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 1lzt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 2 V N 2.647 122.564 119.914 0.005 0.000 2.459 2 V HA 0.580 4.691 4.120 -0.015 0.000 0.295 2 V C -0.136 175.990 176.094 0.054 0.000 1.029 2 V CA -0.837 61.531 62.300 0.113 0.000 0.874 2 V CB 0.816 32.690 31.823 0.085 0.000 0.985 2 V HN 0.570 nan 8.190 nan 0.000 0.438 3 F N 1.583 121.537 119.950 0.006 0.000 2.411 3 F HA 0.738 5.265 4.527 0.001 0.000 0.324 3 F C 1.306 176.982 175.800 -0.207 0.000 1.086 3 F CA 0.309 58.237 58.000 -0.119 0.000 1.028 3 F CB 1.326 40.190 39.000 -0.225 0.000 1.284 3 F HN 0.716 nan 8.300 nan 0.000 0.501 4 G N 0.613 109.413 108.800 -0.000 0.000 2.572 4 G HA2 0.181 4.132 3.960 -0.015 0.000 0.261 4 G HA3 0.181 4.132 3.960 -0.015 0.000 0.261 4 G C 0.592 175.300 174.900 -0.321 0.000 1.197 4 G CA -0.550 44.497 45.100 -0.088 0.000 0.870 4 G HN 0.778 nan 8.290 nan 0.000 0.548 5 R N -0.422 119.912 120.500 -0.276 0.000 2.193 5 R HA -0.011 4.320 4.340 -0.015 0.000 0.213 5 R C 1.784 177.985 176.300 -0.165 0.000 1.055 5 R CA 1.044 56.881 56.100 -0.439 0.000 0.995 5 R CB -0.398 29.953 30.300 0.084 0.000 0.893 5 R HN 0.492 nan 8.270 nan 0.000 0.459 6 c N 0.792 119.356 118.600 -0.060 0.000 2.475 6 c HA 0.088 4.649 4.570 -0.015 0.000 0.279 6 c C 2.165 176.252 174.090 -0.005 0.000 1.322 6 c CA 0.409 56.733 56.329 -0.010 0.000 1.734 6 c CB -0.320 42.196 42.510 0.011 0.000 2.005 6 c HN 0.529 nan 8.230 nan 0.000 0.495 7 E N 0.723 120.933 120.200 0.017 0.000 2.107 7 E HA -0.124 4.217 4.350 -0.015 0.000 0.191 7 E C 1.897 178.575 176.600 0.131 0.000 0.982 7 E CA 0.673 57.137 56.400 0.106 0.000 0.809 7 E CB -0.238 29.557 29.700 0.158 0.000 0.756 7 E HN 0.441 nan 8.360 nan 0.000 0.459 8 L N -0.028 121.160 121.223 -0.058 0.000 2.179 8 L HA 0.084 4.416 4.340 -0.015 0.000 0.208 8 L C 1.963 178.697 176.870 -0.227 0.000 1.096 8 L CA 1.426 56.006 54.840 -0.433 0.000 0.779 8 L CB -0.534 41.142 42.059 -0.639 0.000 0.922 8 L HN 0.104 nan 8.230 nan 0.000 0.443 9 A N -0.437 122.312 122.820 -0.118 0.000 1.902 9 A HA -0.144 4.167 4.320 -0.015 0.000 0.217 9 A C 2.433 179.999 177.584 -0.030 0.000 1.181 9 A CA 1.790 53.802 52.037 -0.041 0.000 0.623 9 A CB -1.053 17.961 19.000 0.022 0.000 0.818 9 A HN 0.507 nan 8.150 nan 0.000 0.443 10 A N -0.312 122.500 122.820 -0.014 0.000 1.898 10 A HA 0.229 4.541 4.320 -0.015 0.000 0.216 10 A C 2.490 180.074 177.584 0.001 0.000 1.181 10 A CA 1.888 53.928 52.037 0.004 0.000 0.620 10 A CB -0.949 18.065 19.000 0.023 0.000 0.819 10 A HN 1.029 nan 8.150 nan 0.000 0.442 11 A N -0.579 122.240 122.820 -0.001 0.000 1.902 11 A HA -0.116 4.195 4.320 -0.015 0.000 0.217 11 A C 2.247 179.847 177.584 0.026 0.000 1.181 11 A CA 1.771 53.831 52.037 0.038 0.000 0.623 11 A CB -0.523 18.479 19.000 0.005 0.000 0.818 11 A HN 0.516 nan 8.150 nan 0.000 0.443 12 M N -1.066 118.475 119.600 -0.098 0.000 2.159 12 M HA -0.145 4.326 4.480 -0.015 0.000 0.263 12 M C 2.254 178.493 176.300 -0.100 0.000 1.063 12 M CA 1.823 57.034 55.300 -0.148 0.000 1.110 12 M CB -0.229 32.252 32.600 -0.199 0.000 1.374 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.284 120.652 120.400 -0.054 0.000 2.057 13 K HA -0.140 4.171 4.320 -0.015 0.000 0.207 13 K C 1.987 178.564 176.600 -0.040 0.000 1.049 13 K CA 1.277 57.543 56.287 -0.035 0.000 0.931 13 K CB 0.063 32.559 32.500 -0.007 0.000 0.714 13 K HN 0.234 nan 8.250 nan 0.000 0.440 14 R N -0.725 119.757 120.500 -0.030 0.000 2.115 14 R HA -0.098 4.233 4.340 -0.015 0.000 0.230 14 R C 1.088 177.299 176.300 -0.149 0.000 1.111 14 R CA 1.267 57.325 56.100 -0.071 0.000 0.976 14 R CB -0.159 30.084 30.300 -0.094 0.000 0.870 14 R HN 0.343 nan 8.270 nan 0.000 0.445 15 H N -0.887 118.111 119.070 -0.119 0.000 2.567 15 H HA 0.170 4.716 4.556 -0.017 0.000 0.294 15 H C 0.675 175.879 175.328 -0.207 0.000 1.050 15 H CA 0.421 56.376 56.048 -0.156 0.000 1.168 15 H CB 0.344 29.993 29.762 -0.189 0.000 1.422 15 H HN 0.352 nan 8.280 nan 0.000 0.562 16 G N 1.085 109.831 108.800 -0.090 0.000 2.422 16 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.301 16 G HA3 -0.310 3.641 3.960 -0.015 0.000 0.301 16 G C 0.974 175.789 174.900 -0.142 0.000 0.981 16 G CA 0.517 45.566 45.100 -0.085 0.000 0.994 16 G HN 0.512 nan 8.290 nan 0.000 0.514 17 L N -0.713 120.342 121.223 -0.280 0.000 2.341 17 L HA 0.072 4.403 4.340 -0.015 0.000 0.214 17 L C 1.417 178.198 176.870 -0.148 0.000 1.115 17 L CA 0.485 54.994 54.840 -0.552 0.000 0.820 