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 1jwi_1_A DATA FIRST_RESID 4 DATA SEQUENCE cLPDWSSYKG HcYKVFKKVG TWEDAEKFcV ENSGHLASID SKEEADFVTK DATA SEQUENCE LASQTLXXFV YDAWIGLRDE SKTQQCSPQW TDGSSVVYEN VDEPTKcFGL DATA SEQUENCE DVHTEYRTWT DLPcGEKNPF IcKS 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.071 174.090 -0.032 0.000 1.270 4 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 4 c CB 0.000 42.577 42.510 0.112 0.000 2.134 5 L N 3.563 124.704 121.223 -0.136 0.000 2.499 5 L HA 0.173 4.322 4.340 -0.317 0.000 0.281 5 L C -0.604 176.330 176.870 0.106 0.000 1.234 5 L CA -0.374 54.431 54.840 -0.059 0.000 0.839 5 L CB 0.138 42.104 42.059 -0.155 0.000 1.104 5 L HN 0.564 nan 8.230 nan 0.000 0.500 6 P HA -0.190 nan 4.420 nan 0.000 0.218 6 P C 0.242 177.630 177.300 0.147 0.000 1.146 6 P CA 1.479 64.644 63.100 0.107 0.000 0.813 6 P CB 0.081 31.825 31.700 0.073 0.000 0.778 7 D N -3.195 117.340 120.400 0.226 0.000 2.368 7 D HA 0.013 4.462 4.640 -0.317 0.000 0.218 7 D C -0.018 176.392 176.300 0.184 0.000 1.112 7 D CA -0.362 53.742 54.000 0.174 0.000 0.834 7 D CB -0.444 40.423 40.800 0.113 0.000 0.953 7 D HN 0.119 nan 8.370 nan 0.000 0.505 8 W N 0.845 122.154 121.300 0.014 0.000 2.655 8 W HA 0.550 5.096 4.660 -0.191 0.000 0.358 8 W C 0.138 176.718 176.519 0.102 0.000 1.100 8 W CA -0.738 56.635 57.345 0.047 0.000 1.195 8 W CB 1.475 30.980 29.460 0.076 0.000 1.403 8 W HN -0.359 nan 8.180 nan 0.000 0.589 9 S N 0.628 116.567 115.700 0.398 0.000 2.509 9 S HA 0.574 4.854 4.470 -0.317 0.000 0.297 9 S C -0.451 174.438 174.600 0.482 0.000 1.118 9 S CA -0.870 57.562 58.200 0.386 0.000 1.074 9 S CB 1.220 64.664 63.200 0.407 0.000 1.038 9 S HN 0.325 nan 8.310 nan 0.000 0.498 10 S N 1.950 117.852 115.700 0.336 0.000 2.489 10 S HA 0.713 4.993 4.470 -0.317 0.000 0.291 10 S C -1.126 173.584 174.600 0.182 0.000 1.151 10 S CA -0.659 57.709 58.200 0.281 0.000 1.082 10 S CB 0.724 64.016 63.200 0.154 0.000 1.019 10 S HN 0.740 nan 8.310 nan 0.000 0.492 11 Y N 1.406 121.740 120.300 0.055 0.000 2.358 11 Y HA 0.358 4.719 4.550 -0.315 0.000 0.324 11 Y C -0.305 175.616 175.900 0.036 0.000 1.123 11 Y CA -0.721 57.249 58.100 -0.216 0.000 1.067 11 Y CB 1.146 38.989 38.460 -1.028 0.000 1.230 11 Y HN 0.931 nan 8.280 nan 0.000 0.429 12 K N 4.913 124.957 120.400 -0.594 0.000 3.356 12 K HA -0.234 3.896 4.320 -0.317 0.000 0.270 12 K C 0.935 177.515 176.600 -0.033 0.000 0.901 12 K CA 1.419 57.499 56.287 -0.345 0.000 0.688 12 K CB -1.421 30.810 32.500 -0.447 0.000 1.460 12 K HN 1.389 nan 8.250 nan 0.000 0.458 13 G N -0.855 107.913 108.800 -0.054 0.000 2.176 13 G HA2 -0.303 3.467 3.960 -0.317 0.000 0.253 13 G HA3 -0.303 3.467 3.960 -0.317 0.000 0.253 13 G C -0.228 174.518 174.900 -0.257 0.000 0.979 13 G CA 0.606 45.626 45.100 -0.133 0.000 0.641 13 G HN 0.625 nan 8.290 nan 0.000 0.530 14 H N -1.484 117.659 119.070 0.122 0.000 2.834 14 H HA 0.708 5.072 4.556 -0.321 0.000 0.369 14 H C -0.349 175.075 175.328 0.160 0.000 1.174 14 H CA -0.322 55.772 56.048 0.076 0.000 1.165 14 H CB 1.816 31.562 29.762 -0.027 0.000 1.820 14 H HN 0.293 nan 8.280 nan 0.000 0.558 15 c N 2.450 121.168 118.600 0.198 0.000 2.351 15 c HA 0.509 4.889 4.570 -0.317 0.000 0.326 15 c C -1.037 173.328 174.090 0.458 0.000 1.272 15 c CA -0.817 55.737 56.329 0.376 0.000 1.650 15 c CB -0.978 41.666 42.510 0.224 0.000 2.257 15 c HN 0.585 nan 8.230 nan 0.000 0.505 16 Y N 1.395 122.041 120.300 0.576 0.000 2.524 16 Y HA 0.736 5.082 4.550 -0.340 0.000 0.344 16 Y C 0.067 175.930 175.900 -0.061 0.000 1.012 16 Y CA -0.955 57.352 58.100 0.344 0.000 1.068 16 Y CB 1.449 40.103 38.460 0.323 0.000 1.249 16 Y HN 0.544 nan 8.280 nan 0.000 0.468 17 K N 0.479 120.660 120.400 -0.364 0.000 2.561 17 K HA 0.661 4.791 4.320 -0.317 0.000 0.254 17 K C -2.376 173.778 176.600 -0.744 0.000 0.942 17 K CA -0.435 55.304 56.287 -0.913 0.000 0.818 17 K CB 1.629 32.817 32.500 -2.186 0.000 1.306 17 K HN 0.450 nan 8.250 nan 0.000 0.435 18 V N 5.361 124.861 119.914 -0.689 0.000 2.383 18 V HA 0.488 4.418 4.120 -0.317 0.000 0.275 18 V C -0.664 174.966 176.094 -0.773 0.000 1.036 18 V CA -0.420 61.542 62.300 -0.564 0.000 0.889 18 V CB 