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 2hlo_1_F DATA FIRST_RESID 109 DATA SEQUENCE YLQEIYNSNN QKIVNLKEKV AQLEAQCQEP CKDTVQIHDI TGKDcQDIAN DATA SEQUENCE KGAKQSGLYF IKPLKANQQF LVYcEIDGSG NGWTVFQKRL DGSVDFKKNW DATA SEQUENCE IQYKEGFGHL SPTGTTEFWL GNEKIHLIST QSAIPYALRV ELEDWNGRTS DATA SEQUENCE TADYAMFKVG PEADKYRLTY AYFAGGDAGD AFDGFDFGDD PSDKFFTSHN DATA SEQUENCE GMQFSTWDND NDKFEGNcAE QDGSGWWMNK cHAGHLNGVY YQGGTYSKAS DATA SEQUENCE TPNGYDNGII WATWKTRWYS MKKTTMKIIP FNRLT 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 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y C 0.000 175.913 175.900 0.021 0.000 1.272 109 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 109 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 110 L N 1.164 122.525 121.223 0.230 0.000 1.970 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 110 L C 1.711 178.623 176.870 0.071 0.000 1.071 110 L CA 2.669 57.572 54.840 0.104 0.000 0.751 110 L CB -0.491 41.604 42.059 0.059 0.000 0.889 110 L HN 0.682 nan 8.230 nan 0.000 0.432 111 Q N -2.131 117.720 119.800 0.085 0.000 1.983 111 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 111 Q C 0.857 176.948 176.000 0.152 0.000 0.789 111 Q CA 0.061 55.906 55.803 0.069 0.000 1.007 111 Q CB 0.028 28.741 28.738 -0.041 0.000 1.229 111 Q HN 0.316 nan 8.270 nan 0.000 0.431 112 E N 1.046 121.346 120.200 0.167 0.000 2.086 112 E HA 0.192 4.542 4.350 -0.000 0.000 0.190 112 E C 1.785 178.472 176.600 0.144 0.000 0.975 112 E CA 0.947 57.447 56.400 0.168 0.000 0.813 112 E CB 0.147 29.984 29.700 0.228 0.000 0.768 112 E HN 0.305 nan 8.360 nan 0.000 0.457 113 I N 0.345 120.987 120.570 0.121 0.000 2.353 113 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 113 I C 2.199 178.370 176.117 0.091 0.000 1.119 113 I CA 0.937 62.275 61.300 0.063 0.000 1.417 113 I CB -0.170 37.833 38.000 0.005 0.000 1.078 113 I HN 0.155 nan 8.210 nan 0.000 0.421 114 Y N 2.147 122.453 120.300 0.009 0.000 2.193 114 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 114 Y C 2.001 177.906 175.900 0.008 0.000 1.166 114 Y CA 1.890 59.995 58.100 0.007 0.000 1.181 114 Y CB -0.814 37.653 38.460 0.012 0.000 0.976 114 Y HN 0.227 nan 8.280 nan 0.000 0.520 115 N N -0.836 117.960 118.700 0.160 0.000 2.142 115 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 115 N C 2.038 177.511 175.510 -0.061 0.000 1.023 115 N CA 1.125 54.201 53.050 0.043 0.000 0.852 115 N CB -0.326 38.240 38.487 0.131 0.000 0.998 115 N HN 0.323 nan 8.380 nan 0.000 0.424 116 S N 0.922 116.606 115.700 -0.027 0.000 2.383 116 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 116 S C 1.650 176.203 174.600 -0.078 0.000 1.026 116 S CA 1.044 59.221 58.200 -0.039 0.000 0.981 116 S CB -0.161 63.030 63.200 -0.016 0.000 0.818 116 S HN 0.252 nan 8.310 nan 0.000 0.472 117 N N 2.134 120.766 118.700 -0.113 0.000 2.120 117 N HA -0.024 4.715 4.740 -0.000 0.000 0.188 117 N C 1.395 176.804 175.510 -0.169 0.000 1.024 117 N CA 1.208 54.180 53.050 -0.131 0.000 0.852 117 N CB -0.955 37.450 38.487 -0.137 0.000 1.003 117 N HN 0.405 nan 8.380 nan 0.000 0.424 118 N N 0.301 118.839 118.700 -0.270 0.000 2.453 118 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 118 N C 1.511 176.942 175.510 -0.132 0.000 1.041 118 N CA 0.480 53.386 53.050 -0.239 0.000 0.900 118 N CB 0.045 38.326 38.487 -0.342 0.000 0.961 118 N HN 0.235 nan 8.380 nan 0.000 0.443 119 Q N 0.561 120.298 119.800 -0.105 0.000 2.134 119 Q HA 0.135 4.475 4.340 -0.000 0.000 0.195 119 Q C 1.461 177.430 176.000 -0.051 0.000 0.958 119 Q CA 1.336 57.102 55.803 -0.062 0.000 0.840 119 Q CB 0.187 28.898 28.738 -0.045 0.000 0.918 119 Q HN 0.168 nan 8.270 nan 0.000 0.467 120 K N -0.036 120.331 120.400 -0.055 0.000 2.057 120 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 120 K C 2.050 178.624 176.600 -0.042 0.000 1.049 120 K CA 1.511 57.772 56.287 -0.043 0.000 0.931 120 K CB -0.235 32.240 32.500 -0.043 0.000 0.714 120 K HN 0.232 nan 8.250 nan 0.000 0.440 121 I N 0.728 121.265 120.570 -0.055 0.000 2.163 121 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 121 I C 2.250 178.344 176.117 -0.039 0.000 1.085 121 I CA 1.093 62.364 61.300 -0.048 0.000 1.347 121 I CB -0.335 37.629 38.000 -0.061 0.000 1.044 121 I HN -0.047 nan 8.210 nan 0.000 0.408 122 V N 1.219 121.108 119.914 -0.042 0.000 2.282 122 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 122 V C 1.967 178.047 176.094 -0.024 0.000 1.057 122 V CA 2.490 64.771 62.300 -0.031 0.000 1.032 122 V CB -0.942 30.862 31.823 -0.031 0.000 0.645 122 V HN 0.504 nan 8.190 nan 0.000 0.447 123 N N -0.390 118.295 118.700 -0.025 0.000 2.244 123 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 123 N C 1.719 177.219 175.510 -0.018 0.000 1.016 123 N CA 0.943 53.981 53.050 -0.019 0.000 0.866 123 N CB -0.106 38.370 38.487 -0.019 0.000 0.980 123 N HN 0.343 nan 8.380 nan 0.000 0.430 124 L N 1.829 123.040 121.223 -0.021 0.000 2.109 124 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 124 L C 1.651 178.511 176.870 -0.016 0.000 1.086 124 L CA 1.669 56.498 54.840 -0.018 0.000 0.760 124 L CB -0.158 41.889 42.059 -0.021 0.000 0.910 124 L HN -0.070 nan 8.230 nan 0.000 0.437 125 K N -0.683 119.707 120.400 -0.017 0.000 2.362 125 K HA -0.148 4.172 4.320 -0.000 0.000 0.200 125 K C 1.838 178.432 176.600 -0.011 0.000 1.046 125 K CA 0.954 57.233 56.287 -0.014 0.000 0.952 125 K CB 0.075 32.566 32.500 -0.015 0.000 0.753 125 K HN 0.260 nan 8.250 nan 0.000 0.466 126 E N 0.949 121.142 120.200 -0.012 0.000 2.072 126 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 126 E C 1.500 178.095 176.600 -0.009 0.000 0.982 126 E CA 1.212 57.606 56.400 -0.010 0.000 0.803 126 E CB 0.172 29.866 29.700 -0.010 0.000 0.755 126 E HN 0.145 nan 8.360 nan 0.000 0.453 127 K N -0.129 120.265 120.400 -0.009 0.000 2.155 127 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 127 K C 1.981 178.576 176.600 -0.008 0.000 1.052 127 K CA 0.915 57.197 56.287 -0.008 0.000 0.948 127 K CB 0.013 32.507 32.500 -0.009 0.000 0.728 127 K HN -0.000 nan 8.250 nan 0.000 0.448 128 V N 1.511 121.420 119.914 -0.008 0.000 2.490 128 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 128 V C 2.290 178.380 176.094 -0.007 0.000 1.061 128 V CA 1.936 64.232 62.300 -0.008 0.000 1.064 128 V CB -0.575 31.244 31.823 -0.008 0.000 0.670 128 V HN 0.324 nan 8.190 nan 0.000 0.461 129 A N -0.626 122.190 