17 L CB -0.068 41.410 42.059 -0.970 0.000 0.944 17 L HN 0.310 nan 8.230 nan 0.000 0.452 18 D N 1.204 121.589 120.400 -0.024 0.000 2.368 18 D HA -0.068 4.563 4.640 -0.015 0.000 0.268 18 D C 0.316 176.732 176.300 0.193 0.000 1.298 18 D CA 0.586 54.663 54.000 0.128 0.000 0.938 18 D CB -0.044 40.808 40.800 0.087 0.000 1.101 18 D HN 0.104 nan 8.370 nan 0.000 0.509 19 N N 1.954 120.842 118.700 0.313 0.000 2.882 19 N HA -0.276 4.455 4.740 -0.015 0.000 0.249 19 N C -1.080 174.600 175.510 0.283 0.000 1.079 19 N CA 0.268 53.476 53.050 0.262 0.000 0.800 19 N CB -1.753 36.820 38.487 0.143 0.000 1.124 19 N HN 0.471 nan 8.380 nan 0.000 0.557 20 Y N 1.698 122.158 120.300 0.266 0.000 2.496 20 Y HA 0.244 4.786 4.550 -0.014 0.000 0.334 20 Y C 1.181 177.277 175.900 0.327 0.000 1.080 20 Y CA 0.221 58.457 58.100 0.227 0.000 1.355 20 Y CB 0.381 38.936 38.460 0.159 0.000 1.193 20 Y HN 0.129 nan 8.280 nan 0.000 0.523 21 R N 3.547 123.847 120.500 -0.333 0.000 3.994 21 R HA -0.205 4.126 4.340 -0.015 0.000 0.403 21 R C 0.939 177.110 176.300 -0.215 0.000 1.126 21 R CA 1.059 57.030 56.100 -0.214 0.000 1.143 21 R CB -2.193 27.945 30.300 -0.271 0.000 1.695 21 R HN 1.558 nan 8.270 nan 0.000 0.555 22 G N -0.925 107.802 108.800 -0.121 0.000 2.144 22 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.218 22 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.218 22 G C -0.479 174.252 174.900 -0.281 0.000 0.988 22 G CA 0.228 45.188 45.100 -0.234 0.000 0.659 22 G HN 0.245 nan 8.290 nan 0.000 0.522 23 Y N 1.880 122.234 120.300 0.089 0.000 2.356 23 Y HA 0.604 5.146 4.550 -0.015 0.000 0.334 23 Y C 0.936 176.986 175.900 0.250 0.000 0.958 23 Y CA -0.937 57.179 58.100 0.027 0.000 1.196 23 Y CB 1.398 39.737 38.460 -0.201 0.000 1.137 23 Y HN 0.404 nan 8.280 nan 0.000 0.485 24 S N 3.273 119.145 115.700 0.286 0.000 2.558 24 S HA -0.045 4.416 4.470 -0.015 0.000 0.288 24 S C 1.341 176.168 174.600 0.379 0.000 1.318 24 S CA -0.663 57.699 58.200 0.271 0.000 1.056 24 S CB 0.591 63.902 63.200 0.186 0.000 0.853 24 S HN 0.769 nan 8.310 nan 0.000 0.505 25 L N 4.884 126.354 121.223 0.412 0.000 2.021 25 L HA 0.016 4.347 4.340 -0.015 0.000 0.215 25 L C 2.419 179.512 176.870 0.373 0.000 1.074 25 L CA 2.717 57.809 54.840 0.420 0.000 0.760 25 L CB -1.696 40.490 42.059 0.212 0.000 0.889 25 L HN 0.999 nan 8.230 nan 0.000 0.433 26 G N -0.726 108.244 108.800 0.285 0.000 2.475 26 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.220 26 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.220 26 G C 1.493 176.552 174.900 0.265 0.000 1.125 26 G CA 0.988 46.259 45.100 0.285 0.000 0.755 26 G HN 0.551 nan 8.290 nan 0.000 0.565 27 N N -0.512 118.298 118.700 0.184 0.000 2.376 27 N HA -0.036 4.695 4.740 -0.015 0.000 0.177 27 N C 1.850 177.332 175.510 -0.046 0.000 1.024 27 N CA 0.505 53.623 53.050 0.113 0.000 0.893 27 N CB -0.112 38.321 38.487 -0.091 0.000 0.980 27 N HN 0.563 nan 8.380 nan 0.000 0.439 28 W N 1.050 122.332 121.300 -0.029 0.000 2.409 28 W HA -0.018 4.633 4.660 -0.015 0.000 0.299 28 W C 2.257 178.671 176.519 -0.175 0.000 1.203 28 W CA 0.129 57.360 57.345 -0.190 0.000 1.298 28 W CB -0.554 28.800 29.460 -0.175 0.000 1.127 28 W HN -0.213 nan 8.180 nan 0.000 0.528 29 V N -0.450 119.538 119.914 0.122 0.000 2.343 29 V HA -0.349 3.762 4.120 -0.015 0.000 0.247 29 V C 2.149 178.126 176.094 -0.195 0.000 1.051 29 V CA 1.749 64.076 62.300 0.045 0.000 1.036 29 V CB -1.196 30.715 31.823 0.147 0.000 0.654 29 V HN 0.417 nan 8.190 nan 0.000 0.451 30 c N 0.266 118.639 118.600 -0.377 0.000 2.446 30 c HA -0.069 4.492 4.570 -0.015 0.000 0.277 30 c C 3.098 177.006 174.090 -0.303 0.000 1.275 30 c CA 0.827 56.733 56.329 -0.704 0.000 1.727 30 c CB -1.191 41.127 42.510 -0.319 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.486 31 A N 0.219 122.969 122.820 -0.117 0.000 1.908 31 A HA 0.070 4.381 4.320 -0.015 0.000 0.218 31 A C 2.403 179.899 177.584 -0.148 0.000 1.181 31 A CA 2.282 54.272 52.037 -0.078 0.000 0.627 31 A CB -1.071 17.759 19.000 -0.282 0.000 0.818 31 A HN 0.835 nan 8.150 nan 0.000 0.445 32 A N -0.457 122.257 122.820 -0.175 0.000 2.016 32 A HA 0.026 4.337 4.320 -0.015 0.000 0.217 32 A C 1.979 179.383 177.584 -0.300 0.000 1.162 32 A CA 2.005 53.961 52.037 -0.135 0.000 0.662 32 A CB -0.308 18.672 19.000 -0.034 0.000 0.812 32 A HN 0.472 nan 8.150 nan 0.000 0.450 33 K N 0.136 120.143 120.400 -0.656 0.000 1.991 33 K HA -0.105 4.206 4.320 -0.015 0.000 0.212 33 K C 1.263 177.291 176.600 -0.954 0.000 1.049 33 K CA 2.121 57.584 56.287 -1.372 0.000 0.932 33 K CB -0.797 30.686 32.500 -1.696 0.000 0.717 33 K HN 0.403 nan 8.250 nan 0.000 0.441 34 F N 0.497 120.198 119.950 -0.414 0.000 2.664 34 F HA 0.118 4.638 4.527 -0.012 0.000 0.296 34 F C 2.131 177.830 175.800 -0.169 0.000 1.125 34 F CA 0.249 58.102 58.000 -0.245 0.000 1.444 34 F CB 0.313 39.194 39.000 -0.199 0.000 1.114 34 F HN 0.101 nan 8.300 nan 0.000 0.576 35 E N -0.396 119.794 120.200 -0.017 0.000 2.127 35 E HA -0.011 4.330 4.350 -0.015 0.000 0.191 35 E C 1.647 178.240 176.600 -0.012 0.000 0.964 35 E CA 1.381 57.803 56.400 0.037 0.000 0.832 35 E CB -0.020 29.716 29.700 0.060 0.000 0.790 35 E HN 0.325 nan 8.360 nan 0.000 0.465 36 S N -0.700 114.954 115.700 -0.078 0.000 2.893 36 S HA 0.152 4.613 4.470 -0.015 0.000 0.258 36 S C 0.302 174.849 174.600 -0.088 0.000 1.034 36 S CA -0.063 58.113 58.200 -0.040 0.000 1.167 36 S CB 0.235 63.445 63.200 0.018 0.000 1.137 36 S HN 0.069 nan 8.310 nan 0.000 0.650 37 N N 1.038 119.588 118.700 -0.250 0.000 2.741 37 N HA -0.211 4.520 4.740 -0.015 0.000 0.250 37 N C -0.341 175.100 175.510 -0.114 0.000 1.115 37 N CA 0.967 53.813 53.050 -0.339 0.000 0.724 37 N CB -1.978 36.416 38.487 -0.154 0.000 1.090 37 N HN 0.532 nan 8.380 nan 0.000 0.558 38 F N -3.917 116.012 119.950 -0.035 0.000 2.699 38 F HA -0.251 4.268 4.527 -0.014 0.000 0.343 38 F C 0.797 176.661 175.800 0.106 0.000 0.633 38 F CA 0.536 58.553 58.000 0.027 0.000 1.365 38 F CB -1.967 37.068 39.000 0.057 0.000 1.795 38 F HN 0.326 nan 8.300 nan 0.000 0.304 39 N N 1.350 120.174 118.700 0.206 0.000 2.411 39 N HA 0.208 4.939 4.740 -0.015 0.000 0.259 39 N C 1.328 176.926 175.510 0.147 0.000 1.103 39 N CA 0.953 54.097 53.050 0.157 0.000 0.954 39 N CB 1.174 39.717 38.487 0.094 0.000 1.085 39 N HN 0.306 nan 8.380 nan 0.000 0.485 40 T N 1.006 115.660 114.554 0.167 0.000 2.962 40 T HA -0.138 4.204 4.350 -0.015 0.000 0.270 40 T C 1.276 176.045 174.700 0.115 0.000 1.088 40 T CA 1.145 63.336 62.100 0.151 0.000 1.127 40 T CB 0.045 69.014 68.868 0.168 0.000 0.883 40 T HN 0.465 nan 8.240 nan 0.000 0.493 41 Q N 0.693 120.554 119.800 0.101 0.000 2.360 41 Q HA 0.531 4.862 4.340 -0.015 0.000 0.202 41 Q C 0.863 176.913 176.000 0.084 0.000 0.915 41 Q CA -0.054 55.803 55.803 0.090 0.000 0.943 41 Q CB 0.053 28.833 28.738 0.070 0.000 1.064 41 Q HN 0.720 nan 8.270 nan 0.000 0.511 42 A N 0.800 123.667 122.820 0.078 0.000 2.498 42 A HA 0.340 4.652 4.320 -0.015 0.000 0.239 42 A C 0.244 177.851 177.584 0.038 0.000 1.068 42 A CA 0.535 52.603 52.037 0.053 0.000 0.766 42 A CB 0.063 19.093 19.000 0.050 0.000 1.003 42 A HN 0.277 nan 8.150 nan 0.000 0.497 43 T N -0.271 114.277 114.554 -0.009 0.000 2.916 43 T HA 0.654 4.995 4.350 -0.015 0.000 0.305 43 T C -0.970 173.668 174.700 -0.102 0.000 1.119 43 T CA -0.883 61.153 62.100 -0.106 0.000 1.008 43 T CB 1.458 70.247 68.868 -0.132 0.000 1.129 43 T HN 0.566 nan 8.240 nan 0.000 0.480 44 N N 0.462 119.081 118.700 -0.135 0.000 2.549 44 N HA 0.364 5.095 4.740 -0.015 0.000 0.290 44 N C -1.051 174.399 175.510 -0.100 0.000 1.122 44 N CA -0.542 52.464 53.050 -0.074 0.000 0.885 44 N CB 1.816 40.277 38.487 -0.043 0.000 1.455 44 N HN 0.480 nan 8.380 nan 0.000 0.521 45 R N 1.828 122.280 120.500 -0.081 0.000 2.298 45 R HA 0.300 4.631 4.340 -0.015 0.000 0.310 45 R C -0.518 175.760 176.300 -0.035 0.000 1.068 45 R CA 0.020 56.075 56.100 -0.074 0.000 0.957 45 R CB 0.380 30.649 30.300 -0.052 0.000 1.003 45 R HN 0.596 nan 8.270 nan 0.000 0.454 46 N N -0.810 117.880 118.700 -0.018 0.000 2.483 46 N HA 0.113 4.844 4.740 -0.015 0.000 0.285 46 N C 0.984 176.497 175.510 0.006 0.000 1.210 46 N CA -0.548 52.503 53.050 0.001 0.000 0.931 46 N CB 1.477 39.972 38.487 0.014 0.000 1.220 46 N HN 0.471 nan 8.380 nan 0.000 0.542 47 T N -2.584 111.975 114.554 0.009 0.000 2.869 47 T HA -0.222 4.119 4.350 -0.015 0.000 0.270 47 T C 0.973 175.680 174.700 0.013 0.000 1.082 47 T CA 1.388 63.494 62.100 0.010 0.000 1.123 47 T CB -0.451 68.423 68.868 0.010 0.000 0.856 47 T HN 0.679 nan 8.240 nan 0.000 0.499 48 D N 0.967 121.378 120.400 0.019 0.000 2.352 48 D HA 0.232 4.863 4.640 -0.015 0.000 0.232 48 D C 1.642 177.954 176.300 0.020 0.000 1.055 48 D CA 0.644 54.658 54.000 0.023 0.000 0.891 48 D CB -0.672 40.151 40.800 0.038 0.000 0.897 48 D HN 0.612 nan 8.370 nan 0.000 0.529 49 G N -0.095 108.714 108.800 0.015 0.000 2.313 49 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.215 49 