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 1dgp_1_A DATA FIRST_RESID 40 DATA SEQUENCE TPPPTQWSYL CHPRVKEVQD EVDGYFLENW KFPSFKAVRT FLDAKFSEVT DATA SEQUENCE CLYFPLALDD RIHFACRLLT VLFLIDDVLE HMSFADGEAY NNRLIPISRG DATA SEQUENCE DVLPDRTKPE EFILYDLWES MRAHDAELAN EVLEPTFVFM RAQTDRARLS DATA SEQUENCE IHELGHYLEY REKDVGKALL SALMRFSMGL RLSADELQDM KALEANCAKQ DATA SEQUENCE LSVVNDIYSY DKEEEAXXXX XXXXXLCSAV KVLAEESKLG IPATKRVLWS DATA SEQUENCE MTREWETVHD EIVAEKIASP DGCSEAAKAY MKGLEYQMSG NEQWSKTTR 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 40 T HA 0.000 nan 4.350 nan 0.000 0.228 40 T C 0.000 174.477 174.700 -0.372 0.000 1.109 40 T CA 0.000 62.000 62.100 -0.166 0.000 1.349 40 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 41 P HA 0.272 nan 4.420 nan 0.000 0.264 41 P C -2.365 174.536 177.300 -0.665 0.000 1.193 41 P CA -0.695 61.704 63.100 -1.169 0.000 0.763 41 P CB -0.150 30.815 31.700 -1.225 0.000 0.810 42 P HA 0.152 nan 4.420 nan 0.000 0.271 42 P C -2.473 174.684 177.300 -0.239 0.000 1.244 42 P CA -1.023 61.906 63.100 -0.285 0.000 0.793 42 P CB -0.605 30.988 31.700 -0.179 0.000 0.984 43 P HA 0.168 nan 4.420 nan 0.000 0.271 43 P C -0.296 176.932 177.300 -0.120 0.000 1.233 43 P CA 0.316 63.345 63.100 -0.119 0.000 0.789 43 P CB 0.261 31.910 31.700 -0.086 0.000 0.951 44 T N 0.394 114.889 114.554 -0.098 0.000 2.916 44 T HA 0.135 4.486 4.350 0.001 0.000 0.298 44 T C 0.661 175.297 174.700 -0.108 0.000 1.031 44 T CA -0.548 61.471 62.100 -0.134 0.000 0.993 44 T CB 0.802 69.623 68.868 -0.079 0.000 1.045 44 T HN 0.177 nan 8.240 nan 0.000 0.454 45 Q N 1.848 121.525 119.800 -0.205 0.000 2.297 45 Q HA 0.033 4.373 4.340 0.001 0.000 0.204 45 Q C 0.098 176.174 176.000 0.127 0.000 0.962 45 Q CA 0.807 56.565 55.803 -0.076 0.000 0.879 45 Q CB 0.190 28.864 28.738 -0.107 0.000 0.947 45 Q HN 0.599 nan 8.270 nan 0.000 0.462 46 W N 1.056 122.363 121.300 0.011 0.000 2.381 46 W HA 0.364 5.024 4.660 -0.000 0.000 0.329 46 W C 0.067 176.592 176.519 0.009 0.000 1.157 46 W CA -1.303 56.034 57.345 -0.013 0.000 1.240 46 W CB 0.629 30.068 29.460 -0.036 0.000 1.199 46 W HN -0.315 nan 8.180 nan 0.000 0.579 47 S N 2.027 117.860 115.700 0.223 0.000 2.498 47 S HA 0.322 4.792 4.470 0.001 0.000 0.317 47 S C -0.542 174.156 174.600 0.165 0.000 1.090 47 S CA -0.670 57.602 58.200 0.120 0.000 1.089 47 S CB 0.552 63.773 63.200 0.035 0.000 0.997 47 S HN 0.274 nan 8.310 nan 0.000 0.470 48 Y N 2.785 123.205 120.300 0.200 0.000 2.258 48 Y HA 0.756 5.307 4.550 0.001 0.000 0.345 48 Y C -0.600 175.429 175.900 0.215 0.000 1.303 48 Y CA -1.041 57.197 58.100 0.231 0.000 1.537 48 Y CB 0.245 38.797 38.460 0.154 0.000 1.383 48 Y HN 0.450 nan 8.280 nan 0.000 0.606 49 L N 1.050 122.519 121.223 0.411 0.000 2.556 49 L HA 0.476 4.816 4.340 0.001 0.000 0.257 49 L C -1.578 175.406 176.870 0.190 0.000 0.955 49 L CA -0.819 54.083 54.840 0.103 0.000 0.850 49 L CB 1.959 43.877 42.059 -0.235 0.000 1.398 49 L HN 1.114 nan 8.230 nan 0.000 0.412 50 C N 2.379 121.764 119.300 0.142 0.000 2.456 50 C HA 0.503 4.963 4.460 0.001 0.000 0.325 50 C C -0.153 174.876 174.990 0.065 0.000 1.217 50 C CA -0.623 58.473 59.018 0.130 0.000 1.687 50 C CB 0.765 28.604 27.740 0.166 0.000 2.270 50 C HN 0.845 nan 8.230 nan 0.000 0.499 51 H N 5.057 124.131 119.070 0.007 0.000 3.070 51 H HA 0.111 4.668 4.556 0.001 0.000 0.313 51 H C -1.529 173.801 175.328 0.003 0.000 0.997 51 H CA -0.355 55.692 56.048 -0.003 0.000 1.438 51 H CB 1.202 30.977 29.762 0.020 0.000 1.455 51 H HN 0.520 nan 8.280 nan 0.000 0.575 52 P HA -0.175 nan 4.420 nan 0.000 0.216 52 P C 0.691 178.085 177.300 0.156 0.000 1.154 52 P CA 1.782 64.896 63.100 0.023 0.000 0.865 52 P CB 0.193 31.839 31.700 -0.090 0.000 0.789 53 R N -0.849 119.867 120.500 0.360 0.000 2.449 53 R HA 0.139 4.479 4.340 0.001 0.000 0.262 53 R C 1.763 178.124 176.300 0.100 0.000 1.006 53 R CA -0.119 56.090 56.100 0.182 0.000 1.104 53 R CB -0.687 29.696 30.300 0.139 0.000 1.206 53 R HN 0.123 nan 8.270 nan 0.000 0.538 54 V N 1.602 121.589 119.914 0.122 0.000 2.324 54 V HA -0.363 3.757 4.120 0.001 0.000 0.250 54 V C 1.906 178.020 176.094 0.033 0.000 1.060 54 V CA 2.003 64.340 62.300 0.061 0.000 1.042 54 V CB -0.097 31.770 31.823 0.072 0.000 0.650 54 V HN 0.342 nan 8.190 nan 0.000 0.450 55 K N -0.472 119.950 120.400 0.037 0.000 2.002 55 K HA -0.206 4.115 4.320 0.001 0.000 0.209 55 K C 2.036 178.648 176.600 0.021 0.000 1.048 55 K CA 2.046 58.348 56.287 0.025 0.000 0.930 55 K CB -0.281 32.233 32.500 0.025 0.000 0.714 55 K HN 0.564 nan 8.250 nan 0.000 0.438 56 E N 0.679 120.891 120.200 0.020 0.000 2.051 56 E HA -0.148 4.202 4.350 0.001 0.000 0.192 56 E C 2.047 178.651 176.600 0.007 0.000 0.991 56 E CA 1.093 57.499 56.400 0.011 0.000 0.799 56 E CB -0.292 29.410 29.700 0.004 0.000 0.748 56 E HN -0.015 nan 8.360 nan 0.000 0.449 57 V N 1.076 120.988 119.914 -0.002 0.000 2.407 57 V HA -0.314 3.806 4.120 0.001 0.000 0.248 57 V C 2.502 178.613 176.094 0.028 0.000 1.055 57 V CA 2.135 64.431 62.300 -0.006 0.000 1.049 57 V CB -0.527 31.271 31.823 -0.042 0.000 0.662 57 V HN 0.299 nan 8.190 nan 0.000 0.455 58 Q N -0.267 119.549 119.800 0.026 0.000 2.084 58 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 58 Q C 2.112 178.152 176.000 0.067 0.000 0.978 58 Q CA 2.145 57.970 55.803 0.037 0.000 0.844 58 Q CB -0.202 28.542 28.738 0.010 0.000 0.898 58 Q HN 0.691 nan 8.270 nan 0.000 0.426 59 D N 0.280 120.713 120.400 0.055 0.000 2.084 59 D HA -0.236 4.405 4.640 0.001 0.000 0.194 59 D C 1.679 178.042 176.300 0.105 0.000 0.990 59 D CA 1.632 55.675 54.000 0.071 0.000 0.826 59 D CB -0.235 40.593 40.800 0.047 0.000 0.971 59 D HN 0.434 nan 8.370 nan 0.000 0.453 60 E N -0.103 120.145 120.200 0.080 0.000 2.045 60 E HA -0.218 4.133 4.350 0.001 0.000 0.212 60 E C 2.214 178.917 176.600 0.172 0.000 1.039 60 E CA 2.224 58.676 56.400 0.087 0.000 0.860 60 E CB -0.174 29.536 29.700 0.017 0.000 0.776 60 E HN 0.154 nan 8.360 nan 0.000 0.467 61 V N 1.638 121.665 119.914 0.188 0.000 2.261 61 V HA -0.255 3.865 4.120 0.001 0.000 0.246 61 V C 2.184 178.598 176.094 0.534 0.000 1.047 61 V CA 2.219 64.715 62.300 0.326 0.000 1.015 61 V CB -0.715 31.272 31.823 0.273 0.000 0.642 61 V HN 0.331 nan 8.190 nan 0.000 0.446 62 D N 0.563 121.212 120.400 0.415 0.000 2.133 62 D HA -0.151 4.490 4.640 0.001 0.000 0.195 62 D C 2.180 178.796 176.300 0.525 0.000 0.997 62 D CA 1.741 56.056 54.000 0.526 0.000 0.840 62 D CB -0.618 40.359 40.800 0.295 0.000 0.947 62 D HN 0.479 nan 8.370 nan 0.000 0.452 63 G N -0.376 108.635 108.800 0.352 0.000 2.421 63 G HA2 -0.325 3.635 3.960 0.001 0.000 0.216 63 G HA3 -0.325 3.635 3.960 0.001 0.000 0.216 63 G C 1.620 176.696 174.900 0.293 0.000 1.171 63 G CA 0.889 46.151 45.100 0.271 0.000 0.775 63 G HN 0.344 nan 8.290 nan 0.000 0.543 64 Y N 0.747 121.162 120.300 0.191 0.000 2.114 64 Y HA -0.184 4.366 4.550 0.001 0.000 0.282 64 Y C 2.387 178.328 175.900 0.067 0.000 1.165 64 Y CA 1.964 60.111 58.100 0.079 0.000 1.148 64 Y CB -0.337 38.109 38.460 -0.024 0.000 0.972 64 Y HN 0.177 nan 8.280 nan 0.000 0.504 65 F N -0.356 119.816 119.950 0.371 0.000 2.234 65 F HA -0.161 4.367 4.527 0.000 0.000 0.299 65 F C 2.143 178.113 175.800 0.284 0.000 1.087 65 F CA 1.119 59.281 58.000 0.270 0.000 1.340 65 F CB -0.519 38.643 39.000 0.270 0.000 1.031 65 F HN 0.024 nan 8.300 nan 0.000 0.500 66 L N -0.457 121.023 121.223 0.428 0.000 2.191 66 L HA -0.164 4.177 4.340 0.001 0.000 0.212 66 L C 2.280 179.291 176.870 0.235 0.000 1.103 66 L CA 1.061 56.093 54.840 0.319 0.000 0.769 66 L CB -0.440 41.740 42.059 0.202 0.000 0.908 66 L HN 0.109 nan 8.230 nan 0.000 0.438 67 E N -0.331 119.946 120.200 0.129 0.000 2.230 67 E HA -0.038 4.312 4.350 0.001 0.000 0.192 67 E C 1.357 177.951 176.600 -0.009 0.000 0.987 67 E CA 0.578 56.998 56.400 0.033 0.000 0.841 67 E CB 0.238 29.915 29.700 -0.039 0.000 0.783 67 E HN 0.568 nan 8.360 nan 0.000 0.481 68 N N -1.127 117.533 118.700 -0.067 0.000 2.445 68 N HA -0.043 4.698 4.740 0.001 0.000 0.204 68 N C 0.323 175.849 175.510 0.026 0.000 1.098 68 N CA -0.125 52.898 53.050 -0.044 0.000 0.859 68 N CB 0.611 38.925 38.487 -0.288 0.000 1.249 68 N HN 0.117 nan 8.380 nan 0.000 0.462 69 W N 3.731 124.949 121.300 -0.137 0.000 2.238 69 W HA 0.126 4.787 4.660 0.001 0.000 0.321 69 W C -0.173 176.182 176.519 -0.272 0.000 1.293 69 W CA 0.089 57.264 57.345 -0.283 0.000 1.204 69 W CB 0.611 29.770 29.460 -0.503 0.000 1.167 69 W HN -0.287 nan 8.180 nan 0.000 0.553 70 K N 7.581 127.532 120.400 -0.748 0.000 2.111 70 K HA 0.073 4.394 4.320 0.001 0.000 0.249 70 K C -0.534 175.850 176.600 -0.360 0.000 1.157 70 K CA -0.104 55.928 56.287 -0.424 0.000 1.048 70 K CB -0.748 31.499 32.500 -0.422 0.000 1.498 70 K HN 0.196 nan 8.250 nan 0.000 0.344 71 F N 2.160 122.138 119.950 0.047 0.000 2.518 71 F HA 0.062 4.589 4.527 0.001 0.000 0.359 71 F C -0.593 175.235 175.800 0.046 0.000 1.118 71 F CA -1.492 56.597 58.000 0.148 0.000 1.287 71 F CB 0.162 39.275 39.000 0.189 0.000 1.132 71 F HN 0.336 nan 8.300 nan 0.000 0.587 72 P HA -0.060 nan 4.420 nan 0.000 0.218 72 P C -0.409 176.917 177.300 0.045 0.000 1.149 72 P CA 1.117 64.269 63.100 0.087 0.000 0.817 72 P CB 0.209 31.958 31.700 0.082 0.000 0.785 73 S N -3.744 112.013 115.700 0.095 0.000 2.661 73 S HA 0.322 4.792 4.470 0.001 0.000 0.268 73 S C 0.344 175.006 174.600 0.104 0.000 1.162 73 S CA -0.797 57.381 58.200 -0.036 0.000 0.817 73 S CB -0.309 62.876 63.200 -0.025 0.000 1.141 73 S HN -0.083 nan 8.310 nan 0.000 0.477 74 F N 1.176 121.155 119.950 0.049 0.000 2.259 74 F HA 0.065 4.592 4.527 0.001 0.000 0.298 74 F C 2.518 178.324 175.800 0.009 0.000 1.088 74 F CA 0.292 58.302 58.000 0.016 0.000 1.358 74 F CB -0.021 38.987 39.000 0.013 0.000 1.040 74 F HN 0.435 nan 8.300 nan 0.000 0.505 75 K N 0.681 121.203 120.400 0.203 0.000 2.147 75 K HA -0.131 4.190 4.320 0.001 0.000 0.205 75 K C 2.234 178.906 176.600 0.119 0.000 1.049 75 K CA 1.115 57.480 56.287 0.129 0.000 0.936 75 K CB -0.486 32.071 32.500 0.095 0.000 0.722 75 K HN 0.222 nan 8.250 nan 0.000 0.446 76 A N 1.253 124.161 122.820 0.148 0.000 1.902 76 A HA -0.112 4.208 4.320 0.001 0.000 0.217 76 A C 2.459 180.121 