122.820 -0.007 0.000 1.968 129 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 129 A C 2.182 179.763 177.584 -0.005 0.000 1.169 129 A CA 1.396 53.429 52.037 -0.006 0.000 0.638 129 A CB -0.291 18.705 19.000 -0.006 0.000 0.812 129 A HN 0.630 nan 8.150 nan 0.000 0.446 130 Q N -1.026 118.770 119.800 -0.006 0.000 2.137 130 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 130 Q C 2.027 178.024 176.000 -0.005 0.000 0.960 130 Q CA 1.132 56.931 55.803 -0.005 0.000 0.847 130 Q CB -0.310 28.425 28.738 -0.005 0.000 0.915 130 Q HN 0.568 nan 8.270 nan 0.000 0.448 131 L N 1.454 122.674 121.223 -0.005 0.000 2.017 131 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 131 L C 2.210 179.077 176.870 -0.005 0.000 1.073 131 L CA 1.902 56.739 54.840 -0.005 0.000 0.745 131 L CB -0.415 41.640 42.059 -0.005 0.000 0.894 131 L HN 0.181 nan 8.230 nan 0.000 0.432 132 E N -0.551 119.646 120.200 -0.005 0.000 2.085 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 132 E C 2.055 178.653 176.600 -0.004 0.000 0.994 132 E CA 1.211 57.609 56.400 -0.004 0.000 0.801 132 E CB -0.216 29.482 29.700 -0.004 0.000 0.743 132 E HN 0.646 nan 8.360 nan 0.000 0.453 133 A N 0.548 123.366 122.820 -0.004 0.000 2.070 133 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 133 A C 1.959 179.540 177.584 -0.004 0.000 1.159 133 A CA 1.043 53.078 52.037 -0.004 0.000 0.656 133 A CB -0.192 18.806 19.000 -0.004 0.000 0.800 133 A HN 0.237 nan 8.150 nan 0.000 0.453 134 Q N -1.244 118.553 119.800 -0.004 0.000 2.389 134 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 134 Q C 0.441 176.438 176.000 -0.004 0.000 0.944 134 Q CA 0.607 56.408 55.803 -0.004 0.000 0.908 134 Q CB -0.177 28.558 28.738 -0.004 0.000 1.002 134 Q HN 0.640 nan 8.270 nan 0.000 0.493 135 C N 1.745 121.043 119.300 -0.004 0.000 2.792 135 C HA 0.356 4.816 4.460 -0.000 0.000 0.306 135 C C 1.225 176.213 174.990 -0.003 0.000 1.462 135 C CA -0.577 58.438 59.018 -0.004 0.000 1.640 135 C CB -0.245 27.493 27.740 -0.003 0.000 2.434 135 C HN 0.300 nan 8.230 nan 0.000 0.538 136 Q N 0.001 119.799 119.800 -0.003 0.000 2.280 136 Q HA 0.181 4.521 4.340 -0.000 0.000 0.244 136 Q C 0.534 176.533 176.000 -0.003 0.000 0.847 136 Q CA 0.477 56.279 55.803 -0.003 0.000 0.945 136 Q CB 0.783 29.519 28.738 -0.003 0.000 1.115 136 Q HN 0.612 nan 8.270 nan 0.000 0.513 137 E N 2.227 122.425 120.200 -0.004 0.000 2.283 137 E HA 0.340 4.690 4.350 -0.000 0.000 0.267 137 E C -1.763 174.834 176.600 -0.004 0.000 1.045 137 E CA -1.500 54.898 56.400 -0.004 0.000 0.884 137 E CB 0.534 30.231 29.700 -0.005 0.000 1.106 137 E HN 0.091 nan 8.360 nan 0.000 0.408 138 P HA 0.270 nan 4.420 nan 0.000 0.279 138 P C -0.316 176.982 177.300 -0.005 0.000 1.276 138 P CA -0.480 62.618 63.100 -0.003 0.000 0.801 138 P CB 0.618 32.316 31.700 -0.002 0.000 1.127 139 C N 0.406 119.704 119.300 -0.004 0.000 2.676 139 C HA 0.153 4.613 4.460 -0.000 0.000 0.416 139 C C 1.087 176.073 174.990 -0.007 0.000 1.299 139 C CA -0.204 58.811 59.018 -0.005 0.000 2.048 139 C CB -0.871 26.866 27.740 -0.005 0.000 2.713 139 C HN 0.537 nan 8.230 nan 0.000 0.624 140 K N 1.949 122.344 120.400 -0.009 0.000 2.297 140 K HA 0.169 4.489 4.320 -0.000 0.000 0.286 140 K C -0.483 176.110 176.600 -0.012 0.000 1.053 140 K CA -0.086 56.194 56.287 -0.011 0.000 0.940 140 K CB 0.419 32.912 32.500 -0.012 0.000 1.019 140 K HN 0.707 nan 8.250 nan 0.000 0.475 141 D N 2.549 122.940 120.400 -0.014 0.000 2.198 141 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 141 D C 1.056 177.346 176.300 -0.017 0.000 1.079 141 D CA -0.379 53.613 54.000 -0.013 0.000 0.854 141 D CB 1.808 42.602 40.800 -0.011 0.000 1.148 141 D HN 0.675 nan 8.370 nan 0.000 0.456 142 T N 0.306 114.851 114.554 -0.015 0.000 2.777 142 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 142 T C 1.279 175.969 174.700 -0.017 0.000 1.040 142 T CA 0.892 62.983 62.100 -0.015 0.000 1.141 142 T CB -0.499 68.363 68.868 -0.010 0.000 0.868 142 T HN 0.268 nan 8.240 nan 0.000 0.444 143 V N 1.348 121.252 119.914 -0.016 0.000 2.508 143 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 143 V C -0.812 175.262 176.094 -0.034 0.000 1.041 143 V CA -0.779 61.511 62.300 -0.017 0.000 1.016 143 V CB 0.367 32.183 31.823 -0.012 0.000 0.984 143 V HN 0.560 nan 8.190 nan 0.000 0.478 144 Q N 5.021 124.789 119.800 -0.053 0.000 2.394 144 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 144 Q C -1.116 174.813 176.000 -0.118 0.000 1.089 144 Q CA -0.775 54.970 55.803 -0.096 0.000 0.812 144 Q CB 3.167 31.817 28.738 -0.148 0.000 1.353 144 Q HN 0.826 nan 8.270 nan 0.000 0.438 145 I N 2.634 123.129 120.570 -0.124 0.000 2.328 145 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 145 I C -0.355 175.663 176.117 -0.165 0.000 1.012 145 I CA -0.650 60.564 61.300 -0.144 0.000 1.195 145 I CB 0.510 38.438 38.000 -0.121 0.000 1.350 145 I HN 0.568 nan 8.210 nan 0.000 0.464 146 H N 4.175 123.011 119.070 -0.389 0.000 2.983 146 H HA -0.041 4.515 4.556 -0.000 0.000 0.361 146 H C 0.334 175.573 175.328 -0.149 0.000 1.145 146 H CA 0.612 56.446 56.048 -0.357 0.000 1.404 146 H CB 0.492 29.800 29.762 -0.757 0.000 1.356 146 H HN 0.473 nan 8.280 nan 0.000 0.612 147 D N 0.798 121.232 120.400 0.057 0.000 2.339 147 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 147 D C 0.292 176.680 176.300 0.146 0.000 1.050 147 D CA 0.272 54.328 54.000 0.093 0.000 0.856 147 D CB 0.189 41.019 40.800 0.049 0.000 0.922 147 D HN 0.351 nan 8.370 nan 0.000 0.518 148 I N 0.948 121.654 120.570 0.227 0.000 2.395 148 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 148 I C 0.409 176.676 176.117 0.250 0.000 1.023 148 I CA 0.157 61.595 61.300 0.230 0.000 1.350 148 I CB 1.291 39.450 38.000 0.264 0.000 1.409 148 I HN -0.280 nan 8.210 nan 0.000 0.507 149 T N 3.485 118.121 114.554 0.136 0.000 2.916 149 T HA 0.838 5.188 4.350 -0.000 0.000 0.292 149 T C -0.001 174.715 174.700 0.028 0.000 1.064 149 T CA -0.722 61.439 62.100 0.102 0.000 1.011 149 T CB 2.279 71.201 68.868 0.091 0.000 1.152 149 T HN 0.932 nan 8.240 nan 0.000 0.510 150 G N 0.175 108.973 108.800 -0.003 0.000 2.428 150 G HA2 0.377 4.337 3.960 -0.000 0.000 0.304 150 G HA3 0.377 4.337 3.960 -0.000 0.000 0.304 150 G C -0.173 174.700 174.900 -0.044 0.000 1.303 150 G CA -0.650 44.432 45.100 -0.030 0.000 0.825 150 G HN 0.402 nan 8.290 nan 0.000 0.484 151 K N -0.202 120.179 120.400 -0.032 0.000 2.103 151 