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 1u8b_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXXXXXXDDQ RWQSVLARDP NADGEFVFAV RTTGIFXRPS CRARHALREN DATA SEQUENCE VSFYANASEA LAAGFRPCKR CQPDKANPRQ HRLDKITHAC RLLEQETPVT DATA SEQUENCE LEALADQVAX SPFHLHRLFK ATTGXTPKAW QQAWRAR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.446 176.600 -0.256 0.000 0.988 2 K CA 0.000 56.197 56.287 -0.151 0.000 0.838 2 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 10 D N 1.145 121.457 120.400 -0.147 0.000 2.117 10 D HA -0.124 4.514 4.640 -0.004 0.000 0.198 10 D C 1.878 178.172 176.300 -0.010 0.000 0.982 10 D CA 1.122 55.116 54.000 -0.010 0.000 0.828 10 D CB 0.063 40.864 40.800 0.000 0.000 0.967 10 D HN 0.273 nan 8.370 nan 0.000 0.464 11 Q N 0.387 120.132 119.800 -0.092 0.000 2.124 11 Q HA -0.134 4.203 4.340 -0.004 0.000 0.202 11 Q C 1.952 177.889 176.000 -0.105 0.000 0.977 11 Q CA 1.090 56.847 55.803 -0.077 0.000 0.850 11 Q CB 0.166 28.857 28.738 -0.079 0.000 0.901 11 Q HN 0.192 nan 8.270 nan 0.000 0.429 12 R N -0.448 119.872 120.500 -0.299 0.000 2.120 12 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 12 R C 2.069 178.284 176.300 -0.142 0.000 1.123 12 R CA 1.403 57.215 56.100 -0.480 0.000 0.975 12 R CB -0.520 28.833 30.300 -1.578 0.000 0.866 12 R HN 0.550 nan 8.270 nan 0.000 0.446 13 W N 1.866 122.973 121.300 -0.322 0.000 2.381 13 W HA -0.200 4.457 4.660 -0.004 0.000 0.301 13 W C 1.502 177.973 176.519 -0.079 0.000 1.205 13 W CA 0.749 58.053 57.345 -0.067 0.000 1.285 13 W CB 0.158 29.601 29.460 -0.028 0.000 1.133 13 W HN 0.103 nan 8.180 nan 0.000 0.521 14 Q N 0.300 120.038 119.800 -0.104 0.000 2.170 14 Q HA -0.140 4.197 4.340 -0.004 0.000 0.203 14 Q C 2.191 178.073 176.000 -0.197 0.000 0.976 14 Q CA 1.724 57.395 55.803 -0.220 0.000 0.858 14 Q CB -0.787 27.895 28.738 -0.093 0.000 0.907 14 Q HN 0.241 nan 8.270 nan 0.000 0.433 15 S N 0.313 115.973 115.700 -0.067 0.000 2.368 15 S HA -0.089 4.379 4.470 -0.004 0.000 0.225 15 S C 2.192 176.746 174.600 -0.077 0.000 1.030 15 S CA 1.064 59.262 58.200 -0.004 0.000 0.999 15 S CB -0.187 63.113 63.200 0.167 0.000 0.844 15 S HN 0.139 nan 8.310 nan 0.000 0.459 16 V N 2.274 122.107 119.914 -0.135 0.000 2.295 16 V HA -0.141 3.977 4.120 -0.004 0.000 0.246 16 V C 2.187 177.916 176.094 -0.609 0.000 1.049 16 V CA 1.498 63.599 62.300 -0.332 0.000 1.024 16 V CB -0.734 30.786 31.823 -0.505 0.000 0.648 16 V HN 0.423 nan 8.190 nan 0.000 0.447 17 L N 0.206 120.867 121.223 -0.935 0.000 2.127 17 L HA -0.157 4.180 4.340 -0.004 0.000 0.211 17 L C 2.495 179.200 176.870 -0.274 0.000 1.089 17 L CA 1.541 55.883 54.840 -0.830 0.000 0.757 17 L CB -0.680 40.903 42.059 -0.794 0.000 0.899 17 L HN 0.382 nan 8.230 nan 0.000 0.434 18 A N -0.782 121.905 122.820 -0.221 0.000 2.206 18 A HA -0.041 4.277 4.320 -0.004 0.000 0.211 18 A C 1.225 178.790 177.584 -0.031 0.000 1.158 18 A CA -0.028 51.953 52.037 -0.093 0.000 0.761 18 A CB -0.256 18.694 19.000 -0.084 0.000 0.801 18 A HN 0.411 nan 8.150 nan 0.000 0.473 19 R N -0.074 120.418 120.500 -0.012 0.000 3.405 19 R HA -0.178 4.160 4.340 -0.004 0.000 0.258 19 R C -0.826 175.482 176.300 0.014 0.000 1.030 19 R CA 0.762 56.890 56.100 0.047 0.000 0.691 19 R CB -1.764 28.578 30.300 0.071 0.000 1.093 19 R HN 0.621 nan 8.270 nan 0.000 0.448 20 D N 0.351 120.745 120.400 -0.010 0.000 2.346 20 D HA 0.101 4.739 4.640 -0.004 0.000 0.260 20 D C -1.332 174.954 176.300 -0.023 0.000 1.252 20 D CA -2.286 51.704 54.000 -0.016 0.000 0.895 20 D CB 1.147 41.934 40.800 -0.022 0.000 1.097 20 D HN 0.003 nan 8.370 nan 0.000 0.489 21 P HA -0.077 nan 4.420 nan 0.000 0.218 21 P C 0.735 178.014 177.300 -0.036 0.000 1.149 21 P CA 0.625 63.712 63.100 -0.022 0.000 0.817 21 P CB 0.273 31.967 31.700 -0.011 0.000 0.785 22 N N -0.383 118.299 118.700 -0.030 0.000 2.430 22 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 22 N C 1.488 176.967 175.510 -0.050 0.000 1.032 22 N CA 1.298 54.331 53.050 -0.029 0.000 0.893 22 N CB -0.771 37.706 38.487 -0.017 0.000 0.957 22 N HN 0.131 nan 8.380 nan 0.000 0.442 23 A N 0.094 122.863 122.820 -0.085 0.000 2.081 23 A HA 0.021 4.339 4.320 -0.004 0.000 0.214 23 A C 0.357 177.775 177.584 -0.276 0.000 1.158 23 A