0.361 31.932 31.823 -0.421 0.000 0.985 18 V HN 0.601 nan 8.190 nan 0.000 0.459 19 F N 3.937 123.450 119.950 -0.727 0.000 2.410 19 F HA 0.431 4.845 4.527 -0.189 0.000 0.349 19 F C 1.338 176.740 175.800 -0.664 0.000 1.117 19 F CA -0.429 57.086 58.000 -0.809 0.000 1.104 19 F CB 1.564 39.750 39.000 -1.357 0.000 1.122 19 F HN 0.400 nan 8.300 nan 0.000 0.483 20 K N 1.749 121.978 120.400 -0.285 0.000 2.305 20 K HA -0.037 4.092 4.320 -0.317 0.000 0.199 20 K C 0.256 176.747 176.600 -0.181 0.000 1.047 20 K CA 0.291 56.447 56.287 -0.218 0.000 0.976 20 K CB 0.070 32.475 32.500 -0.158 0.000 0.765 20 K HN 0.541 nan 8.250 nan 0.000 0.474 21 K N 2.242 122.546 120.400 -0.160 0.000 2.402 21 K HA 0.086 4.216 4.320 -0.317 0.000 0.285 21 K C 0.146 176.721 176.600 -0.042 0.000 1.054 21 K CA -0.413 55.809 56.287 -0.107 0.000 1.001 21 K CB 0.462 32.886 32.500 -0.125 0.000 0.946 21 K HN -0.186 nan 8.250 nan 0.000 0.473 22 V N 0.614 120.485 119.914 -0.072 0.000 2.715 22 V HA 0.697 4.627 4.120 -0.317 0.000 0.299 22 V C 0.501 176.622 176.094 0.045 0.000 1.054 22 V CA 0.141 62.416 62.300 -0.042 0.000 1.077 22 V CB 0.799 32.501 31.823 -0.202 0.000 0.972 22 V HN 0.933 nan 8.190 nan 0.000 0.484 23 G N 2.450 111.323 108.800 0.122 0.000 2.660 23 G HA2 0.624 4.394 3.960 -0.317 0.000 0.290 23 G HA3 0.624 4.394 3.960 -0.317 0.000 0.290 23 G C -0.463 174.538 174.900 0.169 0.000 1.432 23 G CA -0.142 44.989 45.100 0.052 0.000 0.807 23 G HN 1.303 nan 8.290 nan 0.000 0.485 24 T N -2.167 112.428 114.554 0.068 0.000 2.813 24 T HA 0.114 4.274 4.350 -0.317 0.000 0.297 24 T C 1.148 175.728 174.700 -0.199 0.000 1.036 24 T CA 0.242 62.400 62.100 0.097 0.000 1.044 24 T CB 1.295 70.178 68.868 0.024 0.000 0.993 24 T HN 0.656 nan 8.240 nan 0.000 0.535 25 W N 1.336 122.161 121.300 -0.791 0.000 2.318 25 W HA -0.145 4.327 4.660 -0.313 0.000 0.313 25 W C 2.447 178.573 176.519 -0.655 0.000 1.221 25 W CA 1.867 58.435 57.345 -1.296 0.000 1.266 25 W CB -0.187 28.397 29.460 -1.460 0.000 1.150 25 W HN 1.017 nan 8.180 nan 0.000 0.496 26 E N -0.227 119.894 120.200 -0.131 0.000 2.051 26 E HA -0.263 3.897 4.350 -0.317 0.000 0.192 26 E C 1.826 178.245 176.600 -0.300 0.000 0.991 26 E CA 1.787 58.099 56.400 -0.147 0.000 0.799 26 E CB -0.267 29.434 29.700 0.001 0.000 0.748 26 E HN 0.191 nan 8.360 nan 0.000 0.449 27 D N 0.022 120.263 120.400 -0.264 0.000 2.144 27 D HA -0.155 4.294 4.640 -0.317 0.000 0.199 27 D C 1.797 177.837 176.300 -0.434 0.000 0.984 27 D CA 1.165 55.011 54.000 -0.257 0.000 0.834 27 D CB -0.302 40.389 40.800 -0.182 0.000 0.955 27 D HN 0.253 nan 8.370 nan 0.000 0.465 28 A N 1.139 123.538 122.820 -0.702 0.000 1.865 28 A HA -0.254 3.876 4.320 -0.317 0.000 0.217 28 A C 2.175 179.276 177.584 -0.805 0.000 1.191 28 A CA 2.152 53.458 52.037 -1.219 0.000 0.623 28 A CB -0.655 17.587 19.000 -1.264 0.000 0.826 28 A HN 0.198 nan 8.150 nan 0.000 0.444 29 E N 0.293 120.044 120.200 -0.748 0.000 2.085 29 E HA -0.200 3.960 4.350 -0.317 0.000 0.194 29 E C 1.918 178.342 176.600 -0.292 0.000 0.994 29 E CA 2.028 58.102 56.400 -0.543 0.000 0.801 29 E CB -0.276 28.996 29.700 -0.714 0.000 0.743 29 E HN 0.617 nan 8.360 nan 0.000 0.453 30 K N -0.840 119.402 120.400 -0.264 0.000 2.097 30 K HA -0.137 3.993 4.320 -0.317 0.000 0.206 30 K C 2.093 178.617 176.600 -0.126 0.000 1.049 30 K CA 1.288 57.478 56.287 -0.161 0.000 0.933 30 K CB -0.349 32.073 32.500 -0.130 0.000 0.717 30 K HN 0.191 nan 8.250 nan 0.000 0.442 31 F N 1.160 120.946 119.950 -0.274 0.000 2.146 31 F HA -0.227 4.105 4.527 -0.325 0.000 0.298 31 F C 2.151 177.859 175.800 -0.153 0.000 1.096 31 F CA 1.126 58.995 58.000 -0.217 0.000 1.275 31 F CB -0.218 38.627 39.000 -0.259 0.000 1.008 31 F HN -0.011 nan 8.300 nan 0.000 0.480 32 c N -0.642 117.999 118.600 0.069 0.000 2.446 32 c HA -0.121 4.258 4.570 -0.317 0.000 0.277 32 c C 2.844 176.891 174.090 -0.072 0.000 1.275 32 c CA 0.985 57.372 56.329 0.097 0.000 1.727 32 c CB -1.123 41.459 42.510 0.119 0.000 2.010 32 c HN 0.388 nan 8.230 nan 0.000 0.486 33 V N 1.027 120.845 119.914 -0.161 0.000 2.255 33 V HA -0.281 3.649 4.120 -0.317 0.000 0.247 33 V C 2.536 178.507 176.094 -0.205 0.000 1.051 33 V CA 