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 151 K C 0.534 177.129 176.600 -0.009 0.000 1.052 151 K CA 2.042 58.320 56.287 -0.015 0.000 0.945 151 K CB -0.149 32.360 32.500 0.015 0.000 0.722 151 K HN 0.784 nan 8.250 nan 0.000 0.443 152 D N -3.452 116.942 120.400 -0.011 0.000 2.692 152 D HA 0.098 4.738 4.640 -0.000 0.000 0.303 152 D C 0.593 176.856 176.300 -0.061 0.000 1.278 152 D CA -0.667 53.337 54.000 0.007 0.000 0.852 152 D CB 0.134 41.012 40.800 0.129 0.000 1.375 152 D HN -0.189 nan 8.370 nan 0.000 0.453 153 c N -0.932 117.629 118.600 -0.065 0.000 2.413 153 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 153 c C 2.340 176.321 174.090 -0.182 0.000 1.265 153 c CA 1.357 57.588 56.329 -0.163 0.000 1.752 153 c CB -1.046 41.393 42.510 -0.118 0.000 1.998 153 c HN 0.681 nan 8.230 nan 0.000 0.489 154 Q N 1.206 120.921 119.800 -0.141 0.000 2.224 154 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 154 Q C 1.655 177.569 176.000 -0.143 0.000 0.970 154 Q CA 1.772 57.472 55.803 -0.172 0.000 0.865 154 Q CB -0.492 28.122 28.738 -0.206 0.000 0.922 154 Q HN 0.635 nan 8.270 nan 0.000 0.445 155 D N -0.619 119.712 120.400 -0.113 0.000 2.183 155 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 155 D C 1.596 177.832 176.300 -0.106 0.000 0.969 155 D CA 0.800 54.745 54.000 -0.091 0.000 0.842 155 D CB -0.011 40.753 40.800 -0.061 0.000 0.957 155 D HN 0.408 nan 8.370 nan 0.000 0.484 156 I N 0.153 120.631 120.570 -0.154 0.000 2.439 156 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 156 I C 2.347 178.349 176.117 -0.191 0.000 1.139 156 I CA 0.745 61.927 61.300 -0.197 0.000 1.438 156 I CB -0.100 37.673 38.000 -0.377 0.000 1.085 156 I HN -0.004 nan 8.210 nan 0.000 0.427 157 A N 0.961 123.665 122.820 -0.195 0.000 1.898 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 157 A C 1.918 179.440 177.584 -0.103 0.000 1.181 157 A CA 1.567 53.512 52.037 -0.153 0.000 0.620 157 A CB -0.553 18.357 19.000 -0.151 0.000 0.819 157 A HN 0.375 nan 8.150 nan 0.000 0.442 158 N N 0.087 118.726 118.700 -0.100 0.000 2.520 158 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 158 N C 1.044 176.520 175.510 -0.055 0.000 1.068 158 N CA 0.947 53.952 53.050 -0.076 0.000 0.911 158 N CB -0.166 38.275 38.487 -0.077 0.000 0.961 158 N HN 0.567 nan 8.380 nan 0.000 0.446 159 K N -0.722 119.645 120.400 -0.054 0.000 2.374 159 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 159 K C 0.743 177.334 176.600 -0.015 0.000 1.023 159 K CA 0.320 56.589 56.287 -0.030 0.000 1.103 159 K CB 0.729 33.216 32.500 -0.021 0.000 0.848 159 K HN 0.181 nan 8.250 nan 0.000 0.528 160 G N 0.936 109.722 108.800 -0.024 0.000 2.255 160 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.196 160 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.196 160 G C 0.219 175.122 174.900 0.005 0.000 0.998 160 G CA -0.240 44.857 45.100 -0.006 0.000 0.656 160 G HN 0.375 nan 8.290 nan 0.000 0.490 161 A N 0.390 123.204 122.820 -0.009 0.000 2.567 161 A HA 0.539 4.859 4.320 -0.000 0.000 0.240 161 A C 1.144 178.722 177.584 -0.010 0.000 1.053 161 A CA 1.462 53.504 52.037 0.009 0.000 0.755 161 A CB 0.160 19.094 19.000 -0.109 0.000 0.978 161 A HN 0.486 nan 8.150 nan 0.000 0.507 162 K N 0.490 120.907 120.400 0.029 0.000 2.412 162 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 162 K C 0.274 176.886 176.600 0.020 0.000 1.102 162 K CA 0.062 56.359 56.287 0.017 0.000 1.027 162 K CB 0.415 32.932 32.500 0.029 0.000 0.931 162 K HN 0.904 nan 8.250 nan 0.000 0.557 163 Q N 0.401 120.221 119.800 0.034 0.000 2.399 163 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 163 Q C -0.783 175.211 176.000 -0.009 0.000 1.098 163 Q CA -0.629 55.190 55.803 0.027 0.000 0.827 163 Q CB 1.570 30.351 28.738 0.072 0.000 1.386 163 Q HN -0.230 nan 8.270 nan 0.000 0.443 164 S N -0.312 115.382 115.700 -0.011 0.000 2.584 164 S HA 0.835 5.305 4.470 -0.000 0.000 0.273 164 S C 0.102 174.684 174.600 -0.029 0.000 1.311 164 S CA 0.432 58.592 58.200 -0.067 0.000 1.034 164 S CB 0.874 64.051 63.200 -0.039 0.000 0.939 164 S HN 0.941 nan 8.310 nan 0.000 0.513 165 G N 0.885 109.643 108.800 -0.071 0.000 2.336 165 G HA2 0.293 4.253 3.960 -0.000 0.000 0.286 165 G HA3 0.293 4.253 3.960 -0.000 0.000 0.286 165 G C -1.960 172.965 174.900 0.041 0.000 1.269 165 G CA -1.053 44.054 45.100 0.011 0.000 0.873 165 G HN 0.600 nan 8.290 nan 0.000 0.494 166 L N 0.480 121.672 121.223 -0.053 0.000 2.292 166 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 166 L C -0.843 175.845 176.870 -0.304 0.000 1.065 166 L CA -0.563 54.230 54.840 -0.078 0.000 0.806 166 L CB 0.898 42.888 42.059 -0.115 0.000 1.175 166 L HN 0.529 nan 8.230 nan 0.000 0.431 167 Y N 1.363 121.524 120.300 -0.231 0.000 2.615 167 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 167 Y C -0.582 175.123 175.900 -0.325 0.000 1.089 167 Y CA -0.910 57.061 58.100 -0.216 0.000 1.049 167 Y CB 1.717 40.098 38.460 -0.132 0.000 1.296 167 Y HN 0.230 nan 8.280 nan 0.000 0.470 168 F N 3.077 123.087 119.950 0.099 0.000 2.421 168 F HA 0.657 5.184 4.527 -0.000 0.000 0.337 168 F C 0.159 175.898 175.800 -0.101 0.000 1.105 168 F CA -0.774 57.207 58.000 -0.032 0.000 1.049 168 F CB 1.109 40.090 39.000 -0.032 0.000 1.139 168 F HN 0.275 nan 8.300 nan 0.000 0.479 169 I N 0.320 120.838 120.570 -0.086 0.000 2.892 169 I HA 0.636 4.806 4.170 -0.000 0.000 0.306 169 I C -1.315 174.571 176.117 -0.386 0.000 1.078 169 I CA -1.030 60.136 61.300 -0.222 0.000 1.032 169 I CB 2.429 40.265 38.000 -0.274 0.000 1.229 169 I HN 0.537 nan 8.210 nan 0.000 0.435 170 K N 4.612 124.874 120.400 -0.229 0.000 2.756 170 K HA 0.516 4.836 4.320 -0.000 0.000 0.218 170 K C -2.820 173.739 176.600 -0.068 0.000 1.057 170 K CA -1.420 54.768 56.287 -0.164 0.000 1.056 170 K CB 1.452 33.903 32.500 -0.081 0.000 1.235 170 K HN 0.390 nan 8.250 nan 0.000 0.547 171 P HA -0.017 nan 4.420 nan 0.000 0.268 171 P C 0.994 178.309 177.300 0.026 0.000 1.208 171 P CA -0.185 62.928 63.100 0.021 0.000 0.777 171 P CB 0.717 32.457 31.700 0.065 0.000 0.875 172 L N 2.064 123.299 121.223 0.020 0.000 1.997 172 L HA -0.292 4.048 4.340 -0.000 0.000 0.227 172 L C 1.975 178.858 176.870 0.022 0.000 1.087 172 L CA 2.213 57.063 54.840 0.017 0.000 0.797 172 L CB -0.982 41.086 42.059 0.016 0.000 0.902 172 L HN 0.524 nan 8.230 nan 0.000 0.441 173 K N 0.228 120.639 120.400 0.018 0.000 2.569 173 K HA 0.261 4.581 4.320 -0.000 0.000 0.193 173 K C 0.368 176.995 176.600 0.046 0.000 1.026 173 K CA 0.297 56.599 56.287 0.024 0.000 1.093 173 K CB -0.052 32.453 32.500 0.008 0.000 0.849 173 K HN 0.196 nan 8.250 nan 0.000 0.509 174 A N 2.225 125.085 122.820 0.067 0.000 2.328 174 A HA 0.176 4.496 4.320 -0.000 0.000 0.284 174 A C 0.158 177.793 177.584 0.085 0.000 1.160 174 A CA -0.907 51.197 52.037 0.111 0.000 0.818 174 A CB 0.252 19.372 19.000 0.199 0.000 1.087 174 A HN 0.551 nan 8.150 nan 0.000 0.504 175 N N 1.119 119.869 118.700 0.083 0.000 2.463 175 N HA 0.106 4.846 4.740 -0.000 0.000 0.181 175 N C 0.244 175.791 175.510 0.061 0.000 1.078 175 N CA 0.572 53.658 53.050 0.060 0.000 0.902 175 N CB 0.132 38.650 38.487 0.050 0.000 0.970 175 N HN 0.619 nan 8.380 nan 0.000 0.451 176 Q N 0.033 119.892 119.800 0.099 0.000 2.456 176 Q HA 0.292 4.632 4.340 -0.000 0.000 0.283 176 Q C -1.526 174.566 176.000 0.153 0.000 1.084 176 Q CA -0.894 54.968 55.803 0.098 0.000 0.801 176 Q CB 1.714 30.516 28.738 0.106 0.000 1.434 176 Q HN 0.388 nan 8.270 nan 0.000 0.419 177 Q N 1.196 121.041 119.800 0.076 0.000 2.212 177 Q HA 0.741 5.081 4.340 -0.000 0.000 0.238 177 Q C -0.888 175.227 176.000 0.192 0.000 0.955 177 Q CA -0.722 55.088 55.803 0.012 0.000 0.906 177 Q CB 1.300 29.979 28.738 -0.098 0.000 1.215 177 Q HN 0.499 nan 8.270 nan 0.000 0.478 178 F N -1.801 118.270 119.950 0.202 0.000 2.645 178 F HA 0.582 5.109 4.527 0.000 0.000 0.310 178 F C -1.672 174.312 175.800 0.306 0.000 1.102 178 F CA -1.665 56.483 58.000 0.246 0.000 0.952 178 F CB 0.856 39.919 39.000 0.104 0.000 1.326 178 F HN 0.481 nan 8.300 nan 0.000 0.456 179 L N 3.206 124.639 121.223 0.350 0.000 2.371 179 L HA 0.781 5.121 4.340 -0.000 0.000 0.272 179 L C -0.368 176.530 176.870 0.047 0.000 1.124 179 L CA -0.344 54.459 54.840 -0.063 0.000 0.816 179 L CB 1.390 43.305 42.059 -0.240 0.000 1.129 179 L HN 0.815 nan 8.230 nan 0.000 0.448 180 V N 2.047 121.945 119.914 -0.027 0.000 3.159 180 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 180 V C -1.542 174.590 176.094 0.064 0.000 1.190 180 V CA -1.006 61.326 62.300 0.054 0.000 1.037 180 V CB 1.555 33.449 31.823 0.118 0.000 1.060 180 V HN 0.670 nan 8.190 nan 0.000 0.437 181 Y N 1.758 122.048 120.300 -0.018 0.000 2.353 181 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 181 Y C -0.163 175.797 175.900 0.100 0.000 0.972 181 Y CA -0.849 57.268 58.100 0.029 0.000 1.157 181 Y CB 0.760 39.230 38.460 0.017 0.000 1.157 181 Y HN 0.932 nan 8.280 nan 0.000 0.495 182 c N 6.403 124.732 118.600 -0.452 0.000 2.285 182 c HA 0.284 4.854 4.570 -0.000 0.000 0.335 182 c C 0.128 173.851 174.090 -0.612 0.000 1.267 182 c CA -0.731 55.344 56.329 -0.423 0.000 1.762 182 c CB -0.131 42.122 42.510 -0.428 0.000 2.365 182 c HN 0.826 nan 8.230 nan 0.000 0.527 183 E N 3.470 123.477 120.200 -0.322 0.000 2.081 183 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 183 E C -0.954 175.646 176.600 -0.000 0.000 0.986 183 E CA -0.097 56.209 56.400 -0.157 0.000 0.796 183 E CB 0.475 30.194 29.700 0.031 0.000 1.085 183 E HN 0.626 nan 8.360 nan 0.000 0.398 184 I N 4.602 125.143 120.570 -0.048 0.000 2.433 184 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 184 I C -0.415 175.714 176.117 0.019 0.000 1.001 184 I CA -0.990 60.300 61.300 -0.016 0.000 1.119 184 I CB 1.547 39.494 38.000 -0.089 0.000 1.289 184 I HN 0.524 nan 8.210 nan 0.000 0.438 185 D N 4.039 124.468 120.400 0.048 0.000 2.392 185 D HA 0.278 4.918 4.640 -0.000 0.000 0.246 185 D C 1.062 177.374 176.300 0.019 0.000 1.013 185 D CA -0.807 53.218 54.000 0.040 0.000 0.993 185 D CB 1.385 42.226 40.800 0.068 0.000 1.219 185 D HN 0.543 nan 8.370 nan 0.000 0.538 186 G N -0.650 108.159 108.800 0.015 0.000 2.470 186 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 186 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 186 G C 1.283 176.183 174.900 0.000 0.000 1.121 186 G CA 1.155 46.258 45.100 0.005 0.000 0.766 186 G HN 0.587 nan 8.290 nan 0.000 0.553 187 S N -0.543 115.161 115.700 0.006 0.000 2.474 187 S HA 0.276 4.746 4.470 -0.000 0.000 0.235 187 S C 1.904 176.492 174.600 -0.020 0.000 0.997 187 S CA 1.212 59.411 58.200 -0.002 0.000 0.949 187 S CB -0.220 62.986 63.200 0.010 0.000 0.766 187 S HN 1.553 nan 8.310 nan 0.000 0.517 188 G N 0.701 109.487 108.800 -0.024 0.000 2.168 188 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.197 188 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.197 188 G C -0.363 174.492 174.900 -0.076 0.000 0.997 188 G CA -0.230 44.841 45.100 -0.049 0.000 0.658 188 G HN 0.493 nan 8.290 nan 0.000 0.513 189 N N 0.932 119.597 118.700 -0.057 0.000 2.455 189 N HA 0.559 5.299 4.740 -0.000 0.000 0.280 189 N C 0.260 175.707 175.510 -0.104 0.000 1.055 189 N CA 0.689 53.668 53.050 -0.119 0.000 0.961 189 N CB 1.621 40.069 38.487 -0.067 0.000 1.121 189 N HN 0.503 nan 8.380 nan 0.000 0.476 190 G N 1.458 110.124 108.800 -0.223 0.000 2.574 190 G HA2 0.453 4.413 3.960 -0.000 0.000 0.306 190 G HA3 0.453 4.413 3.960 -0.000 0.000 0.306 190 G C -1.251 173.531 174.900 -0.197 0.000 1.334 190 G CA -0.545 44.460 45.100 -0.158 0.000 0.954 190 G HN 0.413 nan 8.290 nan 0.000 0.500 191 W N 1.385 122.638 121.300 -0.078 0.000 2.469 191 W HA 0.489 5.149 4.660 -0.000 0.000 0.320 191 W C 0.282 176.793 176.519 -0.013 0.000 1.086 191 W CA -0.519 56.813 57.345 -0.021 0.000 1.211 191 W CB 1.932 31.386 29.460 -0.011 0.000 1.298 191 W HN 0.300 nan 8.180 nan 0.000 0.525 192 T N 3.271 117.999 114.554 0.289 0.000 2.762 192 T HA 0.324 4.674 4.350 -0.000 0.000 0.303 192 T C -0.117 174.774 174.700 0.319 0.000 0.977 192 T CA -0.540 61.705 62.100 0.241 0.000 0.961 192 T CB 0.145 69.147 68.868 0.223 0.000 0.944 192 T HN 0.081 nan 8.240 nan 0.000 0.481 193 V N 5.415 125.524 119.914 0.325 0.000 2.530 193 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 193 V C 0.632 176.947 176.094 0.370 0.000 1.048 193 V CA -0.212 62.273 62.300 0.309 0.000 0.997 193 V CB 0.257 32.347 31.823 0.445 0.000 0.987 193 V HN 0.962 nan 8.190 nan 0.000 0.477 194 F N 1.237 121.243 119.950 0.094 0.000 2.746 194 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 194 F C 0.236 175.856 175.800 -0.299 0.000 1.097 194 F CA -0.185 57.789 58.000 -0.044 0.000 1.195 194 F CB 0.376 39.278 39.000 -0.163 0.000 1.056 194 F HN 0.446 nan 8.300 nan 0.000 0.562 195 Q N 2.038 121.486 119.800 -0.586 0.000 2.320 195 Q HA 0.453 4.793 4.340 -0.000 0.000 0.272 195 Q C -2.042 173.638 176.000 -0.533 0.000 1.023 195 Q CA -0.407 55.144 55.803 -0.421 0.000 0.855 195 Q CB 2.754 31.510 28.738 0.030 0.000 1.367 195 Q HN 0.361 nan 8.270 nan 0.000 0.406 196 K N 2.366 122.452 120.400 -0.523 0.000 2.565 196 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 196 K C -1.654 174.853 176.600 -0.156 0.000 0.956 196 K CA -0.432 55.632 56.287 -0.371 0.000 0.809 196 K CB 1.166 33.378 32.500 -0.480 0.000 1.267 196 K HN 0.463 nan 8.250 nan 0.000 0.438 197 R N 3.911 124.343 120.500 -0.113 0.000 2.686 197 R HA 0.562 4.902 4.340 -0.000 0.000 0.286 197 R C -0.561 175.741 176.300 0.003 0.000 0.969 197 R CA -0.899 55.176 56.100 -0.042 0.000 0.898 197 R CB 1.167 31.430 30.300 -0.062 0.000 1.183 197 R HN 0.637 nan 8.270 nan 0.000 0.456 198 L N -1.441 119.795 121.223 0.022 0.000 4.269 198 L HA 0.375 4.715 4.340 -0.000 0.000 0.423 198 L C -0.907 175.917 176.870 -0.077 0.000 1.158 198 L CA -0.696 54.148 54.840 0.007 0.000 1.472 198 L CB 0.148 42.179 42.059 -0.048 0.000 1.521 198 L HN 0.651 nan 8.230 nan 0.000 0.603 199 D N -0.737 119.419 120.400 -0.406 0.000 2.194 199 D HA 0.064 4.704 4.640 -0.000 0.000 0.136 199 D C 0.235 175.963 176.300 -0.954 0.000 0.961 199 D CA 0.237 53.807 54.000 -0.716 0.000 1.080 199 D CB 0.161 40.814 40.800 -0.246 0.000 3.935 199 D HN 0.132 nan 8.370 nan 0.000 0.561 200 G N 1.589 109.475 108.800 -1.524 0.000 3.106 200 G HA2 0.095 4.055 3.960 -0.000 0.000 0.230 200 G HA3 0.095 4.055 3.960 -0.000 0.000 0.230 200 G C 1.117 175.879 174.900 -0.230 0.000 0.949 200 G CA 0.580 45.286 45.100 -0.658 0.000 1.827 200 G HN 0.615 nan 8.290 nan 0.000 0.573 201 S N -1.478 114.121 115.700 -0.170 0.000 2.501 201 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 201 S C 0.610 175.235 174.600 0.042 0.000 0.997 201 S CA -0.057 58.113 58.200 -0.050 0.000 0.919 201 S CB 0.549 63.722 63.200 -0.045 0.000 0.778 201 S HN 0.059 nan 8.310 nan 0.000 0.523 202 V N 2.390 122.376 119.914 0.121 0.000 2.555 202 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 202 V C -0.826 175.427 176.094 0.264 0.000 1.038 202 V CA -1.008 61.416 62.300 0.206 0.000 0.887 202 V CB 1.769 33.776 31.823 0.307 0.000 0.991 202 V HN 0.237 nan 8.190 nan 0.000 0.434 203 D N 2.285 122.762 120.400 0.129 0.000 2.312 203 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 203 D C 0.051 176.375 176.300 0.040 0.000 1.150 203 D CA -0.005 54.056 54.000 0.102 0.000 0.870 203 D CB 1.075 41.870 40.800 -0.008 0.000 1.153 203 D HN 0.359 nan 8.370 nan 0.000 0.457 204 F N 1.931 121.897 119.950 0.027 0.000 2.727 204 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 204 F C 1.514 177.358 175.800 0.074 0.000 1.097 204 F CA -0.146 57.904 58.000 0.083 0.000 1.330 204 F CB 0.151 39.278 39.000 0.211 0.000 1.084 204 F HN 0.228 nan 8.300 nan 0.000 0.578 205 K N 2.292 122.768 120.400 0.127 0.000 2.111 205 K HA 0.111 4.431 4.320 -0.000 0.000 0.249 205 K C -0.304 176.344 176.600 0.080 0.000 1.157 205 K CA 0.050 56.426 56.287 0.149 0.000 1.048 205 K CB -0.176 32.373 32.500 0.081 0.000 1.498 205 K HN -0.109 nan 8.250 nan 0.000 0.344 206 K N 1.713 122.194 120.400 0.136 0.000 2.352 206 K HA 0.241 4.561 4.320 -0.000 0.000 0.240 206 K C -0.183 176.626 176.600 0.348 0.000 1.017 206 K CA -0.966 55.330 56.287 0.015 0.000 0.851 206 K CB 1.203 33.321 32.500 -0.636 0.000 1.261 206 K HN 0.604 nan 8.250 nan 0.000 0.451 207 N N -1.258 117.590 118.700 0.246 0.000 2.448 207 N HA 0.078 4.818 4.740 -0.000 0.000 0.274 207 N C 1.030 176.670 175.510 0.216 0.000 1.239 207 N CA -0.684 52.444 53.050 0.130 0.000 0.982 207 N CB 0.361 38.867 38.487 0.032 0.000 1.199 207 N HN 0.694 nan 8.380 nan 0.000 0.576 208 W N 0.556 121.824 121.300 -0.053 0.000 2.301 208 W HA -0.235 4.425 4.660 0.000 0.000 0.325 208 W C 1.340 177.927 176.519 0.114 0.000 1.250 208 W CA 1.523 58.902 57.345 0.056 0.000 1.261 208 W CB -0.337 29.105 29.460 -0.030 0.000 1.157 208 W HN 0.514 nan 8.180 nan 0.000 0.473 209 I N 0.794 121.476 120.570 0.187 0.000 2.335 209 I HA -0.374 3.796 4.170 -0.000 0.000 0.251 209 I C 2.524 178.653 176.117 0.020 0.000 1.129 209 I CA 1.571 62.918 61.300 0.078 0.000 1.402 209 I CB -0.578 37.494 38.000 0.119 0.000 1.069 209 I HN 0.188 nan 8.210 nan 0.000 0.424 210 Q N -0.531 119.293 119.800 0.040 0.000 2.096 210 Q HA -0.155 4.185 4.340 -0.000 0.000 0.197 210 Q C 1.990 178.061 176.000 0.119 0.000 0.964 210 Q CA 1.338 57.158 55.803 0.028 0.000 0.838 210 Q CB -0.138 28.532 28.738 -0.114 0.000 0.906 210 Q HN 0.510 nan 8.270 nan 0.000 0.444 211 Y N 1.025 121.357 120.300 0.054 0.000 2.509 211 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 211 Y C 2.309 178.128 175.900 -0.134 0.000 1.133 211 Y CA 0.933 59.057 58.100 0.041 0.000 1.283 211 Y CB 0.272 38.666 38.460 -0.110 0.000 1.001 211 Y HN 0.004 nan 8.280 nan 0.000 0.555 212 K N 0.061 120.368 120.400 -0.155 0.000 2.099 212 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 212 K C 1.469 177.959 176.600 -0.183 0.000 1.047 212 K CA 1.155 57.245 56.287 -0.329 0.000 0.963 212 K CB 0.194 32.507 32.500 -0.311 0.000 0.759 212 K HN 0.102 nan 8.250 nan 0.000 0.451 213 E N 0.253 120.409 120.200 -0.072 0.000 2.318 213 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 213 E C 0.589 177.161 176.600 -0.046 0.000 0.998 213 E CA 0.761 57.126 56.400 -0.059 0.000 0.859 213 E CB 0.557 30.248 29.700 -0.016 0.000 0.812 213 E HN 0.515 nan 8.360 nan 0.000 0.492 214 G N 1.302 110.130 108.800 0.046 0.000 2.675 214 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 214 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 214 G C -0.614 174.356 174.900 0.117 0.000 1.215 214 G CA -0.457 44.664 45.100 0.036 0.000 0.777 214 G HN 0.165 nan 8.290 nan 0.000 0.638 215 F N -1.013 118.927 119.950 -0.016 0.000 2.741 215 F HA 0.927 5.454 4.527 -0.000 0.000 0.313 215 F C 0.717 176.472 175.800 -0.074 0.000 1.153 215 F CA -0.089 57.841 58.000 -0.117 0.000 0.931 215 F CB 1.104 39.970 39.000 -0.222 0.000 1.335 215 F HN 2.540 nan 8.300 nan 0.000 0.460 216 G N 0.876 109.731 108.800 0.092 0.000 2.582 216 G HA2 0.220 4.180 3.960 -0.000 0.000 0.222 216 G HA3 0.220 4.180 3.960 -0.000 0.000 0.222 216 G C -2.006 172.788 174.900 -0.176 0.000 1.311 216 G CA -0.461 44.691 45.100 0.086 0.000 0.915 216 G HN 1.307 nan 8.290 nan 0.000 0.528 217 H N -1.361 117.764 119.070 0.091 0.000 2.747 217 H HA 0.713 5.269 