CA 0.016 51.944 52.037 -0.180 0.000 0.724 23 A CB 0.080 18.948 19.000 -0.219 0.000 0.826 23 A HN 0.055 nan 8.150 nan 0.000 0.463 24 D N -0.321 119.977 120.400 -0.170 0.000 2.488 24 D HA 0.342 4.980 4.640 -0.004 0.000 0.238 24 D C 1.353 177.591 176.300 -0.103 0.000 1.138 24 D CA 1.737 55.655 54.000 -0.136 0.000 0.873 24 D CB 0.747 41.508 40.800 -0.065 0.000 1.183 24 D HN 0.427 nan 8.370 nan 0.000 0.458 25 G N 2.657 111.410 108.800 -0.077 0.000 2.383 25 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.229 25 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.229 25 G C 1.100 175.998 174.900 -0.004 0.000 1.089 25 G CA 0.160 45.248 45.100 -0.021 0.000 0.640 25 G HN 0.477 nan 8.290 nan 0.000 0.510 26 E N 0.162 120.329 120.200 -0.055 0.000 2.153 26 E HA 0.187 4.535 4.350 -0.004 0.000 0.194 26 E C 1.129 177.843 176.600 0.190 0.000 0.988 26 E CA 1.755 58.178 56.400 0.039 0.000 0.811 26 E CB -0.203 29.517 29.700 0.033 0.000 0.746 26 E HN 1.048 nan 8.360 nan 0.000 0.466 27 F N -3.363 116.664 119.950 0.129 0.000 2.926 27 F HA 0.597 5.123 4.527 -0.002 0.000 0.321 27 F C -1.365 174.589 175.800 0.257 0.000 1.168 27 F CA -1.454 56.655 58.000 0.182 0.000 0.890 27 F CB 1.086 40.194 39.000 0.179 0.000 1.357 27 F HN -0.317 nan 8.300 nan 0.000 0.468 28 V N 1.812 122.163 119.914 0.728 0.000 2.888 28 V HA 0.743 4.861 4.120 -0.004 0.000 0.309 28 V C -1.474 175.047 176.094 0.711 0.000 1.114 28 V CA -0.907 61.743 62.300 0.584 0.000 0.940 28 V CB 2.119 34.196 31.823 0.422 0.000 1.021 28 V HN 0.994 nan 8.190 nan 0.000 0.426 29 F N 4.465 124.681 119.950 0.443 0.000 2.507 29 F HA 1.000 5.525 4.527 -0.004 0.000 0.327 29 F C -0.111 175.688 175.800 -0.000 0.000 1.068 29 F CA -0.760 57.303 58.000 0.104 0.000 0.965 29 F CB 1.628 40.640 39.000 0.021 0.000 1.192 29 F HN 0.655 nan 8.300 nan 0.000 0.476 30 A N 1.948 124.656 122.820 -0.187 0.000 2.401 30 A HA 0.772 5.090 4.320 -0.004 0.000 0.310 30 A C -1.647 175.779 177.584 -0.264 0.000 1.075 30 A CA -0.867 50.880 52.037 -0.482 0.000 0.746 30 A CB 1.672 19.901 19.000 -1.285 0.000 1.277 30 A HN 0.792 nan 8.150 nan 0.000 0.425 31 V N 3.691 123.537 119.914 -0.114 0.000 2.334 31 V HA 0.223 4.341 4.120 -0.004 0.000 0.281 31 V C 1.540 177.787 176.094 0.255 0.000 1.016 31 V CA -0.385 61.971 62.300 0.092 0.000 0.832 31 V CB 0.889 32.802 31.823 0.151 0.000 0.999 31 V HN 1.086 nan 8.190 nan 0.000 0.439 32 R N 2.897 123.555 120.500 0.264 0.000 2.159 32 R HA -0.154 4.184 4.340 -0.004 0.000 0.237 32 R C 1.610 178.025 176.300 0.193 0.000 1.131 32 R CA 1.947 58.242 56.100 0.325 0.000 0.982 32 R CB -0.660 29.764 30.300 0.207 0.000 0.868 32 R HN 0.711 nan 8.270 nan 0.000 0.453 33 T N -2.195 112.444 114.554 0.142 0.000 3.055 33 T HA -0.030 4.318 4.350 -0.004 0.000 0.265 33 T C 1.757 176.517 174.700 0.100 0.000 1.111 33 T CA 1.126 63.285 62.100 0.098 0.000 1.118 33 T CB 0.063 68.979 68.868 0.079 0.000 0.909 33 T HN 0.517 nan 8.240 nan 0.000 0.501 34 T N -3.318 111.320 114.554 0.139 0.000 2.959 34 T HA 0.472 4.820 4.350 -0.004 0.000 0.254 34 T C 1.828 176.623 174.700 0.157 0.000 1.003 34 T CA 0.552 62.726 62.100 0.123 0.000 0.950 34 T CB -0.257 68.679 68.868 0.113 0.000 1.090 34 T HN 0.840 nan 8.240 nan 0.000 0.503 35 G N 1.853 110.817 108.800 0.274 0.000 2.225 35 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.267 35 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.267 35 G C -0.052 175.137 174.900 0.481 0.000 1.024 35 G CA 0.524 45.825 45.100 0.335 0.000 0.784 35 G HN 0.706 nan 8.290 nan 0.000 0.507 36 I N -0.389 120.417 120.570 0.393 0.000 2.603 36 I HA 0.783 4.951 4.170 -0.004 0.000 0.300 36 I C 0.445 176.643 176.117 0.136 0.000 1.017 36 I CA -1.440 59.995 61.300 0.224 0.000 1.098 36 I CB 1.604 39.634 38.000 0.051 0.000 1.279 36 I HN 0.136 nan 8.210 nan 0.000 0.437 40 P HA -0.212 nan 4.420 nan 0.000 0.218 40 P C 0.874 178.281 177.300 0.178 0.000 1.146 40 P CA 1.544 64.788 63.100 0.240 0.000 0.820 40 P CB 0.217 31.869 31.700 -0.079 0.000 0.778 41 S N -3.102 112.668 115.700 0.117 0.000 2.597 41 S HA 0.066 4.534 4.470 -0.004 0.000 0.224 41 S C 0.636 175.296 174.600 0.100 0.000 0.955 41 S CA -0.639 57.612 58.200 0.085 0.000 0.933 41 S CB -1.452 61.767 63.200 