177.584 0.131 0.000 1.181 76 A CA 1.361 53.516 52.037 0.195 0.000 0.623 76 A CB -0.643 18.538 19.000 0.302 0.000 0.818 76 A HN 0.055 nan 8.150 nan 0.000 0.443 77 V N 0.428 120.331 119.914 -0.018 0.000 2.332 77 V HA -0.271 3.849 4.120 0.001 0.000 0.248 77 V C 2.691 178.766 176.094 -0.032 0.000 1.055 77 V CA 2.282 64.425 62.300 -0.261 0.000 1.038 77 V CB -0.847 30.847 31.823 -0.214 0.000 0.651 77 V HN 0.667 nan 8.190 nan 0.000 0.450 78 R N -0.028 120.484 120.500 0.020 0.000 2.073 78 R HA -0.174 4.167 4.340 0.001 0.000 0.234 78 R C 2.308 178.617 176.300 0.016 0.000 1.134 78 R CA 2.221 58.330 56.100 0.014 0.000 0.952 78 R CB -0.607 29.708 30.300 0.025 0.000 0.850 78 R HN 0.526 nan 8.270 nan 0.000 0.433 79 T N 1.111 115.699 114.554 0.055 0.000 2.746 79 T HA -0.169 4.182 4.350 0.001 0.000 0.267 79 T C 1.368 176.097 174.700 0.048 0.000 1.039 79 T CA 1.569 63.700 62.100 0.052 0.000 1.142 79 T CB -0.437 68.492 68.868 0.102 0.000 0.866 79 T HN 0.313 nan 8.240 nan 0.000 0.444 80 F N 1.959 121.891 119.950 -0.030 0.000 2.069 80 F HA -0.071 4.457 4.527 0.001 0.000 0.298 80 F C 1.912 177.624 175.800 -0.147 0.000 1.113 80 F CA 1.243 59.236 58.000 -0.011 0.000 1.214 80 F CB -0.608 38.418 39.000 0.043 0.000 0.978 80 F HN 0.049 nan 8.300 nan 0.000 0.474 81 L N -0.014 121.105 121.223 -0.174 0.000 2.083 81 L HA -0.213 4.127 4.340 0.001 0.000 0.209 81 L C 1.914 178.593 176.870 -0.319 0.000 1.083 81 L CA 1.404 56.066 54.840 -0.295 0.000 0.752 81 L CB -0.909 41.098 42.059 -0.086 0.000 0.899 81 L HN 0.083 nan 8.230 nan 0.000 0.433 82 D N 0.213 120.473 120.400 -0.234 0.000 2.310 82 D HA -0.096 4.544 4.640 0.001 0.000 0.212 82 D C 2.098 178.217 176.300 -0.302 0.000 0.965 82 D CA 1.113 54.987 54.000 -0.209 0.000 0.879 82 D CB 0.131 40.852 40.800 -0.131 0.000 0.921 82 D HN 0.313 nan 8.370 nan 0.000 0.510 83 A N 0.764 123.273 122.820 -0.518 0.000 2.016 83 A HA -0.091 4.229 4.320 0.001 0.000 0.217 83 A C 0.944 178.076 177.584 -0.753 0.000 1.162 83 A CA 0.414 51.988 52.037 -0.772 0.000 0.662 83 A CB -0.195 17.916 19.000 -1.481 0.000 0.812 83 A HN 0.172 nan 8.150 nan 0.000 0.450 84 K N -1.497 118.496 120.400 -0.677 0.000 3.156 84 K HA -0.243 4.077 4.320 0.001 0.000 0.266 84 K C 0.199 176.575 176.600 -0.373 0.000 0.966 84 K CA 0.698 56.733 56.287 -0.421 0.000 0.719 84 K CB -2.188 30.187 32.500 -0.209 0.000 1.333 84 K HN 0.582 nan 8.250 nan 0.000 0.468 85 F N 0.335 120.095 119.950 -0.317 0.000 2.115 85 F HA -0.305 4.223 4.527 0.000 0.000 0.300 85 F C 2.642 178.310 175.800 -0.220 0.000 1.092 85 F CA 1.582 59.417 58.000 -0.274 0.000 1.245 85 F CB -0.206 38.654 39.000 -0.234 0.000 0.995 85 F HN 0.197 nan 8.300 nan 0.000 0.481 86 S N -0.725 114.981 115.700 0.011 0.000 2.399 86 S HA -0.203 4.267 4.470 0.001 0.000 0.231 86 S C 1.816 176.383 174.600 -0.054 0.000 1.022 86 S CA 1.140 59.332 58.200 -0.015 0.000 0.983 86 S CB -0.306 62.900 63.200 0.010 0.000 0.803 86 S HN 0.417 nan 8.310 nan 0.000 0.480 87 E N 0.477 120.631 120.200 -0.076 0.000 2.047 87 E HA -0.111 4.239 4.350 0.001 0.000 0.191 87 E C 2.035 178.568 176.600 -0.111 0.000 0.987 87 E CA 1.169 57.532 56.400 -0.061 0.000 0.799 87 E CB -0.026 29.648 29.700 -0.042 0.000 0.752 87 E HN 0.305 nan 8.360 nan 0.000 0.449 88 V N 0.732 120.500 119.914 -0.244 0.000 2.255 88 V HA -0.293 3.828 4.120 0.001 0.000 0.247 88 V C 2.333 178.209 176.094 -0.364 0.000 1.051 88 V CA 2.248 64.253 62.300 -0.492 0.000 1.018 88 V CB -1.121 30.187 31.823 -0.859 0.000 0.641 88 V HN 0.321 nan 8.190 nan 0.000 0.445 89 T N -0.836 113.526 114.554 -0.321 0.000 2.699 89 T HA -0.262 4.089 4.350 0.001 0.000 0.268 89 T C 1.877 176.467 174.700 -0.182 0.000 1.036 89 T CA 2.047 63.953 62.100 -0.323 0.000 1.147 89 T CB -0.654 68.134 68.868 -0.134 0.000 0.862 89 T HN 0.542 nan 8.240 nan 0.000 0.446 90 C N 0.696 119.957 119.300 -0.064 0.000 2.437 90 C HA 0.167 4.628 4.460 0.001 0.000 0.283 90 C C 2.560 177.589 174.990 0.065 0.000 1.424 90 C CA 0.229 59.274 59.018 0.045 0.000 1.782 90 C CB -1.409 26.367 27.740 0.061 0.000 1.833 90 C HN 0.523 nan 8.230 nan 0.000 0.532 91 L N -1.741 119.496 121.223 0.023 0.000 2.307 91 L HA 0.002 4.342 4.340 0.001 0.000 0.211 91 L C 2.156 179.050 176.870 0.040 0.000 1.099 91 L CA 1.092 55.968 54.840 0.061 0.000 0.816 91 L CB -0.379 41.713 42.059 0.055 0.000 0.952 91 L HN 0.282 nan 8.230 nan 0.000 0.455 92 Y N -0.947 119.170 120.300 -0.305 0.000 2.314 92 Y HA 0.004 4.554 4.550 0.001 0.000 0.294 92 Y C 1.078 176.813 175.900 -0.275 0.000 1.119 92 Y CA 0.795 58.618 58.100 -0.462 0.000 1.179 92 Y CB 0.104 37.951 38.460 -1.023 0.000 1.025 92 Y HN -0.022 nan 8.280 nan 0.000 0.541 93 F N 1.101 121.149 119.950 0.164 0.000 2.798 93 F HA 0.305 4.833 4.527 0.000 0.000 0.333 93 F C -1.663 174.189 175.800 0.087 0.000 1.324 93 F CA -1.830 56.231 58.000 0.102 0.000 1.183 93 F CB 0.518 39.573 39.000 0.091 0.000 1.132 93 F HN -0.070 nan 8.300 nan 0.000 0.521 94 P HA -0.146 nan 4.420 nan 0.000 0.228 94 P C 0.900 178.111 177.300 -0.149 0.000 1.151 94 P CA 1.264 64.340 63.100 -0.040 0.000 0.770 94 P CB 0.285 31.833 31.700 -0.254 0.000 0.786 95 L N -1.470 119.711 121.223 -0.070 0.000 2.700 95 L HA 0.316 4.656 4.340 0.001 0.000 0.234 95 L C 1.212 178.106 176.870 0.039 0.000 1.156 95 L CA -0.623 54.176 54.840 -0.069 0.000 0.946 95 L CB -0.327 41.712 42.059 -0.033 0.000 1.216 95 L HN -0.155 nan 8.230 nan 0.000 0.493 96 A N 0.842 123.767 122.820 0.174 0.000 2.445 96 A HA 0.358 4.678 4.320 0.001 0.000 0.242 96 A C 0.260 177.971 177.584 0.212 0.000 1.075 96 A CA -0.315 51.831 52.037 0.182 0.000 0.777 96 A CB 0.155 19.294 19.000 0.233 0.000 1.013 96 A HN 0.227 nan 8.150 nan 0.000 0.493 97 L N 1.658 122.944 121.223 0.106 0.000 2.456 97 L HA 0.035 4.376 4.340 0.001 0.000 0.272 97 L C 0.837 177.807 176.870 0.167 0.000 1.189 97 L CA -0.470 54.431 54.840 0.102 0.000 0.846 97 L CB 0.195 42.276 42.059 0.037 0.000 1.111 97 L HN 0.759 nan 8.230 nan 0.000 0.475 98 D N 1.224 121.731 120.400 0.177 0.000 2.158 98 D HA -0.201 4.439 4.640 0.001 0.000 0.197 98 D C 1.314 177.653 176.300 0.065 0.000 0.995 98 D CA 1.660 55.763 54.000 0.172 0.000 0.846 98 D CB -0.076 40.802 40.800 0.130 0.000 0.941 98 D HN 0.675 nan 8.370 nan 0.000 0.456 99 D N -0.495 119.944 120.400 0.064 0.000 2.319 99 D HA -0.031 4.609 4.640 0.001 0.000 0.230 99 D C 1.297 177.598 176.300 0.001 0.000 1.094 99 D CA 0.102 54.132 54.000 0.049 0.000 0.856 99 D CB 0.092 40.972 40.800 0.134 0.000 0.915 99 D HN 0.203 nan 8.370 nan 0.000 0.517 100 R N -0.764 119.732 120.500 -0.007 0.000 2.492 100 R HA 0.175 4.515 4.340 0.001 0.000 0.219 100 R C 1.847 178.128 176.300 -0.032 0.000 0.886 100 R CA -0.373 55.733 56.100 0.009 0.000 1.003 100 R CB -0.124 30.138 30.300 -0.063 0.000 1.345 100 R HN -0.018 nan 8.270 nan 0.000 0.631 101 I N 2.870 123.397 120.570 -0.073 0.000 2.300 101 I HA -0.340 3.831 4.170 0.001 0.000 0.252 101 I C 2.420 178.458 176.117 -0.132 0.000 1.119 101 I CA 1.867 63.082 61.300 -0.142 0.000 1.384 101 I CB -0.386 37.301 38.000 -0.522 0.000 1.062 101 I HN 0.297 nan 8.210 nan 0.000 0.426 102 H N -0.672 118.247 119.070 -0.251 0.000 2.457 102 H HA -0.165 4.392 4.556 0.000 0.000 0.294 102 H C 2.087 177.285 175.328 -0.216 0.000 1.064 102 H CA 1.627 57.521 56.048 -0.257 0.000 1.330 102 H CB -1.261 28.294 29.762 -0.345 0.000 1.395 102 H HN 0.439 nan 8.280 nan 0.000 0.541 103 F N 1.769 121.212 119.950 -0.845 0.000 2.102 103 F HA -0.088 4.439 4.527 0.000 0.000 0.298 103 F C 3.178 178.763 175.800 -0.358 0.000 1.105 103 F CA 1.017 58.636 58.000 -0.635 0.000 1.239 103 F CB -0.293 38.456 39.000 -0.418 0.000 0.991 103 F HN 0.321 nan 8.300 nan 0.000 0.474 104 A N -0.557 122.254 122.820 -0.016 0.000 1.883 104 A HA -0.232 4.088 4.320 0.001 0.000 0.217 104 A C 2.230 179.797 177.584 -0.028 0.000 1.186 104 A CA 1.926 53.967 52.037 0.006 0.000 0.624 104 A CB -1.521 17.582 19.000 0.171 0.000 0.822 104 A HN 0.519 nan 8.150 nan 0.000 0.444 105 C N -1.122 118.162 119.300 -0.027 0.000 2.432 105 C HA -0.076 4.384 4.460 0.001 0.000 0.277 105 C C 2.863 177.844 174.990 -0.015 0.000 1.249 105 C CA 1.060 60.066 59.018 -0.020 0.000 1.725 105 C CB -1.368 26.378 27.740 0.011 0.000 2.028 105 C HN 0.608 nan 8.230 nan 0.000 0.477 106 R N 0.372 120.870 120.500 -0.004 0.000 2.080 106 R HA -0.116 4.224 4.340 0.001 0.000 0.236 106 R C 2.342 178.632 176.300 -0.016 0.000 1.137 106 R CA 1.232 57.383 56.100 0.085 0.000 0.943 106 R CB -0.684 29.587 30.300 -0.049 0.000 0.846 106 R HN 0.493 nan 8.270 nan 0.000 0.431 107 L N 1.106 122.219 121.223 -0.183 0.000 2.012 107 L HA -0.209 4.131 4.340 0.001 0.000 0.210 107 L C 2.250 178.935 176.870 -0.307 0.000 1.073 107 L CA 1.598 56.262 54.840 -0.293 0.000 0.748 107 L CB -0.273 41.529 42.059 -0.428 0.000 0.891 107 L HN 0.315 nan 8.230 nan 0.000 0.431 108 L N -1.048 119.977 121.223 -0.329 0.000 2.056 108 L HA -0.212 4.128 4.340 0.001 0.000 0.207 108 L C 2.513 179.016 176.870 -0.612 0.000 1.078 108 L CA 1.632 56.150 54.840 -0.537 0.000 0.749 108 L CB -0.910 40.900 42.059 -0.416 0.000 0.901 108 L HN 0.291 nan 8.230 nan 0.000 0.433 109 T N -0.461 113.836 114.554 -0.429 0.000 2.652 109 T HA -0.230 4.120 4.350 0.001 0.000 0.267 109 T C 1.885 176.185 174.700 -0.668 0.000 1.039 109 T CA 1.680 63.399 62.100 -0.635 0.000 1.153 109 T CB -0.406 68.087 68.868 -0.625 0.000 0.863 109 T HN 0.155 nan 8.240 nan 0.000 0.428 110 V N 1.039 120.722 119.914 -0.384 0.000 2.490 110 V HA -0.082 4.039 4.120 0.001 0.000 0.250 110 V C 2.202 178.169 176.094 -0.212 0.000 1.061 110 V CA 1.332 63.511 62.300 -0.202 0.000 1.064 110 V CB -0.479 31.443 31.823 0.165 0.000 0.670 110 V HN 0.305 nan 8.190 nan 0.000 0.461 111 L N -0.821 120.244 121.223 -0.264 0.000 2.141 111 L HA 0.012 4.352 4.340 0.001 0.000 0.209 111 L C 2.104 178.868 176.870 -0.177 0.000 1.094 111 L CA 1.959 56.686 54.840 -0.187 0.000 0.763 111 L CB -0.955 40.901 42.059 -0.337 0.000 0.908 111 L HN 0.358 nan 8.230 nan 0.000 0.437 112 F N -1.668 118.094 119.950 -0.313 0.000 2.234 112 F HA -0.137 4.390 4.527 0.000 0.000 0.296 112 F C 2.226 177.887 175.800 -0.231 0.000 1.089 112 F CA 0.275 58.085 58.000 -0.317 0.000 1.343 112 F CB -0.084 38.447 