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 1hw7_1_A DATA FIRST_RESID 6 DATA SEQUENCE HDQLHRYLFE NFAVRGELVT VSETLQQILE NHDYPQPVKN VLAELLVATS DATA SEQUENCE LLTATLKFDG DITVQLQGDG PMNLAVINGN NNQQMRGVAR VQGEIPENAD DATA SEQUENCE LKTLVGNGYV VITITPSEGE RYQGVVGLEG DTLAACLEDY FMRSEQLPTR DATA SEQUENCE LFIRTGDVDG KPAAGGMLLQ VMPAQNAQQD DFDHLATLTE TIKTEELLTL DATA SEQUENCE PANEVLWRLY HEEEVTVYDP QDVEFKCTC 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.346 175.328 0.030 0.000 0.993 6 H CA 0.000 56.072 56.048 0.040 0.000 1.023 6 H CB 0.000 29.799 29.762 0.062 0.000 1.292 7 D N 1.933 122.419 120.400 0.143 0.000 2.927 7 D HA -0.180 4.458 4.640 -0.003 0.000 0.236 7 D C -0.402 175.929 176.300 0.050 0.000 1.163 7 D CA 1.024 55.070 54.000 0.076 0.000 0.801 7 D CB -0.577 40.249 40.800 0.043 0.000 0.975 7 D HN 0.577 nan 8.370 nan 0.000 0.413 8 Q N -0.383 119.433 119.800 0.026 0.000 2.462 8 Q HA 0.698 5.037 4.340 -0.003 0.000 0.285 8 Q C -0.770 175.116 176.000 -0.189 0.000 1.035 8 Q CA -0.839 54.900 55.803 -0.107 0.000 0.799 8 Q CB 3.001 31.635 28.738 -0.173 0.000 1.452 8 Q HN 0.338 nan 8.270 nan 0.000 0.404 9 L N 1.394 122.452 121.223 -0.275 0.000 2.362 9 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 9 L C -1.426 175.267 176.870 -0.295 0.000 0.998 9 L CA -0.499 54.237 54.840 -0.173 0.000 0.820 9 L CB 1.293 43.315 42.059 -0.061 0.000 1.270 9 L HN 0.658 nan 8.230 nan 0.000 0.415 10 H N 4.649 123.772 119.070 0.089 0.000 2.466 10 H HA 0.484 5.038 4.556 -0.003 0.000 0.338 10 H C -0.836 174.581 175.328 0.149 0.000 1.091 10 H CA -0.776 55.347 56.048 0.124 0.000 1.207 10 H CB 1.820 31.672 29.762 0.150 0.000 1.466 10 H HN 0.522 nan 8.280 nan 0.000 0.493 11 R N 2.280 122.894 120.500 0.191 0.000 2.532 11 R HA 0.417 4.755 4.340 -0.003 0.000 0.295 11 R C -1.036 175.330 176.300 0.109 0.000 0.968 11 R CA -0.737 55.374 56.100 0.019 0.000 0.916 11 R CB 1.444 31.731 30.300 -0.022 0.000 1.124 11 R HN 0.594 nan 8.270 nan 0.000 0.463 12 Y N -0.317 119.965 120.300 -0.029 0.000 2.609 12 Y HA 0.614 5.162 4.550 -0.003 0.000 0.336 12 Y C -1.616 174.211 175.900 -0.121 0.000 1.129 12 Y CA -1.555 56.480 58.100 -0.108 0.000 1.040 12 Y CB 1.186 39.531 38.460 -0.192 0.000 1.310 12 Y HN 0.380 nan 8.280 nan 0.000 0.460 13 L N 2.291 123.488 121.223 -0.044 0.000 2.376 13 L HA 0.631 4.969 4.340 -0.003 0.000 0.275 13 L C -1.905 174.905 176.870 -0.100 0.000 0.987 13 L CA -0.810 54.006 54.840 -0.039 0.000 0.828 13 L CB 0.934 42.989 42.059 -0.007 0.000 1.249 13 L HN 0.606 nan 8.230 nan 0.000 0.409 14 F N 4.640 124.641 119.950 0.084 0.000 2.464 14 F HA 0.262 4.787 4.527 -0.003 0.000 0.353 14 F C 1.532 177.316 175.800 -0.026 0.000 1.191 14 F CA -0.129 57.897 58.000 0.044 0.000 1.147 14 F CB 0.243 39.327 39.000 0.140 0.000 1.294 14 F HN 0.605 nan 8.300 nan 0.000 0.583 15 E N 1.419 121.638 120.200 0.032 0.000 2.147 15 E HA -0.309 4.039 4.350 -0.003 0.000 0.199 15 E C 1.761 178.340 176.600 -0.035 0.000 1.005 15 E CA 1.573 57.968 56.400 -0.008 0.000 0.810 15 E CB -0.090 29.583 29.700 -0.046 0.000 0.736 15 E HN 0.592 nan 8.360 nan 0.000 0.460 16 N N -0.745 117.865 118.700 -0.151 0.000 2.415 16 N HA 0.001 4.740 4.740 -0.003 0.000 0.176 16 N C 1.066 176.498 175.510 -0.129 0.000 1.042 16 N CA 0.380 53.286 53.050 -0.239 0.000 0.902 16 N CB 0.078 38.284 38.487 -0.468 0.000 0.986 16 N HN 0.067 nan 8.380 nan 0.000 0.447 17 F N -0.501 119.507 119.950 0.096 0.000 2.721 17 F HA 0.407 4.932 4.527 -0.003 0.000 0.301 17 F C 1.194 177.022 175.800 0.047 0.000 1.096 17 F CA -0.089 57.939 58.000 0.045 0.000 1.308 17 F CB 0.394 39.387 39.000 -0.011 0.000 1.086 17 F HN -0.038 nan 8.300 nan 0.000 0.587 18 A N 1.375 124.325 122.820 0.216 0.000 2.846 18 A HA -0.152 4.166 4.320 -0.003 0.000 0.287 18 A C -0.111 177.560 177.584 0.146 0.000 1.469 18 A CA 0.710 52.832 52.037 0.142 0.000 0.757 18 A CB -2.239 16.819 19.000 0.097 0.000 1.033 18 A HN 0.508 nan 8.150 nan 0.000 0.516 19 V N -0.669 119.380 119.914 0.226 0.000 2.656 19 V HA 0.872 4.990 4.120 -0.003 0.000 0.307 19 V C 0.044 176.309 176.094 0.285 0.000 1.051 19 V CA -0.408 62.007 62.300 0.191 0.000 0.893 19 V CB 1.709 33.597 31.823 0.108 0.000 0.999 19 V HN 1.195 nan 8.190 nan 0.000 0.426 20 R N 4.418 124.998 120.500 0.133 0.000 2.536 20 R HA 0.922 5.260 4.340 -0.003 0.000 0.279 20 R C 0.032 176.331 176.300 -0.003 0.000 1.001 20 R CA -0.200 55.926 56.100 0.044 0.000 1.027 20 R CB 1.694 31.969 30.300 -0.042 0.000 1.096 20 R HN 1.047 nan 8.270 nan 0.000 0.502 21 G N 0.437 109.057 108.800 -0.301 0.000 2.642 21 G HA2 0.528 4.486 3.960 -0.003 0.000 0.293 21 G HA3 0.528 4.486 3.960 -0.003 0.000 0.293 21 G C -1.519 172.813 174.900 -0.947 0.000 1.341 21 G CA -0.766 44.045 45.100 -0.481 0.000 0.916 21 G HN 0.609 nan 8.290 nan 0.000 0.474 22 E N -0.926 118.980 120.200 -0.491 0.000 2.390 22 E HA 0.578 4.926 4.350 -0.003 0.000 0.277 22 E C -1.614 175.081 176.600 0.158 0.000 0.939 22 E CA -0.707 55.574 56.400 -0.198 0.000 0.769 22 E CB 3.235 32.889 29.700 -0.077 0.000 1.251 22 E HN 0.403 nan 8.360 nan 0.000 0.450 23 L N 2.101 123.502 121.223 0.296 0.000 2.464 23 L HA 0.733 5.071 4.340 -0.003 0.000 0.266 23 L C -1.873 175.142 176.870 0.242 0.000 0.965 23 L CA -0.805 54.211 54.840 0.293 0.000 0.833 23 L CB 1.894 44.151 42.059 0.329 0.000 1.296 23 L HN 0.462 nan 8.230 nan 0.000 0.405 24 V N 3.101 123.117 119.914 0.170 0.000 2.925 24 V HA 0.783 4.901 4.120 -0.003 0.000 0.311 24 V C -0.749 175.414 176.094 0.115 0.000 1.104 24 V CA 0.083 62.458 62.300 0.124 0.000 0.954 24 V CB 2.743 34.610 31.823 0.073 0.000 1.022 24 V HN 0.899 nan 8.190 nan 0.000 0.427 25 T N 2.407 117.025 114.554 0.107 0.000 2.848 25 T HA 0.634 4.982 4.350 -0.003 0.000 0.285 25 T C -0.563 174.185 174.700 0.081 0.000 0.995 25 T CA -0.293 61.865 62.100 0.096 0.000 0.970 25 T CB 1.341 70.275 68.868 0.111 0.000 0.976 25 T HN 1.444 nan 8.240 nan 0.000 0.441 26 V N 0.032 119.985 119.914 0.065 0.000 2.361 26 V HA 0.528 4.646 4.120 -0.003 0.000 0.252 26 V C 0.320 176.443 176.094 0.049 0.000 0.986 26 V CA -0.476 61.855 62.300 0.052 0.000 1.033 26 V CB 0.042 31.889 31.823 0.040 0.000 1.282 26 V HN 0.831 nan 8.190 nan 0.000 0.514 27 S N 0.634 116.367 115.700 0.054 0.000 2.523 27 S HA 0.197 4.665 4.470 -0.003 0.000 0.217 27 S C 1.387 176.010 174.600 0.037 0.000 0.996 27 S CA 0.244 58.471 58.200 0.046 0.000 0.921 27 S CB 0.464 63.694 63.200 0.049 0.000 0.829 27 S HN 0.802 nan 8.310 nan 0.000 0.495 28 E N 1.120 121.339 120.200 0.031 0.000 2.190 28 E HA -0.010 4.338 4.350 -0.003 0.000 0.191 28 E C 1.461 178.078 176.600 0.028 0.000 0.978 28 E CA 0.759 57.173 56.400 0.023 0.000 0.839 28 E CB 0.147 29.853 29.700 0.010 0.000 0.787 28 E HN 0.296 nan 8.360 nan 0.000 0.473 29 T N 1.542 116.114 114.554 0.030 0.000 2.777 29 T HA -0.142 4.207 4.350 -0.003 0.000 0.266 29 T C 1.742 176.464 174.700 0.038 0.000 1.040 29 T CA 0.746 62.864 62.100 0.031 0.000 1.141 29 T CB -0.171 68.714 68.868 0.027 0.000 0.868 29 T HN 0.076 nan 8.240 nan 0.000 0.444 30 L N 1.370 122.616 121.223 0.039 0.000 2.042 30 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 30 L C 2.314 179.219 176.870 0.059 0.000 1.076 30 L CA 1.799 56.665 54.840 0.043 0.000 0.749 30 L CB -0.841 41.242 42.059 0.040 0.000 0.893 30 L HN 0.236 nan 8.230 nan 0.000 0.432 31 Q N -0.971 118.862 119.800 0.054 0.000 2.084 31 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 31 Q C 2.269 178.312 176.000 0.072 0.000 0.978 31 Q CA 1.966 57.805 55.803 0.060 0.000 0.844 31 Q CB -0.188 28.576 28.738 0.043 0.000 0.898 31 Q HN 0.639 nan 8.270 nan 0.000 0.426 32 Q N -0.110 119.727 119.800 0.062 0.000 2.224 32 Q HA -0.103 4.235 4.340 -0.003 0.000 0.203 32 Q C 1.838 177.903 176.000 0.108 0.000 0.970 32 Q CA 0.837 56.682 55.803 0.070 0.000 0.865 32 Q CB 0.083 28.852 28.738 0.051 0.000 0.922 32 Q HN 0.441 nan 8.270 nan 0.000 0.445 33 I N -0.057 120.574 120.570 0.103 0.000 2.500 33 I HA -0.205 3.964 4.170 -0.003 0.000 0.252 33 I C 1.713 177.943 176.117 0.189 0.000 1.142 33 I CA 0.812 62.179 61.300 0.112 0.000 1.451 33 I CB 0.147 38.181 38.000 0.057 