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 3czu_1_B DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEXX SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV SG 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.532 177.584 -0.087 0.000 1.274 18 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 18 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 19 D N -0.407 119.926 120.400 -0.112 0.000 2.123 19 D HA 0.148 4.786 4.640 -0.002 0.000 0.323 19 D C 0.474 176.747 176.300 -0.045 0.000 1.075 19 D CA 0.731 54.706 54.000 -0.041 0.000 0.892 19 D CB 0.482 41.304 40.800 0.036 0.000 1.716 19 D HN 0.544 nan 8.370 nan 0.000 0.531 20 R N 0.272 120.690 120.500 -0.137 0.000 2.670 20 R HA 0.535 4.874 4.340 -0.002 0.000 0.289 20 R C -0.651 175.486 176.300 -0.273 0.000 0.965 20 R CA -0.689 55.360 56.100 -0.085 0.000 0.899 20 R CB 1.395 31.684 30.300 -0.019 0.000 1.173 20 R HN 0.096 nan 8.270 nan 0.000 0.456 21 H N 1.328 120.391 119.070 -0.013 0.000 2.466 21 H HA 0.288 4.842 4.556 -0.003 0.000 0.338 21 H C -0.468 174.827 175.328 -0.056 0.000 1.091 21 H CA -0.784 55.241 56.048 -0.038 0.000 1.207 21 H CB 2.338 32.056 29.762 -0.073 0.000 1.466 21 H HN 0.506 nan 8.280 nan 0.000 0.493 22 T N 3.324 117.903 114.554 0.041 0.000 2.771 22 T HA 0.313 4.662 4.350 -0.002 0.000 0.281 22 T C 0.156 174.829 174.700 -0.045 0.000 0.982 22 T CA -0.632 61.423 62.100 -0.075 0.000 0.978 22 T CB 1.143 69.933 68.868 -0.128 0.000 0.930 22 T HN 0.228 nan 8.240 nan 0.000 0.447 23 V N 4.182 124.033 119.914 -0.104 0.000 2.444 23 V HA 0.412 4.531 4.120 -0.002 0.000 0.294 23 V C -0.780 175.303 176.094 -0.017 0.000 1.022 23 V CA -0.938 61.386 62.300 0.040 0.000 0.850 23 V CB 1.052 32.933 31.823 0.097 0.000 0.992 23 V HN 0.831 nan 8.190 nan 0.000 0.426 24 F N 4.126 124.194 119.950 0.197 0.000 2.405 24 F HA 0.227 4.752 4.527 -0.003 0.000 0.358 24 F C 0.493 176.511 175.800 0.364 0.000 1.151 24 F CA -0.152 57.981 58.000 0.222 0.000 1.161 24 F CB 0.540 39.619 39.000 0.132 0.000 1.245 24 F HN 0.567 nan 8.300 nan 0.000 0.545 25 W N 7.494 128.985 121.300 0.317 0.000 2.081 25 W HA 0.152 4.810 4.660 -0.002 0.000 0.433 25 W C -0.636 175.949 176.519 0.112 0.000 0.876 25 W CA -0.298 57.192 57.345 0.242 0.000 1.631 25 W CB -0.091 29.402 29.460 0.056 0.000 1.757 25 W HN 0.657 nan 8.180 nan 0.000 0.298 26 N N -0.171 118.637 118.700 0.179 0.000 2.591 26 N HA 0.131 4.869 4.740 -0.002 0.000 0.263 26 N C 0.108 175.650 175.510 0.053 0.000 1.308 26 N CA -0.327 52.827 53.050 0.173 0.000 0.837 26 N CB 1.019 39.676 38.487 0.284 0.000 1.548 26 N HN -0.092 nan 8.380 nan 0.000 0.493 27 S N -0.534 115.236 115.700 0.117 0.000 2.555 27 S HA -0.018 4.450 4.470 -0.002 0.000 0.230 27 S C 0.661 175.316 174.600 0.092 0.000 0.978 27 S CA 0.680 58.920 58.200 0.066 0.000 0.934 27 S CB -0.588 62.695 63.200 0.139 0.000 0.766 27 S HN 0.483 nan 8.310 nan 0.000 0.533 28 S N 1.933 117.699 115.700 0.109 0.000 2.548 28 S HA 0.204 4.672 4.470 -0.002 0.000 0.215 28 S C 0.570 175.210 174.600 0.067 0.000 0.976 28 S CA -0.318 57.929 58.200 0.078 0.000 0.908 28 S CB -0.415 62.823 63.200 0.064 0.000 0.781 28 S HN 0.629 nan 8.310 nan 0.000 0.519 29 N N 2.858 121.633 118.700 0.125 0.000 2.406 29 N HA 0.124 4.862 4.740 -0.002 0.000 0.265 29 N C -2.161 173.371 175.510 0.037 0.000 1.203 29 N CA -1.785 51.325 53.050 0.100 0.000 0.945 29 N CB 1.164 39.789 38.487 0.230 0.000 1.165 29 N HN -0.021 nan 8.380 nan 0.000 0.485 30 P HA -0.120 nan 4.420 nan 0.000 0.219 30 P C 0.694 177.887 177.300 -0.178 0.000 1.146 30 P CA 1.287 64.338 63.100 -0.081 0.000 0.808 30 P CB 0.304 31.951 31.700 -0.088 0.000 0.779 31 K N -1.668 118.504 120.400 -0.381 0.000 2.280 31 K HA -0.077 4.241 4.320 -0.002 0.000 0.202 31 K C 1.448 177.625 176.600 -0.705 0.000 1.047 31 K CA 1.056 56.903 56.287 -0.734 0.000 0.942 31 K CB -0.474 31.210 32.500 -1.360 0.000 0.739 31 K HN 0.196 nan 8.250 nan 0.000 0.457 32 F N 0.951 120.716 119.950 -0.308 0.000 2.661 32 F HA 0.033 4.560 4.527 -0.001 0.000 0.298 32 F C 2.328 178.076 175.800 -0.088 0.000 1.137 32 F CA 0.447 58.363 58.000 -0.141 0.000 1.454 32 F CB -0.164 38.735 39.000 -0.168 0.000 1.103 32 F HN -0.059 nan 8.300 nan 0.000 0.577 33 R N 1.070 121.602 120.500 0.053 0.000 2.120 33 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 33 R C 2.083 178.400 176.300 0.029 0.000 1.123 33 R CA 1.663 57.785 56.100 0.036 0.000 0.975 33 R CB -0.733 29.569 30.300 0.003 0.000 0.866 33 R HN 