39.000 -0.781 0.000 1.040 112 F HN -0.043 nan 8.300 nan 0.000 0.498 113 L N -0.014 121.089 121.223 -0.199 0.000 2.017 113 L HA -0.248 4.093 4.340 0.001 0.000 0.208 113 L C 2.304 179.155 176.870 -0.032 0.000 1.073 113 L CA 1.376 56.042 54.840 -0.290 0.000 0.745 113 L CB -0.551 40.904 42.059 -1.006 0.000 0.894 113 L HN 0.158 nan 8.230 nan 0.000 0.432 114 I N -0.085 120.507 120.570 0.037 0.000 2.179 114 I HA -0.331 3.840 4.170 0.001 0.000 0.242 114 I C 2.213 178.448 176.117 0.197 0.000 1.088 114 I CA 1.696 63.143 61.300 0.244 0.000 1.357 114 I CB -0.382 37.784 38.000 0.277 0.000 1.051 114 I HN 0.330 nan 8.210 nan 0.000 0.409 115 D N 0.957 121.460 120.400 0.173 0.000 2.158 115 D HA -0.305 4.335 4.640 0.001 0.000 0.197 115 D C 1.769 178.171 176.300 0.170 0.000 0.995 115 D CA 1.835 55.939 54.000 0.174 0.000 0.846 115 D CB -0.055 40.908 40.800 0.272 0.000 0.941 115 D HN 0.374 nan 8.370 nan 0.000 0.456 116 D N -1.273 119.231 120.400 0.173 0.000 2.149 116 D HA -0.108 4.532 4.640 0.001 0.000 0.201 116 D C 2.010 178.384 176.300 0.124 0.000 0.972 116 D CA 1.017 55.114 54.000 0.162 0.000 0.835 116 D CB 0.155 41.032 40.800 0.128 0.000 0.966 116 D HN 0.140 nan 8.370 nan 0.000 0.476 117 V N 0.662 120.631 119.914 0.090 0.000 2.295 117 V HA -0.218 3.902 4.120 0.001 0.000 0.246 117 V C 2.591 178.666 176.094 -0.031 0.000 1.049 117 V CA 1.287 63.585 62.300 -0.003 0.000 1.024 117 V CB -0.569 31.221 31.823 -0.056 0.000 0.648 117 V HN 0.363 nan 8.190 nan 0.000 0.447 118 L N -0.009 121.208 121.223 -0.010 0.000 2.127 118 L HA -0.227 4.113 4.340 0.001 0.000 0.211 118 L C 2.552 179.460 176.870 0.064 0.000 1.089 118 L CA 2.010 56.849 54.840 -0.003 0.000 0.757 118 L CB -0.607 41.481 42.059 0.049 0.000 0.899 118 L HN 0.474 nan 8.230 nan 0.000 0.434 119 E N -0.411 119.874 120.200 0.142 0.000 2.338 119 E HA -0.210 4.141 4.350 0.001 0.000 0.197 119 E C 1.211 177.870 176.600 0.099 0.000 1.007 119 E CA 0.886 57.377 56.400 0.150 0.000 0.849 119 E CB 0.162 29.989 29.700 0.213 0.000 0.774 119 E HN 0.556 nan 8.360 nan 0.000 0.506 120 H N -0.595 118.479 119.070 0.008 0.000 2.594 120 H HA 0.250 4.807 4.556 0.001 0.000 0.279 120 H C -0.353 174.965 175.328 -0.016 0.000 1.042 120 H CA 0.234 56.285 56.048 0.004 0.000 1.177 120 H CB 0.188 29.956 29.762 0.010 0.000 1.524 120 H HN 0.179 nan 8.280 nan 0.000 0.537 121 M N -0.922 118.708 119.600 0.051 0.000 2.464 121 M HA 0.495 4.975 4.480 0.001 0.000 0.308 121 M C 0.065 176.374 176.300 0.015 0.000 1.127 121 M CA -1.269 54.035 55.300 0.007 0.000 0.913 121 M CB 2.286 34.853 32.600 -0.055 0.000 1.689 121 M HN -0.001 nan 8.290 nan 0.000 0.445 122 S N 1.492 117.206 115.700 0.023 0.000 2.536 122 S HA -0.112 4.358 4.470 0.001 0.000 0.290 122 S C 0.576 175.221 174.600 0.075 0.000 1.302 122 S CA 0.011 58.245 58.200 0.057 0.000 1.037 122 S CB 0.118 63.347 63.200 0.048 0.000 0.804 122 S HN 0.794 nan 8.310 nan 0.000 0.506 123 F N 2.578 122.530 119.950 0.003 0.000 2.120 123 F HA -0.092 4.435 4.527 0.001 0.000 0.300 123 F C 2.339 178.147 175.800 0.013 0.000 1.095 123 F CA 1.855 59.860 58.000 0.008 0.000 1.249 123 F CB -1.166 37.838 39.000 0.006 0.000 0.995 123 F HN 0.781 nan 8.300 nan 0.000 0.480 124 A N 0.026 122.758 122.820 -0.146 0.000 1.873 124 A HA -0.185 4.135 4.320 0.001 0.000 0.215 124 A C 1.910 179.384 177.584 -0.184 0.000 1.186 124 A CA 1.997 53.901 52.037 -0.221 0.000 0.616 124 A CB -1.224 17.760 19.000 -0.026 0.000 0.823 124 A HN 0.445 nan 8.150 nan 0.000 0.442 125 D N -0.464 119.882 120.400 -0.090 0.000 2.144 125 D HA -0.035 4.606 4.640 0.001 0.000 0.199 125 D C 2.051 178.318 176.300 -0.055 0.000 0.984 125 D CA 1.461 55.429 54.000 -0.054 0.000 0.834 125 D CB -0.391 40.390 40.800 -0.032 0.000 0.955 125 D HN 0.429 nan 8.370 nan 0.000 0.465 126 G N 0.244 108.986 108.800 -0.098 0.000 2.421 126 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 126 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 126 G C 1.468 176.325 174.900 -0.073 0.000 1.171 126 G CA 0.722 45.783 45.100 -0.065 0.000 0.775 126 G HN 0.296 nan 8.290 nan 0.000 0.543 127 E N 0.353 120.388 120.200 -0.274 0.000 2.085 127 E HA -0.108 4.242 4.350 0.001 0.000 0.194 127 E C 2.768 179.288 176.600 -0.134 0.000 0.994 127 E CA 1.059 57.289 56.400 -0.283 0.000 0.801 127 E CB -0.221 29.159 29.700 -0.533 0.000 0.743 127 E HN 0.362 nan 8.360 nan 0.000 0.453 128 A N 0.174 122.935 122.820 -0.098 0.000 1.898 128 A HA -0.205 4.116 4.320 0.001 0.000 0.216 128 A C 2.013 179.609 177.584 0.020 0.000 1.181 128 A CA 1.443 53.456 52.037 -0.040 0.000 0.620 128 A CB -0.955 18.031 19.000 -0.024 0.000 0.819 128 A HN 0.531 nan 8.150 nan 0.000 0.442 129 Y N 1.275 121.530 120.300 -0.075 0.000 2.081 129 Y HA -0.309 4.241 4.550 0.001 0.000 0.280 129 Y C 2.193 178.070 175.900 -0.038 0.000 1.163 129 Y CA 2.265 60.340 58.100 -0.042 0.000 1.135 129 Y CB -0.729 37.717 38.460 -0.024 0.000 0.970 129 Y HN 0.482 nan 8.280 nan 0.000 0.498 130 N N -0.281 118.432 118.700 0.020 0.000 2.166 130 N HA -0.206 4.535 4.740 0.001 0.000 0.186 130 N C 1.456 176.884 175.510 -0.137 0.000 1.019 130 N CA 1.130 54.137 53.050 -0.072 0.000 0.856 130 N CB -0.342 38.131 38.487 -0.024 0.000 0.993 130 N HN 0.519 nan 8.380 nan 0.000 0.426 131 N N 0.494 119.125 118.700 -0.115 0.000 2.205 131 N HA -0.172 4.569 4.740 0.001 0.000 0.186 131 N C 1.822 177.250 175.510 -0.137 0.000 1.015 131 N CA 0.569 53.541 53.050 -0.129 0.000 0.862 131 N CB 0.029 38.458 38.487 -0.097 0.000 0.986 131 N HN 0.229 nan 8.380 nan 0.000 0.429 132 R N 0.465 120.882 120.500 -0.138 0.000 2.075 132 R HA -0.015 4.326 4.340 0.001 0.000 0.226 132 R C 1.585 177.795 176.300 -0.151 0.000 1.114 132 R CA 0.834 56.852 56.100 -0.136 0.000 0.972 132 R CB 0.056 30.275 30.300 -0.136 0.000 0.869 132 R HN 0.070 nan 8.270 nan 0.000 0.437 133 L N 0.636 121.739 121.223 -0.201 0.000 2.095 133 L HA -0.026 4.314 4.340 0.001 0.000 0.204 133 L C 2.168 178.972 176.870 -0.110 0.000 1.080 133 L CA 1.353 56.108 54.840 -0.141 0.000 0.759 133 L CB -0.460 41.495 42.059 -0.174 0.000 0.914 133 L HN 0.192 nan 8.230 nan 0.000 0.439 134 I N -0.069 120.364 120.570 -0.228 0.000 2.151 134 I HA -0.262 3.908 4.170 0.001 0.000 0.243 134 I C -0.310 175.565 176.117 -0.403 0.000 1.080 134 I CA 1.540 62.541 61.300 -0.497 0.000 1.339 134 I CB -1.437 36.057 38.000 -0.842 0.000 1.039 134 I HN 0.227 nan 8.210 nan 0.000 0.409 135 P HA -0.137 nan 4.420 nan 0.000 0.218 135 P C 1.807 179.075 177.300 -0.053 0.000 1.149 135 P CA 1.505 64.509 63.100 -0.160 0.000 0.817 135 P CB 0.003 31.632 31.700 -0.118 0.000 0.785 136 I N -1.397 119.172 120.570 -0.003 0.000 2.353 136 I HA -0.168 4.002 4.170 0.001 0.000 0.248 136 I C 2.041 178.263 176.117 0.175 0.000 1.119 136 I CA 1.241 62.629 61.300 0.146 0.000 1.417 136 I CB -0.632 37.462 38.000 0.157 0.000 1.078 136 I HN -0.083 nan 8.210 nan 0.000 0.421 137 S N 0.581 116.330 115.700 0.081 0.000 2.399 137 S HA -0.102 4.368 4.470 0.001 0.000 0.231 137 S C 2.038 176.514 174.600 -0.208 0.000 1.022 137 S CA 1.059 59.259 58.200 -0.001 0.000 0.983 137 S CB -0.217 63.002 63.200 0.031 0.000 0.803 137 S HN 0.376 nan 8.310 nan 0.000 0.480 138 R N 0.128 120.572 120.500 -0.093 0.000 2.115 138 R HA 0.037 4.377 4.340 0.001 0.000 0.226 138 R C 1.711 177.972 176.300 -0.065 0.000 1.100 138 R CA 0.842 56.884 56.100 -0.097 0.000 0.980 138 R CB -0.305 29.957 30.300 -0.065 0.000 0.875 138 R HN 0.518 nan 8.270 nan 0.000 0.445 139 G N 1.195 109.999 108.800 0.006 0.000 2.144 139 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 139 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 139 G C 0.160 175.143 174.900 0.138 0.000 0.988 139 G CA 0.279 45.421 45.100 0.071 0.000 0.659 139 G HN 0.272 nan 8.290 nan 0.000 0.522 140 D N -0.230 120.216 120.400 0.076 0.000 2.349 140 D HA 0.247 4.887 4.640 0.001 0.000 0.224 140 D C 0.815 177.151 176.300 0.061 0.000 1.029 140 D CA 0.819 54.848 54.000 0.049 0.000 0.879 140 D CB 0.887 41.687 40.800 -0.000 0.000 0.906 140 D HN 0.376 nan 8.370 nan 0.000 0.528 141 V N 1.779 121.757 119.914 0.106 0.000 2.733 141 V HA 0.145 4.266 4.120 0.001 0.000 0.306 141 V C -0.257 175.861 176.094 0.040 0.000 1.084 141 V CA -0.999 61.334 62.300 0.056 0.000 0.905 141 V CB 2.987 34.819 31.823 0.016 0.000 1.010 141 V HN -0.116 nan 8.190 nan 0.000 0.424 142 L N 6.172 127.345 121.223 -0.084 0.000 2.452 142 L HA 0.408 4.748 4.340 0.001 0.000 0.267 142 L C -1.835 174.861 176.870 -0.289 0.000 1.188 142 L CA -1.136 53.506 54.840 -0.330 0.000 0.821 142 L CB 0.543 42.459 42.059 -0.238 0.000 1.102 142 L HN 0.473 nan 8.230 nan 0.000 0.470 143 P HA 0.084 nan 4.420 nan 0.000 0.281 143 P C 0.211 177.465 177.300 -0.077 0.000 1.249 143 P CA -0.496 62.515 63.100 -0.149 0.000 0.810 143 P CB 1.311 32.972 31.700 -0.065 0.000 1.008 144 D N 1.722 122.120 120.400 -0.003 0.000 2.182 144 D HA -0.214 4.426 4.640 0.001 0.000 0.201 144 D C 1.081 177.381 176.300 0.000 0.000 0.986 144 D CA 1.014 55.014 54.000 -0.001 0.000 0.847 144 D CB 0.041 40.852 40.800 0.019 0.000 0.942 144 D HN 0.302 nan 8.370 nan 0.000 0.467 145 R N -1.841 118.702 120.500 0.071 0.000 3.785 145 R HA -0.145 4.195 4.340 0.001 0.000 0.476 145 R C 1.055 177.290 176.300 -0.108 0.000 0.905 145 R CA 1.778 57.819 56.100 -0.098 0.000 1.412 145 R CB -2.126 28.063 30.300 -0.185 0.000 2.077 145 R HN 0.226 nan 8.270 nan 0.000 0.504 146 T N -0.707 113.882 114.554 0.057 0.000 2.985 146 T HA 0.268 4.619 4.350 0.001 0.000 0.254 146 T C -0.275 174.503 174.700 0.129 0.000 1.021 146 T CA 0.163 62.293 62.100 0.050 0.000 0.957 146 T CB 0.322 69.189 68.868 -0.001 0.000 1.047 146 T HN 0.127 nan 8.240 nan 0.000 0.511 147 K N 2.140 122.653 120.400 0.188 0.000 2.404 147 K HA 0.293 4.614 4.320 0.001 0.000 0.257 147 K C -2.330 174.285 176.600 0.024 0.000 1.026 147 K CA -1.999 54.331 56.287 0.072 0.000 0.951 147 K CB 2.026 34.536 32.500 0.017 0.000 1.203 147 K HN -0.110 nan 8.250 nan 0.000 0.446 148 P HA -0.295 nan 4.420 nan 0.000 0.216 148 P C 1.210 178.149 177.300 -0.602 0.000 1.153 148 P CA 1.289 63.842 63.100 -0.912 0.000 0.858 148 P CB 0.234 31.578 31.700 -0.593 0.000 0.789 149 E N 0.410 120.423 120.200 -0.311 0.000 2.267 149 