2.441 64.601 62.300 -0.233 0.000 1.018 33 V CB -0.816 30.895 31.823 -0.186 0.000 0.641 33 V HN 0.660 nan 8.190 nan 0.000 0.445 34 E N 0.463 120.529 120.200 -0.223 0.000 2.219 34 E HA -0.267 3.892 4.350 -0.317 0.000 0.198 34 E C 1.076 177.531 176.600 -0.241 0.000 0.998 34 E CA 1.734 57.982 56.400 -0.253 0.000 0.818 34 E CB -0.159 29.324 29.700 -0.361 0.000 0.741 34 E HN 0.682 nan 8.360 nan 0.000 0.477 35 N N 0.106 118.678 118.700 -0.214 0.000 2.378 35 N HA 0.054 4.604 4.740 -0.317 0.000 0.243 35 N C -0.749 174.695 175.510 -0.111 0.000 1.137 35 N CA 0.467 53.451 53.050 -0.110 0.000 0.862 35 N CB 0.905 39.456 38.487 0.108 0.000 1.116 35 N HN 0.006 nan 8.380 nan 0.000 0.499 36 S N -1.328 114.283 115.700 -0.148 0.000 3.641 36 S HA -0.159 4.120 4.470 -0.317 0.000 0.346 36 S C 0.448 174.957 174.600 -0.151 0.000 1.074 36 S CA 0.726 58.831 58.200 -0.157 0.000 1.026 36 S CB -1.351 61.756 63.200 -0.155 0.000 0.908 36 S HN 0.684 nan 8.310 nan 0.000 0.479 37 G N -0.254 108.440 108.800 -0.176 0.000 2.896 37 G HA2 0.673 4.443 3.960 -0.317 0.000 0.247 37 G HA3 0.673 4.443 3.960 -0.317 0.000 0.247 37 G C -1.174 173.486 174.900 -0.401 0.000 1.187 37 G CA -0.397 44.612 45.100 -0.152 0.000 0.837 37 G HN 0.511 nan 8.290 nan 0.000 0.559 38 H N -1.429 117.674 119.070 0.055 0.000 2.981 38 H HA 0.358 4.723 4.556 -0.319 0.000 0.327 38 H C -0.655 174.683 175.328 0.016 0.000 1.342 38 H CA -0.587 55.458 56.048 -0.005 0.000 1.123 38 H CB 1.311 31.061 29.762 -0.021 0.000 1.851 38 H HN 0.325 nan 8.280 nan 0.000 0.531 39 L N 1.238 122.510 121.223 0.082 0.000 2.485 39 L HA 0.183 4.332 4.340 -0.317 0.000 0.275 39 L C 0.919 177.843 176.870 0.091 0.000 1.207 39 L CA -0.310 54.556 54.840 0.042 0.000 0.855 39 L CB 0.343 42.317 42.059 -0.142 0.000 1.114 39 L HN 0.658 nan 8.230 nan 0.000 0.485 40 A N 2.910 125.800 122.820 0.116 0.000 2.540 40 A HA 0.275 4.405 4.320 -0.317 0.000 0.239 40 A C 0.325 177.942 177.584 0.054 0.000 1.061 40 A CA 0.043 52.146 52.037 0.109 0.000 0.758 40 A CB -0.018 19.090 19.000 0.180 0.000 0.991 40 A HN 0.731 nan 8.150 nan 0.000 0.502 41 S N 1.862 117.589 115.700 0.044 0.000 2.537 41 S HA 0.772 5.052 4.470 -0.317 0.000 0.301 41 S C -0.539 174.108 174.600 0.078 0.000 1.092 41 S CA -0.656 57.553 58.200 0.016 0.000 1.048 41 S CB 1.088 64.290 63.200 0.004 0.000 1.053 41 S HN 0.525 nan 8.310 nan 0.000 0.501 42 I N 2.109 122.744 120.570 0.109 0.000 2.418 42 I HA 0.339 4.319 4.170 -0.317 0.000 0.287 42 I C -0.127 176.132 176.117 0.237 0.000 1.008 42 I CA -0.394 61.043 61.300 0.227 0.000 1.104 42 I CB 1.919 40.152 38.000 0.389 0.000 1.264 42 I HN 0.723 nan 8.210 nan 0.000 0.438 43 D N 2.939 123.455 120.400 0.193 0.000 2.407 43 D HA 0.100 4.550 4.640 -0.317 0.000 0.208 43 D C 0.128 176.517 176.300 0.148 0.000 1.083 43 D CA 0.528 54.624 54.000 0.161 0.000 0.844 43 D CB 0.731 41.608 40.800 0.129 0.000 0.967 43 D HN 0.573 nan 8.370 nan 0.000 0.506 44 S N -1.524 114.272 115.700 0.160 0.000 2.596 44 S HA 0.356 4.636 4.470 -0.317 0.000 0.270 44 S C 0.523 175.191 174.600 0.114 0.000 1.155 44 S CA -0.743 57.532 58.200 0.125 0.000 0.827 44 S CB 2.318 65.596 63.200 0.130 0.000 1.130 44 S HN -0.195 nan 8.310 nan 0.000 0.467 45 K N 1.023 121.468 120.400 0.074 0.000 2.097 45 K HA -0.019 4.111 4.320 -0.317 0.000 0.206 45 K C 1.787 178.434 176.600 0.078 0.000 1.049 45 K CA 2.136 58.454 56.287 0.052 0.000 0.933 45 K CB -0.496 32.020 32.500 0.025 0.000 0.717 45 K HN 0.757 nan 8.250 nan 0.000 0.442 46 E N 0.085 120.349 120.200 0.106 0.000 2.072 46 E HA -0.212 3.947 4.350 -0.317 0.000 0.191 46 E C 1.881 178.563 176.600 0.136 0.000 0.985 46 E CA 1.326 57.810 56.400 0.140 0.000 0.801 46 E CB -0.063 29.746 29.700 0.182 0.000 0.750 46 E HN 0.493 nan 8.360 nan 0.000 0.452 47 E N -0.119 120.172 120.200 0.152 0.000 2.110 47 E HA -0.208 3.952 4.350 -0.317 0.000 0.193 47 E C 1.914 178.535 176.600 0.035 0.000 0.988 47 E CA 0.939 57.369 56.400 0.051 0.000 0.804 47 E CB -0.114 29.702 29.700 0.194 0.000 0.745 47 E HN 0.296 nan 8.360 nan 0.000 0.458 48 A N 1.477 124.364 122.820 0.110 0.000 1.883 48 A HA -0.243 3.887 4.320 -0.317 0.000 0.217 48 A C 1.850 179.474 177.584 0.066 