0.359 nan 8.270 nan 0.000 0.446 34 N N 0.618 119.327 118.700 0.015 0.000 2.446 34 N HA -0.042 4.696 4.740 -0.002 0.000 0.179 34 N C 0.274 175.818 175.510 0.057 0.000 1.054 34 N CA 0.813 53.879 53.050 0.027 0.000 0.905 34 N CB -0.269 38.227 38.487 0.015 0.000 0.973 34 N HN 0.527 nan 8.380 nan 0.000 0.448 35 E N -1.175 119.079 120.200 0.089 0.000 3.170 35 E HA -0.221 4.128 4.350 -0.002 0.000 0.284 35 E C -0.435 176.246 176.600 0.135 0.000 0.967 35 E CA 0.880 57.343 56.400 0.105 0.000 0.919 35 E CB -1.333 28.388 29.700 0.035 0.000 1.469 35 E HN 0.977 nan 8.360 nan 0.000 0.444 36 D N -0.303 120.191 120.400 0.156 0.000 2.398 36 D HA -0.062 4.577 4.640 -0.002 0.000 0.210 36 D C 0.206 176.650 176.300 0.239 0.000 1.094 36 D CA -0.424 53.689 54.000 0.189 0.000 0.839 36 D CB -0.509 40.369 40.800 0.131 0.000 0.963 36 D HN 0.426 nan 8.370 nan 0.000 0.506 37 Y N 2.091 122.423 120.300 0.054 0.000 2.849 37 Y HA 0.017 4.565 4.550 -0.003 0.000 0.362 37 Y C -0.123 175.792 175.900 0.026 0.000 1.320 37 Y CA 0.391 58.474 58.100 -0.028 0.000 1.678 37 Y CB 0.208 38.556 38.460 -0.186 0.000 1.220 37 Y HN -0.018 nan 8.280 nan 0.000 0.518 38 T N 7.630 122.290 114.554 0.177 0.000 2.921 38 T HA 0.552 4.900 4.350 -0.002 0.000 0.297 38 T C -0.783 173.839 174.700 -0.131 0.000 1.013 38 T CA -0.902 61.156 62.100 -0.071 0.000 0.990 38 T CB 0.734 69.559 68.868 -0.071 0.000 1.023 38 T HN 0.632 nan 8.240 nan 0.000 0.447 39 I N 1.831 122.222 120.570 -0.299 0.000 2.562 39 I HA 0.637 4.806 4.170 -0.002 0.000 0.301 39 I C -0.717 175.132 176.117 -0.447 0.000 1.003 39 I CA -1.060 60.085 61.300 -0.259 0.000 1.127 39 I CB 1.910 39.746 38.000 -0.274 0.000 1.304 39 I HN 0.649 nan 8.210 nan 0.000 0.446 40 H N 5.246 124.174 119.070 -0.236 0.000 2.476 40 H HA 0.581 5.137 4.556 -0.000 0.000 0.328 40 H C -0.408 174.703 175.328 -0.361 0.000 1.073 40 H CA -0.547 55.360 56.048 -0.236 0.000 1.229 40 H CB 2.399 32.094 29.762 -0.112 0.000 1.432 40 H HN 0.675 nan 8.280 nan 0.000 0.477 41 V N 1.100 120.824 119.914 -0.318 0.000 3.074 41 V HA 0.503 4.621 4.120 -0.002 0.000 0.314 41 V C -0.398 175.601 176.094 -0.159 0.000 1.117 41 V CA -1.032 61.047 62.300 -0.369 0.000 1.014 41 V CB 2.482 33.864 31.823 -0.736 0.000 1.057 41 V HN 0.668 nan 8.190 nan 0.000 0.438 42 Q N 0.961 120.715 119.800 -0.076 0.000 2.204 42 Q HA 0.617 4.956 4.340 -0.002 0.000 0.254 42 Q C -0.708 175.259 176.000 -0.054 0.000 0.981 42 Q CA -1.008 54.773 55.803 -0.038 0.000 0.897 42 Q CB 2.132 30.871 28.738 0.002 0.000 1.273 42 Q HN 0.752 nan 8.270 nan 0.000 0.464 43 L N 2.634 123.846 121.223 -0.017 0.000 2.559 43 L HA -0.148 4.191 4.340 -0.002 0.000 0.282 43 L C 0.091 176.941 176.870 -0.035 0.000 1.232 43 L CA 0.458 55.293 54.840 -0.009 0.000 0.885 43 L CB 0.007 42.068 42.059 0.003 0.000 1.131 43 L HN 0.825 nan 8.230 nan 0.000 0.498 44 N N 0.374 119.034 118.700 -0.066 0.000 2.965 44 N HA -0.165 4.574 4.740 -0.002 0.000 0.232 44 N C -0.216 175.151 175.510 -0.238 0.000 0.913 44 N CA 0.825 53.782 53.050 -0.154 0.000 0.981 44 N CB -1.177 37.260 38.487 -0.082 0.000 1.077 44 N HN 0.596 nan 8.380 nan 0.000 0.589 45 D N -0.059 120.260 120.400 -0.135 0.000 2.357 45 D HA 0.258 4.897 4.640 -0.002 0.000 0.242 45 D C 0.313 176.535 176.300 -0.129 0.000 1.153 45 D CA 0.384 54.355 54.000 -0.050 0.000 0.918 45 D CB 0.285 41.113 40.800 0.047 0.000 1.181 45 D HN 0.072 nan 8.370 nan 0.000 0.435 46 Y N -0.507 119.847 120.300 0.090 0.000 2.387 46 Y HA 0.461 5.009 4.550 -0.003 0.000 0.336 46 Y C 0.164 176.136 175.900 0.120 0.000 1.067 46 Y CA -0.933 57.225 58.100 0.097 0.000 1.114 46 Y CB 1.403 39.873 38.460 0.017 0.000 1.208 46 Y HN -0.056 nan 8.280 nan 0.000 0.458 47 V N 3.294 123.372 119.914 0.272 0.000 2.384 47 V HA 0.272 4.391 4.120 -0.002 0.000 0.287 47 V C -0.909 175.218 176.094 0.055 0.000 1.020 47 V CA -0.926 61.458 62.300 0.141 0.000 0.850 47 V CB 1.423 33.306 31.823 0.099 0.000 0.987 47 V HN 0.669 nan 8.190 nan 0.000 0.436 48 D N 5.324 125.721 120.400 -0.005 0.000 2.412 48 D HA 0.437 5.076 4.640 -0.002 0.000 0.224 48 D C -0.150 176.078 176.300 -0.120 0.000 1.093 48 D CA 0.004 53.953 54.000 -0.084 0.000 0.850 48 D CB 1.684 42.417 40.800 -0.112 0.000 1.046 48 D HN 0.354 nan 8.370 nan 0.000 0.507 49 I N 3.021 123.517 120.570 -0.123 0.000 2.371 49 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 49 I C 0.438 176.516 176.117 -0.065 0.000 1.028 49 I CA -0.390 60.872 61.300 -0.064 0.000 1.345 49 I CB 1.072 39.016 38.000 -0.093 0.000 1.407 49 I HN 0.113 nan 8.210 nan 0.000 0.501 50 I N 5.951 126.491 120.570 -0.049 0.000 2.355 50 I HA 0.256 4.425 4.170 -0.002 0.000 0.288 50 I C -0.002 176.198 176.117 0.138 0.000 0.999 50 I CA -0.483 60.783 61.300 -0.057 0.000 1.163 50 I CB 1.304 39.113 38.000 -0.318 0.000 1.316 50 I HN 0.595 nan 8.210 nan 0.000 0.454 51 c N 7.142 125.839 118.600 0.162 0.000 2.700 51 c HA 0.177 4.745 4.570 -0.002 0.000 0.397 51 c C -1.844 172.415 174.090 0.280 0.000 1.301 51 c CA -0.657 55.826 56.329 0.256 0.000 2.219 51 c CB -0.448 42.209 42.510 0.245 0.000 2.699 51 c HN 0.478 nan 8.230 nan 0.000 0.669 52 P HA 0.055 nan 4.420 nan 0.000 0.264 52 P C -0.474 176.924 177.300 0.164 0.000 1.183 52 P CA 0.883 64.119 63.100 0.226 0.000 0.763 52 P CB 0.194 32.111 31.700 0.362 0.000 0.807 53 H N 2.346 121.261 119.070 -0.257 0.000 2.974 53 H HA 0.403 4.957 4.556 -0.002 0.000 0.366 53 H C -1.490 173.584 175.328 -0.423 0.000 1.155 53 H CA -0.512 55.437 56.048 -0.164 0.000 1.186 53 H CB 1.223 30.963 29.762 -0.037 0.000 1.799 53 H HN 0.335 nan 8.280 nan 0.000 0.541 54 Y N 2.355 122.300 120.300 -0.592 0.000 2.470 54 Y HA 0.249 4.798 4.550 -0.002 0.000 0.341 54 Y C -0.033 175.643 175.900 -0.374 0.000 1.021 54 Y CA -0.755 57.152 58.100 -0.322 0.000 1.025 54 Y CB 2.076 40.439 38.460 -0.162 0.000 1.266 54 Y HN 0.596 nan 8.280 nan 0.000 0.448 59 V N 1.837 121.728 119.914 -0.038 0.000 3.096 59 V HA 1.032 5.151 4.120 -0.002 0.000 0.319 59 V C 0.623 176.642 176.094 -0.124 0.000 1.082 59 V CA -0.530 61.725 62.300 -0.076 0.000 1.022 59 V CB 1.183 32.954 31.823 -0.087 0.000 1.103 59 V HN 1.078 nan 8.190 nan 0.000 0.455 60 A N 1.314 124.067 122.820 -0.111 0.000 2.425 60 A HA 0.277 4.595 4.320 -0.002 0.000 0.242 60 A C 0.950 178.440 177.584 -0.156 0.000 1.077 60 A CA 0.315 52.287 52.037 -0.108 0.000 0.781 60 A CB -0.243 18.709 19.000 -0.079 0.000 1.020 60 A HN 1.007 nan 8.150 nan 0.000 0.494 61 D N 1.485 121.809 120.400 -0.127 0.000 2.104 61 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 61 D C 2.140 178.352 176.300 -0.146 0.000 0.994 61 D CA 2.050 55.968 54.000 -0.138 0.000 0.830 61 D CB -0.447 40.301 40.800 -0.088 0.000 0.959 61 D HN 0.666 nan 8.370 nan 0.000 0.452 62 A N 0.633 123.384 122.820 -0.114 0.000 2.070 62 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 62 A C 2.161 179.669 177.584 -0.127 0.000 1.159 62 A CA 1.846 53.820 52.037 -0.105 0.000 0.656 62 A CB -0.371 18.577 19.000 -0.086 0.000 0.800 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.171 121.556 122.820 -0.154 0.000 2.178 63 A HA 0.405 4.723 4.320 -0.002 0.000 0.211 63 A C 1.043 178.498 177.584 -0.215 0.000 1.157 63 A CA -0.108 51.839 52.037 -0.149 0.000 0.780 63 A CB -0.295 18.631 19.000 -0.123 0.000 0.828 63 A HN 0.507 nan 8.150 nan 0.000 0.476 64 M N 1.643 121.032 119.600 -0.352 0.000 2.217 64 M HA 0.121 4.600 4.480 -0.002 0.000 0.352 64 M C -0.391 175.842 176.300 -0.112 0.000 1.376 64 M CA 0.296 55.279 55.300 -0.528 0.000 1.107 64 M CB 0.493 32.697 32.600 -0.661 0.000 1.723 64 M HN 0.258 nan 8.290 nan 0.000 0.461 65 E N 3.236 123.525 120.200 0.149 0.000 2.360 65 E HA 0.108 4.456 4.350 -0.002 0.000 0.269 65 E C -0.706 175.877 176.600 -0.029 0.000 1.022 65 E CA 0.186 56.618 56.400 0.053 0.000 0.887 65 E CB 0.736 30.586 29.700 0.250 0.000 0.990 65 E HN 0.537 nan 8.360 nan 0.000 0.426 66 Q N 2.111 121.704 119.800 -0.344 0.000 2.331 66 Q HA 0.435 4.774 4.340 -0.002 0.000 0.272 66 Q C -1.469 174.208 176.000 -0.537 0.000 1.062 66 Q CA -0.667 54.977 55.803 -0.264 0.000 0.806 66 Q CB 1.892 30.546 28.738 -0.140 0.000 1.312 66 Q HN 0.481 nan 8.270 nan 0.000 0.431 67 Y N 0.445 120.761 120.300 0.026 0.000 2.562 67 Y HA 0.528 5.077 4.550 -0.002 0.000 0.345 67 Y C -0.477 175.363 175.900 -0.099 0.000 1.045 67 Y CA -0.915 57.181 58.100 -0.007 0.000 1.028 67 Y CB 1.710 40.182 38.460 0.020 0.000 1.297 67 Y HN 0.446 nan 8.280 nan 0.000 0.463 68 I N 3.664 124.257 120.570 0.040 0.000 2.336 68 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 68 I C -0.828 175.112 176.117 -0.294 0.000 0.991 68 I CA -0.424 60.754 61.300 -0.203 0.000 1.227 68 I CB 0.864 38.672 38.000 -0.320 0.000 1.366 68 I HN 0.301 nan 8.210 nan 0.000 0.466 69 L N 6.990 128.007 121.223 -0.343 0.000 2.312 69 L HA 0.417 4.755 4.340 -0.002 0.000 0.281 69 L C -0.988 175.697 176.870 -0.307 0.000 1.070 69 L CA -0.501 54.148 54.840 -0.318 0.000 0.805 69 L CB 0.556 42.435 42.059 -0.301 0.000 1.174 69 L HN 