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 2q81_1_D DATA FIRST_RESID 2 DATA SEQUENCE DFPQHSQHVL EQLNQQRQLG LLCDCTFVVD GVHFKAHKAV LAACSEYFKM DATA SEQUENCE LFVDQKDVVH LDISNAAGLG QVLEFMYTAK LSLSPENVDD VLAVATFLQM DATA SEQUENCE QDIITACHAL KSLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.389 176.300 0.148 0.000 2.045 2 D CA 0.000 54.055 54.000 0.092 0.000 0.868 2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 3 F N 2.855 122.828 119.950 0.039 0.000 2.154 3 F HA -0.011 4.516 4.527 -0.001 0.000 0.301 3 F C -1.281 174.570 175.800 0.085 0.000 1.087 3 F CA 1.754 59.797 58.000 0.073 0.000 1.274 3 F CB -1.012 38.011 39.000 0.038 0.000 1.009 3 F HN 0.094 nan 8.300 nan 0.000 0.485 4 P HA -0.226 nan 4.420 nan 0.000 0.214 4 P C 1.374 178.619 177.300 -0.093 0.000 1.163 4 P CA 2.337 65.399 63.100 -0.064 0.000 0.889 4 P CB -0.168 31.547 31.700 0.025 0.000 0.790 5 Q N -1.762 118.026 119.800 -0.021 0.000 2.020 5 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 5 Q C 2.305 178.297 176.000 -0.012 0.000 0.982 5 Q CA 1.710 57.508 55.803 -0.008 0.000 0.838 5 Q CB -1.051 27.699 28.738 0.021 0.000 0.899 5 Q HN 0.382 nan 8.270 nan 0.000 0.423 6 H N 0.436 119.451 119.070 -0.092 0.000 2.319 6 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 6 H C 2.055 177.298 175.328 -0.141 0.000 1.092 6 H CA 1.926 57.922 56.048 -0.086 0.000 1.302 6 H CB -0.118 29.613 29.762 -0.051 0.000 1.373 6 H HN 0.103 nan 8.280 nan 0.000 0.497 7 S N -0.048 115.441 115.700 -0.351 0.000 2.359 7 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 7 S C 2.062 176.496 174.600 -0.278 0.000 1.035 7 S CA 1.659 59.587 58.200 -0.454 0.000 1.018 7 S CB -0.230 62.562 63.200 -0.678 0.000 0.876 7 S HN 0.573 nan 8.310 nan 0.000 0.448 8 Q N -0.149 119.534 119.800 -0.194 0.000 2.061 8 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 8 Q C 2.193 178.129 176.000 -0.105 0.000 0.984 8 Q CA 1.575 57.303 55.803 -0.124 0.000 0.846 8 Q CB -0.337 28.356 28.738 -0.075 0.000 0.902 8 Q HN 0.654 nan 8.270 nan 0.000 0.421 9 H N 0.121 119.080 119.070 -0.185 0.000 2.352 9 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 9 H C 1.924 177.136 175.328 -0.193 0.000 1.097 9 H CA 1.600 57.546 56.048 -0.170 0.000 1.311 9 H CB 0.147 29.806 29.762 -0.172 0.000 1.377 9 H HN 0.094 nan 8.280 nan 0.000 0.504 10 V N 1.219 120.987 119.914 -0.243 0.000 2.295 10 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 10 V C 2.888 178.850 176.094 -0.220 0.000 1.049 10 V CA 1.481 63.630 62.300 -0.251 0.000 1.024 10 V CB -0.718 30.959 31.823 -0.243 0.000 0.648 10 V HN 0.259 nan 8.190 nan 0.000 0.447 11 L N 0.221 121.332 121.223 -0.188 0.000 2.093 11 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 11 L C 2.392 179.207 176.870 -0.091 0.000 1.085 11 L CA 1.827 56.588 54.840 -0.131 0.000 0.755 11 L CB -0.808 41.168 42.059 -0.138 0.000 0.904 11 L HN 0.399 nan 8.230 nan 0.000 0.435 12 E N -1.150 118.967 120.200 -0.138 0.000 2.085 12 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 12 E C 2.106 178.623 176.600 -0.138 0.000 0.994 12 E CA 1.314 57.639 56.400 -0.125 0.000 0.801 12 E CB -0.136 29.476 29.700 -0.147 0.000 0.743 12 E HN 0.528 nan 8.360 nan 0.000 0.453 13 Q N 0.359 120.023 119.800 -0.228 0.000 2.084 13 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 13 Q C 2.431 178.383 176.000 -0.080 0.000 0.978 13 Q CA 0.995 56.684 55.803 -0.189 0.000 0.844 13 Q CB -0.234 28.340 28.738 -0.272 0.000 0.898 13 Q HN 0.379 nan 8.270 nan 0.000 0.426 14 L N 0.810 121.997 121.223 -0.060 0.000 2.083 14 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 14 L C 2.221 179.185 176.870 0.156 0.000 1.083 14 L CA 1.099 55.957 54.840 0.029 0.000 0.752 14 L CB -0.463 41.578 42.059 -0.029 0.000 0.899 14 L HN 0.235 nan 8.230 nan 0.000 0.433 15 N N -0.095 118.672 118.700 0.111 0.000 2.120 15 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 15 N C 1.906 177.358 175.510 -0.096 0.000 1.024 15 N CA 1.366 54.399 53.050 -0.028 0.000 0.852 15 N CB 0.034 38.541 38.487 0.033 0.000 1.003 15 N HN 0.298 nan 8.380 nan 