0.000 1.186 48 A CA 2.013 54.131 52.037 0.135 0.000 0.624 48 A CB -0.677 18.405 19.000 0.136 0.000 0.822 48 A HN 0.300 nan 8.150 nan 0.000 0.444 49 D N -1.319 119.110 120.400 0.049 0.000 2.178 49 D HA -0.123 4.327 4.640 -0.317 0.000 0.201 49 D C 1.552 177.847 176.300 -0.008 0.000 0.980 49 D CA 1.197 55.217 54.000 0.034 0.000 0.842 49 D CB -0.382 40.451 40.800 0.055 0.000 0.948 49 D HN 0.499 nan 8.370 nan 0.000 0.472 50 F N 1.378 121.194 119.950 -0.223 0.000 2.084 50 F HA -0.166 4.182 4.527 -0.298 0.000 0.296 50 F C 2.142 177.752 175.800 -0.316 0.000 1.111 50 F CA 0.937 58.714 58.000 -0.372 0.000 1.224 50 F CB -0.503 37.951 39.000 -0.910 0.000 0.991 50 F HN -0.218 nan 8.300 nan 0.000 0.471 51 V N 0.062 119.683 119.914 -0.488 0.000 2.392 51 V HA -0.320 3.610 4.120 -0.317 0.000 0.249 51 V C 2.358 178.274 176.094 -0.296 0.000 1.059 51 V CA 2.403 64.431 62.300 -0.453 0.000 1.051 51 V CB -1.232 30.520 31.823 -0.119 0.000 0.658 51 V HN 0.454 nan 8.190 nan 0.000 0.455 52 T N -0.673 113.805 114.554 -0.127 0.000 2.788 52 T HA -0.223 3.937 4.350 -0.317 0.000 0.268 52 T C 1.964 176.637 174.700 -0.044 0.000 1.044 52 T CA 1.800 63.901 62.100 0.002 0.000 1.139 52 T CB -0.149 68.768 68.868 0.082 0.000 0.867 52 T HN 0.486 nan 8.240 nan 0.000 0.454 53 K N 0.413 120.724 120.400 -0.148 0.000 2.025 53 K HA -0.029 4.100 4.320 -0.317 0.000 0.207 53 K C 2.276 178.738 176.600 -0.230 0.000 1.049 53 K CA 0.901 57.105 56.287 -0.139 0.000 0.933 53 K CB -0.283 32.141 32.500 -0.127 0.000 0.714 53 K HN 0.154 nan 8.250 nan 0.000 0.438 54 L N 1.191 122.138 121.223 -0.459 0.000 2.017 54 L HA -0.114 4.035 4.340 -0.317 0.000 0.208 54 L C 2.244 178.924 176.870 -0.317 0.000 1.073 54 L CA 2.122 56.690 54.840 -0.454 0.000 0.745 54 L CB -0.699 40.939 42.059 -0.701 0.000 0.894 54 L HN 0.255 nan 8.230 nan 0.000 0.432 55 A N -1.702 120.934 122.820 -0.308 0.000 1.902 55 A HA -0.182 3.948 4.320 -0.317 0.000 0.217 55 A C 2.383 179.855 177.584 -0.186 0.000 1.181 55 A CA 1.940 53.779 52.037 -0.331 0.000 0.623 55 A CB -0.932 17.776 19.000 -0.487 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 S N -0.561 115.137 115.700 -0.003 0.000 2.419 56 S HA -0.148 4.132 4.470 -0.317 0.000 0.233 56 S C 1.831 176.371 174.600 -0.101 0.000 1.016 56 S CA 1.388 59.611 58.200 0.038 0.000 0.974 56 S CB -0.182 63.129 63.200 0.184 0.000 0.786 56 S HN 0.701 nan 8.310 nan 0.000 0.492 57 Q N -0.366 119.369 119.800 -0.107 0.000 2.319 57 Q HA 0.149 4.299 4.340 -0.317 0.000 0.202 57 Q C 0.962 176.880 176.000 -0.136 0.000 0.896 57 Q CA 0.536 56.277 55.803 -0.104 0.000 0.942 57 Q CB 0.407 29.096 28.738 -0.081 0.000 1.083 57 Q HN 0.413 nan 8.270 nan 0.000 0.510 58 T N -0.714 113.731 114.554 -0.181 0.000 2.964 58 T HA 0.250 4.410 4.350 -0.317 0.000 0.249 58 T C 0.535 175.119 174.700 -0.193 0.000 1.000 58 T CA 0.098 62.082 62.100 -0.193 0.000 0.992 58 T CB 0.627 69.349 68.868 -0.244 0.000 1.087 58 T HN -0.008 nan 8.240 nan 0.000 0.489 63 V N -2.117 117.777 119.914 -0.033 0.000 3.612 63 V HA 0.445 4.374 4.120 -0.317 0.000 0.268 63 V C -0.296 175.600 176.094 -0.329 0.000 1.365 63 V CA 0.372 62.530 62.300 -0.237 0.000 1.044 63 V CB -0.034 31.522 31.823 -0.444 0.000 0.820 63 V HN 0.325 nan 8.190 nan 0.000 0.444 64 Y N 0.666 120.981 120.300 0.025 0.000 2.524 64 Y HA 0.690 5.047 4.550 -0.322 0.000 0.344 64 Y C 0.225 176.147 175.900 0.036 0.000 1.012 64 Y CA -1.461 56.627 58.100 -0.021 0.000 1.068 64 Y CB 1.070 39.494 38.460 -0.061 0.000 1.249 64 Y HN 0.032 nan 8.280 nan 0.000 0.468 65 D N 0.639 121.103 120.400 0.107 0.000 2.387 65 D HA 0.586 5.036 4.640 -0.317 0.000 0.251 65 D C -0.817 175.410 176.300 -0.122 0.000 1.141 65 D CA -0.193 53.831 54.000 0.040 0.000 0.987 65 D CB 1.634 42.358 40.800 -0.126 0.000 1.116 65 D HN 0.583 nan 8.370 nan 0.000 0.491 66 A N 0.746 123.467 122.820 -0.164 0.000 2.343 66 A HA 0.370 4.500 4.320 -0.317 0.000 0.308 66 A C -1.154 176.403 177.584 -0.045 0.000 1.092 66 A CA -0.760 51.150 52.037 -0.212 0.000 0.751 66 A CB 0.491 19.293 19.000 -0.331 0.000 1.203 66 A HN 0.535 nan 8.150 nan 0.000 0.452 67 W N 2.774 124.134 121.300 0.100 0.000 2.223 67 W HA 0.416 4.882 4.660 -0.324 