4.556 -0.000 0.000 0.371 217 H C -0.009 175.242 175.328 -0.130 0.000 1.161 217 H CA -0.730 55.310 56.048 -0.014 0.000 1.167 217 H CB 1.592 31.355 29.762 0.003 0.000 1.732 217 H HN 0.525 nan 8.280 nan 0.000 0.544 218 L N 2.284 123.439 121.223 -0.115 0.000 2.272 218 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 218 L C -0.088 176.717 176.870 -0.108 0.000 1.032 218 L CA -0.622 54.050 54.840 -0.281 0.000 0.810 218 L CB 0.992 42.856 42.059 -0.326 0.000 1.205 218 L HN 0.668 nan 8.230 nan 0.000 0.422 219 S N 1.944 117.578 115.700 -0.110 0.000 2.578 219 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 219 S C -2.276 172.329 174.600 0.007 0.000 1.091 219 S CA -1.447 56.725 58.200 -0.047 0.000 1.032 219 S CB 2.113 65.284 63.200 -0.048 0.000 1.064 219 S HN 0.317 nan 8.310 nan 0.000 0.508 220 P HA 0.056 nan 4.420 nan 0.000 0.225 220 P C 1.187 178.602 177.300 0.191 0.000 1.156 220 P CA 0.844 64.032 63.100 0.146 0.000 0.787 220 P CB -0.158 31.596 31.700 0.090 0.000 0.802 221 T N -5.443 109.165 114.554 0.089 0.000 3.107 221 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 221 T C 1.431 176.136 174.700 0.008 0.000 1.096 221 T CA 0.302 62.445 62.100 0.072 0.000 1.012 221 T CB -0.922 67.963 68.868 0.028 0.000 0.977 221 T HN 0.180 nan 8.240 nan 0.000 0.527 222 G N 2.204 110.902 108.800 -0.170 0.000 2.273 222 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 222 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 222 G C 0.510 175.293 174.900 -0.195 0.000 1.047 222 G CA 0.554 45.375 45.100 -0.465 0.000 0.869 222 G HN 1.033 nan 8.290 nan 0.000 0.502 223 T N -3.104 111.384 114.554 -0.110 0.000 3.215 223 T HA 0.547 4.897 4.350 -0.000 0.000 0.271 223 T C 0.473 175.157 174.700 -0.027 0.000 1.012 223 T CA 0.677 62.743 62.100 -0.057 0.000 0.899 223 T CB 1.260 70.106 68.868 -0.037 0.000 1.089 223 T HN 0.904 nan 8.240 nan 0.000 0.552 224 T N 0.958 115.515 114.554 0.004 0.000 2.893 224 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 224 T C -1.178 173.637 174.700 0.191 0.000 1.028 224 T CA -0.637 61.511 62.100 0.080 0.000 0.995 224 T CB 1.782 70.704 68.868 0.089 0.000 1.051 224 T HN 0.310 nan 8.240 nan 0.000 0.470 225 E N 2.646 122.962 120.200 0.195 0.000 2.331 225 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 225 E C -0.657 176.179 176.600 0.393 0.000 1.036 225 E CA -0.381 56.163 56.400 0.240 0.000 0.864 225 E CB 0.924 30.776 29.700 0.254 0.000 1.035 225 E HN 0.561 nan 8.360 nan 0.000 0.408 226 F N -0.644 119.419 119.950 0.188 0.000 2.926 226 F HA 0.534 5.061 4.527 0.000 0.000 0.321 226 F C -2.118 173.707 175.800 0.041 0.000 1.168 226 F CA -1.232 56.784 58.000 0.027 0.000 0.890 226 F CB 1.353 40.337 39.000 -0.027 0.000 1.357 226 F HN 0.529 nan 8.300 nan 0.000 0.468 227 W N 4.220 125.364 121.300 -0.260 0.000 2.835 227 W HA 0.544 5.204 4.660 -0.000 0.000 0.326 227 W C -2.123 174.327 176.519 -0.114 0.000 1.024 227 W CA -0.975 56.156 57.345 -0.356 0.000 1.267 227 W CB 1.706 30.555 29.460 -1.019 0.000 1.267 227 W HN 0.814 nan 8.180 nan 0.000 0.412 228 L N 5.427 126.506 121.223 -0.239 0.000 2.453 228 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 228 L C 1.182 177.629 176.870 -0.705 0.000 1.182 228 L CA 1.105 55.794 54.840 -0.251 0.000 0.858 228 L CB 0.589 42.617 42.059 -0.051 0.000 1.120 228 L HN 0.508 nan 8.230 nan 0.000 0.474 229 G N 3.385 111.934 108.800 -0.418 0.000 2.690 229 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.239 229 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.239 229 G C 0.679 175.291 174.900 -0.480 0.000 1.233 229 G CA 0.108 45.007 45.100 -0.335 0.000 0.847 229 G HN 0.941 nan 8.290 nan 0.000 0.588 230 N N -0.575 117.838 118.700 -0.478 0.000 2.223 230 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 230 N C 1.969 176.999 175.510 -0.800 0.000 1.016 230 N CA 1.116 53.652 53.050 -0.856 0.000 0.863 230 N CB 0.060 37.564 38.487 -1.637 0.000 0.983 230 N HN 0.610 nan 8.380 nan 0.000 0.429 231 E N 1.560 121.415 120.200 -0.575 0.000 2.106 231 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 231 E C 1.465 177.972 176.600 -0.154 0.000 0.984 231 E CA 1.382 57.697 56.400 -0.142 0.000 0.806 231 E CB 0.160 29.825 29.700 -0.058 0.000 0.750 231 E HN 0.218 nan 8.360 nan 0.000 0.458 232 K N -0.188 119.995 120.400 -0.363 0.000 2.025 232 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 232 K C 2.219 178.671 176.600 -0.247 0.000 1.049 232 K CA 1.443 57.449 56.287 -0.469 0.000 0.933 232 K CB -0.207 31.831 32.500 -0.769 0.000 0.714 232 K HN 0.173 nan 8.250 nan 0.000 0.438 233 I N 0.506 120.891 120.570 -0.308 0.000 2.208 233 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 233 I C 2.567 178.581 176.117 -0.172 0.000 1.097 233 I CA 1.514 62.632 61.300 -0.305 0.000 1.363 233 I CB -0.421 37.256 38.000 -0.539 0.000 1.051 233 I HN 0.275 nan 8.210 nan 0.000 0.413 234 H N 1.462 120.424 119.070 -0.180 0.000 2.321 234 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 234 H C 2.099 177.387 175.328 -0.066 0.000 1.087 234 H CA 1.757 57.758 56.048 -0.079 0.000 1.319 234 H CB -0.261 29.540 29.762 0.065 0.000 1.379 234 H HN 0.193 nan 8.280 nan 0.000 0.501 235 L N -0.266 120.809 121.223 -0.246 0.000 2.083 235 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 235 L C 2.501 179.272 176.870 -0.164 0.000 1.083 235 L CA 1.231 55.934 54.840 -0.228 0.000 0.752 235 L CB -0.323 41.730 42.059 -0.009 0.000 0.899 235 L HN 0.359 nan 8.230 nan 0.000 0.433 236 I N -0.545 119.950 120.570 -0.126 0.000 2.233 236 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 236 I C 2.697 178.540 176.117 -0.457 0.000 1.093 236 I CA 1.513 62.708 61.300 -0.174 0.000 1.380 236 I CB -0.282 37.654 38.000 -0.107 0.000 1.067 236 I HN 0.308 nan 8.210 nan 0.000 0.413 237 S N -0.565 114.873 115.700 -0.437 0.000 2.489 237 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 237 S C 1.572 176.013 174.600 -0.265 0.000 0.995 237 S CA 1.052 58.960 58.200 -0.487 0.000 0.934 237 S CB -0.566 62.474 63.200 -0.267 0.000 0.771 237 S HN 0.553 nan 8.310 nan 0.000 0.522 238 T N -0.906 113.499 114.554 -0.248 0.000 3.200 238 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 238 T C 1.408 176.041 174.700 -0.112 0.000 1.009 238 T CA -0.059 61.947 62.100 -0.156 0.000 0.907 238 T CB 0.009 68.761 68.868 -0.194 0.000 1.120 238 T HN 0.580 nan 8.240 nan 0.000 0.534 239 Q N 1.758 121.507 119.800 -0.085 0.000 2.170 239 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 239 Q C 1.255 177.266 176.000 0.018 0.000 0.976 239 Q CA 1.319 57.106 55.803 -0.027 0.000 0.858 239 Q CB -0.370 28.372 28.738 0.008 0.000 0.907 239 Q HN 0.648 nan 8.270 nan 0.000 0.433 240 S N -1.632 114.102 115.700 0.057 0.000 2.880 240 S HA 0.716 5.186 4.470 -0.000 0.000 0.308 240 S C 0.400 175.040 174.600 0.067 0.000 1.195 240 S CA -0.484 57.750 58.200 0.057 0.000 0.866 240 S CB 0.873 64.111 63.200 0.063 0.000 1.254 240 S HN 0.134 nan 8.310 nan 0.000 0.571 241 A N -0.040 122.814 122.820 0.057 0.000 2.081 241 A HA 0.427 4.747 4.320 -0.000 0.000 0.214 241 A C 0.856 178.484 177.584 0.074 0.000 1.158 241 A CA -0.052 52.020 52.037 0.058 0.000 0.724 241 A CB -0.935 18.090 19.000 0.042 0.000 0.826 241 A HN 0.709 nan 8.150 nan 0.000 0.463 242 I N 3.057 123.668 120.570 0.068 0.000 2.752 242 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 242 I C -1.911 174.261 176.117 0.093 0.000 1.180 242 I CA -1.078 60.250 61.300 0.046 0.000 1.404 242 I CB 0.227 38.223 38.000 -0.007 0.000 1.389 242 I HN 0.208 nan 8.210 nan 0.000 0.549 243 P HA 0.111 nan 4.420 nan 0.000 0.275 243 P C -1.253 176.128 177.300 0.135 0.000 1.228 243 P CA 0.101 63.296 63.100 0.159 0.000 0.786 243 P CB 0.723 32.509 31.700 0.142 0.000 0.927 244 Y N 0.438 120.800 120.300 0.103 0.000 2.534 244 Y HA 0.593 5.143 4.550 -0.000 0.000 0.329 244 Y C 0.591 176.569 175.900 0.130 0.000 1.154 244 Y CA -0.510 57.673 58.100 0.137 0.000 1.192 244 Y CB 1.761 40.326 38.460 0.176 0.000 1.275 244 Y HN 0.465 nan 8.280 nan 0.000 0.491 245 A N 1.847 124.852 122.820 0.308 0.000 2.386 245 A HA 0.690 5.010 4.320 -0.000 0.000 0.311 245 A C -2.029 175.715 177.584 0.267 0.000 1.068 245 A CA -0.657 51.513 52.037 0.221 0.000 0.743 245 A CB 1.180 20.347 19.000 0.278 0.000 1.258 245 A HN 0.648 nan 8.150 nan 0.000 0.429 246 L N 1.753 123.086 121.223 0.183 0.000 2.307 246 L HA 0.802 5.142 4.340 -0.000 0.000 0.284 246 L C -0.003 176.960 176.870 0.155 0.000 1.023 246 L CA -0.272 54.590 54.840 0.037 0.000 0.810 246 L CB 1.302 43.115 42.059 -0.411 0.000 1.231 246 L HN 0.774 nan 8.230 nan 0.000 0.423 247 R N 4.019 124.591 120.500 0.119 0.000 2.534 247 R HA 0.763 5.103 4.340 -0.000 0.000 0.301 247 R C -1.950 174.254 176.300 -0.159 0.000 0.961 247 R CA -0.694 55.402 56.100 -0.007 0.000 0.871 247 R CB 1.870 32.097 30.300 -0.122 0.000 1.170 247 R HN 0.575 nan 8.270 nan 0.000 0.446 248 V N 4.158 123.949 119.914 -0.205 0.000 2.384 248 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 248 V C -0.491 175.344 176.094 -0.432 0.000 1.020 248 V CA -0.579 61.511 62.300 -0.350 0.000 0.850 248 V CB 1.622 33.134 31.823 -0.518 0.000 0.987 248 V HN 0.825 nan 8.190 nan 0.000 0.436 249 E N 5.352 125.310 120.200 -0.404 0.000 2.171 249 E HA 0.701 5.051 4.350 -0.000 0.000 0.271 249 E C -1.361 175.021 176.600 -0.365 0.000 0.916 249 E CA -0.608 55.560 56.400 -0.386 0.000 0.774 249 E CB 2.516 32.019 29.700 -0.329 0.000 1.128 249 E HN 0.483 nan 8.360 nan 0.000 0.403 250 L N 1.767 122.762 121.223 -0.379 0.000 2.388 250 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 250 L C -0.438 176.370 176.870 -0.103 0.000 0.998 250 L CA -0.763 53.933 54.840 -0.240 0.000 0.817 250 L CB 2.273 44.188 42.059 -0.240 0.000 1.338 250 L HN 0.512 nan 8.230 nan 0.000 0.414 251 E N 1.325 121.529 120.200 0.006 0.000 2.256 251 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 251 E C -1.616 175.025 176.600 0.068 0.000 0.877 251 E CA -0.673 55.754 56.400 0.044 0.000 0.757 251 E CB 2.065 31.712 29.700 -0.088 0.000 1.183 251 E HN 0.675 nan 8.360 nan 0.000 0.418 252 D N 1.968 122.471 120.400 0.171 0.000 2.511 252 D HA 0.067 4.707 4.640 -0.000 0.000 0.276 252 D C 0.146 176.419 176.300 -0.045 0.000 1.220 252 D CA -0.411 53.697 54.000 0.181 0.000 1.077 252 D CB 0.166 41.090 40.800 0.206 0.000 1.126 252 D HN 0.522 nan 8.370 nan 0.000 0.583 253 W N -1.190 120.215 121.300 0.175 0.000 3.447 253 W HA 0.287 4.947 4.660 -0.000 0.000 0.348 253 W C 0.060 176.630 176.519 0.086 0.000 1.220 253 W CA -0.321 57.083 57.345 0.097 0.000 1.809 253 W CB -0.632 28.864 29.460 0.060 0.000 1.040 253 W HN 0.250 nan 8.180 nan 0.000 0.735 254 N N -0.709 118.101 118.700 0.183 0.000 2.466 254 N HA 0.239 4.979 4.740 -0.000 0.000 0.272 254 N C 1.205 176.760 175.510 0.076 0.000 1.455 254 N CA 0.516 53.641 53.050 0.124 0.000 0.875 254 N CB 1.089 39.641 38.487 0.108 0.000 1.372 254 N HN 0.025 nan 8.380 nan 0.000 0.492 255 G N 0.680 109.509 108.800 0.047 0.000 2.270 255 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.268 255 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.268 255 G C 0.352 175.283 174.900 0.052 0.000 0.982 255 G CA 0.184 45.301 45.100 0.029 0.000 0.628 255 G HN 0.351 nan 8.290 nan 0.000 0.544 256 R N 1.504 122.064 120.500 0.100 0.000 2.491 256 R HA 0.479 4.819 4.340 -0.000 0.000 0.283 256 R C 0.681 177.115 176.300 0.222 0.000 1.072 256 R CA 0.898 57.097 56.100 0.166 0.000 1.048 256 R CB 0.491 30.925 30.300 0.223 0.000 0.983 256 R HN 0.427 nan 8.270 nan 0.000 0.450 257 T N -1.119 113.504 114.554 0.114 0.000 2.908 257 T HA 0.643 4.993 4.350 -0.000 0.000 0.290 257 T C -0.260 174.308 174.700 -0.220 0.000 1.034 257 T CA -0.902 61.180 62.100 -0.031 0.000 1.010 257 T CB 1.915 70.728 68.868 -0.091 0.000 1.068 257 T HN 0.578 nan 8.240 nan 0.000 0.481 258 S N 0.269 115.648 115.700 -0.535 0.000 2.651 258 S HA 0.912 5.382 4.470 -0.000 0.000 0.279 258 S C -0.585 173.656 174.600 -0.598 0.000 1.148 258 S CA -0.621 57.126 58.200 -0.756 0.000 0.837 258 S CB 1.644 63.815 63.200 -1.715 0.000 1.138 258 S HN 1.477 nan 8.310 nan 0.000 0.478 259 T N -2.321 111.943 114.554 -0.485 0.000 2.864 259 T HA 0.888 5.238 4.350 -0.000 0.000 0.299 259 T C -0.895 173.647 174.700 -0.264 0.000 1.166 259 T CA -0.612 61.263 62.100 -0.376 0.000 1.007 259 T CB 1.309 70.015 68.868 -0.269 0.000 1.219 259 T HN 1.943 nan 8.240 nan 0.000 0.506 260 A N 1.382 124.088 122.820 -0.190 0.000 2.459 260 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 260 A C -1.786 175.809 177.584 0.019 0.000 1.039 260 A CA -0.778 51.287 52.037 0.047 0.000 0.698 260 A CB 1.496 20.601 19.000 0.175 0.000 1.261 260 A HN 0.781 nan 8.150 nan 0.000 0.405 261 D N 0.344 120.683 120.400 -0.101 0.000 2.457 261 D HA 0.660 5.300 4.640 -0.000 0.000 0.240 261 D C -1.563 174.517 176.300 -0.366 0.000 1.041 