0.032 0.000 0.788 41 S HN 0.104 nan 8.310 nan 0.000 0.488 42 C N 3.497 122.894 119.300 0.163 0.000 2.633 42 C HA 0.284 4.741 4.460 -0.004 0.000 0.415 42 C C 1.867 176.905 174.990 0.081 0.000 1.393 42 C CA -0.403 58.686 59.018 0.119 0.000 1.700 42 C CB -0.557 27.275 27.740 0.154 0.000 2.541 42 C HN 0.514 nan 8.230 nan 0.000 0.603 43 R N 3.703 124.218 120.500 0.025 0.000 2.357 43 R HA 0.039 4.377 4.340 -0.004 0.000 0.202 43 R C 1.083 177.353 176.300 -0.049 0.000 1.047 43 R CA 0.649 56.739 56.100 -0.018 0.000 1.034 43 R CB -1.168 29.126 30.300 -0.010 0.000 0.875 43 R HN 0.829 nan 8.270 nan 0.000 0.473 44 A N 2.350 125.160 122.820 -0.017 0.000 2.462 44 A HA 0.164 4.482 4.320 -0.004 0.000 0.243 44 A C 0.356 177.887 177.584 -0.089 0.000 1.076 44 A CA -0.406 51.621 52.037 -0.017 0.000 0.773 44 A CB 0.172 19.198 19.000 0.042 0.000 1.010 44 A HN 0.388 nan 8.150 nan 0.000 0.493 45 R N 2.117 122.576 120.500 -0.068 0.000 2.697 45 R HA 0.065 4.403 4.340 -0.004 0.000 0.265 45 R C -0.654 175.636 176.300 -0.018 0.000 1.009 45 R CA 0.381 56.424 56.100 -0.095 0.000 1.099 45 R CB -0.021 30.273 30.300 -0.009 0.000 0.965 45 R HN 0.810 nan 8.270 nan 0.000 0.428 46 H N -0.122 119.005 119.070 0.096 0.000 2.603 46 H HA 0.416 4.971 4.556 -0.003 0.000 0.370 46 H C 0.165 175.604 175.328 0.185 0.000 1.225 46 H CA -0.040 56.094 56.048 0.144 0.000 1.410 46 H CB 1.250 31.055 29.762 0.070 0.000 1.495 46 H HN 0.831 nan 8.280 nan 0.000 0.602 47 A N 1.611 124.677 122.820 0.411 0.000 2.263 47 A HA 0.469 4.787 4.320 -0.004 0.000 0.318 47 A C -0.534 177.204 177.584 0.257 0.000 1.111 47 A CA -0.798 51.405 52.037 0.277 0.000 0.901 47 A CB 0.475 19.623 19.000 0.247 0.000 1.280 47 A HN 0.579 nan 8.150 nan 0.000 0.503 48 L N 0.850 122.154 121.223 0.135 0.000 2.367 48 L HA 0.228 4.566 4.340 -0.004 0.000 0.275 48 L C 1.825 178.646 176.870 -0.082 0.000 1.129 48 L CA -0.412 54.472 54.840 0.074 0.000 0.839 48 L CB 0.465 42.548 42.059 0.041 0.000 1.133 48 L HN 1.031 nan 8.230 nan 0.000 0.453 49 R N 2.952 123.333 120.500 -0.197 0.000 2.159 49 R HA -0.279 4.059 4.340 -0.004 0.000 0.249 49 R C 1.926 177.961 176.300 -0.442 0.000 1.136 49 R CA 2.502 58.205 56.100 -0.662 0.000 0.951 49 R CB -0.399 29.553 30.300 -0.579 0.000 0.876 49 R HN 0.795 nan 8.270 nan 0.000 0.440 50 E N -1.062 118.999 120.200 -0.232 0.000 2.393 50 E HA -0.200 4.148 4.350 -0.004 0.000 0.201 50 E C 0.639 177.167 176.600 -0.121 0.000 1.025 50 E CA 1.361 57.670 56.400 -0.152 0.000 0.856 50 E CB -0.241 29.409 29.700 -0.083 0.000 0.771 50 E HN 0.412 nan 8.360 nan 0.000 0.526 51 N N 0.496 119.123 118.700 -0.123 0.000 2.254 51 N HA 0.091 4.829 4.740 -0.004 0.000 0.190 51 N C -0.336 175.123 175.510 -0.085 0.000 1.107 51 N CA 0.124 53.140 53.050 -0.057 0.000 0.869 51 N CB 1.124 39.614 38.487 0.005 0.000 0.983 51 N HN -0.011 nan 8.380 nan 0.000 0.487 52 V N 1.128 120.909 119.914 -0.223 0.000 2.716 52 V HA 0.518 4.636 4.120 -0.004 0.000 0.304 52 V C 0.369 176.209 176.094 -0.424 0.000 1.053 52 V CA -0.543 61.569 62.300 -0.314 0.000 0.984 52 V CB 1.688 33.213 31.823 -0.496 0.000 1.021 52 V HN 0.217 nan 8.190 nan 0.000 0.467 53 S N 2.233 117.610 115.700 -0.537 0.000 2.607 53 S HA 0.846 5.313 4.470 -0.004 0.000 0.273 53 S C -1.319 172.790 174.600 -0.818 0.000 1.148 53 S CA -0.732 57.145 58.200 -0.537 0.000 0.833 53 S CB 1.766 64.797 63.200 -0.282 0.000 1.130 53 S HN 0.289 nan 8.310 nan 0.000 0.470 54 F N 0.140 119.882 119.950 -0.347 0.000 2.546 54 F HA 0.717 5.242 4.527 -0.004 0.000 0.320 54 F C -0.877 174.581 175.800 -0.570 0.000 1.076 54 F CA -0.764 57.072 58.000 -0.275 0.000 0.928 54 F CB 1.536 40.367 39.000 -0.282 0.000 1.189 54 F HN 0.605 nan 8.300 nan 0.000 0.465 55 Y N -0.320 120.103 120.300 0.205 0.000 2.492 55 Y HA 0.505 5.054 4.550 -0.002 0.000 0.346 55 Y C 0.674 176.684 175.900 0.183 0.000 0.997 55 Y CA -1.157 57.011 58.100 0.114 0.000 1.025 55 Y CB 2.153 40.608 38.460 -0.008 0.000 1.263 55 Y HN 0.695 nan 8.280 nan 0.000 0.454 56 A N 2.499 125.478 122.820 0.264 0.000 2.131 56 A HA -0.094 4.223 4.320 -0.004 0.000 0.220 56 A C 0.234 177.950 177.584 0.220 0.000 1.158 56 A CA 2.085 54.258 52.037 0.226 0.000 0.665 56 A CB -0.913 18.175 19.000 0.147 0.000 0.795 56 A