0.430 nan 8.230 nan 0.000 0.434 70 Y N 2.837 123.178 120.300 0.068 0.000 2.468 70 Y HA 0.529 5.078 4.550 -0.003 0.000 0.342 70 Y C -0.349 175.627 175.900 0.126 0.000 1.021 70 Y CA -0.883 57.279 58.100 0.103 0.000 1.079 70 Y CB 2.031 40.546 38.460 0.092 0.000 1.226 70 Y HN 0.321 nan 8.280 nan 0.000 0.460 71 L N 5.072 126.420 121.223 0.207 0.000 2.298 71 L HA 0.809 5.148 4.340 -0.002 0.000 0.284 71 L C -0.896 176.016 176.870 0.070 0.000 1.013 71 L CA -0.659 54.173 54.840 -0.013 0.000 0.824 71 L CB 0.730 42.721 42.059 -0.112 0.000 1.221 71 L HN 0.485 nan 8.230 nan 0.000 0.418 72 V N 1.263 121.238 119.914 0.102 0.000 3.102 72 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 72 V C -0.150 176.058 176.094 0.191 0.000 1.135 72 V CA -0.900 61.483 62.300 0.138 0.000 1.022 72 V CB 1.748 33.655 31.823 0.140 0.000 1.056 72 V HN 0.711 nan 8.190 nan 0.000 0.436 73 E N -0.079 120.203 120.200 0.138 0.000 2.371 73 E HA 0.255 4.604 4.350 -0.002 0.000 0.257 73 E C 0.942 177.552 176.600 0.017 0.000 1.134 73 E CA 0.541 57.029 56.400 0.146 0.000 0.919 73 E CB 0.550 30.305 29.700 0.090 0.000 1.025 73 E HN 0.942 nan 8.360 nan 0.000 0.438 74 H N 1.153 120.097 119.070 -0.211 0.000 2.321 74 H HA -0.187 4.367 4.556 -0.002 0.000 0.295 74 H C 1.641 176.826 175.328 -0.237 0.000 1.102 74 H CA 2.454 58.142 56.048 -0.600 0.000 1.266 74 H CB 0.343 29.871 29.762 -0.390 0.000 1.363 74 H HN 0.619 nan 8.280 nan 0.000 0.492 75 E N -0.491 119.702 120.200 -0.010 0.000 2.110 75 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 75 E C 1.855 178.423 176.600 -0.054 0.000 0.988 75 E CA 1.310 57.703 56.400 -0.013 0.000 0.804 75 E CB 0.167 29.883 29.700 0.027 0.000 0.745 75 E HN 0.674 nan 8.360 nan 0.000 0.458 76 E N -0.159 120.020 120.200 -0.035 0.000 2.152 76 E HA -0.193 4.155 4.350 -0.002 0.000 0.192 76 E C 1.863 178.451 176.600 -0.021 0.000 0.983 76 E CA 0.671 57.055 56.400 -0.027 0.000 0.818 76 E CB -0.727 28.967 29.700 -0.010 0.000 0.758 76 E HN 0.449 nan 8.360 nan 0.000 0.467 77 Y N 2.502 122.682 120.300 -0.199 0.000 2.145 77 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 77 Y C 2.355 178.116 175.900 -0.232 0.000 1.145 77 Y CA 1.831 59.801 58.100 -0.218 0.000 1.148 77 Y CB 0.017 38.194 38.460 -0.471 0.000 0.981 77 Y HN -0.107 nan 8.280 nan 0.000 0.507 78 Q N 0.459 120.114 119.800 -0.242 0.000 2.061 78 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 78 Q C 2.361 178.256 176.000 -0.175 0.000 0.984 78 Q CA 2.019 57.681 55.803 -0.235 0.000 0.846 78 Q CB -0.655 27.997 28.738 -0.142 0.000 0.902 78 Q HN 0.574 nan 8.270 nan 0.000 0.421 79 L N -0.688 120.464 121.223 -0.119 0.000 2.376 79 L HA -0.019 4.320 4.340 -0.002 0.000 0.219 79 L C 1.321 178.138 176.870 -0.088 0.000 1.133 79 L CA -0.090 54.699 54.840 -0.084 0.000 0.816 79 L CB -0.145 41.879 42.059 -0.058 0.000 0.933 79 L HN 0.306 nan 8.230 nan 0.000 0.449 80 c N 1.456 119.987 118.600 -0.115 0.000 4.350 80 c HA -0.210 4.359 4.570 -0.002 0.000 0.302 80 c C 0.481 174.545 174.090 -0.043 0.000 1.390 80 c CA 0.426 56.709 56.329 -0.077 0.000 2.016 80 c CB -2.232 40.234 42.510 -0.073 0.000 1.271 80 c HN 0.624 nan 8.230 nan 0.000 0.760 81 Q N 0.810 120.570 119.800 -0.066 0.000 2.284 81 Q HA 0.463 4.801 4.340 -0.002 0.000 0.269 81 Q C -2.397 173.503 176.000 -0.166 0.000 1.026 81 Q CA -1.283 54.457 55.803 -0.105 0.000 0.831 81 Q CB 2.854 31.546 28.738 -0.076 0.000 1.322 81 Q HN 0.357 nan 8.270 nan 0.000 0.419 82 P HA -0.025 nan 4.420 nan 0.000 0.274 82 P C -0.463 176.715 177.300 -0.204 0.000 1.231 82 P CA 0.054 62.908 63.100 -0.410 0.000 0.790 82 P CB 1.353 32.447 31.700 -1.010 0.000 0.951 83 Q N 1.194 120.923 119.800 -0.118 0.000 2.226 83 Q HA 0.058 4.397 4.340 -0.002 0.000 0.199 83 Q C 0.253 176.232 176.000 -0.034 0.000 0.945 83 Q CA 0.725 56.495 55.803 -0.056 0.000 0.861 83 Q CB 0.361 29.085 28.738 -0.024 0.000 0.953 83 Q HN 0.657 nan 8.270 nan 0.000 0.490 84 S N -1.738 113.954 115.700 -0.014 0.000 2.588 84 S HA 0.235 4.703 4.470 -0.002 0.000 0.269 84 S C 0.083 174.734 174.600 0.086 0.000 1.157 84 S CA -0.797 57.419 58.200 0.026 0.000 0.824 84 S CB 1.341 64.557 63.200 0.026 0.000 1.126 84 S HN 0.184 nan 8.310 nan 0.000 0.464 85 K N 0.436 120.892 120.400 0.093 0.000 2.144 85 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 85 K C 0.714 177.383 176.600 0.115 0.000 1.047 85 K CA 2.443 58.801 56.287 0.118 0.000 0.927 85 K CB -0.723 31.821 32.500 0.073 0.000 0.716 85 K HN 0.693 nan 8.250 