0.000 0.334 67 W C 0.548 177.130 176.519 0.105 0.000 1.334 67 W CA -0.025 57.413 57.345 0.155 0.000 1.246 67 W CB 0.459 30.006 29.460 0.146 0.000 1.184 67 W HN 0.636 nan 8.180 nan 0.000 0.563 68 I N -0.321 120.511 120.570 0.436 0.000 3.108 68 I HA 0.712 4.692 4.170 -0.317 0.000 0.312 68 I C 1.006 177.286 176.117 0.271 0.000 1.095 68 I CA -1.326 60.089 61.300 0.191 0.000 1.000 68 I CB 1.576 39.539 38.000 -0.062 0.000 1.229 68 I HN 0.513 nan 8.210 nan 0.000 0.454 69 G N 1.967 110.847 108.800 0.132 0.000 3.234 69 G HA2 0.209 3.979 3.960 -0.317 0.000 0.221 69 G HA3 0.209 3.979 3.960 -0.317 0.000 0.221 69 G C -0.070 175.015 174.900 0.310 0.000 1.229 69 G CA 0.097 45.317 45.100 0.200 0.000 0.909 69 G HN 0.384 nan 8.290 nan 0.000 0.510 70 L N 0.278 121.640 121.223 0.232 0.000 2.307 70 L HA 0.725 4.874 4.340 -0.317 0.000 0.282 70 L C 0.040 176.969 176.870 0.100 0.000 1.051 70 L CA -0.920 53.962 54.840 0.070 0.000 0.804 70 L CB 1.317 43.249 42.059 -0.211 0.000 1.197 70 L HN 0.112 nan 8.230 nan 0.000 0.431 71 R N 2.442 122.927 120.500 -0.025 0.000 2.651 71 R HA 0.311 4.460 4.340 -0.317 0.000 0.278 71 R C -1.569 174.705 176.300 -0.044 0.000 1.010 71 R CA -0.750 55.243 56.100 -0.179 0.000 0.896 71 R CB 1.408 31.344 30.300 -0.607 0.000 1.211 71 R HN 0.659 nan 8.270 nan 0.000 0.456 72 D N 2.309 122.720 120.400 0.018 0.000 2.352 72 D HA 0.049 4.499 4.640 -0.317 0.000 0.245 72 D C 0.081 176.347 176.300 -0.056 0.000 1.224 72 D CA 0.051 54.071 54.000 0.033 0.000 0.879 72 D CB 1.548 42.398 40.800 0.083 0.000 1.057 72 D HN 0.490 nan 8.370 nan 0.000 0.491 73 E N 1.476 121.649 120.200 -0.046 0.000 2.502 73 E HA 0.027 4.186 4.350 -0.317 0.000 0.194 73 E C 0.112 176.687 176.600 -0.043 0.000 1.062 73 E CA -0.055 56.314 56.400 -0.052 0.000 0.867 73 E CB -0.047 29.632 29.700 -0.035 0.000 0.888 73 E HN 0.486 nan 8.360 nan 0.000 0.510 74 S N 0.218 115.894 115.700 -0.039 0.000 2.568 74 S HA -0.038 4.242 4.470 -0.317 0.000 0.282 74 S C 1.050 175.622 174.600 -0.046 0.000 1.338 74 S CA -0.215 57.962 58.200 -0.038 0.000 1.045 74 S CB 1.136 64.312 63.200 -0.039 0.000 0.873 74 S HN 0.322 nan 8.310 nan 0.000 0.516 75 K N 0.478 120.855 120.400 -0.039 0.000 2.365 75 K HA 0.015 4.145 4.320 -0.317 0.000 0.197 75 K C 0.674 177.247 176.600 -0.046 0.000 1.042 75 K CA 0.563 56.827 56.287 -0.039 0.000 0.987 75 K CB -0.694 31.790 32.500 -0.027 0.000 0.779 75 K HN 0.733 nan 8.250 nan 0.000 0.484 76 T N -0.730 113.792 114.554 -0.053 0.000 2.788 76 T HA 0.069 4.229 4.350 -0.317 0.000 0.287 76 T C 1.016 175.669 174.700 -0.077 0.000 1.007 76 T CA -0.591 61.469 62.100 -0.066 0.000 1.005 76 T CB 1.292 70.112 68.868 -0.080 0.000 1.012 76 T HN 0.159 nan 8.240 nan 0.000 0.530 77 Q N 0.336 120.082 119.800 -0.090 0.000 2.119 77 Q HA -0.073 4.077 4.340 -0.317 0.000 0.201 77 Q C 0.692 176.635 176.000 -0.094 0.000 0.972 77 Q CA 1.213 56.960 55.803 -0.092 0.000 0.847 77 Q CB -0.048 28.629 28.738 -0.102 0.000 0.903 77 Q HN 0.800 nan 8.270 nan 0.000 0.433 78 Q N -1.675 118.060 119.800 -0.107 0.000 2.495 78 Q HA 0.241 4.391 4.340 -0.317 0.000 0.283 78 Q C 0.447 176.388 176.000 -0.098 0.000 1.097 78 Q CA -0.588 55.154 55.803 -0.102 0.000 0.836 78 Q CB 0.486 29.152 28.738 -0.120 0.000 1.426 78 Q HN 0.077 nan 8.270 nan 0.000 0.459 79 C N -0.319 118.933 119.300 -0.079 0.000 2.468 79 C HA 0.209 4.479 4.460 -0.317 0.000 0.277 79 C C 1.019 175.958 174.990 -0.085 0.000 1.400 79 C CA 0.564 59.544 59.018 -0.064 0.000 1.770 79 C CB -0.526 27.199 27.740 -0.025 0.000 1.905 79 C HN 0.774 nan 8.230 nan 0.000 0.519 80 S N 1.844 117.469 115.700 -0.126 0.000 2.488 80 S HA 0.245 4.525 4.470 -0.317 0.000 0.278 80 S C -0.823 173.676 174.600 -0.168 0.000 1.259 80 S CA -0.704 57.407 58.200 -0.148 0.000 1.061 80 S CB 1.010 64.087 63.200 -0.204 0.000 0.910 80 S HN 0.593 nan 8.310 nan 0.000 0.491 81 P HA 0.077 nan 4.420 nan 0.000 0.240 81 P C -0.307 176.939 177.300 -0.089 0.000 1.190 81 P CA 0.507 63.554 63.100 -0.088 0.000 0.781 81 P CB 0.297 31.970 31.700 -0.045 0.000 0.931 82 Q N -1.458 118.273 119.800 -0.115 0.000 2.462 82 Q HA 0.288 4.437 4.340 -0.317 0.000 0.285 82 Q C -1.162 174.777 176.000 -0.102 0.000 