HN 0.903 nan 8.150 nan 0.000 0.460 57 N N -5.586 113.235 118.700 0.202 0.000 3.348 57 N HA 0.493 5.231 4.740 -0.004 0.000 0.233 57 N C 0.307 175.860 175.510 0.072 0.000 1.440 57 N CA -0.044 53.094 53.050 0.146 0.000 0.887 57 N CB 0.401 38.950 38.487 0.103 0.000 1.410 57 N HN 0.099 nan 8.380 nan 0.000 0.502 58 A N 0.865 123.741 122.820 0.094 0.000 1.859 58 A HA -0.098 4.219 4.320 -0.004 0.000 0.218 58 A C 2.519 180.004 177.584 -0.164 0.000 1.209 58 A CA 3.584 55.640 52.037 0.033 0.000 0.639 58 A CB -1.991 17.170 19.000 0.268 0.000 0.835 58 A HN 1.231 nan 8.150 nan 0.000 0.450 59 S N 0.203 115.877 115.700 -0.043 0.000 2.426 59 S HA -0.399 4.069 4.470 -0.004 0.000 0.259 59 S C 1.730 176.251 174.600 -0.133 0.000 1.096 59 S CA 2.519 60.683 58.200 -0.059 0.000 1.219 59 S CB -1.026 62.167 63.200 -0.012 0.000 1.124 59 S HN 0.746 nan 8.310 nan 0.000 0.436 60 E N 0.881 121.014 120.200 -0.111 0.000 2.118 60 E HA -0.043 4.305 4.350 -0.004 0.000 0.195 60 E C 2.517 178.863 176.600 -0.423 0.000 0.992 60 E CA 0.911 57.230 56.400 -0.135 0.000 0.804 60 E CB -0.352 29.375 29.700 0.045 0.000 0.741 60 E HN 0.711 nan 8.360 nan 0.000 0.458 61 A N 1.973 124.411 122.820 -0.638 0.000 1.858 61 A HA -0.183 4.134 4.320 -0.004 0.000 0.216 61 A C 2.222 179.418 177.584 -0.647 0.000 1.190 61 A CA 1.106 52.523 52.037 -1.034 0.000 0.617 61 A CB -0.552 17.443 19.000 -1.676 0.000 0.827 61 A HN 0.085 nan 8.150 nan 0.000 0.443 62 L N -0.411 120.503 121.223 -0.516 0.000 1.971 62 L HA -0.269 4.069 4.340 -0.004 0.000 0.215 62 L C 3.099 179.861 176.870 -0.180 0.000 1.072 62 L CA 2.349 57.058 54.840 -0.218 0.000 0.758 62 L CB -2.013 39.988 42.059 -0.096 0.000 0.889 62 L HN 0.480 nan 8.230 nan 0.000 0.433 63 A N -0.108 122.607 122.820 -0.176 0.000 1.971 63 A HA -0.225 4.093 4.320 -0.004 0.000 0.222 63 A C 2.192 179.693 177.584 -0.138 0.000 1.182 63 A CA 2.171 54.132 52.037 -0.126 0.000 0.649 63 A CB -0.674 18.267 19.000 -0.098 0.000 0.818 63 A HN 0.475 nan 8.150 nan 0.000 0.458 64 A N -2.062 120.634 122.820 -0.207 0.000 2.302 64 A HA 0.445 4.763 4.320 -0.004 0.000 0.219 64 A C 1.617 179.034 177.584 -0.278 0.000 1.243 64 A CA 1.037 52.970 52.037 -0.173 0.000 0.856 64 A CB -1.000 17.899 19.000 -0.168 0.000 0.893 64 A HN 2.026 nan 8.150 nan 0.000 0.491 65 G N -1.678 106.967 108.800 -0.260 0.000 2.132 65 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.228 65 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.228 65 G C -0.240 174.405 174.900 -0.425 0.000 1.000 65 G CA 0.073 44.978 45.100 -0.325 0.000 0.693 65 G HN 0.325 nan 8.290 nan 0.000 0.515 66 F N 0.488 120.372 119.950 -0.110 0.000 2.458 66 F HA 0.743 5.267 4.527 -0.004 0.000 0.336 66 F C 0.706 176.638 175.800 0.221 0.000 1.114 66 F CA -1.100 56.916 58.000 0.028 0.000 0.987 66 F CB 1.557 40.543 39.000 -0.023 0.000 1.130 66 F HN 0.281 nan 8.300 nan 0.000 0.458 67 R N 3.366 124.119 120.500 0.422 0.000 2.536 67 R HA 0.617 4.955 4.340 -0.004 0.000 0.279 67 R C -3.103 173.303 176.300 0.176 0.000 1.001 67 R CA -2.287 54.015 56.100 0.336 0.000 1.027 67 R CB -0.242 30.135 30.300 0.128 0.000 1.096 67 R HN 0.228 nan 8.270 nan 0.000 0.502 68 P HA -0.050 nan 4.420 nan 0.000 0.269 68 P C -0.258 176.782 177.300 -0.434 0.000 1.209 68 P CA -0.550 62.079 63.100 -0.785 0.000 0.776 68 P CB 0.657 32.065 31.700 -0.488 0.000 0.876 69 C N 3.851 122.853 119.300 -0.497 0.000 2.676 69 C HA 0.102 4.560 4.460 -0.004 0.000 0.416 69 C C 1.810 176.687 174.990 -0.188 0.000 1.299 69 C CA -0.045 58.812 59.018 -0.269 0.000 2.048 69 C CB -1.015 26.571 27.740 -0.256 0.000 2.713 69 C HN 0.544 nan 8.230 nan 0.000 0.624 70 K N 2.588 122.919 120.400 -0.116 0.000 2.458 70 K HA 0.091 4.409 4.320 -0.004 0.000 0.194 70 K C 1.582 178.142 176.600 -0.067 0.000 1.024 70 K CA 0.505 56.742 56.287 -0.082 0.000 1.108 70 K CB 0.223 32.691 32.500 -0.053 0.000 0.846 70 K HN 0.663 nan 8.250 nan 0.000 0.518 71 R N -0.689 119.766 120.500 -0.074 0.000 2.310 71 R HA 0.072 4.410 4.340 -0.004 0.000 0.199 71 R C 1.932 178.200 176.300 -0.053 0.000 0.891 71 R CA 0.666 56.736 56.100 -0.050 0.000 1.060 71 R CB 0.320 30.600 30.300 -0.033 0.000 1.188 71 R HN 0.260 nan 8.270 nan 0.000 0.607 72 C N -1.026 118.226 119.300 -0.079 