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 2ffd_1_F DATA FIRST_RESID 110 DATA SEQUENCE LQEIYNSNNQ KIVNLKEKVA QLEAQCQEPC KDTVQIHDIT GKDcQDIANK DATA SEQUENCE GAKQSGLYFI KPLKANQQFL VYcEIDGSGN GWTVFQKRLD GSVDFKKNWI DATA SEQUENCE QYKEGFGHLS PTGTTEFWLG NEKIHLISTQ SAIPYALRVE LEDWNGRTST DATA SEQUENCE ADYAMFKVGP EADKYRLTYA YFAGGDAGDA FDGFDFGDDP SDKFFTSHNG DATA SEQUENCE MQFSTWDNDN DKFEGNcAEQ DGSGWWMNKc HAGHLNGVYY QGGTYSKAST DATA SEQUENCE PNGYDNGIIW ATWKTRWYSM KKTTMKIIPF NRLTI 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 110 L HA 0.000 nan 4.340 nan 0.000 0.249 110 L C 0.000 176.910 176.870 0.066 0.000 1.165 110 L CA 0.000 54.864 54.840 0.041 0.000 0.813 110 L CB 0.000 42.070 42.059 0.018 0.000 0.961 111 Q N 0.923 120.754 119.800 0.051 0.000 2.224 111 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 111 Q C 1.872 177.943 176.000 0.118 0.000 0.970 111 Q CA 1.742 57.590 55.803 0.075 0.000 0.865 111 Q CB 0.231 28.993 28.738 0.040 0.000 0.922 111 Q HN 0.285 nan 8.270 nan 0.000 0.445 112 E N -0.276 119.971 120.200 0.079 0.000 2.086 112 E HA -0.035 4.315 4.350 0.000 0.000 0.190 112 E C 1.873 178.509 176.600 0.061 0.000 0.975 112 E CA 0.816 57.253 56.400 0.062 0.000 0.813 112 E CB -0.032 29.690 29.700 0.037 0.000 0.768 112 E HN 0.488 nan 8.360 nan 0.000 0.457 113 I N 0.321 120.931 120.570 0.068 0.000 2.179 113 I HA -0.277 3.893 4.170 0.000 0.000 0.242 113 I C 2.569 178.725 176.117 0.066 0.000 1.088 113 I CA 1.279 62.611 61.300 0.054 0.000 1.357 113 I CB -0.652 37.379 38.000 0.051 0.000 1.051 113 I HN 0.095 nan 8.210 nan 0.000 0.409 114 Y N 2.289 122.589 120.300 0.000 0.000 2.128 114 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 114 Y C 2.146 178.046 175.900 -0.000 0.000 1.154 114 Y CA 2.047 60.147 58.100 0.000 0.000 1.149 114 Y CB -0.700 37.760 38.460 0.000 0.000 0.976 114 Y HN 0.154 nan 8.280 nan 0.000 0.505 115 N N -0.658 118.020 118.700 -0.037 0.000 2.381 115 N HA -0.133 4.607 4.740 0.000 0.000 0.182 115 N C 1.415 176.827 175.510 -0.162 0.000 1.025 115 N CA 1.110 54.078 53.050 -0.137 0.000 0.888 115 N CB -0.114 38.410 38.487 0.062 0.000 0.965 115 N HN 0.484 nan 8.380 nan 0.000 0.438 116 S N -1.490 114.142 115.700 -0.113 0.000 2.524 116 S HA 0.179 4.649 4.470 0.000 0.000 0.215 116 S C 1.161 175.697 174.600 -0.107 0.000 0.986 116 S CA -0.331 57.815 58.200 -0.089 0.000 0.911 116 S CB 0.032 63.206 63.200 -0.042 0.000 0.805 116 S HN 0.259 nan 8.310 nan 0.000 0.501 117 N N 2.504 121.114 118.700 -0.151 0.000 2.106 117 N HA -0.029 4.711 4.740 0.000 0.000 0.188 117 N C 1.444 176.849 175.510 -0.176 0.000 1.029 117 N CA 1.177 54.143 53.050 -0.141 0.000 0.848 117 N CB -0.171 38.242 38.487 -0.123 0.000 1.007 117 N HN 0.433 nan 8.380 nan 0.000 0.423 118 N N 1.071 119.592 118.700 -0.299 0.000 2.120 118 N HA -0.201 4.539 4.740 0.000 0.000 0.188 118 N C 1.759 177.183 175.510 -0.144 0.000 1.024 118 N CA 0.992 53.897 53.050 -0.240 0.000 0.852 118 N CB -0.276 38.011 38.487 -0.333 0.000 1.003 118 N HN 0.285 nan 8.380 nan 0.000 0.424 119 Q N 1.757 121.476 119.800 -0.135 0.000 2.135 119 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 119 Q C 1.673 177.636 176.000 -0.062 0.000 0.981 119 Q CA 1.577 57.330 55.803 -0.083 0.000 0.856 119 Q CB 0.024 28.720 28.738 -0.070 0.000 0.902 119 Q HN 0.283 nan 8.270 nan 0.000 0.425 120 K N -0.280 120.081 120.400 -0.065 0.000 1.984 120 K HA -0.081 4.239 4.320 0.000 0.000 0.209 120 K C 2.145 178.718 176.600 -0.044 0.000 1.046 120 K CA 1.574 57.833 56.287 -0.047 0.000 0.934 120 K CB -0.337 32.137 32.500 -0.043 0.000 0.717 120 K HN 0.208 nan 8.250 nan 0.000 0.438 121 I N 1.059 121.596 120.570 -0.055 0.000 2.185 121 I HA -0.357 3.813 4.170 0.000 0.000 0.246 121 I C 2.211 178.306 176.117 -0.037 0.000 1.088 121 I CA 1.259 62.532 61.300 -0.045 0.000 1.347 121 I CB -0.359 37.608 38.000 -0.054 0.000 1.041 121 I HN -0.002 nan 8.210 nan 0.000 0.415 122 V N 0.988 120.876 119.914 -0.042 0.000 2.343 122 V HA -0.277 3.843 4.120 0.000 0.000 0.247 122 V C 2.117 178.197 176.094 -0.025 0.000 1.051 122 V CA 2.042 64.322 62.300 -0.032 0.000 1.036 122 V CB -0.764 31.038 31.823 -0.035 0.000 0.654 122 V HN 0.476 nan 8.190 nan 0.000 0.451 123 N N -0.107 118.578 118.700 -0.026 0.000 2.171 123 N HA -0.080 4.660 4.740 0.000 0.000 0.184 123 N C 1.739 177.239 175.510 -0.017 0.000 1.021 123 N CA 1.030 54.068 53.050 -0.020 0.000 0.854 123 N CB -0.442 38.033 38.487 -0.020 0.000 0.994 123 N HN 0.337 nan 8.380 nan 0.000 0.426 124 L N 2.273 123.484 121.223 -0.019 0.000 1.990 124 L HA -0.182 4.158 4.340 0.000 0.000 0.213 124 L C 1.944 178.806 176.870 -0.013 0.000 1.072 124 L CA 1.841 56.672 54.840 -0.016 0.000 0.755 124 L CB -0.656 41.393 42.059 -0.017 0.000 0.889 124 L HN 0.025 nan 8.230 nan 0.000 0.432 125 K N -0.554 119.838 120.400 -0.014 0.000 2.032 125 K HA -0.222 4.098 4.320 0.000 0.000 0.209 125 K C 2.000 178.594 176.600 -0.010 0.000 1.048 125 K CA 1.970 58.250 56.287 -0.011 0.000 0.927 125 K CB -0.285 32.208 32.500 -0.012 0.000 0.712 125 K HN 0.497 nan 8.250 nan 0.000 0.441 126 E N 0.516 120.710 120.200 -0.011 0.000 2.209 126 E HA -0.187 4.163 4.350 0.000 0.000 0.196 126 E C 1.892 178.487 176.600 -0.008 0.000 0.993 126 E CA 0.963 57.358 56.400 -0.009 0.000 0.819 126 E CB 0.109 29.803 29.700 -0.010 0.000 0.745 126 E HN 0.198 nan 8.360 nan 0.000 0.477 127 K N 0.310 120.705 120.400 -0.009 0.000 2.262 127 K HA -0.015 4.305 4.320 0.000 0.000 0.200 127 K C 1.903 178.499 176.600 -0.007 0.000 1.049 127 K CA 0.187 56.469 56.287 -0.008 0.000 0.979 127 K CB 0.436 32.931 32.500 -0.009 0.000 0.773 127 K HN -0.054 nan 8.250 nan 0.000 0.474 128 V N 1.210 121.120 119.914 -0.007 0.000 2.515 128 V HA -0.210 3.910 4.120 0.000 0.000 0.250 128 V C 2.264 178.355 176.094 -0.005 0.000 1.058 128 V CA 1.960 64.257 62.300 -0.006 0.000 1.064 128 V CB -0.403 31.417 31.823 -0.006 0.000 0.675 128 V HN 0.368 nan 8.190 nan 0.000 0.461 129 A N -0.721 122.096 122.820 -0.005 0.000 1.968 129 A HA -0.222 4.098 4.320 0.000 0.000 0.217 129 A C 2.136 179.718 177.584 -0.004 0.000 1.169 129 A CA 1.513 53.547 52.037 -0.005 0.000 0.638 129 A CB -0.330 18.667 19.000 -0.005 0.000 0.812 129 A HN 0.604 nan 8.150 nan 0.000 0.446 130 Q N -1.177 118.620 119.800 -0.005 0.000 2.389 130 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 130 Q C 1.866 177.864 176.000 -0.004 0.000 0.944 130 Q CA 0.714 56.514 55.803 -0.005 0.000 0.908 130 Q CB -0.098 28.637 28.738 -0.005 0.000 1.002 130 Q HN 0.593 nan 8.270 nan 0.000 0.493 131 L N 0.954 122.175 121.223 -0.004 0.000 2.044 131 L HA -0.121 4.220 4.340 0.000 0.000 0.205 131 L C 2.153 179.021 176.870 -0.004 0.000 1.075 131 L CA 1.820 56.657 54.840 -0.004 0.000 0.747 131 L CB -0.380 41.677 42.059 -0.004 0.000 0.903 131 L HN 0.163 nan 8.230 nan 0.000 0.435 132 E N -0.256 119.942 120.200 -0.004 0.000 2.086 132 E HA -0.310 4.040 4.350 0.000 0.000 0.200 132 E C 1.988 178.586 176.600 -0.003 0.000 1.012 132 E CA 1.498 57.896 56.400 -0.003 0.000 0.812 132 E CB -0.211 29.488 29.700 -0.003 0.000 0.743 132 E HN 0.635 nan 8.360 nan 0.000 0.453 133 A N 0.401 123.219 122.820 -0.003 0.000 2.067 133 A HA -0.140 4.180 4.320 0.000 0.000 0.219 133 A C 1.897 179.479 177.584 -0.003 0.000 1.158 133 A CA 0.966 53.002 52.037 -0.003 0.000 0.661 133 A CB -0.129 18.869 19.000 -0.003 0.000 0.801 133 A HN 0.211 nan 8.150 nan 0.000 0.452 134 Q N -1.429 118.369 119.800 -0.004 0.000 2.444 134 Q HA 0.082 4.422 4.340 0.000 0.000 0.206 134 Q C 0.679 176.677 176.000 -0.004 0.000 0.948 134 Q CA 0.456 56.257 55.803 -0.004 0.000 0.946 134 Q CB -0.305 28.430 28.738 -0.004 0.000 1.027 134 Q HN 0.665 nan 8.270 nan 0.000 0.513 135 C N 0.652 119.950 119.300 -0.003 0.000 2.849 135 C HA 0.286 4.746 4.460 0.000 0.000 0.271 135 C C 1.507 176.495 174.990 -0.003 0.000 1.519 135 C CA -0.531 58.485 59.018 -0.003 0.000 1.783 135 C CB 0.098 27.836 27.740 -0.003 0.000 2.869 135 C HN 0.328 nan 8.230 nan 0.000 0.527 136 Q N 0.577 120.375 119.800 -0.003 0.000 2.376 136 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 136 Q C 0.625 176.623 176.000 -0.003 0.000 0.921 136 Q CA 0.625 56.426 55.803 -0.003 0.000 0.911 136 Q CB 0.224 28.960 28.738 -0.003 0.000 1.032 136 Q HN 0.614 nan 8.270 nan 0.000 0.510 137 E N 2.564 122.762 120.200 -0.004 0.000 2.398 137 E HA 0.141 4.491 4.350 0.000 0.000 0.263 137 E C -1.881 174.717 176.600 -0.005 0.000 1.046 137 E CA -1.236 55.162 56.400 -0.005 0.000 0.908 137 E CB 0.043 29.740 29.700 -0.005 0.000 0.963 137 E HN 0.113 nan 8.360 nan 0.000 0.431 138 P HA 0.208 nan 4.420 nan 0.000 0.278 138 P C -0.462 176.834 177.300 -0.006 0.000 1.266 138 P CA -0.610 62.487 63.100 -0.005 0.000 0.807 138 P CB 0.551 32.248 31.700 -0.005 0.000 1.094 139 C N 1.023 120.319 119.300 -0.007 0.000 2.634 139 C HA 0.050 4.510 4.460 0.000 0.000 0.417 139 C C 1.120 176.104 174.990 -0.011 0.000 1.334 139 C CA -0.184 58.829 59.018 -0.008 0.000 1.829 139 C CB -1.093 26.642 27.740 -0.008 0.000 2.665 139 C HN 0.464 nan 8.230 nan 0.000 0.614 140 K N 2.869 123.262 120.400 -0.012 0.000 2.316 140 K HA 0.052 4.372 4.320 0.000 0.000 0.289 140 K C -0.108 176.480 176.600 -0.019 0.000 1.070 140 K CA -0.070 56.207 56.287 -0.016 0.000 0.928 140 K CB 0.309 32.799 32.500 -0.016 0.000 1.039 140 K HN 0.710 nan 8.250 nan 0.000 0.480 141 D N 3.034 123.421 120.400 -0.023 0.000 2.351 141 D HA -0.034 4.606 4.640 0.000 0.000 0.251 141 D C 1.118 177.397 176.300 -0.035 0.000 1.137 141 D CA 0.058 54.041 54.000 -0.027 0.000 0.879 141 D CB 1.531 42.314 40.800 -0.028 0.000 1.181 141 D HN 0.671 nan 8.370 nan 0.000 0.448 142 T N 0.039 114.573 114.554 -0.033 0.000 3.023 142 T HA -0.044 4.306 4.350 0.000 0.000 0.266 142 T C 1.139 175.808 174.700 -0.052 0.000 1.093 142 T CA 0.303 62.381 62.100 -0.037 0.000 1.129 142 T CB -0.217 68.634 68.868 -0.027 0.000 0.899 142 T HN 0.207 nan 8.240 nan 0.000 0.491 143 V N 1.094 120.974 119.914 -0.056 0.000 2.406 143 V HA 0.582 4.702 4.120 0.000 0.000 0.272 143 V C -0.936 175.093 176.094 -0.110 0.000 1.043 143 V CA -0.796 61.458 62.300 -0.078 0.000 0.915 143 V CB 1.066 32.853 31.823 -0.061 0.000 0.988 143 V HN 0.230 nan 8.190 nan 0.000 0.466 