0.000 1.093 33 I HN 0.191 nan 8.210 nan 0.000 0.430 34 L N -0.183 121.167 121.223 0.211 0.000 2.375 34 L HA 0.020 4.358 4.340 -0.003 0.000 0.215 34 L C 1.048 178.092 176.870 0.290 0.000 1.108 34 L CA 0.105 55.131 54.840 0.309 0.000 0.830 34 L CB -0.338 41.858 42.059 0.229 0.000 0.959 34 L HN 0.131 nan 8.230 nan 0.000 0.457 35 E N 2.324 122.646 120.200 0.203 0.000 2.729 35 E HA -0.155 4.194 4.350 -0.003 0.000 0.246 35 E C -0.293 176.280 176.600 -0.046 0.000 0.984 35 E CA 0.062 56.512 56.400 0.083 0.000 0.951 35 E CB 0.009 29.743 29.700 0.057 0.000 0.914 35 E HN 0.233 nan 8.360 nan 0.000 0.509 36 N N 4.068 122.695 118.700 -0.122 0.000 2.708 36 N HA -0.214 4.524 4.740 -0.003 0.000 0.255 36 N C -0.704 174.484 175.510 -0.537 0.000 1.046 36 N CA 0.779 53.678 53.050 -0.253 0.000 0.715 36 N CB -1.016 37.333 38.487 -0.230 0.000 0.895 36 N HN 0.630 nan 8.380 nan 0.000 0.545 37 H N -1.090 117.795 119.070 -0.307 0.000 3.876 37 H HA 0.037 4.592 4.556 -0.003 0.000 0.262 37 H C 0.065 175.055 175.328 -0.564 0.000 1.158 37 H CA 0.097 55.798 56.048 -0.578 0.000 1.170 37 H CB 0.726 29.765 29.762 -1.206 0.000 1.528 37 H HN 0.352 nan 8.280 nan 0.000 0.689 38 D N 1.026 121.280 120.400 -0.243 0.000 2.692 38 D HA -0.236 4.403 4.640 -0.003 0.000 0.233 38 D C -0.702 175.558 176.300 -0.066 0.000 1.172 38 D CA 0.439 54.367 54.000 -0.121 0.000 0.636 38 D CB -1.675 39.075 40.800 -0.084 0.000 1.028 38 D HN 0.414 nan 8.370 nan 0.000 0.419 39 Y N -0.314 120.029 120.300 0.072 0.000 2.425 39 Y HA 0.297 4.845 4.550 -0.003 0.000 0.331 39 Y C -0.997 174.920 175.900 0.028 0.000 1.157 39 Y CA -1.935 56.193 58.100 0.046 0.000 1.372 39 Y CB 0.493 38.973 38.460 0.034 0.000 1.253 39 Y HN 0.083 nan 8.280 nan 0.000 0.536 40 P HA -0.054 nan 4.420 nan 0.000 0.275 40 P C 0.165 177.524 177.300 0.098 0.000 1.270 40 P CA -0.185 62.980 63.100 0.109 0.000 0.791 40 P CB 0.883 32.629 31.700 0.076 0.000 1.089 41 Q N -0.015 119.822 119.800 0.061 0.000 2.020 41 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 41 Q C -0.534 175.482 176.000 0.027 0.000 0.982 41 Q CA 2.464 58.295 55.803 0.046 0.000 0.838 41 Q CB -2.154 26.604 28.738 0.033 0.000 0.899 41 Q HN 0.393 nan 8.270 nan 0.000 0.423 42 P HA -0.120 nan 4.420 nan 0.000 0.216 42 P C 1.563 178.848 177.300 -0.025 0.000 1.150 42 P CA 1.070 64.168 63.100 -0.003 0.000 0.843 42 P CB -0.001 31.697 31.700 -0.003 0.000 0.787 43 V N -0.176 119.722 119.914 -0.028 0.000 2.427 43 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 43 V C 2.252 178.258 176.094 -0.147 0.000 1.051 43 V CA 1.736 63.974 62.300 -0.103 0.000 1.048 43 V CB -0.945 30.815 31.823 -0.104 0.000 0.666 43 V HN 0.139 nan 8.190 nan 0.000 0.456 44 K N 0.215 120.587 120.400 -0.047 0.000 2.063 44 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 44 K C 2.091 178.671 176.600 -0.033 0.000 1.048 44 K CA 1.784 58.063 56.287 -0.014 0.000 0.928 44 K CB -0.258 32.282 32.500 0.066 0.000 0.713 44 K HN 0.438 nan 8.250 nan 0.000 0.442 45 N N 0.622 119.308 118.700 -0.022 0.000 2.106 45 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 45 N C 1.795 177.283 175.510 -0.037 0.000 1.029 45 N CA 0.848 53.888 53.050 -0.018 0.000 0.848 45 N CB -0.680 37.802 38.487 -0.008 0.000 1.007 45 N HN -0.015 nan 8.380 nan 0.000 0.423 46 V N 1.578 121.457 119.914 -0.059 0.000 2.287 46 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 46 V C 2.119 178.163 176.094 -0.083 0.000 1.053 46 V CA 1.429 63.688 62.300 -0.070 0.000 1.027 46 V CB -0.387 31.383 31.823 -0.088 0.000 0.646 46 V HN 0.226 nan 8.190 nan 0.000 0.447 47 L N -0.165 120.985 121.223 -0.122 0.000 2.093 47 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 47 L C 2.767 179.599 176.870 -0.065 0.000 1.085 47 L CA 1.534 56.298 54.840 -0.126 0.000 0.755 47 L CB -0.826 41.110 42.059 -0.206 0.000 0.904 47 L HN 0.445 nan 8.230 nan 0.000 0.435 48 A N -0.198 122.598 122.820 -0.041 0.000 1.902 48 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 48 A C 2.179 179.760 177.584 -0.006 0.000 1.181 48 A CA 1.657 53.688 52.037 -0.009 0.000 0.623 48 A CB -0.392 18.610 19.000 0.005 0.000 0.818 48 A HN 0.440 nan 8.150 nan 0.000 0.443 49 E N -0.327 119.865 120.200 -0.014 0.000 2.047 49 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 49 E C 1.993 178.587 176.600 -0.011 0.000 0.987 49 E CA 1.070 57.466 56.400 -0.006 0.000 0.799 49 E CB -0.277 29.416 29.700 -0.012 0.000 0.752 49 E HN 0.621 nan 8.360 nan 0.000 0.449 50 L N 0.731 121.936 121.223 -0.029 0.000 2.083 50 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 50 L C 2.557 179.414 176.870 -0.021 0.000 1.083 50 L CA 0.348 55.167 54.840 -0.034 0.000 0.752 50 L CB -0.282 41.744 42.059 -0.055 0.000 0.899 50 L HN 0.186 nan 8.230 nan 0.000 0.433 51 L N -0.635 120.577 121.223 -0.018 0.000 2.046 51 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 51 L C 2.339 179.215 176.870 0.010 0.000 1.077 51 L CA 1.705 56.542 54.840 -0.005 0.000 0.747 51 L CB -0.414 41.645 42.059 -0.000 0.000 0.896 51 L HN -0.076 nan 8.230 nan 0.000 0.432 52 V N 0.003 119.928 119.914 0.018 0.000 2.307 52 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 52 V C 2.806 178.921 176.094 0.035 0.000 1.045 52 V CA 1.563 63.884 62.300 0.034 0.000 1.024 52 V CB -1.326 30.523 31.823 0.044 0.000 0.651 52 V HN 0.605 nan 8.190 nan 0.000 0.449 53 A N 0.034 122.871 122.820 0.028 0.000 1.873 53 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 53 A C 2.402 180.006 177.584 0.033 0.000 1.193 53 A CA 2.815 54.873 52.037 0.034 0.000 0.629 53 A CB -1.142 17.868 19.000 0.018 0.000 0.826 53 A HN 0.521 nan 8.150 nan 0.000 0.447 54 T N -0.609 113.952 114.554 0.012 0.000 2.777 54 T HA -0.129 4.220 4.350 -0.003 0.000 0.266 54 T C 2.269 176.978 174.700 0.015 0.000 1.040 54 T CA 1.688 63.792 62.100 0.007 0.000 1.141 54 T CB -0.390 68.473 68.868 -0.007 0.000 0.868 54 T HN 0.576 nan 8.240 nan 0.000 0.444 55 S N 0.896 116.605 115.700 0.017 0.000 2.368 55 S HA -0.026 4.442 4.470 -0.003 0.000 0.225 55 S C 2.050 176.661 174.600 0.019 0.000 1.030 55 S CA 0.848 59.057 58.200 0.015 0.000 0.999 55 S CB -0.536 62.676 63.200 0.019 0.000 0.844 55 S HN 0.443 nan 8.310 nan 0.000 0.459 56 L N 0.893 122.135 121.223 0.033 0.000 2.046 56 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 56 L C 2.500 179.387 176.870 0.030 0.000 1.077 56 L CA 1.167 56.027 54.840 0.034 0.000 0.747 56 L CB -0.542 41.547 42.059 0.051 0.000 0.896 56 L HN 0.356 nan 8.230 nan 0.000 0.432 57 L N -1.012 120.244 121.223 0.054 0.000 2.056 57 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 57 L C 2.599 179.484 176.870 0.025 0.000 1.078 57 L CA 1.299 56.186 54.840 0.078 0.000 0.749 57 L CB -1.000 41.129 42.059 0.117 0.000 0.901 57 L HN 0.250 nan 8.230 nan 0.000 0.433 58 T N 0.292 114.850 114.554 0.007 0.000 2.778 58 T HA -0.209 4.139 4.350 -0.003 0.000 0.269 58 T C 1.881 176.554 174.700 -0.044 0.000 1.050 58 T CA 1.426 63.513 62.100 -0.021 0.000 1.137 58 T CB -0.183 68.678 68.868 -0.012 0.000 0.860 58 T HN 0.472 nan 8.240 nan 0.000 0.468 59 A N 1.354 124.154 122.820 -0.033 0.000 2.119 59 A HA -0.007 4.311 4.320 -0.003 0.000 0.216 59 A C 2.472 180.018 177.584 -0.064 0.000 1.152 59 A CA 1.600 53.610 52.037 -0.046 0.000 0.708 59 A CB -0.718 18.259 19.000 -0.037 0.000 0.805 59 A HN 0.608 nan 8.150 nan 0.000 0.460 60 T N -2.187 112.332 114.554 -0.059 0.000 3.100 60 T HA 0.287 4.635 4.350 -0.003 0.000 0.253 60 T C 0.618 175.246 174.700 -0.121 0.000 1.118 60 T CA -0.228 61.830 62.100 -0.070 0.000 1.058 60 T CB -0.607 68.240 68.868 -0.034 0.000 0.953 60 T HN 0.227 nan 8.240 nan 0.000 0.515 61 L N 1.708 122.827 121.223 -0.174 0.000 2.540 61 L HA 0.135 4.474 4.340 -0.003 0.000 0.276 61 L C 1.502 178.158 176.870 -0.356 0.000 1.212 61 L CA 0.113 54.736 54.840 -0.361 0.000 0.893 61 L CB 0.584 42.410 42.059 -0.387 0.000 1.138 61 L HN 0.194 nan 8.230 nan 0.000 0.491 62 K N 3.142 123.252 120.400 -0.483 0.000 2.323 62 K HA 0.113 4.431 4.320 -0.003 0.000 0.197 62 K C -0.243 176.282 176.600 -0.125 0.000 1.043 62 K CA 0.464 56.620 56.287 -0.219 0.000 0.997 62 K CB 0.285 