0.000 3.183 72 C HA 0.392 4.849 4.460 -0.004 0.000 0.285 72 C C 1.007 175.938 174.990 -0.100 0.000 1.313 72 C CA 0.163 59.136 59.018 -0.074 0.000 1.711 72 C CB -0.011 27.694 27.740 -0.059 0.000 2.135 72 C HN 0.510 nan 8.230 nan 0.000 0.651 73 Q N 1.094 120.817 119.800 -0.129 0.000 2.439 73 Q HA -0.174 4.163 4.340 -0.004 0.000 0.361 73 Q C -1.154 174.767 176.000 -0.133 0.000 1.408 73 Q CA 1.483 57.205 55.803 -0.135 0.000 1.052 73 Q CB -2.648 26.030 28.738 -0.100 0.000 1.233 73 Q HN 0.802 nan 8.270 nan 0.000 0.347 74 P HA -0.034 nan 4.420 nan 0.000 0.245 74 P C 0.219 177.518 177.300 -0.001 0.000 1.212 74 P CA 1.050 64.075 63.100 -0.125 0.000 0.774 74 P CB 0.280 31.835 31.700 -0.241 0.000 0.999 75 D N -0.807 119.572 120.400 -0.034 0.000 2.346 75 D HA 0.047 4.685 4.640 -0.004 0.000 0.206 75 D C 0.881 177.202 176.300 0.036 0.000 1.001 75 D CA 0.504 54.550 54.000 0.078 0.000 0.871 75 D CB -0.818 40.026 40.800 0.074 0.000 0.943 75 D HN 0.065 nan 8.370 nan 0.000 0.518 76 K N 0.765 121.158 120.400 -0.012 0.000 2.110 76 K HA 0.795 5.113 4.320 -0.004 0.000 0.263 76 K C 0.350 176.938 176.600 -0.020 0.000 0.975 76 K CA -0.319 55.950 56.287 -0.029 0.000 0.895 76 K CB 0.885 33.342 32.500 -0.072 0.000 1.060 76 K HN 0.300 nan 8.250 nan 0.000 0.448 77 A N 0.636 123.446 122.820 -0.016 0.000 2.346 77 A HA 0.483 4.801 4.320 -0.004 0.000 0.255 77 A C 0.984 178.557 177.584 -0.018 0.000 1.113 77 A CA 0.316 52.350 52.037 -0.005 0.000 0.798 77 A CB -0.642 nan 19.000 nan 0.000 1.073 77 A HN 1.711 nan 8.150 nan 0.000 0.502 78 N N 0.514 119.210 118.700 -0.007 0.000 2.411 78 N HA 0.282 5.020 4.740 -0.004 0.000 0.265 78 N C -1.341 174.166 175.510 -0.005 0.000 1.266 78 N CA -0.169 52.875 53.050 -0.010 0.000 0.889 78 N CB -0.784 nan 38.487 nan 0.000 1.069 78 N HN 0.526 nan 8.380 nan 0.000 0.476 79 P HA -0.186 nan 4.420 nan 0.000 0.218 79 P C 2.279 179.606 177.300 0.044 0.000 1.146 79 P CA 1.959 65.060 63.100 0.001 0.000 0.813 79 P CB 0.105 31.788 31.700 -0.027 0.000 0.778 80 R N 0.379 120.889 120.500 0.017 0.000 2.293 80 R HA -0.356 3.982 4.340 -0.004 0.000 0.228 80 R C 2.308 178.619 176.300 0.019 0.000 1.105 80 R CA 2.860 58.966 56.100 0.010 0.000 0.860 80 R CB -2.382 nan 30.300 nan 0.000 0.923 80 R HN 0.262 nan 8.270 nan 0.000 0.414 81 Q N -0.860 118.955 119.800 0.026 0.000 2.061 81 Q HA -0.177 4.161 4.340 -0.004 0.000 0.204 81 Q C 2.192 178.210 176.000 0.030 0.000 0.984 81 Q CA 2.577 58.391 55.803 0.019 0.000 0.846 81 Q CB -0.700 28.051 28.738 0.022 0.000 0.902 81 Q HN 0.892 nan 8.270 nan 0.000 0.421 82 H N -0.666 118.387 119.070 -0.027 0.000 2.289 82 H HA -0.239 4.315 4.556 -0.004 0.000 0.294 82 H C 2.000 177.309 175.328 -0.031 0.000 1.095 82 H CA 2.979 59.011 56.048 -0.026 0.000 1.256 82 H CB 0.118 29.865 29.762 -0.025 0.000 1.359 82 H HN 0.329 nan 8.280 nan 0.000 0.487 83 R N 1.307 121.850 120.500 0.072 0.000 2.091 83 R HA -0.074 4.264 4.340 -0.004 0.000 0.238 83 R C 2.939 179.196 176.300 -0.072 0.000 1.136 83 R CA 1.406 57.506 56.100 -0.001 0.000 0.959 83 R CB -1.445 28.866 30.300 0.017 0.000 0.856 83 R HN 0.450 nan 8.270 nan 0.000 0.437 84 L N 0.580 121.766 121.223 -0.063 0.000 2.042 84 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 84 L C 2.128 178.935 176.870 -0.104 0.000 1.076 84 L CA 1.600 56.389 54.840 -0.085 0.000 0.749 84 L CB -0.474 41.547 42.059 -0.063 0.000 0.893 84 L HN 0.372 nan 8.230 nan 0.000 0.432 85 D N -0.153 120.180 120.400 -0.112 0.000 2.144 85 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 85 D C 2.209 178.441 176.300 -0.113 0.000 0.984 85 D CA 0.903 54.830 54.000 -0.122 0.000 0.834 85 D CB -0.071 40.636 40.800 -0.155 0.000 0.955 85 D HN 0.159 nan 8.370 nan 0.000 0.465 86 K N 0.637 120.951 120.400 -0.144 0.000 2.009 86 K HA -0.098 4.220 4.320 -0.004 0.000 0.210 86 K C 2.155 178.721 176.600 -0.057 0.000 1.049 86 K CA 0.474 56.707 56.287 -0.091 0.000 0.929 86 K CB -0.592 31.849 32.500 -0.098 0.000 0.714 86 K HN 0.196 nan 8.250 nan 0.000 0.440 87 I N 1.595 122.102 120.570 -0.105 0.000 2.099 87 I HA -0.250 3.917 4.170 -0.004 0.000 0.239 87 I C 2.283 178.280 176.117 -0.200 0.000 1.066 87 I CA 1.526 62.720 61.300 -0.177 0.000 1.324 87 I CB -1.900 35.912 38.000 -0.312 