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 3bhh_1_A DATA FIRST_RESID 9 DATA SEQUENCE SMTDEYQLYE DIGXXXXSVV RRCVKLCTGH EYAAKIINTK KLSARDHQKL DATA SEQUENCE EREARICRLL KHSNIVRLHD SISEEGFHYL VFDLVTGGEL FEDIVAREYY DATA SEQUENCE SEADASHCIQ QILEAVLHCH QMGVVHRDLK PENLLLASKC KGAAVKLADF DATA SEQUENCE GLAIEVQGDQ QAWFGFAGTP GYLSPEVLRK EAYGKPVDIW ACGVILYILL DATA SEQUENCE VGYPPFWDED QHKLYQQIKA GAYDFPSPEW DTVTPEAKNL INQMLTINPA DATA SEQUENCE KRITAHEALK HPWVCQRSTV ASMMHRQETV ECLKKFNARR KLK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.590 174.600 -0.017 0.000 1.055 9 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 9 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 10 M N 2.677 122.242 119.600 -0.059 0.000 2.195 10 M HA 0.054 4.533 4.480 -0.001 0.000 0.260 10 M C 1.861 178.093 176.300 -0.114 0.000 1.066 10 M CA 3.159 58.394 55.300 -0.107 0.000 1.089 10 M CB -0.863 31.417 32.600 -0.534 0.000 1.377 10 M HN 0.742 nan 8.290 nan 0.000 0.411 11 T N -1.675 112.800 114.554 -0.132 0.000 3.160 11 T HA 0.229 4.579 4.350 -0.001 0.000 0.257 11 T C 1.298 175.969 174.700 -0.048 0.000 1.147 11 T CA 1.468 63.511 62.100 -0.094 0.000 1.064 11 T CB -1.121 67.705 68.868 -0.071 0.000 0.949 11 T HN 0.677 nan 8.240 nan 0.000 0.526 12 D N 0.217 120.597 120.400 -0.032 0.000 2.489 12 D HA 0.234 4.873 4.640 -0.001 0.000 0.231 12 D C 1.751 178.025 176.300 -0.044 0.000 1.114 12 D CA 0.296 54.277 54.000 -0.032 0.000 0.842 12 D CB 0.019 40.803 40.800 -0.026 0.000 1.133 12 D HN 0.626 nan 8.370 nan 0.000 0.506 13 E N -1.491 118.685 120.200 -0.041 0.000 2.340 13 E HA 0.216 4.566 4.350 -0.001 0.000 0.198 13 E C -0.493 175.927 176.600 -0.300 0.000 0.961 13 E CA 0.042 56.354 56.400 -0.147 0.000 0.905 13 E CB 0.767 30.374 29.700 -0.155 0.000 0.884 13 E HN 0.614 nan 8.360 nan 0.000 0.491 14 Y N 0.309 120.557 120.300 -0.086 0.000 2.587 14 Y HA 0.407 4.956 4.550 -0.001 0.000 0.337 14 Y C -0.124 175.717 175.900 -0.098 0.000 1.065 14 Y CA -1.179 56.879 58.100 -0.070 0.000 1.126 14 Y CB 1.446 39.848 38.460 -0.098 0.000 1.279 14 Y HN -0.233 nan 8.280 nan 0.000 0.489 15 Q N 1.492 121.334 119.800 0.070 0.000 2.340 15 Q HA 0.567 4.906 4.340 -0.001 0.000 0.268 15 Q C -2.048 173.802 176.000 -0.249 0.000 1.031 15 Q CA -0.389 55.331 55.803 -0.138 0.000 0.804 15 Q CB 1.207 29.825 28.738 -0.200 0.000 1.286 15 Q HN 0.715 nan 8.270 nan 0.000 0.448 16 L N 4.862 125.890 121.223 -0.325 0.000 2.334 16 L HA 0.459 4.798 4.340 -0.001 0.000 0.277 16 L C -0.547 176.043 176.870 -0.467 0.000 1.075 16 L CA -0.385 54.305 54.840 -0.250 0.000 0.804 16 L CB 0.541 42.523 42.059 -0.129 0.000 1.174 16 L HN 0.799 nan 8.230 nan 0.000 0.438 17 Y N -0.144 120.178 120.300 0.036 0.000 3.338 17 Y HA 0.281 4.831 4.550 -0.001 0.000 0.293 17 Y C 0.261 176.178 175.900 0.028 0.000 1.809 17 Y CA -0.846 57.271 58.100 0.029 0.000 0.882 17 Y CB 0.241 38.718 38.460 0.029 0.000 1.367 17 Y HN 0.488 nan 8.280 nan 0.000 0.672 18 E N 1.635 121.962 120.200 0.211 0.000 2.373 18 E HA 0.207 4.556 4.350 -0.001 0.000 0.263 18 E C -0.816 175.839 176.600 0.092 0.000 1.073 18 E CA 0.203 56.673 56.400 0.116 0.000 0.894 18 E CB 0.130 29.884 29.700 0.090 0.000 1.008 18 E HN 0.644 nan 8.360 nan 0.000 0.420 19 D N 1.179 121.619 120.400 0.067 0.000 2.425 19 D HA 0.462 5.101 4.640 -0.001 0.000 0.247 19 D C 0.482 176.813 176.300 0.052 0.000 1.147 19 D CA 0.520 54.554 54.000 0.057 0.000 0.879 19 D CB 0.136 40.962 40.800 0.044 0.000 1.179 19 D HN 0.700 nan 8.370 nan 0.000 0.456 20 I N -0.037 120.564 120.570 0.053 0.000 2.918 20 I HA 0.930 5.099 4.170 -0.001 0.000 0.316 20 I C 1.616 177.749 176.117 0.027 0.000 1.001 20 I CA -0.217 61.109 61.300 0.043 0.000 1.142 20 I CB 0.715 38.748 38.000 0.054 0.000 1.356 20 I HN 1.924 nan 8.210 nan 0.000 0.524 27 V N 1.171 121.115 119.914 0.050 0.000 2.963 27 V HA 0.521 4.640 4.120 -0.001 0.000 0.306 27 V C 0.048 176.179 176.094 0.061 0.000 1.077 27 V CA -0.277 62.052 62.300 0.049 0.000 1.124 27 V CB 1.190 33.041 31.823 0.047 0.000 0.987 27 V HN 0.814 nan 8.190 nan 0.000 0.487 28 V N 5.235 125.185 119.914 0.062 0.000 2.447 28 V HA 0.488 4.607 4.120 -0.001 0.000 0.292 28 V C -0.082 176.062 176.094 0.082 0.000 1.021 28 V CA -0.688 61.661 62.300 0.082 0.000 0.850 28 V CB 1.469 33.333 31.823 0.068 0.000 1.005 28 V HN 0.842 nan 8.190 nan 0.000 0.426 29 R N 2.887 123.446 120.500 0.098 0.000 2.514 29 R HA 0.580 4.919 4.340 -0.001 0.000 0.301 29 R C -0.145 176.232 176.300 0.127 0.000 0.962 29 R CA -0.915 55.243 56.100 0.098 0.000 0.882 29 R CB 2.452 32.798 30.300 0.076 0.000 1.143 29 R HN 0.609 nan 8.270 nan 0.000 0.452 30 R N 1.945 122.531 120.500 0.143 0.000 2.491 30 R HA 0.165 4.504 4.340 -0.001 0.000 0.283 30 R C -0.427 176.022 176.300 0.248 0.000 1.072 30 R CA 0.013 56.218 56.100 0.176 0.000 1.048 30 R CB 0.290 30.675 30.300 0.142 0.000 0.983 30 R HN 0.820 nan 8.270 nan 0.000 0.450 31 C N 0.950 120.412 119.300 0.269 0.000 3.154 31 C HA 0.806 5.265 4.460 -0.001 0.000 0.312 31 C C -0.782 174.441 174.990 0.388 0.000 1.349 31 C CA -0.994 58.215 59.018 0.319 0.000 1.518 31 C CB 1.240 29.106 27.740 0.209 0.000 1.934 31 C HN 0.483 nan 8.230 nan 0.000 0.462 32 V N 1.490 121.650 119.914 0.410 0.000 2.540 32 V HA 0.461 4.581 4.120 -0.001 0.000 0.302 32 V C -0.102 176.145 176.094 0.256 0.000 1.035 32 V CA -0.390 62.099 62.300 0.316 0.000 0.873 32 V CB 1.698 33.680 31.823 0.265 0.000 0.992 32 V HN 0.928 nan 8.190 nan 0.000 0.428 33 K N 3.600 124.117 120.400 0.194 0.000 2.338 33 K HA 0.335 4.654 4.320 -0.001 0.000 0.290 33 K C 0.978 177.503 176.600 -0.125 0.000 1.069 33 K CA -0.206 55.966 56.287 -0.191 0.000 0.941 33 K CB 0.476 32.884 32.500 -0.152 0.000 1.023 33 K HN 0.625 nan 8.250 nan 0.000 0.477 34 L N 3.268 124.395 121.223 -0.161 0.000 1.990 34 L HA -0.349 3.990 4.340 -0.001 0.000 0.213 34 L C 2.563 179.380 176.870 -0.087 0.000 1.072 34 L CA 1.548 56.334 54.840 -0.090 0.000 0.755 34 L CB -0.826 41.184 42.059 -0.082 0.000 0.889 34 L HN 0.862 nan 8.230 nan 0.000 0.432 35 C N -2.014 117.226 119.300 -0.101 0.000 2.422 35 C HA -0.087 4.372 4.460 -0.001 0.000 0.279 35 C C 2.760 177.719 174.990 -0.052 0.000 1.305 35 C CA 0.868 59.846 59.018 -0.066 0.000 1.757 35 C CB -1.600 26.105 27.740 -0.059 0.000 1.962 35 C HN 0.668 nan 8.230 nan 0.000 0.499 36 T N -3.661 110.865 114.554 -0.048 0.000 3.023 36 T HA 0.445 4.794 4.350 -0.001 0.000 0.249 36 T C 1.800 176.327 174.700 -0.289 0.000 1.050 36 T CA 1.294 63.363 62.100 -0.050 0.000 1.088 36 T CB -0.247 68.729 68.868 0.179 0.000 0.946 36 T HN 1.599 nan 8.240 nan 0.000 0.480 37 G N 1.143 109.810 108.800 -0.221 0.000 2.176 37 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.253 37 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.253 37 G C -0.085 174.634 174.900 -0.302 0.000 0.979 37 G CA 0.224 45.167 45.100 -0.261 0.000 0.641 37 G HN 0.793 nan 8.290 nan 0.000 0.530 38 H N 0.825 119.868 119.070 -0.044 0.000 2.505 38 H HA 0.590 5.146 4.556 -0.001 0.000 0.351 38 H C 0.403 175.582 175.328 -0.248 0.000 1.151 38 H CA -0.147 55.805 56.048 -0.160 0.000 1.339 38 H CB 0.805 30.443 29.762 -0.207 0.000 1.483 38 H HN 0.418 nan 8.280 nan 0.000 0.558 39 E N 1.328 121.390 120.200 -0.230 0.000 2.277 39 E HA 0.291 4.641 4.350 -0.001 0.000 0.274 39 E C -0.952 175.339 176.600 -0.514 0.000 1.022 39 E CA -0.296 55.983 56.400 -0.202 0.000 0.853 39 E CB 1.089 30.732 29.700 -0.096 0.000 1.086 39 E HN 0.450 nan 8.360 nan 0.000 0.397 40 Y N -0.550 119.820 120.300 0.117 0.000 2.677 40 Y HA 0.585 5.134 4.550 -0.001 0.000 0.334 40 Y C -0.686 175.289 175.900 0.125 0.000 1.154 40 Y CA -1.243 56.923 58.100 0.109 0.000 1.070 40 Y CB 1.810 40.329 38.460 0.098 0.000 1.294 40 Y HN 0.509 nan 8.280 nan 0.000 0.475 41 A N 0.910 123.939 122.820 0.349 0.000 2.310 41 A HA 0.812 5.131 4.320 -0.001 0.000 0.304 41 A C -1.168 176.602 177.584 0.310 0.000 1.231 41 A CA -0.475 51.727 52.037 0.275 0.000 0.799 41 A CB 0.046 19.189 19.000 0.239 0.000 1.162 41 A HN 0.780 nan 8.150 nan 0.000 0.486 42 A N 2.779 125.725 122.820 0.210 0.000 2.260 42 A HA 0.615 4.934 4.320 -0.001 0.000 0.314 42 A C 0.045 177.756 177.584 0.211 0.000 1.257 42 A CA -0.588 51.554 52.037 0.174 0.000 0.871 42 A CB 0.351 19.389 19.000 0.063 0.000 1.166 42 A HN 0.776 nan 8.150 nan 0.000 0.522 43 K N 3.274 123.837 120.400 0.273 0.000 2.285 43 K HA 0.482 4.801 4.320 -0.001 0.000 0.286 43 K C -1.100 175.576 176.600 0.126 0.000 1.072 43 K CA -0.043 56.375 56.287 0.219 0.000 0.913 43 K CB 0.143 32.837 32.500 0.323 0.000 1.067 43 K HN 0.640 nan 8.250 nan 0.000 0.479 44 I N 6.579 127.186 120.570 0.062 0.000 2.307 44 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 44 I C -0.726 175.398 176.117 0.012 0.000 1.021 44 I CA -0.787 60.474 61.300 -0.066 0.000 1.224 44 I CB 1.024 38.985 38.000 -0.065 0.000 1.376 44 I HN 0.464 nan 8.210 nan 0.000 0.470 45 I N 6.057 126.627 120.570 -0.000 0.000 2.355 45 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 45 I C 0.227 176.357 176.117 0.022 0.000 0.999 45 I CA -0.431 60.890 61.300 0.035 0.000 1.163 45 I CB 0.965 38.982 38.000 0.029 0.000 1.316 45 I HN 0.440 nan 8.210 nan 0.000 0.454 46 N N 3.928 122.603 118.700 -0.042 0.000 2.452 46 N HA 0.071 4.810 4.740 -0.001 0.000 0.266 46 N C 0.747 176.089 175.510 -0.279 0.000 1.175 46 N CA 0.248 53.090 53.050 -0.347 0.000 0.945 46 N CB 0.842 39.172 38.487 -0.262 0.000 1.063 46 N HN 0.765 nan 8.380 nan 0.000 0.472 47 T N -0.574 113.788 114.554 -0.320 0.000 3.084 47 T HA 0.206 4.555 4.350 -0.001 0.000 0.270 47 T C 1.588 176.211 174.700 -0.127 0.000 1.008 47 T CA 0.388 62.376 62.100 -0.186 0.000 0.900 47 T CB 0.044 68.882 68.868 -0.049 0.000 1.084 47 T HN 0.401 nan 8.240 nan 0.000 0.538 48 K N 2.040 122.323 120.400 -0.194 0.000 1.991 48 K HA 0.151 4.471 4.320 -0.001 0.000 0.212 48 K C 2.262 178.826 176.600 -0.061 0.000 1.049 48 K CA 1.914 58.129 56.287 -0.120 0.000 0.932 48 K CB -1.540 30.869 32.500 -0.152 0.000 0.717 48 K HN 0.716 nan 8.250 nan 0.000 0.441 49 K N 0.704 121.054 120.400 -0.083 0.000 2.570 49 K HA 0.539 4.858 4.320 -0.001 0.000 0.210 49 K C 0.412 176.973 176.600 -0.065 0.000 1.048 49 K CA -0.203 56.052 56.287 -0.052 0.000 1.167 49 K CB -0.616 31.853 32.500 -0.052 0.000 0.892 49 K HN 0.423 nan 8.250 nan 0.000 