32.743 32.500 -0.070 0.000 0.807 62 K HN 0.435 nan 8.250 nan 0.000 0.497 63 F N -0.529 119.425 119.950 0.005 0.000 2.631 63 F HA 0.485 5.011 4.527 -0.003 0.000 0.328 63 F C -0.530 175.278 175.800 0.012 0.000 1.067 63 F CA -1.964 56.041 58.000 0.008 0.000 0.969 63 F CB 0.388 39.393 39.000 0.008 0.000 1.332 63 F HN -0.305 nan 8.300 nan 0.000 0.490 64 D N 0.443 121.014 120.400 0.284 0.000 2.382 64 D HA 0.533 5.171 4.640 -0.003 0.000 0.245 64 D C 0.448 176.930 176.300 0.303 0.000 1.120 64 D CA 0.881 54.994 54.000 0.189 0.000 0.890 64 D CB 1.326 42.201 40.800 0.125 0.000 1.201 64 D HN 1.063 nan 8.370 nan 0.000 0.433 65 G N 0.993 109.908 108.800 0.192 0.000 2.333 65 G HA2 0.350 4.309 3.960 -0.003 0.000 0.288 65 G HA3 0.350 4.309 3.960 -0.003 0.000 0.288 65 G C -1.906 173.068 174.900 0.124 0.000 1.286 65 G CA -0.630 44.591 45.100 0.201 0.000 0.865 65 G HN 0.549 nan 8.290 nan 0.000 0.506 66 D N -1.032 119.440 120.400 0.120 0.000 2.477 66 D HA 0.763 5.401 4.640 -0.003 0.000 0.234 66 D C -0.457 175.892 176.300 0.081 0.000 1.048 66 D CA -0.733 53.312 54.000 0.075 0.000 0.959 66 D CB 1.819 42.651 40.800 0.053 0.000 1.408 66 D HN 0.611 nan 8.370 nan 0.000 0.496 67 I N -0.316 120.282 120.570 0.048 0.000 2.686 67 I HA 0.357 4.525 4.170 -0.003 0.000 0.295 67 I C -0.775 175.349 176.117 0.011 0.000 1.114 67 I CA -0.688 60.636 61.300 0.041 0.000 1.038 67 I CB 2.522 40.540 38.000 0.031 0.000 1.238 67 I HN 0.332 nan 8.210 nan 0.000 0.420 68 T N 4.396 118.946 114.554 -0.006 0.000 2.861 68 T HA 0.520 4.868 4.350 -0.003 0.000 0.287 68 T C -0.658 174.005 174.700 -0.063 0.000 1.003 68 T CA -0.477 61.605 62.100 -0.029 0.000 0.977 68 T CB 2.373 71.224 68.868 -0.028 0.000 0.996 68 T HN 0.195 nan 8.240 nan 0.000 0.448 69 V N 3.787 123.659 119.914 -0.070 0.000 2.378 69 V HA 0.542 4.660 4.120 -0.003 0.000 0.288 69 V C -0.190 175.854 176.094 -0.084 0.000 1.016 69 V CA -0.690 61.548 62.300 -0.103 0.000 0.840 69 V CB 1.401 33.163 31.823 -0.100 0.000 0.994 69 V HN 0.872 nan 8.190 nan 0.000 0.431 70 Q N 4.991 124.739 119.800 -0.087 0.000 2.377 70 Q HA 0.776 5.114 4.340 -0.003 0.000 0.271 70 Q C -1.981 173.988 176.000 -0.052 0.000 1.077 70 Q CA -0.782 54.982 55.803 -0.064 0.000 0.820 70 Q CB 2.408 31.113 28.738 -0.054 0.000 1.347 70 Q HN 0.714 nan 8.270 nan 0.000 0.444 71 L N 3.468 124.666 121.223 -0.043 0.000 2.341 71 L HA 0.527 4.866 4.340 -0.003 0.000 0.278 71 L C -0.824 176.040 176.870 -0.011 0.000 1.005 71 L CA -0.653 54.171 54.840 -0.027 0.000 0.818 71 L CB 1.922 43.954 42.059 -0.044 0.000 1.259 71 L HN 0.732 nan 8.230 nan 0.000 0.418 72 Q N 2.083 121.896 119.800 0.021 0.000 2.345 72 Q HA 0.890 5.228 4.340 -0.003 0.000 0.275 72 Q C -0.842 175.181 176.000 0.038 0.000 1.063 72 Q CA -0.943 54.880 55.803 0.033 0.000 0.819 72 Q CB 3.099 31.872 28.738 0.058 0.000 1.356 72 Q HN 0.683 nan 8.270 nan 0.000 0.418 73 G N 0.991 109.800 108.800 0.015 0.000 2.561 73 G HA2 0.371 4.329 3.960 -0.003 0.000 0.310 73 G HA3 0.371 4.329 3.960 -0.003 0.000 0.310 73 G C -1.450 173.446 174.900 -0.007 0.000 1.292 73 G CA -0.259 44.833 45.100 -0.014 0.000 0.811 73 G HN 0.729 nan 8.290 nan 0.000 0.482 74 D N -0.461 119.925 120.400 -0.023 0.000 2.587 74 D HA 0.413 5.051 4.640 -0.003 0.000 0.233 74 D C 0.893 177.183 176.300 -0.016 0.000 1.213 74 D CA 0.217 54.210 54.000 -0.012 0.000 0.827 74 D CB 0.402 41.194 40.800 -0.013 0.000 1.006 74 D HN 0.640 nan 8.370 nan 0.000 0.490 75 G N 0.791 109.580 108.800 -0.019 0.000 2.705 75 G HA2 0.414 4.372 3.960 -0.003 0.000 0.299 75 G HA3 0.414 4.372 3.960 -0.003 0.000 0.299 75 G C -1.541 173.353 174.900 -0.010 0.000 1.315 75 G CA -1.448 43.642 45.100 -0.017 0.000 1.045 75 G HN -0.139 nan 8.290 nan 0.000 0.517 76 P HA -0.126 nan 4.420 nan 0.000 0.216 76 P C 0.883 178.184 177.300 0.002 0.000 1.150 76 P CA 1.213 64.313 63.100 0.000 0.000 0.843 76 P CB 0.262 31.963 31.700 0.002 0.000 0.787 77 M N 1.313 120.907 119.600 -0.009 0.000 2.495 77 M HA 0.160 4.638 4.480 -0.003 0.000 0.346 77 M C 0.477 176.765 176.300 -0.019 0.000 1.251 77 M CA -0.429 54.862 55.300 -0.016 0.000 1.249 77 M CB -0.251 32.328 32.600 -0.035 0.000 1.229 77 M HN -0.181 nan 8.290 nan 0.000 0.450 78 N N 3.042 121.737 118.700 -0.008 0.000 2.550 78 N HA 0.041 4.779 4.740 -0.003 0.000 0.186 78 N C -0.372 175.134 175.510 -0.007 0.000 1.110 78 N CA 0.183 53.230 53.050 -0.005 0.000 0.912 78 N CB 0.328 38.818 38.487 0.004 0.000 0.968 78 N HN 0.482 nan 8.380 nan 0.000 0.448 79 L N -0.658 120.554 121.223 -0.018 0.000 2.565 79 L HA 0.723 5.061 4.340 -0.003 0.000 0.261 79 L C -1.973 174.864 176.870 -0.055 0.000 0.932 79 L CA -0.833 53.991 54.840 -0.026 0.000 0.878 79 L CB 2.002 44.053 42.059 -0.013 0.000 1.333 79 L HN 0.090 nan 8.230 nan 0.000 0.409 80 A N 4.141 126.921 122.820 -0.067 0.000 2.459 80 A HA 0.894 5.212 4.320 -0.003 0.000 0.296 80 A C -1.847 175.688 177.584 -0.082 0.000 1.039 80 A CA -0.471 51.504 52.037 -0.103 0.000 0.698 80 A CB 1.817 20.745 19.000 -0.120 0.000 1.261 80 A HN 0.745 nan 8.150 nan 0.000 0.405 81 V N 2.721 122.583 119.914 -0.086 0.000 2.888 81 V HA 0.635 4.754 4.120 -0.003 0.000 0.309 81 V C -0.968 175.089 176.094 -0.063 0.000 1.114 81 V CA -0.613 61.648 62.300 -0.065 0.000 0.940 81 V CB 1.979 33.774 31.823 -0.046 0.000 1.021 81 V HN 0.769 nan 8.190 nan 0.000 0.426 82 I N 3.348 123.887 120.570 -0.051 0.000 2.582 82 I HA 0.496 4.664 4.170 -0.003 0.000 0.292 82 I C -0.656 175.445 176.117 -0.027 0.000 1.066 82 I CA -0.341 60.936 61.300 -0.038 0.000 1.053 82 I CB 2.185 40.163 38.000 -0.035 0.000 1.241 82 I HN 0.838 nan 8.210 nan 0.000 0.421 83 N N 3.637 122.329 118.700 -0.014 0.000 2.296 83 N HA 0.694 5.432 4.740 -0.003 0.000 0.294 83 N C -0.986 174.525 175.510 0.002 0.000 1.033 83 N CA -0.162 52.885 53.050 -0.005 0.000 0.839 83 N CB 2.979 41.466 38.487 -0.001 0.000 1.395 83 N HN 0.830 nan 8.380 nan 0.000 0.479 84 G N 1.350 110.154 108.800 0.006 0.000 2.619 84 G HA2 0.374 4.332 3.960 -0.003 0.000 0.296 84 G HA3 0.374 4.332 3.960 -0.003 0.000 0.296 84 G C -1.092 173.816 174.900 0.014 0.000 1.334 84 G CA -0.631 44.474 45.100 0.009 0.000 0.934 84 G HN 0.762 nan 8.290 nan 0.000 0.476 85 N N -1.039 117.670 118.700 0.014 0.000 2.525 85 N HA 0.209 4.948 4.740 -0.003 0.000 0.288 85 N C 0.922 176.436 175.510 0.006 0.000 1.242 85 N CA -0.937 52.124 53.050 0.019 0.000 0.905 85 N CB 0.776 39.278 38.487 0.026 0.000 1.258 85 N HN 0.393 nan 8.380 nan 0.000 0.551 86 N N -0.536 118.167 118.700 0.005 0.000 2.609 86 N HA -0.126 4.612 4.740 -0.003 0.000 0.190 86 N C -0.267 175.238 175.510 -0.008 0.000 1.157 86 N CA 0.605 53.646 53.050 -0.014 0.000 0.918 86 N CB -0.467 38.010 38.487 -0.017 0.000 0.978 86 N HN 0.504 nan 8.380 nan 0.000 0.448 87 N N 0.292 118.992 118.700 0.001 0.000 2.270 87 N HA 0.034 4.772 4.740 -0.003 0.000 0.198 87 N C -0.314 175.195 175.510 -0.002 0.000 1.117 87 N CA -0.036 53.014 53.050 0.001 0.000 0.845 87 N CB 0.203 38.695 38.487 0.007 0.000 0.980 87 N HN 0.030 nan 8.380 nan 0.000 0.486 88 Q N -0.869 118.929 119.800 -0.003 0.000 2.503 88 Q HA -0.217 4.121 4.340 -0.003 0.000 0.267 88 Q C -0.947 175.055 176.000 0.003 0.000 1.030 88 Q CA 0.703 56.504 55.803 -0.003 0.000 1.041 88 Q CB -2.234 26.498 28.738 -0.010 0.000 1.406 88 Q HN 0.604 nan 8.270 nan 0.000 0.524 89 Q N 0.338 120.142 119.800 0.007 0.000 2.296 89 Q HA 0.512 4.850 4.340 -0.003 0.000 0.257 89 Q C 0.304 176.311 176.000 0.012 0.000 0.942 89 Q CA 0.023 55.833 55.803 0.011 0.000 0.939 89 Q CB 0.857 29.603 28.738 0.013 0.000 1.198 89 Q HN 0.091 nan 8.270 nan 0.000 0.429 90 M N 2.812 122.420 119.600 0.013 0.000 2.598 90 M HA 0.624 5.102 4.480 -0.003 0.000 0.317 90 M C -0.282 176.027 176.300 0.015 0.000 1.179 90 M CA -0.509 54.798 55.300 0.012 0.000 0.936 90 M CB 1.845 34.452 32.600 0.011 0.000 1.713 90 M HN 0.698 nan 8.290 nan 0.000 0.460 91 R N -0.252 120.255 120.500 0.011 0.000 2.712 91 R HA 0.920 5.259 4.340 -0.003 0.000 0.272 91 R C -0.885 175.415 176.300 0.000 0.000 1.032 91 R CA -0.954 55.155 56.100 0.015 0.000 0.874 91 R CB 1.526 31.838 30.300 0.021 0.000 1.256 91 R HN 0.901 nan 8.270 nan 