0.000 1.037 87 I HN 0.168 nan 8.210 nan 0.000 0.401 88 T N -0.233 114.217 114.554 -0.173 0.000 2.624 88 T HA -0.332 4.016 4.350 -0.004 0.000 0.266 88 T C 1.929 176.612 174.700 -0.028 0.000 1.050 88 T CA 2.233 64.259 62.100 -0.123 0.000 1.163 88 T CB -0.759 68.064 68.868 -0.076 0.000 0.861 88 T HN 0.512 nan 8.240 nan 0.000 0.443 89 H N 0.267 119.271 119.070 -0.111 0.000 2.353 89 H HA -0.029 4.525 4.556 -0.004 0.000 0.300 89 H C 2.425 177.707 175.328 -0.076 0.000 1.090 89 H CA 0.958 56.957 56.048 -0.081 0.000 1.327 89 H CB -0.120 29.596 29.762 -0.077 0.000 1.383 89 H HN 0.398 nan 8.280 nan 0.000 0.508 90 A N 0.215 123.001 122.820 -0.057 0.000 1.933 90 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 90 A C 2.709 180.238 177.584 -0.092 0.000 1.175 90 A CA 1.316 53.289 52.037 -0.106 0.000 0.628 90 A CB -1.113 17.894 19.000 0.011 0.000 0.814 90 A HN 0.636 nan 8.150 nan 0.000 0.444 91 C N -1.316 117.878 119.300 -0.177 0.000 2.429 91 C HA -0.068 4.390 4.460 -0.004 0.000 0.277 91 C C 2.841 177.867 174.990 0.060 0.000 1.262 91 C CA 1.325 60.145 59.018 -0.329 0.000 1.733 91 C CB -1.250 26.171 27.740 -0.531 0.000 2.010 91 C HN 0.616 nan 8.230 nan 0.000 0.483 92 R N 0.629 121.157 120.500 0.048 0.000 2.092 92 R HA 0.017 4.354 4.340 -0.004 0.000 0.231 92 R C 1.960 178.250 176.300 -0.016 0.000 1.119 92 R CA 1.134 57.270 56.100 0.060 0.000 0.970 92 R CB -0.544 29.811 30.300 0.092 0.000 0.864 92 R HN 0.527 nan 8.270 nan 0.000 0.440 93 L N -0.152 121.045 121.223 -0.045 0.000 2.275 93 L HA -0.087 4.251 4.340 -0.004 0.000 0.215 93 L C 1.619 178.418 176.870 -0.118 0.000 1.119 93 L CA 0.774 55.554 54.840 -0.100 0.000 0.790 93 L CB -0.203 41.754 42.059 -0.172 0.000 0.919 93 L HN 0.180 nan 8.230 nan 0.000 0.443 94 L N -0.523 120.655 121.223 -0.074 0.000 2.558 94 L HA -0.010 4.328 4.340 -0.004 0.000 0.225 94 L C 0.837 177.582 176.870 -0.208 0.000 1.128 94 L CA 0.172 54.989 54.840 -0.038 0.000 0.868 94 L CB -0.075 42.079 42.059 0.159 0.000 1.006 94 L HN 0.233 nan 8.230 nan 0.000 0.454 95 E N 2.487 122.420 120.200 -0.445 0.000 2.346 95 E HA 0.059 4.407 4.350 -0.004 0.000 0.317 95 E C -0.374 175.239 176.600 -1.645 0.000 1.404 95 E CA -0.065 55.506 56.400 -1.382 0.000 1.534 95 E CB -0.190 28.923 29.700 -0.978 0.000 1.309 95 E HN 0.486 nan 8.360 nan 0.000 0.499 96 Q N -0.730 118.347 119.800 -1.204 0.000 2.426 96 Q HA 0.264 4.602 4.340 -0.004 0.000 0.278 96 Q C 0.067 176.020 176.000 -0.079 0.000 1.007 96 Q CA -0.874 54.581 55.803 -0.580 0.000 0.850 96 Q CB 1.089 29.672 28.738 -0.259 0.000 1.427 96 Q HN -0.204 nan 8.270 nan 0.000 0.391 97 E N 1.089 121.421 120.200 0.221 0.000 2.051 97 E HA -0.075 4.273 4.350 -0.004 0.000 0.192 97 E C 0.438 177.108 176.600 0.117 0.000 0.991 97 E CA 1.915 58.466 56.400 0.252 0.000 0.799 97 E CB -0.288 29.538 29.700 0.210 0.000 0.748 97 E HN 0.869 nan 8.360 nan 0.000 0.449 98 T N 2.026 116.618 114.554 0.062 0.000 2.829 98 T HA 0.104 4.452 4.350 -0.004 0.000 0.293 98 T C -2.359 172.351 174.700 0.017 0.000 0.970 98 T CA -1.468 60.652 62.100 0.033 0.000 1.168 98 T CB 0.737 69.614 68.868 0.015 0.000 0.911 98 T HN -0.120 nan 8.240 nan 0.000 0.535 99 P HA 0.177 nan 4.420 nan 0.000 0.268 99 P C -0.662 176.633 177.300 -0.009 0.000 1.204 99 P CA -0.351 62.757 63.100 0.013 0.000 0.768 99 P CB 0.633 32.344 31.700 0.018 0.000 0.842 100 V N 3.471 123.372 119.914 -0.022 0.000 2.384 100 V HA 0.275 4.393 4.120 -0.004 0.000 0.287 100 V C 0.998 177.066 176.094 -0.044 0.000 1.020 100 V CA -0.539 61.736 62.300 -0.041 0.000 0.850 100 V CB 1.234 33.018 31.823 -0.065 0.000 0.987 100 V HN 0.672 nan 8.190 nan 0.000 0.436 101 T N 2.194 116.724 114.554 -0.038 0.000 2.899 101 T HA 0.312 4.660 4.350 -0.004 0.000 0.295 101 T C 1.265 175.935 174.700 -0.049 0.000 1.033 101 T CA -0.494 61.584 62.100 -0.036 0.000 1.084 101 T CB 1.101 69.954 68.868 -0.025 0.000 0.979 101 T HN 0.450 nan 8.240 nan 0.000 0.532 102 L N 0.544 121.741 121.223 -0.045 0.000 2.081 102 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 102 L C 2.707 179.554 176.870 -0.038 0.000 1.080 102 L CA 2.169 56.981 54.840 -0.047 0.000 0.754 102 L CB -0.502 41.549 42.059 -0.013 0.000 0.893 102 L HN 1.004 nan 8.230 nan 0.000 0.433 103 E N -0.394 119.789 120.200 -0.028 0.000 2.047 103 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 103 E C 2.111 178.694 176.600 -0.028 0.000 0.987 103 E CA 1.166 57.554 56.400 -0.021 0.000 0.799 103 E CB -0.011 29.679 29.700 -0.016 0.000 0.752 103 E HN 0.549 nan 8.360 nan 0.000 0.449 104 A N 1.027 123.826 122.820 -0.035 0.000 1.933 104 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 104 A C 2.116 179.664 177.584 -0.059 0.000 1.175 104 A CA 1.198 53.211 52.037 -0.041 0.000 0.628 104 A CB -0.610 18.366 19.000 -0.041 0.000 0.814 104 A HN 0.374 nan 8.150 nan 0.000 0.444 105 L N -0.220 120.958 121.223 -0.075 0.000 2.005 105 L HA -0.038 4.300 4.340 -0.004 0.000 0.207 105 L C 2.752 179.570 176.870 -0.087 0.000 1.072 105 L CA 2.191 56.968 54.840 -0.105 0.000 0.744 105 L CB -0.947 41.033 42.059 -0.131 0.000 0.895 105 L HN 0.348 nan 8.230 nan 0.000 0.433 106 A N -0.304 122.484 122.820 -0.054 0.000 1.892 106 A HA -0.289 4.029 4.320 -0.004 0.000 0.218 106 A C 2.188 179.761 177.584 -0.018 0.000 1.188 106 A CA 2.651 54.674 52.037 -0.024 0.000 0.631 106 A CB -1.785 17.216 19.000 0.002 0.000 0.822 106 A HN 0.595 nan 8.150 nan 0.000 0.447 107 D N -0.759 119.628 120.400 -0.022 0.000 2.106 107 D HA -0.256 4.382 4.640 -0.004 0.000 0.191 107 D C 2.074 178.360 176.300 -0.024 0.000 0.997 107 D CA 1.751 55.742 54.000 -0.014 0.000 0.834 107 D CB -0.729 40.061 40.800 -0.016 0.000 0.956 107 D HN 0.740 nan 8.370 nan 0.000 0.448 108 Q N -0.321 119.446 119.800 -0.055 0.000 2.061 108 Q HA -0.086 4.252 4.340 -0.004 0.000 0.204 108 Q C 2.796 178.745 176.000 -0.085 0.000 0.984 108 Q CA 2.153 57.905 55.803 -0.084 0.000 0.846 108 Q CB -0.306 28.340 28.738 -0.154 0.000 0.902 108 Q HN 0.753 nan 8.270 nan 0.000 0.421 109 V N -2.676 117.178 119.914 -0.099 0.000 3.573 109 V HA 0.370 4.488 4.120 -0.004 0.000 0.270 109 V C 0.775 176.872 176.094 0.005 0.000 1.221 109 V CA 0.195 62.464 62.300 -0.052 0.000 1.163 109 V CB -1.238 30.544 31.823 -0.067 0.000 0.847 109 V HN 0.360 nan 8.190 nan 0.000 0.468 113 P HA -0.125 nan 4.420 nan 0.000 0.218 113 P C 1.326 178.673 177.300 0.078 0.000 1.146 113 P CA 1.126 64.262 63.100 0.061 0.000 0.820 113 P CB -0.193 31.528 31.700 0.036 0.000 0.778 114 F N 0.599 120.515 119.950 -0.058 0.000 2.113 114 F HA -0.198 4.327 4.527 -0.004 0.000 0.297 114 F C 2.464 178.233 175.800 -0.051 0.000 1.103 114 F CA 1.686 59.623 58.000 -0.105 0.000 1.248 114 F CB -0.771 38.090 39.000 -0.231 0.000 0.999 114 F HN -0.068 nan 8.300 nan 0.000 0.475 115 H N -0.511 118.431 119.070 -0.213 0.000 2.357 115 H HA -0.151 4.403 4.556 -0.004 0.000 0.301 115 H C 1.984 177.204 175.328 -0.179 0.000 1.082 115 H CA 1.468 57.344 56.048 -0.287 0.000 1.342 115 H CB -0.290 29.449 29.762 -0.039 0.000 1.389 115 H HN 0.330 nan 8.280 nan 0.000 0.511 116 L N 0.371 121.626 121.223 0.053 0.000 1.989 116 L HA -0.234 4.104 4.340 -0.004 0.000 0.211 116 L C 2.265 179.150 176.870 0.026 0.000 1.071 116 L CA 1.988 56.852 54.840 0.040 0.000 0.749 116 L CB -1.124 40.952 42.059 0.029 0.000 0.890 116 L HN 0.405 nan 8.230 nan 0.000 0.431 117 H N 0.136 119.150 119.070 -0.092 0.000 2.352 117 H HA -0.194 4.360 4.556 -0.004 0.000 0.299 117 H C 2.430 177.713 175.328 -0.076 0.000 1.097 117 H CA 2.109 58.104 56.048 -0.089 0.000 1.311 117 H CB 0.087 29.791 29.762 -0.096 0.000 1.377 117 H HN 0.374 nan 8.280 nan 0.000 0.504 118 R N 0.381 120.829 120.500 -0.087 0.000 2.075 118 R HA -0.122 4.216 4.340 -0.004 0.000 0.232 118 R C 2.497 178.751 176.300 -0.076 0.000 1.126 118 R CA 1.370 57.391 56.100 -0.133 0.000 0.963 118 R CB -0.381 29.695 30.300 -0.374 0.000 0.858 118 R HN 0.322 nan 8.270 nan 0.000 0.435 119 L N 0.439 121.627 121.223 -0.059 0.000 2.056 119 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 119 L C 2.084 178.933 176.870 -0.035 0.000 1.078 119 L CA 1.566 56.383 54.840 -0.038 0.000 0.749 119 L CB -0.780 41.263 42.059 -0.026 0.000 0.901 119 L HN 0.133 nan 8.230 nan 0.000 0.433 120 F N 0.761 120.607 119.950 -0.172 0.000 2.069 120 F HA -0.275 4.249 4.527 -0.004 0.000 0.298 120 F C 2.611 178.302 175.800 -0.181 0.000 1.113 120 F CA 2.343 60.219 58.000 -0.207 0.000 1.214 120 F CB -0.260 38.588 39.000 -0.253 0.000 0.978 120 F HN 0.069 nan 