1.035 82 Q CA -0.743 55.026 55.803 -0.057 0.000 0.799 82 Q CB 1.257 30.016 28.738 0.035 0.000 1.452 82 Q HN -0.048 nan 8.270 nan 0.000 0.404 83 W N 0.314 121.624 121.300 0.017 0.000 2.089 83 W HA 0.145 4.615 4.660 -0.316 0.000 0.362 83 W C 1.767 178.295 176.519 0.015 0.000 1.362 83 W CA 0.141 57.497 57.345 0.017 0.000 1.460 83 W CB 0.438 29.911 29.460 0.022 0.000 1.204 83 W HN 0.755 nan 8.180 nan 0.000 0.657 84 T N -2.703 112.025 114.554 0.289 0.000 3.007 84 T HA -0.216 3.944 4.350 -0.317 0.000 0.270 84 T C 0.898 175.679 174.700 0.135 0.000 1.107 84 T CA 1.474 63.670 62.100 0.161 0.000 1.118 84 T CB -0.367 68.578 68.868 0.129 0.000 0.889 84 T HN 0.484 nan 8.240 nan 0.000 0.506 85 D N 0.845 121.340 120.400 0.158 0.000 2.349 85 D HA 0.225 4.674 4.640 -0.317 0.000 0.224 85 D C 1.668 178.024 176.300 0.092 0.000 1.029 85 D CA 0.519 54.572 54.000 0.090 0.000 0.879 85 D CB -0.786 40.037 40.800 0.038 0.000 0.906 85 D HN 0.575 nan 8.370 nan 0.000 0.528 86 G N 0.093 108.972 108.800 0.132 0.000 2.176 86 G HA2 -0.288 3.482 3.960 -0.317 0.000 0.253 86 G HA3 -0.288 3.482 3.960 -0.317 0.000 0.253 86 G C 0.395 175.373 174.900 0.129 0.000 0.979 86 G CA 0.426 45.592 45.100 0.110 0.000 0.641 86 G HN 0.830 nan 8.290 nan 0.000 0.530 87 S N 0.145 115.950 115.700 0.176 0.000 2.601 87 S HA 0.707 4.987 4.470 -0.317 0.000 0.271 87 S C 0.566 175.338 174.600 0.286 0.000 1.305 87 S CA 0.386 58.695 58.200 0.182 0.000 1.022 87 S CB 1.796 65.067 63.200 0.118 0.000 0.940 87 S HN 0.807 nan 8.310 nan 0.000 0.525 88 S N 0.963 116.785 115.700 0.204 0.000 2.579 88 S HA 0.243 4.523 4.470 -0.317 0.000 0.275 88 S C -0.077 174.680 174.600 0.262 0.000 1.345 88 S CA -0.772 57.532 58.200 0.174 0.000 1.031 88 S CB 0.542 63.807 63.200 0.108 0.000 0.892 88 S HN 0.624 nan 8.310 nan 0.000 0.529 89 V N 4.088 124.075 119.914 0.121 0.000 2.372 89 V HA 0.150 4.080 4.120 -0.317 0.000 0.261 89 V C 0.636 176.798 176.094 0.112 0.000 1.055 89 V CA 0.065 62.421 62.300 0.094 0.000 0.930 89 V CB 0.606 32.305 31.823 -0.207 0.000 1.031 89 V HN 0.835 nan 8.190 nan 0.000 0.479 90 V N 4.287 124.323 119.914 0.203 0.000 2.950 90 V HA 0.149 4.079 4.120 -0.317 0.000 0.231 90 V C 0.306 176.502 176.094 0.170 0.000 1.205 90 V CA 0.097 62.488 62.300 0.151 0.000 1.239 90 V CB -0.054 31.862 31.823 0.154 0.000 1.050 90 V HN 0.681 nan 8.190 nan 0.000 0.498 91 Y N 2.521 122.903 120.300 0.137 0.000 2.359 91 Y HA 0.477 4.837 4.550 -0.316 0.000 0.330 91 Y C 0.029 176.023 175.900 0.156 0.000 1.143 91 Y CA -0.192 57.981 58.100 0.121 0.000 1.318 91 Y CB 0.434 38.961 38.460 0.111 0.000 1.234 91 Y HN 0.333 nan 8.280 nan 0.000 0.522 92 E N 4.240 124.029 120.200 -0.686 0.000 2.356 92 E HA 0.207 4.367 4.350 -0.317 0.000 0.275 92 E C -1.261 174.963 176.600 -0.628 0.000 0.904 92 E CA -0.828 55.280 56.400 -0.487 0.000 0.757 92 E CB 1.827 31.387 29.700 -0.233 0.000 1.232 92 E HN 0.743 nan 8.360 nan 0.000 0.442 93 N N 1.975 120.466 118.700 -0.348 0.000 2.628 93 N HA 0.147 4.697 4.740 -0.317 0.000 0.299 93 N C -1.175 174.288 175.510 -0.079 0.000 1.834 93 N CA -0.012 52.920 53.050 -0.197 0.000 0.871 93 N CB 0.942 39.380 38.487 -0.082 0.000 1.377 93 N HN 0.080 nan 8.380 nan 0.000 0.493 94 V N 1.379 121.240 119.914 -0.089 0.000 2.529 94 V HA -0.055 3.875 4.120 -0.317 0.000 0.292 94 V C 1.407 177.478 176.094 -0.038 0.000 1.028 94 V CA 0.310 62.576 62.300 -0.056 0.000 1.074 94 V CB 1.216 32.996 31.823 -0.071 0.000 0.958 94 V HN 0.432 nan 8.190 nan 0.000 0.481 95 D N 3.657 124.045 120.400 -0.019 0.000 2.103 95 D HA -0.149 4.301 4.640 -0.317 0.000 0.190 95 D C 0.937 177.229 176.300 -0.013 0.000 0.997 95 D CA 1.682 55.677 54.000 -0.009 0.000 0.833 95 D CB 0.341 41.141 40.800 0.001 0.000 0.961 95 D HN 0.744 nan 8.370 nan 0.000 0.447 96 E N -0.670 119.519 120.200 -0.018 0.000 2.502 96 E HA 0.302 4.461 4.350 -0.317 0.000 0.261 96 E C -2.576 174.004 176.600 -0.034 0.000 0.974 96 E CA -1.814 54.575 56.400 -0.019 0.000 0.795 96 E CB 1.627 31.323 29.700 -0.007 0.000 1.385 96 E HN -0.006 nan 8.360 nan 0.000 0.400 97 P HA 0.043 nan 4.420 nan 0.000 0.268 97 P C -0.936 176.317 177.300 -0.077 0.000 1.205 97 P CA 0.053 63.113 63.100 -0.066 