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.215 49 G C 0.443 175.355 174.900 0.019 0.000 1.023 49 G CA 0.281 45.388 45.100 0.011 0.000 0.626 49 G HN 0.852 nan 8.290 nan 0.000 0.503 50 S N -0.025 115.692 115.700 0.029 0.000 2.693 50 S HA 0.807 5.268 4.470 -0.015 0.000 0.276 50 S C -0.138 174.473 174.600 0.020 0.000 1.192 50 S CA 0.883 59.111 58.200 0.048 0.000 0.994 50 S CB 2.273 65.518 63.200 0.075 0.000 1.012 50 S HN 0.854 nan 8.310 nan 0.000 0.550 51 T N 1.462 116.014 114.554 -0.002 0.000 2.916 51 T HA 0.466 4.807 4.350 -0.015 0.000 0.305 51 T C -1.795 172.770 174.700 -0.225 0.000 1.119 51 T CA -0.745 61.207 62.100 -0.247 0.000 1.008 51 T CB 1.541 70.120 68.868 -0.482 0.000 1.129 51 T HN 0.662 nan 8.240 nan 0.000 0.480 52 D N 1.176 121.442 120.400 -0.223 0.000 2.175 52 D HA 0.503 5.134 4.640 -0.015 0.000 0.248 52 D C -0.932 175.281 176.300 -0.146 0.000 1.047 52 D CA 0.065 54.048 54.000 -0.028 0.000 0.883 52 D CB 1.194 42.009 40.800 0.026 0.000 1.180 52 D HN 0.427 nan 8.370 nan 0.000 0.438 53 Y N -0.201 120.160 120.300 0.102 0.000 2.524 53 Y HA 0.503 5.044 4.550 -0.016 0.000 0.347 53 Y C 0.978 176.928 175.900 0.084 0.000 1.005 53 Y CA -0.536 57.614 58.100 0.084 0.000 1.025 53 Y CB 2.341 40.848 38.460 0.078 0.000 1.275 53 Y HN 0.634 nan 8.280 nan 0.000 0.460 54 G N 1.471 110.406 108.800 0.227 0.000 2.782 54 G HA2 -0.294 3.658 3.960 -0.015 0.000 0.228 54 G HA3 -0.294 3.658 3.960 -0.015 0.000 0.228 54 G C 0.402 175.374 174.900 0.119 0.000 1.372 54 G CA -0.025 45.169 45.100 0.156 0.000 0.862 54 G HN 0.899 nan 8.290 nan 0.000 0.547 55 I N -0.485 120.139 120.570 0.091 0.000 2.493 55 I HA 0.089 4.250 4.170 -0.015 0.000 0.254 55 I C 2.031 178.176 176.117 0.046 0.000 1.160 55 I CA 1.345 62.683 61.300 0.063 0.000 1.445 55 I CB -0.106 37.912 38.000 0.030 0.000 1.086 55 I HN 0.384 nan 8.210 nan 0.000 0.433 56 L N 0.270 121.540 121.223 0.079 0.000 2.857 56 L HA 0.206 4.537 4.340 -0.015 0.000 0.249 56 L C 0.071 177.102 176.870 0.269 0.000 1.172 56 L CA -0.097 54.796 54.840 0.089 0.000 0.980 56 L CB 0.274 42.389 42.059 0.093 0.000 1.299 56 L HN 0.196 nan 8.230 nan 0.000 0.535 57 Q N 0.855 120.780 119.800 0.208 0.000 2.451 57 Q HA -0.185 4.146 4.340 -0.015 0.000 0.305 57 Q C -0.144 176.000 176.000 0.240 0.000 1.345 57 Q CA 0.889 56.819 55.803 0.212 0.000 0.854 57 Q CB -1.809 27.045 28.738 0.194 0.000 1.162 57 Q HN 0.489 nan 8.270 nan 0.000 0.440 58 I N 1.289 122.014 120.570 0.258 0.000 2.505 58 I HA 0.011 4.173 4.170 -0.015 0.000 0.287 58 I C 1.435 177.764 176.117 0.353 0.000 1.104 58 I CA 0.122 61.565 61.300 0.239 0.000 1.387 58 I CB 0.250 38.381 38.000 0.219 0.000 1.404 58 I HN 0.168 nan 8.210 nan 0.000 0.528 59 N N 4.007 122.934 118.700 0.379 0.000 2.415 59 N HA -0.042 4.689 4.740 -0.015 0.000 0.248 59 N C 1.019 176.787 175.510 0.430 0.000 1.271 59 N CA 0.265 53.565 53.050 0.416 0.000 0.913 59 N CB 1.025 39.765 38.487 0.421 0.000 1.129 59 N HN 0.685 nan 8.380 nan 0.000 0.444 60 S N 1.895 117.796 115.700 0.335 0.000 2.575 60 S HA 0.033 4.494 4.470 -0.015 0.000 0.215 60 S C 1.610 176.195 174.600 -0.026 0.000 0.966 60 S CA -0.087 58.239 58.200 0.211 0.000 0.911 60 S CB 0.130 63.541 63.200 0.352 0.000 0.780 60 S HN 0.694 nan 8.310 nan 0.000 0.514 61 R N -0.310 120.134 120.500 -0.093 0.000 2.119 61 R HA 0.109 4.440 4.340 -0.015 0.000 0.222 61 R C 1.172 176.814 176.300 -1.097 0.000 1.088 61 R CA 1.274 57.048 56.100 -0.544 0.000 0.984 61 R CB -0.083 29.945 30.300 -0.453 0.000 0.884 61 R HN 0.590 nan 8.270 nan 0.000 0.447 62 W N -2.032 119.075 121.300 -0.322 0.000 2.798 62 W HA 0.226 4.876 4.660 -0.016 0.000 0.260 62 W C 1.247 177.201 176.519 -0.942 0.000 1.165 62 W CA -0.496 56.347 57.345 -0.836 0.000 1.501 62 W CB -0.185 28.461 29.460 -1.357 0.000 1.023 62 W HN 0.005 nan 8.180 nan 0.000 0.615 63 W N -0.349 121.050 121.300 0.164 0.000 2.842 63 W HA 0.242 4.893 4.660 -0.015 0.000 0.267 63 W C 0.610 177.152 176.519 0.039 0.000 1.219 63 W CA -0.047 57.367 57.345 0.113 0.000 1.458 63 W CB -0.031 29.502 29.460 0.122 0.000 1.006 63 W HN -0.322 nan 8.180 nan 0.000 0.603 64 c N -0.911 117.794 118.600 0.174 0.000 2.994 64 c HA 0.559 5.120 4.570 -0.015 0.000 0.304 64 c C -0.493 173.581 174.090 -0.028 0.000 1.273 64 c CA -1.219 55.139 56.329 0.048 0.000 1.537 64 c CB 1.058 43.568 42.510 -0.001 0.000 2.001 64 c HN 0.233 nan 8.230 nan 0.000 0.471 65 N N 1.024 119.690 118.700 -0.056 0.000 2.419 65 N HA 0.377 5.108 4.740 -0.015 0.000 0.277 65 N C -0.648 174.810 175.510 -0.086 0.000 1.006 65 N CA -0.020 52.990 53.050 -0.066 0.000 0.923 65 N CB 1.390 39.841 38.487 -0.059 0.000 1.140 65 N HN 0.948 nan 8.380 nan 0.000 0.488 66 D N 2.050 122.416 120.400 -0.057 0.000 2.527 66 D HA 0.175 4.806 4.640 -0.015 0.000 0.224 66 D C 1.004 177.304 176.300 0.001 0.000 1.217 66 D CA 0.105 54.079 54.000 -0.043 0.000 0.819 66 D CB -0.127 40.674 40.800 0.001 0.000 1.061 66 D HN 0.762 nan 8.370 nan 0.000 0.515 67 G N 1.669 110.462 108.800 -0.013 0.000 2.162 67 G HA2 -0.387 3.564 3.960 -0.015 0.000 0.260 67 G HA3 -0.387 3.564 3.960 -0.015 0.000 0.260 67 G C 0.925 175.821 174.900 -0.006 0.000 0.976 67 G CA 0.535 45.626 45.100 -0.015 0.000 0.655 67 G HN 0.555 nan 8.290 nan 0.000 0.533 68 R N -0.718 119.787 120.500 0.008 0.000 2.531 68 R HA 0.294 4.625 4.340 -0.015 0.000 0.316 68 R C -0.121 176.185 176.300 0.010 0.000 0.955 68 R CA 0.249 56.358 56.100 0.014 0.000 1.120 68 R CB 0.370 30.689 30.300 0.032 0.000 1.361 68 R HN 0.248 nan 8.270 nan 0.000 0.534 69 T N 4.105 118.658 114.554 -0.001 0.000 2.749 69 T HA 0.316 4.657 4.350 -0.015 0.000 0.287 69 T C -2.407 172.255 174.700 -0.063 0.000 0.970 69 T CA -1.545 60.543 62.100 -0.020 0.000 0.980 69 T CB 1.799 70.659 68.868 -0.014 0.000 0.924 69 T HN 0.003 nan 8.240 nan 0.000 0.456 70 P HA 0.251 nan 4.420 nan 0.000 0.267 70 P C 0.789 178.019 177.300 -0.118 0.000 1.205 70 P CA 0.236 63.297 63.100 -0.066 0.000 0.765 70 P CB 0.346 32.024 31.700 -0.036 0.000 0.828 71 G N 1.802 110.515 108.800 -0.144 0.000 2.212 71 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.255 71 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.255 71 G C 0.298 175.009 174.900 -0.315 0.000 1.062 71 G CA 0.077 45.055 45.100 -0.202 0.000 0.815 71 G HN 0.755 nan 8.290 nan 0.000 0.497 72 S N -0.834 114.706 115.700 -0.267 0.000 2.516 72 S HA 0.422 4.883 4.470 -0.015 0.000 0.282 72 S C 1.668 176.056 174.600 -0.353 0.000 1.286 72 S CA 0.207 58.218 58.200 -0.315 0.000 1.066 72 S CB 0.394 63.476 63.200 -0.197 0.000 0.884 72 S HN 0.516 nan 8.310 nan 0.000 0.491 73 R N 2.834 123.068 120.500 -0.444 0.000 2.373 73 R HA 0.177 4.508 4.340 -0.015 0.000 0.221 73 R C 0.215 176.375 176.300 -0.233 0.000 0.893 73 R CA -0.142 55.751 56.100 -0.344 0.000 1.049 73 R CB -0.141 29.885 30.300 -0.457 0.000 1.119 73 R HN 0.708 nan 8.270 nan 0.000 0.535 74 N N 1.819 120.390 118.700 -0.215 0.000 2.678 74 N HA -0.186 4.545 4.740 -0.015 0.000 0.268 74 N C 0.227 175.717 175.510 -0.034 0.000 1.010 74 N CA 0.268 53.262 53.050 -0.092 0.000 0.784 74 N CB -0.797 37.647 38.487 -0.072 0.000 0.905 74 N HN 0.323 nan 8.380 nan 0.000 0.552 75 L N -1.139 120.057 121.223 -0.045 0.000 2.313 75 L HA -0.068 4.263 4.340 -0.015 0.000 0.214 75 L C 2.150 179.146 176.870 0.211 0.000 1.119 75 L CA 0.714 55.582 54.840 0.046 0.000 0.809 75 L CB -0.179 41.843 42.059 -0.062 0.000 0.933 75 L HN 0.467 nan 8.230 nan 0.000 0.449 76 c N -0.827 117.938 118.600 0.274 0.000 2.485 76 c HA 0.009 4.570 4.570 -0.015 0.000 0.277 76 c C 1.543 175.698 174.090 0.108 0.000 1.376 76 c CA 0.112 56.569 56.329 0.214 0.000 1.759 76 c CB -1.186 41.455 42.510 0.218 0.000 1.970 76 c HN 0.729 nan 8.230 nan 0.000 0.509 77 N N 0.486 119.224 118.700 0.064 0.000 2.780 77 N HA -0.193 4.538 4.740 -0.015 0.000 0.248 77 N C -0.629 174.894 175.510 0.021 0.000 1.102 77 N CA 0.498 53.566 53.050 0.030 0.000 0.697 77 N CB -0.920 37.589 38.487 0.036 0.000 1.028 77 N HN 0.759 nan 8.380 nan 0.000 0.554 78 I N -3.531 117.051 120.570 0.020 0.000 2.722 78 I HA 0.645 4.806 4.170 -0.015 0.000 0.295 78 I C -2.768 173.333 176.117 -0.027 0.000 1.161 78 I CA -2.241 59.059 61.300 0.000 0.000 1.032 78 I CB 2.245 40.248 38.000 0.006 0.000 1.244 78 I HN -0.245 nan 8.210 nan 0.000 0.421 79 P HA 0.085 nan 4.420 nan 0.000 0.268 79 P C 0.562 177.773 177.300 -0.148 0.000 1.204 79 P CA -0.146 62.905 63.100 -0.082 0.000 0.768 79 P CB 0.820 32.482 31.700 -0.064 0.000 0.842 80 c N 1.607 120.046 118.600 -0.268 0.000 2.419 80 c HA -0.125 4.436 4.570 -0.015 0.000 0.283 80 c C 2.880 176.730 174.090 -0.401 0.000 1.373 80 c CA 1.460 57.497 56.329 -0.486 0.000 1.781 80 c CB -1.971 39.813 42.510 -1.210 0.000 1.886 80 c HN 0.705 nan 8.230 nan 0.000 0.520 81 S N 2.315 117.871 115.700 -0.241 0.000 2.400 81 S HA -0.177 4.284 4.470 -0.015 0.000 0.232 81 S C 1.997 176.570 174.600 -0.045 0.000 1.025 81 S CA 1.465 59.608 58.200 -0.094 0.000 0.993 81 S CB -0.577 62.590 63.200 -0.055 0.000 0.808 81 S HN 0.658 nan 8.310 nan 0.000 0.478 