E HA -0.239 4.111 4.350 0.001 0.000 0.197 149 E C 1.536 178.120 176.600 -0.027 0.000 0.998 149 E CA 1.481 57.882 56.400 0.001 0.000 0.830 149 E CB -0.751 28.980 29.700 0.051 0.000 0.751 149 E HN 0.387 nan 8.360 nan 0.000 0.491 150 E N -0.071 120.082 120.200 -0.078 0.000 2.057 150 E HA -0.010 4.340 4.350 0.001 0.000 0.190 150 E C 2.003 178.681 176.600 0.130 0.000 0.969 150 E CA 0.938 57.354 56.400 0.027 0.000 0.812 150 E CB -0.247 29.479 29.700 0.043 0.000 0.777 150 E HN 0.438 nan 8.360 nan 0.000 0.455 151 F N 0.315 120.323 119.950 0.097 0.000 2.325 151 F HA 0.072 4.600 4.527 0.001 0.000 0.299 151 F C 1.850 177.787 175.800 0.228 0.000 1.090 151 F CA 0.485 58.572 58.000 0.146 0.000 1.392 151 F CB -0.440 38.600 39.000 0.067 0.000 1.053 151 F HN -0.106 nan 8.300 nan 0.000 0.521 152 I N 0.683 121.114 120.570 -0.231 0.000 2.202 152 I HA -0.256 3.914 4.170 0.001 0.000 0.242 152 I C 2.482 178.674 176.117 0.125 0.000 1.091 152 I CA 1.353 62.654 61.300 0.002 0.000 1.368 152 I CB -0.514 37.458 38.000 -0.047 0.000 1.058 152 I HN 0.221 nan 8.210 nan 0.000 0.410 153 L N -0.645 120.672 121.223 0.157 0.000 2.056 153 L HA -0.255 4.086 4.340 0.001 0.000 0.207 153 L C 2.680 179.742 176.870 0.319 0.000 1.078 153 L CA 1.464 56.442 54.840 0.229 0.000 0.749 153 L CB -0.658 41.578 42.059 0.295 0.000 0.901 153 L HN 0.250 nan 8.230 nan 0.000 0.433 154 Y N 1.209 121.639 120.300 0.217 0.000 2.114 154 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 154 Y C 2.295 178.319 175.900 0.206 0.000 1.143 154 Y CA 1.994 60.227 58.100 0.222 0.000 1.135 154 Y CB -0.123 38.448 38.460 0.185 0.000 0.980 154 Y HN 0.213 nan 8.280 nan 0.000 0.499 155 D N -0.055 120.547 120.400 0.335 0.000 2.178 155 D HA -0.152 4.488 4.640 0.001 0.000 0.202 155 D C 2.084 178.426 176.300 0.069 0.000 0.974 155 D CA 1.112 55.246 54.000 0.223 0.000 0.841 155 D CB -0.477 40.516 40.800 0.322 0.000 0.953 155 D HN 0.373 nan 8.370 nan 0.000 0.478 156 L N -0.664 120.560 121.223 0.003 0.000 2.005 156 L HA -0.064 4.276 4.340 0.001 0.000 0.207 156 L C 1.931 178.648 176.870 -0.255 0.000 1.072 156 L CA 1.659 56.405 54.840 -0.158 0.000 0.744 156 L CB -0.862 41.014 42.059 -0.305 0.000 0.895 156 L HN 0.087 nan 8.230 nan 0.000 0.433 157 W N 0.039 121.255 121.300 -0.139 0.000 2.363 157 W HA -0.126 4.534 4.660 0.001 0.000 0.296 157 W C 2.531 178.919 176.519 -0.219 0.000 1.212 157 W CA 0.846 58.065 57.345 -0.210 0.000 1.260 157 W CB -0.033 29.318 29.460 -0.182 0.000 1.131 157 W HN 0.149 nan 8.180 nan 0.000 0.530 158 E N -0.014 120.169 120.200 -0.029 0.000 2.106 158 E HA -0.169 4.181 4.350 0.001 0.000 0.192 158 E C 2.247 178.844 176.600 -0.005 0.000 0.984 158 E CA 1.785 58.136 56.400 -0.081 0.000 0.806 158 E CB -0.738 28.844 29.700 -0.197 0.000 0.750 158 E HN 0.331 nan 8.360 nan 0.000 0.458 159 S N 0.137 115.849 115.700 0.021 0.000 2.406 159 S HA -0.056 4.415 4.470 0.001 0.000 0.228 159 S C 2.123 176.712 174.600 -0.017 0.000 1.020 159 S CA 0.639 58.904 58.200 0.109 0.000 0.965 159 S CB -0.203 63.153 63.200 0.260 0.000 0.798 159 S HN 0.107 nan 8.310 nan 0.000 0.488 160 M N 0.983 120.428 119.600 -0.258 0.000 2.156 160 M HA 0.073 4.553 4.480 0.001 0.000 0.264 160 M C 2.694 178.933 176.300 -0.102 0.000 1.067 160 M CA 1.269 56.262 55.300 -0.511 0.000 1.131 160 M CB -0.250 31.907 32.600 -0.738 0.000 1.368 160 M HN 0.251 nan 8.290 nan 0.000 0.416 161 R N 0.014 120.501 120.500 -0.021 0.000 2.115 161 R HA -0.042 4.298 4.340 0.001 0.000 0.230 161 R C 2.211 178.541 176.300 0.049 0.000 1.111 161 R CA 1.306 57.428 56.100 0.038 0.000 0.976 161 R CB -0.369 29.948 30.300 0.028 0.000 0.870 161 R HN 0.353 nan 8.270 nan 0.000 0.445 162 A N -0.306 122.546 122.820 0.053 0.000 2.014 162 A HA -0.175 4.145 4.320 0.001 0.000 0.218 162 A C 1.744 179.381 177.584 0.088 0.000 1.163 162 A CA 1.323 53.401 52.037 0.068 0.000 0.652 162 A CB -0.410 18.642 19.000 0.086 0.000 0.808 162 A HN 0.373 nan 8.150 nan 0.000 0.449 163 H N -1.646 117.436 119.070 0.021 0.000 2.465 163 H HA 0.103 4.660 4.556 0.000 0.000 0.289 163 H C -0.472 174.851 175.328 -0.008 0.000 1.022 163 H CA 1.295 57.362 56.048 0.032 0.000 1.340 163 H CB 0.451 30.238 29.762 0.042 0.000 1.437 163 H HN 0.349 nan 8.280 nan 0.000 0.539 164 D N -0.965 119.521 120.400 0.143 0.000 2.684 164 D HA 0.112 4.753 4.640 0.001 0.000 0.233 164 D C 0.622 177.004 176.300 0.137 0.000 1.374 164 D CA 0.488 54.541 54.000 0.087 0.000 0.906 164 D CB -0.145 40.679 40.800 0.041 0.000 1.526 164 D HN 0.325 nan 8.370 nan 0.000 0.518 165 A N 2.349 125.213 122.820 0.074 0.000 1.908 165 A HA -0.194 4.126 4.320 0.001 0.000 0.218 165 A C 1.880 179.497 177.584 0.055 0.000 1.181 165 A CA 1.879 53.951 52.037 0.059 0.000 0.627 165 A CB -0.296 18.720 19.000 0.026 0.000 0.818 165 A HN 0.603 nan 8.150 nan 0.000 0.445 166 E N -0.260 119.965 120.200 0.042 0.000 2.033 166 E HA -0.210 4.140 4.350 0.001 0.000 0.199 166 E C 1.918 178.550 176.600 0.054 0.000 1.011 166 E CA 1.601 58.018 56.400 0.029 0.000 0.815 166 E CB -0.233 29.475 29.700 0.013 0.000 0.755 166 E HN 0.631 nan 8.360 nan 0.000 0.451 167 L N 0.046 121.331 121.223 0.104 0.000 2.217 167 L HA -0.051 4.289 4.340 0.001 0.000 0.211 167 L C 2.578 179.612 176.870 0.274 0.000 1.107 167 L CA 0.561 55.509 54.840 0.180 0.000 0.783 167 L CB -0.334 41.837 42.059 0.186 0.000 0.919 167 L HN 0.215 nan 8.230 nan 0.000 0.442 168 A N 0.955 123.939 122.820 0.273 0.000 1.877 168 A HA -0.250 4.071 4.320 0.001 0.000 0.216 168 A C 1.956 179.538 177.584 -0.003 0.000 1.186 168 A CA 2.217 54.274 52.037 0.035 0.000 0.620 168 A CB -0.804 18.233 19.000 0.063 0.000 0.822 168 A HN 0.530 nan 8.150 nan 0.000 0.443 169 N N -0.405 118.290 118.700 -0.009 0.000 2.309 169 N HA -0.120 4.621 4.740 0.001 0.000 0.182 169 N C 1.448 176.901 175.510 -0.095 0.000 1.018 169 N CA 0.867 53.868 53.050 -0.083 0.000 0.876 169 N CB -0.076 38.376 38.487 -0.059 0.000 0.972 169 N HN 0.389 nan 8.380 nan 0.000 0.434 170 E N 0.516 120.692 120.200 -0.039 0.000 2.204 170 E HA -0.094 4.256 4.350 0.001 0.000 0.195 170 E C 1.840 178.399 176.600 -0.068 0.000 0.990 170 E CA 0.728 57.103 56.400 -0.040 0.000 0.821 170 E CB 0.079 29.780 29.700 0.001 0.000 0.750 170 E HN 0.273 nan 8.360 nan 0.000 0.477 171 V N 0.726 120.594 119.914 -0.077 0.000 3.052 171 V HA -0.114 4.007 4.120 0.001 0.000 0.254 171 V C 2.252 178.249 176.094 -0.161 0.000 1.100 171 V CA 0.352 62.602 62.300 -0.083 0.000 1.112 171 V CB -0.293 31.475 31.823 -0.092 0.000 0.738 171 V HN 0.117 nan 8.190 nan 0.000 0.469 172 L N 0.942 121.959 121.223 -0.344 0.000 1.971 172 L HA -0.218 4.122 4.340 0.001 0.000 0.215 172 L C 2.536 178.824 176.870 -0.970 0.000 1.072 172 L CA 2.466 56.788 54.840 -0.862 0.000 0.758 172 L CB -0.630 40.962 42.059 -0.778 0.000 0.889 172 L HN 0.381 nan 8.230 nan 0.000 0.433 173 E N -0.803 119.103 120.200 -0.490 0.000 2.077 173 E HA -0.143 4.208 4.350 0.001 0.000 0.193 173 E C -0.425 176.062 176.600 -0.189 0.000 0.989 173 E CA 1.361 57.599 56.400 -0.270 0.000 0.800 173 E CB -1.160 28.494 29.700 -0.077 0.000 0.746 173 E HN 0.327 nan 8.360 nan 0.000 0.452 174 P HA -0.175 nan 4.420 nan 0.000 0.216 174 P C 1.445 178.730 177.300 -0.024 0.000 1.153 174 P CA 2.452 65.516 63.100 -0.060 0.000 0.858 174 P CB -0.318 31.347 31.700 -0.057 0.000 0.789 175 T N -3.220 111.257 114.554 -0.129 0.000 2.951 175 T HA -0.109 4.241 4.350 0.001 0.000 0.268 175 T C 1.541 176.328 174.700 0.146 0.000 1.073 175 T CA 0.922 63.027 62.100 0.010 0.000 1.134 175 T CB -0.885 68.000 68.868 0.027 0.000 0.884 175 T HN -0.190 nan 8.240 nan 0.000 0.479 176 F N 1.383 121.359 119.950 0.043 0.000 2.128 176 F HA 0.168 4.696 4.527 0.001 0.000 0.295 176 F C 2.742 178.559 175.800 0.028 0.000 1.100 176 F CA -0.357 57.648 58.000 0.007 0.000 1.260 176 F CB -1.344 37.621 39.000 -0.059 0.000 1.009 176 F HN 0.028 nan 8.300 nan 0.000 0.476 177 V N 0.258 120.299 119.914 0.213 0.000 2.282 177 V HA -0.348 3.772 4.120 0.001 0.000 0.249 177 V C 2.297 178.466 176.094 0.126 0.000 1.057 177 V CA 2.112 64.493 62.300 0.136 0.000 1.032 177 V CB -0.960 30.923 31.823 0.100 0.000 0.645 177 V HN 0.323 nan 8.190 nan 0.000 0.447 178 F N 0.011 119.987 119.950 0.044 0.000 2.134 178 F HA -0.206 4.322 4.527 0.001 0.000 0.299 178 F C 2.285 178.120 175.800 0.059 0.000 1.097 178 F CA 1.958 59.976 58.000 0.031 0.000 1.264 178 F CB -0.283 38.713 39.000 -0.007 0.000 1.001 178 F HN 0.052 nan 8.300 nan 0.000 0.479 179 M N 0.008 119.565 119.600 -0.072 0.000 2.067 179 M HA -0.192 4.288 4.480 0.001 0.000 0.260 179 M C 2.330 178.562 176.300 -0.113 0.000 1.069 179 M CA 1.838 57.068 55.300 -0.117 0.000 1.117 179 M CB -0.462 32.218 32.600 0.132 0.000 1.334 179 M HN 0.008 nan 8.290 nan 0.000 0.407 180 R N -0.061 120.426 120.500 -0.023 0.000 2.193 180 R HA -0.061 4.279 4.340 0.001 0.000 0.229 180 R C 2.059 178.350 176.300 -0.015 0.000 1.110 180 R CA 1.200 57.295 56.100 -0.010 0.000 0.988 180 R CB -0.383 29.929 30.300 0.020 0.000 0.871 180 R HN 0.371 nan 8.270 nan 0.000 0.458 181 A N 0.440 123.218 122.820 -0.069 0.000 2.167 181 A HA -0.070 4.250 4.320 0.001 0.000 0.214 181 A C 1.639 179.175 177.584 -0.081 0.000 1.151 181 A CA 0.685 52.689 52.037 -0.054 0.000 0.735 181 A CB 0.091 19.052 19.000 -0.064 0.000 0.802 181 A HN 0.117 nan 8.150 nan 0.000 0.467 182 Q N 0.308 120.012 119.800 -0.160 0.000 2.378 182 Q HA -0.025 4.316 4.340 0.001 0.000 0.205 182 Q C 0.659 176.667 176.000 0.013 0.000 0.954 182 Q CA 1.115 56.848 55.803 -0.117 0.000 0.901 182 Q CB -0.933 27.688 28.738 -0.195 0.000 0.981 182 Q HN 0.715 nan 8.270 nan 0.000 0.483 183 T N 0.471 115.060 114.554 0.058 0.000 2.771 183 T HA 0.095 4.446 4.350 0.001 0.000 0.277 183 T C -0.042 174.818 174.700 0.267 0.000 0.919 183 T CA -0.478 61.721 62.100 0.166 0.000 1.163 183 T CB 0.223 69.186 68.868 0.158 0.000 0.876 183 T HN -0.099 nan 8.240 nan 0.000 0.545 184 D N 4.293 124.817 120.400 0.207 0.000 2.383 184 D HA 0.231 4.871 4.640 0.001 0.000 0.252 184 D C 0.707 177.069 176.300 0.104 0.000 1.166 184 D CA 0.176 54.258 54.000 0.137 0.000 0.879 184 D CB 0.722 41.576 40.800 0.090 0.000 1.164 184 D HN 0.693 nan 8.370 nan 0.000 0.462 185 R N 1.176 121.676 120.500 0.001 