0.000 0.424 16 Q N -0.207 119.561 119.800 -0.054 0.000 2.084 16 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 16 Q C 2.059 178.033 176.000 -0.043 0.000 0.978 16 Q CA 1.262 57.032 55.803 -0.054 0.000 0.844 16 Q CB -0.159 28.549 28.738 -0.050 0.000 0.898 16 Q HN 0.594 nan 8.270 nan 0.000 0.426 17 Q N 0.426 120.226 119.800 -0.001 0.000 2.061 17 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 17 Q C 2.081 178.063 176.000 -0.031 0.000 0.984 17 Q CA 1.889 57.715 55.803 0.038 0.000 0.846 17 Q CB -0.194 28.652 28.738 0.180 0.000 0.902 17 Q HN 0.319 nan 8.270 nan 0.000 0.421 18 R N 0.391 120.837 120.500 -0.091 0.000 2.115 18 R HA -0.105 4.234 4.340 -0.001 0.000 0.226 18 R C 1.803 177.984 176.300 -0.198 0.000 1.100 18 R CA 1.385 57.338 56.100 -0.245 0.000 0.980 18 R CB -0.355 29.642 30.300 -0.505 0.000 0.875 18 R HN 0.229 nan 8.270 nan 0.000 0.445 19 Q N 0.556 120.255 119.800 -0.168 0.000 2.167 19 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 19 Q C 1.845 177.792 176.000 -0.089 0.000 0.970 19 Q CA 1.261 56.991 55.803 -0.123 0.000 0.855 19 Q CB -0.005 28.672 28.738 -0.100 0.000 0.911 19 Q HN 0.394 nan 8.270 nan 0.000 0.438 20 L N -0.945 120.236 121.223 -0.070 0.000 2.509 20 L HA 0.156 4.496 4.340 -0.001 0.000 0.222 20 L C 0.989 177.837 176.870 -0.035 0.000 1.123 20 L CA 0.245 55.059 54.840 -0.044 0.000 0.856 20 L CB -0.007 42.034 42.059 -0.030 0.000 0.985 20 L HN 0.356 nan 8.230 nan 0.000 0.456 21 G N 1.402 110.169 108.800 -0.054 0.000 2.273 21 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.280 21 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.280 21 G C -0.071 174.807 174.900 -0.038 0.000 1.047 21 G CA -0.000 45.074 45.100 -0.043 0.000 0.869 21 G HN 0.243 nan 8.290 nan 0.000 0.502 22 L N -0.429 120.772 121.223 -0.036 0.000 2.309 22 L HA 0.591 4.931 4.340 -0.001 0.000 0.282 22 L C 1.583 178.457 176.870 0.008 0.000 1.036 22 L CA -1.093 53.743 54.840 -0.006 0.000 0.806 22 L CB 1.456 43.522 42.059 0.012 0.000 1.220 22 L HN 0.221 nan 8.230 nan 0.000 0.429 23 L N 0.960 122.195 121.223 0.020 0.000 4.001 23 L HA -0.260 4.080 4.340 -0.001 0.000 0.413 23 L C -0.206 176.673 176.870 0.015 0.000 1.185 23 L CA -0.080 54.797 54.840 0.062 0.000 0.963 23 L CB -2.066 40.074 42.059 0.134 0.000 1.976 23 L HN 0.657 nan 8.230 nan 0.000 0.939 24 C N 1.066 120.288 119.300 -0.131 0.000 2.401 24 C HA 0.426 4.886 4.460 -0.001 0.000 0.365 24 C C 1.353 176.279 174.990 -0.106 0.000 1.250 24 C CA 0.238 59.092 59.018 -0.273 0.000 2.131 24 C CB 1.119 28.674 27.740 -0.307 0.000 2.445 24 C HN 0.551 nan 8.230 nan 0.000 0.550 25 D N -0.550 119.802 120.400 -0.080 0.000 2.513 25 D HA 0.146 4.786 4.640 -0.001 0.000 0.222 25 D C -0.291 175.966 176.300 -0.070 0.000 1.210 25 D CA -0.037 53.942 54.000 -0.036 0.000 0.825 25 D CB -0.276 40.536 40.800 0.021 0.000 1.037 25 D HN 0.383 nan 8.370 nan 0.000 0.506 26 C N 0.633 119.864 119.300 -0.115 0.000 2.397 26 C HA 0.716 5.175 4.460 -0.001 0.000 0.325 26 C C -0.384 174.478 174.990 -0.213 0.000 1.201 26 C CA -0.457 58.435 59.018 -0.210 0.000 1.377 26 C CB 1.152 28.729 27.740 -0.272 0.000 2.038 26 C HN 0.169 nan 8.230 nan 0.000 0.457 27 T N 3.566 117.977 114.554 -0.239 0.000 2.809 27 T HA 0.560 4.909 4.350 -0.001 0.000 0.284 27 T C -0.763 173.843 174.700 -0.157 0.000 0.992 27 T CA -0.127 61.920 62.100 -0.087 0.000 0.957 27 T CB 0.471 69.346 68.868 0.012 0.000 0.942 27 T HN 0.344 nan 8.240 nan 0.000 0.439 28 F N 1.921 121.996 119.950 0.209 0.000 2.420 28 F HA 0.588 5.115 4.527 -0.001 0.000 0.342 28 F C 0.135 176.092 175.800 0.261 0.000 1.113 28 F CA -1.016 57.125 58.000 0.236 0.000 1.059 28 F CB 1.292 40.413 39.000 0.202 0.000 1.128 28 F HN 0.172 nan 8.300 nan 0.000 0.475 29 V N 4.412 124.553 119.914 0.378 0.000 2.409 29 V HA 0.682 4.801 4.120 -0.001 0.000 0.291 29 V C -0.871 175.375 176.094 0.252 0.000 1.020 29 V CA -0.773 61.694 62.300 0.278 0.000 0.848 29 V CB 1.773 33.695 31.823 0.165 0.000 0.990 29 V HN 0.589 nan 8.190 nan 0.000 0.430 30 V N 3.865 123.920 119.914 0.236 0.000 2.789 30 V HA 0.502 4.622 