82 A N 2.209 124.995 122.820 -0.057 0.000 1.908 82 A HA 0.088 4.399 4.320 -0.015 0.000 0.218 82 A C 2.213 179.789 177.584 -0.014 0.000 1.181 82 A CA 1.567 53.587 52.037 -0.028 0.000 0.627 82 A CB -0.866 18.117 19.000 -0.029 0.000 0.818 82 A HN 0.610 nan 8.150 nan 0.000 0.445 83 L N -0.793 120.417 121.223 -0.022 0.000 2.599 83 L HA 0.119 4.450 4.340 -0.015 0.000 0.230 83 L C 0.752 177.664 176.870 0.070 0.000 1.141 83 L CA 0.067 54.921 54.840 0.025 0.000 0.877 83 L CB -0.228 41.863 42.059 0.053 0.000 1.009 83 L HN 0.315 nan 8.230 nan 0.000 0.447 84 L N -1.589 119.671 121.223 0.062 0.000 2.910 84 L HA 0.209 4.540 4.340 -0.015 0.000 0.252 84 L C 1.049 177.958 176.870 0.064 0.000 1.195 84 L CA -0.125 54.767 54.840 0.088 0.000 1.003 84 L CB 0.389 42.519 42.059 0.117 0.000 1.328 84 L HN 0.045 nan 8.230 nan 0.000 0.540 85 S N -0.971 114.759 115.700 0.049 0.000 2.603 85 S HA 0.137 4.598 4.470 -0.015 0.000 0.268 85 S C 1.412 176.051 174.600 0.066 0.000 1.317 85 S CA -0.185 58.042 58.200 0.045 0.000 1.012 85 S CB 1.637 64.855 63.200 0.030 0.000 0.926 85 S HN 0.161 nan 8.310 nan 0.000 0.539 86 S N 0.996 116.729 115.700 0.055 0.000 2.428 86 S HA -0.029 4.433 4.470 -0.015 0.000 0.230 86 S C 0.550 175.215 174.600 0.110 0.000 1.014 86 S CA 0.535 58.775 58.200 0.066 0.000 0.957 86 S CB -0.358 62.852 63.200 0.018 0.000 0.784 86 S HN 0.821 nan 8.310 nan 0.000 0.499 87 D N 1.456 121.909 120.400 0.087 0.000 2.312 87 D HA 0.065 4.697 4.640 -0.015 0.000 0.252 87 D C 0.872 177.199 176.300 0.045 0.000 1.150 87 D CA -0.230 53.823 54.000 0.089 0.000 0.870 87 D CB 0.802 41.636 40.800 0.056 0.000 1.153 87 D HN 0.398 nan 8.370 nan 0.000 0.457 88 I N 0.919 121.474 120.570 -0.026 0.000 3.810 88 I HA 0.071 4.232 4.170 -0.015 0.000 0.322 88 I C 1.244 177.169 176.117 -0.320 0.000 1.288 88 I CA -0.445 60.753 61.300 -0.171 0.000 1.143 88 I CB 0.076 37.904 38.000 -0.287 0.000 1.012 88 I HN 0.084 nan 8.210 nan 0.000 0.423 89 T N 1.574 115.958 114.554 -0.283 0.000 2.643 89 T HA -0.146 4.195 4.350 -0.015 0.000 0.264 89 T C 2.215 176.835 174.700 -0.132 0.000 1.045 89 T CA 1.960 63.912 62.100 -0.246 0.000 1.155 89 T CB -0.298 68.583 68.868 0.021 0.000 0.863 89 T HN 0.600 nan 8.240 nan 0.000 0.420 90 A N 1.621 124.400 122.820 -0.069 0.000 1.865 90 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 90 A C 2.624 180.173 177.584 -0.058 0.000 1.191 90 A CA 2.229 54.242 52.037 -0.040 0.000 0.623 90 A CB -1.080 17.909 19.000 -0.017 0.000 0.826 90 A HN 0.453 nan 8.150 nan 0.000 0.444 91 S N -0.694 114.964 115.700 -0.071 0.000 2.399 91 S HA -0.107 4.354 4.470 -0.015 0.000 0.231 91 S C 1.761 176.279 174.600 -0.138 0.000 1.022 91 S CA 1.360 59.519 58.200 -0.069 0.000 0.983 91 S CB -0.322 62.840 63.200 -0.062 0.000 0.803 91 S HN 0.337 nan 8.310 nan 0.000 0.480 92 V N 2.740 122.513 119.914 -0.236 0.000 2.591 92 V HA -0.063 4.048 4.120 -0.015 0.000 0.249 92 V C 1.839 177.797 176.094 -0.227 0.000 1.053 92 V CA 1.125 63.248 62.300 -0.296 0.000 1.068 92 V CB -0.585 30.982 31.823 -0.427 0.000 0.689 92 V HN 0.449 nan 8.190 nan 0.000 0.462 93 N N -0.701 117.912 118.700 -0.145 0.000 2.309 93 N HA -0.142 4.589 4.740 -0.015 0.000 0.182 93 N C 1.793 177.264 175.510 -0.065 0.000 1.018 93 N CA 1.522 54.513 53.050 -0.098 0.000 0.876 93 N CB -0.641 37.822 38.487 -0.040 0.000 0.972 93 N HN 0.520 nan 8.380 nan 0.000 0.434 94 c N 1.042 119.615 118.600 -0.045 0.000 2.489 94 c HA 0.198 4.760 4.570 -0.015 0.000 0.279 94 c C 2.840 176.904 174.090 -0.042 0.000 1.266 94 c CA 0.940 57.263 56.329 -0.010 0.000 1.707 94 c CB -1.122 41.411 42.510 0.038 0.000 2.059 94 c HN 0.465 nan 8.230 nan 0.000 0.481 95 A N 0.301 123.120 122.820 -0.002 0.000 1.948 95 A HA -0.231 4.080 4.320 -0.015 0.000 0.220 95 A C 2.237 179.873 177.584 0.086 0.000 1.177 95 A CA 1.993 54.122 52.037 0.154 0.000 0.636 95 A CB -0.685 18.400 19.000 0.141 0.000 0.815 95 A HN 0.764 nan 8.150 nan 0.000 0.449 96 K N -0.599 119.727 120.400 -0.123 0.000 2.063 96 K HA -0.207 4.104 4.320 -0.015 0.000 0.208 96 K C 2.233 178.904 176.600 0.119 0.000 1.048 96 K CA 1.828 58.017 56.287 -0.165 0.000 0.928 96 K CB -0.169 32.108 32.500 -0.372 0.000 0.713 96 K HN 0.528 nan 8.250 nan 0.000 0.442 97 K N 1.126 121.550 120.400 0.040 0.000 2.009 97 K HA -0.138 4.173 4.320 -0.015 0.000 0.210 97 K C 2.004 178.617 176.600 0.021 0.000 1.049 97 K CA 1.375 57.709 56.287 0.078 0.000 0.929 97 K CB -0.097 32.474 32.500 0.119 0.000 0.714 97 K HN 0.037 nan 8.250 nan 