0.000 2.664 185 R HA 0.505 4.846 4.340 0.001 0.000 0.260 185 R C -0.298 175.958 176.300 -0.073 0.000 1.062 185 R CA -0.039 55.990 56.100 -0.118 0.000 0.902 185 R CB 0.260 30.325 30.300 -0.391 0.000 1.258 185 R HN 0.441 nan 8.270 nan 0.000 0.465 186 A N 2.085 124.862 122.820 -0.072 0.000 5.584 186 A HA -0.262 4.058 4.320 0.001 0.000 0.303 186 A C 0.065 177.642 177.584 -0.011 0.000 1.923 186 A CA 2.059 54.072 52.037 -0.040 0.000 0.717 186 A CB -1.393 17.581 19.000 -0.043 0.000 1.281 186 A HN 1.652 nan 8.150 nan 0.000 0.379 187 R N -2.201 118.298 120.500 -0.000 0.000 1.282 187 R HA 0.050 4.391 4.340 0.001 0.000 0.415 187 R C -0.892 175.403 176.300 -0.008 0.000 1.333 187 R CA 1.080 57.185 56.100 0.008 0.000 1.160 187 R CB -1.381 28.946 30.300 0.045 0.000 3.395 187 R HN 2.675 nan 8.270 nan 0.000 0.494 188 L N 2.598 123.798 121.223 -0.039 0.000 3.787 188 L HA 0.095 4.436 4.340 0.001 0.000 0.191 188 L C -1.143 175.705 176.870 -0.038 0.000 1.023 188 L CA 1.149 55.967 54.840 -0.037 0.000 1.043 188 L CB 0.208 42.264 42.059 -0.006 0.000 1.357 188 L HN 1.007 nan 8.230 nan 0.000 0.383 189 S N 1.399 117.077 115.700 -0.035 0.000 3.598 189 S HA -0.043 4.427 4.470 0.001 0.000 0.602 189 S C -0.677 173.918 174.600 -0.008 0.000 0.614 189 S CA 0.890 59.099 58.200 0.014 0.000 1.417 189 S CB -1.222 62.050 63.200 0.119 0.000 0.922 189 S HN 0.707 nan 8.310 nan 0.000 0.924 190 I N 2.812 123.289 120.570 -0.156 0.000 2.548 190 I HA 0.337 4.508 4.170 0.001 0.000 0.287 190 I C 0.189 176.170 176.117 -0.227 0.000 1.103 190 I CA -0.586 60.683 61.300 -0.051 0.000 1.049 190 I CB 2.008 40.012 38.000 0.007 0.000 1.232 190 I HN 0.524 nan 8.210 nan 0.000 0.429 191 H N 2.749 121.814 119.070 -0.009 0.000 2.986 191 H HA 0.157 4.713 4.556 0.001 0.000 0.267 191 H C -0.183 175.132 175.328 -0.023 0.000 1.072 191 H CA -0.129 55.904 56.048 -0.025 0.000 1.202 191 H CB 0.641 30.381 29.762 -0.037 0.000 1.535 191 H HN 0.471 nan 8.280 nan 0.000 0.522 192 E N 1.131 121.376 120.200 0.076 0.000 2.214 192 E HA 0.088 4.438 4.350 0.001 0.000 0.274 192 E C 0.725 177.407 176.600 0.138 0.000 0.977 192 E CA -0.544 55.896 56.400 0.066 0.000 0.827 192 E CB 2.336 32.035 29.700 -0.001 0.000 1.130 192 E HN 0.141 nan 8.360 nan 0.000 0.394 193 L N 1.887 123.187 121.223 0.129 0.000 1.970 193 L HA -0.210 4.130 4.340 0.001 0.000 0.212 193 L C 2.075 179.105 176.870 0.266 0.000 1.071 193 L CA 2.424 57.375 54.840 0.184 0.000 0.751 193 L CB -0.880 41.268 42.059 0.148 0.000 0.889 193 L HN 0.868 nan 8.230 nan 0.000 0.432 194 G N -1.291 107.651 108.800 0.236 0.000 2.628 194 G HA2 -0.374 3.586 3.960 0.001 0.000 0.217 194 G HA3 -0.374 3.586 3.960 0.001 0.000 0.217 194 G C 1.162 176.229 174.900 0.278 0.000 1.240 194 G CA 1.265 46.515 45.100 0.250 0.000 0.792 194 G HN 0.462 nan 8.290 nan 0.000 0.593 195 H N -1.141 118.009 119.070 0.134 0.000 2.357 195 H HA -0.137 4.420 4.556 0.001 0.000 0.296 195 H C 2.069 177.490 175.328 0.156 0.000 1.108 195 H CA 1.649 57.772 56.048 0.125 0.000 1.273 195 H CB -0.599 29.225 29.762 0.103 0.000 1.367 195 H HN 0.527 nan 8.280 nan 0.000 0.498 196 Y N 0.626 121.045 120.300 0.198 0.000 2.114 196 Y HA -0.197 4.354 4.550 0.000 0.000 0.284 196 Y C 2.234 178.241 175.900 0.179 0.000 1.143 196 Y CA 1.410 59.602 58.100 0.153 0.000 1.135 196 Y CB -0.381 38.136 38.460 0.096 0.000 0.980 196 Y HN 0.084 nan 8.280 nan 0.000 0.499 197 L N 0.064 121.400 121.223 0.188 0.000 2.046 197 L HA -0.225 4.116 4.340 0.001 0.000 0.208 197 L C 2.287 179.130 176.870 -0.045 0.000 1.077 197 L CA 1.817 56.679 54.840 0.038 0.000 0.747 197 L CB -0.622 41.517 42.059 0.134 0.000 0.896 197 L HN 0.323 nan 8.230 nan 0.000 0.432 198 E N -0.638 119.574 120.200 0.020 0.000 2.110 198 E HA -0.284 4.066 4.350 0.001 0.000 0.193 198 E C 2.012 178.601 176.600 -0.019 0.000 0.988 198 E CA 1.579 57.973 56.400 -0.010 0.000 0.804 198 E CB -0.270 29.419 29.700 -0.018 0.000 0.745 198 E HN 0.504 nan 8.360 nan 0.000 0.458 199 Y N 1.321 121.539 120.300 -0.138 0.000 2.293 199 Y HA -0.115 4.435 4.550 0.001 0.000 0.291 199 Y C 1.986 177.775 175.900 -0.186 0.000 1.137 199 Y CA 1.163 59.175 58.100 -0.146 0.000 1.202 199 Y CB 0.263 38.640 38.460 -0.139 0.000 0.990 199 Y HN -0.177 nan 8.280 nan 0.000 0.537 200 R N 0.828 121.156 120.500 -0.286 0.000 2.153 200 R HA -0.065 4.276 4.340 0.001 0.000 0.218 200 R C 1.885 178.033 176.300 -0.254 0.000 1.072 200 R CA 1.212 57.105 56.100 -0.345 0.000 0.990 200 R CB -0.419 29.692 30.300 -0.314 0.000 0.889 200 R HN 0.590 nan 8.270 nan 0.000 0.452 201 E N 0.836 120.917 120.200 -0.199 0.000 2.153 201 E HA -0.161 4.189 4.350 0.001 0.000 0.194 201 E C 1.647 178.169 176.600 -0.131 0.000 0.988 201 E CA 0.892 57.205 56.400 -0.145 0.000 0.811 201 E CB 0.065 29.700 29.700 -0.108 0.000 0.746 201 E HN 0.062 nan 8.360 nan 0.000 0.466 202 K N 1.886 122.183 120.400 -0.172 0.000 2.444 202 K HA -0.059 4.262 4.320 0.001 0.000 0.193 202 K C -0.127 176.367 176.600 -0.176 0.000 1.024 202 K CA 0.227 56.424 56.287 -0.150 0.000 1.077 202 K CB -0.110 32.307 32.500 -0.138 0.000 0.833 202 K HN -0.070 nan 8.250 nan 0.000 0.517 203 D N 2.304 122.571 120.400 -0.222 0.000 2.570 203 D HA -0.086 4.554 4.640 0.001 0.000 0.243 203 D C 1.458 177.729 176.300 -0.048 0.000 1.171 203 D CA 0.307 54.205 54.000 -0.171 0.000 0.879 203 D CB 1.140 41.861 40.800 -0.131 0.000 1.143 203 D HN 0.062 nan 8.370 nan 0.000 0.511 204 V N 2.919 122.836 119.914 0.005 0.000 2.594 204 V HA -0.069 4.051 4.120 0.001 0.000 0.253 204 V C 2.071 178.244 176.094 0.131 0.000 1.069 204 V CA 1.755 64.105 62.300 0.083 0.000 1.082 204 V CB -0.836 31.066 31.823 0.132 0.000 0.680 204 V HN 0.556 nan 8.190 nan 0.000 0.469 205 G N 0.383 109.276 108.800 0.154 0.000 2.394 205 G HA2 -0.113 3.847 3.960 0.001 0.000 0.215 205 G HA3 -0.113 3.847 3.960 0.001 0.000 0.215 205 G C 1.553 176.427 174.900 -0.044 0.000 1.165 205 G CA 0.514 45.620 45.100 0.010 0.000 0.784 205 G HN 0.466 nan 8.290 nan 0.000 0.535 206 K N 1.231 121.639 120.400 0.013 0.000 2.283 206 K HA 0.123 4.443 4.320 0.001 0.000 0.202 206 K C 2.603 179.224 176.600 0.035 0.000 1.048 206 K CA 0.998 57.306 56.287 0.035 0.000 0.948 206 K CB -0.561 31.956 32.500 0.029 0.000 0.742 206 K HN 0.290 nan 8.250 nan 0.000 0.458 207 A N 1.643 124.475 122.820 0.020 0.000 1.897 207 A HA -0.042 4.278 4.320 0.001 0.000 0.215 207 A C 2.223 179.817 177.584 0.017 0.000 1.181 207 A CA 0.716 52.769 52.037 0.027 0.000 0.620 207 A CB -0.513 18.501 19.000 0.022 0.000 0.821 207 A HN 0.208 nan 8.150 nan 0.000 0.443 208 L N -0.327 120.883 121.223 -0.022 0.000 2.017 208 L HA -0.168 4.172 4.340 0.001 0.000 0.208 208 L C 2.496 179.344 176.870 -0.037 0.000 1.073 208 L CA 1.478 56.274 54.840 -0.073 0.000 0.745 208 L CB -0.365 41.568 42.059 -0.210 0.000 0.894 208 L HN 0.427 nan 8.230 nan 0.000 0.432 209 L N -0.783 120.444 121.223 0.006 0.000 2.013 209 L HA -0.295 4.045 4.340 0.001 0.000 0.212 209 L C 2.635 179.622 176.870 0.196 0.000 1.073 209 L CA 1.682 56.632 54.840 0.183 0.000 0.753 209 L CB -0.567 41.621 42.059 0.215 0.000 0.890 209 L HN 0.252 nan 8.230 nan 0.000 0.432 210 S N -0.538 115.238 115.700 0.127 0.000 2.383 210 S HA -0.133 4.337 4.470 0.001 0.000 0.227 210 S C 2.134 176.803 174.600 0.115 0.000 1.026 210 S CA 1.107 59.383 58.200 0.127 0.000 0.981 210 S CB -0.228 63.068 63.200 0.160 0.000 0.818 210 S HN 0.511 nan 8.310 nan 0.000 0.472 211 A N 1.411 124.266 122.820 0.059 0.000 1.873 211 A HA -0.022 4.298 4.320 0.001 0.000 0.215 211 A C 2.093 179.661 177.584 -0.026 0.000 1.186 211 A CA 1.255 53.306 52.037 0.025 0.000 0.616 211 A CB -0.806 18.187 19.000 -0.012 0.000 0.823 211 A HN 0.404 nan 8.150 nan 0.000 0.442 212 L N -0.493 120.672 121.223 -0.097 0.000 2.042 212 L HA -0.172 4.169 4.340 0.001 0.000 0.210 212 L C 2.510 179.144 176.870 -0.393 0.000 1.076 212 L CA 2.527 57.242 54.840 -0.209 0.000 0.749 212 L CB -0.558 41.378 42.059 -0.206 0.000 0.893 212 L HN 0.561 nan 8.230 nan 0.000 0.432 213 M N -1.202 118.076 119.600 -0.537 0.000 2.108 213 M HA -0.285 4.195 4.480 0.001 0.000 0.261 213 M C 2.425 178.600 176.300 -0.209 0.000 1.066 213 M CA 1.765 56.685 55.300 -0.633 0.000 1.107 213 M CB -0.180 32.270 32.600 -0.249 0.000 1.356 213 M HN 0.224 nan 8.290 nan 0.000 0.406 214 R N -0.787 119.705 120.500 -0.013 0.000 2.083 214 R HA -0.186 4.154 4.340 0.001 0.000 0.237 214 R C 2.120 178.434 176.300 0.023 0.000 1.137 214 R CA 2.069 58.209 56.100 0.067 0.000 0.951 214 R CB -0.665 29.695 30.300 0.099 0.000 0.851 214 R HN 0.455 nan 8.270 nan 0.000 0.434 215 F N 1.421 121.294 119.950 -0.128 0.000 2.102 215 F HA -0.197 4.331 4.527 0.001 0.000 0.298 215 F C 2.237 177.959 175.800 -0.131 0.000 1.105 215 F CA 1.699 59.622 58.000 -0.128 0.000 1.239 215 F CB -0.197 38.705 39.000 -0.164 0.000 0.991 215 F HN -0.119 nan 8.300 nan 0.000 0.474 216 S N 0.595 116.265 115.700 -0.050 0.000 2.383 216 S HA -0.210 4.260 4.470 0.001 0.000 0.229 216 S C 1.859 176.380 174.600 -0.133 0.000 1.030 216 S CA 1.786 59.914 58.200 -0.120 0.000 1.002 216 S CB -0.389 62.701 63.200 -0.183 0.000 0.829 216 S HN 0.448 nan 8.310 nan 0.000 0.467 217 M N 0.212 119.745 119.600 -0.112 0.000 2.502 217 M HA 0.206 4.686 4.480 0.001 0.000 0.243 217 M C 1.348 177.608 176.300 -0.067 0.000 1.130 217 M CA 0.398 55.666 55.300 -0.052 0.000 1.055 217 M CB 0.145 32.740 32.600 -0.009 0.000 1.457 217 M HN 0.433 nan 8.290 nan 0.000 0.488 218 G N 2.254 110.975 108.800 -0.131 0.000 2.198 218 G HA2 -0.234 3.727 3.960 0.001 0.000 0.257 218 G HA3 -0.234 3.727 3.960 0.001 0.000 0.257 218 G C -0.174 174.692 174.900 -0.057 0.000 1.042 218 G CA -0.243 44.781 45.100 -0.126 0.000 0.791 218 G HN 0.407 nan 8.290 nan 0.000 0.502 219 L N -0.353 120.855 121.223 -0.026 0.000 2.319 219 L HA 0.466 4.806 4.340 0.001 0.000 0.280 219 L C 1.138 177.998 176.870 -0.016 0.000 1.099 219 L CA -0.419 54.424 54.840 0.004 0.000 0.828 219 L CB 1.125 43.223 42.059 0.064 0.000 1.150 219 L HN 0.180 nan 8.230 nan 0.000 0.442 220 R N 3.535 124.020 120.500 -0.024 0.000 2.332 220 R HA 0.489 4.829 4.340 0.001 0.000 0.306 220 R C -1.147 175.124 176.300 -0.048 0.000 1.117 220 R CA -0.619 55.461 56.100 -0.034 0.000 1.108 220 