4.120 -0.001 0.000 0.300 30 V C -0.674 175.505 176.094 0.141 0.000 1.184 30 V CA -0.400 62.006 62.300 0.177 0.000 0.930 30 V CB 1.841 33.764 31.823 0.167 0.000 1.041 30 V HN 0.920 nan 8.190 nan 0.000 0.430 31 D N 4.689 125.141 120.400 0.088 0.000 2.723 31 D HA -0.150 4.490 4.640 -0.001 0.000 0.236 31 D C 1.084 177.416 176.300 0.053 0.000 1.138 31 D CA 2.216 56.254 54.000 0.062 0.000 0.676 31 D CB -1.249 39.588 40.800 0.062 0.000 1.069 31 D HN 2.009 nan 8.370 nan 0.000 0.430 32 G N -1.858 106.974 108.800 0.054 0.000 2.198 32 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.260 32 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.260 32 G C 0.210 175.129 174.900 0.032 0.000 1.025 32 G CA 0.419 45.541 45.100 0.038 0.000 0.769 32 G HN 0.704 nan 8.290 nan 0.000 0.507 33 V N 1.511 121.453 119.914 0.047 0.000 2.971 33 V HA 0.729 4.849 4.120 -0.001 0.000 0.309 33 V C -0.051 176.051 176.094 0.014 0.000 1.130 33 V CA -0.693 61.592 62.300 -0.024 0.000 0.964 33 V CB 2.209 33.975 31.823 -0.095 0.000 1.029 33 V HN 0.652 nan 8.190 nan 0.000 0.427 34 H N 2.560 121.496 119.070 -0.224 0.000 2.622 34 H HA 0.703 5.259 4.556 -0.001 0.000 0.363 34 H C -2.268 172.865 175.328 -0.326 0.000 1.151 34 H CA -1.103 54.876 56.048 -0.115 0.000 1.184 34 H CB 1.948 31.692 29.762 -0.030 0.000 1.643 34 H HN 0.402 nan 8.280 nan 0.000 0.531 35 F N 1.253 121.203 119.950 -0.000 0.000 2.565 35 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 35 F C 0.081 175.948 175.800 0.111 0.000 1.091 35 F CA -0.876 57.103 58.000 -0.035 0.000 0.915 35 F CB 2.401 41.436 39.000 0.058 0.000 1.208 35 F HN 0.309 nan 8.300 nan 0.000 0.453 36 K N 1.904 122.405 120.400 0.168 0.000 2.208 36 K HA 0.954 5.274 4.320 -0.001 0.000 0.247 36 K C -0.917 175.714 176.600 0.052 0.000 0.953 36 K CA -0.985 55.360 56.287 0.097 0.000 0.837 36 K CB 2.500 34.997 32.500 -0.004 0.000 1.131 36 K HN 0.752 nan 8.250 nan 0.000 0.431 37 A N 1.313 124.134 122.820 0.001 0.000 2.581 37 A HA 0.520 4.840 4.320 -0.001 0.000 0.290 37 A C -1.840 175.685 177.584 -0.097 0.000 1.119 37 A CA -0.841 51.220 52.037 0.040 0.000 0.670 37 A CB 0.798 19.956 19.000 0.264 0.000 1.280 37 A HN 0.794 nan 8.150 nan 0.000 0.425 38 H N 1.007 120.184 119.070 0.178 0.000 2.519 38 H HA 0.395 4.951 4.556 -0.001 0.000 0.316 38 H C 0.856 176.185 175.328 0.001 0.000 1.065 38 H CA -0.470 55.630 56.048 0.088 0.000 1.264 38 H CB 1.558 31.393 29.762 0.121 0.000 1.413 38 H HN 0.677 nan 8.280 nan 0.000 0.465 39 K N 2.310 122.756 120.400 0.077 0.000 2.074 39 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 39 K C 2.003 178.665 176.600 0.105 0.000 1.048 39 K CA 1.474 57.791 56.287 0.050 0.000 0.926 39 K CB -0.045 32.582 32.500 0.212 0.000 0.713 39 K HN 0.679 nan 8.250 nan 0.000 0.444 40 A N 0.834 123.726 122.820 0.121 0.000 1.972 40 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 40 A C 2.322 179.926 177.584 0.034 0.000 1.169 40 A CA 1.282 53.372 52.037 0.088 0.000 0.635 40 A CB -0.415 18.628 19.000 0.071 0.000 0.810 40 A HN 0.078 nan 8.150 nan 0.000 0.446 41 V N 0.176 120.092 119.914 0.003 0.000 2.323 41 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 41 V C 2.538 178.563 176.094 -0.115 0.000 1.041 41 V CA 1.760 63.989 62.300 -0.118 0.000 1.025 41 V CB -0.775 30.895 31.823 -0.255 0.000 0.656 41 V HN 0.572 nan 8.190 nan 0.000 0.451 42 L N 0.498 121.671 121.223 -0.085 0.000 2.042 42 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 42 L C 2.702 179.623 176.870 0.086 0.000 1.076 42 L CA 1.685 56.485 54.840 -0.066 0.000 0.749 42 L CB -0.928 40.936 42.059 -0.325 0.000 0.893 42 L HN 0.377 nan 8.230 nan 0.000 0.432 43 A N 0.071 122.975 122.820 0.138 0.000 2.131 43 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 43 A C 2.517 180.165 177.584 0.107 0.000 1.158 43 A CA 1.478 53.625 52.037 0.183 0.000 0.665 43 A CB -0.525 18.583 19.000 0.180 0.000 0.795 43 A HN 0.428 nan 8.150 nan 0.000 0.460 44 A N -1.766 121.086 122.820 0.053 0.000 1.972 44 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 44 A C 1.999 179.614 177.584 