0.480 50 L N 3.022 124.179 121.223 -0.110 0.000 2.418 50 L HA 0.106 4.445 4.340 -0.001 0.000 0.274 50 L C 1.211 178.019 176.870 -0.103 0.000 1.135 50 L CA -0.429 54.262 54.840 -0.248 0.000 0.870 50 L CB 1.068 42.694 42.059 -0.720 0.000 1.154 50 L HN 0.601 nan 8.230 nan 0.000 0.462 51 S N 2.985 118.643 115.700 -0.070 0.000 2.580 51 S HA 0.127 4.596 4.470 -0.001 0.000 0.266 51 S C 1.252 175.898 174.600 0.076 0.000 1.354 51 S CA -0.024 58.182 58.200 0.010 0.000 1.008 51 S CB 1.427 64.619 63.200 -0.013 0.000 0.898 51 S HN 0.700 nan 8.310 nan 0.000 0.555 52 A N 2.886 125.765 122.820 0.098 0.000 1.902 52 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 52 A C 2.629 180.259 177.584 0.077 0.000 1.181 52 A CA 2.296 54.402 52.037 0.116 0.000 0.623 52 A CB -1.877 17.152 19.000 0.049 0.000 0.818 52 A HN 1.331 nan 8.150 nan 0.000 0.443 53 R N 0.157 120.675 120.500 0.030 0.000 2.096 53 R HA -0.215 4.124 4.340 -0.001 0.000 0.240 53 R C 1.762 178.055 176.300 -0.011 0.000 1.139 53 R CA 2.241 58.344 56.100 0.006 0.000 0.952 53 R CB -1.629 28.668 30.300 -0.005 0.000 0.854 53 R HN 0.670 nan 8.270 nan 0.000 0.436 54 D N -0.655 119.717 120.400 -0.046 0.000 2.194 54 D HA -0.061 4.578 4.640 -0.001 0.000 0.204 54 D C 1.759 177.975 176.300 -0.140 0.000 0.964 54 D CA 0.740 54.675 54.000 -0.107 0.000 0.846 54 D CB -0.333 40.370 40.800 -0.161 0.000 0.962 54 D HN 0.611 nan 8.370 nan 0.000 0.490 55 H N 0.830 119.865 119.070 -0.058 0.000 2.352 55 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 55 H C 2.181 177.464 175.328 -0.073 0.000 1.097 55 H CA 1.176 57.181 56.048 -0.073 0.000 1.311 55 H CB -0.041 29.683 29.762 -0.062 0.000 1.377 55 H HN 0.119 nan 8.280 nan 0.000 0.504 56 Q N 0.625 120.463 119.800 0.063 0.000 2.124 56 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 56 Q C 2.408 178.398 176.000 -0.016 0.000 0.977 56 Q CA 1.037 56.847 55.803 0.013 0.000 0.850 56 Q CB -0.052 28.691 28.738 0.008 0.000 0.901 56 Q HN 0.578 nan 8.270 nan 0.000 0.429 57 K N -0.119 120.264 120.400 -0.029 0.000 2.097 57 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 57 K C 2.065 178.637 176.600 -0.047 0.000 1.050 57 K CA 1.288 57.550 56.287 -0.042 0.000 0.938 57 K CB -0.190 32.279 32.500 -0.050 0.000 0.718 57 K HN 0.192 nan 8.250 nan 0.000 0.442 58 L N 1.277 122.460 121.223 -0.067 0.000 2.127 58 L HA -0.046 4.294 4.340 -0.001 0.000 0.203 58 L C 2.395 179.196 176.870 -0.116 0.000 1.080 58 L CA 2.245 57.027 54.840 -0.097 0.000 0.768 58 L CB -0.844 41.126 42.059 -0.149 0.000 0.924 58 L HN 0.177 nan 8.230 nan 0.000 0.444 59 E N 0.495 120.637 120.200 -0.098 0.000 2.097 59 E HA -0.347 4.003 4.350 -0.001 0.000 0.196 59 E C 2.436 179.009 176.600 -0.045 0.000 1.000 59 E CA 1.938 58.293 56.400 -0.075 0.000 0.804 59 E CB -0.931 28.743 29.700 -0.043 0.000 0.740 59 E HN 0.618 nan 8.360 nan 0.000 0.454 60 R N -0.066 120.412 120.500 -0.035 0.000 2.081 60 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 60 R C 2.550 178.844 176.300 -0.011 0.000 1.131 60 R CA 1.830 57.914 56.100 -0.026 0.000 0.960 60 R CB -0.241 30.040 30.300 -0.031 0.000 0.856 60 R HN 0.623 nan 8.270 nan 0.000 0.436 61 E N -0.118 120.082 120.200 0.000 0.000 2.077 61 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 61 E C 1.754 178.384 176.600 0.051 0.000 0.989 61 E CA 1.166 57.593 56.400 0.044 0.000 0.800 61 E CB -0.108 29.633 29.700 0.068 0.000 0.746 61 E HN 0.472 nan 8.360 nan 0.000 0.452 62 A N 1.516 124.352 122.820 0.028 0.000 1.902 62 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 62 A C 2.222 179.807 177.584 0.003 0.000 1.181 62 A CA 1.648 53.704 52.037 0.031 0.000 0.623 62 A CB -0.564 18.458 19.000 0.035 0.000 0.818 62 A HN 0.253 nan 8.150 nan 0.000 0.443 63 R N -0.398 120.097 120.500 -0.008 0.000 2.075 63 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 63 R C 1.960 178.244 176.300 -0.027 0.000 1.126 63 R CA 1.496 57.585 56.100 -0.018 0.000 0.963 63 R CB -0.370 29.918 30.300 -0.019 0.000 0.858 63 R HN 0.532 nan 8.270 nan 0.000 0.435 64 I N 0.223 120.776 120.570 -0.028 0.000 2.113 64 I HA -0.385 3.784 4.170 -0.001 0.000 0.238 64 I C 2.402 178.449 176.117 -0.117 0.000 1.070 64 I CA 1.293 62.559 61.300 -0.057 0.000 1.332 64 I CB -0.321 37.667 38.000 -0.020 0.000 1.044 64 I HN 0.338 nan 8.210 nan 0.000 0.402 65 C N 0.625 119.869 119.300 -0.094 0.000 2.403 65 C HA -0.214 4.245 4.460 -0.001 0.000 0.279 65 C C 3.350 178.305 174.990 -0.058 0.000 1.269 65 C CA 1.534 60.501 59.018 -0.085 0.000 1.774 65 C CB -1.810 25.978 27.740 0.080 0.000 1.993 65 C HN 0.560 nan 8.230 nan 0.000 0.496 66 R N 0.091 120.562 120.500 -0.047 0.000 2.062 66 R HA 0.002 4.342 4.340 -0.001 0.000 0.229 66 R C 1.931 178.218 176.300 -0.021 0.000 1.128 66 R CA 1.616 57.694 56.100 -0.037 0.000 0.960 66 R CB -1.260 29.019 30.300 -0.035 0.000 0.855 66 R HN 0.532 nan 8.270 nan 0.000 0.432 67 L N 0.413 121.621 121.223 -0.025 0.000 2.127 67 L HA 0.094 4.433 4.340 -0.001 0.000 0.211 67 L C 0.776 177.667 176.870 0.035 0.000 1.089 67 L CA 1.359 56.194 54.840 -0.007 0.000 0.757 67 L CB -0.181 41.861 42.059 -0.029 0.000 0.899 67 L HN 0.374 nan 8.230 nan 0.000 0.434 68 L N 1.557 122.788 121.223 0.014 0.000 2.288 68 L HA 0.241 4.580 4.340 -0.001 0.000 0.283 68 L C -0.224 176.718 176.870 0.121 0.000 1.072 68 L CA -0.092 54.817 54.840 0.114 0.000 0.862 68 L CB 0.092 42.114 42.059 -0.063 0.000 1.245 68 L HN 0.056 nan 8.230 nan 0.000 0.432 69 K N 3.257 123.760 120.400 0.171 0.000 2.367 69 K HA 0.511 4.830 4.320 -0.001 0.000 0.263 69 K C -0.867 175.708 176.600 -0.042 0.000 1.000 69 K CA -0.594 55.731 56.287 0.063 0.000 0.891 69 K CB 1.417 33.946 32.500 0.048 0.000 1.117 69 K HN 0.385 nan 8.250 nan 0.000 0.443 70 H N 1.011 119.985 119.070 -0.160 0.000 3.079 70 H HA 0.165 4.721 4.556 -0.001 0.000 0.356 70 H C 0.518 175.788 175.328 -0.097 0.000 1.221 70 H CA 0.062 55.962 56.048 -0.246 0.000 1.185 70 H CB 2.098 31.618 29.762 -0.403 0.000 1.882 70 H HN 0.663 nan 8.280 nan 0.000 0.543 71 S N 2.382 117.729 115.700 -0.590 0.000 2.440 71 S HA -0.169 4.301 4.470 -0.001 0.000 0.238 71 S C 0.997 175.565 174.600 -0.053 0.000 1.010 71 S CA 1.811 59.841 58.200 -0.283 0.000 0.972 71 S CB -0.292 62.713 63.200 -0.326 0.000 0.774 71 S HN 0.653 nan 8.310 nan 0.000 0.501 72 N N -0.446 118.356 118.700 0.170 0.000 2.365 72 N HA 0.434 5.174 4.740 -0.001 0.000 0.257 72 N C -1.125 174.531 175.510 0.243 0.000 1.287 72 N CA -0.090 53.096 53.050 0.227 0.000 0.882 72 N CB 1.114 39.757 38.487 0.259 0.000 1.250 72 N HN 0.362 nan 8.380 nan 0.000 0.507 73 I N 0.529 121.242 120.570 0.238 0.000 2.582 73 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 73 I C -0.248 175.975 176.117 0.177 0.000 1.066 73 I CA -1.259 60.174 61.300 0.221 0.000 1.053 73 I CB 2.383 40.519 38.000 0.227 0.000 1.241 73 I HN -0.273 nan 8.210 nan 0.000 0.421 74 V N 4.276 124.301 119.914 0.185 0.000 2.540 74 V HA 0.044 4.163 4.120 -0.001 0.000 0.297 74 V C 0.654 176.896 176.094 0.246 0.000 1.024 74 V CA -0.036 62.368 62.300 0.174 0.000 1.105 74 V CB 0.743 32.630 31.823 0.106 0.000 0.938 74 V HN 0.699 nan 8.190 nan 0.000 0.482 75 R N 4.983 125.635 120.500 0.254 0.000 2.297 75 R HA 0.448 4.788 4.340 -0.001 0.000 0.308 75 R C -0.556 175.934 176.300 0.316 0.000 1.029 75 R CA -0.788 55.454 56.100 0.236 0.000 0.929 75 R CB 1.072 31.470 30.300 0.163 0.000 1.046 75 R HN 0.652 nan 8.270 nan 0.000 0.461 76 L N 3.768 125.099 121.223 0.181 0.000 2.410 76 L HA 0.248 4.587 4.340 -0.001 0.000 0.273 76 L C 1.500 178.354 176.870 -0.027 0.000 1.152 76 L CA 0.581 55.364 54.840 -0.094 0.000 0.855 76 L CB 0.827 42.751 42.059 -0.225 0.000 1.129 76 L HN 0.878 nan 8.230 nan 0.000 0.463 77 H N 2.943 121.919 119.070 -0.156 0.000 2.388 77 H HA 0.158 4.713 4.556 -0.001 0.000 0.304 77 H C -0.307 174.920 175.328 -0.168 0.000 1.049 77 H CA 0.607 56.580 56.048 -0.126 0.000 1.371 77 H CB 0.863 30.501 29.762 -0.206 0.000 1.436 77 H HN 0.686 nan 8.280 nan 0.000 0.544 78 D N -0.562 119.687 120.400 -0.251 0.000 2.643 78 D HA 0.198 4.837 4.640 -0.001 0.000 0.283 78 D C -1.502 174.666 176.300 -0.221 0.000 1.242 78 D CA -0.376 53.478 54.000 -0.245 0.000 0.863 78 D CB 2.564 43.252 40.800 -0.187 0.000 1.382 78 D HN 0.140 nan 8.370 nan 0.000 0.444 79 S N 0.472 116.073 115.700 -0.165 0.000 2.779 79 S HA 0.615 5.084 4.470 -0.001 0.000 0.293 79 S C -1.461 173.035 174.600 -0.174 0.000 1.150 79 S CA -0.486 57.625 58.200 -0.149 0.000 1.057 79 S CB 0.216 63.411 63.200 -0.007 0.000 1.021 79 S HN 0.273 nan 8.310 nan 0.000 0.485 80 I N 3.848 124.233 120.570 -0.309 0.000 2.411 80 I HA 0.519 4.688 4.170 -0.001 0.000 0.284 80 I C 0.530 176.515 176.117 -0.219 0.000 1.012 80 I CA -0.776 60.417 61.300 -0.179 0.000 1.119 80 I CB 0.693 38.625 38.000 -0.113 0.000 1.261 80 I HN 0.810 nan 8.210 nan 0.000 0.448 81 S N 4.999 120.680 115.700 -0.032 0.000 2.513 81 S HA 0.550 5.019 4.470 -0.001 0.000 0.276 81 S C -0.196 174.497 174.600 0.155 0.000 1.254 81 S CA -0.272 58.024 58.200 0.160 0.000 1.053 81 S CB 0.431 63.788 63.200 0.261 0.000 0.958 81 S HN 0.777 nan 8.310 nan 0.000 0.491 82 E N 1.809 122.137 120.200 0.212 0.000 2.431 82 E HA 0.441 4.790 4.350 -0.001 0.000 0.268 82 E C -0.596 176.112 176.600 0.180 0.000 0.953 82 E CA -0.963 55.559 56.400 0.204 0.000 0.810 82 E CB 0.781 30.654 29.700 0.289 0.000 1.369 82 E HN 0.669 nan 8.360 nan 0.000 0.440 83 E N 0.008 120.302 120.200 0.157 0.000 2.220 83 E HA 0.379 4.729 4.350 -0.001 0.000 0.272 83 E C 0.863 177.531 176.600 0.113 0.000 1.099 83 E CA 0.356 56.822 56.400 0.109 0.000 0.907 83 E CB -0.239 29.514 29.700 0.088 0.000 1.022 83 E HN 0.794 nan 8.360 nan 0.000 0.428 84 G N 1.588 110.389 108.800 0.001 0.000 2.299 84 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.237 84 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.237 84 G C 0.156 174.756 174.900 -0.501 0.000 1.027 84 G CA 0.196 45.156 45.100 -0.233 0.000 0.619 84 G HN 0.817 nan 8.290 nan 0.000 0.513 85 F N -0.031 119.915 119.950 -0.006 0.000 2.576 85 F HA 0.757 5.284 4.527 -0.001 0.000 0.313 85 F C 0.043 175.766 175.800 -0.128 0.000 1.078 85 F CA -0.938 56.974 58.000 -0.146 0.000 0.921 85 F CB 2.084 40.893 39.000 -0.318 0.000 1.232 85 F HN 0.202 nan 8.300 nan 0.000 0.459 86 H N 0.895 119.888 119.070 -0.128 0.000 2.569 86 H HA 0.595 5.150 4.556 -0.001 0.000 0.357 86 H C -1.839 173.313 175.328 -0.293 0.000 1.153 86 H CA -0.867 55.125 56.048 -0.093 0.000 1.193 86 H CB 1.222 30.970 29.762 -0.024 0.000 1.602 86 H HN 0.478 nan 8.280 nan 0.000 0.523 87 Y N 3.990 124.054 120.300 -0.393 0.000 2.338 87 Y HA 0.305 4.854 4.550 -0.001 0.000 0.333 87 Y C -0.725 174.987 175.900 -0.314 0.000 0.968 87 Y CA -0.859 57.098 58.100 -0.238 0.000 1.123 87 Y CB 1.365 39.674 38.460 -0.252 0.000 1.165 87 Y HN 0.394 nan 8.280 nan 0.000 0.452 88 L N 4.953 126.180 121.223 0.006 0.000 2.259 88 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 88 L C -0.695 176.014 176.870 -0.267 0.000 1.051 88 L CA -0.848 53.904 54.840 -0.147 0.000 0.824 88 L CB 0.669 42.715 42.059 -0.022 0.000 1.206 88 L HN 0.387 nan 8.230 nan 0.000 0.429 89 V N 4.471 124.171 119.914 -0.357 0.000 2.385 89 V HA 0.334 4.454 4.120 -0.001 0.000 0.269 89 V C -0.076 175.847 176.094 -0.285 0.000 1.043 89 V CA -0.181 61.973 62.300 -0.244 0.000 0.906 89 V CB 0.717 32.365 31.823 -0.292 0.000 0.995 89 V HN 0.349 nan 8.190 nan 0.000 0.467 90 F N 1.453 121.484 119.950 0.135 0.000 2.523 90 F HA 0.475 5.001 4.527 -0.001 0.000 0.329 90 F C 0.661 176.649 175.800 0.314 0.000 1.061 90 F CA -1.161 56.954 58.000 0.193 0.000 0.967 90 F CB 0.844 39.933 39.000 0.150 0.000 1.218 90 F HN 0.373 nan 8.300 nan 0.000 0.480 91 D N 1.726 122.428 120.400 0.502 0.000 2.525 91 D HA 0.053 4.692 4.640 -0.001 0.000 0.235 91 D C -0.319 176.122 176.300 0.234 0.000 1.137 91 D CA 0.156 54.371 54.000 0.359 0.000 0.868 91 D CB 0.719 41.663 40.800 0.240 0.000 1.180 91 D HN 0.210 nan 8.370 nan 0.000 0.465 92 L N 3.537 124.819 121.223 0.098 0.000 2.367 92 L HA 0.210 4.549 4.340 -0.001 0.000 0.275 92 L C -0.394 176.498 176.870 0.035 0.000 1.129 92 L CA -0.290 54.586 54.840 0.060 0.000 0.839 92 L CB 1.057 43.119 42.059 0.004 0.000 1.133 92 L HN 0.209 nan 8.230 nan 0.000 0.453 93 V N 1.528 121.469 119.914 0.044 0.000 2.555 93 V HA 0.726 4.845 4.120 -0.001 0.000 0.302 93 V C 0.324 176.431 176.094 0.023 0.000 1.038 93 V CA 0.255 62.574 62.300 0.032 0.000 0.887 93 V CB 1.306 33.153 31.823 0.041 0.000 0.991 93 V HN 0.869 nan 8.190 nan 0.000 0.434 94 T N -0.590 113.974 114.554 0.016 0.000 3.058 94 T HA 0.283 4.632 4.350 -0.001 0.000 0.278 94 T C 1.347 176.056 174.700 0.014 0.000 0.974 94 T CA 0.662 62.769 62.100 0.011 0.000 0.893 94 T CB 0.465 69.335 68.868 0.002 0.000 1.138 94 T HN 1.104 nan 8.240 nan 0.000 0.529 95 G N 0.975 109.786 108.800 0.019 0.000 2.813 95 G HA2 0.487 4.446 3.960 -0.001 0.000 0.209 95 G HA3 0.487 4.446 3.960 -0.001 0.000 0.209 95 G C 1.012 175.927 174.900 0.026 0.000 1.150 95 G CA 0.110 45.224 45.100 0.023 0.000 0.785 95 G HN 1.060 nan 8.290 nan 0.000 0.535 96 G N -0.063 108.750 108.800 0.023 0.000 2.725 96 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 96 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 96 G C -0.360 174.555 174.900 0.026 0.000 1.357 96 G CA -0.422 44.692 45.100 0.024 0.000 0.866 96 G HN 0.458 nan 8.290 nan 0.000 0.548 97 E N -0.252 119.965 120.200 0.029 0.000 2.373 97 E HA 0.293 4.643 4.350 -0.001 0.000 0.267 97 E C 1.548 178.193 176.600 0.075 0.000 1.032 97 E CA -0.207 56.212 56.400 0.030 0.000 0.889 97 E CB 1.196 30.910 29.700 0.023 0.000 0.984 97 E HN 0.608 nan 8.360 nan 0.000 0.425 98 L N 3.593 124.871 121.223 0.091 0.000 2.013 98 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 98 L C 1.512 178.539 176.870 0.262 0.000 1.073 98 L CA 1.888 56.826 54.840 0.164 0.000 0.753 98 L CB -0.309 41.867 42.059 0.196 0.000 0.890 98 L HN 0.579 nan 8.230 nan 0.000 0.432 99 F N 0.153 120.102 119.950 -0.001 0.000 2.293 99 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 99 F C 2.569 178.364 175.800 -0.009 0.000 1.086 99 F CA 0.950 58.945 58.000 -0.008 0.000 1.375 99 F CB -0.673 38.370 39.000 0.072 0.000 1.045 99 F HN 0.239 nan 8.300 nan 0.000 0.516 100 E N -0.364 119.953 120.200 0.194 0.000 2.216 100 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 100 E C 1.518 178.148 176.600 0.049 0.000 0.988 100 E CA 0.999 57.461 56.400 0.102 0.000 0.834 100 E CB -0.171 29.581 29.700 0.088 0.000 0.772 100 E HN 0.411 nan 8.360 nan 0.000 0.479 101 D N 0.728 121.156 120.400 0.047 0.000 2.162 101 D HA -0.037 4.602 4.640 -0.001 0.000 0.203 101 D C 1.970 178.255 176.300 -0.024 0.000 0.967 101 D CA 0.547 54.560 54.000 0.022 0.000 0.840 101 D CB 0.061 40.884 40.800 0.039 0.000 0.972 101 D HN 0.042 nan 8.370 nan 0.000 0.482 102 I N 0.468 120.987 120.570 -0.085 0.000 2.226 102 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 102 I C 2.333 178.301 176.117 -0.249 0.000 1.100 102 I CA 1.005 62.147 61.300 -0.263 0.000 1.374 102 I CB -0.287 37.398 38.000 -0.525 0.000 1.057 102 I HN 0.105 nan 8.210 nan 0.000 0.413 103 V N -1.166 118.653 119.914 -0.158 0.000 2.913 103 V HA -0.029 4.090 4.120 -0.001 0.000 0.260 103 V C 2.129 178.199 176.094 -0.039 0.000 1.098 103 V CA 1.490 63.732 62.300 -0.096 0.000 1.121 103 V CB -0.973 30.825 31.823 -0.042 0.000 0.714 103 V HN 0.334 nan 8.190 nan 0.000 0.487 104 A N -0.127 122.677 122.820 -0.026 0.000 2.275 104 A HA 0.332 4.651 4.320 -0.001 0.000 0.212 104 A C 1.305 178.895 177.584 0.010 0.000 1.201 104 A CA -0.264 51.773 52.037 0.000 0.000 0.843 104 A CB -0.191 18.814 19.000 0.008 0.000 0.873 104 A HN 0.600 nan 8.150 nan 0.000 0.492 105 R N -1.034 119.472 120.500 0.010 0.000 2.457 105 R HA 0.479 4.818 4.340 -0.001 0.000 0.284 105 R C 1.276 177.612 176.300 0.059 0.000 1.024 105 R CA 0.432 56.558 56.100 0.044 0.000 1.025 105 R CB 0.654 30.994 30.300 0.066 0.000 1.063 105 R HN 0.332 nan 8.270 nan 0.000 0.493 106 E N 2.431 122.661 120.200 0.050 0.000 2.158 106 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 106 E C -0.179 176.386 176.600 -0.058 0.000 0.982 106 E CA 1.019 57.417 56.400 -0.002 0.000 0.823 106 E CB 0.049 29.742 29.700 -0.012 0.000 0.766 106 E HN 0.545 nan 8.360 nan 0.000 0.468 107 Y N -0.836 119.416 120.300 -0.081 0.000 2.376 107 Y HA 0.539 5.089 4.550 -0.001 0.000 0.340 107 Y C -1.598 174.443 175.900 0.234 0.000 0.965 107 Y CA -2.369 55.701 58.100 -0.050 0.000 1.078 107 Y CB 1.560 39.986 38.460 -0.057 0.000 1.193 107 Y HN 0.108 nan 8.280 nan 0.000 0.452 108 Y N 5.591 125.804 120.300 -0.144 0.000 2.307 108 Y HA 0.541 5.090 4.550 -0.001 0.000 0.323 108 Y C -1.188 174.454 175.900 -0.430 0.000 1.100 108 Y CA -0.600 57.301 58.100 -0.331 0.000 1.140 108 Y CB 1.154 39.535 38.460 -0.131 0.000 1.159 108 Y HN 0.719 nan 8.280 nan 0.000 0.436 109 S N 2.516 117.560 115.700 -1.094 0.000 2.715 109 S HA 0.449 4.918 4.470 -0.001 0.000 0.307 109 S C 0.583 174.754 174.600 -0.715 0.000 1.119 109 S CA -0.741 57.012 58.200 -0.745 0.000 0.937 109 S CB 1.957 64.859 63.200 -0.496 0.000 1.150 109 S HN 0.730 nan 8.310 nan 0.000 0.521 110 E N 0.538 120.519 120.200 -0.365 0.000 2.130 110 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 110 E C 2.272 178.727 176.600 -0.242 0.000 0.998 110 E CA 1.441 57.774 56.400 -0.112 0.000 0.806 110 E CB -0.513 29.288 29.700 0.168 0.000 0.738 110 E HN 0.747 nan 8.360 nan 0.000 0.459 111 A N 1.731 124.380 122.820 -0.285 0.000 1.917 111 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 111 A C 1.701 179.119 177.584 -0.276 0.000 1.182 111 A CA 2.047 53.900 52.037 -0.306 0.000 0.633 111 A CB -0.409 18.492 19.000 -0.165 0.000 0.819 111 A HN 0.163 nan 8.150 nan 0.000 0.448 112 D N -0.101 120.111 120.400 -0.314 0.000 2.123 112 D HA 0.014 4.653 4.640 -0.001 0.000 0.200 112 D C 2.234 178.479 176.300 -0.090 0.000 0.976 112 D CA 1.444 55.327 54.000 -0.195 0.000 0.831 112 D CB -0.541 40.090 40.800 -0.283 0.000 0.974 112 D HN 0.443 nan 8.370 nan 0.000 0.469 113 A N 0.700 123.397 122.820 -0.206 0.000 1.930 113 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 113 A C 2.328 179.927 177.584 0.025 0.000 1.175 113 A CA 1.893 53.943 52.037 0.021 0.000 0.627 113 A CB -0.607 18.428 19.000 0.059 0.000 0.815 113 A HN 0.213 nan 8.150 nan 0.000 0.443 114 S N -1.198 114.322 115.700 -0.299 0.000 2.368 114 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 114 S C 2.018 176.493 174.600 -0.208 0.000 1.030 114 S CA 1.859 59.683 58.200 -0.626 0.000 0.999 114 S CB -0.530 61.882 63.200 -1.313 0.000 0.844 114 S HN 0.778 nan 8.310 nan 0.000 0.459 115 H N 0.527 119.465 119.070 -0.219 0.000 2.319 115 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 115 H C 2.281 177.595 175.328 -0.024 0.000 1.092 115 H CA 2.141 58.128 56.048 -0.103 0.000 1.302 115 H CB -0.929 28.783 29.762 -0.084 0.000 1.373 115 H HN 0.509 nan 8.280 nan 0.000 0.497 116 C N 0.034 119.300 119.300 -0.057 0.000 2.413 116 C HA -0.135 4.325 4.460 -0.001 0.000 0.277 116 C C 3.324 178.297 174.990 -0.028 0.000 1.228 116 C CA 1.594 60.584 59.018 -0.047 0.000 1.731 116 C CB -1.478 26.311 27.740 0.081 0.000 2.042 116 C HN 0.716 nan 8.230 nan 0.000 0.468 117 I N 0.176 120.768 120.570 0.037 0.000 2.361 117 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 117 I C 2.390 178.526 176.117 0.033 0.000 1.133 117 I CA 2.360 63.702 61.300 0.069 0.000 1.413 117 I CB -1.462 36.638 38.000 0.166 0.000 1.073 117 I HN 0.633 nan 8.210 nan 0.000 0.424 118 Q N -0.396 119.402 119.800 -0.003 0.000 2.061 118 Q HA -0.338 4.001 4.340 -0.001 0.000 0.204 118 Q C 2.392 178.380 176.000 -0.020 0.000 0.984 118 Q CA 2.518 58.317 55.803 -0.008 0.000 0.846 118 Q CB -0.134 28.588 28.738 -0.026 0.000 0.902 118 Q HN 0.878 nan 8.270 nan 0.000 0.421 119 Q N -0.104 119.646 119.800 -0.084 0.000 2.084 119 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 119 Q C 2.140 178.139 176.000 -0.001 0.000 0.978 119 Q CA 1.433 57.206 55.803 -0.051 0.000 0.844 119 Q CB -0.072 28.594 28.738 -0.121 0.000 0.898 119 Q HN 0.459 nan 8.270 nan 0.000 0.426 120 I N 0.532 121.092 120.570 -0.016 0.000 2.179 120 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 120 I C 2.065 178.166 176.117 -0.027 0.000 1.088 120 I CA 1.120 62.407 61.300 -0.022 0.000 1.357 120 I CB -0.193 37.797 38.000 -0.016 0.000 1.051 120 I HN 0.179 nan 8.210 nan 0.000 0.409 121 L N 0.208 121.430 121.223 -0.002 0.000 2.275 121 L HA -0.157 4.182 4.340 -0.001 0.000 0.215 121 L C 2.511 179.382 176.870 0.002 0.000 1.119 121 L CA 1.006 55.848 54.840 