R CB 0.540 30.823 30.300 -0.028 0.000 1.126 220 R HN 0.437 nan 8.270 nan 0.000 0.548 221 L N 1.170 122.347 121.223 -0.078 0.000 2.358 221 L HA 0.475 4.815 4.340 0.001 0.000 0.268 221 L C 0.443 177.261 176.870 -0.086 0.000 1.032 221 L CA -0.241 54.538 54.840 -0.103 0.000 0.805 221 L CB 1.772 43.715 42.059 -0.194 0.000 1.253 221 L HN 0.504 nan 8.230 nan 0.000 0.452 222 S N 0.084 115.737 115.700 -0.078 0.000 2.632 222 S HA 0.573 5.043 4.470 0.001 0.000 0.271 222 S C 1.107 175.666 174.600 -0.069 0.000 1.260 222 S CA -0.136 58.028 58.200 -0.061 0.000 1.010 222 S CB 1.346 64.519 63.200 -0.046 0.000 0.965 222 S HN 0.741 nan 8.310 nan 0.000 0.534 223 A N 1.568 124.356 122.820 -0.053 0.000 1.892 223 A HA -0.164 4.156 4.320 0.001 0.000 0.218 223 A C 1.816 179.370 177.584 -0.049 0.000 1.188 223 A CA 2.074 54.082 52.037 -0.049 0.000 0.631 223 A CB -1.249 17.730 19.000 -0.035 0.000 0.822 223 A HN 0.912 nan 8.150 nan 0.000 0.447 224 D N -0.540 119.836 120.400 -0.041 0.000 2.084 224 D HA -0.142 4.498 4.640 0.001 0.000 0.194 224 D C 1.937 178.211 176.300 -0.044 0.000 0.990 224 D CA 1.523 55.502 54.000 -0.034 0.000 0.826 224 D CB -0.528 40.257 40.800 -0.026 0.000 0.971 224 D HN 0.651 nan 8.370 nan 0.000 0.453 225 E N -0.054 120.112 120.200 -0.057 0.000 2.086 225 E HA -0.196 4.154 4.350 0.001 0.000 0.200 225 E C 2.092 178.629 176.600 -0.105 0.000 1.012 225 E CA 0.587 56.943 56.400 -0.074 0.000 0.812 225 E CB -0.062 29.583 29.700 -0.092 0.000 0.743 225 E HN 0.070 nan 8.360 nan 0.000 0.453 226 L N 1.072 122.214 121.223 -0.135 0.000 2.083 226 L HA -0.220 4.120 4.340 0.001 0.000 0.209 226 L C 2.394 179.218 176.870 -0.077 0.000 1.083 226 L CA 1.696 56.441 54.840 -0.159 0.000 0.752 226 L CB -0.750 41.222 42.059 -0.146 0.000 0.899 226 L HN 0.173 nan 8.230 nan 0.000 0.433 227 Q N -0.764 119.006 119.800 -0.050 0.000 2.079 227 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 227 Q C 1.145 177.140 176.000 -0.009 0.000 0.974 227 Q CA 1.544 57.333 55.803 -0.023 0.000 0.840 227 Q CB 0.096 28.822 28.738 -0.020 0.000 0.898 227 Q HN 0.436 nan 8.270 nan 0.000 0.430 228 D N -0.199 120.194 120.400 -0.012 0.000 2.392 228 D HA -0.087 4.553 4.640 0.001 0.000 0.228 228 D C 1.192 177.504 176.300 0.021 0.000 1.003 228 D CA 0.619 54.620 54.000 0.003 0.000 0.917 228 D CB 0.177 40.976 40.800 -0.002 0.000 0.890 228 D HN 0.303 nan 8.370 nan 0.000 0.532 229 M N -0.344 119.271 119.600 0.025 0.000 2.465 229 M HA 0.058 4.538 4.480 0.001 0.000 0.249 229 M C 1.565 177.921 176.300 0.093 0.000 1.130 229 M CA 0.253 55.603 55.300 0.083 0.000 1.067 229 M CB 0.149 32.814 32.600 0.109 0.000 1.394 229 M HN -0.208 nan 8.290 nan 0.000 0.483 230 K N 1.636 122.068 120.400 0.054 0.000 2.032 230 K HA -0.133 4.187 4.320 0.001 0.000 0.218 230 K C 2.010 178.640 176.600 0.050 0.000 1.054 230 K CA 2.225 58.541 56.287 0.047 0.000 0.941 230 K CB -0.922 31.594 32.500 0.026 0.000 0.720 230 K HN 0.310 nan 8.250 nan 0.000 0.449 231 A N 0.975 123.823 122.820 0.047 0.000 1.859 231 A HA -0.211 4.109 4.320 0.001 0.000 0.217 231 A C 2.213 179.836 177.584 0.065 0.000 1.198 231 A CA 1.865 53.931 52.037 0.049 0.000 0.629 231 A CB -0.948 18.081 19.000 0.049 0.000 0.830 231 A HN 0.327 nan 8.150 nan 0.000 0.446 232 L N -0.472 120.801 121.223 0.084 0.000 2.043 232 L HA -0.258 4.082 4.340 0.001 0.000 0.212 232 L C 2.480 179.422 176.870 0.121 0.000 1.075 232 L CA 2.535 57.446 54.840 0.117 0.000 0.752 232 L CB -0.704 41.425 42.059 0.117 0.000 0.891 232 L HN 0.583 nan 8.230 nan 0.000 0.432 233 E N -0.569 119.694 120.200 0.105 0.000 2.072 233 E HA -0.195 4.156 4.350 0.001 0.000 0.191 233 E C 2.191 178.809 176.600 0.030 0.000 0.985 233 E CA 1.199 57.648 56.400 0.082 0.000 0.801 233 E CB -0.113 29.650 29.700 0.105 0.000 0.750 233 E HN 0.599 nan 8.360 nan 0.000 0.452 234 A N 1.714 124.543 122.820 0.015 0.000 1.877 234 A HA -0.254 4.066 4.320 0.001 0.000 0.216 234 A C 2.015 179.552 177.584 -0.077 0.000 1.186 234 A CA 1.599 53.617 52.037 -0.032 0.000 0.620 234 A CB -0.771 18.214 19.000 -0.026 0.000 0.822 234 A HN 0.257 nan 8.150 nan 0.000 0.443 235 N N -0.232 118.444 118.700 -0.041 0.000 2.069 235 N HA -0.219 4.521 4.740 0.001 0.000 0.191 235 N C 1.994 177.446 175.510 -0.096 0.000 1.031 235 N CA 1.906 54.906 53.050 -0.084 0.000 0.852 235 N CB -0.411 38.118 38.487 0.071 0.000 1.018 235 N HN 0.570 nan 8.380 nan 0.000 0.423 236 C N 1.002 120.296 119.300 -0.009 0.000 2.436 236 C HA 0.068 4.529 4.460 0.001 0.000 0.277 236 C C 3.017 177.974 174.990 -0.055 0.000 1.241 236 C CA 1.347 60.354 59.018 -0.020 0.000 1.721 236 C CB -1.441 26.286 27.740 -0.021 0.000 2.043 236 C HN 0.543 nan 8.230 nan 0.000 0.472 237 A N 0.195 122.979 122.820 -0.060 0.000 1.940 237 A HA -0.235 4.085 4.320 0.001 0.000 0.219 237 A C 2.287 179.800 177.584 -0.118 0.000 1.176 237 A CA 2.212 54.210 52.037 -0.065 0.000 0.631 237 A CB -0.761 18.199 19.000 -0.067 0.000 0.814 237 A HN 0.807 nan 8.150 nan 0.000 0.446 238 K N -0.975 119.298 120.400 -0.212 0.000 2.031 238 K HA -0.171 4.150 4.320 0.001 0.000 0.205 238 K C 2.362 178.746 176.600 -0.362 0.000 1.049 238 K CA 1.350 57.426 56.287 -0.352 0.000 0.939 238 K CB -0.205 31.951 32.500 -0.572 0.000 0.717 238 K HN 0.471 nan 8.250 nan 0.000 0.438 239 Q N 0.713 120.328 119.800 -0.307 0.000 2.050 239 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 239 Q C 2.097 178.106 176.000 0.015 0.000 0.980 239 Q CA 1.315 57.066 55.803 -0.087 0.000 0.840 239 Q CB -0.182 28.601 28.738 0.074 0.000 0.898 239 Q HN 0.285 nan 8.270 nan 0.000 0.424 240 L N 0.713 121.942 121.223 0.010 0.000 2.043 240 L HA -0.188 4.152 4.340 0.001 0.000 0.212 240 L C 2.524 179.445 176.870 0.086 0.000 1.075 240 L CA 1.887 56.763 54.840 0.061 0.000 0.752 240 L CB -1.005 41.087 42.059 0.055 0.000 0.891 240 L HN 0.115 nan 8.230 nan 0.000 0.432 241 S N -1.392 114.336 115.700 0.046 0.000 2.345 241 S HA -0.141 4.329 4.470 0.001 0.000 0.220 241 S C 2.049 176.720 174.600 0.118 0.000 1.031 241 S CA 1.301 59.553 58.200 0.086 0.000 0.996 241 S CB -0.388 62.834 63.200 0.038 0.000 0.882 241 S HN 0.249 nan 8.310 nan 0.000 0.445 242 V N 1.754 121.722 119.914 0.090 0.000 2.287 242 V HA -0.158 3.962 4.120 0.001 0.000 0.248 242 V C 2.342 178.418 176.094 -0.030 0.000 1.053 242 V CA 1.513 63.864 62.300 0.085 0.000 1.027 242 V CB -0.856 31.064 31.823 0.162 0.000 0.646 242 V HN 0.332 nan 8.190 nan 0.000 0.447 243 V N 0.437 120.338 119.914 -0.023 0.000 2.392 243 V HA -0.311 3.810 4.120 0.001 0.000 0.249 243 V C 2.098 178.250 176.094 0.096 0.000 1.059 243 V CA 2.447 64.707 62.300 -0.068 0.000 1.051 243 V CB -1.062 30.823 31.823 0.103 0.000 0.658 243 V HN 0.632 nan 8.190 nan 0.000 0.455 244 N N -0.072 118.715 118.700 0.144 0.000 2.080 244 N HA -0.178 4.563 4.740 0.001 0.000 0.189 244 N C 1.560 177.162 175.510 0.153 0.000 1.036 244 N CA 1.474 54.639 53.050 0.192 0.000 0.846 244 N CB -0.165 38.449 38.487 0.211 0.000 1.015 244 N HN 0.450 nan 8.380 nan 0.000 0.423 245 D N 1.102 121.572 120.400 0.117 0.000 2.116 245 D HA -0.147 4.493 4.640 0.001 0.000 0.193 245 D C 1.920 178.244 176.300 0.041 0.000 0.998 245 D CA 0.833 54.895 54.000 0.103 0.000 0.836 245 D CB -0.404 40.455 40.800 0.098 0.000 0.951 245 D HN 0.319 nan 8.370 nan 0.000 0.449 246 I N -0.328 120.177 120.570 -0.107 0.000 2.194 246 I HA -0.313 3.857 4.170 0.001 0.000 0.246 246 I C 1.899 177.905 176.117 -0.186 0.000 1.093 246 I CA 1.304 62.439 61.300 -0.275 0.000 1.355 246 I CB -0.250 37.340 38.000 -0.684 0.000 1.046 246 I HN 0.067 nan 8.210 nan 0.000 0.413 247 Y N -0.230 120.063 120.300 -0.013 0.000 2.517 247 Y HA -0.062 4.488 4.550 0.000 0.000 0.281 247 Y C 2.588 178.495 175.900 0.011 0.000 1.125 247 Y CA 0.750 58.859 58.100 0.016 0.000 1.283 247 Y CB 0.125 38.578 38.460 -0.013 0.000 1.042 247 Y HN 0.181 nan 8.280 nan 0.000 0.547 248 S N -1.913 113.886 115.700 0.165 0.000 2.540 248 S HA -0.069 4.402 4.470 0.001 0.000 0.218 248 S C 1.551 176.204 174.600 0.088 0.000 0.977 248 S CA -0.343 57.920 58.200 0.105 0.000 0.918 248 S CB -0.601 62.659 63.200 0.099 0.000 0.806 248 S HN 0.447 nan 8.310 nan 0.000 0.496 249 Y N 3.367 123.670 120.300 0.005 0.000 2.070 249 Y HA -0.171 4.380 4.550 0.001 0.000 0.280 249 Y C 1.646 177.543 175.900 -0.005 0.000 1.148 249 Y CA 2.358 60.451 58.100 -0.012 0.000 1.125 249 Y CB -0.625 37.811 38.460 -0.040 0.000 0.975 249 Y HN 0.223 nan 8.280 nan 0.000 0.492 250 D N 0.180 120.588 120.400 0.013 0.000 2.103 250 D HA -0.239 4.401 4.640 0.001 0.000 0.190 250 D C 2.114 178.343 176.300 -0.120 0.000 0.997 250 D CA 1.893 55.860 54.000 -0.055 0.000 0.833 250 D CB -0.547 40.278 40.800 0.042 0.000 0.961 250 D HN 0.311 nan 8.370 nan 0.000 0.447 251 K N 0.431 120.793 120.400 -0.063 0.000 2.152 251 K HA -0.129 4.192 4.320 0.001 0.000 0.206 251 K C 1.095 177.642 176.600 -0.088 0.000 1.048 251 K CA 0.932 57.185 56.287 -0.058 0.000 0.933 251 K CB 0.180 32.663 32.500 -0.028 0.000 0.721 251 K HN -0.001 nan 8.250 nan 0.000 0.447 252 E N 1.464 121.584 120.200 -0.133 0.000 2.405 252 E HA -0.040 4.311 4.350 0.001 0.000 0.194 252 E C -0.579 175.898 176.600 -0.205 0.000 1.149 252 E CA 0.512 56.827 56.400 -0.142 0.000 0.933 252 E CB 0.107 29.727 29.700 -0.134 0.000 1.028 252 E HN 0.224 nan 8.360 nan 0.000 0.487 253 E N 0.965 121.046 120.200 -0.199 0.000 2.092 253 E HA 0.163 4.513 4.350 0.001 0.000 0.271 253 E C 0.513 177.056 176.600 -0.095 0.000 0.919 253 E CA -0.159 56.133 56.400 -0.180 0.000 0.760 253 E CB 1.307 30.888 29.700 -0.198 0.000 1.106 253 E HN 0.139 nan 8.360 nan 0.000 0.408 254 E N 1.629 121.785 120.200 -0.073 0.000 2.186 254 E HA 0.342 4.692 4.350 0.001 0.000 0.244 254 E C -0.069 176.512 176.600 -0.031 0.000 1.089 254 E CA 0.179 56.554 56.400 -0.042 0.000 1.667 254 E CB 0.214 29.895 29.700 -0.033 0.000 3.574 254 E HN 0.306 nan 8.360 nan 0.000 1.014 266 C N 3.437 122.763 119.300 0.044 0.000 2.158 266 C HA 0.793 5.253 4.460 0.001 0.000 0.350 266 C C 0.456 175.543 174.990 0.162 0.000 1.064 266 C CA 0.066 59.152 59.018 0.113 0.000 1.507 266 C CB -1.118 26.737 27.740 0.191 0.000 1.934 266 C HN 0.760 nan 8.230 nan 0.000 0.479 267 S N 2.162 117.820 115.700 -0.070 0.000 2.548 267 S