144 Q N 5.143 124.839 119.800 -0.172 0.000 2.348 144 Q HA 0.628 4.968 4.340 0.000 0.000 0.271 144 Q C -0.753 175.040 176.000 -0.344 0.000 1.067 144 Q CA -0.554 55.115 55.803 -0.223 0.000 0.839 144 Q CB 2.774 31.372 28.738 -0.234 0.000 1.354 144 Q HN 0.908 nan 8.270 nan 0.000 0.447 145 I N 1.742 122.129 120.570 -0.305 0.000 2.336 145 I HA 0.236 4.406 4.170 0.000 0.000 0.292 145 I C 0.036 175.923 176.117 -0.384 0.000 0.991 145 I CA -0.675 60.400 61.300 -0.376 0.000 1.227 145 I CB 0.817 38.651 38.000 -0.276 0.000 1.366 145 I HN 0.447 nan 8.210 nan 0.000 0.466 146 H N 4.161 122.991 119.070 -0.399 0.000 2.790 146 H HA 0.018 4.574 4.556 0.000 0.000 0.358 146 H C 0.534 175.792 175.328 -0.117 0.000 1.103 146 H CA 0.174 56.012 56.048 -0.349 0.000 1.426 146 H CB 0.947 30.256 29.762 -0.755 0.000 1.424 146 H HN 0.552 nan 8.280 nan 0.000 0.599 147 D N 1.762 122.231 120.400 0.115 0.000 2.149 147 D HA -0.056 4.584 4.640 0.000 0.000 0.201 147 D C 0.464 176.861 176.300 0.160 0.000 0.972 147 D CA 0.786 54.857 54.000 0.118 0.000 0.835 147 D CB 0.284 41.132 40.800 0.080 0.000 0.966 147 D HN 0.408 nan 8.370 nan 0.000 0.476 148 I N 1.931 122.626 120.570 0.208 0.000 2.618 148 I HA -0.030 4.140 4.170 0.000 0.000 0.284 148 I C 0.932 177.181 176.117 0.220 0.000 1.146 148 I CA 0.226 61.638 61.300 0.186 0.000 1.425 148 I CB 0.759 38.858 38.000 0.166 0.000 1.383 148 I HN -0.103 nan 8.210 nan 0.000 0.562 149 T N 2.160 116.784 114.554 0.118 0.000 2.910 149 T HA 0.934 5.284 4.350 0.000 0.000 0.287 149 T C -0.072 174.631 174.700 0.006 0.000 1.050 149 T CA -0.663 61.487 62.100 0.083 0.000 1.011 149 T CB 2.206 71.119 68.868 0.075 0.000 1.195 149 T HN 0.875 nan 8.240 nan 0.000 0.540 150 G N -0.429 108.356 108.800 -0.025 0.000 2.489 150 G HA2 0.412 4.372 3.960 0.000 0.000 0.305 150 G HA3 0.412 4.372 3.960 0.000 0.000 0.305 150 G C -0.298 174.572 174.900 -0.050 0.000 1.311 150 G CA -0.871 44.203 45.100 -0.044 0.000 0.813 150 G HN 0.611 nan 8.290 nan 0.000 0.480 151 K N -0.443 119.935 120.400 -0.037 0.000 2.228 151 K HA 0.161 4.481 4.320 0.000 0.000 0.202 151 K C 0.209 176.803 176.600 -0.009 0.000 1.051 151 K CA 1.470 57.745 56.287 -0.020 0.000 0.960 151 K CB 0.085 32.589 32.500 0.007 0.000 0.743 151 K HN 0.639 nan 8.250 nan 0.000 0.458 152 D N -2.675 117.718 120.400 -0.013 0.000 2.692 152 D HA 0.041 4.681 4.640 0.000 0.000 0.303 152 D C 0.452 176.715 176.300 -0.062 0.000 1.278 152 D CA -0.768 53.236 54.000 0.007 0.000 0.852 152 D CB 0.265 41.147 40.800 0.137 0.000 1.375 152 D HN -0.184 nan 8.370 nan 0.000 0.453 153 c N -0.607 117.956 118.600 -0.062 0.000 2.419 153 c HA -0.083 4.487 4.570 0.000 0.000 0.281 153 c C 2.358 176.339 174.090 -0.183 0.000 1.336 153 c CA 1.287 57.517 56.329 -0.165 0.000 1.770 153 c CB -1.113 41.332 42.510 -0.109 0.000 1.929 153 c HN 0.639 nan 8.230 nan 0.000 0.509 154 Q N 1.678 121.401 119.800 -0.129 0.000 2.046 154 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 154 Q C 1.734 177.646 176.000 -0.146 0.000 0.975 154 Q CA 2.041 57.747 55.803 -0.161 0.000 0.836 154 Q CB -0.624 28.008 28.738 -0.176 0.000 0.896 154 Q HN 0.585 nan 8.270 nan 0.000 0.428 155 D N -0.473 119.858 120.400 -0.114 0.000 2.133 155 D HA -0.167 4.473 4.640 0.000 0.000 0.195 155 D C 1.758 177.984 176.300 -0.123 0.000 0.997 155 D CA 1.360 55.300 54.000 -0.099 0.000 0.840 155 D CB -0.206 40.553 40.800 -0.068 0.000 0.947 155 D HN 0.410 nan 8.370 nan 0.000 0.452 156 I N 0.231 120.697 120.570 -0.174 0.000 2.226 156 I HA -0.272 3.898 4.170 0.000 0.000 0.245 156 I C 2.437 178.412 176.117 -0.236 0.000 1.100 156 I CA 1.134 62.287 61.300 -0.245 0.000 1.374 156 I CB -0.236 37.489 38.000 -0.459 0.000 1.057 156 I HN 0.024 nan 8.210 nan 0.000 0.413 157 A N 0.855 123.537 122.820 -0.230 0.000 1.902 157 A HA -0.211 4.109 4.320 0.000 0.000 0.217 157 A C 2.001 179.508 177.584 -0.128 0.000 1.181 157 A CA 1.904 53.833 52.037 -0.180 0.000 0.623 157 A CB -0.660 18.238 19.000 -0.169 0.000 0.818 157 A HN 0.410 nan 8.150 nan 0.000 0.443 158 N N 0.099 118.727 118.700 -0.120 0.000 2.289 158 N HA -0.104 4.636 4.740 0.000 0.000 0.184 158 N C 1.354 176.819 175.510 -0.074 0.000 1.016 158 N CA 1.287 54.281 53.050 -0.093 0.000 0.872 158 N CB -0.294 38.139 38.487 -0.091 0.000 0.973 158 N HN 0.573 nan 8.380 nan 0.000 0.433 159 K N -0.652 119.703 120.400 -0.076 0.000 2.486 159 K HA 0.110 4.430 4.320 0.000 0.000 0.194 159 K C 0.853 177.425 176.600 -0.047 0.000 1.033 159 K CA 0.601 56.855 56.287 -0.054 0.000 1.004 159 K CB 0.336 32.807 32.500 -0.048 0.000 0.798 159 K HN 0.285 nan 8.250 nan 0.000 0.495 160 G N 0.253 109.017 108.800 -0.060 0.000 2.227 160 G HA2 -0.178 3.782 3.960 0.000 0.000 0.168 160 G HA3 -0.178 3.782 3.960 0.000 0.000 0.168 160 G C 0.115 174.985 174.900 -0.050 0.000 1.006 160 G CA -0.268 44.803 45.100 -0.048 0.000 0.684 160 G HN 0.369 nan 8.290 nan 0.000 0.489 161 A N -0.032 122.746 122.820 -0.069 0.000 2.540 161 A HA 0.615 4.935 4.320 0.000 0.000 0.239 161 A C 1.098 178.636 177.584 -0.077 0.000 1.061 161 A CA 1.639 53.636 52.037 -0.068 0.000 0.758 161 A CB 0.544 19.463 19.000 -0.135 0.000 0.991 161 A HN 0.346 nan 8.150 nan 0.000 0.502 162 K N 0.018 120.382 120.400 -0.060 0.000 2.464 162 K HA 0.158 4.478 4.320 0.000 0.000 0.206 162 K C 0.603 177.175 176.600 -0.048 0.000 1.186 162 K CA 0.529 56.786 56.287 -0.051 0.000 0.990 162 K CB 0.485 32.965 32.500 -0.033 0.000 1.003 162 K HN 0.811 nan 8.250 nan 0.000 0.562 163 Q N 0.480 120.235 119.800 -0.076 0.000 2.241 163 Q HA 0.377 4.717 4.340 0.000 0.000 0.254 163 Q C -0.826 175.146 176.000 -0.047 0.000 0.917 163 Q CA -0.379 55.382 55.803 -0.070 0.000 0.919 163 Q CB 1.479 30.152 28.738 -0.110 0.000 1.237 163 Q HN 0.031 nan 8.270 nan 0.000 0.434 164 S N 0.978 116.673 115.700 -0.008 0.000 2.585 164 S HA 0.709 5.179 4.470 0.000 0.000 0.273 164 S C 0.139 174.736 174.600 -0.005 0.000 1.339 164 S CA 0.360 58.534 58.200 -0.044 0.000 1.028 164 S CB 1.084 64.263 63.200 -0.035 0.000 0.906 164 S HN 0.926 nan 8.310 nan 0.000 0.528 165 G N 0.594 109.282 108.800 -0.186 0.000 2.291 165 G HA2 0.071 4.031 3.960 0.000 0.000 0.249 165 G HA3 0.071 4.031 3.960 0.000 0.000 0.249 165 G C -1.780 173.088 174.900 -0.052 0.000 1.340 165 G CA -1.090 43.987 45.100 -0.038 0.000 1.017 165 G HN 0.633 nan 8.290 nan 0.000 0.470 166 L N 0.613 121.784 121.223 -0.087 0.000 2.292 166 L HA 0.711 5.051 4.340 0.000 0.000 0.284 166 L C -0.734 175.917 176.870 -0.366 0.000 1.065 166 L CA -0.497 54.248 54.840 -0.158 0.000 0.806 166 L CB 0.866 42.803 42.059 -0.205 0.000 1.175 166 L HN 0.544 nan 8.230 nan 0.000 0.431 167 Y N 1.392 121.588 120.300 -0.174 0.000 2.562 167 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 167 Y C -0.454 175.265 175.900 -0.301 0.000 1.045 167 Y CA -0.720 57.280 58.100 -0.167 0.000 1.028 167 Y CB 1.816 40.228 38.460 -0.078 0.000 1.297 167 Y HN 0.223 nan 8.280 nan 0.000 0.463 168 F N 3.615 123.615 119.950 0.084 0.000 2.396 168 F HA 0.558 5.085 4.527 -0.000 0.000 0.343 168 F C 0.365 176.095 175.800 -0.118 0.000 1.104 168 F CA -0.782 57.188 58.000 -0.051 0.000 1.161 168 F CB 0.688 39.657 39.000 -0.053 0.000 1.146 168 F HN 0.250 nan 8.300 nan 0.000 0.522 169 I N 0.023 120.511 120.570 -0.136 0.000 2.846 169 I HA 0.634 4.804 4.170 0.000 0.000 0.307 169 I C -1.049 174.824 176.117 -0.407 0.000 1.053 169 I CA -1.028 60.118 61.300 -0.257 0.000 1.050 169 I CB 2.430 40.259 38.000 -0.285 0.000 1.239 169 I HN 0.471 nan 8.210 nan 0.000 0.439 170 K N 4.334 124.598 120.400 -0.228 0.000 2.756 170 K HA 0.494 4.814 4.320 0.000 0.000 0.218 170 K C -2.783 173.784 176.600 -0.056 0.000 1.057 170 K CA -1.515 54.684 56.287 -0.147 0.000 1.056 170 K CB 1.582 34.035 32.500 -0.079 0.000 1.235 170 K HN 0.399 nan 8.250 nan 0.000 0.547 171 P HA -0.076 nan 4.420 nan 0.000 0.269 171 P C 1.055 178.372 177.300 0.028 0.000 1.217 171 P CA -0.584 62.534 63.100 0.031 0.000 0.783 171 P CB 0.604 32.348 31.700 0.074 0.000 0.898 172 L N 1.917 123.153 121.223 0.023 0.000 1.976 172 L HA -0.213 4.127 4.340 0.000 0.000 0.223 172 L C 1.476 178.358 176.870 0.020 0.000 1.081 172 L CA 2.151 57.002 54.840 0.018 0.000 0.784 172 L CB -1.413 40.656 42.059 0.017 0.000 0.896 172 L HN 0.453 nan 8.230 nan 0.000 0.438 173 K N -0.447 119.965 120.400 0.019 0.000 2.708 173 K HA 0.275 4.595 4.320 0.000 0.000 0.219 173 K C 0.150 176.775 176.600 0.041 0.000 1.068 173 K CA -0.133 56.168 56.287 0.023 0.000 1.212 173 K CB 0.040 32.548 32.500 0.013 0.000 0.978 173 K HN 0.226 nan 8.250 nan 0.000 0.475 174 A N 0.939 123.794 122.820 0.059 0.000 2.310 174 A HA 0.217 4.537 4.320 0.000 0.000 0.299 174 A C 0.639 178.268 177.584 0.076 0.000 1.147 174 A CA -0.639 51.455 52.037 0.096 0.000 0.818 174 A CB 0.412 19.509 19.000 0.162 0.000 1.096 174 A HN 0.200 nan 8.150 nan 0.000 0.495 175 N N 0.157 118.905 118.700 0.081 0.000 2.512 175 N HA -0.019 4.721 4.740 0.000 0.000 0.183 175 N C 0.222 175.766 175.510 0.057 0.000 1.073 175 N CA 0.923 54.009 53.050 0.060 0.000 0.911 175 N CB 0.056 38.577 38.487 0.057 0.000 0.964 175 N HN 0.780 nan 8.380 nan 0.000 0.447 176 Q N -0.624 119.227 119.800 0.085 0.000 2.791 176 Q HA 0.054 4.394 4.340 0.000 0.000 0.280 176 Q C -1.650 174.422 176.000 0.121 0.000 0.928 176 Q CA -0.650 55.198 55.803 0.075 0.000 0.819 176 Q CB 1.184 29.969 28.738 0.077 0.000 1.552 176 Q HN 0.122 nan 8.270 nan 0.000 0.410 177 Q N 1.484 121.307 119.800 0.038 0.000 2.299 177 Q HA 0.641 4.981 4.340 0.000 0.000 0.246 177 Q C -0.742 175.355 176.000 0.160 0.000 0.935 177 Q CA -0.328 55.469 55.803 -0.011 0.000 0.887 177 Q CB 0.637 29.304 28.738 -0.118 0.000 1.223 177 Q HN 0.384 nan 8.270 nan 0.000 0.439 178 F N -1.071 118.993 119.950 0.190 0.000 2.629 178 F HA 0.654 5.181 4.527 0.000 0.000 0.316 178 F C -1.485 174.473 175.800 0.264 0.000 1.081 178 F CA -1.876 56.256 58.000 0.219 0.000 0.954 178 F CB 0.840 39.892 39.000 0.085 0.000 1.337 178 F HN 0.451 nan 8.300 nan 0.000 0.474 179 L N 3.092 124.502 121.223 0.311 0.000 2.326 179 L HA 0.758 5.098 4.340 0.000 0.000 0.278 179 L C -0.439 176.466 176.870 0.058 0.000 1.092 179 L CA -0.475 54.332 54.840 -0.055 0.000 0.810 179 L CB 1.343 43.263 42.059 -0.232 0.000 