0.004 0.000 0.790 121 L CB -0.488 41.596 42.059 0.043 0.000 0.919 121 L HN 0.294 nan 8.230 nan 0.000 0.443 122 E N 0.155 120.367 120.200 0.020 0.000 2.112 122 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 122 E C 2.343 178.850 176.600 -0.154 0.000 0.979 122 E CA 1.113 57.535 56.400 0.037 0.000 0.814 122 E CB -0.057 29.742 29.700 0.165 0.000 0.762 122 E HN 0.472 nan 8.360 nan 0.000 0.460 123 A N 1.472 124.201 122.820 -0.152 0.000 1.883 123 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 123 A C 2.588 180.081 177.584 -0.151 0.000 1.186 123 A CA 1.429 53.328 52.037 -0.229 0.000 0.624 123 A CB -0.760 18.217 19.000 -0.038 0.000 0.822 123 A HN 0.111 nan 8.150 nan 0.000 0.444 124 V N -0.405 119.418 119.914 -0.153 0.000 2.358 124 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 124 V C 2.490 178.365 176.094 -0.365 0.000 1.047 124 V CA 1.842 63.972 62.300 -0.283 0.000 1.035 124 V CB -0.729 30.928 31.823 -0.275 0.000 0.658 124 V HN 0.598 nan 8.190 nan 0.000 0.452 125 L N -0.278 120.850 121.223 -0.160 0.000 2.012 125 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 125 L C 2.519 179.390 176.870 0.001 0.000 1.073 125 L CA 2.261 57.081 54.840 -0.033 0.000 0.748 125 L CB -0.919 41.173 42.059 0.054 0.000 0.891 125 L HN 0.453 nan 8.230 nan 0.000 0.431 126 H N -0.978 118.009 119.070 -0.138 0.000 2.321 126 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 126 H C 2.288 177.599 175.328 -0.028 0.000 1.087 126 H CA 2.180 58.164 56.048 -0.107 0.000 1.319 126 H CB -0.116 29.480 29.762 -0.276 0.000 1.379 126 H HN 0.519 nan 8.280 nan 0.000 0.501 127 C N 0.405 119.697 119.300 -0.013 0.000 2.376 127 C HA -0.185 4.275 4.460 -0.001 0.000 0.275 127 C C 2.629 177.676 174.990 0.095 0.000 1.200 127 C CA 1.384 60.438 59.018 0.060 0.000 1.756 127 C CB -1.600 26.257 27.740 0.195 0.000 2.050 127 C HN 0.696 nan 8.230 nan 0.000 0.460 128 H N -0.278 118.791 119.070 -0.003 0.000 2.421 128 H HA -0.157 4.398 4.556 -0.001 0.000 0.298 128 H C 2.407 177.711 175.328 -0.040 0.000 1.087 128 H CA 1.177 57.225 56.048 -0.001 0.000 1.330 128 H CB -0.124 29.657 29.762 0.032 0.000 1.388 128 H HN 0.647 nan 8.280 nan 0.000 0.526 129 Q N -0.129 119.697 119.800 0.044 0.000 2.167 129 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 129 Q C 1.570 177.520 176.000 -0.085 0.000 0.970 129 Q CA 0.768 56.547 55.803 -0.038 0.000 0.855 129 Q CB 0.218 28.914 28.738 -0.070 0.000 0.911 129 Q HN 0.416 nan 8.270 nan 0.000 0.438 130 M N -1.159 118.356 119.600 -0.142 0.000 2.561 130 M HA 0.159 4.638 4.480 -0.001 0.000 0.238 130 M C 0.851 177.116 176.300 -0.058 0.000 1.131 130 M CA 0.666 55.886 55.300 -0.133 0.000 1.046 130 M CB -0.014 32.458 32.600 -0.214 0.000 1.532 130 M HN 0.355 nan 8.290 nan 0.000 0.497 131 G N 1.097 109.882 108.800 -0.026 0.000 2.149 131 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.235 131 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.235 131 G C -0.160 174.733 174.900 -0.011 0.000 1.018 131 G CA 0.027 45.115 45.100 -0.020 0.000 0.728 131 G HN 0.349 nan 8.290 nan 0.000 0.508 132 V N 0.153 120.096 119.914 0.048 0.000 2.495 132 V HA 0.662 4.782 4.120 -0.001 0.000 0.298 132 V C 0.339 176.548 176.094 0.191 0.000 1.031 132 V CA -0.898 61.456 62.300 0.091 0.000 0.871 132 V CB 2.093 33.999 31.823 0.138 0.000 0.988 132 V HN 0.308 nan 8.190 nan 0.000 0.432 133 V N 3.945 123.925 119.914 0.110 0.000 2.357 133 V HA 0.296 4.415 4.120 -0.001 0.000 0.284 133 V C 1.086 177.271 176.094 0.151 0.000 1.018 133 V CA -0.391 62.010 62.300 0.169 0.000 0.841 133 V CB 1.014 32.863 31.823 0.043 0.000 0.991 133 V HN 0.981 nan 8.190 nan 0.000 0.437 134 H N 5.463 124.581 119.070 0.080 0.000 2.293 134 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 134 H C 1.453 176.732 175.328 -0.081 0.000 1.082 134 H CA 2.208 58.202 56.048 -0.090 0.000 1.308 134 H CB 0.347 29.975 29.762 -0.222 0.000 1.375 134 H HN 0.719 nan 8.280 nan 0.000 0.495 135 R N -0.539 120.066 120.500 0.174 0.000 3.977 135 R HA -0.198 4.141 4.340 -0.001 0.000 0.428 135 R C -0.509 175.849 176.300 0.097 0.000 1.079 135 R CA 1.163 57.327 56.100 0.107 0.000 1.269 135 R CB -1.661 28.669 30.300 0.051 0.000 1.856 135 R HN 0.347 nan 8.270 nan 0.000 0.551 136 D N 0.233 120.772 120.400 0.232 0.000 3.100 136 D HA 0.236 4.876 4.640 -0.001 0.000 0.350 136 D C -0.666 175.666 176.300 0.053 0.000 1.310 136 D CA -0.254 53.812 54.000 0.111 0.000 0.741 136 D CB 0.363 41.175 40.800 0.019 0.000 1.248 136 D HN 0.089 nan 8.370 nan 0.000 0.527 137 L N 2.145 123.306 121.223 -0.102 0.000 2.500 137 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 137 L C 0.624 177.264 176.870 -0.384 0.000 1.149 137 L CA 0.633 55.276 54.840 -0.328 0.000 0.897 137 L CB 0.097 42.000 42.059 -0.259 0.000 1.178 137 L HN 0.176 nan 8.230 nan 0.000 0.473 138 K N 2.572 122.682 120.400 -0.485 0.000 2.578 138 K HA 0.473 4.792 4.320 -0.001 0.000 0.287 138 K C -2.765 173.525 176.600 -0.516 0.000 1.010 138 K CA -1.589 54.222 56.287 -0.794 0.000 0.889 138 K CB 1.407 33.405 32.500 -0.836 0.000 1.514 138 K HN -0.128 nan 8.250 nan 0.000 0.424 139 P HA -0.201 nan 4.420 nan 0.000 0.216 139 P C 1.335 178.405 177.300 -0.382 0.000 1.150 139 P CA 2.355 65.071 63.100 -0.640 0.000 0.843 139 P CB 0.006 31.214 31.700 -0.820 0.000 0.787 140 E N -0.397 119.650 120.200 -0.255 0.000 2.338 140 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 140 E C 1.468 177.988 176.600 -0.134 0.000 1.007 140 E CA 1.093 57.402 56.400 -0.152 0.000 0.849 140 E CB -1.374 28.263 29.700 -0.105 0.000 0.774 140 E HN 0.307 nan 8.360 nan 0.000 0.506 141 N N -0.600 117.997 118.700 -0.172 0.000 2.235 141 N HA 0.195 4.934 4.740 -0.001 0.000 0.209 141 N C -0.517 174.908 175.510 -0.142 0.000 1.122 141 N CA 0.040 53.005 53.050 -0.142 0.000 0.845 141 N CB 0.641 39.035 38.487 -0.155 0.000 1.004 141 N HN 0.349 nan 8.380 nan 0.000 0.499 142 L N 1.452 122.587 121.223 -0.147 0.000 2.301 142 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 142 L C -0.485 176.355 176.870 -0.049 0.000 1.022 142 L CA -0.313 54.467 54.840 -0.101 0.000 0.854 142 L CB 1.131 43.118 42.059 -0.119 0.000 1.226 142 L HN -0.224 nan 8.230 nan 0.000 0.429 143 L N 3.685 124.896 121.223 -0.019 0.000 2.330 143 L HA 0.602 4.941 4.340 -0.001 0.000 0.271 143 L C -0.430 176.452 176.870 0.021 0.000 1.013 143 L CA -0.803 54.038 54.840 0.002 0.000 0.816 143 L CB 2.415 44.475 42.059 0.001 0.000 1.287 143 L HN 0.426 nan 8.230 nan 0.000 0.435 144 L N 1.068 122.308 121.223 0.029 0.000 2.307 144 L HA 0.407 4.746 4.340 -0.001 0.000 0.282 144 L C 1.176 178.065 176.870 0.031 0.000 1.051 144 L CA -0.156 54.705 54.840 0.035 0.000 0.804 144 L CB 1.759 43.843 42.059 0.042 0.000 1.197 144 L HN 0.833 nan 8.230 nan 0.000 0.431 145 A N 2.182 125.021 122.820 0.032 0.000 1.908 145 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 145 A C 0.976 178.573 177.584 0.023 0.000 1.181 145 A CA 1.784 53.839 52.037 0.029 0.000 0.627 145 A CB -0.279 18.738 19.000 0.028 0.000 0.818 145 A HN 0.781 nan 8.150 nan 0.000 0.445 146 S N -4.791 110.923 115.700 0.023 0.000 2.672 146 S HA 0.619 5.089 4.470 -0.001 0.000 0.271 146 S C 0.272 174.884 174.600 0.021 0.000 1.171 146 S CA 0.220 58.431 58.200 0.018 0.000 0.817 146 S CB 1.375 64.584 63.200 0.014 0.000 1.150 146 S HN 0.714 nan 8.310 nan 0.000 0.478 147 K N -1.051 119.360 120.400 0.017 0.000 2.487 147 K HA 0.372 4.691 4.320 -0.001 0.000 0.192 147 K C 0.815 177.427 176.600 0.020 0.000 1.027 147 K CA 0.551 56.849 56.287 0.019 0.000 1.054 147 K CB -1.336 31.172 32.500 0.013 0.000 0.824 147 K HN 0.775 nan 8.250 nan 0.000 0.510 148 C N 1.720 121.032 119.300 0.020 0.000 2.652 148 C HA 0.544 5.003 4.460 -0.001 0.000 0.412 148 C C 1.046 176.053 174.990 0.029 0.000 1.294 148 C CA -0.218 58.812 59.018 0.020 0.000 2.127 148 C CB -0.055 27.695 27.740 0.017 0.000 2.691 148 C HN 0.763 nan 8.230 nan 0.000 0.615 149 K N 3.198 123.615 120.400 0.028 0.000 2.412 149 K HA 0.454 4.773 4.320 -0.001 0.000 0.281 149 K C 1.239 177.863 176.600 0.040 0.000 1.027 149 K CA 0.469 56.778 56.287 0.036 0.000 0.989 149 K CB -0.304 32.214 32.500 0.029 0.000 0.935 149 K HN 2.374 nan 8.250 nan 0.000 0.475 150 G N -0.043 108.792 108.800 0.059 0.000 2.136 150 G HA2 0.138 4.098 3.960 -0.001 0.000 0.242 150 G HA3 0.138 4.098 3.960 -0.001 0.000 0.242 150 G C 0.533 175.484 174.900 0.086 0.000 0.989 150 G CA 0.595 45.741 45.100 0.077 0.000 0.682 150 G HN 2.092 nan 8.290 nan 0.000 0.522 151 A N 0.010 122.871 122.820 0.068 0.000 2.540 151 A HA 0.695 5.014 4.320 -0.001 0.000 0.239 151 A C 1.204 178.826 177.584 0.063 0.000 1.061 151 A CA 1.064 53.134 52.037 0.055 0.000 0.758 151 A CB 0.258 19.285 19.000 0.044 0.000 0.991 151 A HN 2.173 nan 8.150 nan 0.000 0.502 152 A N 2.340 125.188 122.820 0.047 0.000 2.462 152 A HA 0.462 4.781 4.320 -0.001 0.000 0.243 152 A C 0.346 177.945 177.584 0.025 0.000 1.076 152 A CA -0.243 51.812 52.037 0.030 0.000 0.773 152 A CB -0.082 18.929 19.000 0.019 0.000 1.010 152 A HN 1.129 nan 8.150 nan 0.000 0.493 153 V N 3.532 123.449 119.914 0.006 0.000 2.555 153 V HA 0.181 4.300 4.120 -0.001 0.000 0.286 153 V C 0.483 176.592 176.094 0.026 0.000 1.044 153 V CA 0.292 62.599 62.300 0.012 0.000 1.026 153 V CB 0.566 32.386 31.823 -0.005 0.000 0.981 153 V HN 0.831 nan 8.190 nan 0.000 0.480 154 K N 4.101 124.521 120.400 0.033 0.000 2.345 154 K HA 0.507 4.826 4.320 -0.001 0.000 0.255 154 K C -1.177 175.449 176.600 0.043 0.000 0.934 154 K CA -1.028 55.292 56.287 0.056 0.000 0.801 154 K CB 2.403 34.941 32.500 0.065 0.000 1.137 154 K HN 0.391 nan 8.250 nan 0.000 0.424 155 L N 2.734 124.002 121.223 0.074 0.000 2.331 155 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 155 L C -0.541 176.421 176.870 0.153 0.000 1.106 155 L CA 0.344 55.215 54.840 0.053 0.000 0.824 155 L CB 0.804 42.898 42.059 0.057 0.000 1.142 155 L HN 0.819 nan 8.230 nan 0.000 0.443 156 A N 3.340 126.196 122.820 0.061 0.000 2.344 156 A HA 0.643 4.962 4.320 -0.001 0.000 0.307 156 A C -0.501 177.107 177.584 0.040 0.000 1.151 156 A CA -0.374 51.698 52.037 0.059 0.000 0.842 156 A CB 0.626 19.601 19.000 -0.042 0.000 1.350 156 A HN 0.765 nan 8.150 nan 0.000 0.459 157 D N -1.481 118.916 120.400 -0.004 0.000 3.908 157 D HA -0.152 4.488 4.640 -0.001 0.000 0.237 157 D C -0.884 175.274 176.300 -0.237 0.000 1.091 157 D CA 0.701 54.661 54.000 -0.067 0.000 1.147 157 D CB -1.092 39.656 40.800 -0.087 0.000 0.857 157 D HN 0.398 nan 8.370 nan 0.000 0.410 158 F N 0.986 120.841 119.950 -0.159 0.000 2.730 158 F HA 0.369 4.895 4.527 -0.001 0.000 0.295 158 F C 2.145 177.849 175.800 -0.160 0.000 1.143 158 F CA 0.135 57.994 58.000 -0.235 0.000 1.367 158 F CB 0.477 39.426 39.000 -0.084 0.000 0.970 158 F HN 0.373 nan 8.300 nan 0.000 0.514 159 G N 0.274 109.047 108.800 -0.044 0.000 2.440 159 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 159 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 159 G C 1.463 176.322 174.900 -0.067 0.000 1.154 159 G CA 0.645 45.728 45.100 -0.028 0.000 0.767 159 G HN 0.409 nan 8.290 nan 0.000 0.552 160 L N 0.820 121.959 121.223 -0.140 0.000 2.607 160 L HA 0.397 4.736 4.340 -0.001 0.000 0.228 160 L C 1.556 178.344 176.870 -0.136 0.000 1.123 160 L CA -0.484 54.282 54.840 -0.123 0.000 0.890 160 L CB 0.013 42.005 42.059 -0.111 0.000 1.103 160 L HN 0.203 nan 8.230 nan 0.000 0.468 161 A N 1.598 124.328 122.820 -0.151 0.000 2.445 161 A HA 0.487 4.807 4.320 -0.001 0.000 0.242 161 A C 0.005 177.545 177.584 -0.072 0.000 1.075 161 A CA -0.084 51.899 52.037 -0.090 0.000 0.777 161 A CB 0.053 19.101 19.000 0.081 0.000 1.013 161 A HN 0.339 nan 8.150 nan 0.000 0.493 162 I N -1.653 118.850 120.570 -0.112 0.000 3.002 162 I HA 0.690 4.859 4.170 -0.001 0.000 0.310 162 I C -0.493 175.508 176.117 -0.193 0.000 1.087 162 I CA -0.940 60.230 61.300 -0.216 0.000 1.017 162 I CB 2.094 39.811 38.000 -0.471 0.000 1.226 162 I HN 0.586 nan 8.210 nan 0.000 0.443 163 E N 2.617 122.693 120.200 -0.206 0.000 2.175 163 E HA 0.537 4.886 4.350 -0.001 0.000 0.278 163 E C -0.837 175.637 176.600 -0.209 0.000 0.969 163 E CA -0.845 55.465 56.400 -0.150 0.000 0.796 163 E CB 2.294 31.941 29.700 -0.088 0.000 1.104 163 E HN 0.563 nan 8.360 nan 0.000 0.395 164 V N -0.766 119.056 119.914 -0.153 0.000 2.815 164 V HA 0.764 4.883 4.120 -0.001 0.000 0.314 164 V C -0.246 175.829 176.094 -0.033 0.000 1.064 164 V CA -1.045 61.195 62.300 -0.099 0.000 0.952 164 V CB 1.187 32.953 31.823 -0.095 0.000 1.020 164 V HN 0.688 nan 8.190 nan 0.000 0.439 165 Q N 1.777 121.582 119.800 0.008 0.000 2.390 165 Q HA 0.641 4.980 4.340 -0.001 0.000 0.249 165 Q C 1.013 177.017 176.000 0.006 0.000 0.996 165 Q CA 0.425 56.232 55.803 0.006 0.000 0.899 165 Q CB 0.375 29.122 28.738 0.016 0.000 1.216 165 Q HN 2.660 nan 8.270 nan 0.000 0.465 166 G N 1.078 109.875 108.800 -0.004 0.000 2.634 166 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.309 166 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.309 166 G C 0.868 175.766 174.900 -0.004 0.000 1.265 166 G CA 1.135 46.233 45.100 -0.003 0.000 0.998 166 G HN 1.793 nan 8.290 nan 0.000 0.551 167 D N 0.321 120.724 120.400 0.004 0.000 2.370 167 D HA 0.646 5.285 4.640 -0.001 0.000 0.230 167 D C 1.352 177.665 176.300 0.021 0.000 1.143 167 D CA 1.854 55.858 54.000 0.007 0.000 0.834 167 D CB -0.751 40.057 40.800 0.013 0.000 0.944 167 D HN 1.402 nan 8.370 nan 0.000 0.504 168 Q N 0.728 120.545 119.800 0.028 0.000 2.262 168 Q HA 0.409 4.748 4.340 -0.001 0.000 0.272 168 Q C 0.262 176.304 176.000 0.070 0.000 1.076 168 Q CA 0.003 55.829 55.803 0.039 0.000 0.905 168 Q CB -0.440 28.324 28.738 0.044 0.000 1.182 168 Q HN 0.756 nan 8.270 nan 0.000 0.390 169 Q N 0.101 119.919 119.800 0.031 0.000 2.257 169 Q HA 0.859 5.198 4.340 -0.001 0.000 0.262 169 Q C -0.789 175.120 176.000 -0.151 0.000 0.997 169 Q CA -0.420 55.389 55.803 0.009 0.000 0.873 169 Q CB 2.206 30.959 28.738 0.024 0.000 1.312 169 Q HN 0.982 nan 8.270 nan 0.000 0.450 170 A N 1.211 123.767 122.820 -0.439 0.000 2.586 170 A HA 0.419 4.738 4.320 -0.001 0.000 0.290 170 A C -2.245 174.819 177.584 -0.866 0.000 1.086 170 A CA -0.777 50.827 52.037 -0.721 0.000 0.665 170 A CB 1.031 19.411 19.000 -1.034 0.000 1.279 170 A HN 0.818 nan 8.150 nan 0.000 0.423 171 W N 2.501 123.370 121.300 -0.719 0.000 2.416 171 W HA 0.467 5.126 4.660 -0.001 0.000 0.318 171 W C -1.396 174.803 176.519 -0.534 0.000 1.150 171 W CA -0.327 56.747 57.345 -0.452 0.000 1.392 171 W CB 0.436 29.782 29.460 -0.190 0.000 1.311 171 W HN 0.592 nan 8.180 nan 0.000 0.436 172 F N 3.830 123.341 119.950 -0.731 0.000 2.749 172 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 172 F C 1.447 176.825 175.800 -0.703 0.000 1.103 172 F CA 0.958 58.602 58.000 -0.594 0.000 1.342 172 F CB 0.156 38.879 39.000 -0.461 0.000 1.098 172 F HN 0.506 nan 8.300 nan 0.000 0.586 173 G N -0.280 107.769 108.800 -1.253 0.000 2.497 173 G HA2 0.196 4.155 3.960 -0.001 0.000 0.686 173 G HA3 0.196 4.155 3.960 -0.001 0.000 0.686 173 G C -0.853 173.675 174.900 -0.620 0.000 1.288 173 G CA -0.938 43.545 45.100 -1.028 0.000 0.899 173 G HN 0.311 nan 8.290 nan 0.000 0.608 174 F N -0.336 119.464 119.950 -0.249 0.000 2.484 174 F HA 0.893 5.419 4.527 -0.001 0.000 0.360 174 F C 0.915 176.671 175.800 -0.073 0.000 1.101 174 F CA 0.396 58.355 58.000 -0.067 0.000 1.251 174 F CB 0.992 40.027 39.000 0.058 0.000 1.132 174 F HN 2.406 nan 8.300 nan 0.000 0.570 175 A N 2.531 125.309 122.820 -0.069 0.000 2.582 175 A HA 0.960 5.280 4.320 -0.001 0.000 0.297 175 A C -0.047 177.516 177.584 -0.035 0.000 1.059 175 A CA 0.015 52.027 52.037 -0.042 0.000 0.705 175 A CB 0.795 19.772 19.000 -0.039 0.000 1.279 175 A HN 3.276 nan 8.150 nan 0.000 0.404 176 G N -0.174 108.624 108.800 -0.003 0.000 2.371 176 G HA2 0.485 4.444 3.960 -0.001 0.000 0.663 176 G HA3 0.485 4.444 3.960 -0.001 0.000 0.663 176 G C -0.562 174.381 174.900 0.071 0.000 1.311 176 G CA -0.207 44.908 45.100 0.025 0.000 0.985 176 G HN 1.438 nan 8.290 nan 0.000 0.566 177 T N 2.820 117.453 114.554 0.131 0.000 2.767 177 T HA 0.548 4.898 4.350 -0.001 0.000 0.288 177 T C -1.104 173.779 174.700 0.305 0.000 0.963 177 T CA -0.628 61.598 62.100 0.211 0.000 1.019 177 T CB 1.888 70.888 68.868 0.220 0.000 0.923 177 T HN 0.317 nan 8.240 nan 0.000 0.468 178 P HA -0.195 nan 4.420 nan 0.000 0.218 178 P C 1.765 179.237 177.300 0.286 0.000 1.165 178 P CA 1.285 64.589 63.100 0.340 0.000 0.922 178 P CB -0.099 31.782 31.700 0.302 0.000 0.794 179 G N -2.471 106.441 108.800 0.185 0.000 2.501 179 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 179 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 179 G C 0.629 175.433 174.900 -0.161 0.000 1.114 179 G CA 0.606 45.693 45.100 -0.022 0.000 0.757 179 G HN 0.329 nan 8.290 nan 0.000 0.559 180 Y N -0.386 120.055 120.300 0.236 0.000 2.467 180 Y HA 0.449 4.998 4.550 -0.001 0.000 0.250 180 Y C 1.094 177.123 175.900 0.215 0.000 1.155 180 Y CA -0.789 57.463 58.100 0.254 0.000 1.249 180 Y CB 0.243 38.806 38.460 0.173 0.000 1.146 180 Y HN -0.060 nan 8.280 nan 0.000 0.524 181 L N 1.316 122.647 121.223 0.180 0.000 2.397 181 L HA 0.185 4.525 4.340 -0.001 0.000 0.271 181 L C 0.722 177.381 176.870 -0.352 0.000 1.148 181 L CA -0.404 54.393 54.840 -0.072 0.000 0.825 181 L CB 0.803 42.745 42.059 -0.194 0.000 1.117 181 L HN 0.164 nan 8.230 nan 0.000 0.456 182 S N 2.013 117.381 115.700 -0.553 0.000 2.646 182 S HA 0.365 4.834 4.470 -0.001 0.000 0.276 182 S C -1.998 172.093 174.600 -0.848 0.000 1.222 182 S CA -1.344 56.204 58.200 -1.087 0.000 1.014 182 S CB 1.449 64.254 63.200 -0.659 0.000 0.991 182 S HN 0.375 nan 8.310 nan 0.000 0.533 183 P HA -0.200 nan 4.420 nan 0.000 0.216 183 P C 1.645 178.729 177.300 -0.360 0.000 1.153 183 P CA 1.481 64.230 63.100 -0.586 0.000 0.858 183 P CB -0.048 31.337 31.700 -0.525 0.000 0.789 184 E N -0.273 119.750 120.200 -0.295 0.000 2.150 184 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 184 E C 1.862 178.410 176.600 -0.087 0.000 0.985 184 E CA 1.220 57.539 56.400 -0.135 0.000 0.814 184 E CB -1.316 28.368 29.700 -0.026 0.000 0.752 184 E HN 0.093 nan 8.360 nan 0.000 0.466 185 V N 1.921 121.718 119.914 -0.195 0.000 2.307 185 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 185 V C 2.672 178.715 176.094 -0.085 0.000 1.045 185 V CA 1.432 63.659 62.300 -0.122 0.000 1.024 185 V CB -0.533 31.053 31.823 -0.394 0.000 0.651 185 V HN 0.186 nan 8.190 nan 0.000 0.449 186 L N -0.428 120.644 121.223 -0.252 0.000 2.201 186 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 186 L C 2.385 179.129 176.870 -0.210 0.000 1.105 186 L CA 1.082 55.752 54.840 -0.283 0.000 0.775 186 L CB -0.465 41.363 42.059 -0.385 0.000 0.913 186 L HN 0.226 nan 8.230 nan 0.000 0.440 187 R N 0.663 121.041 120.500 -0.204 0.000 2.320 187 R HA 0.043 4.382 4.340 -0.001 0.000 0.211 187 R C 0.217 176.341 176.300 -0.293 0.000 0.931 187 R CA -0.022 55.959 56.100 -0.198 0.000 1.071 187 R CB -0.143 30.061 30.300 -0.161 0.000 1.025 187 R HN 0.293 nan 8.270 nan 0.000 0.495 188 K N 1.154 121.304 120.400 -0.416 0.000 3.035 188 K HA -0.209 4.110 4.320 -0.001 0.000 0.262 188 K C -0.645 175.423 176.600 -0.887 0.000 1.024 188 K CA 0.995 56.668 56.287 -1.023 0.000 0.748 188 K CB -1.162 30.776 32.500 -0.935 0.000 1.247 188 K HN 0.448 nan 8.250 nan 0.000 0.482 189 E N 0.100 120.098 120.200 -0.336 0.000 2.250 189 E HA 0.531 4.880 4.350 -0.001 0.000 0.265 189 E C 0.070 176.784 176.600 0.191 0.000 1.033 189 E CA -0.538 55.798 56.400 -0.106 0.000 0.888 189 E CB 0.927 30.598 29.700 -0.048 0.000 1.151 189 E HN 0.319 nan 8.360 nan 0.000 0.412 190 A N 1.664 124.550 122.820 0.111 0.000 2.548 190 A HA 0.226 4.545 4.320 -0.001 0.000 0.247 190 A C -0.862 176.841 177.584 0.198 0.000 1.067 190 A CA 0.514 52.610 52.037 0.098 0.000 0.757 190 A CB -0.624 18.369 19.000 -0.013 0.000 0.996 190 A HN 0.571 nan 8.150 nan 0.000 0.504 191 Y N -0.038 120.333 120.300 0.118 0.000 2.669 191 Y HA 0.875 5.424 4.550 -0.001 0.000 0.335 191 Y C 0.411 176.442 175.900 0.218 0.000 1.116 191 Y CA -0.522 57.664 58.100 0.143 0.000 1.081 191 Y CB 0.736 39.288 38.460 0.154 0.000 1.297 191 Y HN 1.014 nan 8.280 nan 0.000 0.484 192 G N 0.532 109.539 108.800 0.345 0.000 2.929 192 G HA2 0.134 4.093 3.960 -0.001 0.000 0.123 192 G HA3 0.134 4.093 3.960 -0.001 0.000 0.123 192 G C -0.209 174.792 174.900 0.169 0.000 1.212 192 G CA -0.563 44.670 45.100 0.222 0.000 1.238 192 G HN 0.516 nan 8.290 nan 0.000 0.617 193 K N 0.980 121.360 120.400 -0.034 0.000 2.063 193 K HA -0.051 4.269 4.320 -0.001 