nan 0.000 0.454 86 D N 0.600 121.050 120.400 0.083 0.000 2.265 86 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 86 D C 1.604 177.962 176.300 0.097 0.000 0.977 86 D CA 1.095 55.137 54.000 0.070 0.000 0.871 86 D CB -0.050 40.774 40.800 0.041 0.000 0.925 86 D HN 0.465 nan 8.370 nan 0.000 0.485 87 Q N -0.051 119.838 119.800 0.148 0.000 2.425 87 Q HA 0.077 4.416 4.340 -0.002 0.000 0.204 87 Q C 0.190 176.355 176.000 0.276 0.000 0.933 87 Q CA -0.109 55.812 55.803 0.197 0.000 0.939 87 Q CB 0.818 29.674 28.738 0.196 0.000 1.044 87 Q HN 0.073 nan 8.270 nan 0.000 0.513 88 V N 2.150 122.203 119.914 0.232 0.000 2.539 88 V HA -0.138 3.981 4.120 -0.002 0.000 0.300 88 V C 1.155 177.271 176.094 0.037 0.000 1.019 88 V CA 0.735 63.037 62.300 0.003 0.000 1.160 88 V CB 0.540 32.331 31.823 -0.052 0.000 0.901 88 V HN 0.242 nan 8.190 nan 0.000 0.481 89 R N 3.619 124.134 120.500 0.025 0.000 2.146 89 R HA 0.218 4.557 4.340 -0.002 0.000 0.206 89 R C 0.028 176.514 176.300 0.310 0.000 1.049 89 R CA 0.717 56.916 56.100 0.164 0.000 1.029 89 R CB 0.426 30.850 30.300 0.207 0.000 0.949 89 R HN 0.761 nan 8.270 nan 0.000 0.471 90 W N -0.555 120.676 121.300 -0.116 0.000 2.986 90 W HA 0.273 4.932 4.660 -0.001 0.000 0.345 90 W C -1.644 174.788 176.519 -0.145 0.000 1.191 90 W CA -0.568 56.715 57.345 -0.103 0.000 1.170 90 W CB 0.899 30.309 29.460 -0.082 0.000 1.438 90 W HN -0.143 nan 8.180 nan 0.000 0.567 91 Q N 1.893 121.383 119.800 -0.518 0.000 2.321 91 Q HA 0.330 4.669 4.340 -0.002 0.000 0.270 91 Q C -0.825 175.103 176.000 -0.121 0.000 1.032 91 Q CA -0.437 55.187 55.803 -0.298 0.000 0.784 91 Q CB 2.530 31.062 28.738 -0.343 0.000 1.264 91 Q HN 0.316 nan 8.270 nan 0.000 0.448 92 c N 3.352 121.971 118.600 0.031 0.000 2.484 92 c HA 0.143 4.712 4.570 -0.002 0.000 0.494 92 c C 0.866 175.000 174.090 0.074 0.000 1.052 92 c CA -0.638 55.770 56.329 0.132 0.000 1.307 92 c CB -1.968 40.686 42.510 0.241 0.000 1.464 92 c HN 0.681 nan 8.230 nan 0.000 0.564 93 N N 0.417 119.130 118.700 0.021 0.000 2.338 93 N HA 0.068 4.806 4.740 -0.002 0.000 0.251 93 N C 0.003 175.539 175.510 0.043 0.000 1.199 93 N CA -0.231 52.820 53.050 0.002 0.000 0.879 93 N CB -0.046 38.407 38.487 -0.057 0.000 1.159 93 N HN 0.493 nan 8.380 nan 0.000 0.514 94 R N 0.948 121.511 120.500 0.105 0.000 2.653 94 R HA 0.277 4.615 4.340 -0.002 0.000 0.269 94 R C -1.897 174.524 176.300 0.201 0.000 1.603 94 R CA -1.098 55.086 56.100 0.140 0.000 1.671 94 R CB 1.277 31.678 30.300 0.168 0.000 1.300 94 R HN 0.091 nan 8.270 nan 0.000 0.668 95 P HA -0.105 nan 4.420 nan 0.000 0.226 95 P C 0.524 177.965 177.300 0.235 0.000 1.153 95 P CA 1.114 64.382 63.100 0.280 0.000 0.777 95 P CB 0.460 32.297 31.700 0.228 0.000 0.794 96 S N -2.406 113.373 115.700 0.133 0.000 2.952 96 S HA 0.510 4.978 4.470 -0.002 0.000 0.251 96 S C 0.672 175.334 174.600 0.104 0.000 1.021 96 S CA -0.469 57.744 58.200 0.022 0.000 1.067 96 S CB -0.499 62.698 63.200 -0.006 0.000 1.002 96 S HN 0.185 nan 8.310 nan 0.000 0.574 97 A N 1.529 124.469 122.820 0.200 0.000 2.598 97 A HA 0.445 4.764 4.320 -0.002 0.000 0.239 97 A C 1.588 179.281 177.584 0.182 0.000 1.032 97 A CA 0.667 52.818 52.037 0.189 0.000 0.760 97 A CB -0.278 18.814 19.000 0.154 0.000 0.946 97 A HN 0.904 nan 8.150 nan 0.000 0.512 98 K N 2.028 122.517 120.400 0.149 0.000 2.148 98 K HA -0.143 4.175 4.320 -0.002 0.000 0.204 98 K C 1.662 178.317 176.600 0.092 0.000 1.050 98 K CA 1.919 58.280 56.287 0.123 0.000 0.942 98 K CB -1.082 31.482 32.500 0.107 0.000 0.724 98 K HN 1.113 nan 8.250 nan 0.000 0.446 99 H N -1.022 118.097 119.070 0.082 0.000 2.521 99 H HA 0.227 4.781 4.556 -0.002 0.000 0.286 99 H C 0.880 176.202 175.328 -0.010 0.000 1.034 99 H CA 1.154 57.223 56.048 0.035 0.000 1.278 99 H CB -0.192 29.586 29.762 0.027 0.000 1.386 99 H HN 0.590 nan 8.280 nan 0.000 0.567 100 G N 0.480 108.942 108.800 -0.564 0.000 2.331 100 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.402 100 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.402 100 G C -3.214 171.007 174.900 -1.133 0.000 1.275 100 G CA -0.675 44.035 45.100 -0.650 0.000 1.003 100 G HN 0.197 nan 8.290 nan 0.000 0.500 101 P HA 0.428 nan 4.420 nan 0.000 0.275 101 P C -0.321 176.867 177.300 -0.186 0.000 1.228 101 P CA -0.150 62.582 63.100 -0.613 0.000 0.786 101 P CB 1.053 32.598 31.700 -0.258 0.000 0.927 102 E N 2.100 122.323 120.200 0.039 0.000 2.373 102 E HA 0.186 4.534 4.350 -0.002 0.000 0.267 102 E C -0.467 176.216 176.600 