1.153 179 L HN 0.747 nan 8.230 nan 0.000 0.439 180 V N 2.134 122.040 119.914 -0.012 0.000 3.141 180 V HA 0.502 4.622 4.120 0.000 0.000 0.312 180 V C -1.270 174.858 176.094 0.056 0.000 1.157 180 V CA -1.028 61.306 62.300 0.058 0.000 1.041 180 V CB 1.503 33.403 31.823 0.128 0.000 1.071 180 V HN 0.671 nan 8.190 nan 0.000 0.441 181 Y N 1.261 121.539 120.300 -0.037 0.000 2.434 181 Y HA 0.652 5.202 4.550 0.000 0.000 0.341 181 Y C -0.040 175.937 175.900 0.129 0.000 0.965 181 Y CA -0.622 57.498 58.100 0.032 0.000 1.205 181 Y CB 0.566 39.016 38.460 -0.017 0.000 1.121 181 Y HN 0.899 nan 8.280 nan 0.000 0.507 182 c N 5.869 124.304 118.600 -0.275 0.000 2.435 182 c HA 0.272 4.842 4.570 0.000 0.000 0.375 182 c C 0.192 174.021 174.090 -0.434 0.000 1.281 182 c CA -0.645 55.546 56.329 -0.229 0.000 1.963 182 c CB 0.024 42.391 42.510 -0.237 0.000 2.490 182 c HN 0.799 nan 8.230 nan 0.000 0.557 183 E N 2.747 122.871 120.200 -0.127 0.000 2.109 183 E HA 0.542 4.892 4.350 0.000 0.000 0.278 183 E C -1.182 175.462 176.600 0.074 0.000 0.954 183 E CA -0.211 56.185 56.400 -0.006 0.000 0.779 183 E CB 0.574 30.367 29.700 0.155 0.000 1.093 183 E HN 0.626 nan 8.360 nan 0.000 0.401 184 I N 5.113 125.690 120.570 0.012 0.000 2.411 184 I HA 0.169 4.339 4.170 0.000 0.000 0.284 184 I C -0.191 175.944 176.117 0.031 0.000 1.012 184 I CA -0.885 60.418 61.300 0.005 0.000 1.119 184 I CB 1.264 39.220 38.000 -0.073 0.000 1.261 184 I HN 0.548 nan 8.210 nan 0.000 0.448 185 D N 4.499 124.938 120.400 0.065 0.000 2.478 185 D HA 0.214 4.854 4.640 0.000 0.000 0.269 185 D C 1.052 177.360 176.300 0.014 0.000 1.232 185 D CA -0.701 53.329 54.000 0.049 0.000 1.059 185 D CB 0.670 41.520 40.800 0.084 0.000 1.104 185 D HN 0.485 nan 8.370 nan 0.000 0.566 186 G N -1.613 107.193 108.800 0.009 0.000 3.474 186 G HA2 0.280 4.240 3.960 0.000 0.000 0.269 186 G HA3 0.280 4.240 3.960 0.000 0.000 0.269 186 G C 0.046 174.940 174.900 -0.010 0.000 1.339 186 G CA -0.460 44.637 45.100 -0.004 0.000 1.258 186 G HN 0.283 nan 8.290 nan 0.000 0.560 187 S N -0.800 114.893 115.700 -0.013 0.000 2.993 187 S HA 0.354 4.824 4.470 0.000 0.000 0.257 187 S C 1.443 176.015 174.600 -0.047 0.000 0.997 187 S CA 0.153 58.337 58.200 -0.026 0.000 1.191 187 S CB 0.708 63.896 63.200 -0.020 0.000 1.143 187 S HN 1.143 nan 8.310 nan 0.000 0.655 188 G N 2.502 111.273 108.800 -0.049 0.000 2.179 188 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 188 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 188 G C -0.399 174.437 174.900 -0.106 0.000 1.010 188 G CA -0.076 44.979 45.100 -0.075 0.000 0.736 188 G HN 0.573 nan 8.290 nan 0.000 0.513 189 N N 0.469 119.112 118.700 -0.094 0.000 2.430 189 N HA 0.499 5.239 4.740 0.000 0.000 0.265 189 N C 0.556 175.972 175.510 -0.156 0.000 1.100 189 N CA 0.636 53.580 53.050 -0.177 0.000 0.961 189 N CB 1.331 39.727 38.487 -0.152 0.000 1.075 189 N HN 0.393 nan 8.380 nan 0.000 0.478 190 G N 1.956 110.611 108.800 -0.242 0.000 2.800 190 G HA2 0.220 4.180 3.960 0.000 0.000 0.340 190 G HA3 0.220 4.180 3.960 0.000 0.000 0.340 190 G C -0.906 173.900 174.900 -0.156 0.000 1.089 190 G CA -0.603 44.397 45.100 -0.168 0.000 1.144 190 G HN 0.490 nan 8.290 nan 0.000 0.461 191 W N 1.117 122.387 121.300 -0.051 0.000 2.218 191 W HA 0.480 5.140 4.660 -0.000 0.000 0.326 191 W C 0.836 177.365 176.519 0.017 0.000 1.276 191 W CA -0.171 57.173 57.345 -0.002 0.000 1.210 191 W CB 1.680 31.137 29.460 -0.006 0.000 1.143 191 W HN 0.341 nan 8.180 nan 0.000 0.563 192 T N 2.187 116.938 114.554 0.328 0.000 2.815 192 T HA 0.503 4.853 4.350 0.000 0.000 0.289 192 T C -1.118 173.768 174.700 0.310 0.000 1.000 192 T CA -0.729 61.529 62.100 0.264 0.000 0.958 192 T CB 0.218 69.206 68.868 0.200 0.000 0.944 192 T HN 0.174 nan 8.240 nan 0.000 0.442 193 V N 7.740 127.846 119.914 0.320 0.000 2.432 193 V HA 0.368 4.488 4.120 0.000 0.000 0.271 193 V C 0.718 177.019 176.094 0.344 0.000 1.046 193 V CA -0.524 61.933 62.300 0.260 0.000 0.945 193 V CB 0.047 32.092 31.823 0.371 0.000 0.992 193 V HN 0.956 nan 8.190 nan 0.000 0.471 194 F N 1.263 121.261 119.950 0.080 0.000 2.682 194 F HA 0.519 5.046 4.527 0.000 0.000 0.308 194 F C 0.377 175.938 175.800 -0.398 0.000 1.093 194 F CA -0.181 57.779 58.000 -0.066 0.000 1.244 194 F CB 0.309 39.175 39.000 -0.223 0.000 1.052 194 F HN 0.455 nan 8.300 nan 0.000 0.573 195 Q N 1.855 121.264 119.800 -0.652 0.000 2.353 195 Q HA 0.471 4.811 4.340 0.000 0.000 0.275 195 Q C -1.993 173.602 176.000 -0.675 0.000 1.029 195 Q CA -0.535 54.940 55.803 -0.546 0.000 0.848 195 Q CB 2.867 31.574 28.738 -0.051 0.000 1.390 195 Q HN 0.325 nan 8.270 nan 0.000 0.401 196 K N 2.091 122.119 120.400 -0.619 0.000 2.565 196 K HA 0.500 4.820 4.320 0.000 0.000 0.251 196 K C -1.675 174.809 176.600 -0.192 0.000 0.956 196 K CA -0.436 55.601 56.287 -0.416 0.000 0.809 196 K CB 1.158 33.384 32.500 -0.458 0.000 1.267 196 K HN 0.457 nan 8.250 nan 0.000 0.438 197 R N 4.084 124.485 120.500 -0.166 0.000 2.686 197 R HA 0.550 4.890 4.340 0.000 0.000 0.286 197 R C -0.233 176.011 176.300 -0.092 0.000 0.969 197 R CA -0.809 55.219 56.100 -0.119 0.000 0.898 197 R CB 1.155 31.385 30.300 -0.117 0.000 1.183 197 R HN 0.666 nan 8.270 nan 0.000 0.456 198 L N -1.770 119.382 121.223 -0.118 0.000 3.927 198 L HA 0.350 4.690 4.340 0.000 0.000 0.388 198 L C 0.253 177.022 176.870 -0.168 0.000 1.022 198 L CA 0.231 55.004 54.840 -0.111 0.000 1.497 198 L CB 0.081 42.073 42.059 -0.111 0.000 2.031 198 L HN 0.550 nan 8.230 nan 0.000 0.625 199 D N -0.482 119.672 120.400 -0.409 0.000 2.567 199 D HA 0.264 4.904 4.640 0.000 0.000 0.268 199 D C 1.332 177.168 176.300 -0.773 0.000 1.448 199 D CA 0.348 54.092 54.000 -0.427 0.000 0.811 199 D CB -0.048 40.656 40.800 -0.159 0.000 1.192 199 D HN 0.415 nan 8.370 nan 0.000 0.488 200 G N 1.104 109.048 108.800 -1.427 0.000 2.233 200 G HA2 -0.379 3.581 3.960 0.000 0.000 0.270 200 G HA3 -0.379 3.581 3.960 0.000 0.000 0.270 200 G C 1.139 175.894 174.900 -0.242 0.000 1.011 200 G CA 1.190 45.801 45.100 -0.815 0.000 0.762 200 G HN 0.840 nan 8.290 nan 0.000 0.511 201 S N -2.176 113.419 115.700 -0.176 0.000 2.489 201 S HA 0.385 4.855 4.470 0.000 0.000 0.228 201 S C 0.842 175.453 174.600 0.018 0.000 0.995 201 S CA 0.833 58.999 58.200 -0.057 0.000 0.934 201 S CB 0.671 63.840 63.200 -0.053 0.000 0.771 201 S HN 0.753 nan 8.310 nan 0.000 0.522 202 V N 2.595 122.562 119.914 0.089 0.000 2.459 202 V HA 0.403 4.523 4.120 0.000 0.000 0.295 202 V C -0.725 175.483 176.094 0.190 0.000 1.029 202 V CA -0.950 61.438 62.300 0.146 0.000 0.874 202 V CB 1.686 33.640 31.823 0.219 0.000 0.985 202 V HN 0.273 nan 8.190 nan 0.000 0.438 203 D N 3.096 123.522 120.400 0.043 0.000 2.325 203 D HA 0.215 4.855 4.640 0.000 0.000 0.251 203 D C 0.208 176.450 176.300 -0.096 0.000 1.196 203 D CA -0.038 53.979 54.000 0.028 0.000 0.866 203 D CB 0.941 41.715 40.800 -0.044 0.000 1.101 203 D HN 0.366 nan 8.370 nan 0.000 0.476 204 F N 2.115 122.056 119.950 -0.015 0.000 2.765 204 F HA 0.141 4.668 4.527 0.000 0.000 0.302 204 F C 1.703 177.531 175.800 0.046 0.000 1.111 204 F CA -0.055 57.966 58.000 0.034 0.000 1.359 204 F CB 0.093 39.207 39.000 0.190 0.000 1.097 204 F HN 0.240 nan 8.300 nan 0.000 0.577 205 K N 2.209 122.678 120.400 0.115 0.000 2.081 205 K HA 0.037 4.357 4.320 0.000 0.000 0.230 205 K C -0.331 176.316 176.600 0.078 0.000 1.199 205 K CA 0.114 56.477 56.287 0.127 0.000 1.130 205 K CB -0.337 32.198 32.500 0.059 0.000 1.386 205 K HN -0.138 nan 8.250 nan 0.000 0.280 206 K N 1.537 122.020 120.400 0.137 0.000 2.295 206 K HA 0.240 4.560 4.320 0.000 0.000 0.239 206 K C -0.125 176.693 176.600 0.364 0.000 0.991 206 K CA -0.965 55.330 56.287 0.014 0.000 0.845 206 K CB 1.133 33.206 32.500 -0.712 0.000 1.197 206 K HN 0.496 nan 8.250 nan 0.000 0.441 207 N N -1.008 117.852 118.700 0.267 0.000 2.476 207 N HA 0.090 4.830 4.740 0.000 0.000 0.287 207 N C 0.954 176.633 175.510 0.281 0.000 1.262 207 N CA -0.663 52.502 53.050 0.192 0.000 0.980 207 N CB 0.265 38.803 38.487 0.085 0.000 1.163 207 N HN 0.690 nan 8.380 nan 0.000 0.592 208 W N 0.269 121.571 121.300 0.004 0.000 2.317 208 W HA -0.147 4.513 4.660 0.000 0.000 0.318 208 W C 1.370 177.984 176.519 0.160 0.000 1.227 208 W CA 1.222 58.628 57.345 0.102 0.000 1.269 208 W CB -0.244 29.220 29.460 0.007 0.000 1.155 208 W HN 0.470 nan 8.180 nan 0.000 0.484 209 I N 0.737 121.446 120.570 0.231 0.000 2.286 209 I HA -0.366 3.804 4.170 0.000 0.000 0.248 209 I C 2.554 178.707 176.117 0.061 0.000 1.115 209 I CA 1.576 62.949 61.300 0.120 0.000 1.392 209 I CB -0.450 37.635 38.000 0.142 0.000 1.065 209 I HN 0.132 nan 8.210 nan 0.000 0.418 210 Q N -0.677 119.177 119.800 0.089 0.000 2.123 210 Q HA -0.176 4.164 4.340 0.000 0.000 0.199 210 Q C 1.965 178.059 176.000 0.156 0.000 0.966 210 Q CA 1.349 57.201 55.803 0.081 0.000 0.845 210 Q CB -0.060 28.654 28.738 -0.040 0.000 0.907 210 Q HN 0.489 nan 8.270 nan 0.000 0.439 211 Y N 0.839 121.214 120.300 0.126 0.000 2.509 211 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 211 Y C 2.242 178.052 175.900 -0.152 0.000 1.133 211 Y CA 0.980 59.120 58.100 0.067 0.000 1.283 211 Y CB 0.175 38.622 38.460 -0.022 0.000 1.001 211 Y HN -0.011 nan 8.280 nan 0.000 0.555 212 K N 0.155 120.458 120.400 -0.161 0.000 2.076 212 K HA -0.103 4.217 4.320 0.000 0.000 0.204 212 K C 1.300 177.777 176.600 -0.204 0.000 1.051 212 K CA 1.426 57.512 56.287 -0.335 0.000 0.949 212 K CB 0.181 32.526 32.500 -0.258 0.000 0.726 212 K HN 0.146 nan 8.250 nan 0.000 0.443 213 E N -0.034 120.116 120.200 -0.084 0.000 2.460 213 E HA 0.130 4.480 4.350 0.000 0.000 0.200 213 E C 0.399 176.954 176.600 -0.075 0.000 1.011 213 E CA 0.597 56.951 56.400 -0.078 0.000 0.912 213 E CB 1.082 30.767 29.700 -0.025 0.000 0.953 213 E HN 0.474 nan 8.360 nan 0.000 0.494 214 G N 1.826 110.617 108.800 -0.014 0.000 2.690 214 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 214 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 214 G C -0.570 174.335 174.900 0.009 0.000 1.277 214 G CA -0.419 44.647 45.100 -0.056 0.000 0.799 214 G HN 0.161 nan 8.290 nan 0.000 0.613 215 F N -1.015 118.907 119.950 -0.047 0.000 2.713 215 F HA 0.923 5.450 4.527 