0.000 0.440 98 I N 0.107 120.534 120.570 -0.237 0.000 2.179 98 I HA -0.253 3.908 4.170 -0.015 0.000 0.242 98 I C 2.188 178.208 176.117 -0.161 0.000 1.088 98 I CA 0.851 61.795 61.300 -0.594 0.000 1.357 98 I CB -0.152 37.251 38.000 -0.996 0.000 1.051 98 I HN 0.023 nan 8.210 nan 0.000 0.409 99 V N 0.030 119.982 119.914 0.063 0.000 2.594 99 V HA -0.159 3.952 4.120 -0.015 0.000 0.253 99 V C 1.021 177.230 176.094 0.192 0.000 1.069 99 V CA 1.149 63.586 62.300 0.229 0.000 1.082 99 V CB -0.281 31.860 31.823 0.529 0.000 0.680 99 V HN 0.273 nan 8.190 nan 0.000 0.469 100 S N 0.326 116.138 115.700 0.186 0.000 2.489 100 S HA 0.450 4.911 4.470 -0.015 0.000 0.277 100 S C -0.133 174.553 174.600 0.144 0.000 1.230 100 S CA -0.463 57.824 58.200 0.146 0.000 1.053 100 S CB 0.933 64.237 63.200 0.174 0.000 0.955 100 S HN 0.630 nan 8.310 nan 0.000 0.488 101 D N 1.718 122.190 120.400 0.120 0.000 4.746 101 D HA -0.018 4.613 4.640 -0.015 0.000 0.186 101 D C 0.112 176.466 176.300 0.089 0.000 0.585 101 D CA 0.192 54.270 54.000 0.129 0.000 1.212 101 D CB -1.095 39.834 40.800 0.216 0.000 1.113 101 D HN 0.717 nan 8.370 nan 0.000 0.598 102 G N 1.149 109.996 108.800 0.078 0.000 3.191 102 G HA2 0.360 4.311 3.960 -0.015 0.000 0.309 102 G HA3 0.360 4.311 3.960 -0.015 0.000 0.309 102 G C -0.265 174.640 174.900 0.008 0.000 1.596 102 G CA -0.547 44.578 45.100 0.041 0.000 0.955 102 G HN 0.267 nan 8.290 nan 0.000 0.508 103 N N 1.717 120.430 118.700 0.021 0.000 2.982 103 N HA -0.085 4.646 4.740 -0.015 0.000 0.284 103 N C 1.314 176.822 175.510 -0.004 0.000 1.542 103 N CA 0.633 53.694 53.050 0.019 0.000 1.063 103 N CB 0.558 39.117 38.487 0.121 0.000 1.445 103 N HN 0.551 nan 8.380 nan 0.000 0.584 104 G N 0.141 108.919 108.800 -0.037 0.000 2.529 104 G HA2 0.057 4.008 3.960 -0.015 0.000 0.277 104 G HA3 0.057 4.008 3.960 -0.015 0.000 0.277 104 G C 1.008 175.773 174.900 -0.225 0.000 1.383 104 G CA -0.510 44.563 45.100 -0.044 0.000 1.050 104 G HN 0.231 nan 8.290 nan 0.000 0.526 105 M N -0.370 118.827 119.600 -0.673 0.000 2.659 105 M HA -0.009 4.463 4.480 -0.015 0.000 0.243 105 M C 2.051 178.100 176.300 -0.419 0.000 1.111 105 M CA 0.293 54.953 55.300 -1.067 0.000 1.070 105 M CB -0.359 30.718 32.600 -2.538 0.000 1.525 105 M HN 0.576 nan 8.290 nan 0.000 0.517 106 N N 0.649 119.235 118.700 -0.191 0.000 2.334 106 N HA -0.144 4.587 4.740 -0.015 0.000 0.187 106 N C 1.600 177.115 175.510 0.007 0.000 1.016 106 N CA 1.115 54.217 53.050 0.086 0.000 0.879 106 N CB 0.001 38.523 38.487 0.059 0.000 0.965 106 N HN 0.350 nan 8.380 nan 0.000 0.438 107 A N 0.068 122.798 122.820 -0.150 0.000 2.015 107 A HA -0.091 4.220 4.320 -0.015 0.000 0.219 107 A C 0.161 177.507 177.584 -0.398 0.000 1.163 107 A CA 0.656 52.440 52.037 -0.421 0.000 0.646 107 A CB -0.066 18.403 19.000 -0.885 0.000 0.806 107 A HN 0.315 nan 8.150 nan 0.000 0.448 108 W N 0.716 121.969 121.300 -0.077 0.000 2.291 108 W HA 0.386 5.037 4.660 -0.014 0.000 0.312 108 W C 1.171 177.734 176.519 0.073 0.000 1.061 108 W CA -0.301 57.036 57.345 -0.013 0.000 1.296 108 W CB 0.929 30.372 29.460 -0.030 0.000 1.223 108 W HN 0.163 nan 8.180 nan 0.000 0.421 109 V N 1.791 121.829 119.914 0.207 0.000 2.515 109 V HA -0.210 3.901 4.120 -0.015 0.000 0.250 109 V C 1.817 177.990 176.094 0.131 0.000 1.058 109 V CA 2.330 64.710 62.300 0.134 0.000 1.064 109 V CB -0.714 31.150 31.823 0.069 0.000 0.675 109 V HN 0.484 nan 8.190 nan 0.000 0.461 110 A N -0.485 122.428 122.820 0.156 0.000 1.929 110 A HA -0.118 4.193 4.320 -0.015 0.000 0.216 110 A C 1.916 179.535 177.584 0.058 0.000 1.176 110 A CA 1.381 53.466 52.037 0.081 0.000 0.628 110 A CB -1.059 18.020 19.000 0.131 0.000 0.816 110 A HN 0.873 nan 8.150 nan 0.000 0.444 111 W N 0.961 122.253 121.300 -0.013 0.000 2.388 111 W HA -0.168 4.483 4.660 -0.016 0.000 0.294 111 W C 2.334 178.816 176.519 -0.062 0.000 1.212 111 W CA 1.775 59.076 57.345 -0.073 0.000 1.271 111 W CB -0.025 29.355 29.460 -0.133 0.000 1.126 111 W HN 0.323 nan 8.180 nan 0.000 0.535 112 R N 0.341 120.948 120.500 0.178 0.000 2.075 112 R HA -0.148 4.183 4.340 -0.015 0.000 0.232 112 R C 1.536 177.704 176.300 -0.219 0.000 1.126 112 R CA 1.941 58.023 56.100 -0.030 0.000 0.963 112 R CB -0.683 29.727 30.300 0.184 0.000 0.858 112 R HN 0.147 nan 8.270 nan 0.000 0.435 113 N N 0.193 118.796 118.700 -0.161 0.000 2.415 113 N HA -0.018 4.713 4.740 -0.015 0.000 0.176 113 N C 0.887 176.223 175.510 -0.291 0.000 1.042 113 N CA 0.828 53.765 53.050 -0.188 0.000 0.902 113 