0.140 0.000 1.032 102 E CA 0.129 56.657 56.400 0.212 0.000 0.889 102 E CB 0.302 30.181 29.700 0.299 0.000 0.984 102 E HN 0.199 nan 8.360 nan 0.000 0.425 103 K N 4.723 125.181 120.400 0.096 0.000 2.553 103 K HA 0.258 4.577 4.320 -0.002 0.000 0.250 103 K C -1.655 174.768 176.600 -0.296 0.000 0.953 103 K CA -0.777 55.470 56.287 -0.068 0.000 0.800 103 K CB 0.855 33.307 32.500 -0.079 0.000 1.243 103 K HN 0.491 nan 8.250 nan 0.000 0.435 104 L N 4.036 125.055 121.223 -0.340 0.000 2.255 104 L HA 0.369 4.707 4.340 -0.002 0.000 0.289 104 L C -1.021 175.664 176.870 -0.310 0.000 1.046 104 L CA 0.123 54.652 54.840 -0.518 0.000 0.816 104 L CB 1.095 42.915 42.059 -0.397 0.000 1.197 104 L HN 0.630 nan 8.230 nan 0.000 0.427 105 S N 4.360 119.882 115.700 -0.297 0.000 2.434 105 S HA 0.250 4.719 4.470 -0.002 0.000 0.318 105 S C -0.159 174.399 174.600 -0.071 0.000 1.062 105 S CA -0.416 57.704 58.200 -0.133 0.000 1.116 105 S CB 0.853 63.986 63.200 -0.112 0.000 0.977 105 S HN 0.581 nan 8.310 nan 0.000 0.480 106 E N 3.042 123.225 120.200 -0.028 0.000 2.115 106 E HA 0.219 4.567 4.350 -0.002 0.000 0.282 106 E C -0.384 176.176 176.600 -0.068 0.000 0.987 106 E CA -0.456 55.895 56.400 -0.082 0.000 0.797 106 E CB 0.563 30.188 29.700 -0.125 0.000 1.086 106 E HN 0.370 nan 8.360 nan 0.000 0.397 107 K N 4.632 124.943 120.400 -0.149 0.000 2.227 107 K HA 0.186 4.504 4.320 -0.002 0.000 0.280 107 K C -0.809 175.541 176.600 -0.418 0.000 1.041 107 K CA -0.602 55.493 56.287 -0.320 0.000 0.905 107 K CB 0.431 32.706 32.500 -0.375 0.000 1.068 107 K HN 0.466 nan 8.250 nan 0.000 0.470 108 F N 4.096 123.715 119.950 -0.552 0.000 2.666 108 F HA 0.113 4.639 4.527 -0.001 0.000 0.362 108 F C 0.802 176.465 175.800 -0.227 0.000 1.190 108 F CA -0.013 57.602 58.000 -0.642 0.000 1.328 108 F CB -0.098 38.490 39.000 -0.687 0.000 1.682 108 F HN 0.435 nan 8.300 nan 0.000 0.623 109 Q N 0.636 120.434 119.800 -0.003 0.000 2.394 109 Q HA 0.127 4.465 4.340 -0.002 0.000 0.248 109 Q C 1.732 177.738 176.000 0.010 0.000 0.992 109 Q CA -0.434 55.378 55.803 0.016 0.000 0.888 109 Q CB 1.077 29.833 28.738 0.030 0.000 1.257 109 Q HN 0.359 nan 8.270 nan 0.000 0.462 110 R N 1.254 121.680 120.500 -0.125 0.000 2.127 110 R HA 0.078 4.417 4.340 -0.002 0.000 0.217 110 R C -0.379 175.538 176.300 -0.639 0.000 1.074 110 R CA 0.876 56.723 56.100 -0.422 0.000 0.991 110 R CB 0.420 30.361 30.300 -0.597 0.000 0.895 110 R HN 0.491 nan 8.270 nan 0.000 0.450 111 F N -0.306 119.639 119.950 -0.009 0.000 2.556 111 F HA 0.292 4.818 4.527 -0.002 0.000 0.314 111 F C -0.158 175.636 175.800 -0.011 0.000 1.106 111 F CA -0.978 57.010 58.000 -0.021 0.000 0.911 111 F CB 2.245 41.238 39.000 -0.012 0.000 1.190 111 F HN -0.274 nan 8.300 nan 0.000 0.448 112 T N 0.849 115.511 114.554 0.180 0.000 2.888 112 T HA 0.334 4.683 4.350 -0.002 0.000 0.284 112 T C -1.749 173.022 174.700 0.120 0.000 1.017 112 T CA -1.427 60.748 62.100 0.126 0.000 1.022 112 T CB 1.814 70.738 68.868 0.094 0.000 1.013 112 T HN 0.408 nan 8.240 nan 0.000 0.465 113 P HA 0.160 nan 4.420 nan 0.000 0.231 113 P C -0.115 177.282 177.300 0.161 0.000 1.168 113 P CA 0.084 63.249 63.100 0.109 0.000 0.779 113 P CB 0.173 31.934 31.700 0.102 0.000 0.844 114 F N 0.618 120.573 119.950 0.009 0.000 2.405 114 F HA 0.235 4.760 4.527 -0.003 0.000 0.355 114 F C 1.725 177.523 175.800 -0.002 0.000 1.121 114 F CA -0.361 57.642 58.000 0.005 0.000 1.112 114 F CB 1.421 40.427 39.000 0.010 0.000 1.126 114 F HN -0.305 nan 8.300 nan 0.000 0.481 115 T N 5.296 119.489 114.554 -0.602 0.000 3.035 115 T HA -0.027 4.321 4.350 -0.002 0.000 0.268 115 T C 1.491 175.946 174.700 -0.409 0.000 1.109 115 T CA 1.008 62.865 62.100 -0.406 0.000 1.119 115 T CB -0.091 68.582 68.868 -0.324 0.000 0.900 115 T HN 0.393 nan 8.240 nan 0.000 0.503 116 L N 0.348 121.183 121.223 -0.647 0.000 2.585 116 L HA 0.410 4.749 4.340 -0.002 0.000 0.226 116 L C 1.459 178.313 176.870 -0.027 0.000 1.113 116 L CA 0.035 54.708 54.840 -0.279 0.000 0.876 116 L CB -0.616 41.316 42.059 -0.212 0.000 1.072 116 L HN 0.139 nan 8.230 nan 0.000 0.468 117 G N -1.234 107.586 108.800 0.033 0.000 2.522 117 G HA2 0.341 4.299 3.960 -0.002 0.000 0.304 117 G HA3 0.341 4.299 3.960 -0.002 0.000 0.304 117 G C -0.357 174.497 174.900 -0.077 0.000 1.210 117 G CA -0.400 44.746 45.100 0.076 0.000 0.960 117 G HN -0.170 nan 8.290 nan 0.000 0.497 118 K N 0.070 120.363 120.400 -0.179 0.000 2.156 118 K HA 0.326 4.645 4.320 -0.002 0.000 0.250 118 K