0.000 0.000 0.311 215 F C 0.766 176.512 175.800 -0.090 0.000 1.141 215 F CA -0.081 57.837 58.000 -0.136 0.000 0.939 215 F CB 1.070 39.927 39.000 -0.238 0.000 1.325 215 F HN 2.524 nan 8.300 nan 0.000 0.453 216 G N 0.959 109.827 108.800 0.112 0.000 2.545 216 G HA2 0.197 4.157 3.960 0.000 0.000 0.216 216 G HA3 0.197 4.157 3.960 0.000 0.000 0.216 216 G C -1.981 172.813 174.900 -0.177 0.000 1.314 216 G CA -0.384 44.783 45.100 0.110 0.000 0.906 216 G HN 1.311 nan 8.290 nan 0.000 0.563 217 H N -1.268 117.841 119.070 0.065 0.000 2.717 217 H HA 0.696 5.252 4.556 0.000 0.000 0.366 217 H C -0.050 175.210 175.328 -0.112 0.000 1.132 217 H CA -0.667 55.369 56.048 -0.020 0.000 1.180 217 H CB 1.582 31.341 29.762 -0.005 0.000 1.678 217 H HN 0.537 nan 8.280 nan 0.000 0.537 218 L N 2.346 123.503 121.223 -0.109 0.000 2.275 218 L HA 0.482 4.822 4.340 0.000 0.000 0.288 218 L C -0.080 176.744 176.870 -0.078 0.000 1.046 218 L CA -0.557 54.149 54.840 -0.223 0.000 0.805 218 L CB 1.043 42.938 42.059 -0.274 0.000 1.193 218 L HN 0.678 nan 8.230 nan 0.000 0.426 219 S N 1.823 117.482 115.700 -0.068 0.000 2.536 219 S HA 0.547 5.017 4.470 0.000 0.000 0.298 219 S C -2.287 172.352 174.600 0.066 0.000 1.083 219 S CA -1.473 56.715 58.200 -0.020 0.000 0.995 219 S CB 2.151 65.330 63.200 -0.035 0.000 1.058 219 S HN 0.299 nan 8.310 nan 0.000 0.488 220 P HA -0.016 nan 4.420 nan 0.000 0.220 220 P C 1.231 178.682 177.300 0.251 0.000 1.148 220 P CA 1.202 64.387 63.100 0.141 0.000 0.803 220 P CB -0.208 31.505 31.700 0.020 0.000 0.782 221 T N -5.654 108.981 114.554 0.136 0.000 3.086 221 T HA 0.336 4.686 4.350 0.000 0.000 0.250 221 T C 1.361 176.080 174.700 0.032 0.000 1.074 221 T CA 0.243 62.411 62.100 0.114 0.000 0.988 221 T CB -0.892 68.001 68.868 0.041 0.000 0.988 221 T HN 0.198 nan 8.240 nan 0.000 0.530 222 G N 2.509 111.205 108.800 -0.174 0.000 2.323 222 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 222 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 222 G C 0.380 175.128 174.900 -0.252 0.000 1.040 222 G CA 0.439 45.180 45.100 -0.598 0.000 0.942 222 G HN 1.038 nan 8.290 nan 0.000 0.506 223 T N -2.912 111.558 114.554 -0.139 0.000 3.275 223 T HA 0.588 4.938 4.350 0.000 0.000 0.265 223 T C 0.162 174.828 174.700 -0.056 0.000 0.978 223 T CA 0.349 62.399 62.100 -0.083 0.000 0.923 223 T CB 1.343 70.179 68.868 -0.053 0.000 1.126 223 T HN 0.693 nan 8.240 nan 0.000 0.538 224 T N 1.303 115.836 114.554 -0.036 0.000 3.041 224 T HA 0.293 4.643 4.350 0.000 0.000 0.321 224 T C -1.368 173.423 174.700 0.151 0.000 1.184 224 T CA -0.580 61.545 62.100 0.041 0.000 1.050 224 T CB 1.683 70.576 68.868 0.041 0.000 1.159 224 T HN 0.373 nan 8.240 nan 0.000 0.469 225 E N 3.147 123.442 120.200 0.158 0.000 2.331 225 E HA 0.600 4.950 4.350 0.000 0.000 0.272 225 E C -0.688 176.134 176.600 0.369 0.000 1.036 225 E CA -0.350 56.178 56.400 0.214 0.000 0.864 225 E CB 0.936 30.773 29.700 0.229 0.000 1.035 225 E HN 0.530 nan 8.360 nan 0.000 0.408 226 F N -0.315 119.747 119.950 0.186 0.000 2.769 226 F HA 0.396 4.923 4.527 0.000 0.000 0.313 226 F C -2.156 173.681 175.800 0.062 0.000 1.146 226 F CA -1.269 56.741 58.000 0.016 0.000 0.934 226 F CB 1.018 39.986 39.000 -0.054 0.000 1.283 226 F HN 0.513 nan 8.300 nan 0.000 0.443 227 W N 6.047 127.071 121.300 -0.459 0.000 2.538 227 W HA 0.422 5.082 4.660 0.000 0.000 0.322 227 W C -0.280 176.147 176.519 -0.154 0.000 1.028 227 W CA -0.978 56.136 57.345 -0.385 0.000 1.228 227 W CB 2.140 31.117 29.460 -0.805 0.000 1.356 227 W HN 0.917 nan 8.180 nan 0.000 0.452 228 L N 5.511 126.592 121.223 -0.237 0.000 2.131 228 L HA 0.194 4.534 4.340 0.000 0.000 0.210 228 L C 0.808 177.480 176.870 -0.331 0.000 1.092 228 L CA 2.536 57.300 54.840 -0.128 0.000 0.759 228 L CB -0.657 41.412 42.059 0.016 0.000 0.903 228 L HN 0.675 nan 8.230 nan 0.000 0.435 229 G N -1.392 107.067 108.800 -0.568 0.000 2.841 229 G HA2 -0.192 3.768 3.960 0.000 0.000 0.684 229 G HA3 -0.192 3.768 3.960 0.000 0.000 0.684 229 G C -0.022 174.611 174.900 -0.445 0.000 1.273 229 G CA -0.048 44.864 45.100 -0.314 0.000 0.811 229 G HN 0.266 nan 8.290 nan 0.000 0.631 230 N N -0.033 118.384 118.700 -0.471 0.000 2.120 230 N HA -0.128 4.612 4.740 0.000 0.000 0.188 230 N C 1.986 177.059 175.510 -0.728 0.000 1.024 230 N CA 1.366 53.918 53.050 -0.830 0.000 0.852 230 N CB 0.032 37.493 38.487 -1.709 0.000 1.003 230 N HN 0.609 nan 8.380 nan 0.000 0.424 231 E N 1.749 121.595 120.200 -0.589 0.000 2.038 231 E HA -0.169 4.181 4.350 0.000 0.000 0.195 231 E C 1.541 178.029 176.600 -0.186 0.000 1.000 231 E CA 1.551 57.845 56.400 -0.175 0.000 0.803 231 E CB 0.082 29.729 29.700 -0.089 0.000 0.750 231 E HN 0.210 nan 8.360 nan 0.000 0.448 232 K N -0.154 120.008 120.400 -0.396 0.000 2.009 232 K HA -0.128 4.192 4.320 0.000 0.000 0.210 232 K C 2.286 178.715 176.600 -0.284 0.000 1.049 232 K CA 1.808 57.770 56.287 -0.543 0.000 0.929 232 K CB -0.389 31.531 32.500 -0.966 0.000 0.714 232 K HN 0.186 nan 8.250 nan 0.000 0.440 233 I N 0.431 120.805 120.570 -0.327 0.000 2.264 233 I HA -0.312 3.858 4.170 0.000 0.000 0.248 233 I C 2.545 178.555 176.117 -0.179 0.000 1.111 233 I CA 1.427 62.537 61.300 -0.316 0.000 1.382 233 I CB -0.447 37.206 38.000 -0.578 0.000 1.060 233 I HN 0.266 nan 8.210 nan 0.000 0.418 234 H N 1.558 120.513 119.070 -0.193 0.000 2.270 234 H HA -0.145 4.411 4.556 0.000 0.000 0.299 234 H C 2.098 177.381 175.328 -0.075 0.000 1.077 234 H CA 1.914 57.911 56.048 -0.085 0.000 1.294 234 H CB -0.403 29.393 29.762 0.057 0.000 1.371 234 H HN 0.173 nan 8.280 nan 0.000 0.491 235 L N -0.233 120.839 121.223 -0.251 0.000 2.013 235 L HA -0.194 4.146 4.340 0.000 0.000 0.212 235 L C 2.679 179.451 176.870 -0.163 0.000 1.073 235 L CA 1.758 56.460 54.840 -0.230 0.000 0.753 235 L CB -0.553 41.495 42.059 -0.018 0.000 0.890 235 L HN 0.323 nan 8.230 nan 0.000 0.432 236 I N -0.258 120.246 120.570 -0.111 0.000 2.286 236 I HA -0.238 3.932 4.170 0.000 0.000 0.248 236 I C 2.582 178.404 176.117 -0.492 0.000 1.115 236 I CA 1.536 62.733 61.300 -0.172 0.000 1.392 236 I CB -0.392 37.552 38.000 -0.093 0.000 1.065 236 I HN 0.322 nan 8.210 nan 0.000 0.418 237 S N -0.915 114.531 115.700 -0.424 0.000 2.527 237 S HA -0.021 4.449 4.470 0.000 0.000 0.222 237 S C 1.383 175.862 174.600 -0.202 0.000 0.985 237 S CA 0.681 58.611 58.200 -0.451 0.000 0.921 237 S CB -0.539 62.507 63.200 -0.258 0.000 0.772 237 S HN 0.534 nan 8.310 nan 0.000 0.529 238 T N -0.819 113.620 114.554 -0.192 0.000 3.415 238 T HA 0.365 4.715 4.350 0.000 0.000 0.282 238 T C -0.475 174.188 174.700 -0.062 0.000 1.007 238 T CA -0.657 61.378 62.100 -0.109 0.000 0.958 238 T CB -0.237 68.524 68.868 -0.178 0.000 1.171 238 T HN 0.262 nan 8.240 nan 0.000 0.500 239 Q N 1.890 121.701 119.800 0.018 0.000 2.323 239 Q HA 0.400 4.740 4.340 0.000 0.000 0.257 239 Q C -0.049 175.990 176.000 0.064 0.000 1.022 239 Q CA -0.351 55.480 55.803 0.046 0.000 0.919 239 Q CB 0.704 29.498 28.738 0.093 0.000 1.220 239 Q HN 0.374 nan 8.270 nan 0.000 0.427 240 S N 2.630 118.351 115.700 0.035 0.000 3.566 240 S HA -0.125 4.345 4.470 0.000 0.000 0.426 240 S C 0.751 175.375 174.600 0.041 0.000 1.154 240 S CA 0.715 58.935 58.200 0.034 0.000 0.946 240 S CB -0.198 63.016 63.200 0.023 0.000 0.666 240 S HN 0.906 nan 8.310 nan 0.000 0.494 241 A N 3.468 126.313 122.820 0.043 0.000 2.783 241 A HA -0.216 4.104 4.320 0.000 0.000 0.292 241 A C 0.196 177.802 177.584 0.036 0.000 1.495 241 A CA 1.162 53.221 52.037 0.037 0.000 0.787 241 A CB -2.075 16.940 19.000 0.025 0.000 1.017 241 A HN 0.791 nan 8.150 nan 0.000 0.516 242 I N 0.413 121.015 120.570 0.055 0.000 2.495 242 I HA 0.329 4.499 4.170 0.000 0.000 0.277 242 I C -2.190 173.952 176.117 0.042 0.000 1.045 242 I CA -2.065 59.245 61.300 0.017 0.000 1.135 242 I CB 1.639 39.628 38.000 -0.017 0.000 1.241 242 I HN 0.109 nan 8.210 nan 0.000 0.469 243 P HA 0.096 nan 4.420 nan 0.000 0.268 243 P C -1.223 176.128 177.300 0.084 0.000 1.204 243 P CA 0.353 63.511 63.100 0.098 0.000 0.768 243 P CB 0.641 32.370 31.700 0.049 0.000 0.842 244 Y N 0.803 121.190 120.300 0.144 0.000 2.534 244 Y HA 0.593 5.143 4.550 0.000 0.000 0.329 244 Y C 0.600 176.661 175.900 0.268 0.000 1.154 244 Y CA -0.491 57.729 58.100 0.199 0.000 1.192 244 Y CB 1.852 40.452 38.460 0.233 0.000 1.275 244 Y HN 0.461 nan 8.280 nan 0.000 0.491 245 A N 1.895 124.971 122.820 0.427 0.000 2.401 245 A HA 0.709 5.029 4.320 0.000 0.000 0.310 245 A C -2.084 175.701 177.584 0.336 0.000 1.075 245 A CA -0.667 51.594 52.037 0.372 0.000 0.746 245 A CB 1.281 20.469 19.000 0.313 0.000 1.277 245 A HN 0.641 nan 8.150 nan 0.000 0.425 246 L N 1.319 122.688 121.223 0.244 0.000 2.322 246 L HA 0.758 5.098 4.340 0.000 0.000 0.281 246 L C -0.011 176.945 176.870 0.144 0.000 1.014 246 L CA -0.332 54.543 54.840 0.058 0.000 0.815 246 L CB 1.407 43.241 42.059 -0.374 0.000 1.247 246 L HN 0.733 nan 8.230 nan 0.000 0.421 247 R N 4.438 125.002 120.500 0.107 0.000 2.265 247 R HA 0.640 4.980 4.340 0.000 0.000 0.328 247 R C -1.574 174.578 176.300 -0.247 0.000 0.969 247 R CA -0.623 55.423 56.100 -0.090 0.000 0.832 247 R CB 1.226 31.352 30.300 -0.289 0.000 1.139 247 R HN 0.626 nan 8.270 nan 0.000 0.457 248 V N 4.098 123.856 119.914 -0.259 0.000 2.546 248 V HA 0.229 4.349 4.120 0.000 0.000 0.284 248 V C 0.093 175.895 176.094 -0.486 0.000 1.050 248 V CA -0.076 61.973 62.300 -0.419 0.000 0.981 248 V CB 1.335 32.791 31.823 -0.612 0.000 0.990 248 V HN 0.800 nan 8.190 nan 0.000 0.474 249 E N 4.193 124.101 120.200 -0.486 0.000 2.241 249 E HA 0.489 4.839 4.350 0.000 0.000 0.263 249 E C -1.798 174.530 176.600 -0.453 0.000 0.882 249 E CA -0.689 55.430 56.400 -0.468 0.000 0.769 249 E CB 1.534 30.988 29.700 -0.410 0.000 1.185 249 E HN 0.375 nan 8.360 nan 0.000 0.415 250 L N 2.611 123.523 121.223 -0.518 0.000 2.322 250 L HA 0.566 4.906 4.340 0.000 0.000 0.269 250 L C -0.164 176.510 176.870 -0.327 0.000 1.012 250 L CA -0.531 54.051 54.840 -0.430 0.000 0.815 250 L CB 1.426 43.170 42.059 -0.525 0.000 1.295 250 L HN 0.688 nan 8.230 nan 0.000 0.438 251 E N 0.446 120.557 120.200 -0.149 0.000 2.275 251 E HA 0.336 4.686 4.350 0.000 0.000 0.270 251 E C -1.379 175.290 