0.052 0.000 1.169 44 A CA 1.815 53.869 52.037 0.030 0.000 0.635 44 A CB -0.658 18.327 19.000 -0.025 0.000 0.810 44 A HN 0.607 nan 8.150 nan 0.000 0.446 45 C N -1.993 117.351 119.300 0.072 0.000 3.545 45 C HA 0.386 4.846 4.460 -0.001 0.000 0.368 45 C C 1.208 176.277 174.990 0.131 0.000 1.400 45 C CA 0.150 59.231 59.018 0.105 0.000 1.848 45 C CB -0.417 27.405 27.740 0.137 0.000 2.576 45 C HN 0.459 nan 8.230 nan 0.000 0.683 46 S N 1.149 116.953 115.700 0.172 0.000 2.422 46 S HA 0.228 4.698 4.470 -0.001 0.000 0.308 46 S C 0.980 175.715 174.600 0.225 0.000 1.097 46 S CA -0.176 58.165 58.200 0.235 0.000 1.099 46 S CB 0.422 63.860 63.200 0.397 0.000 0.976 46 S HN 0.332 nan 8.310 nan 0.000 0.471 47 E N 3.535 123.828 120.200 0.155 0.000 2.160 47 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 47 E C 1.108 177.762 176.600 0.090 0.000 0.991 47 E CA 1.208 57.668 56.400 0.101 0.000 0.810 47 E CB -0.338 29.395 29.700 0.056 0.000 0.742 47 E HN 0.940 nan 8.360 nan 0.000 0.466 48 Y N 0.251 120.539 120.300 -0.021 0.000 2.128 48 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 48 Y C 1.908 177.688 175.900 -0.201 0.000 1.154 48 Y CA 1.678 59.680 58.100 -0.162 0.000 1.149 48 Y CB -0.336 38.004 38.460 -0.200 0.000 0.976 48 Y HN -0.081 nan 8.280 nan 0.000 0.505 49 F N 0.036 120.152 119.950 0.276 0.000 2.710 49 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 49 F C 2.126 177.997 175.800 0.119 0.000 1.137 49 F CA 0.797 58.949 58.000 0.255 0.000 1.444 49 F CB -0.196 39.009 39.000 0.342 0.000 1.111 49 F HN -0.084 nan 8.300 nan 0.000 0.580 50 K N -0.632 119.881 120.400 0.187 0.000 2.155 50 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 50 K C 1.699 178.293 176.600 -0.010 0.000 1.052 50 K CA 0.965 57.306 56.287 0.089 0.000 0.948 50 K CB 0.066 32.604 32.500 0.064 0.000 0.728 50 K HN 0.179 nan 8.250 nan 0.000 0.448 51 M N -0.161 119.368 119.600 -0.119 0.000 2.571 51 M HA 0.195 4.675 4.480 -0.001 0.000 0.259 51 M C 0.465 176.565 176.300 -0.333 0.000 1.205 51 M CA 0.454 55.638 55.300 -0.194 0.000 1.138 51 M CB 0.172 32.649 32.600 -0.206 0.000 1.329 51 M HN -0.069 nan 8.290 nan 0.000 0.503 52 L N -0.139 120.744 121.223 -0.567 0.000 2.334 52 L HA 0.423 4.763 4.340 -0.001 0.000 0.272 52 L C 0.065 176.494 176.870 -0.735 0.000 1.020 52 L CA -0.651 53.597 54.840 -0.988 0.000 0.812 52 L CB 1.053 41.973 42.059 -1.898 0.000 1.264 52 L HN 0.288 nan 8.230 nan 0.000 0.439 53 F N -0.797 119.088 119.950 -0.108 0.000 2.953 53 F HA -0.284 4.243 4.527 -0.000 0.000 0.292 53 F C 1.299 177.108 175.800 0.016 0.000 0.747 53 F CA 0.011 57.996 58.000 -0.025 0.000 1.222 53 F CB -1.990 37.026 39.000 0.026 0.000 1.457 53 F HN 0.247 nan 8.300 nan 0.000 0.383 54 V N 1.131 121.093 119.914 0.080 0.000 2.287 54 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 54 V C 2.149 178.293 176.094 0.084 0.000 1.053 54 V CA 2.581 64.927 62.300 0.077 0.000 1.027 54 V CB -0.334 31.498 31.823 0.016 0.000 0.646 54 V HN 0.580 nan 8.190 nan 0.000 0.447 55 D N -1.455 118.985 120.400 0.067 0.000 2.325 55 D HA -0.002 4.637 4.640 -0.001 0.000 0.225 55 D C 0.619 176.963 176.300 0.073 0.000 1.096 55 D CA 0.003 54.039 54.000 0.059 0.000 0.844 55 D CB -0.123 40.699 40.800 0.037 0.000 0.925 55 D HN 0.319 nan 8.370 nan 0.000 0.513 56 Q N 0.875 120.739 119.800 0.107 0.000 2.290 56 Q HA 0.187 4.527 4.340 -0.001 0.000 0.259 56 Q C 0.869 176.922 176.000 0.090 0.000 0.941 56 Q CA -0.325 55.539 55.803 0.101 0.000 0.912 56 Q CB 2.673 31.497 28.738 0.143 0.000 1.244 56 Q HN 0.153 nan 8.270 nan 0.000 0.441 57 K N 1.972 122.408 120.400 0.060 0.000 2.002 57 K HA -0.080 4.240 4.320 -0.001 0.000 0.209 57 K C -0.223 176.400 176.600 0.039 0.000 1.048 57 K CA 1.305 57.622 56.287 0.050 0.000 0.930 57 K CB 0.461 32.983 32.500 0.035 0.000 0.714 57 K HN 0.548 nan 8.250 nan 0.000 0.438 58 D N 0.036 120.446 120.400 0.016 0.000 2.342 58 D HA 0.283 4.923 4.640 -0.001 0.000 0.243 58 D C -1.277 174.983 176.300 -0.067 0.000 1.019 58 D CA -0.468 53.520 54.000 -0.021 0.000 0.864 58 D CB 2.512 43.298 40.800 -0.024 0.000 