0.000 0.468 92 G N -0.133 108.664 108.800 -0.005 0.000 2.313 92 G HA2 0.483 4.441 3.960 -0.003 0.000 0.296 92 G HA3 0.483 4.441 3.960 -0.003 0.000 0.296 92 G C -1.333 173.531 174.900 -0.059 0.000 1.356 92 G CA -0.194 44.886 45.100 -0.032 0.000 0.833 92 G HN 1.359 nan 8.290 nan 0.000 0.552 93 V N -3.968 115.898 119.914 -0.080 0.000 3.253 93 V HA 1.034 5.152 4.120 -0.003 0.000 0.300 93 V C -0.458 175.554 176.094 -0.138 0.000 1.398 93 V CA -0.335 61.917 62.300 -0.079 0.000 1.067 93 V CB 1.170 32.993 31.823 -0.000 0.000 1.102 93 V HN 2.767 nan 8.190 nan 0.000 0.455 94 A N 1.065 123.803 122.820 -0.135 0.000 2.515 94 A HA 0.956 5.275 4.320 -0.003 0.000 0.298 94 A C -0.783 176.814 177.584 0.021 0.000 1.059 94 A CA -0.884 51.046 52.037 -0.179 0.000 0.698 94 A CB 2.077 20.787 19.000 -0.482 0.000 1.289 94 A HN 0.923 nan 8.150 nan 0.000 0.404 95 R N 0.783 121.291 120.500 0.013 0.000 2.437 95 R HA 0.628 4.966 4.340 -0.003 0.000 0.310 95 R C -1.342 174.985 176.300 0.044 0.000 0.955 95 R CA -0.504 55.630 56.100 0.057 0.000 0.851 95 R CB 2.174 32.495 30.300 0.036 0.000 1.161 95 R HN 0.486 nan 8.270 nan 0.000 0.446 96 V N 3.084 123.041 119.914 0.072 0.000 2.581 96 V HA 0.308 4.426 4.120 -0.003 0.000 0.303 96 V C -0.029 176.091 176.094 0.043 0.000 1.041 96 V CA -0.576 61.758 62.300 0.055 0.000 0.907 96 V CB 1.879 33.752 31.823 0.082 0.000 0.994 96 V HN 0.802 nan 8.190 nan 0.000 0.442 97 Q N 2.353 122.170 119.800 0.029 0.000 2.458 97 Q HA 0.549 4.887 4.340 -0.003 0.000 0.332 97 Q C 0.199 176.209 176.000 0.018 0.000 0.825 97 Q CA 0.259 56.076 55.803 0.023 0.000 1.076 97 Q CB 1.525 30.274 28.738 0.018 0.000 1.394 97 Q HN 1.122 nan 8.270 nan 0.000 0.393 98 G N 1.027 109.839 108.800 0.020 0.000 2.334 98 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.249 98 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.249 98 G C -0.904 174.005 174.900 0.015 0.000 1.327 98 G CA -0.510 44.599 45.100 0.015 0.000 0.979 98 G HN 0.372 nan 8.290 nan 0.000 0.471 99 E N 0.451 120.657 120.200 0.010 0.000 3.763 99 E HA -0.081 4.267 4.350 -0.003 0.000 0.219 99 E C 0.243 176.848 176.600 0.008 0.000 1.349 99 E CA 0.210 56.615 56.400 0.008 0.000 1.162 99 E CB -1.029 28.674 29.700 0.004 0.000 1.114 99 E HN 0.443 nan 8.360 nan 0.000 0.440 100 I N 3.270 123.848 120.570 0.012 0.000 2.460 100 I HA 0.067 4.235 4.170 -0.003 0.000 0.297 100 I C -1.355 174.768 176.117 0.009 0.000 1.139 100 I CA -1.756 59.550 61.300 0.011 0.000 1.340 100 I CB -0.337 37.673 38.000 0.017 0.000 1.444 100 I HN 0.249 nan 8.210 nan 0.000 0.557 101 P HA -0.054 nan 4.420 nan 0.000 0.269 101 P C 0.645 177.949 177.300 0.006 0.000 1.217 101 P CA -0.065 63.038 63.100 0.005 0.000 0.783 101 P CB 1.021 32.722 31.700 0.001 0.000 0.898 102 E N 1.935 122.139 120.200 0.007 0.000 2.049 102 E HA -0.224 4.125 4.350 -0.003 0.000 0.198 102 E C 0.525 177.129 176.600 0.007 0.000 1.007 102 E CA 1.378 57.783 56.400 0.009 0.000 0.809 102 E CB -0.205 29.500 29.700 0.008 0.000 0.749 102 E HN 0.498 nan 8.360 nan 0.000 0.450 103 N N 0.272 118.974 118.700 0.005 0.000 2.920 103 N HA 0.278 5.016 4.740 -0.003 0.000 0.310 103 N C -1.251 174.259 175.510 -0.000 0.000 1.384 103 N CA -0.393 52.659 53.050 0.003 0.000 1.083 103 N CB 0.978 39.466 38.487 0.003 0.000 1.389 103 N HN 0.174 nan 8.380 nan 0.000 0.521 104 A N 0.682 123.501 122.820 -0.001 0.000 2.587 104 A HA -0.071 4.247 4.320 -0.003 0.000 0.235 104 A C 0.307 177.886 177.584 -0.009 0.000 1.044 104 A CA 0.394 52.428 52.037 -0.006 0.000 0.754 104 A CB 0.212 19.208 19.000 -0.007 0.000 0.968 104 A HN 0.341 nan 8.150 nan 0.000 0.509 105 D N 0.704 121.097 120.400 -0.012 0.000 2.354 105 D HA 0.200 4.838 4.640 -0.003 0.000 0.247 105 D C 1.402 177.689 176.300 -0.021 0.000 1.138 105 D CA -0.504 53.487 54.000 -0.015 0.000 0.958 105 D CB 0.747 41.537 40.800 -0.016 0.000 1.144 105 D HN 0.381 nan 8.370 nan 0.000 0.458 106 L N 1.522 122.731 121.223 -0.023 0.000 2.056 106 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 106 L C 1.821 178.670 176.870 -0.035 0.000 1.078 106 L CA 1.227 56.049 54.840 -0.030 0.000 0.749 106 L CB -0.067 41.974 42.059 -0.029 0.000 0.901 106 L HN 0.315 nan 8.230 nan 0.000 0.433 107 K N -0.632 119.748 120.400 -0.034 0.000 2.097 107 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 107 K C 1.928 178.506 176.600 -0.037 0.000 1.050 107 K CA 1.735 57.998 56.287 -0.041 0.000 0.938 107 K CB -0.637 31.840 32.500 -0.038 0.000 0.718 107 K HN 0.377 nan 8.250 nan 0.000 0.442 108 T N 2.524 117.061 114.554 -0.028 0.000 2.701 108 T HA -0.058 4.290 4.350 -0.003 0.000 0.263 108 T C 2.125 176.810 174.700 -0.024 0.000 1.040 108 T CA 0.930 63.016 62.100 -0.023 0.000 1.147 108 T CB -0.236 68.622 68.868 -0.017 0.000 0.865 108 T HN 0.075 nan 8.240 nan 0.000 0.426 109 L N 0.693 121.901 121.223 -0.026 0.000 1.989 109 L HA -0.097 4.242 4.340 -0.003 0.000 0.211 109 L C 2.622 179.474 176.870 -0.031 0.000 1.071 109 L CA 1.202 56.026 54.840 -0.027 0.000 0.749 109 L CB -0.537 41.502 42.059 -0.033 0.000 0.890 109 L HN 0.169 nan 8.230 nan 0.000 0.431 110 V N -1.087 118.803 119.914 -0.039 0.000 2.649 110 V HA 0.147 4.265 4.120 -0.003 0.000 0.248 110 V C 1.407 177.472 176.094 -0.048 0.000 1.054 110 V CA 0.911 63.184 62.300 -0.044 0.000 1.073 110 V CB -0.674 31.117 31.823 -0.053 0.000 0.699 110 V HN 0.709 nan 8.190 nan 0.000 0.463 111 G N 0.977 109.746 108.800 -0.050 0.000 2.512 111 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.254 111 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.254 111 G C -0.254 174.595 174.900 -0.084 0.000 1.199 111 G CA -0.005 45.062 45.100 -0.055 0.000 0.941 111 G HN 0.421 nan 8.290 nan 0.000 0.569 112 N N 2.286 120.929 118.700 -0.095 0.000 2.458 112 N HA 0.548 5.286 4.740 -0.003 0.000 0.270 112 N C 0.523 175.902 175.510 -0.218 0.000 1.102 112 N CA 0.870 53.828 53.050 -0.152 0.000 0.967 112 N CB 1.219 39.635 38.487 -0.120 0.000 1.078 112 N HN 1.311 nan 8.380 nan 0.000 0.471 113 G N 0.981 109.559 108.800 -0.371 0.000 2.578 113 G HA2 0.531 4.489 3.960 -0.003 0.000 0.302 113 G HA3 0.531 4.489 3.960 -0.003 0.000 0.302 113 G C -2.018 172.406 174.900 -0.793 0.000 1.243 113 G CA -0.415 44.413 45.100 -0.454 0.000 0.843 113 G HN 0.402 nan 8.290 nan 0.000 0.486 114 Y N -1.929 118.352 120.300 -0.030 0.000 2.644 114 Y HA 0.631 5.179 4.550 -0.003 0.000 0.338 114 Y C -0.270 175.601 175.900 -0.048 0.000 1.119 114 Y CA -1.027 57.053 58.100 -0.033 0.000 1.060 114 Y CB 2.336 40.776 38.460 -0.033 0.000 1.294 114 Y HN 0.341 nan 8.280 nan 0.000 0.472 115 V N 2.604 122.590 119.914 0.120 0.000 2.384 115 V HA 0.526 4.644 4.120 -0.003 0.000 0.287 115 V C -0.805 175.275 176.094 -0.024 0.000 1.020 115 V CA -0.776 61.526 62.300 0.004 0.000 0.850 115 V CB 1.194 32.991 31.823 -0.043 0.000 0.987 115 V HN 0.509 nan 8.190 nan 0.000 0.436 116 V N 6.580 126.452 119.914 -0.070 0.000 2.448 116 V HA 0.535 4.653 4.120 -0.003 0.000 0.295 116 V C -0.233 175.755 176.094 -0.177 0.000 1.025 116 V CA -0.399 61.836 62.300 -0.109 0.000 0.859 116 V CB 1.879 33.653 31.823 -0.083 0.000 0.988 116 V HN 0.690 nan 8.190 nan 0.000 0.431 117 I N 3.794 124.218 120.570 -0.244 0.000 2.389 117 I HA 0.450 4.619 4.170 -0.003 0.000 0.288 117 I C -0.153 175.865 176.117 -0.165 0.000 0.999 117 I CA -0.161 60.989 61.300 -0.250 0.000 1.129 117 I CB 2.128 39.844 38.000 -0.473 0.000 1.288 117 I HN 0.509 nan 8.210 nan 0.000 0.444 118 T N 7.155 121.653 114.554 -0.094 0.000 2.786 118 T HA 0.577 4.925 4.350 -0.003 0.000 0.283 118 T C -0.153 174.582 174.700 0.059 0.000 0.992 118 T CA -0.323 61.742 62.100 -0.058 0.000 0.954 118 T CB 1.150 69.982 68.868 -0.059 0.000 0.934 118 T HN 0.280 nan 8.240 nan 0.000 0.440 119 I N 3.426 124.103 120.570 0.180 0.000 2.382 119 I HA 0.291 4.460 4.170 -0.003 0.000 0.285 119 I C -0.055 176.203 176.117 0.234 0.000 1.007 119 I CA -0.650 60.808 61.300 0.264 0.000 1.142 119 I CB 1.573 39.828 38.000 0.423 0.000 1.289 119 I HN 0.517 nan 8.210 nan 0.000 0.453 120 T N 7.390 122.052 114.554 0.180 0.000 2.821 120 T HA 0.329 4.677 4.350 -0.003 0.000 0.307 120 T C -2.399 