176.600 0.116 0.000 0.882 251 E CA -0.593 55.787 56.400 -0.032 0.000 0.758 251 E CB 2.201 31.838 29.700 -0.105 0.000 1.195 251 E HN 0.719 nan 8.360 nan 0.000 0.419 252 D N 1.792 122.389 120.400 0.330 0.000 2.440 252 D HA 0.057 4.697 4.640 0.000 0.000 0.269 252 D C -0.073 176.333 176.300 0.177 0.000 1.249 252 D CA -0.280 53.971 54.000 0.419 0.000 1.055 252 D CB 0.272 41.339 40.800 0.444 0.000 1.104 252 D HN 0.501 nan 8.370 nan 0.000 0.561 253 W N -0.726 120.759 121.300 0.308 0.000 3.314 253 W HA 0.360 5.020 4.660 0.000 0.000 0.419 253 W C 0.641 177.247 176.519 0.145 0.000 1.021 253 W CA -0.406 57.045 57.345 0.177 0.000 1.935 253 W CB -0.322 29.213 29.460 0.126 0.000 1.008 253 W HN 0.259 nan 8.180 nan 0.000 0.803 254 N N -0.827 118.027 118.700 0.257 0.000 2.082 254 N HA 0.093 4.833 4.740 0.000 0.000 0.228 254 N C 1.322 176.899 175.510 0.111 0.000 1.341 254 N CA 0.896 54.049 53.050 0.171 0.000 0.873 254 N CB 1.381 39.953 38.487 0.142 0.000 1.137 254 N HN 0.162 nan 8.380 nan 0.000 0.505 255 G N 1.358 110.215 108.800 0.095 0.000 2.176 255 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 255 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 255 G C 0.134 175.078 174.900 0.073 0.000 0.986 255 G CA -0.322 44.813 45.100 0.060 0.000 0.643 255 G HN 0.215 nan 8.290 nan 0.000 0.522 256 R N 1.201 121.778 120.500 0.129 0.000 2.357 256 R HA 0.592 4.932 4.340 0.000 0.000 0.296 256 R C 0.468 176.895 176.300 0.212 0.000 1.052 256 R CA 0.596 56.805 56.100 0.181 0.000 0.988 256 R CB 0.973 31.420 30.300 0.245 0.000 1.025 256 R HN 0.369 nan 8.270 nan 0.000 0.469 257 T N -1.232 113.374 114.554 0.086 0.000 2.907 257 T HA 0.680 5.030 4.350 0.000 0.000 0.292 257 T C -0.380 174.170 174.700 -0.251 0.000 1.043 257 T CA -0.870 61.170 62.100 -0.100 0.000 1.003 257 T CB 1.870 70.658 68.868 -0.134 0.000 1.084 257 T HN 0.573 nan 8.240 nan 0.000 0.483 258 S N 0.344 115.697 115.700 -0.579 0.000 2.607 258 S HA 0.898 5.368 4.470 0.000 0.000 0.273 258 S C -0.607 173.628 174.600 -0.608 0.000 1.148 258 S CA -0.712 57.086 58.200 -0.670 0.000 0.833 258 S CB 1.603 64.026 63.200 -1.295 0.000 1.130 258 S HN 1.455 nan 8.310 nan 0.000 0.470 259 T N -2.146 112.133 114.554 -0.457 0.000 2.896 259 T HA 0.887 5.237 4.350 0.000 0.000 0.297 259 T C -0.785 173.753 174.700 -0.270 0.000 1.108 259 T CA -0.696 61.177 62.100 -0.378 0.000 1.004 259 T CB 1.448 70.145 68.868 -0.285 0.000 1.159 259 T HN 1.823 nan 8.240 nan 0.000 0.499 260 A N 1.791 124.464 122.820 -0.245 0.000 2.408 260 A HA 0.702 5.022 4.320 0.000 0.000 0.295 260 A C -1.497 175.997 177.584 -0.150 0.000 1.040 260 A CA -0.834 51.163 52.037 -0.066 0.000 0.707 260 A CB 1.296 20.330 19.000 0.058 0.000 1.235 260 A HN 0.817 nan 8.150 nan 0.000 0.418 261 D N 0.777 121.022 120.400 -0.258 0.000 2.350 261 D HA 0.564 5.204 4.640 0.000 0.000 0.245 261 D C -1.510 174.505 176.300 -0.475 0.000 1.036 261 D CA 0.338 54.196 54.000 -0.237 0.000 0.848 261 D CB 1.568 42.280 40.800 -0.146 0.000 1.307 261 D HN 0.425 nan 8.370 nan 0.000 0.469 262 Y N 0.201 120.511 120.300 0.018 0.000 2.329 262 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 262 Y C 0.290 176.200 175.900 0.016 0.000 0.992 262 Y CA -1.035 57.053 58.100 -0.019 0.000 1.151 262 Y CB 1.806 40.206 38.460 -0.098 0.000 1.150 262 Y HN 0.396 nan 8.280 nan 0.000 0.450 263 A N 4.407 127.168 122.820 -0.098 0.000 2.354 263 A HA 0.598 4.918 4.320 0.000 0.000 0.269 263 A C 0.452 177.964 177.584 -0.121 0.000 1.109 263 A CA -0.461 51.401 52.037 -0.293 0.000 0.800 263 A CB 0.094 18.432 19.000 -1.103 0.000 1.045 263 A HN 0.904 nan 8.150 nan 0.000 0.489 264 M N 0.693 120.252 119.600 -0.068 0.000 2.427 264 M HA -0.170 4.310 4.480 0.000 0.000 0.204 264 M C -0.286 176.140 176.300 0.211 0.000 0.413 264 M CA 0.380 55.711 55.300 0.051 0.000 0.507 264 M CB -2.664 29.924 32.600 -0.020 0.000 1.823 264 M HN 0.725 nan 8.290 nan 0.000 0.859 265 F N 2.505 122.561 119.950 0.176 0.000 2.572 265 F HA 0.363 4.890 4.527 0.000 0.000 0.370 265 F C 0.654 176.527 175.800 0.122 0.000 1.103 265 F CA 0.982 59.093 58.000 0.186 0.000 1.286 265 F CB 0.476 39.611 39.000 0.225 0.000 1.105 265 F HN 0.193 nan 8.300 nan 0.000 0.583 266 K N 4.117 124.056 120.400 -0.769 0.000 2.551 266 K HA 0.621 4.941 4.320 0.000 0.000 0.269 266 K C -1.813 174.297 176.600 -0.817 0.000 0.949 266 K CA -1.023 54.898 56.287 -0.611 0.000 0.849 266 K CB 2.622 34.984 32.500 -0.229 0.000 1.411 266 K HN 0.361 nan 8.250 nan 0.000 0.432 267 V N 1.471 121.113 119.914 -0.454 0.000 2.540 267 V HA 0.455 4.575 4.120 0.000 0.000 0.302 267 V C 0.460 176.615 176.094 0.103 0.000 1.035 267 V CA -0.665 61.528 62.300 -0.178 0.000 0.873 267 V CB 1.782 33.556 31.823 -0.082 0.000 0.992 267 V HN 0.956 nan 8.190 nan 0.000 0.428 268 G N 5.355 114.186 108.800 0.052 0.000 2.653 268 G HA2 0.470 4.430 3.960 0.000 0.000 0.265 268 G HA3 0.470 4.430 3.960 0.000 0.000 0.265 268 G C -2.479 172.146 174.900 -0.459 0.000 1.237 268 G CA -0.813 44.246 45.100 -0.069 0.000 0.946 268 G HN 0.552 nan 8.290 nan 0.000 0.522 269 P HA 0.166 nan 4.420 nan 0.000 0.277 269 P C 0.401 177.259 177.300 -0.737 0.000 1.271 269 P CA -0.313 62.278 63.100 -0.849 0.000 0.795 269 P CB 1.499 32.906 31.700 -0.488 0.000 1.101 270 E N 0.246 119.986 120.200 -0.766 0.000 2.153 270 E HA -0.184 4.166 4.350 0.000 0.000 0.194 270 E C 1.900 178.309 176.600 -0.319 0.000 0.988 270 E CA 1.312 57.250 56.400 -0.769 0.000 0.811 270 E CB -0.520 29.016 29.700 -0.274 0.000 0.746 270 E HN 0.462 nan 8.360 nan 0.000 0.466 271 A N 0.637 123.320 122.820 -0.227 0.000 2.019 271 A HA -0.169 4.151 4.320 0.000 0.000 0.219 271 A C 1.594 179.109 177.584 -0.115 0.000 1.164 271 A CA 1.652 53.611 52.037 -0.130 0.000 0.644 271 A CB -0.068 18.876 19.000 -0.094 0.000 0.805 271 A HN 0.240 nan 8.150 nan 0.000 0.449 272 D N -0.823 119.491 120.400 -0.143 0.000 2.643 272 D HA 0.156 4.796 4.640 0.000 0.000 0.244 272 D C -0.255 176.021 176.300 -0.041 0.000 1.257 272 D CA -0.185 53.767 54.000 -0.081 0.000 0.831 272 D CB -0.193 40.566 40.800 -0.068 0.000 1.043 272 D HN 0.037 nan 8.370 nan 0.000 0.488 273 K N 0.852 121.218 120.400 -0.056 0.000 3.148 273 K HA -0.264 4.056 4.320 0.000 0.000 0.267 273 K C -0.620 176.150 176.600 0.283 0.000 0.996 273 K CA 0.436 56.829 56.287 0.178 0.000 0.737 273 K CB -2.601 30.041 32.500 0.238 0.000 1.308 273 K HN 0.528 nan 8.250 nan 0.000 0.470 274 Y N -1.725 118.679 120.300 0.174 0.000 3.037 274 Y HA -0.298 4.252 4.550 0.000 0.000 0.204 274 Y C 1.012 177.109 175.900 0.328 0.000 1.275 274 Y CA 1.137 59.313 58.100 0.126 0.000 1.066 274 Y CB -1.661 36.788 38.460 -0.019 0.000 1.305 274 Y HN 0.349 nan 8.280 nan 0.000 0.499 275 R N 1.369 122.035 120.500 0.275 0.000 2.421 275 R HA 0.303 4.643 4.340 0.000 0.000 0.305 275 R C 0.184 176.494 176.300 0.016 0.000 1.039 275 R CA -0.502 55.722 56.100 0.207 0.000 1.003 275 R CB 0.331 30.671 30.300 0.066 0.000 0.959 275 R HN 0.496 nan 8.270 nan 0.000 0.427 276 L N 5.129 126.209 121.223 -0.238 0.000 2.410 276 L HA 0.172 4.512 4.340 0.000 0.000 0.273 276 L C -0.546 176.096 176.870 -0.381 0.000 1.144 276 L CA 0.467 54.896 54.840 -0.685 0.000 0.863 276 L CB 0.847 42.023 42.059 -1.470 0.000 1.140 276 L HN 0.846 nan 8.230 nan 0.000 0.463 277 T N 1.732 116.085 114.554 -0.335 0.000 2.933 277 T HA 0.643 4.993 4.350 0.000 0.000 0.305 277 T C -0.959 173.706 174.700 -0.057 0.000 1.092 277 T CA -0.661 61.305 62.100 -0.223 0.000 1.008 277 T CB 1.522 70.285 68.868 -0.175 0.000 1.102 277 T HN 0.586 nan 8.240 nan 0.000 0.469 278 Y N -0.358 119.927 120.300 -0.025 0.000 2.581 278 Y HA 0.821 5.371 4.550 0.000 0.000 0.337 278 Y C 0.735 176.697 175.900 0.102 0.000 1.108 278 Y CA -1.204 56.946 58.100 0.085 0.000 1.033 278 Y CB 0.985 39.592 38.460 0.245 0.000 1.318 278 Y HN 0.723 nan 8.280 nan 0.000 0.459 279 A N 1.899 124.860 122.820 0.234 0.000 1.898 279 A HA 0.263 4.583 4.320 0.000 0.000 0.214 279 A C -0.102 177.735 177.584 0.422 0.000 1.183 279 A CA 2.013 54.180 52.037 0.217 0.000 0.622 279 A CB -0.596 18.522 19.000 0.197 0.000 0.824 279 A HN 1.115 nan 8.150 nan 0.000 0.444 280 Y N -5.370 115.198 120.300 0.447 0.000 2.713 280 Y HA 0.591 5.141 4.550 0.000 0.000 0.335 280 Y C -0.992 175.235 175.900 0.545 0.000 1.222 280 Y CA -2.493 55.890 58.100 0.473 0.000 1.061 280 Y CB 0.240 38.847 38.460 0.245 0.000 1.314 280 Y HN 0.068 nan 8.280 nan 0.000 0.453 281 F N 2.688 122.909 119.950 0.453 0.000 2.438 281 F HA 0.682 5.209 4.527 0.000 0.000 0.356 281 F C 0.408 176.283 175.800 0.125 0.000 1.099 281 F CA -0.951 57.106 58.000 0.095 0.000 1.185 281 F CB 1.369 40.446 39.000 0.128 0.000 1.115 281 F HN 0.777 nan 8.300 nan 0.000 0.526 282 A N 5.097 127.564 122.820 -0.588 0.000 2.532 282 A HA 0.578 4.898 4.320 0.000 0.000 0.273 282 A C 0.903 178.071 177.584 -0.695 0.000 1.342 282 A CA 0.266 52.062 52.037 -0.400 0.000 0.929 282 A CB -1.394 17.509 19.000 -0.162 0.000 1.051 282 A HN 1.769 nan 8.150 nan 0.000 0.521 283 G N -1.761 106.088 108.800 -1.585 0.000 2.781 283 G HA2 0.503 4.463 3.960 0.000 0.000 0.683 283 G HA3 0.503 4.463 3.960 0.000 0.000 0.683 283 G C 0.297 174.838 174.900 -0.599 0.000 1.390 283 G CA -0.327 44.148 45.100 -1.041 0.000 0.850 283 G HN 2.457 nan 8.290 nan 0.000 0.557 284 G N -0.543 108.182 108.800 -0.125 0.000 2.351 284 G HA2 0.541 4.501 3.960 0.000 0.000 0.472 284 G HA3 0.541 4.501 3.960 0.000 0.000 0.472 284 G C -0.072 174.898 174.900 0.117 0.000 1.570 284 G CA 0.553 45.654 45.100 0.002 0.000 0.921 284 G HN 1.938 nan 8.290 nan 0.000 0.674 285 D N -0.141 120.272 120.400 0.023 0.000 2.323 285 D HA 0.346 4.986 4.640 0.000 0.000 0.239 285 D C 1.518 177.840 176.300 0.038 0.000 1.129 285 D CA 0.818 54.859 54.000 0.069 0.000 0.865 285 D CB 0.519 41.353 40.800 0.057 0.000 0.913 285 D HN 0.813 nan 8.370 nan 0.000 0.517 286 A N -0.108 122.686 122.820 -0.043 0.000 2.167 286 A HA 0.598 4.918 4.320 0.000 0.000 0.208 286 A C 1.250 179.025 177.584 0.318 0.000 1.198 286 A CA 0.445 52.414 52.037 -0.114 0.000 0.863 286 A CB 0.032 18.750 19.000 -0.470 0.000 0.904 286 A HN 0.615 nan 8.150 nan 0.000 0.484 287 G N -0.273 108.692 108.800 0.275 0.000 2.692 287 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 