HA 0.611 5.081 4.470 0.001 0.000 0.276 267 S C 0.602 174.885 174.600 -0.529 0.000 1.129 267 S CA 0.122 58.252 58.200 -0.117 0.000 0.931 267 S CB 1.482 64.731 63.200 0.082 0.000 1.068 267 S HN 0.789 nan 8.310 nan 0.000 0.480 268 A N 3.830 126.312 122.820 -0.563 0.000 1.972 268 A HA 0.028 4.349 4.320 0.001 0.000 0.219 268 A C 1.907 179.313 177.584 -0.295 0.000 1.169 268 A CA 1.930 53.649 52.037 -0.531 0.000 0.635 268 A CB -0.917 18.033 19.000 -0.084 0.000 0.810 268 A HN 0.844 nan 8.150 nan 0.000 0.446 269 V N 0.386 120.161 119.914 -0.231 0.000 2.343 269 V HA -0.280 3.840 4.120 0.001 0.000 0.247 269 V C 2.539 178.434 176.094 -0.331 0.000 1.051 269 V CA 2.414 64.519 62.300 -0.325 0.000 1.036 269 V CB -0.636 30.886 31.823 -0.501 0.000 0.654 269 V HN 0.707 nan 8.190 nan 0.000 0.451 270 K N 0.060 120.349 120.400 -0.186 0.000 2.007 270 K HA -0.125 4.195 4.320 0.001 0.000 0.206 270 K C 2.174 178.695 176.600 -0.132 0.000 1.047 270 K CA 1.581 57.818 56.287 -0.084 0.000 0.937 270 K CB -0.231 32.291 32.500 0.037 0.000 0.718 270 K HN 0.279 nan 8.250 nan 0.000 0.438 271 V N 2.065 121.853 119.914 -0.210 0.000 2.231 271 V HA -0.299 3.821 4.120 0.001 0.000 0.250 271 V C 2.463 178.493 176.094 -0.107 0.000 1.058 271 V CA 1.990 64.181 62.300 -0.181 0.000 1.022 271 V CB -0.551 31.101 31.823 -0.285 0.000 0.640 271 V HN 0.396 nan 8.190 nan 0.000 0.445 272 L N 0.633 121.782 121.223 -0.124 0.000 2.027 272 L HA -0.049 4.291 4.340 0.001 0.000 0.206 272 L C 2.473 179.296 176.870 -0.078 0.000 1.074 272 L CA 2.341 57.133 54.840 -0.079 0.000 0.745 272 L CB -1.088 40.924 42.059 -0.080 0.000 0.898 272 L HN 0.239 nan 8.230 nan 0.000 0.433 273 A N -0.871 121.881 122.820 -0.113 0.000 1.948 273 A HA -0.271 4.049 4.320 0.001 0.000 0.220 273 A C 2.172 179.722 177.584 -0.056 0.000 1.177 273 A CA 2.145 54.122 52.037 -0.101 0.000 0.636 273 A CB -0.611 18.300 19.000 -0.148 0.000 0.815 273 A HN 0.661 nan 8.150 nan 0.000 0.449 274 E N -0.717 119.460 120.200 -0.039 0.000 2.033 274 E HA -0.134 4.217 4.350 0.001 0.000 0.189 274 E C 2.054 178.650 176.600 -0.006 0.000 0.979 274 E CA 0.935 57.331 56.400 -0.007 0.000 0.802 274 E CB -0.217 29.499 29.700 0.028 0.000 0.763 274 E HN 0.670 nan 8.360 nan 0.000 0.449 275 E N 0.519 120.716 120.200 -0.005 0.000 2.171 275 E HA -0.169 4.182 4.350 0.001 0.000 0.197 275 E C 2.061 178.656 176.600 -0.009 0.000 0.997 275 E CA 1.518 57.917 56.400 -0.002 0.000 0.810 275 E CB -0.045 29.658 29.700 0.004 0.000 0.738 275 E HN 0.159 nan 8.360 nan 0.000 0.467 276 S N -0.355 115.333 115.700 -0.019 0.000 2.524 276 S HA 0.084 4.554 4.470 0.001 0.000 0.215 276 S C 0.515 175.102 174.600 -0.022 0.000 0.986 276 S CA -0.226 57.961 58.200 -0.021 0.000 0.911 276 S CB 0.173 63.355 63.200 -0.029 0.000 0.805 276 S HN 0.110 nan 8.310 nan 0.000 0.501 277 K N 0.686 121.073 120.400 -0.022 0.000 3.096 277 K HA -0.124 4.196 4.320 0.001 0.000 0.266 277 K C -0.657 175.928 176.600 -0.024 0.000 1.043 277 K CA 0.519 56.794 56.287 -0.020 0.000 0.758 277 K CB -2.039 30.453 32.500 -0.014 0.000 1.260 277 K HN 0.520 nan 8.250 nan 0.000 0.481 278 L N -0.485 120.717 121.223 -0.035 0.000 2.331 278 L HA 0.522 4.862 4.340 0.001 0.000 0.268 278 L C 1.359 178.201 176.870 -0.046 0.000 1.015 278 L CA -0.654 54.162 54.840 -0.039 0.000 0.807 278 L CB 1.253 43.284 42.059 -0.046 0.000 1.293 278 L HN 0.198 nan 8.230 nan 0.000 0.451 279 G N -0.108 108.667 108.800 -0.042 0.000 2.599 279 G HA2 0.240 4.200 3.960 0.001 0.000 0.264 279 G HA3 0.240 4.200 3.960 0.001 0.000 0.264 279 G C 0.949 175.805 174.900 -0.074 0.000 1.200 279 G CA -0.551 44.523 45.100 -0.042 0.000 0.896 279 G HN 0.432 nan 8.290 nan 0.000 0.536 280 I N 1.267 121.788 120.570 -0.081 0.000 2.179 280 I HA -0.084 4.087 4.170 0.001 0.000 0.242 280 I C 0.019 176.063 176.117 -0.120 0.000 1.088 280 I CA 1.198 62.405 61.300 -0.155 0.000 1.357 280 I CB -1.966 35.960 38.000 -0.124 0.000 1.051 280 I HN 0.274 nan 8.210 nan 0.000 0.409 281 P HA -0.132 nan 4.420 nan 0.000 0.215 281 P C 1.769 179.051 177.300 -0.031 0.000 1.157 281 P CA 2.151 65.232 63.100 -0.031 0.000 0.868 281 P CB -0.002 31.691 31.700 -0.012 0.000 0.788 282 A N -0.931 121.866 122.820 -0.038 0.000 1.858 282 A HA -0.203 4.117 4.320 0.001 0.000 0.216 282 A C 2.264 179.819 177.584 -0.048 0.000 1.190 282 A CA 2.605 54.622 52.037 -0.034 0.000 0.617 282 A CB -1.946 17.033 19.000 -0.035 0.000 0.827 282 A HN 0.156 nan 8.150 nan 0.000 0.443 283 T N 0.195 114.698 114.554 -0.084 0.000 2.665 283 T HA -0.192 4.158 4.350 0.001 0.000 0.268 283 T C 1.919 176.547 174.700 -0.120 0.000 1.035 283 T CA 1.869 63.900 62.100 -0.115 0.000 1.151 283 T CB -0.264 68.497 68.868 -0.179 0.000 0.862 283 T HN 0.548 nan 8.240 nan 0.000 0.438 284 K N 0.647 120.973 120.400 -0.124 0.000 2.026 284 K HA -0.038 4.283 4.320 0.001 0.000 0.208 284 K C 2.658 179.277 176.600 0.032 0.000 1.048 284 K CA 1.083 57.301 56.287 -0.116 0.000 0.929 284 K CB -0.176 32.276 32.500 -0.079 0.000 0.713 284 K HN 0.242 nan 8.250 nan 0.000 0.439 285 R N 0.533 121.084 120.500 0.085 0.000 2.105 285 R HA -0.120 4.221 4.340 0.001 0.000 0.239 285 R C 2.310 178.668 176.300 0.097 0.000 1.135 285 R CA 1.236 57.419 56.100 0.138 0.000 0.967 285 R CB -0.361 29.971 30.300 0.053 0.000 0.861 285 R HN 0.034 nan 8.270 nan 0.000 0.442 286 V N 0.915 120.838 119.914 0.016 0.000 2.323 286 V HA -0.206 3.914 4.120 0.001 0.000 0.244 286 V C 2.171 178.243 176.094 -0.036 0.000 1.041 286 V CA 1.267 63.556 62.300 -0.020 0.000 1.025 286 V CB -0.393 31.402 31.823 -0.047 0.000 0.656 286 V HN 0.193 nan 8.190 nan 0.000 0.451 287 L N -1.079 120.103 121.223 -0.068 0.000 2.079 287 L HA -0.171 4.169 4.340 0.001 0.000 0.210 287 L C 2.125 178.947 176.870 -0.080 0.000 1.081 287 L CA 1.867 56.643 54.840 -0.107 0.000 0.752 287 L CB -1.173 40.770 42.059 -0.193 0.000 0.896 287 L HN 0.421 nan 8.230 nan 0.000 0.433 288 W N -0.879 120.388 121.300 -0.055 0.000 2.358 288 W HA -0.205 4.455 4.660 0.001 0.000 0.303 288 W C 2.813 179.285 176.519 -0.078 0.000 1.208 288 W CA 1.150 58.465 57.345 -0.049 0.000 1.274 288 W CB -0.278 29.144 29.460 -0.063 0.000 1.138 288 W HN -0.004 nan 8.180 nan 0.000 0.515 289 S N 0.257 116.040 115.700 0.138 0.000 2.359 289 S HA -0.251 4.219 4.470 0.001 0.000 0.224 289 S C 1.740 176.272 174.600 -0.115 0.000 1.035 289 S CA 1.731 59.932 58.200 0.002 0.000 1.018 289 S CB -0.523 62.653 63.200 -0.040 0.000 0.876 289 S HN 0.215 nan 8.310 nan 0.000 0.448 290 M N 0.579 120.047 119.600 -0.220 0.000 2.117 290 M HA -0.114 4.366 4.480 0.001 0.000 0.262 290 M C 2.353 178.329 176.300 -0.539 0.000 1.065 290 M CA 1.316 56.267 55.300 -0.581 0.000 1.114 290 M CB -1.037 31.115 32.600 -0.747 0.000 1.361 290 M HN 0.254 nan 8.290 nan 0.000 0.408 291 T N 0.202 114.726 114.554 -0.050 0.000 2.652 291 T HA -0.114 4.236 4.350 0.001 0.000 0.267 291 T C 1.907 176.718 174.700 0.185 0.000 1.039 291 T CA 1.112 63.392 62.100 0.300 0.000 1.153 291 T CB -0.227 68.810 68.868 0.282 0.000 0.863 291 T HN 0.270 nan 8.240 nan 0.000 0.428 292 R N 0.862 121.415 120.500 0.089 0.000 2.152 292 R HA -0.000 4.340 4.340 0.001 0.000 0.232 292 R C 2.338 178.591 176.300 -0.078 0.000 1.117 292 R CA 0.960 57.046 56.100 -0.024 0.000 0.981 292 R CB -0.470 29.812 30.300 -0.030 0.000 0.870 292 R HN 0.399 nan 8.270 nan 0.000 0.451 293 E N -0.279 119.853 120.200 -0.114 0.000 2.072 293 E HA -0.134 4.216 4.350 0.001 0.000 0.191 293 E C 1.643 178.221 176.600 -0.036 0.000 0.985 293 E CA 0.895 57.205 56.400 -0.150 0.000 0.801 293 E CB -0.136 29.382 29.700 -0.303 0.000 0.750 293 E HN 0.273 nan 8.360 nan 0.000 0.452 294 W N 1.267 122.578 121.300 0.019 0.000 2.392 294 W HA -0.076 4.584 4.660 0.000 0.000 0.279 294 W C 1.679 178.248 176.519 0.083 0.000 1.225 294 W CA 1.033 58.414 57.345 0.060 0.000 1.233 294 W CB -0.501 29.003 29.460 0.074 0.000 1.122 294 W HN 0.302 nan 8.180 nan 0.000 0.561 295 E N -0.825 119.473 120.200 0.163 0.000 2.150 295 E HA -0.128 4.222 4.350 0.001 0.000 0.193 295 E C 1.984 178.636 176.600 0.086 0.000 0.985 295 E CA 1.558 57.895 56.400 -0.106 0.000 0.814 295 E CB -0.286 28.891 29.700 -0.871 0.000 0.752 295 E HN 0.052 nan 8.360 nan 0.000 0.466 296 T N 0.742 115.324 114.554 0.047 0.000 2.857 296 T HA -0.086 4.265 4.350 0.001 0.000 0.266 296 T C 2.093 176.889 174.700 0.160 0.000 1.048 296 T CA 0.655 62.803 62.100 0.080 0.000 1.139 296 T CB -0.049 68.829 68.868 0.018 0.000 0.874 296 T HN -0.026 nan 8.240 nan 0.000 0.455 297 V N 1.139 121.173 119.914 0.201 0.000 2.392 297 V HA -0.226 3.895 4.120 0.001 0.000 0.249 297 V C 2.223 178.455 176.094 0.230 0.000 1.059 297 V CA 2.133 64.560 62.300 0.211 0.000 1.051 297 V CB -0.663 31.330 31.823 0.284 0.000 0.658 297 V HN 0.587 nan 8.190 nan 0.000 0.455 298 H N 0.711 119.931 119.070 0.250 0.000 2.253 298 H HA -0.181 4.375 4.556 0.000 0.000 0.296 298 H C 2.123 177.586 175.328 0.225 0.000 1.074 298 H CA 2.331 58.539 56.048 0.266 0.000 1.263 298 H CB -0.335 29.702 29.762 0.459 0.000 1.363 298 H HN 0.361 nan 8.280 nan 0.000 0.489 299 D N 0.295 120.862 120.400 0.279 0.000 2.133 299 D HA -0.163 4.478 4.640 0.001 0.000 0.195 299 D C 2.159 178.482 176.300 0.039 0.000 0.997 299 D CA 1.582 55.678 54.000 0.161 0.000 0.840 299 D CB -0.320 40.641 40.800 0.269 0.000 0.947 299 D HN 0.614 nan 8.370 nan 0.000 0.452 300 E N -0.010 120.229 120.200 0.066 0.000 2.051 300 E HA -0.127 4.224 4.350 0.001 0.000 0.192 300 E C 2.398 179.004 176.600 0.009 0.000 0.991 300 E CA 0.533 56.958 56.400 0.041 0.000 0.799 300 E CB -0.054 29.680 29.700 0.058 0.000 0.748 300 E HN 0.304 nan 8.360 nan 0.000 0.449 301 I N 0.597 121.165 120.570 -0.004 0.000 2.226 301 I HA -0.269 3.901 4.170 0.001 0.000 0.245 301 I C 2.346 178.428 176.117 -0.059 0.000 1.100 301 I CA 0.783 62.071 61.300 -0.021 0.000 1.374 301 I CB -0.323 37.671 38.000 -0.011 0.000 1.057 301 I HN 0.029 nan 8.210 nan 0.000 0.413 302 V N 1.262 121.092 119.914 -0.140 0.000 2.220 302 V HA -0.346 3.775 4.120 0.001 0.000 0.246 302 V C 2.809 178.872 176.094 -0.052 0.000 1.049 302 V CA 2.178 64.400 62.300 -0.130 0.000 1.003 302 V CB -1.191 30.506 31.823 -0.211 0.000 0.634 302 V HN 0.516 nan 8.190 nan 0.000 0.444 303 A N -0.424 122.376 122.820 -0.033 0.000 1.915 303 A HA -0.378 3.942 4.320 0.001 0.000 0.220 303 A C 2.304 179.887 177.584 -0.002 0.000 1.198 303 A CA 2.612 54.646 52.037 -0.006 0.000 0.647 303 A CB -0.726 18.279 19.000 0.009 0.000 0.825 303 A HN 0.711 nan 8.150 nan 0.000 0.456 304 E N -0.364 119.835 120.200 -0.002 0.000 2.051 304 E HA -0.229 4.121 4.350 0.001 0.000 0.192 304 E C 2.044 178.645 176.600 0.002 0.000 0.991 304 E CA 1.474 57.876 56.400 0.004 0.000 0.799 304 E CB -0.159 29.546 29.700 0.008 0.000 0.748 304 E HN 0.641 nan 8.360 nan 0.000 0.449 305 K N 0.176 120.575 120.400 -0.002 0.000 2.097 305 K HA -0.101 4.219 4.320 0.001 0.000 0.206 305 K C 2.249 178.850 176.600 0.003 0.000 1.049 305 K CA 1.232 57.520 56.287 0.002 0.000 0.933 305 K CB -0.054 32.448 32.500 0.002 0.000 0.717 305 K HN 0.262 nan 8.250 nan 0.000 0.442 306 I N 0.658 121.228 120.570 0.000 0.000 2.133 306 I HA -0.212 3.959 4.170 0.001 0.000 0.238 306 I C 2.213 178.333 176.117 0.005 0.000 1.074 306 I CA 1.006 62.309 61.300 0.004 0.000 1.342 306 I CB -0.331 37.671 38.000 0.003 0.000 1.053 306 I HN 0.092 nan 8.210 nan 0.000 0.404 307 A N 0.197 123.020 122.820 0.005 0.000 2.248 307 A HA -0.068 4.252 4.320 0.001 0.000 0.210 307 A C 1.403 178.991 177.584 0.006 0.000 1.174 307 A CA 0.427 52.468 52.037 0.006 0.000 0.750 307 A CB -0.577 18.427 19.000 0.007 0.000 0.780 307 A HN 0.410 nan 8.150 nan 0.000 0.478 308 S N 0.468 116.171 115.700 0.005 0.000 2.566 308 S HA 0.142 4.612 4.470 0.001 0.000 0.280 308 S C -0.399 174.204 174.600 0.005 0.000 1.343 308 S CA -0.366 57.837 58.200 0.005 0.000 1.036 308 S CB 0.668 63.871 63.200 0.005 0.000 0.866 308 S HN 0.357 nan 8.310 nan 0.000 0.526 309 P HA -0.040 nan 4.420 nan 0.000 0.217 309 P C 0.412 177.714 177.300 0.003 0.000 1.151 309 P CA 1.035 64.138 63.100 0.004 0.000 0.828 309 P CB -0.062 31.640 31.700 0.004 0.000 0.788 310 D N 0.187 120.589 120.400 0.002 0.000 2.378 310 D HA 0.106 4.747 4.640 0.001 0.000 0.227 310 D C 1.266 177.566 176.300 0.000 0.000 1.012 310 D CA 1.043 55.043 54.000 0.001 0.000 0.905 310 D CB -0.226 40.574 40.800 0.000 0.000 0.895 310 D HN 0.256 nan 8.370 nan 0.000 0.532 311 G N 0.273 109.074 108.800 0.002 0.000 2.814 311 G HA2 -0.239 3.721 3.960 0.001 0.000 0.677 311 G HA3 -0.239 3.721 3.960 0.001 0.000 0.677 311 G C -0.617 174.284 174.900 0.002 0.000 1.429 311 G CA -0.411 44.691 45.100 0.002 0.000 0.868 311 G HN 0.405 nan 8.290 nan 0.000 0.553 312 C N 1.411 120.713 119.300 0.004 0.000 2.381 312 C HA 0.778 5.238 4.460 0.001 0.000 0.328 312 C C 1.044 176.038 174.990 0.007 0.000 1.190 312 C CA 0.371 59.393 59.018 0.006 0.000 1.369 312 C CB 0.269 28.015 27.740 0.009 0.000 2.029 312 C HN 1.824 nan 8.230 nan 0.000 0.448 313 S N 3.008 118.711 115.700 0.004 0.000 2.560 313 S HA -0.006 4.464 4.470 0.001 0.000 0.276 313 S C 1.272 175.880 174.600 0.012 0.000 1.350 313 S CA 0.766 58.968 58.200 0.004 0.000 1.024 313 S CB 0.544 63.742 63.200 -0.005 0.000 0.864 313 S HN 0.936 nan 8.310 nan 0.000 0.536 314 E N 2.283 122.489 120.200 0.011 0.000 2.106 314 E HA -0.099 4.251 4.350 0.001 0.000 0.192 314 E C 2.017 178.633 176.600 0.026 0.000 0.984 314 E CA 1.102 57.511 56.400 0.016 0.000 0.806 314 E CB -0.427 29.280 29.700 0.011 0.000 0.750 314 E HN 0.793 nan 8.360 nan 0.000 0.458 315 A N 1.052 123.884 122.820 0.020 0.000 1.968 315 A HA 0.018 4.338 4.320 0.001 0.000 0.217 315 A C 2.322 179.941 177.584 0.058 0.000 1.169 315 A CA 1.405 53.459 52.037 0.029 0.000 0.638 315 A CB -0.497 18.504 19.000 0.003 0.000 0.812 315 A HN 0.390 nan 8.150 nan 0.000 0.446 316 A N 0.300 123.144 122.820 0.040 0.000 1.877 316 A HA -0.154 4.167 4.320 0.001 0.000 0.216 316 A C 2.097 179.753 177.584 0.119 0.000 1.186 316 A CA 1.770 53.847 52.037 0.066 0.000 0.620 316 A CB -0.440 18.577 19.000 0.028 0.000 0.822 316 A HN 0.531 nan 8.150 nan 0.000 0.443 317 K N -0.170 120.274 120.400 0.073 0.000 2.032 317 K HA -0.094 4.226 4.320 0.001 0.000 0.209 317 K C 2.305 178.951 176.600 0.077 0.000 1.048 317 K CA 1.231 57.555 56.287 0.062 0.000 0.927 317 K CB -0.391 32.132 32.500 0.038 0.000 0.712 317 K HN 0.430 nan 8.250 nan 0.000 0.441 318 A N 0.874 123.746 122.820 0.086 0.000 1.940 318 A HA -0.223 4.098 4.320 0.001 0.000 0.219 318 A C 2.086 179.741 177.584 0.118 0.000 1.176 318 A CA 1.409 53.501 52.037 0.091 0.000 0.631 318 A CB -0.772 18.277 19.000 0.081 0.000 0.814 318 A HN 0.416 nan 8.150 nan 0.000 0.446 319 Y N 0.276 120.589 120.300 0.021 0.000 2.145 319 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 319 Y C 2.401 178.322 175.900 0.036 0.000 1.145 319 Y CA 2.235 60.350 58.100 0.025 0.000 1.148 319 Y CB -0.360 38.109 38.460 0.015 0.000 0.981 319 Y HN 0.297 nan 8.280 nan 0.000 0.507 320 M N -0.376 119.272 119.600 0.080 0.000 2.086 320 M HA -0.192 4.288 4.480 0.001 0.000 0.261 320 M C 2.192 178.466 176.300 -0.042 0.000 1.067 320 M CA 2.029 57.335 55.300 0.009 0.000 1.116 320 M CB -0.394 32.231 32.600 0.042 0.000 1.348 320 M HN 0.025 nan 8.290 nan 0.000 0.407 321 K N 0.899 121.278 120.400 -0.036 0.000 2.097 321 K HA -0.076 4.245 4.320 0.001 0.000 0.206 321 K C 1.848 178.384 176.600 -0.106 0.000 1.049 321 K CA 1.761 57.990 56.287 -0.096 0.000 0.933 321 K CB -0.944 31.552 32.500 -0.008 0.000 0.717 321 K HN 0.328 nan 8.250 nan 0.000 0.442 322 G N 0.791 109.574 108.800 -0.029 0.000 2.418 322 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 322 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 322 G C 1.497 176.345 174.900 -0.087 0.000 1.158 322 G CA 0.976 46.091 45.100 0.025 0.000 0.771 322 G HN 0.307 nan 8.290 nan 0.000 0.545 323 L N 0.284 121.360 121.223 -0.246 0.000 2.079 323 L HA -0.096 4.245 4.340 0.001 0.000 0.210 323 L C 2.769 179.389 176.870 -0.416 0.000 1.081 323 L CA 1.592 56.265 54.840 -0.278 0.000 0.752 323 L CB -0.417 41.491 42.059 -0.252 0.000 0.896 323 L HN 0.408 nan 8.230 nan 0.000 0.433 324 E N 0.003 119.839 120.200 -0.607 0.000 2.077 324 E HA -0.253 4.097 4.350 0.001 0.000 0.193 324 E C 2.180 178.345 176.600 -0.724 0.000 0.989 324 E CA 1.466 57.223 56.400 -1.072 0.000 0.800 324 E CB -0.184 28.766 29.700 -1.250 0.000 0.746 324 E HN 0.518 nan 8.360 nan 0.000 0.452 325 Y N 0.970 121.080 120.300 -0.316 0.000 2.293 325 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 325 Y C 2.636 178.414 175.900 -0.203 0.000 1.137 325 Y CA 1.296 59.292 58.100 -0.174 0.000 1.202 325 Y CB 0.069 38.484 38.460 -0.076 0.000 0.990 325 Y HN 0.131 nan 8.280 nan 0.000 0.537 326 Q N -0.294 119.438 119.800 -0.112 0.000 2.061 326 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 326 Q C 2.256 178.013 176.000 -0.406 0.000 0.984 326 Q CA 1.801 57.394 55.803 -0.349 0.000 0.846 326 Q CB -0.272 28.347 28.738 -0.199 0.000 0.902 326 Q HN 0.577 nan 8.270 nan 0.000 0.421 327 M N 0.520 119.988 119.600 -0.220 0.000 2.099 327 M HA -0.157 4.324 4.480 0.001 0.000 0.262 327 M C 2.560 178.909 176.300 0.082 0.000 1.067 327 M CA 1.761 57.036 55.300 -0.043 0.000 1.124 327 M CB -0.287 32.371 32.600 0.097 0.000 1.353 327 M HN 0.227 nan 8.290 nan 0.000 0.410 328 S N -0.040 115.727 115.700 0.112 0.000 2.383 328 S HA -0.057 4.413 4.470 0.001 0.000 0.227 328 S C 2.021 176.740 174.600 0.198 0.000 1.026 328 S CA 1.167 59.519 58.200 0.253 0.000 0.981 328 S CB -1.285 62.083 63.200 0.279 0.000 0.818 328 S HN 0.534 nan 8.310 nan 0.000 0.472 329 G N 2.150 110.999 108.800 0.082 0.000 2.403 329 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 329 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 329 G C 1.420 176.273 174.900 -0.078 0.000 1.154 329 G CA 0.814 45.916 45.100 0.002 0.000 0.784 329 G HN 0.621 nan 8.290 nan 0.000 0.538 330 N N 0.641 119.192 118.700 -0.248 0.000 2.104 330 N HA -0.130 4.610 4.740 0.001 0.000 0.190 330 N C 1.992 177.604 175.510 0.170 0.000 1.024 330 N CA 1.922 54.931 53.050 -0.069 0.000 0.853 330 N CB -0.284 38.108 38.487 -0.157 0.000 1.008 330 N HN 0.518 nan 8.380 nan 0.000 0.424 331 E N -0.376 119.904 120.200 0.134 0.000 2.028 331 E HA -0.295 4.055 4.350 0.001 0.000 0.191 331 E C 1.885 178.504 176.600 0.031 0.000 0.988 331 E CA 1.123 57.626 56.400 0.173 0.000 0.799 331 E CB -0.255 29.617 29.700 0.286 0.000 0.755 331 E HN 0.361 nan 8.360 nan 0.000 0.447 332 Q N 0.377 120.165 119.800 -0.019 0.000 2.096 332 Q HA -0.238 4.102 4.340 0.001 0.000 0.208 332 Q C 1.682 177.578 176.000 -0.174 0.000 0.993 332 Q CA 2.518 58.183 55.803 -0.229 0.000 0.862 332 Q CB -0.913 27.395 28.738 -0.716 0.000 0.915 332 Q HN 0.542 nan 8.270 nan 0.000 0.416 333 W N 0.399 121.566 121.300 -0.222 0.000 2.353 333 W HA -0.129 4.531 4.660 0.000 0.000 0.319 333 W C 2.397 178.796 176.519 -0.199 0.000 1.207 333 W CA 2.205 59.451 57.345 -0.165 0.000 1.291 333 W CB -0.916 28.517 29.460 -0.044 0.000 1.159 333 W HN 0.142 nan 8.180 nan 0.000 0.478 334 S N 0.672 116.157 115.700 -0.358 0.000 2.392 334 S HA -0.279 4.191 4.470 0.001 0.000 0.232 334 S C 1.706 175.687 174.600 -1.031 0.000 1.041 334 S CA 1.920 59.695 58.200 -0.709 0.000 1.026 334 S CB -0.427 62.567 63.200 -0.343 0.000 0.845 334 S HN 0.329 nan 8.310 nan 0.000 0.465 335 K N 0.711 120.559 120.400 -0.920 0.000 1.964 335 K HA -0.076 4.244 4.320 0.001 0.000 0.218 335 K C 1.125 177.442 176.600 -0.471 0.000 1.043 335 K CA 1.431 57.259 56.287 -0.764 0.000 0.966 335 K CB -0.863 31.446 32.500 -0.318 0.000 0.739 335 K HN 0.458 nan 8.250 nan 0.000 0.443 336 T N 0.644 114.986 114.554 -0.354 0.000 2.978 336 T HA 0.193 4.543 4.350 0.001 0.000 0.278 336 T C -0.092 174.383 174.700 -0.375 0.000 0.945 336 T CA -0.334 61.603 62.100 -0.271 0.000 1.070 336 T CB 0.561 69.324 68.868 -0.175 0.000 0.948 336 T HN 0.177 nan 8.240 nan 0.000 0.617 337 T N 2.129 116.451 114.554 -0.386 0.000 2.661 337 T HA 0.491 4.841 4.350 0.001 0.000 0.305 337 T C -0.591 173.935 174.700 -0.290 0.000 1.441 337 T CA -0.867 60.960 62.100 -0.454 0.000 0.999 337 T CB 1.020 69.335 68.868 -0.922 0.000 1.650 337 T HN 0.908 nan 8.240 nan 0.000 0.489 338 R N 0.000 120.346 120.500 -0.257 0.000 2.786 338 R HA 0.000 4.340 4.340 0.001 0.000 0.208 338 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 338 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535