172.394 174.700 0.155 0.000 1.034 120 T CA -1.377 60.800 62.100 0.129 0.000 0.953 120 T CB 1.025 69.941 68.868 0.080 0.000 0.968 120 T HN 0.358 nan 8.240 nan 0.000 0.462 121 P HA 0.217 nan 4.420 nan 0.000 0.275 121 P C 0.617 177.938 177.300 0.036 0.000 1.228 121 P CA -0.271 62.847 63.100 0.030 0.000 0.786 121 P CB 1.055 32.507 31.700 -0.413 0.000 0.927 122 S N 1.515 117.263 115.700 0.081 0.000 2.370 122 S HA -0.173 4.295 4.470 -0.003 0.000 0.226 122 S C 1.393 176.000 174.600 0.012 0.000 1.033 122 S CA 1.422 59.654 58.200 0.053 0.000 1.011 122 S CB -0.330 62.912 63.200 0.070 0.000 0.852 122 S HN 0.584 nan 8.310 nan 0.000 0.457 123 E N 0.885 121.074 120.200 -0.018 0.000 2.110 123 E HA 0.233 4.581 4.350 -0.003 0.000 0.220 123 E C 1.681 178.245 176.600 -0.058 0.000 0.893 123 E CA 0.149 56.526 56.400 -0.038 0.000 1.027 123 E CB -0.834 28.835 29.700 -0.052 0.000 1.017 123 E HN 0.389 nan 8.360 nan 0.000 0.522 124 G N 0.986 109.723 108.800 -0.104 0.000 2.347 124 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.824 124 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.824 124 G C -0.204 174.656 174.900 -0.066 0.000 1.218 124 G CA 0.021 45.061 45.100 -0.100 0.000 1.407 124 G HN 0.175 nan 8.290 nan 0.000 0.794 125 E N -1.378 118.789 120.200 -0.054 0.000 2.254 125 E HA 0.538 4.887 4.350 -0.003 0.000 0.261 125 E C 0.391 176.995 176.600 0.007 0.000 1.051 125 E CA -0.831 55.558 56.400 -0.018 0.000 0.902 125 E CB 0.798 30.494 29.700 -0.006 0.000 1.168 125 E HN 0.503 nan 8.360 nan 0.000 0.423 126 R N 0.549 121.067 120.500 0.030 0.000 2.643 126 R HA 0.189 4.527 4.340 -0.003 0.000 0.270 126 R C -1.248 175.118 176.300 0.110 0.000 1.061 126 R CA -0.019 56.118 56.100 0.061 0.000 1.107 126 R CB 0.277 30.592 30.300 0.025 0.000 0.999 126 R HN 0.653 nan 8.270 nan 0.000 0.460 127 Y N 1.994 122.305 120.300 0.019 0.000 2.477 127 Y HA 0.360 4.908 4.550 -0.003 0.000 0.347 127 Y C -1.387 174.533 175.900 0.033 0.000 0.981 127 Y CA -0.767 57.350 58.100 0.028 0.000 1.033 127 Y CB 1.663 40.154 38.460 0.051 0.000 1.245 127 Y HN 0.643 nan 8.280 nan 0.000 0.455 128 Q N 3.659 122.868 119.800 -0.986 0.000 2.359 128 Q HA 0.714 5.053 4.340 -0.003 0.000 0.274 128 Q C -1.622 173.817 176.000 -0.935 0.000 1.074 128 Q CA -0.953 54.368 55.803 -0.804 0.000 0.810 128 Q CB 2.294 30.824 28.738 -0.348 0.000 1.342 128 Q HN 1.099 nan 8.270 nan 0.000 0.427 129 G N 1.052 109.527 108.800 -0.541 0.000 2.519 129 G HA2 0.705 4.663 3.960 -0.003 0.000 0.307 129 G HA3 0.705 4.663 3.960 -0.003 0.000 0.307 129 G C -1.511 173.413 174.900 0.041 0.000 1.266 129 G CA -0.420 44.637 45.100 -0.071 0.000 0.970 129 G HN 0.461 nan 8.290 nan 0.000 0.481 130 V N 0.283 120.252 119.914 0.090 0.000 3.012 130 V HA 0.754 4.872 4.120 -0.003 0.000 0.307 130 V C -0.293 175.885 176.094 0.140 0.000 1.166 130 V CA -0.716 61.623 62.300 0.065 0.000 0.974 130 V CB 1.845 33.624 31.823 -0.073 0.000 1.040 130 V HN 1.189 nan 8.190 nan 0.000 0.428 131 V N 0.080 120.103 119.914 0.181 0.000 3.007 131 V HA 1.009 5.127 4.120 -0.003 0.000 0.311 131 V C 0.357 176.589 176.094 0.230 0.000 1.120 131 V CA -0.419 61.988 62.300 0.178 0.000 0.980 131 V CB 1.654 33.569 31.823 0.153 0.000 1.033 131 V HN 1.096 nan 8.190 nan 0.000 0.429 132 G N 1.398 110.314 108.800 0.194 0.000 2.544 132 G HA2 0.439 4.397 3.960 -0.003 0.000 0.242 132 G HA3 0.439 4.397 3.960 -0.003 0.000 0.242 132 G C -0.466 174.417 174.900 -0.030 0.000 1.247 132 G CA -0.616 44.519 45.100 0.059 0.000 0.840 132 G HN 1.124 nan 8.290 nan 0.000 0.578 133 L N 1.705 122.844 121.223 -0.140 0.000 2.363 133 L HA 0.287 4.625 4.340 -0.003 0.000 0.286 133 L C 0.582 177.402 176.870 -0.084 0.000 1.106 133 L CA -0.280 54.505 54.840 -0.091 0.000 0.859 133 L CB 0.464 42.455 42.059 -0.114 0.000 1.223 133 L HN 0.585 nan 8.230 nan 0.000 0.446 134 E N 2.891 123.064 120.200 -0.046 0.000 2.467 134 E HA 0.193 4.541 4.350 -0.003 0.000 0.213 134 E C 0.793 177.377 176.600 -0.026 0.000 0.823 134 E CA 0.167 56.544 56.400 -0.038 0.000 1.233 134 E CB 0.669 30.354 29.700 -0.025 0.000 1.233 134 E HN 0.690 nan 8.360 nan 0.000 0.585 135 G N 1.404 110.194 108.800 -0.018 0.000 2.594 135 G HA2 0.037 3.995 3.960 -0.003 0.000 0.243 135 G HA3 0.037 3.995 3.960 -0.003 0.000 0.243 135 G C 0.297 175.186 174.900 -0.019 0.000 1.229 135 G CA -0.244 44.847 45.100 -0.014 0.000 0.843 135 G HN -0.140 nan 8.290 nan 0.000 0.578 136 D N -1.042 119.349 120.400 -0.016 0.000 2.289 136 D HA 0.044 4.682 4.640 -0.003 0.000 0.207 136 D C 1.120 177.410 176.300 -0.017 0.000 0.966 136 D CA 1.043 55.033 54.000 -0.017 0.000 0.868 136 D CB 0.448 41.240 40.800 -0.013 0.000 0.943 136 D HN 0.280 nan 8.370 nan 0.000 0.514 137 T N -0.378 114.167 114.554 -0.016 0.000 2.930 137 T HA 0.259 4.607 4.350 -0.003 0.000 0.290 137 T C 0.755 175.445 174.700 -0.017 0.000 1.052 137 T CA -0.734 61.356 62.100 -0.015 0.000 1.017 137 T CB 1.790 70.650 68.868 -0.013 0.000 1.137 137 T HN -0.227 nan 8.240 nan 0.000 0.511 138 L N 3.645 124.858 121.223 -0.018 0.000 2.027 138 L HA 0.201 4.539 4.340 -0.003 0.000 0.206 138 L C 2.581 179.444 176.870 -0.012 0.000 1.074 138 L CA 2.618 57.447 54.840 -0.019 0.000 0.745 138 L CB -1.122 40.924 42.059 -0.022 0.000 0.898 138 L HN 0.805 nan 8.230 nan 0.000 0.433 139 A N -0.271 122.539 122.820 -0.016 0.000 1.917 139 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 139 A C 2.450 180.020 177.584 -0.023 0.000 1.182 139 A CA 2.176 54.195 52.037 -0.029 0.000 0.633 139 A CB -1.266 17.689 19.000 -0.074 0.000 0.819 139 A HN 0.624 nan 8.150 nan 0.000 0.448 140 A N -1.327 121.480 122.820 -0.023 0.000 1.930 140 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 140 A C 2.281 179.874 177.584 0.014 0.000 1.175 140 A CA 1.582 53.612 52.037 -0.012 0.000 0.627 140 A CB -1.156 17.835 19.000 -0.015 0.000 0.815 140 A HN 0.613 nan 8.150 nan 0.000 0.443 141 C N -0.826 118.481 119.300 0.011 0.000 2.440 141 C HA 0.014 4.472 4.460 -0.003 0.000 0.278 141 C C 2.558 177.578 174.990 0.051 0.000 1.295 141 C CA 0.831 59.861 59.018 0.021 0.000 1.738 141 C CB -1.382 26.357 27.740 -0.002 0.000 1.987 141 C HN 0.616 nan 8.230 nan 0.000 0.492 142 L N 0.372 121.628 121.223 0.054 0.000 2.217 142 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 142 L C 2.524 179.556 176.870 0.269 0.000 1.107 142 L CA 1.315 56.211 54.840 0.093 0.000 0.783 142 L CB -0.589 41.530 42.059 0.099 0.000 0.919 142 L HN 0.461 nan 8.230 nan 0.000 0.442 143 E N -0.225 120.107 120.200 0.219 0.000 2.216 143 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 143 E C 1.447 178.160 176.600 0.188 0.000 0.988 143 E CA 0.636 57.180 56.400 0.241 0.000 0.834 143 E CB 0.122 29.866 29.700 0.073 0.000 0.772 143 E HN 0.433 nan 8.360 nan 0.000 0.479 144 D N 0.390 120.865 120.400 0.124 0.000 2.084 144 D HA -0.180 4.459 4.640 -0.003 0.000 0.196 144 D C 1.717 178.074 176.300 0.095 0.000 0.985 144 D CA 0.949 55.001 54.000 0.086 0.000 0.826 144 D CB -0.458 40.380 40.800 0.064 0.000 0.978 144 D HN 0.175 nan 8.370 nan 0.000 0.456 145 Y N 0.687 120.965 120.300 -0.036 0.000 2.081 145 Y HA -0.309 4.239 4.550 -0.003 0.000 0.280 145 Y C 2.243 178.072 175.900 -0.119 0.000 1.163 145 Y CA 1.736 59.764 58.100 -0.119 0.000 1.135 145 Y CB -0.739 37.569 38.460 -0.252 0.000 0.970 145 Y HN -0.098 nan 8.280 nan 0.000 0.498 146 F N -0.396 119.612 119.950 0.097 0.000 2.134 146 F HA -0.299 4.226 4.527 -0.003 0.000 0.299 146 F C 2.798 178.550 175.800 -0.080 0.000 1.097 146 F CA 1.640 59.632 58.000 -0.013 0.000 1.264 146 F CB -0.464 38.576 39.000 0.067 0.000 1.001 146 F HN 0.140 nan 8.300 nan 0.000 0.479 147 M N 0.172 119.859 119.600 0.144 0.000 2.202 147 M HA -0.224 4.254 4.480 -0.003 0.000 0.262 147 M C 1.819 178.114 176.300 -0.009 0.000 1.063 147 M CA 1.918 57.252 55.300 0.056 0.000 1.097 147 M CB -0.122 32.506 32.600 0.046 0.000 1.382 147 M HN 0.080 nan 8.290 nan 0.000 0.413 148 R N -1.122 119.340 120.500 -0.063 0.000 2.265 148 R HA 0.061 4.399 4.340 -0.003 0.000 0.194 148 R C 1.950 178.163 176.300 -0.145 0.000 0.931 148 R CA 1.094 57.138 56.100 -0.093 0.000 1.032 148 R CB 0.157 30.402 