0.000 0.208 193 K C -0.780 175.828 176.600 0.013 0.000 1.048 193 K CA 2.010 58.121 56.287 -0.293 0.000 0.928 193 K CB -0.566 31.560 32.500 -0.624 0.000 0.713 193 K HN 0.138 nan 8.250 nan 0.000 0.442 194 P HA -0.159 nan 4.420 nan 0.000 0.223 194 P C 1.294 178.734 177.300 0.233 0.000 1.144 194 P CA 0.992 64.203 63.100 0.185 0.000 0.783 194 P CB -0.142 31.656 31.700 0.163 0.000 0.771 195 V N -3.373 116.671 119.914 0.216 0.000 2.626 195 V HA -0.168 3.951 4.120 -0.001 0.000 0.252 195 V C 1.677 177.916 176.094 0.242 0.000 1.067 195 V CA 1.946 64.356 62.300 0.184 0.000 1.081 195 V CB -1.216 30.654 31.823 0.079 0.000 0.686 195 V HN -0.012 nan 8.190 nan 0.000 0.468 196 D N 0.700 121.261 120.400 0.269 0.000 2.149 196 D HA -0.002 4.637 4.640 -0.001 0.000 0.201 196 D C 2.166 178.591 176.300 0.208 0.000 0.972 196 D CA 1.245 55.389 54.000 0.241 0.000 0.835 196 D CB -0.004 40.978 40.800 0.304 0.000 0.966 196 D HN 0.421 nan 8.370 nan 0.000 0.476 197 I N 0.321 121.041 120.570 0.249 0.000 2.353 197 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 197 I C 2.359 178.594 176.117 0.198 0.000 1.119 197 I CA 0.524 61.941 61.300 0.196 0.000 1.417 197 I CB -1.094 37.030 38.000 0.207 0.000 1.078 197 I HN 0.250 nan 8.210 nan 0.000 0.421 198 W N 2.640 123.996 121.300 0.094 0.000 2.317 198 W HA -0.286 4.373 4.660 -0.002 0.000 0.318 198 W C 2.571 179.152 176.519 0.103 0.000 1.227 198 W CA 2.622 60.017 57.345 0.083 0.000 1.269 198 W CB -0.320 29.178 29.460 0.063 0.000 1.155 198 W HN 0.165 nan 8.180 nan 0.000 0.484 199 A N 0.162 123.207 122.820 0.374 0.000 1.940 199 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 199 A C 2.144 179.832 177.584 0.174 0.000 1.176 199 A CA 2.080 54.307 52.037 0.316 0.000 0.631 199 A CB -1.535 17.611 19.000 0.243 0.000 0.814 199 A HN 0.398 nan 8.150 nan 0.000 0.446 200 C N -1.116 118.244 119.300 0.099 0.000 2.422 200 C HA 0.036 4.495 4.460 -0.001 0.000 0.279 200 C C 2.925 177.926 174.990 0.018 0.000 1.305 200 C CA 0.473 59.523 59.018 0.053 0.000 1.757 200 C CB -1.580 26.186 27.740 0.042 0.000 1.962 200 C HN 0.725 nan 8.230 nan 0.000 0.499 201 G N 0.163 108.924 108.800 -0.064 0.000 2.402 201 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 201 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 201 G C 1.656 176.462 174.900 -0.158 0.000 1.162 201 G CA 1.230 46.224 45.100 -0.176 0.000 0.777 201 G HN 0.397 nan 8.290 nan 0.000 0.539 202 V N 1.088 120.921 119.914 -0.135 0.000 2.307 202 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 202 V C 2.771 178.927 176.094 0.104 0.000 1.045 202 V CA 1.396 63.654 62.300 -0.069 0.000 1.024 202 V CB -0.396 31.447 31.823 0.033 0.000 0.651 202 V HN 0.367 nan 8.190 nan 0.000 0.449 203 I N -0.389 120.305 120.570 0.206 0.000 2.163 203 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 203 I C 2.428 178.662 176.117 0.195 0.000 1.085 203 I CA 1.472 62.930 61.300 0.263 0.000 1.347 203 I CB -0.446 37.674 38.000 0.200 0.000 1.044 203 I HN 0.303 nan 8.210 nan 0.000 0.408 204 L N 0.165 121.459 121.223 0.119 0.000 2.042 204 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 204 L C 2.436 179.341 176.870 0.060 0.000 1.076 204 L CA 1.940 56.828 54.840 0.081 0.000 0.749 204 L CB -1.020 41.054 42.059 0.026 0.000 0.893 204 L HN 0.256 nan 8.230 nan 0.000 0.432 205 Y N -0.235 120.034 120.300 -0.053 0.000 2.145 205 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 205 Y C 2.372 178.203 175.900 -0.116 0.000 1.145 205 Y CA 2.194 60.291 58.100 -0.005 0.000 1.148 205 Y CB -0.103 38.302 38.460 -0.093 0.000 0.981 205 Y HN 0.228 nan 8.280 nan 0.000 0.507 206 I N -0.363 120.267 120.570 0.100 0.000 2.315 206 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 206 I C 2.205 178.142 176.117 -0.299 0.000 1.117 206 I CA 1.020 62.234 61.300 -0.143 0.000 1.404 206 I CB -0.437 37.481 38.000 -0.137 0.000 1.071 206 I HN 0.261 nan 8.210 nan 0.000 0.419 207 L N 0.265 121.388 121.223 -0.165 0.000 2.191 207 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 207 L C 2.377 179.183 176.870 -0.107 0.000 1.103 207 L CA 1.282 56.034 54.840 -0.147 0.000 0.769 207 L CB -0.232 41.854 42.059 0.044 0.000 0.908 207 L HN 0.327 nan 8.230 nan 0.000 0.438 208 L N -1.314 119.762 121.223 -0.244 0.000 2.253 208 L HA -0.038 4.301 4.340 -0.001 0.000 0.205 208 L C 1.930 178.441 176.870 -0.599 0.000 1.078 208 L CA 0.554 55.148 54.840 -0.411 0.000 0.805 208 L CB 0.073 41.794 42.059 -0.564 0.000 0.963 208 L HN 0.187 nan 8.230 nan 0.000 0.459 209 V N -5.622 113.876 119.914 -0.693 0.000 3.548 209 V HA 0.533 4.653 4.120 -0.001 0.000 0.279 209 V C 1.188 177.012 176.094 -0.450 0.000 1.446 209 V CA 0.349 62.221 62.300 -0.713 0.000 1.023 209 V CB 0.320 31.470 31.823 -1.122 0.000 0.820 209 V HN 0.379 nan 8.190 nan 0.000 0.438 210 G N 0.838 109.388 108.800 -0.416 0.000 2.143 210 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.249 210 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.249 210 G C -0.130 174.707 174.900 -0.105 0.000 0.981 210 G CA 0.758 45.686 45.100 -0.287 0.000 0.665 210 G HN 1.593 nan 8.290 nan 0.000 0.528 211 Y N -1.750 118.530 120.300 -0.032 0.000 2.581 211 Y HA 0.842 5.391 4.550 -0.001 0.000 0.345 211 Y C -2.773 173.235 175.900 0.179 0.000 1.036 211 Y CA -2.954 55.210 58.100 0.107 0.000 1.042 211 Y CB 1.140 39.703 38.460 0.173 0.000 1.289 211 Y HN 0.058 nan 8.280 nan 0.000 0.471 212 P HA 0.181 nan 4.420 nan 0.000 0.278 212 P C -2.276 174.960 177.300 -0.108 0.000 1.238 212 P CA -1.719 61.456 63.100 0.126 0.000 0.794 212 P CB 1.537 33.348 31.700 0.185 0.000 0.955 213 P HA -0.035 nan 4.420 nan 0.000 0.218 213 P C -0.194 176.542 177.300 -0.941 0.000 1.149 213 P CA 1.325 63.590 63.100 -1.391 0.000 0.817 213 P CB 0.065 30.529 31.700 -2.061 0.000 0.785 214 F N -1.094 118.783 119.950 -0.122 0.000 2.460 214 F HA 0.614 5.140 4.527 -0.002 0.000 0.341 214 F C 0.214 176.028 175.800 0.023 0.000 1.130 214 F CA -0.819 57.174 58.000 -0.011 0.000 0.962 214 F CB 0.733 39.752 39.000 0.032 0.000 1.171 214 F HN -0.082 nan 8.300 nan 0.000 0.436 215 W N 2.312 123.725 121.300 0.189 0.000 3.259 215 W HA 0.683 5.342 4.660 -0.001 0.000 0.331 215 W C -2.247 174.326 176.519 0.090 0.000 1.144 215 W CA -0.976 56.447 57.345 0.131 0.000 1.227 215 W CB 1.514 31.047 29.460 0.121 0.000 1.371 215 W HN 0.558 nan 8.180 nan 0.000 0.491 216 D N 1.239 121.673 120.400 0.057 0.000 2.886 216 D HA 0.411 5.050 4.640 -0.001 0.000 0.216 216 D C 1.191 177.493 176.300 0.003 0.000 1.256 216 D CA 0.585 54.599 54.000 0.023 0.000 0.844 216 D CB 1.881 42.687 40.800 0.010 0.000 1.669 216 D HN 0.864 nan 8.370 nan 0.000 0.513 217 E N 2.417 122.617 120.200 0.000 0.000 2.118 217 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 217 E C 0.619 177.204 176.600 -0.024 0.000 0.992 217 E CA 1.393 57.789 56.400 -0.007 0.000 0.804 217 E CB -0.203 29.495 29.700 -0.004 0.000 0.741 217 E HN 0.496 nan 8.360 nan 0.000 0.458 218 D N -0.688 119.695 120.400 -0.029 0.000 2.308 218 D HA 0.146 4.785 4.640 -0.001 0.000 0.251 218 D C 1.236 177.485 176.300 -0.084 0.000 1.127 218 D CA 0.172 54.147 54.000 -0.042 0.000 0.876 218 D CB 1.485 42.270 40.800 -0.025 0.000 1.176 218 D HN 0.426 nan 8.370 nan 0.000 0.446 219 Q N 3.024 122.738 119.800 -0.143 0.000 2.302 219 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 219 Q C 1.362 177.109 176.000 -0.421 0.000 0.936 219 Q CA 0.619 56.223 55.803 -0.331 0.000 0.886 219 Q CB -0.267 28.217 28.738 -0.423 0.000 0.986 219 Q HN 0.541 nan 8.270 nan 0.000 0.487 220 H N 1.351 120.241 119.070 -0.301 0.000 2.352 220 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 220 H C 2.209 177.484 175.328 -0.087 0.000 1.097 220 H CA 2.897 58.847 56.048 -0.164 0.000 1.311 220 H CB -0.166 29.555 29.762 -0.069 0.000 1.377 220 H HN 0.407 nan 8.280 nan 0.000 0.504 221 K N 0.991 121.330 120.400 -0.102 0.000 2.057 221 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 221 K C 2.446 179.019 176.600 -0.045 0.000 1.049 221 K CA 1.328 57.543 56.287 -0.120 0.000 0.931 221 K CB -1.207 31.244 32.500 -0.081 0.000 0.714 221 K HN 0.368 nan 8.250 nan 0.000 0.440 222 L N -0.269 120.926 121.223 -0.046 0.000 2.012 222 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 222 L C 2.428 179.369 176.870 0.118 0.000 1.073 222 L CA 1.959 56.813 54.840 0.023 0.000 0.748 222 L CB -0.579 41.467 42.059 -0.023 0.000 0.891 222 L HN 0.486 nan 8.230 nan 0.000 0.431 223 Y N -0.063 120.237 120.300 0.001 0.000 2.274 223 Y HA -0.167 4.382 4.550 -0.002 0.000 0.290 223 Y C 2.687 178.551 175.900 -0.061 0.000 1.145 223 Y CA 0.867 58.948 58.100 -0.032 0.000 1.203 223 Y CB -0.926 37.555 38.460 0.035 0.000 0.984 223 Y HN 0.381 nan 8.280 nan 0.000 0.533 224 Q N 0.222 120.086 119.800 0.107 0.000 2.079 224 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 224 Q C 2.158 178.158 176.000 -0.000 0.000 0.974 224 Q CA 1.172 56.983 55.803 0.013 0.000 0.840 224 Q CB -0.543 28.154 28.738 -0.068 0.000 0.898 224 Q HN 0.599 nan 8.270 nan 0.000 0.430 225 Q N 0.134 119.948 119.800 0.024 0.000 2.061 225 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 225 Q C 2.246 178.224 176.000 -0.036 0.000 0.984 225 Q CA 1.161 57.007 55.803 0.071 0.000 0.846 225 Q CB -0.177 28.676 28.738 0.193 0.000 0.902 225 Q HN 0.367 nan 8.270 nan 0.000 0.421 226 I N 0.675 121.085 120.570 -0.267 0.000 2.179 226 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 226 I C 2.207 178.141 176.117 -0.306 0.000 1.088 226 I CA 1.274 62.235 61.300 -0.566 0.000 1.357 226 I CB -0.237 37.449 38.000 -0.524 0.000 1.051 226 I HN 0.113 nan 8.210 nan 0.000 0.409 227 K N 0.768 121.047 120.400 -0.202 0.000 2.152 227 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 227 K C 2.124 178.682 176.600 -0.070 0.000 1.048 227 K CA 1.554 57.749 56.287 -0.153 0.000 0.933 227 K CB -0.245 32.194 32.500 -0.101 0.000 0.721 227 K HN 0.356 nan 8.250 nan 0.000 0.447 228 A N 0.467 123.274 122.820 -0.022 0.000 2.067 228 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 228 A C 1.443 179.088 177.584 0.102 0.000 1.156 228 A CA 0.956 53.010 52.037 0.028 0.000 0.683 228 A CB -0.368 18.650 19.000 0.029 0.000 0.808 228 A HN 0.399 nan 8.150 nan 0.000 0.455 229 G N -1.328 107.583 108.800 0.185 0.000 2.246 229 G HA2 0.078 4.038 