1.315 58 D HN -0.149 nan 8.370 nan 0.000 0.468 59 V N 1.532 121.368 119.914 -0.130 0.000 2.588 59 V HA 0.319 4.439 4.120 -0.001 0.000 0.304 59 V C -0.270 175.706 176.094 -0.196 0.000 1.042 59 V CA -0.777 61.375 62.300 -0.247 0.000 0.877 59 V CB 2.279 33.803 31.823 -0.498 0.000 0.996 59 V HN 0.297 nan 8.190 nan 0.000 0.425 60 V N 4.482 124.306 119.914 -0.151 0.000 2.326 60 V HA 0.415 4.535 4.120 -0.001 0.000 0.281 60 V C -0.483 175.578 176.094 -0.055 0.000 1.015 60 V CA -0.547 61.698 62.300 -0.091 0.000 0.823 60 V CB 1.163 32.955 31.823 -0.051 0.000 1.009 60 V HN 0.854 nan 8.190 nan 0.000 0.436 61 H N 5.958 124.954 119.070 -0.123 0.000 2.551 61 H HA 0.476 5.032 4.556 -0.001 0.000 0.321 61 H C -0.089 175.316 175.328 0.127 0.000 1.028 61 H CA -0.464 55.589 56.048 0.007 0.000 1.215 61 H CB 1.805 31.561 29.762 -0.009 0.000 1.414 61 H HN 0.590 nan 8.280 nan 0.000 0.480 62 L N 3.347 124.670 121.223 0.167 0.000 2.728 62 L HA 0.162 4.502 4.340 -0.001 0.000 0.238 62 L C 0.517 177.499 176.870 0.188 0.000 1.143 62 L CA 0.092 55.041 54.840 0.181 0.000 0.937 62 L CB 0.496 42.602 42.059 0.078 0.000 1.225 62 L HN 0.366 nan 8.230 nan 0.000 0.507 63 D N 0.082 120.649 120.400 0.279 0.000 2.398 63 D HA 0.171 4.811 4.640 -0.001 0.000 0.210 63 D C 0.789 177.089 176.300 0.000 0.000 1.094 63 D CA 0.062 54.142 54.000 0.132 0.000 0.839 63 D CB 0.773 41.629 40.800 0.093 0.000 0.963 63 D HN 0.000 nan 8.370 nan 0.000 0.506 64 I N 1.975 122.601 120.570 0.094 0.000 2.710 64 I HA -0.079 4.091 4.170 -0.001 0.000 0.286 64 I C 2.037 178.066 176.117 -0.147 0.000 1.181 64 I CA 0.344 61.544 61.300 -0.166 0.000 1.430 64 I CB 0.860 38.779 38.000 -0.135 0.000 1.367 64 I HN -0.096 nan 8.210 nan 0.000 0.577 65 S N 5.560 121.128 115.700 -0.219 0.000 2.345 65 S HA -0.070 4.399 4.470 -0.001 0.000 0.220 65 S C 0.613 175.164 174.600 -0.081 0.000 1.031 65 S CA 0.508 58.625 58.200 -0.138 0.000 0.996 65 S CB -0.253 62.861 63.200 -0.143 0.000 0.882 65 S HN 0.842 nan 8.310 nan 0.000 0.445 66 N N 0.037 118.679 118.700 -0.095 0.000 2.264 66 N HA 0.534 5.274 4.740 -0.001 0.000 0.288 66 N C 0.323 175.790 175.510 -0.073 0.000 1.094 66 N CA -0.141 52.873 53.050 -0.059 0.000 0.817 66 N CB 1.816 40.271 38.487 -0.054 0.000 1.604 66 N HN 0.137 nan 8.380 nan 0.000 0.473 67 A N 1.841 124.664 122.820 0.006 0.000 1.929 67 A HA 0.127 4.447 4.320 -0.001 0.000 0.216 67 A C 2.094 179.679 177.584 0.001 0.000 1.176 67 A CA 1.831 53.921 52.037 0.087 0.000 0.628 67 A CB -0.864 18.281 19.000 0.242 0.000 0.816 67 A HN 0.869 nan 8.150 nan 0.000 0.444 68 A N -0.352 122.466 122.820 -0.004 0.000 1.873 68 A HA 0.154 4.474 4.320 -0.001 0.000 0.215 68 A C 2.405 179.938 177.584 -0.084 0.000 1.186 68 A CA 1.852 53.879 52.037 -0.017 0.000 0.616 68 A CB -1.373 17.621 19.000 -0.010 0.000 0.823 68 A HN 0.687 nan 8.150 nan 0.000 0.442 69 G N -0.284 108.449 108.800 -0.112 0.000 2.418 69 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.217 69 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.217 69 G C 1.502 176.272 174.900 -0.218 0.000 1.158 69 G CA 1.211 46.227 45.100 -0.140 0.000 0.771 69 G HN 0.462 nan 8.290 nan 0.000 0.545 70 L N 1.560 122.582 121.223 -0.334 0.000 1.994 70 L HA 0.157 4.497 4.340 -0.001 0.000 0.208 70 L C 2.862 179.355 176.870 -0.628 0.000 1.071 70 L CA 2.437 56.942 54.840 -0.559 0.000 0.745 70 L CB -1.120 40.459 42.059 -0.801 0.000 0.892 70 L HN 0.173 nan 8.230 nan 0.000 0.431 71 G N -1.259 107.144 108.800 -0.661 0.000 2.513 71 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.219 71 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.219 71 G C 1.462 176.288 174.900 -0.124 0.000 1.160 71 G CA 1.052 45.961 45.100 -0.318 0.000 0.767 71 G HN 0.585 nan 8.290 nan 0.000 0.571 72 Q N -0.440 119.300 119.800 -0.100 0.000 2.084 72 Q HA -0.034 4.305 4.340 -0.001 0.000 0.202 72 Q C 2.890 178.890 176.000 -0.001 0.000 0.978 72 Q CA 1.255 57.037 55.803 -0.034 0.000 0.844 72 Q CB -0.255 28.456 28.738 -0.045 0.000 0.898 72 Q HN 0.399 nan 8.270 nan 0.000 0.426 73 V N 1.158 121.036 119.914 -0.061 0.000 