0.000 0.771 97 P CB 0.645 32.301 31.700 -0.073 0.000 0.858 98 T N -0.730 113.763 114.554 -0.103 0.000 3.060 98 T HA 0.393 4.552 4.350 -0.317 0.000 0.367 98 T C 0.230 174.793 174.700 -0.229 0.000 1.229 98 T CA -0.787 61.225 62.100 -0.146 0.000 1.104 98 T CB 0.459 69.242 68.868 -0.140 0.000 1.083 98 T HN 0.208 nan 8.240 nan 0.000 0.524 99 K N 0.624 120.878 120.400 -0.243 0.000 2.374 99 K HA 0.313 4.443 4.320 -0.317 0.000 0.202 99 K C 0.038 176.415 176.600 -0.372 0.000 1.040 99 K CA -0.279 55.850 56.287 -0.262 0.000 1.085 99 K CB 0.582 32.961 32.500 -0.201 0.000 0.873 99 K HN 0.524 nan 8.250 nan 0.000 0.539 100 c N 0.904 119.221 118.600 -0.470 0.000 2.391 100 c HA 0.572 4.952 4.570 -0.317 0.000 0.339 100 c C -0.408 173.509 174.090 -0.288 0.000 1.205 100 c CA -0.903 55.081 56.329 -0.576 0.000 1.937 100 c CB 0.021 41.962 42.510 -0.948 0.000 2.341 100 c HN 0.148 nan 8.230 nan 0.000 0.516 101 F N 0.984 120.941 119.950 0.012 0.000 2.492 101 F HA 0.743 5.078 4.527 -0.321 0.000 0.327 101 F C 0.772 176.794 175.800 0.370 0.000 1.079 101 F CA -0.047 58.067 58.000 0.189 0.000 0.967 101 F CB 1.690 40.722 39.000 0.054 0.000 1.169 101 F HN 0.754 nan 8.300 nan 0.000 0.472 102 G N 1.122 110.171 108.800 0.416 0.000 2.695 102 G HA2 0.580 4.350 3.960 -0.317 0.000 0.290 102 G HA3 0.580 4.350 3.960 -0.317 0.000 0.290 102 G C -1.801 173.230 174.900 0.219 0.000 1.410 102 G CA -1.020 44.243 45.100 0.273 0.000 0.844 102 G HN 0.557 nan 8.290 nan 0.000 0.478 103 L N 1.415 122.741 121.223 0.172 0.000 2.410 103 L HA 0.177 4.327 4.340 -0.317 0.000 0.273 103 L C -0.061 177.017 176.870 0.347 0.000 1.144 103 L CA -0.576 54.447 54.840 0.304 0.000 0.863 103 L CB 0.792 42.972 42.059 0.203 0.000 1.140 103 L HN 0.409 nan 8.230 nan 0.000 0.463 104 D N 2.794 123.393 120.400 0.333 0.000 2.358 104 D HA -0.014 4.436 4.640 -0.317 0.000 0.258 104 D C 0.816 177.180 176.300 0.106 0.000 1.223 104 D CA 0.117 54.230 54.000 0.188 0.000 0.886 104 D CB 1.681 42.586 40.800 0.175 0.000 1.120 104 D HN 0.292 nan 8.370 nan 0.000 0.482 105 V N 5.069 124.962 119.914 -0.036 0.000 2.469 105 V HA -0.253 3.676 4.120 -0.317 0.000 0.251 105 V C 1.483 177.425 176.094 -0.255 0.000 1.064 105 V CA 1.945 64.102 62.300 -0.237 0.000 1.066 105 V CB -0.557 31.149 31.823 -0.194 0.000 0.667 105 V HN 0.673 nan 8.190 nan 0.000 0.461 106 H N -0.175 118.858 119.070 -0.063 0.000 2.521 106 H HA -0.034 4.333 4.556 -0.314 0.000 0.286 106 H C 1.787 177.048 175.328 -0.111 0.000 1.034 106 H CA 1.331 57.325 56.048 -0.089 0.000 1.278 106 H CB 0.055 29.791 29.762 -0.043 0.000 1.386 106 H HN 0.657 nan 8.280 nan 0.000 0.567 107 T N -2.159 112.397 114.554 0.004 0.000 3.182 107 T HA 0.115 4.275 4.350 -0.317 0.000 0.277 107 T C 0.152 174.804 174.700 -0.080 0.000 1.013 107 T CA -0.426 61.661 62.100 -0.022 0.000 0.900 107 T CB 0.077 68.966 68.868 0.034 0.000 1.098 107 T HN 0.322 nan 8.240 nan 0.000 0.543 108 E N 1.078 121.150 120.200 -0.213 0.000 2.320 108 E HA -0.249 3.911 4.350 -0.317 0.000 0.234 108 E C -0.827 175.749 176.600 -0.041 0.000 1.183 108 E CA 0.379 56.609 56.400 -0.284 0.000 0.713 108 E CB -2.221 27.305 29.700 -0.291 0.000 1.226 108 E HN 0.714 nan 8.360 nan 0.000 0.382 109 Y N -3.308 117.095 120.300 0.170 0.000 4.177 109 Y HA -0.277 4.092 4.550 -0.302 0.000 0.227 109 Y C 1.654 177.637 175.900 0.138 0.000 1.154 109 Y CA 1.282 59.472 58.100 0.151 0.000 1.887 109 Y CB -2.126 36.411 38.460 0.128 0.000 1.594 109 Y HN 0.280 nan 8.280 nan 0.000 0.668 110 R N 1.294 121.915 120.500 0.201 0.000 2.173 110 R HA 0.137 4.287 4.340 -0.317 0.000 0.208 110 R C 0.923 177.273 176.300 0.084 0.000 1.035 110 R CA 1.546 57.718 56.100 0.120 0.000 1.004 110 R CB 0.251 30.580 30.300 0.048 0.000 0.917 110 R HN 0.481 nan 8.270 nan 0.000 0.462 111 T N -3.397 111.234 114.554 0.129 0.000 2.910 111 T HA 0.520 4.680 4.350 -0.317 0.000 0.287 111 T C -0.870 174.042 174.700 0.353 0.000 1.050 111 T CA -0.973 61.165 62.100 0.064 0.000 1.011 111 T CB 1.169 70.058 68.868 0.036 0.000 1.195 111 T HN 0.044 nan 8.240 nan 0.000 0.540 112 W N 0.399 121.788 121.300 0.148 0.000 2.551 112 W HA 0.728 5.196 4.660 -0.320 0.000 0.330 112 W C 0.176 176.855 