287 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 287 G C -0.763 174.059 174.900 -0.130 0.000 1.243 287 G CA -0.125 45.048 45.100 0.122 0.000 0.782 287 G HN 0.294 nan 8.290 nan 0.000 0.625 288 D N 1.193 121.179 120.400 -0.689 0.000 2.600 288 D HA 0.494 5.134 4.640 0.000 0.000 0.226 288 D C 1.668 177.800 176.300 -0.281 0.000 1.119 288 D CA 0.850 54.360 54.000 -0.816 0.000 1.051 288 D CB 0.103 40.194 40.800 -1.182 0.000 1.106 288 D HN 0.947 nan 8.370 nan 0.000 0.491 289 A N 2.571 125.148 122.820 -0.406 0.000 2.070 289 A HA -0.155 4.165 4.320 0.000 0.000 0.220 289 A C 1.558 179.098 177.584 -0.073 0.000 1.159 289 A CA 0.614 52.264 52.037 -0.644 0.000 0.656 289 A CB -0.563 17.303 19.000 -1.890 0.000 0.800 289 A HN 0.473 nan 8.150 nan 0.000 0.453 290 F N -0.166 119.757 119.950 -0.044 0.000 2.699 290 F HA 0.018 4.545 4.527 0.000 0.000 0.298 290 F C 1.551 177.507 175.800 0.260 0.000 1.154 290 F CA 0.687 58.813 58.000 0.209 0.000 1.457 290 F CB -0.601 38.423 39.000 0.040 0.000 1.106 290 F HN 0.312 nan 8.300 nan 0.000 0.585 291 D N -0.516 120.079 120.400 0.324 0.000 2.340 291 D HA 0.281 4.921 4.640 0.000 0.000 0.220 291 D C 1.019 177.394 176.300 0.124 0.000 1.039 291 D CA 0.961 55.092 54.000 0.218 0.000 0.866 291 D CB 0.228 41.123 40.800 0.158 0.000 0.913 291 D HN 0.263 nan 8.370 nan 0.000 0.523 292 G N -0.436 108.437 108.800 0.121 0.000 2.707 292 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 292 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 292 G C -1.062 173.903 174.900 0.108 0.000 1.315 292 G CA -0.535 44.619 45.100 0.090 0.000 0.832 292 G HN 0.142 nan 8.290 nan 0.000 0.573 293 F N 0.562 120.394 119.950 -0.197 0.000 2.578 293 F HA 0.546 5.073 4.527 0.000 0.000 0.311 293 F C -0.567 175.016 175.800 -0.363 0.000 1.094 293 F CA -1.594 56.158 58.000 -0.413 0.000 0.923 293 F CB 2.065 40.569 39.000 -0.827 0.000 1.230 293 F HN 0.389 nan 8.300 nan 0.000 0.450 294 D N 6.250 126.107 120.400 -0.906 0.000 2.470 294 D HA 0.061 4.701 4.640 0.000 0.000 0.226 294 D C 0.973 176.680 176.300 -0.989 0.000 1.196 294 D CA 0.404 53.981 54.000 -0.706 0.000 0.979 294 D CB 0.024 40.535 40.800 -0.482 0.000 1.059 294 D HN 0.399 nan 8.370 nan 0.000 0.515 295 F N 0.740 120.425 119.950 -0.442 0.000 2.407 295 F HA 0.027 4.554 4.527 0.000 0.000 0.299 295 F C 2.338 178.046 175.800 -0.153 0.000 1.097 295 F CA 0.897 58.758 58.000 -0.233 0.000 1.422 295 F CB 0.124 39.099 39.000 -0.042 0.000 1.067 295 F HN 0.538 nan 8.300 nan 0.000 0.539 296 G N -0.430 108.376 108.800 0.010 0.000 2.308 296 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 296 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 296 G C 1.035 175.963 174.900 0.046 0.000 1.032 296 G CA 0.397 45.504 45.100 0.012 0.000 0.623 296 G HN 0.276 nan 8.290 nan 0.000 0.506 297 D N 0.863 121.312 120.400 0.083 0.000 2.149 297 D HA 0.217 4.857 4.640 0.000 0.000 0.198 297 D C 0.818 177.147 176.300 0.049 0.000 0.990 297 D CA 1.930 55.966 54.000 0.060 0.000 0.839 297 D CB 0.050 40.877 40.800 0.045 0.000 0.948 297 D HN 0.633 nan 8.370 nan 0.000 0.460 298 D N -2.737 117.700 120.400 0.061 0.000 2.878 298 D HA 0.119 4.759 4.640 0.000 0.000 0.211 298 D C -2.178 174.160 176.300 0.064 0.000 1.271 298 D CA -1.308 52.728 54.000 0.060 0.000 0.845 298 D CB 1.768 42.611 40.800 0.072 0.000 1.679 298 D HN -0.324 nan 8.370 nan 0.000 0.536 299 P HA -0.184 nan 4.420 nan 0.000 0.220 299 P C 0.790 178.118 177.300 0.046 0.000 1.142 299 P CA 1.056 64.171 63.100 0.026 0.000 0.801 299 P CB 0.033 31.740 31.700 0.012 0.000 0.764 300 S N -2.724 113.038 115.700 0.104 0.000 2.556 300 S HA 0.036 4.506 4.470 0.000 0.000 0.216 300 S C 1.410 176.172 174.600 0.270 0.000 0.970 300 S CA -0.192 58.108 58.200 0.166 0.000 0.912 300 S CB -0.499 62.867 63.200 0.276 0.000 0.790 300 S HN -0.064 nan 8.310 nan 0.000 0.504 301 D N 2.904 123.436 120.400 0.220 0.000 2.116 301 D HA -0.152 4.488 4.640 0.000 0.000 0.193 301 D C 1.787 178.226 176.300 0.231 0.000 0.998 301 D CA 1.627 55.785 54.000 0.263 0.000 0.836 301 D CB -0.280 40.679 40.800 0.265 0.000 0.951 301 D HN 0.501 nan 8.370 nan 0.000 0.449 302 K N 0.636 121.107 120.400 0.118 0.000 2.001 302 K HA -0.192 4.128 4.320 0.000 0.000 0.214 302 K C 2.044 178.698 176.600 0.089 0.000 1.050 302 K CA 1.140 57.471 56.287 0.074 0.000 0.934 302 K CB -1.060 31.457 32.500 0.028 0.000 0.718 302 K HN 0.157 nan 8.250 nan 0.000 0.443 303 F N -0.221 119.677 119.950 -0.086 0.000 2.154 303 F HA -0.106 4.421 4.527 0.000 0.000 0.301 303 F C 1.289 176.943 175.800 -0.243 0.000 1.087 303 F CA 1.455 59.321 58.000 -0.222 0.000 1.274 303 F CB -0.123 38.642 39.000 -0.392 0.000 1.009 303 F HN 0.062 nan 8.300 nan 0.000 0.485 304 F N -0.137 119.838 119.950 0.041 0.000 2.765 304 F HA 0.128 4.655 4.527 0.000 0.000 0.302 304 F C 1.915 177.650 175.800 -0.107 0.000 1.111 304 F CA 0.870 58.831 58.000 -0.066 0.000 1.359 304 F CB -0.574 38.464 39.000 0.064 0.000 1.097 304 F HN 0.053 nan 8.300 nan 0.000 0.577 305 T N -3.582 111.019 114.554 0.078 0.000 3.200 305 T HA 0.213 4.563 4.350 0.000 0.000 0.284 305 T C 0.575 175.183 174.700 -0.153 0.000 1.009 305 T CA -0.073 62.041 62.100 0.024 0.000 0.907 305 T CB -0.604 68.426 68.868 0.270 0.000 1.120 305 T HN 0.036 nan 8.240 nan 0.000 0.534 306 S N 0.418 116.002 115.700 -0.193 0.000 2.617 306 S HA 0.419 4.889 4.470 0.000 0.000 0.269 306 S C 0.280 174.659 174.600 -0.369 0.000 1.292 306 S CA -0.381 57.719 58.200 -0.167 0.000 1.010 306 S CB 0.918 64.053 63.200 -0.108 0.000 0.944 306 S HN 0.476 nan 8.310 nan 0.000 0.536 307 H N -0.635 118.430 119.070 -0.010 0.000 3.205 307 H HA 0.378 4.934 4.556 0.000 0.000 0.252 307 H C 0.158 175.334 175.328 -0.253 0.000 1.015 307 H CA -0.340 55.603 56.048 -0.175 0.000 1.192 307 H CB 0.108 29.578 29.762 -0.487 0.000 1.474 307 H HN 0.506 nan 8.280 nan 0.000 0.484 308 N N 1.148 119.797 118.700 -0.085 0.000 2.359 308 N HA -0.009 4.731 4.740 0.000 0.000 0.261 308 N C 1.226 176.595 175.510 -0.233 0.000 1.267 308 N CA 1.553 54.420 53.050 -0.305 0.000 0.864 308 N CB 0.546 38.689 38.487 -0.573 0.000 1.063 308 N HN 0.741 nan 8.380 nan 0.000 0.474 309 G N 2.697 111.362 108.800 -0.225 0.000 2.205 309 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 309 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 309 G C 0.262 175.126 174.900 -0.060 0.000 0.980 309 G CA 0.094 45.111 45.100 -0.138 0.000 0.632 309 G HN 0.515 nan 8.290 nan 0.000 0.533 310 M N 1.337 120.915 119.600 -0.038 0.000 2.219 310 M HA 0.282 4.762 4.480 0.000 0.000 0.353 310 M C 0.997 177.439 176.300 0.236 0.000 1.304 310 M CA 0.169 55.519 55.300 0.083 0.000 1.115 310 M CB 0.508 33.184 32.600 0.127 0.000 1.664 310 M HN 0.363 nan 8.290 nan 0.000 0.459 311 Q N 0.871 120.813 119.800 0.237 0.000 2.443 311 Q HA 0.272 4.612 4.340 0.000 0.000 0.232 311 Q C -0.762 175.499 176.000 0.435 0.000 1.026 311 Q CA -0.239 55.768 55.803 0.339 0.000 0.924 311 Q CB 0.760 29.624 28.738 0.210 0.000 1.256 311 Q HN 0.469 nan 8.270 nan 0.000 0.519 312 F N 0.440 120.560 119.950 0.284 0.000 2.429 312 F HA 0.166 4.693 4.527 0.000 0.000 0.348 312 F C -0.183 175.737 175.800 0.199 0.000 1.109 312 F CA 0.311 58.296 58.000 -0.025 0.000 1.232 312 F CB 1.019 39.906 39.000 -0.188 0.000 1.157 312 F HN 0.245 nan 8.300 nan 0.000 0.564 313 S N 2.436 117.863 115.700 -0.454 0.000 2.557 313 S HA 0.585 5.055 4.470 0.000 0.000 0.291 313 S C -0.530 173.913 174.600 -0.261 0.000 1.116 313 S CA -0.690 57.423 58.200 -0.146 0.000 0.992 313 S CB 1.579 64.729 63.200 -0.082 0.000 1.028 313 S HN 0.795 nan 8.310 nan 0.000 0.484 314 T N -0.152 114.425 114.554 0.039 0.000 2.926 314 T HA 0.479 4.829 4.350 0.000 0.000 0.289 314 T C 1.462 176.185 174.700 0.039 0.000 1.054 314 T CA -1.020 61.097 62.100 0.029 0.000 1.015 314 T CB 0.802 69.752 68.868 0.137 0.000 1.167 314 T HN 0.809 nan 8.240 nan 0.000 0.526 315 W N 1.930 123.276 121.300 0.077 0.000 2.325 315 W HA -0.153 4.507 4.660 -0.000 0.000 0.299 315 W C 0.417 176.966 176.519 0.050 0.000 1.215 315 W CA 1.914 59.296 57.345 0.061 0.000 1.244 315 W CB -0.936 28.563 29.460 0.066 0.000 1.140 315 W HN 0.763 nan 8.180 nan 0.000 0.523 316 D N -0.174 119.710 120.400 -0.860 0.000 2.358 316 D HA 0.039 4.679 4.640 0.000 0.000 0.224 316 D C -0.585 175.453 176.300 -0.437 0.000 1.123 316 D CA -0.123 53.350 54.000 -0.878 0.000 0.833 316 D CB -1.024 38.871 40.800 -1.509 0.000 0.946 316 D HN 0.320 nan 8.370 nan 0.000 0.505 317 N N 0.503 119.033 118.700 -0.284 0.000 2.827 317 N HA 0.007 4.747 4.740 0.000 0.000 0.240 317 N C -1.903 173.491 175.510 -0.194 0.000 1.352 317 N CA -0.346 52.507 53.050 -0.329 0.000 0.760 317 N CB 0.819 38.959 38.487 -0.579 0.000 1.426 317 N HN -0.117 nan 8.380 nan 0.000 0.561 318 D N 1.603 121.915 120.400 -0.147 0.000 2.365 318 D HA 0.209 4.849 4.640 0.000 0.000 0.237 318 D C -0.369 175.889 176.300 -0.070 0.000 1.190 318 D CA 0.089 54.048 54.000 -0.069 0.000 0.867 318 D CB 0.636 41.407 40.800 -0.049 0.000 1.050 318 D HN 0.552 nan 8.370 nan 0.000 0.491 319 N N 2.213 120.898 118.700 -0.025 0.000 2.194 319 N HA 0.073 4.813 4.740 0.000 0.000 0.231 319 N C -0.775 174.762 175.510 0.045 0.000 1.247 319 N CA -0.535 52.516 53.050 0.001 0.000 0.884 319 N CB 0.654 39.154 38.487 0.022 0.000 1.146 319 N HN 0.444 nan 8.380 nan 0.000 0.516 320 D N -0.253 120.181 120.400 0.057 0.000 2.393 320 D HA 0.091 4.731 4.640 0.000 0.000 0.246 320 D C 0.512 176.870 176.300 0.096 0.000 1.275 320 D CA -0.175 53.882 54.000 0.095 0.000 0.979 320 D CB 0.788 41.670 40.800 0.136 0.000 1.101 320 D HN -0.262 nan 8.370 nan 0.000 0.505 321 K N -0.604 119.872 120.400 0.127 0.000 2.493 321 K HA 0.181 4.501 4.320 0.000 0.000 0.207 321 K C -0.738 175.965 176.600 0.172 0.000 1.033 321 K CA -0.456 55.916 56.287 0.142 0.000 1.161 321 K CB -0.540 32.063 32.500 0.171 0.000 0.873 321 K HN 0.404 nan 8.250 nan 0.000 0.491 322 F N 1.842 121.768 119.950 -0.040 0.000 2.480 322 F HA 0.173 4.700 4.527 0.000 0.000 0.329 322 F C 1.277 177.041 175.800 -0.060 0.000 1.091 322 F CA -1.819 56.124 58.000 -0.095 0.000 0.972 322 F CB 1.484 40.413 39.000 -0.118 0.000 1.150 322 F HN 0.117 nan 8.300 