C -0.434 175.759 176.600 -0.679 0.000 0.955 118 K CA -0.277 55.733 56.287 -0.462 0.000 0.855 118 K CB 1.708 33.812 32.500 -0.659 0.000 1.101 118 K HN 0.615 nan 8.250 nan 0.000 0.434 119 E N 2.030 121.805 120.200 -0.709 0.000 2.191 119 E HA 0.351 4.700 4.350 -0.002 0.000 0.274 119 E C -1.002 175.052 176.600 -0.911 0.000 0.948 119 E CA -0.650 55.376 56.400 -0.623 0.000 0.802 119 E CB 1.199 30.703 29.700 -0.327 0.000 1.137 119 E HN 0.244 nan 8.360 nan 0.000 0.397 120 F N 1.395 121.116 119.950 -0.383 0.000 2.520 120 F HA 0.431 4.957 4.527 -0.002 0.000 0.322 120 F C 0.088 175.773 175.800 -0.191 0.000 1.103 120 F CA -0.901 56.837 58.000 -0.437 0.000 0.926 120 F CB 1.577 40.278 39.000 -0.497 0.000 1.154 120 F HN 0.091 nan 8.300 nan 0.000 0.453 121 K N 1.496 121.981 120.400 0.142 0.000 2.316 121 K HA 0.354 4.673 4.320 -0.002 0.000 0.251 121 K C -0.810 175.909 176.600 0.198 0.000 0.934 121 K CA -0.991 55.307 56.287 0.019 0.000 0.802 121 K CB 1.868 34.202 32.500 -0.278 0.000 1.171 121 K HN 0.544 nan 8.250 nan 0.000 0.426 122 E N 0.449 120.732 120.200 0.140 0.000 2.452 122 E HA 0.028 4.377 4.350 -0.002 0.000 0.261 122 E C 0.748 177.492 176.600 0.240 0.000 0.987 122 E CA 1.045 57.539 56.400 0.158 0.000 0.926 122 E CB 0.381 30.134 29.700 0.087 0.000 0.934 122 E HN 0.861 nan 8.360 nan 0.000 0.452 123 G N 2.633 111.535 108.800 0.170 0.000 2.199 123 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 123 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 123 G C -0.107 174.786 174.900 -0.012 0.000 0.982 123 G CA 0.278 45.425 45.100 0.079 0.000 0.632 123 G HN 0.631 nan 8.290 nan 0.000 0.529 124 H N 0.244 119.318 119.070 0.007 0.000 2.544 124 H HA 0.799 5.353 4.556 -0.003 0.000 0.342 124 H C 0.131 175.315 175.328 -0.239 0.000 1.185 124 H CA 0.218 56.187 56.048 -0.132 0.000 1.264 124 H CB 1.673 31.338 29.762 -0.162 0.000 1.607 124 H HN 0.168 nan 8.280 nan 0.000 0.550 125 S N 0.389 115.844 115.700 -0.409 0.000 2.568 125 S HA 0.553 5.022 4.470 -0.002 0.000 0.302 125 S C -1.363 172.566 174.600 -1.118 0.000 1.082 125 S CA -0.666 57.203 58.200 -0.553 0.000 1.009 125 S CB 0.760 63.695 63.200 -0.441 0.000 1.069 125 S HN 0.411 nan 8.310 nan 0.000 0.500 126 Y N 0.305 120.262 120.300 -0.571 0.000 2.576 126 Y HA 0.611 5.159 4.550 -0.003 0.000 0.346 126 Y C -1.127 174.321 175.900 -0.753 0.000 1.018 126 Y CA -0.955 56.853 58.100 -0.486 0.000 1.050 126 Y CB 1.350 39.867 38.460 0.094 0.000 1.280 126 Y HN 0.587 nan 8.280 nan 0.000 0.474 127 Y N 0.429 120.748 120.300 0.032 0.000 2.421 127 Y HA 0.533 5.082 4.550 -0.002 0.000 0.339 127 Y C -1.451 174.462 175.900 0.020 0.000 0.996 127 Y CA -1.412 56.697 58.100 0.015 0.000 1.046 127 Y CB 1.367 39.767 38.460 -0.100 0.000 1.226 127 Y HN 0.433 nan 8.280 nan 0.000 0.445 128 Y N 4.036 124.629 120.300 0.488 0.000 2.409 128 Y HA 0.725 5.273 4.550 -0.003 0.000 0.339 128 Y C 0.170 176.420 175.900 0.583 0.000 1.033 128 Y CA -1.274 57.096 58.100 0.451 0.000 1.094 128 Y CB 1.698 40.385 38.460 0.379 0.000 1.210 128 Y HN 0.519 nan 8.280 nan 0.000 0.456 129 I N -0.650 120.275 120.570 0.592 0.000 3.042 129 I HA 0.934 5.103 4.170 -0.002 0.000 0.310 129 I C -0.760 175.642 176.117 0.475 0.000 1.117 129 I CA -0.956 60.673 61.300 0.548 0.000 1.003 129 I CB 2.609 40.813 38.000 0.340 0.000 1.228 129 I HN 0.529 nan 8.210 nan 0.000 0.443 130 S N 1.816 117.806 115.700 0.485 0.000 2.632 130 S HA 0.711 5.180 4.470 -0.002 0.000 0.289 130 S C -0.982 173.875 174.600 0.428 0.000 1.115 130 S CA -0.937 57.496 58.200 0.388 0.000 0.889 130 S CB 2.184 65.524 63.200 0.235 0.000 1.116 130 S HN 0.647 nan 8.310 nan 0.000 0.486 131 K N 0.795 121.471 120.400 0.461 0.000 2.375 131 K HA 0.624 4.942 4.320 -0.002 0.000 0.249 131 K C -3.156 173.650 176.600 0.343 0.000 0.942 131 K CA -2.290 54.218 56.287 0.367 0.000 0.806 131 K CB 1.783 34.472 32.500 0.314 0.000 1.227 131 K HN 0.407 nan 8.250 nan 0.000 0.430 132 P HA 0.277 nan 4.420 nan 0.000 0.275 132 P C -0.169 177.071 177.300 -0.099 0.000 1.228 132 P CA -0.284 62.806 63.100 -0.016 0.000 0.786 132 P CB 0.435 32.130 31.700 -0.008 0.000 0.927 133 I N 4.083 124.516 120.570 -0.229 0.000 2.311 133 I HA 0.072 4.240 4.170 -0.002 0.000 0.297 133 I C 0.430 176.342 176.117 -0.342 0.000 1.131 133 I CA -0.252 60.827 61.300 -0.369 0.000 1.289 133 I CB -0.776 37.021 38.000 -0.338 0.000 1.446 133 I HN 0.521 nan 8.210 nan 0.000 0.524 134 H N 3.473 122.530 119.070 -0.022 0.000 2.770 134 H HA -0.168 4.386 