30.300 -0.091 0.000 0.980 148 R HN 0.462 nan 8.270 nan 0.000 0.497 149 S N -0.517 115.042 115.700 -0.234 0.000 2.559 149 S HA 0.079 4.547 4.470 -0.003 0.000 0.226 149 S C 0.136 174.658 174.600 -0.131 0.000 1.030 149 S CA -0.404 57.641 58.200 -0.259 0.000 0.956 149 S CB 0.642 63.491 63.200 -0.585 0.000 0.900 149 S HN 0.051 nan 8.310 nan 0.000 0.510 150 E N 1.144 121.323 120.200 -0.035 0.000 2.246 150 E HA 0.407 4.755 4.350 -0.003 0.000 0.266 150 E C 0.668 177.285 176.600 0.028 0.000 0.880 150 E CA -0.545 55.883 56.400 0.046 0.000 0.762 150 E CB 1.405 31.234 29.700 0.216 0.000 1.180 150 E HN 0.046 nan 8.360 nan 0.000 0.416 151 Q N 2.859 122.661 119.800 0.004 0.000 2.061 151 Q HA -0.036 4.302 4.340 -0.003 0.000 0.204 151 Q C 0.350 176.345 176.000 -0.009 0.000 0.984 151 Q CA 0.993 56.791 55.803 -0.008 0.000 0.846 151 Q CB -0.191 28.538 28.738 -0.015 0.000 0.902 151 Q HN 0.565 nan 8.270 nan 0.000 0.421 152 L N 3.439 124.656 121.223 -0.011 0.000 2.530 152 L HA 0.092 4.430 4.340 -0.003 0.000 0.273 152 L C -2.089 174.755 176.870 -0.043 0.000 1.141 152 L CA -1.534 53.289 54.840 -0.028 0.000 0.905 152 L CB -0.283 41.755 42.059 -0.035 0.000 1.202 152 L HN -0.105 nan 8.230 nan 0.000 0.473 153 P HA -0.018 nan 4.420 nan 0.000 0.263 153 P C -0.666 176.568 177.300 -0.110 0.000 1.175 153 P CA 0.540 63.605 63.100 -0.059 0.000 0.761 153 P CB 0.553 32.222 31.700 -0.052 0.000 0.794 154 T N 4.229 118.691 114.554 -0.154 0.000 2.952 154 T HA 0.519 4.867 4.350 -0.003 0.000 0.305 154 T C -0.640 173.919 174.700 -0.235 0.000 1.064 154 T CA -0.802 61.125 62.100 -0.288 0.000 1.008 154 T CB 1.354 69.812 68.868 -0.683 0.000 1.078 154 T HN 0.159 nan 8.240 nan 0.000 0.459 155 R N 2.072 122.451 120.500 -0.202 0.000 2.686 155 R HA 0.681 5.019 4.340 -0.003 0.000 0.283 155 R C -1.342 174.761 176.300 -0.327 0.000 0.978 155 R CA -0.792 55.160 56.100 -0.246 0.000 0.897 155 R CB 2.052 32.287 30.300 -0.109 0.000 1.192 155 R HN 0.549 nan 8.270 nan 0.000 0.457 156 L N 2.763 123.646 121.223 -0.565 0.000 2.386 156 L HA 0.603 4.941 4.340 -0.003 0.000 0.271 156 L C -1.056 175.369 176.870 -0.742 0.000 0.993 156 L CA -0.784 53.809 54.840 -0.410 0.000 0.819 156 L CB 1.550 43.519 42.059 -0.150 0.000 1.294 156 L HN 0.398 nan 8.230 nan 0.000 0.414 157 F N 3.530 123.497 119.950 0.030 0.000 2.507 157 F HA 0.608 5.133 4.527 -0.003 0.000 0.328 157 F C -0.132 175.690 175.800 0.036 0.000 1.136 157 F CA -0.499 57.520 58.000 0.032 0.000 0.930 157 F CB 1.599 40.621 39.000 0.036 0.000 1.166 157 F HN 0.140 nan 8.300 nan 0.000 0.436 158 I N 4.540 125.192 120.570 0.136 0.000 2.466 158 I HA 0.555 4.724 4.170 -0.003 0.000 0.289 158 I C -0.656 175.512 176.117 0.085 0.000 1.026 158 I CA -0.885 60.473 61.300 0.096 0.000 1.078 158 I CB 1.764 39.793 38.000 0.048 0.000 1.249 158 I HN 0.462 nan 8.210 nan 0.000 0.429 159 R N 3.444 123.991 120.500 0.079 0.000 2.686 159 R HA 0.723 5.061 4.340 -0.003 0.000 0.286 159 R C -0.733 175.596 176.300 0.049 0.000 0.969 159 R CA -0.737 55.401 56.100 0.063 0.000 0.898 159 R CB 2.318 32.657 30.300 0.066 0.000 1.183 159 R HN 0.776 nan 8.270 nan 0.000 0.456 160 T N -1.973 112.604 114.554 0.039 0.000 2.903 160 T HA 0.879 5.227 4.350 -0.003 0.000 0.299 160 T C 0.039 174.758 174.700 0.030 0.000 1.093 160 T CA -0.572 61.548 62.100 0.033 0.000 1.002 160 T CB 2.721 71.603 68.868 0.024 0.000 1.127 160 T HN 0.732 nan 8.240 nan 0.000 0.488 161 G N 0.747 109.565 108.800 0.030 0.000 2.340 161 G HA2 0.496 4.455 3.960 -0.003 0.000 0.299 161 G HA3 0.496 4.455 3.960 -0.003 0.000 0.299 161 G C -2.274 172.643 174.900 0.029 0.000 1.291 161 G CA -0.791 44.326 45.100 0.028 0.000 0.841 161 G HN 0.776 nan 8.290 nan 0.000 0.500 162 D N -0.461 119.955 120.400 0.027 0.000 2.252 162 D HA 0.604 5.242 4.640 -0.003 0.000 0.245 162 D C -0.795 175.521 176.300 0.026 0.000 1.009 162 D CA -0.165 53.851 54.000 0.027 0.000 0.870 162 D CB 2.582 43.396 40.800 0.025 0.000 1.251 162 D HN 0.221 nan 8.370 nan 0.000 0.460 163 V N 1.838 121.769 119.914 0.027 0.000 2.569 163 V HA 0.141 4.260 4.120 -0.003 0.000 0.301 163 V C -0.636 175.472 176.094 0.024 0.000 1.044 163 V CA -0.783 61.533 62.300 0.027 0.000 0.874 163 V CB 1.820 33.663 31.823 0.033 0.000 1.002 163 V HN 0.589 nan 8.190 nan 0.000 0.424 164 D N 3.764 124.176 120.400 0.020 0.000 2.800 164 D HA -0.167 4.471 4.640 -0.003 0.000 0.232 164 D C 1.401 177.711 176.300 0.017 0.000 1.137 164 D CA 1.983 55.993 54.000 0.017 0.000 0.718 164 D CB -1.209 39.601 40.800 0.016 0.000 1.084 164 D HN 1.512 nan 8.370 nan 0.000 0.432 165 G N -1.021 107.789 108.800 0.018 0.000 2.196 165 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.268 165 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.268 165 G C 0.468 175.381 174.900 0.021 0.000 0.975 165 G CA 1.268 46.378 45.100 0.018 0.000 0.648 165 G HN 0.529 nan 8.290 nan 0.000 0.538 166 K N 1.342 121.755 120.400 0.022 0.000 2.095 166 K HA 0.546 4.864 4.320 -0.003 0.000 0.252 166 K C -2.245 174.374 176.600 0.031 0.000 0.977 166 K CA -2.011 54.292 56.287 0.026 0.000 0.900 166 K CB 1.613 34.127 32.500 0.024 0.000 1.060 166 K HN 0.024 nan 8.250 nan 0.000 0.449 167 P HA 0.093 nan 4.420 nan 0.000 0.271 167 P C -1.423 175.899 177.300 0.038 0.000 1.216 167 P CA -0.178 62.945 63.100 0.038 0.000 0.771 167 P CB 1.163 32.891 31.700 0.046 0.000 0.864 168 A N 2.164 125.006 122.820 0.037 0.000 2.515 168 A HA 0.817 5.135 4.320 -0.003 0.000 0.298 168 A C -1.232 176.376 177.584 0.041 0.000 1.059 168 A CA -0.485 51.576 52.037 0.041 0.000 0.698 168 A CB 1.833 20.859 19.000 0.042 0.000 1.289 168 A HN 0.647 nan 8.150 nan 0.000 0.404 169 A N 0.184 123.031 122.820 0.045 0.000 2.609 169 A HA 1.005 5.323 4.320 -0.003 0.000 0.291 169 A C -0.188 177.429 177.584 0.056 0.000 1.096 169 A CA -0.101 51.963 52.037 0.045 0.000 0.684 169 A CB 1.437 20.459 19.000 0.037 0.000 1.282 169 A HN 2.503 nan 8.150 nan 0.000 0.412 170 G N -1.555 107.282 108.800 0.061 0.000 2.608 170 G HA2 0.869 4.827 3.960 -0.003 0.000 0.291 170 G HA3 0.869 4.827 3.960 -0.003 0.000 0.291 170 G C -0.474 174.479 174.900 0.088 0.000 1.425 170 G CA 0.175 45.320 45.100 0.075 0.000 0.787 170 G HN 2.032 nan 8.290 nan 0.000 0.484 171 G N -1.300 107.565 108.800 0.108 0.000 2.506 171 G HA2 0.650 4.608 3.960 -0.003 0.000 0.292 171 G HA3 0.650 4.608 3.960 -0.003 0.000 0.292 171 G C -1.234 173.769 174.900 0.172 0.000 1.425 171 G CA -0.753 44.431 45.100 0.140 0.000 0.788 171 G HN 0.675 nan 8.290 nan 0.000 0.490 172 M N -0.048 119.699 119.600 0.245 0.000 2.593 172 M HA 0.697 5.175 4.480 -0.003 0.000 0.290 172 M C -1.169 175.338 176.300 0.345 0.000 1.244 172 M CA -0.773 54.689 55.300 0.269 0.000 0.857 172 M CB 3.022 35.756 32.600 0.223 0.000 1.738 172 M HN 0.550 nan 8.290 nan 0.000 0.461 173 L N 1.716 123.085 121.223 0.243 0.000 2.409 173 L HA 0.805 5.144 4.340 -0.003 0.000 0.262 173 L C -2.193 174.765 176.870 0.148 0.000 0.992 173 L CA -0.658 54.282 54.840 0.168 0.000 0.817 173 L CB 2.215 44.291 42.059 0.027 0.000 1.350 173 L HN 0.727 nan 8.230 nan 0.000 0.411 174 L N 4.012 125.314 121.223 0.132 0.000 2.410 174 L HA 0.594 4.932 4.340 -0.003 0.000 0.270 174 L C -1.052 175.803 176.870 -0.025 0.000 0.983 174 L CA -0.343 54.547 54.840 0.085 0.000 0.822 174 L CB 2.028 44.166 42.059 0.131 0.000 1.285 174 L HN 0.637 nan 8.230 nan 0.000 0.409 175 Q N 2.061 121.837 119.800 -0.039 0.000 2.271 175 Q HA 0.440 4.778 4.340 -0.003 0.000 0.268 175 Q C -1.327 174.649 176.000 -0.039 0.000 1.021 175 Q CA -0.655 55.099 55.803 -0.081 0.000 0.802 175 Q CB 2.966 31.629 28.738 -0.124 0.000 1.282 175 Q HN 0.415 nan 8.270 nan 0.000 0.431 176 V N 4.536 124.424 119.914 -0.043 0.000 2.788 176 V HA -0.004 4.114 4.120 -0.003 0.000 0.307 176 V C 0.680 176.765 176.094 -0.015 0.000 1.069 176 V CA 0.497 62.786 62.300 -0.017 0.000 1.173 176 V CB 0.566 32.374 31.823 -0.025 0.000 0.925 176 V HN 0.822 nan 8.190 nan 0.000 0.492 177 M N 5.906 125.509 119.600 0.006 0.000 2.283 177 M HA 0.416 4.895 4.480 -0.003 0.000 0.314 177 M C -2.179 174.115 176.300 -0.009 0.000 1.153 177 M CA -2.088 53.211 55.300 -0.001 