nan 0.000 0.467 323 E N 2.602 122.538 120.200 -0.440 0.000 2.268 323 E HA 0.126 4.476 4.350 0.000 0.000 0.195 323 E C 0.965 177.135 176.600 -0.716 0.000 0.995 323 E CA 0.784 56.910 56.400 -0.457 0.000 0.836 323 E CB -0.135 29.409 29.700 -0.260 0.000 0.763 323 E HN 0.681 nan 8.360 nan 0.000 0.491 324 G N 0.926 108.745 108.800 -1.635 0.000 2.531 324 G HA2 0.103 4.063 3.960 0.000 0.000 0.253 324 G HA3 0.103 4.063 3.960 0.000 0.000 0.253 324 G C -0.855 173.717 174.900 -0.546 0.000 1.439 324 G CA -0.619 43.796 45.100 -1.142 0.000 1.056 324 G HN 0.247 nan 8.290 nan 0.000 0.555 325 N N -1.270 117.379 118.700 -0.084 0.000 2.776 325 N HA 0.208 4.948 4.740 0.000 0.000 0.245 325 N C 1.032 176.673 175.510 0.217 0.000 1.121 325 N CA -0.737 52.369 53.050 0.093 0.000 0.852 325 N CB 0.538 39.074 38.487 0.082 0.000 1.142 325 N HN 0.318 nan 8.380 nan 0.000 0.514 326 c N 1.515 120.279 118.600 0.273 0.000 2.398 326 c HA -0.193 4.377 4.570 0.000 0.000 0.276 326 c C 2.781 176.963 174.090 0.153 0.000 1.222 326 c CA 1.397 57.834 56.329 0.180 0.000 1.746 326 c CB -1.216 41.383 42.510 0.149 0.000 2.039 326 c HN 0.878 nan 8.230 nan 0.000 0.470 327 A N -0.018 122.891 122.820 0.148 0.000 1.908 327 A HA -0.255 4.065 4.320 0.000 0.000 0.218 327 A C 2.116 179.824 177.584 0.206 0.000 1.181 327 A CA 2.068 54.194 52.037 0.147 0.000 0.627 327 A CB -0.678 18.375 19.000 0.088 0.000 0.818 327 A HN 0.732 nan 8.150 nan 0.000 0.445 328 E N -0.869 119.468 120.200 0.229 0.000 2.072 328 E HA -0.218 4.132 4.350 0.000 0.000 0.190 328 E C 2.216 178.919 176.600 0.172 0.000 0.982 328 E CA 1.163 57.703 56.400 0.234 0.000 0.803 328 E CB -0.110 29.735 29.700 0.240 0.000 0.755 328 E HN 0.745 nan 8.360 nan 0.000 0.453 329 Q N 0.020 119.928 119.800 0.181 0.000 2.046 329 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 329 Q C 1.075 177.197 176.000 0.204 0.000 0.975 329 Q CA 1.783 57.705 55.803 0.198 0.000 0.836 329 Q CB 0.250 29.110 28.738 0.203 0.000 0.896 329 Q HN 0.215 nan 8.270 nan 0.000 0.428 330 D N -1.540 118.971 120.400 0.186 0.000 2.339 330 D HA 0.132 4.772 4.640 0.000 0.000 0.217 330 D C 0.148 176.593 176.300 0.243 0.000 1.050 330 D CA 0.806 54.937 54.000 0.219 0.000 0.856 330 D CB 0.589 41.475 40.800 0.143 0.000 0.922 330 D HN 0.380 nan 8.370 nan 0.000 0.518 331 G N 1.122 110.041 108.800 0.199 0.000 2.326 331 G HA2 -0.132 3.828 3.960 0.000 0.000 0.286 331 G HA3 -0.132 3.828 3.960 0.000 0.000 0.286 331 G C 0.145 175.156 174.900 0.185 0.000 1.096 331 G CA 0.528 45.728 45.100 0.166 0.000 1.003 331 G HN 0.555 nan 8.290 nan 0.000 0.503 332 S N -1.743 114.082 115.700 0.208 0.000 2.643 332 S HA 0.866 5.336 4.470 0.000 0.000 0.270 332 S C -0.102 174.530 174.600 0.053 0.000 1.166 332 S CA -0.018 58.295 58.200 0.189 0.000 0.815 332 S CB 1.628 64.901 63.200 0.122 0.000 1.139 332 S HN 1.826 nan 8.310 nan 0.000 0.472 333 G N 0.240 108.891 108.800 -0.247 0.000 2.372 333 G HA2 0.611 4.571 3.960 0.000 0.000 0.323 333 G HA3 0.611 4.571 3.960 0.000 0.000 0.323 333 G C -1.274 173.086 174.900 -0.901 0.000 1.152 333 G CA -0.668 43.801 45.100 -1.051 0.000 0.906 333 G HN 0.676 nan 8.290 nan 0.000 0.460 334 W N 2.811 123.208 121.300 -1.506 0.000 3.057 334 W HA 0.284 4.944 4.660 -0.000 0.000 0.328 334 W C -1.277 174.680 176.519 -0.937 0.000 1.232 334 W CA -1.288 55.447 57.345 -1.017 0.000 1.187 334 W CB 1.254 30.579 29.460 -0.224 0.000 1.417 334 W HN 0.442 nan 8.180 nan 0.000 0.569 335 W N 5.169 125.976 121.300 -0.823 0.000 1.836 335 W HA 0.172 4.832 4.660 0.000 0.000 0.449 335 W C 0.038 176.579 176.519 0.037 0.000 0.787 335 W CA -0.155 56.989 57.345 -0.336 0.000 1.729 335 W CB -0.245 29.010 29.460 -0.342 0.000 1.802 335 W HN -0.113 nan 8.180 nan 0.000 0.257 336 M N 1.457 121.188 119.600 0.217 0.000 2.242 336 M HA 0.024 4.504 4.480 0.000 0.000 0.344 336 M C 0.986 177.402 176.300 0.192 0.000 1.140 336 M CA 0.352 55.830 55.300 0.297 0.000 1.160 336 M CB 0.980 33.704 32.600 0.207 0.000 1.491 336 M HN 0.235 nan 8.290 nan 0.000 0.459 337 N N 1.860 120.644 118.700 0.140 0.000 2.994 337 N HA 0.224 4.964 4.740 0.000 0.000 0.216 337 N C -0.575 174.981 175.510 0.077 0.000 1.166 337 N CA 0.519 53.608 53.050 0.064 0.000 1.155 337 N CB 0.760 39.215 38.487 -0.053 0.000 1.489 337 N HN 0.611 nan 8.380 nan 0.000 0.556 338 K N 0.039 120.442 120.400 0.005 0.000 3.335 338 K HA 0.340 4.660 4.320 0.000 0.000 0.179 338 K C -0.880 175.547 176.600 -0.288 0.000 1.179 338 K CA -0.177 55.999 56.287 -0.185 0.000 0.763 338 K CB -0.531 31.813 32.500 -0.261 0.000 1.022 338 K HN 0.307 nan 8.250 nan 0.000 0.560 339 c N -0.088 118.323 118.600 -0.314 0.000 2.374 339 c HA 0.344 4.914 4.570 0.000 0.000 0.412 339 c C 0.074 174.203 174.090 0.065 0.000 1.421 339 c CA 0.182 56.402 56.329 -0.182 0.000 2.484 339 c CB -0.156 42.177 42.510 -0.295 0.000 2.598 339 c HN 0.871 nan 8.230 nan 0.000 0.584 340 H N -2.604 116.506 119.070 0.066 0.000 3.068 340 H HA 0.644 5.200 4.556 0.000 0.000 0.342 340 H C -0.270 175.291 175.328 0.388 0.000 1.284 340 H CA 0.002 56.249 56.048 0.331 0.000 1.181 340 H CB 0.796 30.843 29.762 0.474 0.000 1.898 340 H HN -0.074 nan 8.280 nan 0.000 0.540 341 A N 1.810 125.078 122.820 0.748 0.000 2.167 341 A HA 0.562 4.882 4.320 0.000 0.000 0.208 341 A C 0.983 178.801 177.584 0.391 0.000 1.198 341 A CA 0.540 52.906 52.037 0.548 0.000 0.863 341 A CB -0.075 19.085 19.000 0.268 0.000 0.904 341 A HN 1.019 nan 8.150 nan 0.000 0.484 342 G N -1.117 108.006 108.800 0.539 0.000 2.590 342 G HA2 0.530 4.490 3.960 0.000 0.000 0.310 342 G HA3 0.530 4.490 3.960 0.000 0.000 0.310 342 G C -1.145 173.945 174.900 0.317 0.000 1.347 342 G CA -0.177 45.121 45.100 0.330 0.000 0.963 342 G HN 0.307 nan 8.290 nan 0.000 0.494 343 H N 3.782 122.734 119.070 -0.197 0.000 2.661 343 H HA 0.152 4.708 4.556 0.000 0.000 0.243 343 H C 0.079 174.897 175.328 -0.849 0.000 1.410 343 H CA -0.402 55.003 56.048 -1.071 0.000 1.509 343 H CB 0.734 29.856 29.762 -1.066 0.000 1.761 343 H HN 0.370 nan 8.280 nan 0.000 0.576 344 L N 1.163 121.707 121.223 -1.132 0.000 2.509 344 L HA 0.058 4.398 4.340 0.000 0.000 0.222 344 L C 0.997 177.525 176.870 -0.571 0.000 1.123 344 L CA 0.256 54.785 54.840 -0.519 0.000 0.856 344 L CB -0.063 41.953 42.059 -0.071 0.000 0.985 344 L HN 0.331 nan 8.230 nan 0.000 0.456 345 N N 0.608 118.826 118.700 -0.803 0.000 2.268 345 N HA 0.092 4.832 4.740 0.000 0.000 0.204 345 N C 0.851 175.986 175.510 -0.625 0.000 1.124 345 N CA 0.102 52.846 53.050 -0.509 0.000 0.838 345 N CB 0.343 38.841 38.487 0.018 0.000 0.994 345 N HN 0.163 nan 8.380 nan 0.000 0.489 346 G N -0.069 108.117 108.800 -1.024 0.000 2.667 346 G HA2 0.230 4.190 3.960 0.000 0.000 0.250 346 G HA3 0.230 4.190 3.960 0.000 0.000 0.250 346 G C 0.188 174.915 174.900 -0.288 0.000 1.212 346 G CA -0.387 44.257 45.100 -0.760 0.000 0.874 346 G HN 0.001 nan 8.290 nan 0.000 0.561 347 V N 0.295 120.126 119.914 -0.138 0.000 2.694 347 V HA -0.027 4.093 4.120 0.000 0.000 0.306 347 V C 0.000 175.910 176.094 -0.307 0.000 1.054 347 V CA 0.121 62.294 62.300 -0.213 0.000 1.161 347 V CB 0.495 32.130 31.823 -0.313 0.000 0.916 347 V HN 0.522 nan 8.190 nan 0.000 0.490 348 Y N 5.239 125.322 120.300 -0.362 0.000 2.404 348 Y HA 0.392 4.942 4.550 0.000 0.000 0.344 348 Y C -0.440 175.238 175.900 -0.370 0.000 0.995 348 Y CA -0.296 57.659 58.100 -0.242 0.000 1.201 348 Y CB 0.403 38.806 38.460 -0.095 0.000 1.151 348 Y HN 0.566 nan 8.280 nan 0.000 0.517 349 Y N 4.376 124.465 120.300 -0.351 0.000 2.331 349 Y HA 0.261 4.811 4.550 0.000 0.000 0.338 349 Y C 0.202 175.855 175.900 -0.412 0.000 0.976 349 Y CA -0.889 57.020 58.100 -0.318 0.000 1.137 349 Y CB 1.105 39.311 38.460 -0.423 0.000 1.172 349 Y HN 0.542 nan 8.280 nan 0.000 0.478 350 Q N 1.329 121.050 119.800 -0.132 0.000 2.392 350 Q HA 0.390 4.730 4.340 0.000 0.000 0.262 350 Q C 1.175 176.683 176.000 -0.820 0.000 1.003 350 Q CA 1.574 57.164 55.803 -0.354 0.000 0.888 350 Q CB 0.658 29.359 28.738 -0.061 0.000 1.260 350 Q HN 0.947 nan 8.270 nan 0.000 0.435 351 G N 1.619 109.372 108.800 -1.745 0.000 2.284 351 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 351 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 351 G C 0.844 174.843 174.900 -1.502 0.000 1.012 351 G CA 0.557 44.859 45.100 -1.331 0.000 0.618 351 G HN 1.767 nan 8.290 nan 0.000 0.521 352 G N -1.671 106.220 108.800 -1.514 0.000 2.490 352 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 352 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 352 G C 0.977 175.526 174.900 -0.585 0.000 1.151 352 G CA 1.323 45.738 45.100 -1.142 0.000 0.684 352 G HN 2.418 nan 8.290 nan 0.000 0.518 353 T N -0.332 114.042 114.554 -0.299 0.000 2.909 353 T HA 0.674 5.024 4.350 0.000 0.000 0.289 353 T C -0.435 174.284 174.700 0.031 0.000 1.005 353 T CA 0.374 62.461 62.100 -0.022 0.000 1.084 353 T CB 1.839 70.718 68.868 0.017 0.000 0.975 353 T HN 1.849 nan 8.240 nan 0.000 0.509 354 Y N -0.536 119.665 120.300 -0.164 0.000 2.521 354 Y HA 0.647 5.197 4.550 0.000 0.000 0.332 354 Y C -0.490 175.290 175.900 -0.200 0.000 1.121 354 Y CA -1.419 56.513 58.100 -0.280 0.000 1.037 354 Y CB 0.582 38.601 38.460 -0.735 0.000 1.330 354 Y HN 0.919 nan 8.280 nan 0.000 0.452 355 S N 2.223 117.698 115.700 -0.376 0.000 2.738 355 S HA 0.455 4.925 4.470 0.000 0.000 0.284 355 S C 0.599 174.764 174.600 -0.726 0.000 1.146 355 S CA -0.742 57.055 58.200 -0.672 0.000 0.997 355 S CB 1.568 64.504 63.200 -0.439 0.000 1.081 355 S HN 0.789 nan 8.310 nan 0.000 0.553 356 K N 0.468 120.301 120.400 -0.945 0.000 2.103 356 K HA -0.102 4.218 4.320 0.000 0.000 0.207 356 K C 2.326 178.810 176.600 -0.193 0.000 1.048 356 K CA 1.291 57.271 56.287 -0.512 0.000 0.930 356 K CB -0.817 31.433 32.500 -0.417 0.000 0.716 356 K HN 0.703 nan 8.250 nan 0.000 0.444 357 A N 1.412 124.106 122.820 -0.210 0.000 2.024 357 A HA -0.172 4.148 4.320 0.000 0.000 0.220 357 A C 2.179 179.751 177.584 -0.020 0.000 1.164 357 A CA 1.842 53.816 52.037 -0.103 0.000 0.643 357 A CB -0.460 18.471 19.000 -0.115 0.000 0.806 357 A HN 0.199 nan 8.150 nan 0.000 0.451 358 S N -0.456 115.251 115.700 0.011 0.000 2.423 358 S HA -0.035 4.435 4.470 0.000 0.000 0.231 358 S C 