2.358 73 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 73 V C 2.186 178.319 176.094 0.066 0.000 1.047 73 V CA 1.475 63.773 62.300 -0.003 0.000 1.035 73 V CB -0.413 31.358 31.823 -0.087 0.000 0.658 73 V HN 0.341 nan 8.190 nan 0.000 0.452 74 L N -0.368 120.837 121.223 -0.031 0.000 2.046 74 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 74 L C 2.621 179.607 176.870 0.193 0.000 1.077 74 L CA 1.665 56.550 54.840 0.075 0.000 0.747 74 L CB -0.534 41.511 42.059 -0.023 0.000 0.896 74 L HN 0.357 nan 8.230 nan 0.000 0.432 75 E N 0.335 120.605 120.200 0.117 0.000 2.085 75 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 75 E C 1.931 178.618 176.600 0.144 0.000 0.994 75 E CA 1.468 57.944 56.400 0.126 0.000 0.801 75 E CB -0.306 29.444 29.700 0.084 0.000 0.743 75 E HN 0.355 nan 8.360 nan 0.000 0.453 76 F N 0.257 120.220 119.950 0.022 0.000 2.075 76 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 76 F C 1.941 177.737 175.800 -0.007 0.000 1.113 76 F CA 1.589 59.590 58.000 0.002 0.000 1.218 76 F CB -0.364 38.623 39.000 -0.021 0.000 0.984 76 F HN 0.033 nan 8.300 nan 0.000 0.472 77 M N -0.555 118.920 119.600 -0.209 0.000 2.108 77 M HA -0.272 4.208 4.480 -0.001 0.000 0.257 77 M C 2.035 178.041 176.300 -0.490 0.000 1.071 77 M CA 1.820 56.870 55.300 -0.417 0.000 1.093 77 M CB -1.741 30.694 32.600 -0.276 0.000 1.345 77 M HN 0.335 nan 8.290 nan 0.000 0.403 78 Y N -0.818 119.375 120.300 -0.178 0.000 2.497 78 Y HA 0.021 4.571 4.550 -0.001 0.000 0.265 78 Y C 2.194 178.011 175.900 -0.138 0.000 1.111 78 Y CA 1.227 59.249 58.100 -0.130 0.000 1.288 78 Y CB 0.050 38.476 38.460 -0.057 0.000 1.082 78 Y HN 0.431 nan 8.280 nan 0.000 0.536 79 T N -5.318 109.223 114.554 -0.021 0.000 3.041 79 T HA 0.535 4.885 4.350 -0.001 0.000 0.276 79 T C 1.309 175.959 174.700 -0.084 0.000 0.948 79 T CA 0.267 62.348 62.100 -0.032 0.000 0.885 79 T CB 0.248 69.126 68.868 0.016 0.000 1.175 79 T HN 0.179 nan 8.240 nan 0.000 0.529 80 A N 1.084 123.775 122.820 -0.216 0.000 2.979 80 A HA -0.147 4.172 4.320 -0.001 0.000 0.260 80 A C 0.239 177.892 177.584 0.115 0.000 1.282 80 A CA 1.015 52.918 52.037 -0.222 0.000 0.971 80 A CB -2.161 16.756 19.000 -0.138 0.000 1.124 80 A HN 0.505 nan 8.150 nan 0.000 0.826 81 K N -0.584 119.901 120.400 0.141 0.000 2.211 81 K HA 0.719 5.039 4.320 -0.001 0.000 0.275 81 K C -0.717 176.024 176.600 0.235 0.000 1.024 81 K CA -0.434 55.951 56.287 0.163 0.000 0.887 81 K CB 1.574 34.125 32.500 0.084 0.000 1.084 81 K HN 0.695 nan 8.250 nan 0.000 0.463 82 L N 0.946 122.268 121.223 0.165 0.000 2.562 82 L HA 0.283 4.622 4.340 -0.001 0.000 0.266 82 L C -1.248 175.625 176.870 0.005 0.000 0.949 82 L CA -0.008 54.868 54.840 0.060 0.000 0.879 82 L CB 2.306 44.322 42.059 -0.071 0.000 1.278 82 L HN 0.471 nan 8.230 nan 0.000 0.404 83 S N 5.272 120.968 115.700 -0.007 0.000 2.449 83 S HA 0.764 5.234 4.470 -0.001 0.000 0.310 83 S C -0.810 173.768 174.600 -0.037 0.000 1.096 83 S CA -0.469 57.721 58.200 -0.018 0.000 1.095 83 S CB 1.067 64.263 63.200 -0.006 0.000 1.007 83 S HN 0.510 nan 8.310 nan 0.000 0.474 84 L N 3.427 124.624 121.223 -0.044 0.000 2.333 84 L HA 0.659 4.998 4.340 -0.001 0.000 0.280 84 L C 0.110 176.958 176.870 -0.038 0.000 1.004 84 L CA -0.380 54.429 54.840 -0.052 0.000 0.820 84 L CB 1.695 43.712 42.059 -0.070 0.000 1.247 84 L HN 0.737 nan 8.230 nan 0.000 0.416 85 S N 1.897 117.576 115.700 -0.035 0.000 2.697 85 S HA 0.596 5.066 4.470 -0.001 0.000 0.289 85 S C -2.376 172.207 174.600 -0.029 0.000 1.149 85 S CA -1.215 56.969 58.200 -0.027 0.000 0.850 85 S CB 1.985 65.173 63.200 -0.020 0.000 1.151 85 S HN 0.385 nan 8.310 nan 0.000 0.491 86 P HA -0.025 nan 4.420 nan 0.000 0.225 86 P C 0.826 178.112 177.300 -0.023 0.000 1.148 86 P CA 0.984 64.071 63.100 -0.022 0.000 0.779 86 P CB 0.043 31.734 31.700 -0.016 0.000 0.780 87 E N 0.809 120.996 120.200 -0.021 0.000 2.028 87 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 87 E C 1.460 178.044 176.600 -0.026 0.000 0.988 87 E CA 1.532 57.920 56.400 -0.020 0.000 0.799 87 E CB -0.305 29.385 29.700 -0.016 0.000 0.755 87 E HN 0.393 nan 8.360 nan 0.000 0.447 88 N N 0.054 118.735 118.700 -0.031 0.000 2.205 88 N HA -0.048 4.692 4.740 -0.001 0.000 0.201 88 N C 1.399 176.877 175.510 -0.054 0.000 1.128 88 N CA 0.080 53.106 53.050 -0.040 0.000 0.867 88 N CB 0.152 38.616 38.487 -0.038 0.000 0.996 88 N HN -0.010 nan 8.380 nan 0.000 0.503 89 V N 0.907 120.787 119.914 -0.055 0.000 2.490 89 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 89 V C 1.200 177.243 176.094 -0.084 0.000 1.061 89 V CA 2.060 64.316 62.300 -0.073 0.000 1.064 89 V CB -0.361 31.421 31.823 -0.069 0.000 0.670 89 V HN 0.157 nan 8.190 nan 0.000 0.461 90 D N -0.134 120.226 120.400 -0.066 0.000 2.117 90 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 90 D C 1.889 178.148 176.300 -0.068 0.000 0.982 90 D CA 1.520 55.482 54.000 -0.065 0.000 0.828 90 D CB -0.345 40.428 40.800 -0.045 0.000 0.967 90 D HN 0.496 nan 8.370 nan 0.000 0.464 91 D N 0.608 120.970 120.400 -0.064 0.000 2.092 91 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 91 D C 2.381 178.629 176.300 -0.088 0.000 0.994 91 D CA 0.677 54.635 54.000 -0.070 0.000 0.828 91 D CB -0.398 40.365 40.800 -0.062 0.000 0.963 91 D HN 0.061 nan 8.370 nan 0.000 0.450 92 V N 1.317 121.175 119.914 -0.092 0.000 2.255 92 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 92 V C 2.560 178.589 176.094 -0.108 0.000 1.051 92 V CA 1.258 63.495 62.300 -0.106 0.000 1.018 92 V CB -0.570 31.188 31.823 -0.109 0.000 0.641 92 V HN 0.113 nan 8.190 nan 0.000 0.445 93 L N 0.949 122.101 121.223 -0.118 0.000 2.012 93 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 93 L C 2.500 179.319 176.870 -0.085 0.000 1.073 93 L CA 2.383 57.141 54.840 -0.135 0.000 0.748 93 L CB -1.125 40.813 42.059 -0.201 0.000 0.891 93 L HN 0.235 nan 8.230 nan 0.000 0.431 94 A N -1.034 121.744 122.820 -0.070 0.000 1.903 94 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 94 A C 2.256 179.827 177.584 -0.022 0.000 1.191 94 A CA 2.660 54.672 52.037 -0.041 0.000 0.638 94 A CB -1.262 17.703 19.000 -0.058 0.000 0.823 94 A HN 0.354 nan 8.150 nan 0.000 0.451 95 V N -0.576 119.303 119.914 -0.058 0.000 2.379 95 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 95 V C 3.027 179.120 176.094 -0.002 0.000 1.044 95 V CA 1.717 63.986 62.300 -0.052 0.000 1.036 95 V CB -1.272 30.469 31.823 -0.137 0.000 0.664 95 V HN 0.630 nan 8.190 nan 0.000 0.453 96 A N 0.014 122.816 122.820 -0.030 0.000 1.940 96 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 96 A C 2.388 179.982 177.584 0.017 0.000 1.176 96 A CA 2.546 54.574 52.037 -0.016 0.000 0.631 96 A CB -0.945 18.022 19.000 -0.054 0.000 0.814 96 A HN 0.508 nan 8.150 nan 0.000 0.446 97 T N -0.867 113.703 114.554 0.028 0.000 2.674 97 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 97 T C 1.638 176.387 174.700 0.081 0.000 1.039 97 T CA 1.604 63.740 62.100 0.060 0.000 1.150 97 T CB -0.428 68.480 68.868 0.067 0.000 0.864 97 T HN 0.479 nan 8.240 nan 0.000 0.427 98 F N 1.383 121.298 119.950 -0.057 0.000 2.126 98 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 98 F C 1.598 177.293 175.800 -0.175 0.000 1.096 98 F CA 0.951 58.893 58.000 -0.097 0.000 1.255 98 F CB -0.276 38.643 39.000 -0.135 0.000 0.997 98 F HN 0.018 nan 8.300 nan 0.000 0.479 99 L N 0.807 121.962 121.223 -0.113 0.000 2.599 99 L HA 0.077 4.417 4.340 -0.001 0.000 0.230 99 L C 0.598 177.494 176.870 0.043 0.000 1.141 99 L CA 0.713 55.470 54.840 -0.137 0.000 0.877 99 L CB -1.612 40.476 42.059 0.048 0.000 1.009 99 L HN 0.301 nan 8.230 nan 0.000 0.447 100 Q N -0.362 119.452 119.800 0.022 0.000 2.452 100 Q HA -0.239 4.101 4.340 -0.001 0.000 0.318 100 Q C -0.152 175.892 176.000 0.074 0.000 1.386 100 Q CA 0.576 56.411 55.803 0.054 0.000 0.872 100 Q CB -1.588 27.186 28.738 0.061 0.000 1.151 100 Q HN 0.442 nan 8.270 nan 0.000 0.417 101 M N 0.754 120.391 119.600 0.062 0.000 2.495 101 M HA 0.105 4.585 4.480 -0.001 0.000 0.346 101 M C 1.078 177.399 176.300 0.035 0.000 1.251 101 M CA -0.069 55.269 55.300 0.062 0.000 1.249 101 M CB 0.680 33.317 32.600 0.061 0.000 1.229 