4.556 -0.002 0.000 0.309 134 H C -0.244 175.056 175.328 -0.046 0.000 1.206 134 H CA 0.446 56.480 56.048 -0.024 0.000 1.147 134 H CB -1.458 28.284 29.762 -0.033 0.000 1.422 134 H HN 0.683 nan 8.280 nan 0.000 0.420 135 Q N -0.659 119.158 119.800 0.029 0.000 2.553 135 Q HA 0.341 4.680 4.340 -0.002 0.000 0.293 135 Q C -0.328 175.723 176.000 0.084 0.000 1.038 135 Q CA -1.130 54.660 55.803 -0.022 0.000 0.777 135 Q CB 1.733 30.417 28.738 -0.090 0.000 1.487 135 Q HN 0.257 nan 8.270 nan 0.000 0.426 136 H N 1.493 120.577 119.070 0.025 0.000 3.094 136 H HA -0.030 4.524 4.556 -0.002 0.000 0.320 136 H C -0.539 174.826 175.328 0.061 0.000 1.000 136 H CA 0.641 56.713 56.048 0.039 0.000 1.413 136 H CB 0.309 30.093 29.762 0.037 0.000 1.405 136 H HN 0.450 nan 8.280 nan 0.000 0.586 137 E N 2.928 123.238 120.200 0.184 0.000 2.079 137 E HA 0.035 4.384 4.350 -0.002 0.000 0.252 137 E C -0.137 176.518 176.600 0.091 0.000 0.992 137 E CA -0.517 55.970 56.400 0.145 0.000 0.829 137 E CB 0.232 30.006 29.700 0.123 0.000 1.158 137 E HN 0.484 nan 8.360 nan 0.000 0.435 138 D N 2.543 123.002 120.400 0.098 0.000 2.269 138 D HA -0.030 4.608 4.640 -0.002 0.000 0.208 138 D C 0.389 176.710 176.300 0.036 0.000 0.963 138 D CA 0.919 54.949 54.000 0.051 0.000 0.864 138 D CB 0.242 41.084 40.800 0.068 0.000 0.936 138 D HN 0.322 nan 8.370 nan 0.000 0.505 139 R N -0.520 120.007 120.500 0.045 0.000 2.634 139 R HA 0.247 4.586 4.340 -0.002 0.000 0.263 139 R C -1.577 174.736 176.300 0.023 0.000 1.060 139 R CA -0.719 55.396 56.100 0.026 0.000 0.898 139 R CB 0.912 31.225 30.300 0.022 0.000 1.253 139 R HN 0.069 nan 8.270 nan 0.000 0.461 140 c N 5.625 124.231 118.600 0.010 0.000 2.576 140 c HA 0.463 5.031 4.570 -0.002 0.000 0.401 140 c C -0.127 173.947 174.090 -0.027 0.000 1.314 140 c CA -0.447 55.887 56.329 0.008 0.000 1.855 140 c CB -0.986 41.517 42.510 -0.013 0.000 2.537 140 c HN 0.630 nan 8.230 nan 0.000 0.578 141 L N 8.084 129.277 121.223 -0.050 0.000 2.265 141 L HA 0.615 4.954 4.340 -0.002 0.000 0.289 141 L C 0.492 177.408 176.870 0.078 0.000 1.033 141 L CA -0.153 54.524 54.840 -0.270 0.000 0.814 141 L CB 0.356 42.004 42.059 -0.684 0.000 1.203 141 L HN 0.854 nan 8.230 nan 0.000 0.423 142 R N 4.044 124.652 120.500 0.181 0.000 2.799 142 R HA 0.817 5.156 4.340 -0.002 0.000 0.270 142 R C -1.785 174.836 176.300 0.534 0.000 1.010 142 R CA -1.005 55.356 56.100 0.435 0.000 0.916 142 R CB 2.433 32.842 30.300 0.181 0.000 1.228 142 R HN 0.455 nan 8.270 nan 0.000 0.469 143 L N 1.198 122.830 121.223 0.682 0.000 2.482 143 L HA 0.490 4.829 4.340 -0.002 0.000 0.263 143 L C -1.472 175.652 176.870 0.423 0.000 0.957 143 L CA -0.852 54.225 54.840 0.394 0.000 0.836 143 L CB 2.565 44.822 42.059 0.331 0.000 1.324 143 L HN 0.826 nan 8.230 nan 0.000 0.406 144 K N 3.680 124.179 120.400 0.166 0.000 2.235 144 K HA 0.627 4.945 4.320 -0.002 0.000 0.266 144 K C -1.589 174.923 176.600 -0.147 0.000 0.980 144 K CA -0.522 55.745 56.287 -0.033 0.000 0.849 144 K CB 1.715 34.196 32.500 -0.031 0.000 1.098 144 K HN 0.400 nan 8.250 nan 0.000 0.445 145 V N 3.749 123.575 119.914 -0.145 0.000 2.357 145 V HA 0.285 4.404 4.120 -0.002 0.000 0.284 145 V C -0.444 175.529 176.094 -0.201 0.000 1.018 145 V CA -0.766 61.425 62.300 -0.181 0.000 0.841 145 V CB 1.485 33.293 31.823 -0.025 0.000 0.991 145 V HN 0.823 nan 8.190 nan 0.000 0.437 146 T N 4.472 118.833 114.554 -0.322 0.000 2.771 146 T HA 0.454 4.802 4.350 -0.002 0.000 0.281 146 T C -0.099 174.523 174.700 -0.130 0.000 0.982 146 T CA -0.341 61.630 62.100 -0.213 0.000 0.978 146 T CB 1.512 70.219 68.868 -0.269 0.000 0.930 146 T HN 0.360 nan 8.240 nan 0.000 0.447 147 V N 4.677 124.600 119.914 0.015 0.000 2.408 147 V HA 0.299 4.418 4.120 -0.002 0.000 0.267 147 V C 0.859 176.986 176.094 0.054 0.000 1.047 147 V CA -0.702 61.615 62.300 0.029 0.000 0.937 147 V CB 0.404 32.320 31.823 0.156 0.000 0.999 147 V HN 1.075 nan 8.190 nan 0.000 0.472 148 S N 3.814 119.536 115.700 0.035 0.000 2.655 148 S HA 0.922 5.391 4.470 -0.002 0.000 0.265 148 S C 0.355 174.977 174.600 0.038 0.000 1.240 148 S CA 0.110 58.337 58.200 0.045 0.000 0.986 148 S CB 1.670 64.895 63.200 0.041 0.000 0.985 148 S HN 1.818 nan 8.310 nan 0.000 0.562 149 G N 0.000 108.819 108.800 0.031 0.000 5.446 149 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 149 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 149 G CA 0.000 45.117 45.100 0.028 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925