1.295 176.033 174.600 0.229 0.000 1.014 358 S CA 1.041 59.323 58.200 0.137 0.000 0.965 358 S CB -0.526 62.771 63.200 0.161 0.000 0.785 358 S HN 0.862 nan 8.310 nan 0.000 0.495 359 T N 0.691 115.379 114.554 0.223 0.000 2.913 359 T HA 0.335 4.685 4.350 0.000 0.000 0.287 359 T C -1.935 172.853 174.700 0.146 0.000 1.008 359 T CA -1.662 60.591 62.100 0.256 0.000 1.067 359 T CB 1.155 70.209 68.868 0.309 0.000 0.996 359 T HN -0.039 nan 8.240 nan 0.000 0.513 360 P HA 0.167 nan 4.420 nan 0.000 0.240 360 P C 0.205 177.542 177.300 0.063 0.000 1.190 360 P CA 0.370 63.520 63.100 0.083 0.000 0.781 360 P CB 0.067 31.814 31.700 0.077 0.000 0.931 361 N N -1.359 117.389 118.700 0.080 0.000 2.166 361 N HA 0.257 4.997 4.740 0.000 0.000 0.213 361 N C 1.148 176.559 175.510 -0.166 0.000 1.222 361 N CA 0.737 53.805 53.050 0.030 0.000 0.900 361 N CB 0.385 38.976 38.487 0.173 0.000 1.055 361 N HN 0.084 nan 8.380 nan 0.000 0.515 362 G N -0.378 108.361 108.800 -0.102 0.000 2.176 362 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 362 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 362 G C -0.655 174.145 174.900 -0.167 0.000 0.979 362 G CA -0.048 44.938 45.100 -0.191 0.000 0.641 362 G HN 0.269 nan 8.290 nan 0.000 0.530 363 Y N 1.817 122.217 120.300 0.166 0.000 2.387 363 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 363 Y C 0.467 176.479 175.900 0.187 0.000 1.067 363 Y CA -1.392 56.778 58.100 0.116 0.000 1.114 363 Y CB 0.940 39.404 38.460 0.006 0.000 1.208 363 Y HN 0.244 nan 8.280 nan 0.000 0.458 364 D N 0.793 121.269 120.400 0.126 0.000 2.451 364 D HA -0.066 4.574 4.640 0.000 0.000 0.254 364 D C 0.005 176.469 176.300 0.274 0.000 1.204 364 D CA 0.037 54.035 54.000 -0.004 0.000 0.896 364 D CB -0.023 40.405 40.800 -0.621 0.000 1.136 364 D HN 0.889 nan 8.370 nan 0.000 0.499 365 N N 0.905 119.892 118.700 0.477 0.000 2.184 365 N HA 0.162 4.902 4.740 0.000 0.000 0.234 365 N C 0.729 176.494 175.510 0.424 0.000 1.282 365 N CA -0.856 52.458 53.050 0.439 0.000 0.877 365 N CB 0.663 39.382 38.487 0.387 0.000 1.184 365 N HN 0.360 nan 8.380 nan 0.000 0.510 366 G N 0.847 109.866 108.800 0.365 0.000 2.621 366 G HA2 0.330 4.290 3.960 0.000 0.000 0.271 366 G HA3 0.330 4.290 3.960 0.000 0.000 0.271 366 G C 0.069 175.034 174.900 0.108 0.000 1.236 366 G CA -0.796 44.392 45.100 0.147 0.000 0.958 366 G HN 0.272 nan 8.290 nan 0.000 0.512 367 I N 1.326 121.892 120.570 -0.007 0.000 2.352 367 I HA 0.132 4.302 4.170 0.000 0.000 0.303 367 I C 0.429 176.615 176.117 0.115 0.000 1.194 367 I CA 0.325 61.589 61.300 -0.060 0.000 1.518 367 I CB -0.942 37.006 38.000 -0.086 0.000 1.489 367 I HN 0.259 nan 8.210 nan 0.000 0.702 368 I N 1.601 122.283 120.570 0.188 0.000 2.607 368 I HA 0.520 4.690 4.170 0.000 0.000 0.305 368 I C -0.968 175.408 176.117 0.432 0.000 0.995 368 I CA -0.608 60.887 61.300 0.326 0.000 1.148 368 I CB 2.430 40.628 38.000 0.331 0.000 1.323 368 I HN 0.507 nan 8.210 nan 0.000 0.461 369 W N 5.786 127.202 121.300 0.193 0.000 2.533 369 W HA 0.489 5.149 4.660 0.000 0.000 0.291 369 W C 0.199 176.767 176.519 0.082 0.000 1.013 369 W CA -0.650 56.787 57.345 0.153 0.000 1.436 369 W CB 2.152 31.692 29.460 0.134 0.000 1.291 369 W HN 0.900 nan 8.180 nan 0.000 0.396 370 A N 2.012 124.703 122.820 -0.215 0.000 2.076 370 A HA -0.237 4.083 4.320 0.000 0.000 0.220 370 A C 1.913 178.906 177.584 -0.985 0.000 1.160 370 A CA 2.582 54.337 52.037 -0.470 0.000 0.653 370 A CB -0.586 18.123 19.000 -0.485 0.000 0.801 370 A HN 0.562 nan 8.150 nan 0.000 0.455 371 T N -6.323 107.787 114.554 -0.741 0.000 3.113 371 T HA -0.050 4.300 4.350 0.000 0.000 0.256 371 T C 1.280 175.962 174.700 -0.030 0.000 1.131 371 T CA 0.966 62.762 62.100 -0.508 0.000 1.074 371 T CB -0.181 68.515 68.868 -0.288 0.000 0.944 371 T HN 0.607 nan 8.240 nan 0.000 0.516 372 W N 1.523 122.781 121.300 -0.070 0.000 3.033 372 W HA 0.448 5.108 4.660 0.000 0.000 0.250 372 W C 0.183 176.701 176.519 -0.002 0.000 1.105 372 W CA 0.078 57.455 57.345 0.053 0.000 1.655 372 W CB 0.736 30.323 29.460 0.211 0.000 1.001 372 W HN -0.147 nan 8.180 nan 0.000 0.653 373 K N -0.267 120.170 120.400 0.061 0.000 2.372 373 K HA 0.398 4.718 4.320 0.000 0.000 0.251 373 K C -0.077 176.541 176.600 0.030 0.000 1.055 373 K CA -0.523 55.713 56.287 -0.085 0.000 0.879 373 K CB 0.505 32.968 32.500 -0.062 0.000 1.384 373 K HN -0.279 nan 8.250 nan 0.000 0.465 374 T N 0.686 115.283 114.554 0.071 0.000 2.748 374 T HA 0.068 4.418 4.350 0.000 0.000 0.304 374 T C 1.399 176.173 174.700 0.123 0.000 1.041 374 T CA -0.414 61.763 62.100 0.128 0.000 1.033 374 T CB 0.410 69.380 68.868 0.171 0.000 0.995 374 T HN 0.630 nan 8.240 nan 0.000 0.536 375 R N -0.586 119.907 120.500 -0.012 0.000 2.285 375 R HA -0.047 4.293 4.340 0.000 0.000 0.213 375 R C 0.576 176.544 176.300 -0.554 0.000 1.068 375 R CA 1.093 57.029 56.100 -0.275 0.000 1.004 375 R CB -0.300 29.677 30.300 -0.539 0.000 0.873 375 R HN 0.758 nan 8.270 nan 0.000 0.467 376 W N -0.499 120.796 121.300 -0.008 0.000 3.223 376 W HA 0.263 4.923 4.660 0.000 0.000 0.389 376 W C -0.492 176.028 176.519 0.001 0.000 1.118 376 W CA -0.982 56.158 57.345 -0.341 0.000 1.902 376 W CB 0.270 29.497 29.460 -0.388 0.000 1.094 376 W HN -0.049 nan 8.180 nan 0.000 0.666 377 Y N 1.700 122.142 120.300 0.236 0.000 2.328 377 Y HA 0.436 4.986 4.550 0.000 0.000 0.333 377 Y C 0.055 176.164 175.900 0.349 0.000 0.958 377 Y CA -1.286 56.979 58.100 0.275 0.000 1.167 377 Y CB 1.168 39.728 38.460 0.168 0.000 1.151 377 Y HN -0.233 nan 8.280 nan 0.000 0.470 378 S N 7.657 123.388 115.700 0.053 0.000 2.429 378 S HA 0.483 4.953 4.470 0.000 0.000 0.302 378 S C -0.070 174.552 174.600 0.037 0.000 1.115 378 S CA -1.074 57.167 58.200 0.068 0.000 1.095 378 S CB 0.160 63.359 63.200 -0.002 0.000 0.987 378 S HN 0.660 nan 8.310 nan 0.000 0.474 379 M N 3.926 123.621 119.600 0.159 0.000 2.198 379 M HA 0.143 4.623 4.480 0.000 0.000 0.292 379 M C 1.453 177.736 176.300 -0.029 0.000 1.150 379 M CA 0.473 55.877 55.300 0.172 0.000 1.168 379 M CB -0.283 32.394 32.600 0.128 0.000 1.388 379 M HN 0.865 nan 8.290 nan 0.000 0.447 380 K N 0.439 120.583 120.400 -0.426 0.000 2.168 380 K HA 0.096 4.416 4.320 0.000 0.000 0.201 380 K C 0.003 176.427 176.600 -0.292 0.000 1.049 380 K CA 0.933 56.662 56.287 -0.929 0.000 0.974 380 K CB 0.637 32.194 32.500 -1.571 0.000 0.792 380 K HN 0.493 nan 8.250 nan 0.000 0.463 381 K N 0.361 120.632 120.400 -0.215 0.000 2.426 381 K HA 0.333 4.653 4.320 0.000 0.000 0.251 381 K C -1.462 175.054 176.600 -0.140 0.000 0.941 381 K CA -0.733 55.470 56.287 -0.140 0.000 0.808 381 K CB 2.436 34.833 32.500 -0.171 0.000 1.265 381 K HN -0.111 nan 8.250 nan 0.000 0.432 382 T N 0.320 114.783 114.554 -0.152 0.000 2.956 382 T HA 0.397 4.747 4.350 0.000 0.000 0.312 382 T C -1.353 173.208 174.700 -0.230 0.000 1.151 382 T CA -0.736 61.246 62.100 -0.198 0.000 1.024 382 T CB 1.934 70.699 68.868 -0.172 0.000 1.140 382 T HN 0.623 nan 8.240 nan 0.000 0.473 383 T N 2.139 116.525 114.554 -0.279 0.000 3.032 383 T HA 0.644 4.994 4.350 0.000 0.000 0.312 383 T C -1.519 172.951 174.700 -0.382 0.000 1.078 383 T CA -0.729 61.180 62.100 -0.317 0.000 1.028 383 T CB 0.760 69.457 68.868 -0.285 0.000 1.091 383 T HN 0.535 nan 8.240 nan 0.000 0.457 384 M N 5.589 124.892 119.600 -0.495 0.000 2.125 384 M HA 0.490 4.970 4.480 0.000 0.000 0.321 384 M C -0.382 175.401 176.300 -0.863 0.000 0.983 384 M CA -0.797 54.073 55.300 -0.717 0.000 0.934 384 M CB 1.839 33.876 32.600 -0.938 0.000 1.542 384 M HN 0.624 nan 8.290 nan 0.000 0.424 385 K N 3.908 124.031 120.400 -0.460 0.000 2.395 385 K HA 0.927 5.247 4.320 0.000 0.000 0.247 385 K C -1.236 175.487 176.600 0.206 0.000 0.973 385 K CA -0.904 55.327 56.287 -0.093 0.000 0.828 385 K CB 2.504 35.012 32.500 0.013 0.000 1.272 385 K HN 0.784 nan 8.250 nan 0.000 0.439 386 I N -1.037 119.782 120.570 0.415 0.000 2.689 386 I HA 0.679 4.849 4.170 0.000 0.000 0.299 386 I C -0.986 175.367 176.117 0.393 0.000 1.059 386 I CA -1.253 60.316 61.300 0.448 0.000 1.055 386 I CB 1.947 40.193 38.000 0.410 0.000 1.243 386 I HN 0.772 nan 8.210 nan 0.000 0.425 387 I N 4.233 124.919 120.570 0.192 0.000 2.827 387 I HA 0.538 4.708 4.170 0.000 0.000 0.298 387 I C -2.648 173.328 176.117 -0.235 0.000 1.235 387 I CA -2.274 58.892 61.300 -0.222 0.000 1.021 387 I CB 3.263 40.608 38.000 -1.092 0.000 1.259 387 I HN 0.407 nan 8.210 nan 0.000 0.427 388 P HA -0.031 nan 4.420 nan 0.000 0.265 388 P C 0.077 177.210 177.300 -0.280 0.000 1.187 388 P CA 0.316 63.037 63.100 -0.632 0.000 0.766 388 P CB 0.268 31.643 31.700 -0.541 0.000 0.820 389 F N 4.678 124.476 119.950 -0.254 0.000 2.126 389 F HA -0.229 4.298 4.527 0.000 0.000 0.299 389 F C 1.882 177.604 175.800 -0.131 0.000 1.096 389 F CA 1.832 59.752 58.000 -0.133 0.000 1.255 389 F CB -0.576 38.392 39.000 -0.053 0.000 0.997 389 F HN 0.372 nan 8.300 nan 0.000 0.479 390 N N 0.235 118.820 118.700 -0.192 0.000 2.651 390 N HA -0.234 4.506 4.740 0.000 0.000 0.193 390 N C 1.589 176.913 175.510 -0.310 0.000 1.149 390 N CA 0.730 53.631 53.050 -0.248 0.000 0.933 390 N CB -0.405 38.017 38.487 -0.109 0.000 0.974 390 N HN 0.277 nan 8.380 nan 0.000 0.448 391 R N 0.411 120.697 120.500 -0.356 0.000 2.290 391 R HA 0.341 4.681 4.340 0.000 0.000 0.197 391 R C 0.283 176.379 176.300 -0.340 0.000 0.913 391 R CA -0.045 55.852 56.100 -0.339 0.000 1.040 391 R CB 0.095 30.155 30.300 -0.401 0.000 0.992 391 R HN 0.187 nan 8.270 nan 0.000 0.500 392 L N 2.628 123.604 121.223 -0.412 0.000 2.315 392 L HA 0.162 4.502 4.340 0.000 0.000 0.283 392 L C -0.047 176.666 176.870 -0.262 0.000 1.089 392 L CA -0.021 54.631 54.840 -0.313 0.000 0.833 392 L CB 0.767 42.617 42.059 -0.347 0.000 1.170 392 L HN 0.417 nan 8.230 nan 0.000 0.442 393 T N 2.192 116.655 114.554 -0.151 0.000 3.506 393 T HA -0.242 4.108 4.350 0.000 0.000 0.407 393 T C 0.315 174.942 174.700 -0.122 0.000 0.766 393 T CA 0.436 62.469 62.100 -0.111 0.000 2.070 393 T CB -2.204 66.614 68.868 -0.084 0.000 1.712 393 T HN 0.588 nan 8.240 nan 0.000 0.692 394 I N 0.000 120.494 120.570 -0.127 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 394 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494