176.519 0.266 0.000 1.063 112 W CA -0.822 56.654 57.345 0.219 0.000 1.222 112 W CB 1.183 30.770 29.460 0.213 0.000 1.349 112 W HN 0.850 nan 8.180 nan 0.000 0.536 113 T N 2.121 116.981 114.554 0.510 0.000 2.909 113 T HA 0.269 4.429 4.350 -0.317 0.000 0.299 113 T C -0.957 173.802 174.700 0.099 0.000 1.073 113 T CA -0.652 61.633 62.100 0.307 0.000 0.999 113 T CB 0.932 69.907 68.868 0.178 0.000 1.098 113 T HN 0.414 nan 8.240 nan 0.000 0.477 114 D N 4.527 124.824 120.400 -0.173 0.000 2.308 114 D HA 0.437 4.886 4.640 -0.317 0.000 0.251 114 D C -0.286 175.853 176.300 -0.268 0.000 1.127 114 D CA -0.281 53.330 54.000 -0.647 0.000 0.876 114 D CB 1.091 41.524 40.800 -0.612 0.000 1.176 114 D HN 0.390 nan 8.370 nan 0.000 0.446 115 L N 1.222 122.322 121.223 -0.205 0.000 2.359 115 L HA 0.415 4.564 4.340 -0.317 0.000 0.256 115 L C -2.628 174.275 176.870 0.054 0.000 1.026 115 L CA -2.558 52.275 54.840 -0.011 0.000 0.828 115 L CB 2.592 44.684 42.059 0.057 0.000 1.406 115 L HN 0.125 nan 8.230 nan 0.000 0.413 116 P HA 0.085 nan 4.420 nan 0.000 0.271 116 P C 0.176 177.592 177.300 0.192 0.000 1.226 116 P CA -0.244 62.905 63.100 0.081 0.000 0.765 116 P CB 0.607 32.352 31.700 0.074 0.000 0.835 117 c N 3.060 121.673 118.600 0.021 0.000 2.409 117 c HA -0.068 4.312 4.570 -0.317 0.000 0.284 117 c C 2.505 176.625 174.090 0.049 0.000 1.354 117 c CA 1.710 57.984 56.329 -0.091 0.000 1.787 117 c CB -1.681 40.692 42.510 -0.228 0.000 1.900 117 c HN 0.739 nan 8.230 nan 0.000 0.520 118 G N -0.328 108.529 108.800 0.094 0.000 2.985 118 G HA2 0.029 3.798 3.960 -0.317 0.000 0.209 118 G HA3 0.029 3.798 3.960 -0.317 0.000 0.209 118 G C 0.386 175.392 174.900 0.177 0.000 1.165 118 G CA -0.051 45.112 45.100 0.105 0.000 0.776 118 G HN 0.633 nan 8.290 nan 0.000 0.541 119 E N 0.842 121.217 120.200 0.292 0.000 2.373 119 E HA 0.223 4.382 4.350 -0.317 0.000 0.267 119 E C -0.265 176.534 176.600 0.331 0.000 1.032 119 E CA -0.303 56.253 56.400 0.261 0.000 0.889 119 E CB 0.448 30.276 29.700 0.213 0.000 0.984 119 E HN 0.040 nan 8.360 nan 0.000 0.425 120 K N 3.705 124.202 120.400 0.163 0.000 2.262 120 K HA 0.314 4.444 4.320 -0.317 0.000 0.282 120 K C -0.663 175.907 176.600 -0.050 0.000 1.066 120 K CA -0.515 55.844 56.287 0.121 0.000 0.901 120 K CB 0.749 33.276 32.500 0.044 0.000 1.089 120 K HN 0.397 nan 8.250 nan 0.000 0.476 121 N N 2.766 121.425 118.700 -0.068 0.000 2.455 121 N HA 0.432 4.981 4.740 -0.317 0.000 0.278 121 N C -2.809 172.611 175.510 -0.150 0.000 1.291 121 N CA -1.669 51.170 53.050 -0.352 0.000 0.780 121 N CB 2.030 40.052 38.487 -0.775 0.000 1.520 121 N HN 0.240 nan 8.380 nan 0.000 0.486 122 P HA 0.326 nan 4.420 nan 0.000 0.275 122 P C -1.048 176.319 177.300 0.112 0.000 1.266 122 P CA 0.001 63.041 63.100 -0.099 0.000 0.793 122 P CB 0.512 32.073 31.700 -0.230 0.000 1.074 123 F N -2.009 117.922 119.950 -0.031 0.000 2.715 123 F HA 0.704 5.068 4.527 -0.270 0.000 0.318 123 F C -1.348 174.482 175.800 0.049 0.000 1.141 123 F CA -1.592 56.441 58.000 0.054 0.000 0.950 123 F CB 1.091 40.174 39.000 0.139 0.000 1.374 123 F HN 0.190 nan 8.300 nan 0.000 0.477 124 I N 1.996 122.705 120.570 0.232 0.000 2.447 124 I HA 0.600 4.580 4.170 -0.317 0.000 0.287 124 I C -1.369 174.895 176.117 0.246 0.000 1.023 124 I CA -0.417 60.950 61.300 0.112 0.000 1.083 124 I CB 0.994 39.013 38.000 0.031 0.000 1.245 124 I HN 0.855 nan 8.210 nan 0.000 0.434 125 c N 6.211 124.962 118.600 0.252 0.000 2.364 125 c HA 0.590 4.969 4.570 -0.317 0.000 0.356 125 c C -0.112 174.125 174.090 0.246 0.000 1.201 125 c CA -0.524 55.992 56.329 0.312 0.000 2.227 125 c CB 1.207 44.019 42.510 0.503 0.000 2.387 125 c HN 0.735 nan 8.230 nan 0.000 0.546 126 K N 1.319 121.853 120.400 0.223 0.000 2.513 126 K HA 0.618 4.748 4.320 -0.317 0.000 0.251 126 K C -0.697 175.976 176.600 0.123 0.000 0.939 126 K CA 0.052 56.357 56.287 0.029 0.000 0.793 126 K CB 1.618 34.018 32.500 -0.166 0.000 1.241 126 K HN 0.980 nan 8.250 nan 0.000 0.431 127 S N 0.000 115.777 115.700 0.128 0.000 2.498 127 S HA 0.000 4.280 4.470 -0.317 0.000 0.327 127 S CA 0.000 58.260 58.200 0.100 0.000 1.107 127 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517