3.960 -0.001 0.000 0.273 229 G HA3 0.078 4.038 3.960 -0.001 0.000 0.273 229 G C 0.268 175.425 174.900 0.429 0.000 1.055 229 G CA 0.390 45.762 45.100 0.453 0.000 0.851 229 G HN 1.583 nan 8.290 nan 0.000 0.500 230 A N 0.360 123.419 122.820 0.398 0.000 2.774 230 A HA 0.722 5.041 4.320 -0.001 0.000 0.326 230 A C 0.067 177.790 177.584 0.232 0.000 1.478 230 A CA -0.178 51.965 52.037 0.176 0.000 1.099 230 A CB -0.128 18.931 19.000 0.099 0.000 1.148 230 A HN 1.583 nan 8.150 nan 0.000 0.519 231 Y N -0.097 120.153 120.300 -0.083 0.000 2.598 231 Y HA 0.851 5.401 4.550 -0.001 0.000 0.340 231 Y C -0.466 175.188 175.900 -0.409 0.000 1.038 231 Y CA -1.703 56.162 58.100 -0.393 0.000 1.100 231 Y CB 1.301 39.295 38.460 -0.776 0.000 1.281 231 Y HN 0.499 nan 8.280 nan 0.000 0.488 232 D N -0.258 119.924 120.400 -0.365 0.000 2.664 232 D HA 0.363 5.002 4.640 -0.001 0.000 0.292 232 D C -1.754 174.228 176.300 -0.529 0.000 1.214 232 D CA -0.867 52.789 54.000 -0.572 0.000 0.932 232 D CB 0.927 41.529 40.800 -0.330 0.000 1.420 232 D HN 0.514 nan 8.370 nan 0.000 0.471 233 F N -0.176 119.534 119.950 -0.400 0.000 2.334 233 F HA 0.378 4.904 4.527 -0.001 0.000 0.343 233 F C -2.131 173.537 175.800 -0.219 0.000 1.136 233 F CA -1.856 55.613 58.000 -0.886 0.000 1.237 233 F CB 1.209 39.702 39.000 -0.846 0.000 1.525 233 F HN -0.178 nan 8.300 nan 0.000 0.528 234 P HA 0.042 nan 4.420 nan 0.000 0.266 234 P C -0.190 177.322 177.300 0.354 0.000 1.195 234 P CA 0.144 63.409 63.100 0.274 0.000 0.768 234 P CB 0.802 32.669 31.700 0.278 0.000 0.838 235 S N 3.828 119.654 115.700 0.210 0.000 2.592 235 S HA 0.198 4.667 4.470 -0.001 0.000 0.271 235 S C -0.979 173.700 174.600 0.132 0.000 1.326 235 S CA -0.650 57.648 58.200 0.163 0.000 1.024 235 S CB 0.011 63.272 63.200 0.103 0.000 0.921 235 S HN 0.505 nan 8.310 nan 0.000 0.527 236 P HA -0.030 nan 4.420 nan 0.000 0.226 236 P C 1.187 178.524 177.300 0.060 0.000 1.161 236 P CA 0.542 63.684 63.100 0.070 0.000 0.804 236 P CB 0.136 31.858 31.700 0.037 0.000 0.829 237 E N -0.252 119.983 120.200 0.058 0.000 2.204 237 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 237 E C 1.246 177.732 176.600 -0.189 0.000 0.989 237 E CA 0.944 57.299 56.400 -0.074 0.000 0.824 237 E CB -1.047 28.597 29.700 -0.093 0.000 0.756 237 E HN 0.353 nan 8.360 nan 0.000 0.477 238 W N 1.556 122.841 121.300 -0.025 0.000 3.003 238 W HA 0.106 4.765 4.660 -0.001 0.000 0.257 238 W C 1.342 177.805 176.519 -0.092 0.000 1.308 238 W CA 0.202 57.493 57.345 -0.089 0.000 1.529 238 W CB 0.462 29.908 29.460 -0.023 0.000 1.115 238 W HN -0.016 nan 8.180 nan 0.000 0.659 239 D N -0.575 119.901 120.400 0.127 0.000 2.178 239 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 239 D C 2.152 178.460 176.300 0.014 0.000 0.980 239 D CA 2.115 56.156 54.000 0.068 0.000 0.842 239 D CB -0.733 40.097 40.800 0.050 0.000 0.948 239 D HN 0.192 nan 8.370 nan 0.000 0.472 240 T N -2.031 112.505 114.554 -0.030 0.000 3.057 240 T HA 0.119 4.468 4.350 -0.001 0.000 0.254 240 T C 1.045 175.697 174.700 -0.080 0.000 1.094 240 T CA -0.239 61.828 62.100 -0.055 0.000 1.088 240 T CB -0.028 68.795 68.868 -0.076 0.000 0.934 240 T HN -0.177 nan 8.240 nan 0.000 0.497 241 V N 4.299 124.146 119.914 -0.113 0.000 2.572 241 V HA 0.249 4.368 4.120 -0.001 0.000 0.291 241 V C 1.223 177.262 176.094 -0.091 0.000 1.039 241 V CA -0.527 61.684 62.300 -0.148 0.000 1.055 241 V CB 0.452 32.140 31.823 -0.226 0.000 0.969 241 V HN 0.697 nan 8.190 nan 0.000 0.482 242 T N 4.703 119.211 114.554 -0.076 0.000 2.932 242 T HA 0.123 4.472 4.350 -0.001 0.000 0.312 242 T C -1.236 173.400 174.700 -0.107 0.000 1.071 242 T CA -1.072 61.002 62.100 -0.044 0.000 1.128 242 T CB 0.871 69.770 68.868 0.051 0.000 0.984 242 T HN 0.583 nan 8.240 nan 0.000 0.549 243 P HA -0.017 nan 4.420 nan 0.000 0.220 243 P C 1.532 178.784 177.300 -0.080 0.000 1.148 243 P CA 1.647 64.701 63.100 -0.078 0.000 0.803 243 P CB -0.250 31.435 31.700 -0.024 0.000 0.782 244 E N 0.489 120.669 120.200 -0.035 0.000 2.150 244 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 244 E C 2.182 178.658 176.600 -0.207 0.000 0.985 244 E CA 1.388 57.819 56.400 0.052 0.000 0.814 244 E CB -1.350 28.478 29.700 0.214 0.000 0.752 244 E HN 0.324 nan 8.360 nan 0.000 0.466 245 A N 1.109 123.553 122.820 -0.626 0.000 1.873 245 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 245 A C 2.319 179.517 177.584 -0.643 0.000 1.186 245 A CA 1.812 53.152 52.037 -1.161 0.000 0.616 245 A CB -0.224 18.013 19.000 -1.272 0.000 0.823 245 A HN 0.420 nan 8.150 nan 0.000 0.442 246 K N -0.068 120.049 120.400 -0.472 0.000 2.063 246 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 246 K C 2.097 178.595 176.600 -0.169 0.000 1.048 246 K CA 1.361 57.350 56.287 -0.496 0.000 0.928 246 K CB -0.349 31.743 32.500 -0.680 0.000 0.713 246 K HN 0.620 nan 8.250 nan 0.000 0.442 247 N N 1.450 120.086 118.700 -0.106 0.000 2.061 247 N HA -0.214 4.525 4.740 -0.001 0.000 0.193 247 N C 1.955 177.463 175.510 -0.002 0.000 1.030 247 N CA 1.271 54.337 53.050 0.027 0.000 0.856 247 N CB -0.053 38.513 38.487 0.132 0.000 1.023 247 N HN 0.068 nan 8.380 nan 0.000 0.424 248 L N 1.522 122.625 121.223 -0.200 0.000 2.046 248 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 248 L C 2.305 179.066 176.870 -0.181 0.000 1.077 248 L CA 1.204 55.839 54.840 -0.343 0.000 0.747 248 L CB -0.607 41.044 42.059 -0.680 0.000 0.896 248 L HN 0.216 nan 8.230 nan 0.000 0.432 249 I N -0.087 120.381 120.570 -0.170 0.000 2.208 249 I HA -0.344 3.825 4.170 -0.001 0.000 0.245 249 I C 2.090 178.183 176.117 -0.040 0.000 1.097 249 I CA 1.326 62.569 61.300 -0.095 0.000 1.363 249 I CB -0.549 37.457 38.000 0.009 0.000 1.051 249 I HN 0.380 nan 8.210 nan 0.000 0.413 250 N N 0.541 119.302 118.700 0.102 0.000 2.149 250 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 250 N C 1.801 177.370 175.510 0.098 0.000 1.019 250 N CA 1.263 54.415 53.050 0.170 0.000 0.857 250 N CB -0.259 38.343 38.487 0.191 0.000 0.997 250 N HN 0.523 nan 8.380 nan 0.000 0.426 251 Q N -0.368 119.468 119.800 0.060 0.000 2.187 251 Q HA 0.109 4.448 4.340 -0.001 0.000 0.199 251 Q C 1.894 177.931 176.000 0.063 0.000 0.957 251 Q CA 0.728 56.576 55.803 0.074 0.000 0.857 251 Q CB 0.020 28.810 28.738 0.086 0.000 0.929 251 Q HN 0.431 nan 8.270 nan 0.000 0.453 252 M N 0.112 119.715 119.600 0.004 0.000 2.193 252 M HA -0.054 4.426 4.480 -0.001 0.000 0.265 252 M C 1.350 177.599 176.300 -0.086 0.000 1.071 252 M CA 1.097 56.387 55.300 -0.017 0.000 1.140 252 M CB 0.159 32.714 32.600 -0.076 0.000 1.369 252 M HN 0.090 nan 8.290 nan 0.000 0.423 253 L N 0.453 121.533 121.223 -0.238 0.000 2.715 253 L HA 0.110 4.449 4.340 -0.001 0.000 0.238 253 L C 0.004 176.900 176.870 0.044 0.000 1.212 253 L CA -0.291 54.232 54.840 -0.529 0.000 1.017 253 L CB -0.886 40.652 42.059 -0.867 0.000 1.269 253 L HN 0.085 nan 8.230 nan 0.000 0.452 254 T N -0.104 114.580 114.554 0.216 0.000 2.814 254 T HA 0.064 4.414 4.350 -0.001 0.000 0.297 254 T C 1.724 176.681 174.700 0.429 0.000 0.956 254 T CA -0.179 62.097 62.100 0.293 0.000 1.123 254 T CB 1.843 70.829 68.868 0.197 0.000 0.902 254 T HN -0.040 nan 8.240 nan 0.000 0.528 255 I N 2.094 122.877 120.570 0.355 0.000 2.315 255 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 255 I C 1.560 177.750 176.117 0.122 0.000 1.117 255 I CA 0.482 61.924 61.300 0.237 0.000 1.404 255 I CB -0.813 37.274 38.000 0.146 0.000 1.071 255 I HN 0.709 nan 8.210 nan 0.000 0.419 256 N N 2.136 120.907 118.700 0.119 0.000 2.405 256 N HA 0.075 4.815 4.740 -0.001 0.000 0.260 256 N C -1.499 174.076 175.510 0.108 0.000 1.152 256 N CA -2.124 50.977 53.050 0.085 0.000 0.948 256 N CB 1.329 39.858 38.487 0.071 0.000 1.111 256 N HN 0.119 nan 8.380 nan 0.000 0.485 257 P HA -0.052 nan 4.420 nan 0.000 0.226 257 P C 0.599 177.963 177.300 0.107 0.000 1.153 257 P CA 0.657 63.827 63.100 0.117 0.000 0.777 257 P CB 0.259 32.020 31.700 0.102 0.000 0.794 258 A N 0.177 123.048 122.820 0.086 0.000 2.021 258 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 258 A C 2.156 179.789 177.584 0.081 0.000 1.163 258 A CA 1.046 53.128 52.037 0.075 0.000 0.676 258 A CB -0.502 18.533 19.000 0.058 0.000 0.818 258 A HN -0.015 nan 8.150 nan 0.000 0.453 259 K N -0.337 120.116 120.400 0.088 0.000 2.356 259 K HA 0.092 4.412 4.320 -0.001 0.000 0.195 259 K C 0.861 177.526 176.600 0.108 0.000 1.037 259 K CA -0.070 56.271 56.287 0.090 0.000 1.014 259 K CB -0.070 32.480 32.500 0.084 0.000 0.815 259 K HN 0.442 nan 8.250 nan 0.000 0.507 260 R N 1.455 122.032 120.500 0.129 0.000 2.679 260 R HA 0.077 4.417 4.340 -0.001 0.000 0.268 260 R C 0.176 176.556 176.300 0.134 0.000 1.044 260 R CA -0.028 56.160 56.100 0.148 0.000 1.105 260 R CB 0.242 30.654 30.300 0.187 0.000 0.989 260 R HN 0.038 nan 8.270 nan 0.000 0.447 261 I N 3.012 123.659 120.570 0.129 0.000 2.692 261 I HA -0.005 4.164 4.170 -0.001 0.000 0.284 261 I C 0.447 176.649 176.117 0.141 0.000 1.159 261 I CA 0.254 61.629 61.300 0.124 0.000 1.423 261 I CB 0.949 39.017 38.000 0.114 0.000 1.380 261 I HN 0.797 nan 8.210 nan 0.000 0.580 262 T N 3.562 118.206 114.554 0.149 0.000 2.902 262 T HA 0.460 4.809 4.350 -0.001 0.000 0.280 262 T C 1.042 175.850 174.700 0.180 0.000 0.992 262 T CA -0.196 62.011 62.100 0.179 0.000 1.015 262 T CB 1.654 70.636 68.868 0.190 0.000 1.044 262 T HN 0.694 nan 8.240 nan 0.000 0.520 263 A N 0.224 123.165 122.820 0.202 0.000 1.940 263 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 263 A C 2.203 179.901 177.584 0.190 0.000 1.176 263 A CA 2.195 54.327 52.037 0.160 0.000 0.631 263 A CB -1.487 17.582 19.000 0.114 0.000 0.814 263 A HN 1.075 nan 8.150 nan 0.000 0.446 264 H N -0.360 118.772 119.070 0.103 0.000 2.326 264 H HA 0.009 4.564 4.556 -0.001 0.000 0.301 264 H C 2.305 177.690 175.328 0.095 0.000 1.081 264 H CA 2.869 58.973 56.048 0.093 0.000 1.334 264 H CB -0.386 29.430 29.762 0.090 0.000 1.385 264 H HN 0.492 nan 8.280 nan 0.000 0.504 265 E N 0.689 120.921 120.200 0.054 0.000 2.072 265 E HA -0.026 4.324 4.350 -0.001 0.000 0.191 265 E C 2.456 179.099 176.600 0.071 0.000 0.985 265 E CA 1.377 57.782 56.400 0.009 0.000 0.801 265 E CB -1.257 28.484 29.700 0.069 0.000 0.750 265 E HN 0.696 nan 8.360 nan 0.000 0.452 266 A N 0.318 123.204 122.820 