101 M HN 0.185 nan 8.290 nan 0.000 0.450 102 Q N 0.517 120.343 119.800 0.043 0.000 2.096 102 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 102 Q C 0.857 176.871 176.000 0.023 0.000 0.982 102 Q CA 1.364 57.188 55.803 0.036 0.000 0.850 102 Q CB 0.018 28.778 28.738 0.037 0.000 0.901 102 Q HN 0.642 nan 8.270 nan 0.000 0.422 103 D N 0.865 121.274 120.400 0.015 0.000 2.117 103 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 103 D C 1.935 178.203 176.300 -0.054 0.000 0.987 103 D CA 0.994 54.990 54.000 -0.007 0.000 0.829 103 D CB -0.122 40.682 40.800 0.006 0.000 0.961 103 D HN 0.272 nan 8.370 nan 0.000 0.460 104 I N 0.709 121.226 120.570 -0.089 0.000 2.315 104 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 104 I C 2.401 178.458 176.117 -0.100 0.000 1.117 104 I CA 0.552 61.762 61.300 -0.151 0.000 1.404 104 I CB -0.167 37.718 38.000 -0.192 0.000 1.071 104 I HN -0.053 nan 8.210 nan 0.000 0.419 105 I N 0.930 121.471 120.570 -0.048 0.000 2.127 105 I HA -0.318 3.852 4.170 -0.001 0.000 0.241 105 I C 2.629 178.772 176.117 0.043 0.000 1.075 105 I CA 2.219 63.507 61.300 -0.020 0.000 1.334 105 I CB -0.736 37.301 38.000 0.061 0.000 1.040 105 I HN 0.359 nan 8.210 nan 0.000 0.405 106 T N -0.710 113.885 114.554 0.068 0.000 2.995 106 T HA 0.073 4.422 4.350 -0.001 0.000 0.269 106 T C 1.888 176.612 174.700 0.040 0.000 1.091 106 T CA 0.760 62.917 62.100 0.095 0.000 1.128 106 T CB -0.282 68.622 68.868 0.060 0.000 0.891 106 T HN 0.381 nan 8.240 nan 0.000 0.492 107 A N 0.600 123.408 122.820 -0.019 0.000 1.929 107 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 107 A C 2.619 180.169 177.584 -0.058 0.000 1.176 107 A CA 0.980 52.989 52.037 -0.047 0.000 0.628 107 A CB -1.266 17.679 19.000 -0.091 0.000 0.816 107 A HN 0.641 nan 8.150 nan 0.000 0.444 108 C N -1.455 117.787 119.300 -0.096 0.000 2.466 108 C HA -0.028 4.432 4.460 -0.001 0.000 0.278 108 C C 2.539 177.451 174.990 -0.130 0.000 1.288 108 C CA 1.115 60.047 59.018 -0.143 0.000 1.722 108 C CB -1.588 26.017 27.740 -0.224 0.000 2.017 108 C HN 0.761 nan 8.230 nan 0.000 0.488 109 H N 0.680 119.733 119.070 -0.029 0.000 2.387 109 H HA -0.062 4.494 4.556 0.000 0.000 0.299 109 H C 2.357 177.673 175.328 -0.019 0.000 1.090 109 H CA 1.655 57.691 56.048 -0.020 0.000 1.332 109 H CB -0.128 29.625 29.762 -0.016 0.000 1.386 109 H HN 0.484 nan 8.280 nan 0.000 0.516 110 A N 0.478 123.353 122.820 0.091 0.000 1.940 110 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 110 A C 2.195 179.791 177.584 0.020 0.000 1.176 110 A CA 1.483 53.546 52.037 0.043 0.000 0.631 110 A CB -0.553 18.460 19.000 0.021 0.000 0.814 110 A HN 0.357 nan 8.150 nan 0.000 0.446 111 L N -0.744 120.480 121.223 0.003 0.000 2.179 111 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 111 L C 1.742 178.609 176.870 -0.004 0.000 1.096 111 L CA 1.434 56.269 54.840 -0.010 0.000 0.779 111 L CB -0.184 41.858 42.059 -0.029 0.000 0.922 111 L HN 0.168 nan 8.230 nan 0.000 0.443 112 K N -0.653 119.748 120.400 0.003 0.000 2.591 112 K HA 0.122 4.441 4.320 -0.001 0.000 0.197 112 K C 0.535 177.148 176.600 0.022 0.000 1.026 112 K CA 0.356 56.649 56.287 0.008 0.000 1.127 112 K CB -0.029 32.477 32.500 0.010 0.000 0.871 112 K HN 0.283 nan 8.250 nan 0.000 0.507 113 S N 0.633 116.345 115.700 0.020 0.000 2.754 113 S HA 0.229 4.698 4.470 -0.001 0.000 0.247 113 S C 0.002 174.608 174.600 0.010 0.000 1.031 113 S CA -0.455 57.756 58.200 0.019 0.000 1.014 113 S CB 0.247 63.461 63.200 0.023 0.000 0.918 113 S HN 0.138 nan 8.310 nan 0.000 0.519 114 L N 2.173 123.400 121.223 0.006 0.000 2.272 114 L HA 0.767 5.107 4.340 -0.001 0.000 0.284 114 L C 0.331 177.202 176.870 0.002 0.000 1.045 114 L CA -0.544 54.298 54.840 0.003 0.000 0.842 114 L CB 0.645 42.704 42.059 0.000 0.000 1.224 114 L HN 0.164 nan 8.230 nan 0.000 0.430 115 A N 0.000 122.821 122.820 0.002 0.000 2.254 115 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 115 A CA 0.000 52.038 52.037 0.001 0.000 0.836 115 A CB 0.000 19.001 19.000 0.001 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486