8.300 nan 0.000 0.474 121 K N -0.203 120.248 120.400 0.084 0.000 2.280 121 K HA -0.100 4.217 4.320 -0.004 0.000 0.202 121 K C 1.999 178.591 176.600 -0.013 0.000 1.047 121 K CA 0.918 57.224 56.287 0.033 0.000 0.942 121 K CB -0.225 32.256 32.500 -0.031 0.000 0.739 121 K HN 0.348 nan 8.250 nan 0.000 0.457 122 A N -0.107 122.689 122.820 -0.040 0.000 1.930 122 A HA -0.042 4.276 4.320 -0.004 0.000 0.215 122 A C 1.965 179.503 177.584 -0.076 0.000 1.176 122 A CA 1.551 53.562 52.037 -0.044 0.000 0.632 122 A CB -0.331 18.645 19.000 -0.039 0.000 0.819 122 A HN 0.325 nan 8.150 nan 0.000 0.445 123 T N -0.582 113.888 114.554 -0.141 0.000 2.901 123 T HA -0.055 4.293 4.350 -0.004 0.000 0.252 123 T C 2.206 176.783 174.700 -0.206 0.000 1.035 123 T CA 1.821 63.811 62.100 -0.183 0.000 1.142 123 T CB -0.487 68.226 68.868 -0.259 0.000 0.869 123 T HN 0.708 nan 8.240 nan 0.000 0.442 124 T N -0.727 113.637 114.554 -0.316 0.000 2.894 124 T HA 0.469 4.816 4.350 -0.004 0.000 0.258 124 T C 1.238 175.931 174.700 -0.012 0.000 1.043 124 T CA 0.811 62.780 62.100 -0.217 0.000 1.141 124 T CB -0.407 68.190 68.868 -0.453 0.000 0.873 124 T HN 0.748 nan 8.240 nan 0.000 0.449 128 P HA -0.128 nan 4.420 nan 0.000 0.216 128 P C 1.578 178.731 177.300 -0.245 0.000 1.153 128 P CA 1.393 63.877 63.100 -1.026 0.000 0.858 128 P CB 0.088 31.200 31.700 -0.982 0.000 0.789 129 K N 0.472 120.803 120.400 -0.114 0.000 2.009 129 K HA -0.151 4.167 4.320 -0.004 0.000 0.210 129 K C 1.953 178.604 176.600 0.085 0.000 1.049 129 K CA 2.161 58.452 56.287 0.008 0.000 0.929 129 K CB -1.412 31.106 32.500 0.030 0.000 0.714 129 K HN -0.030 nan 8.250 nan 0.000 0.440 130 A N 0.839 123.724 122.820 0.109 0.000 1.883 130 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 130 A C 2.257 179.971 177.584 0.216 0.000 1.186 130 A CA 1.735 53.860 52.037 0.145 0.000 0.624 130 A CB -1.329 17.760 19.000 0.149 0.000 0.822 130 A HN 0.723 nan 8.150 nan 0.000 0.444 131 W N 0.752 122.122 121.300 0.117 0.000 2.338 131 W HA -0.260 4.398 4.660 -0.004 0.000 0.304 131 W C 2.159 178.780 176.519 0.171 0.000 1.212 131 W CA 2.271 59.730 57.345 0.190 0.000 1.264 131 W CB -0.476 29.200 29.460 0.359 0.000 1.142 131 W HN 0.623 nan 8.180 nan 0.000 0.512 132 Q N 0.267 120.286 119.800 0.365 0.000 2.119 132 Q HA -0.236 4.102 4.340 -0.004 0.000 0.201 132 Q C 2.358 178.497 176.000 0.231 0.000 0.972 132 Q CA 1.983 57.949 55.803 0.272 0.000 0.847 132 Q CB -0.357 28.481 28.738 0.168 0.000 0.903 132 Q HN 0.399 nan 8.270 nan 0.000 0.433 133 Q N -0.285 119.608 119.800 0.155 0.000 2.079 133 Q HA -0.115 4.223 4.340 -0.004 0.000 0.200 133 Q C 2.127 178.165 176.000 0.063 0.000 0.974 133 Q CA 1.199 57.066 55.803 0.106 0.000 0.840 133 Q CB -0.150 28.632 28.738 0.073 0.000 0.898 133 Q HN 0.490 nan 8.270 nan 0.000 0.430 134 A N 0.542 123.379 122.820 0.028 0.000 1.902 134 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 134 A C 1.746 179.277 177.584 -0.089 0.000 1.181 134 A CA 1.240 53.240 52.037 -0.062 0.000 0.623 134 A CB -1.061 17.860 19.000 -0.133 0.000 0.818 134 A HN 0.637 nan 8.150 nan 0.000 0.443 135 W N 0.794 121.947 121.300 -0.244 0.000 2.335 135 W HA -0.219 4.439 4.660 -0.004 0.000 0.311 135 W C 2.359 178.818 176.519 -0.100 0.000 1.213 135 W CA 2.182 59.405 57.345 -0.203 0.000 1.274 135 W CB -0.222 29.140 29.460 -0.164 0.000 1.148 135 W HN 0.256 nan 8.180 nan 0.000 0.498 136 R N 0.192 120.723 120.500 0.052 0.000 2.080 136 R HA -0.178 4.160 4.340 -0.004 0.000 0.236 136 R C 2.520 178.667 176.300 -0.255 0.000 1.137 136 R CA 1.884 57.898 56.100 -0.145 0.000 0.943 136 R CB -1.233 29.120 30.300 0.090 0.000 0.846 136 R HN 0.270 nan 8.270 nan 0.000 0.431 137 A N 1.163 123.894 122.820 -0.147 0.000 1.863 137 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 137 A C 1.903 179.368 177.584 -0.199 0.000 1.233 137 A CA 2.306 54.261 52.037 -0.138 0.000 0.655 137 A CB -1.162 17.780 19.000 -0.097 0.000 0.839 137 A HN 0.478 nan 8.150 nan 0.000 0.454 138 R N 0.000 120.354 120.500 -0.244 0.000 2.786 138 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 138 R CA 0.000 55.948 56.100 -0.253 0.000 0.921 138 R CB 0.000 30.173 30.300 -0.212 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535