N CB 0.276 38.689 38.487 -0.124 0.000 0.986 113 N HN 0.358 nan 8.380 nan 0.000 0.447 114 R N -1.288 118.981 120.500 -0.386 0.000 2.521 114 R HA 0.346 4.677 4.340 -0.015 0.000 0.289 114 R C 0.740 176.759 176.300 -0.468 0.000 0.936 114 R CA 0.036 55.814 56.100 -0.537 0.000 1.089 114 R CB 0.359 30.011 30.300 -1.080 0.000 1.348 114 R HN 0.116 nan 8.270 nan 0.000 0.536 115 c N 0.358 118.648 118.600 -0.518 0.000 2.478 115 c HA 0.209 4.770 4.570 -0.015 0.000 0.397 115 c C 2.333 176.011 174.090 -0.687 0.000 1.360 115 c CA -0.189 55.854 56.329 -0.477 0.000 2.191 115 c CB 0.110 42.334 42.510 -0.478 0.000 2.654 115 c HN 0.401 nan 8.230 nan 0.000 0.548 116 K N 1.534 121.279 120.400 -1.091 0.000 2.032 116 K HA -0.207 4.104 4.320 -0.015 0.000 0.218 116 K C 1.969 178.327 176.600 -0.403 0.000 1.054 116 K CA 2.350 58.068 56.287 -0.949 0.000 0.941 116 K CB -0.653 31.314 32.500 -0.889 0.000 0.720 116 K HN 0.519 nan 8.250 nan 0.000 0.449 117 G N 0.513 109.161 108.800 -0.254 0.000 2.402 117 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.216 117 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.216 117 G C 0.785 175.635 174.900 -0.083 0.000 1.162 117 G CA 1.015 46.034 45.100 -0.135 0.000 0.777 117 G HN 0.612 nan 8.290 nan 0.000 0.539 118 T N -1.045 113.463 114.554 -0.077 0.000 2.636 118 T HA -0.036 4.305 4.350 -0.015 0.000 0.348 118 T C 0.330 175.046 174.700 0.026 0.000 1.076 118 T CA 0.164 62.256 62.100 -0.012 0.000 1.064 118 T CB 0.544 69.417 68.868 0.008 0.000 0.995 118 T HN 0.124 nan 8.240 nan 0.000 0.547 119 D N 1.387 121.810 120.400 0.039 0.000 2.541 119 D HA 0.068 4.699 4.640 -0.015 0.000 0.231 119 D C 1.611 177.978 176.300 0.112 0.000 1.163 119 D CA -0.154 53.876 54.000 0.050 0.000 1.077 119 D CB 0.046 40.855 40.800 0.015 0.000 1.110 119 D HN 0.548 nan 8.370 nan 0.000 0.499 120 V N 1.168 121.179 119.914 0.161 0.000 2.970 120 V HA -0.186 3.925 4.120 -0.015 0.000 0.260 120 V C 2.000 178.267 176.094 0.288 0.000 1.100 120 V CA 0.806 63.293 62.300 0.311 0.000 1.122 120 V CB -0.730 31.274 31.823 0.302 0.000 0.721 120 V HN 0.355 nan 8.190 nan 0.000 0.483 121 Q N 0.892 120.793 119.800 0.168 0.000 2.508 121 Q HA -0.015 4.316 4.340 -0.015 0.000 0.214 121 Q C 2.352 178.394 176.000 0.071 0.000 0.979 121 Q CA 1.251 57.133 55.803 0.132 0.000 0.911 121 Q CB -0.332 28.459 28.738 0.087 0.000 0.969 121 Q HN 0.790 nan 8.270 nan 0.000 0.504 122 A N 0.078 122.900 122.820 0.003 0.000 1.930 122 A HA -0.154 4.157 4.320 -0.015 0.000 0.217 122 A C 1.202 178.620 177.584 -0.276 0.000 1.175 122 A CA 0.730 52.665 52.037 -0.171 0.000 0.627 122 A CB -0.771 18.058 19.000 -0.284 0.000 0.815 122 A HN 0.529 nan 8.150 nan 0.000 0.443 123 W N 0.290 121.638 121.300 0.080 0.000 2.721 123 W HA 0.101 4.751 4.660 -0.017 0.000 0.245 123 W C 1.452 178.016 176.519 0.074 0.000 1.276 123 W CA 0.779 58.180 57.345 0.092 0.000 1.342 123 W CB -0.160 29.374 29.460 0.123 0.000 1.135 123 W HN 0.494 nan 8.180 nan 0.000 0.654 124 I N -0.649 120.036 120.570 0.191 0.000 4.147 124 I HA 0.366 4.527 4.170 -0.015 0.000 0.329 124 I C 0.258 176.414 176.117 0.064 0.000 1.424 124 I CA -0.748 60.631 61.300 0.133 0.000 1.127 124 I CB -0.334 37.748 38.000 0.136 0.000 1.128 124 I HN -0.283 nan 8.210 nan 0.000 0.417 125 R N 1.602 122.116 120.500 0.023 0.000 2.438 125 R HA 0.695 5.027 4.340 -0.015 0.000 0.287 125 R C 0.867 177.167 176.300 0.000 0.000 1.077 125 R CA 0.362 56.464 56.100 0.003 0.000 1.034 125 R CB 0.380 30.667 30.300 -0.021 0.000 0.993 125 R HN 0.324 nan 8.270 nan 0.000 0.459 126 G N 0.686 109.490 108.800 0.007 0.000 2.234 126 G HA2 -0.301 3.651 3.960 -0.015 0.000 0.235 126 G HA3 -0.301 3.651 3.960 -0.015 0.000 0.235 126 G C 0.139 175.048 174.900 0.014 0.000 0.997 126 G CA -0.035 45.069 45.100 0.007 0.000 0.623 126 G HN 0.793 nan 8.290 nan 0.000 0.514 127 c N 0.921 119.534 118.600 0.023 0.000 2.595 127 c HA 0.681 5.242 4.570 -0.015 0.000 0.384 127 c C 1.162 175.265 174.090 0.022 0.000 1.289 127 c CA -0.612 55.731 56.329 0.024 0.000 2.372 127 c CB 0.665 43.194 42.510 0.033 0.000 2.593 127 c HN 0.495 nan 8.230 nan 0.000 0.639 128 R N 1.514 122.025 120.500 0.018 0.000 2.235 128 R HA 0.670 5.001 4.340 -0.015 0.000 0.338 128 R C -0.756 175.555 176.300 0.018 0.000 1.087 128 R CA 0.201 56.310 56.100 0.015 0.000 0.948 128 R CB 0.037 30.344 30.300 0.012 0.000 1.099 128 R HN 0.598 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.078 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502