0.110 0.000 1.940 266 A HA 0.024 4.344 4.320 -0.001 0.000 0.219 266 A C 2.437 180.103 177.584 0.136 0.000 1.176 266 A CA 1.480 53.594 52.037 0.128 0.000 0.631 266 A CB -0.382 18.678 19.000 0.100 0.000 0.814 266 A HN 0.469 nan 8.150 nan 0.000 0.446 267 L N -1.253 120.031 121.223 0.102 0.000 2.376 267 L HA -0.071 4.269 4.340 -0.001 0.000 0.219 267 L C 1.941 178.856 176.870 0.074 0.000 1.133 267 L CA 0.969 55.864 54.840 0.092 0.000 0.816 267 L CB -0.148 41.967 42.059 0.092 0.000 0.933 267 L HN 0.333 nan 8.230 nan 0.000 0.449 268 K N -1.711 118.718 120.400 0.048 0.000 2.404 268 K HA 0.030 4.350 4.320 -0.001 0.000 0.194 268 K C 0.535 177.183 176.600 0.080 0.000 1.023 268 K CA -0.183 56.119 56.287 0.025 0.000 1.094 268 K CB 0.107 32.576 32.500 -0.052 0.000 0.841 268 K HN 0.177 nan 8.250 nan 0.000 0.523 269 H N 1.674 120.774 119.070 0.050 0.000 2.848 269 H HA 0.026 4.581 4.556 -0.001 0.000 0.341 269 H C -2.007 173.380 175.328 0.099 0.000 1.060 269 H CA -1.427 54.671 56.048 0.083 0.000 1.444 269 H CB 1.529 31.361 29.762 0.117 0.000 1.446 269 H HN -0.141 nan 8.280 nan 0.000 0.583 270 P HA -0.134 nan 4.420 nan 0.000 0.218 270 P C 1.356 178.813 177.300 0.261 0.000 1.149 270 P CA 1.032 64.193 63.100 0.101 0.000 0.817 270 P CB -0.134 31.562 31.700 -0.006 0.000 0.785 271 W N -0.031 121.456 121.300 0.313 0.000 2.392 271 W HA -0.131 4.529 4.660 -0.001 0.000 0.279 271 W C 1.676 178.254 176.519 0.098 0.000 1.225 271 W CA 1.246 58.697 57.345 0.176 0.000 1.233 271 W CB -0.437 29.113 29.460 0.150 0.000 1.122 271 W HN -0.273 nan 8.180 nan 0.000 0.561 272 V N -0.216 119.830 119.914 0.220 0.000 2.436 272 V HA -0.233 3.886 4.120 -0.001 0.000 0.240 272 V C 2.245 178.338 176.094 -0.002 0.000 1.040 272 V CA 1.846 64.171 62.300 0.042 0.000 1.052 272 V CB -0.941 30.973 31.823 0.152 0.000 0.707 272 V HN 0.384 nan 8.190 nan 0.000 0.469 273 C N -0.651 118.683 119.300 0.056 0.000 2.634 273 C HA 0.208 4.667 4.460 -0.001 0.000 0.268 273 C C 1.456 176.449 174.990 0.004 0.000 1.322 273 C CA -0.140 58.895 59.018 0.028 0.000 1.737 273 C CB -1.015 26.750 27.740 0.042 0.000 1.976 273 C HN 0.583 nan 8.230 nan 0.000 0.547 274 Q N 0.663 120.464 119.800 0.001 0.000 2.233 274 Q HA 0.201 4.540 4.340 -0.001 0.000 0.340 274 Q C 1.645 177.614 176.000 -0.052 0.000 0.899 274 Q CA -0.266 55.528 55.803 -0.015 0.000 1.139 274 Q CB 0.261 29.002 28.738 0.004 0.000 1.273 274 Q HN 0.690 nan 8.270 nan 0.000 0.431 275 R N 1.016 121.447 120.500 -0.116 0.000 2.103 275 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 275 R C 1.995 178.204 176.300 -0.152 0.000 1.142 275 R CA 2.435 58.401 56.100 -0.224 0.000 0.960 275 R CB -0.131 30.006 30.300 -0.272 0.000 0.858 275 R HN 0.324 nan 8.270 nan 0.000 0.439 276 S N -1.002 114.639 115.700 -0.098 0.000 2.442 276 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 276 S C 1.776 176.347 174.600 -0.048 0.000 1.007 276 S CA 1.330 59.486 58.200 -0.072 0.000 0.965 276 S CB -0.197 62.969 63.200 -0.057 0.000 0.773 276 S HN 0.658 nan 8.310 nan 0.000 0.504 277 T N -2.513 112.019 114.554 -0.037 0.000 2.969 277 T HA 0.347 4.696 4.350 -0.001 0.000 0.250 277 T C 1.452 176.154 174.700 0.003 0.000 1.021 277 T CA 0.401 62.492 62.100 -0.015 0.000 1.003 277 T CB 0.074 68.936 68.868 -0.009 0.000 1.040 277 T HN 0.217 nan 8.240 nan 0.000 0.492 278 V N 1.151 121.068 119.914 0.005 0.000 2.922 278 V HA 0.549 4.668 4.120 -0.001 0.000 0.242 278 V C 1.582 177.744 176.094 0.113 0.000 1.094 278 V CA 0.391 62.733 62.300 0.070 0.000 1.106 278 V CB -0.217 31.677 31.823 0.119 0.000 0.799 278 V HN 0.690 nan 8.190 nan 0.000 0.474 279 A N 0.198 123.006 122.820 -0.021 0.000 2.327 279 A HA 0.568 4.887 4.320 -0.001 0.000 0.283 279 A C 0.386 177.978 177.584 0.013 0.000 1.127 279 A CA 0.079 52.100 52.037 -0.028 0.000 0.810 279 A CB 0.734 19.412 19.000 -0.538 0.000 1.066 279 A HN 0.246 nan 8.150 nan 0.000 0.492 280 S N 1.313 117.058 115.700 0.076 0.000 2.549 280 S HA 0.245 4.714 4.470 -0.001 0.000 0.279 280 S C 0.870 175.469 174.600 -0.001 0.000 1.321 280 S CA -0.303 57.914 58.200 0.030 0.000 1.054 280 S CB 0.172 63.386 63.200 0.022 0.000 0.899 280 S HN 0.641 nan 8.310 nan 0.000 0.497 281 M N 5.227 124.848 119.600 0.035 0.000 2.530 281 M HA 0.298 4.777 4.480 -0.001 0.000 0.231 281 M C 0.464 176.886 176.300 0.205 0.000 1.180 281 M CA -0.012 55.361 55.300 0.121 0.000 0.985 281 M CB -1.214 31.443 32.600 0.094 0.000 1.623 281 M HN 0.807 nan 8.290 nan 0.000 0.475 282 M N 0.802 120.459 119.600 0.095 0.000 2.188 282 M HA 0.330 4.810 4.480 -0.001 0.000 0.357 282 M C 0.130 176.488 176.300 0.096 0.000 1.204 282 M CA -0.495 54.871 55.300 0.111 0.000 1.095 282 M CB 0.712 33.331 32.600 0.031 0.000 1.604 282 M HN 0.411 nan 8.290 nan 0.000 0.464 283 H N 4.707 123.839 119.070 0.103 0.000 3.001 283 H HA 0.119 4.674 4.556 -0.001 0.000 0.334 283 H C -0.792 174.516 175.328 -0.033 0.000 1.034 283 H CA 1.200 57.265 56.048 0.029 0.000 1.420 283 H CB 0.482 30.333 29.762 0.147 0.000 1.405 283 H HN 0.619 nan 8.280 nan 0.000 0.593 284 R N 4.686 124.787 120.500 -0.665 0.000 2.868 284 R HA 0.012 4.351 4.340 -0.001 0.000 0.289 284 R C 0.801 176.760 176.300 -0.570 0.000 1.443 284 R CA -0.382 55.426 56.100 -0.486 0.000 1.651 284 R CB 0.609 30.726 30.300 -0.305 0.000 1.242 284 R HN 0.661 nan 8.270 nan 0.000 0.621 285 Q N 1.777 121.149 119.800 -0.712 0.000 2.173 285 Q HA -0.276 4.063 4.340 -0.001 0.000 0.208 285 Q C 2.163 178.075 176.000 -0.147 0.000 0.989 285 Q CA 2.754 58.367 55.803 -0.317 0.000 0.872 285 Q CB 0.132 28.835 28.738 -0.058 0.000 0.909 285 Q HN 0.664 nan 8.270 nan 0.000 0.420 286 E N -0.951 119.164 120.200 -0.141 0.000 2.110 286 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 286 E C 1.997 178.543 176.600 -0.090 0.000 0.988 286 E CA 1.639 57.987 56.400 -0.087 0.000 0.804 286 E CB -1.325 28.329 29.700 -0.077 0.000 0.745 286 E HN 0.601 nan 8.360 nan 0.000 0.458 287 T N 0.544 115.013 114.554 -0.142 0.000 2.652 287 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 287 T C 2.195 176.808 174.700 -0.145 0.000 1.039 287 T CA 1.750 63.759 62.100 -0.151 0.000 1.153 287 T CB -0.474 68.312 68.868 -0.137 0.000 0.863 287 T HN 0.289 nan 8.240 nan 0.000 0.428 288 V N 1.640 121.472 119.914 -0.136 0.000 2.380 288 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 288 V C 2.407 178.458 176.094 -0.072 0.000 1.063 288 V CA 1.876 64.095 62.300 -0.135 0.000 1.055 288 V CB -0.683 31.106 31.823 -0.057 0.000 0.657 288 V HN 0.588 nan 8.190 nan 0.000 0.455 289 E N -1.270 118.907 120.200 -0.039 0.000 2.158 289 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 289 E C 2.201 178.814 176.600 0.022 0.000 0.982 289 E CA 1.375 57.774 56.400 -0.002 0.000 0.823 289 E CB -0.249 29.454 29.700 0.004 0.000 0.766 289 E HN 0.590 nan 8.360 nan 0.000 0.468 290 C N 0.649 119.961 119.300 0.020 0.000 2.466 290 C HA -0.002 4.457 4.460 -0.001 0.000 0.278 290 C C 2.536 177.586 174.990 0.100 0.000 1.288 290 C CA 0.151 59.218 59.018 0.081 0.000 1.722 290 C CB -0.752 27.058 27.740 0.118 0.000 2.017 290 C HN 0.424 nan 8.230 nan 0.000 0.488 291 L N 0.745 121.965 121.223 -0.006 0.000 2.013 291 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 291 L C 2.662 179.608 176.870 0.126 0.000 1.073 291 L CA 1.704 56.544 54.840 -0.001 0.000 0.753 291 L CB -0.591 41.340 42.059 -0.214 0.000 0.890 291 L HN 0.410 nan 8.230 nan 0.000 0.432 292 K N -0.054 120.383 120.400 0.063 0.000 2.074 292 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 292 K C 2.116 178.780 176.600 0.106 0.000 1.048 292 K CA 1.677 58.008 56.287 0.074 0.000 0.926 292 K CB -0.084 32.441 32.500 0.040 0.000 0.713 292 K HN 0.303 nan 8.250 nan 0.000 0.444 293 K N -0.319 120.153 120.400 0.119 0.000 2.103 293 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 293 K C 1.973 178.671 176.600 0.163 0.000 1.052 293 K CA 1.034 57.393 56.287 0.120 0.000 0.945 293 K CB -0.164 32.404 32.500 0.112 0.000 0.722 293 K HN 0.073 nan 8.250 nan 0.000 0.443 294 F N 2.931 122.932 119.950 0.086 0.000 2.075 294 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 294 F C 1.736 177.614 175.800 0.130 0.000 1.113 294 F CA 1.529 59.605 58.000 0.125 0.000 1.218 294 F CB -0.219 38.875 39.000 0.156 0.000 0.984 294 F HN -0.003 nan 8.300 nan 0.000 0.472 295 N N 0.906 119.773 118.700 0.279 0.000 2.104 295 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 295 N C 1.975 177.502 175.510 0.027 0.000 1.024 295 N CA 1.622 54.769 53.050 0.161 0.000 0.853 295 N CB -1.003 37.608 38.487 0.207 0.000 1.008 295 N HN 0.444 nan 8.380 nan 0.000 0.424 296 A N 0.995 123.838 122.820 0.039 0.000 1.902 296 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 296 A C 2.287 179.857 177.584 -0.024 0.000 1.181 296 A CA 1.220 53.264 52.037 0.013 0.000 0.623 296 A CB -0.459 18.558 19.000 0.029 0.000 0.818 296 A HN 0.188 nan 8.150 nan 0.000 0.443 297 R N -1.059 119.410 120.500 -0.052 0.000 2.096 297 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 297 R C 2.747 178.970 176.300 -0.128 0.000 1.127 297 R CA 1.792 57.842 56.100 -0.083 0.000 0.968 297 R CB -0.252 29.994 30.300 -0.090 0.000 0.861 297 R HN 0.554 nan 8.270 nan 0.000 0.440 298 R N 0.670 121.043 120.500 -0.212 0.000 2.075 298 R HA -0.029 4.311 4.340 -0.001 0.000 0.226 298 R C 2.199 178.448 176.300 -0.086 0.000 1.114 298 R CA 1.775 57.760 56.100 -0.192 0.000 0.972 298 R CB -1.409 28.711 30.300 -0.300 0.000 0.869 298 R HN 0.374 nan 8.270 nan 0.000 0.437 299 K N 0.598 120.963 120.400 -0.058 0.000 2.589 299 K HA 0.562 4.881 4.320 -0.001 0.000 0.192 299 K C 1.440 178.029 176.600 -0.019 0.000 1.029 299 K CA 1.132 57.405 56.287 -0.024 0.000 1.031 299 K CB -1.134 31.362 32.500 -0.006 0.000 0.821 299 K HN 1.018 nan 8.250 nan 0.000 0.502 300 L N -1.019 120.187 121.223 -0.027 0.000 3.094 300 L HA 0.753 5.092 4.340 -0.001 0.000 0.254 300 L C 0.562 177.421 176.870 -0.018 0.000 1.298 300 L CA 0.441 55.270 54.840 -0.018 0.000 1.050 300 L CB -1.005 41.044 42.059 -0.016 0.000 1.420 300 L HN 0.811 nan 8.230 nan 0.000 0.548 301 K N 0.000 120.389 120.400 -0.019 0.000 2.780 301 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 301 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 301 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543