0.000 1.084 177 M CB 0.628 33.238 32.600 0.017 0.000 1.468 177 M HN 0.396 nan 8.290 nan 0.000 0.474 178 P HA 0.300 nan 4.420 nan 0.000 0.284 178 P C -0.947 176.342 177.300 -0.018 0.000 1.253 178 P CA -0.475 62.606 63.100 -0.031 0.000 0.800 178 P CB 0.348 32.016 31.700 -0.054 0.000 0.961 179 A N 2.786 125.599 122.820 -0.012 0.000 2.616 179 A HA -0.135 4.183 4.320 -0.003 0.000 0.234 179 A C 1.661 179.247 177.584 0.002 0.000 1.024 179 A CA 0.277 52.315 52.037 0.002 0.000 0.758 179 A CB -0.192 18.812 19.000 0.006 0.000 0.939 179 A HN 0.703 nan 8.150 nan 0.000 0.510 180 Q N 2.074 121.881 119.800 0.011 0.000 2.020 180 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 180 Q C 1.425 177.432 176.000 0.012 0.000 0.982 180 Q CA 2.252 58.061 55.803 0.011 0.000 0.838 180 Q CB -0.343 28.404 28.738 0.015 0.000 0.899 180 Q HN 0.899 nan 8.270 nan 0.000 0.423 181 N N 1.201 119.912 118.700 0.017 0.000 2.111 181 N HA -0.182 4.556 4.740 -0.003 0.000 0.197 181 N C 0.459 175.986 175.510 0.027 0.000 1.011 181 N CA 1.239 54.303 53.050 0.023 0.000 0.880 181 N CB -0.786 37.717 38.487 0.026 0.000 1.031 181 N HN 0.313 nan 8.380 nan 0.000 0.444 182 A N 1.515 124.348 122.820 0.023 0.000 2.513 182 A HA 0.049 4.367 4.320 -0.003 0.000 0.274 182 A C 0.559 178.160 177.584 0.028 0.000 1.115 182 A CA 0.049 52.103 52.037 0.028 0.000 0.792 182 A CB -0.169 18.826 19.000 -0.008 0.000 1.053 182 A HN 0.237 nan 8.150 nan 0.000 0.515 183 Q N 1.723 121.557 119.800 0.056 0.000 2.205 183 Q HA 0.381 4.720 4.340 -0.003 0.000 0.249 183 Q C 0.880 176.932 176.000 0.085 0.000 0.948 183 Q CA -0.090 55.746 55.803 0.055 0.000 0.895 183 Q CB 1.272 30.043 28.738 0.056 0.000 1.249 183 Q HN 0.722 nan 8.270 nan 0.000 0.458 184 Q N 1.562 121.405 119.800 0.072 0.000 2.049 184 Q HA -0.096 4.242 4.340 -0.003 0.000 0.198 184 Q C 0.553 176.645 176.000 0.153 0.000 0.971 184 Q CA 2.277 58.140 55.803 0.102 0.000 0.833 184 Q CB -0.063 28.715 28.738 0.065 0.000 0.896 184 Q HN 0.832 nan 8.270 nan 0.000 0.434 185 D N 0.073 120.539 120.400 0.109 0.000 2.263 185 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 185 D C 0.919 177.297 176.300 0.131 0.000 0.971 185 D CA 1.069 55.131 54.000 0.104 0.000 0.867 185 D CB -0.077 40.761 40.800 0.063 0.000 0.929 185 D HN 0.368 nan 8.370 nan 0.000 0.492 186 D N -0.728 119.757 120.400 0.142 0.000 2.110 186 D HA -0.086 4.553 4.640 -0.003 0.000 0.202 186 D C 1.666 178.080 176.300 0.191 0.000 0.975 186 D CA 0.326 54.422 54.000 0.160 0.000 0.839 186 D CB -0.419 40.457 40.800 0.127 0.000 0.996 186 D HN 0.123 nan 8.370 nan 0.000 0.464 187 F N 1.773 121.755 119.950 0.054 0.000 2.091 187 F HA -0.222 4.303 4.527 -0.003 0.000 0.299 187 F C 1.587 177.410 175.800 0.038 0.000 1.103 187 F CA 1.602 59.620 58.000 0.031 0.000 1.228 187 F CB -0.252 38.761 39.000 0.022 0.000 0.984 187 F HN -0.162 nan 8.300 nan 0.000 0.477 188 D N -1.449 119.026 120.400 0.124 0.000 2.178 188 D HA -0.207 4.431 4.640 -0.003 0.000 0.201 188 D C 2.026 178.325 176.300 -0.003 0.000 0.980 188 D CA 1.674 55.695 54.000 0.035 0.000 0.842 188 D CB -0.372 40.499 40.800 0.118 0.000 0.948 188 D HN 0.495 nan 8.370 nan 0.000 0.472 189 H N 0.237 119.289 119.070 -0.030 0.000 2.326 189 H HA 0.048 4.602 4.556 -0.003 0.000 0.301 189 H C 1.998 177.296 175.328 -0.050 0.000 1.081 189 H CA 1.179 57.212 56.048 -0.025 0.000 1.334 189 H CB -0.484 29.277 29.762 -0.002 0.000 1.385 189 H HN 0.074 nan 8.280 nan 0.000 0.504 190 L N -0.113 120.942 121.223 -0.280 0.000 2.043 190 L HA -0.241 4.097 4.340 -0.003 0.000 0.212 190 L C 2.795 179.505 176.870 -0.267 0.000 1.075 190 L CA 1.266 55.919 54.840 -0.312 0.000 0.752 190 L CB -0.782 41.114 42.059 -0.272 0.000 0.891 190 L HN 0.508 nan 8.230 nan 0.000 0.432 191 A N -0.577 122.045 122.820 -0.331 0.000 1.877 191 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 191 A C 2.321 179.811 177.584 -0.156 0.000 1.186 191 A CA 2.375 54.253 52.037 -0.266 0.000 0.620 191 A CB -0.973 17.834 19.000 -0.322 0.000 0.822 191 A HN 0.408 nan 8.150 nan 0.000 0.443 192 T N 0.233 114.704 114.554 -0.138 0.000 2.746 192 T HA -0.120 4.229 4.350 -0.003 0.000 0.267 192 T C 1.852 176.492 174.700 -0.101 0.000 1.039 192 T CA 1.339 63.389 62.100 -0.084 0.000 1.142 192 T CB -0.380 68.469 68.868 -0.032 0.000 0.866 192 T HN 0.356 nan 8.240 nan 0.000 0.444 193 L N 0.610 121.728 121.223 -0.176 0.000 1.994 193 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 193 L C 2.721 179.528 176.870 -0.105 0.000 1.071 193 L CA 1.522 56.267 54.840 -0.159 0.000 0.745 193 L CB -0.752 41.152 42.059 -0.260 0.000 0.892 193 L HN 0.264 nan 8.230 nan 0.000 0.431 194 T N -0.956 113.564 114.554 -0.057 0.000 2.737 194 T HA -0.244 4.104 4.350 -0.003 0.000 0.269 194 T C 1.612 176.271 174.700 -0.069 0.000 1.040 194 T CA 1.603 63.681 62.100 -0.036 0.000 1.142 194 T CB -0.213 68.681 68.868 0.043 0.000 0.861 194 T HN 0.277 nan 8.240 nan 0.000 0.456 195 E N 1.413 121.573 120.200 -0.066 0.000 2.409 195 E HA -0.078 4.270 4.350 -0.003 0.000 0.198 195 E C 2.084 178.651 176.600 -0.056 0.000 1.024 195 E CA 1.063 57.430 56.400 -0.055 0.000 0.861 195 E CB -0.540 29.133 29.700 -0.046 0.000 0.788 195 E HN 0.603 nan 8.360 nan 0.000 0.521 196 T N -1.683 112.830 114.554 -0.067 0.000 3.215 196 T HA 0.016 4.364 4.350 -0.003 0.000 0.254 196 T C 0.709 175.365 174.700 -0.075 0.000 1.149 196 T CA -0.301 61.763 62.100 -0.060 0.000 1.042 196 T CB -0.471 68.363 68.868 -0.057 0.000 0.966 196 T HN 0.073 nan 8.240 nan 0.000 0.534 197 I N 2.200 122.717 120.570 -0.088 0.000 2.496 197 I HA 0.297 4.465 4.170 -0.003 0.000 0.285 197 I C -0.056 176.018 176.117 -0.072 0.000 1.080 197 I CA -0.825 60.416 61.300 -0.099 0.000 1.404 197 I CB 0.599 38.532 38.000 -0.112 0.000 1.403 197 I HN 0.119 nan 8.210 nan 0.000 0.539 198 K N 5.080 125.437 120.400 -0.071 0.000 2.143 198 K HA 0.303 4.622 4.320 -0.003 0.000 0.272 198 K C 1.190 177.757 176.600 -0.054 0.000 1.001 198 K CA -0.416 55.839 56.287 -0.055 0.000 0.915 198 K CB 0.900 33.370 32.500 -0.050 0.000 1.047 198 K HN 0.636 nan 8.250 nan 0.000 0.458 199 T N 1.123 115.651 114.554 -0.042 0.000 2.624 199 T HA -0.276 4.072 4.350 -0.003 0.000 0.268 199 T C 1.645 176.319 174.700 -0.042 0.000 1.041 199 T CA 1.921 63.998 62.100 -0.038 0.000 1.159 199 T CB -0.162 68.688 68.868 -0.029 0.000 0.863 199 T HN 0.778 nan 8.240 nan 0.000 0.434 200 E N 0.916 121.091 120.200 -0.041 0.000 2.085 200 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 200 E C 2.082 178.650 176.600 -0.055 0.000 0.994 200 E CA 1.410 57.785 56.400 -0.042 0.000 0.801 200 E CB -0.048 29.630 29.700 -0.036 0.000 0.743 200 E HN 0.639 nan 8.360 nan 0.000 0.453 201 E N 0.194 120.354 120.200 -0.067 0.000 2.047 201 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 201 E C 2.160 178.702 176.600 -0.096 0.000 0.987 201 E CA 0.928 57.273 56.400 -0.092 0.000 0.799 201 E CB -0.116 29.517 29.700 -0.113 0.000 0.752 201 E HN 0.204 nan 8.360 nan 0.000 0.449 202 L N 0.743 121.915 121.223 -0.084 0.000 2.093 202 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 202 L C 1.923 178.757 176.870 -0.059 0.000 1.085 202 L CA 1.556 56.350 54.840 -0.076 0.000 0.755 202 L CB -0.070 41.952 42.059 -0.062 0.000 0.904 202 L HN 0.109 nan 8.230 nan 0.000 0.435 203 L N -1.658 119.535 121.223 -0.050 0.000 2.509 203 L HA 0.024 4.362 4.340 -0.003 0.000 0.222 203 L C 1.915 178.762 176.870 -0.039 0.000 1.123 203 L CA 1.053 55.870 54.840 -0.039 0.000 0.856 203 L CB -0.722 41.318 42.059 -0.031 0.000 0.985 203 L HN 0.447 nan 8.230 nan 0.000 0.456 204 T N -3.757 110.768 114.554 -0.047 0.000 2.964 204 T HA 0.273 4.621 4.350 -0.003 0.000 0.249 204 T C 0.708 175.378 174.700 -0.051 0.000 1.000 204 T CA -0.235 61.839 62.100 -0.042 0.000 0.992 204 T CB 0.022 68.867 68.868 -0.038 0.000 1.087 204 T HN -0.025 nan 8.240 nan 0.000 0.489 205 L N 2.153 123.332 121.223 -0.073 0.000 2.399 205 L HA 0.531 4.869 4.340 -0.003 0.000 0.266 205 L C -2.330 174.486 176.870 -0.090 0.000 1.114 205 L CA -2.503 52.281 54.840 -0.093 0.000 0.804 205 L CB 0.098 42.068 42.059 -0.149 0.000 1.146 205 L HN -0.031 nan 8.230 nan 0.000 0.451 206 P HA 0.057 nan 4.420 nan 0.000 0.269 206 P C 0.145 177.389 177.300 -0.094 0.000 1.215 206 P CA -0.137 62.927 63.100 -0.061 0.000 0.780 206 P CB 0.785 32.466 31.700 -0.032 0.000 0.898 207 A N 2.553 125.339 122.820 -0.057 0.000 1.865 207 A HA -0.270 4.049 4.320 -0.003 0.000 0.217 207 A C 1.904 179.444 177.584 -0.074 0.000 1.191 207 A CA 2.216 54.221 52.037 -0.054 0.000 0.623 207 A CB -1.643 17.351 19.000 -0.010 0.000 0.826 207 A HN 0.689 nan 8.150 nan 0.000 0.444 208 N N -0.866 117.813 118.700 -0.036 0.000 2.094 208 N HA -0.233 4.505 4.740 -0.003 0.000 0.191 208 N C 1.929 177.318 175.510 -0.202 0.000 1.023 208 N CA 1.489 54.540 53.050 0.001 0.000 0.857 208 N CB -0.166 38.385 38.487 0.106 0.000 1.013 208 N HN 0.777 nan 8.380 nan 0.000 0.426 209 E N 0.883 120.843 120.200 -0.400 0.000 2.106 209 E HA -0.129 4.219 4.350 -0.003 0.000 0.192 209 E C 1.831 177.844 176.600 -0.978 0.000 0.984 209 E CA 0.732 56.463 56.400 -1.115 0.000 0.806 209 E CB 0.148 29.455 29.700 -0.654 0.000 0.750 209 E HN 0.074 nan 8.360 nan 0.000 0.458 210 V N 1.294 120.910 119.914 -0.496 0.000 2.343 210 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 210 V C 2.388 178.264 176.094 -0.363 0.000 1.051 210 V CA 1.554 63.627 62.300 -0.379 0.000 1.036 210 V CB -0.407 31.281 31.823 -0.224 0.000 0.654 210 V HN 0.368 nan 8.190 nan 0.000 0.451 211 L N -0.238 120.837 121.223 -0.247 0.000 2.072 211 L HA -0.153 4.186 4.340 -0.003 0.000 0.205 211 L C 2.629 179.515 176.870 0.027 0.000 1.079 211 L CA 2.037 56.838 54.840 -0.065 0.000 0.752 211 L CB -0.703 41.420 42.059 0.106 0.000 0.906 211 L HN 0.635 nan 8.230 nan 0.000 0.436 212 W N 0.280 121.605 121.300 0.041 0.000 2.467 212 W HA -0.051 4.608 4.660 -0.002 0.000 0.275 212 W C 2.008 178.591 176.519 0.107 0.000 1.239 212 W CA -0.081 57.321 57.345 0.094 0.000 1.266 212 W CB -0.751 28.754 29.460 0.074 0.000 1.112 212 W HN 0.056 nan 8.180 nan 0.000 0.576 213 R N 0.822 121.294 120.500 -0.047 0.000 2.115 213 R HA -0.033 4.305 4.340 -0.003 0.000 0.230 213 R C 2.398 178.718 176.300 0.032 0.000 1.111 213 R CA 1.505 57.611 56.100 0.009 0.000 0.976 213 R CB -0.271 29.828 30.300 -0.335 0.000 0.870 213 R HN 0.278 nan 8.270 nan 0.000 0.445 214 L N -1.711 119.386 121.223 -0.210 0.000 2.200 214 L HA 0.004 4.342 4.340 -0.003 0.000 0.200 214 L C 0.798 177.495 176.870 -0.289 0.000 1.072 214 L CA 0.787 55.368 54.840 -0.432 0.000 0.787 214 L CB 0.196 41.610 42.059 -1.074 0.000 0.957 214 L HN 0.188 nan 8.230 nan 0.000 0.459 215 Y N -0.998 119.327 120.300 0.041 0.000 2.720 215 Y HA 0.115 4.664 4.550 -0.003 0.000 0.277 215 Y C 1.993 177.892 175.900 -0.002 0.000 1.144 215 Y CA -0.646 57.444 58.100 -0.016 0.000 1.221 215 Y CB -0.296 38.163 38.460 -0.001 0.000 1.163 215 Y HN 0.221 nan 8.280 nan 0.000 0.537 216 H N -0.453 118.758 119.070 0.236 0.000 2.456 216 H HA -0.102 4.452 4.556 -0.003 0.000 0.296 216 H C 0.819 176.226 175.328 0.132 0.000 1.079 216 H CA 1.502 57.664 56.048 0.189 0.000 1.322 216 H CB 0.004 29.868 29.762 0.170 0.000 1.388 216 H HN 0.502 nan 8.280 nan 0.000 0.538 217 E N 0.817 120.812 120.200 -0.342 0.000 2.208 217 E HA -0.036 4.312 4.350 -0.003 0.000 0.193 217 E C 0.207 176.803 176.600 -0.006 0.000 0.988 217 E CA 0.365 56.691 56.400 -0.124 0.000 0.828 217 E CB 0.319 29.924 29.700 -0.158 0.000 0.763 217 E HN 0.591 nan 8.360 nan 0.000 0.478 218 E N 1.071 121.282 120.200 0.018 0.000 2.250 218 E HA 0.163 4.511 4.350 -0.003 0.000 0.269 218 E C -0.454 176.167 176.600 0.035 0.000 1.018 218 E CA -0.270 56.148 56.400 0.029 0.000 0.873 218 E CB 1.075 30.782 29.700 0.013 0.000 1.134 218 E HN 0.054 nan 8.360 nan 0.000 0.403 219 E N 1.111 121.323 120.200 0.020 0.000 2.194 219 E HA 0.330 4.679 4.350 -0.003 0.000 0.284 219 E C -1.265 175.336 176.600 0.002 0.000 1.035 219 E CA -0.425 55.986 56.400 0.018 0.000 0.836 219 E CB 0.825 30.533 29.700 0.014 0.000 1.070 219 E HN 0.094 nan 8.360 nan 0.000 0.401 220 V N 4.165 124.083 119.914 0.006 0.000 2.577 220 V HA 0.267 4.385 4.120 -0.003 0.000 0.303 220 V C -0.345 175.726 176.094 -0.039 0.000 1.042 220 V CA -0.863 61.429 62.300 -0.013 0.000 0.872 220 V CB 2.129 33.963 31.823 0.018 0.000 0.998 220 V HN 0.720 nan 8.190 nan 0.000 0.423 221 T N 4.323 118.825 114.554 -0.086 0.000 2.767 221 T HA 0.594 4.942 4.350 -0.003 0.000 0.284 221 T C -0.198 174.293 174.700 -0.348 0.000 0.973 221 T CA -0.325 61.642 62.100 -0.220 0.000 0.996 221 T CB 1.500 70.216 68.868 -0.253 0.000 0.927 221 T HN 0.365 nan 8.240 nan 0.000 0.456 222 V N 4.076 123.782 119.914 -0.346 0.000 2.547 222 V HA 0.515 4.633 4.120 -0.003 0.000 0.299 222 V C -0.891 174.943 176.094 -0.433 0.000 1.040 222 V CA -0.851 61.296 62.300 -0.255 0.000 0.913 222 V CB 0.998 32.781 31.823 -0.067 0.000 0.992 222 V HN 0.786 nan 8.190 nan 0.000 0.449 223 Y N 0.249 120.566 120.300 0.028 0.000 2.631 223 Y HA 0.447 4.995 4.550 -0.003 0.000 0.328 223 Y C 0.434 176.348 175.900 0.024 0.000 1.118 223 Y CA -1.283 56.831 58.100 0.023 0.000 1.206 223 Y CB 0.691 39.162 38.460 0.018 0.000 1.337 223 Y HN 0.524 nan 8.280 nan 0.000 0.515 224 D N 3.250 123.763 120.400 0.189 0.000 2.450 224 D HA 0.078 4.716 4.640 -0.003 0.000 0.247 224 D C -1.985 174.373 176.300 0.097 0.000 1.162 224 D CA -0.664 53.401 54.000 0.108 0.000 0.879 224 D CB 0.188 41.039 40.800 0.086 0.000 1.163 224 D HN 0.286 nan 8.370 nan 0.000 0.472 225 P HA 0.049 nan 4.420 nan 0.000 0.271 225 P C -0.636 176.693 177.300 0.047 0.000 1.233 225 P CA -0.304 62.832 63.100 0.059 0.000 0.789 225 P CB 1.000 32.728 31.700 0.047 0.000 0.951 226 Q N 0.578 120.402 119.800 0.039 0.000 2.330 226 Q HA 0.203 4.541 4.340 -0.003 0.000 0.269 226 Q C -0.928 175.088 176.000 0.027 0.000 1.022 226 Q CA -0.717 55.104 55.803 0.030 0.000 0.796 226 Q CB 1.371 30.124 28.738 0.025 0.000 1.271 226 Q HN 0.388 nan 8.270 nan 0.000 0.450 227 D N 2.106 122.521 120.400 0.025 0.000 2.389 227 D HA 0.110 4.748 4.640 -0.003 0.000 0.247 227 D C -0.543 175.773 176.300 0.026 0.000 1.128 227 D CA 0.176 54.191 54.000 0.025 0.000 0.884 227 D CB 1.299 42.114 40.800 0.025 0.000 1.194 227 D HN 0.167 nan 8.370 nan 0.000 0.441 228 V N 2.988 122.920 119.914 0.030 0.000 2.394 228 V HA 0.274 4.392 4.120 -0.003 0.000 0.282 228 V C 0.438 176.561 176.094 0.048 0.000 1.031 228 V CA -0.394 61.927 62.300 0.035 0.000 0.881 228 V CB 1.276 33.120 31.823 0.034 0.000 0.982 228 V HN 0.550 nan 8.190 nan 0.000 0.451 229 E N 4.165 124.398 120.200 0.056 0.000 2.416 229 E HA 0.525 4.873 4.350 -0.003 0.000 0.273 229 E C -1.218 175.461 176.600 0.131 0.000 0.935 229 E CA -0.920 55.533 56.400 0.088 0.000 0.784 229 E CB 2.274 32.013 29.700 0.065 0.000 1.301 229 E HN 0.382 nan 8.360 nan 0.000 0.454 230 F N 1.462 121.413 119.950 0.001 0.000 2.443 230 F HA 0.270 4.796 4.527 -0.002 0.000 0.353 230 F C 0.270 176.071 175.800 0.001 0.000 1.101 230 F CA -0.549 57.451 58.000 0.000 0.000 1.226 230 F CB 0.990 39.990 39.000 0.000 0.000 1.140 230 F HN 0.380 nan 8.300 nan 0.000 0.557 231 K N 7.233 127.190 120.400 -0.739 0.000 2.219 231 K HA 0.216 4.534 4.320 -0.003 0.000 0.280 231 K C -0.842 175.266 176.600 -0.820 0.000 1.104 231 K CA -0.300 55.643 56.287 -0.573 0.000 0.925 231 K CB -0.190 32.080 32.500 -0.383 0.000 1.261 231 K HN 0.726 nan 8.250 nan 0.000 0.445 232 C N 2.855 121.895 119.300 -0.434 0.000 2.595 232 C HA 0.420 4.878 4.460 -0.003 0.000 0.384 232 C C 1.300 176.222 174.990 -0.112 0.000 1.289 232 C CA 0.277 59.179 59.018 -0.192 0.000 2.372 232 C CB 0.073 27.828 27.740 0.026 0.000 2.593 232 C HN 0.954 nan 8.230 nan 0.000 0.639 233 T N 1.414 115.954 114.554 -0.024 0.000 3.460 233 T HA 0.310 4.658 4.350 -0.003 0.000 0.304 233 T C -0.008 174.705 174.700 0.020 0.000 0.991 233 T CA -0.351 61.742 62.100 -0.012 0.000 0.975 233 T CB -0.786 68.074 68.868 -0.012 0.000 1.196 233 T HN 0.726 nan 8.240 nan 0.000 0.490 234 C N 0.000 119.322 119.300 0.036 0.000 2.653 234 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 234 C CA 0.000 59.041 59.018 0.037 0.000 1.963 234 C CB 0.000 27.771 27.740 0.052 0.000 2.134 234 C HN 0.000 nan 8.230 nan 0.000 0.568