261 D CA 0.360 54.290 54.000 -0.118 0.000 0.861 261 D CB 1.397 42.141 40.800 -0.092 0.000 1.394 261 D HN 0.375 nan 8.370 nan 0.000 0.473 262 Y N 0.139 120.423 120.300 -0.026 0.000 2.346 262 Y HA 0.570 5.120 4.550 -0.000 0.000 0.332 262 Y C 0.223 176.001 175.900 -0.205 0.000 0.985 262 Y CA -1.128 56.906 58.100 -0.111 0.000 1.112 262 Y CB 1.788 40.166 38.460 -0.137 0.000 1.170 262 Y HN 0.391 nan 8.280 nan 0.000 0.447 263 A N 2.738 125.305 122.820 -0.421 0.000 2.302 263 A HA 0.645 4.965 4.320 -0.000 0.000 0.285 263 A C 0.194 177.503 177.584 -0.459 0.000 1.105 263 A CA -0.543 50.970 52.037 -0.873 0.000 0.816 263 A CB 0.175 18.177 19.000 -1.664 0.000 1.067 263 A HN 0.929 nan 8.150 nan 0.000 0.489 264 M N -0.050 119.310 119.600 -0.399 0.000 2.353 264 M HA -0.158 4.322 4.480 -0.000 0.000 0.202 264 M C -0.468 175.890 176.300 0.097 0.000 0.434 264 M CA 0.433 55.682 55.300 -0.086 0.000 0.477 264 M CB -1.993 30.559 32.600 -0.080 0.000 1.592 264 M HN 0.660 nan 8.290 nan 0.000 0.895 265 F N 2.156 122.131 119.950 0.042 0.000 2.456 265 F HA 0.546 5.073 4.527 -0.000 0.000 0.358 265 F C 0.340 176.168 175.800 0.046 0.000 1.095 265 F CA 0.300 58.354 58.000 0.090 0.000 1.216 265 F CB 0.400 39.483 39.000 0.138 0.000 1.125 265 F HN 0.086 nan 8.300 nan 0.000 0.549 266 K N 5.117 125.028 120.400 -0.816 0.000 2.546 266 K HA 0.546 4.866 4.320 -0.000 0.000 0.264 266 K C -1.780 174.371 176.600 -0.748 0.000 0.937 266 K CA -0.832 55.088 56.287 -0.612 0.000 0.833 266 K CB 2.108 34.462 32.500 -0.244 0.000 1.378 266 K HN 0.381 nan 8.250 nan 0.000 0.432 267 V N 1.105 120.767 119.914 -0.421 0.000 2.483 267 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 267 V C 0.600 176.753 176.094 0.098 0.000 1.027 267 V CA -0.819 61.368 62.300 -0.188 0.000 0.855 267 V CB 1.785 33.560 31.823 -0.080 0.000 0.995 267 V HN 0.906 nan 8.190 nan 0.000 0.424 268 G N 5.797 114.630 108.800 0.055 0.000 2.651 268 G HA2 0.467 4.427 3.960 -0.000 0.000 0.260 268 G HA3 0.467 4.427 3.960 -0.000 0.000 0.260 268 G C -2.391 172.344 174.900 -0.275 0.000 1.216 268 G CA -0.890 44.211 45.100 0.002 0.000 0.913 268 G HN 0.544 nan 8.290 nan 0.000 0.535 269 P HA 0.075 nan 4.420 nan 0.000 0.274 269 P C 0.379 177.200 177.300 -0.798 0.000 1.260 269 P CA -0.155 62.406 63.100 -0.900 0.000 0.793 269 P CB 1.277 32.664 31.700 -0.521 0.000 1.048 270 E N 0.556 120.205 120.200 -0.918 0.000 2.204 270 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 270 E C 1.889 178.282 176.600 -0.345 0.000 0.990 270 E CA 1.136 56.991 56.400 -0.908 0.000 0.821 270 E CB -0.523 28.900 29.700 -0.462 0.000 0.750 270 E HN 0.454 nan 8.360 nan 0.000 0.477 271 A N 0.952 123.622 122.820 -0.250 0.000 1.933 271 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 271 A C 1.786 179.301 177.584 -0.114 0.000 1.175 271 A CA 1.761 53.717 52.037 -0.135 0.000 0.628 271 A CB -0.240 18.699 19.000 -0.102 0.000 0.814 271 A HN 0.289 nan 8.150 nan 0.000 0.444 272 D N -0.763 119.554 120.400 -0.139 0.000 2.491 272 D HA 0.134 4.774 4.640 -0.000 0.000 0.228 272 D C -0.184 176.102 176.300 -0.022 0.000 1.183 272 D CA -0.070 53.888 54.000 -0.070 0.000 0.827 272 D CB -0.222 40.543 40.800 -0.057 0.000 0.989 272 D HN 0.129 nan 8.370 nan 0.000 0.494 273 K N 0.315 120.698 120.400 -0.028 0.000 3.071 273 K HA -0.279 4.041 4.320 -0.000 0.000 0.265 273 K C -0.457 176.323 176.600 0.301 0.000 1.060 273 K CA 0.439 56.844 56.287 0.196 0.000 0.767 273 K CB -2.994 29.653 32.500 0.245 0.000 1.241 273 K HN 0.617 nan 8.250 nan 0.000 0.486 274 Y N -1.297 119.099 120.300 0.160 0.000 3.037 274 Y HA -0.319 4.231 4.550 -0.000 0.000 0.204 274 Y C 1.045 177.127 175.900 0.303 0.000 1.275 274 Y CA 0.777 58.952 58.100 0.125 0.000 1.066 274 Y CB -1.196 37.283 38.460 0.033 0.000 1.305 274 Y HN 0.317 nan 8.280 nan 0.000 0.499 275 R N 1.342 121.997 120.500 0.258 0.000 2.623 275 R HA 0.364 4.704 4.340 -0.000 0.000 0.271 275 R C -0.121 176.172 176.300 -0.012 0.000 1.043 275 R CA -0.395 55.814 56.100 0.182 0.000 1.083 275 R CB 0.484 30.817 30.300 0.056 0.000 0.974 275 R HN 0.475 nan 8.270 nan 0.000 0.436 276 L N 3.874 124.932 121.223 -0.276 0.000 2.309 276 L HA 0.459 4.799 4.340 -0.000 0.000 0.282 276 L C -0.857 175.745 176.870 -0.446 0.000 1.036 276 L CA -0.040 54.386 54.840 -0.690 0.000 0.806 276 L CB 1.706 42.835 42.059 -1.550 0.000 1.220 276 L HN 0.903 nan 8.230 nan 0.000 0.429 277 T N 0.986 115.292 114.554 -0.413 0.000 2.894 277 T HA 0.674 5.024 4.350 -0.000 0.000 0.309 277 T C -1.103 173.528 174.700 -0.115 0.000 1.208 277 T CA -0.640 61.293 62.100 -0.278 0.000 1.016 277 T CB 1.581 70.324 68.868 -0.208 0.000 1.192 277 T HN 0.671 nan 8.240 nan 0.000 0.491 278 Y N -1.024 119.245 120.300 -0.051 0.000 2.592 278 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 278 Y C 0.632 176.573 175.900 0.068 0.000 1.136 278 Y CA -1.094 57.031 58.100 0.042 0.000 1.042 278 Y CB 0.879 39.461 38.460 0.203 0.000 1.325 278 Y HN 0.784 nan 8.280 nan 0.000 0.457 279 A N 1.894 124.845 122.820 0.217 0.000 1.898 279 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 279 A C -0.194 177.654 177.584 0.441 0.000 1.183 279 A CA 2.071 54.231 52.037 0.205 0.000 0.622 279 A CB -0.572 18.508 19.000 0.133 0.000 0.824 279 A HN 1.237 nan 8.150 nan 0.000 0.444 280 Y N -5.562 115.022 120.300 0.474 0.000 2.732 280 Y HA 0.541 5.091 4.550 -0.000 0.000 0.342 280 Y C -0.991 175.126 175.900 0.361 0.000 1.203 280 Y CA -2.528 55.847 58.100 0.458 0.000 1.092 280 Y CB -0.009 38.598 38.460 0.244 0.000 1.345 280 Y HN 0.092 nan 8.280 nan 0.000 0.458 281 F N 2.973 123.129 119.950 0.344 0.000 2.504 281 F HA 0.612 5.139 4.527 -0.000 0.000 0.369 281 F C 0.644 176.509 175.800 0.110 0.000 1.082 281 F CA -0.466 57.478 58.000 -0.094 0.000 1.216 281 F CB 1.296 40.252 39.000 -0.074 0.000 1.108 281 F HN 0.797 nan 8.300 nan 0.000 0.554 282 A N 4.882 127.351 122.820 -0.585 0.000 2.415 282 A HA 0.577 4.897 4.320 -0.000 0.000 0.248 282 A C 0.931 178.110 177.584 -0.676 0.000 1.299 282 A CA 0.371 52.204 52.037 -0.340 0.000 0.899 282 A CB -1.321 17.620 19.000 -0.098 0.000 0.997 282 A HN 1.761 nan 8.150 nan 0.000 0.506 283 G N -2.117 105.687 108.800 -1.661 0.000 2.661 283 G HA2 0.519 4.479 3.960 -0.000 0.000 0.685 283 G HA3 0.519 4.479 3.960 -0.000 0.000 0.685 283 G C 0.214 174.708 174.900 -0.677 0.000 1.298 283 G CA -0.318 44.116 45.100 -1.110 0.000 0.855 283 G HN 2.403 nan 8.290 nan 0.000 0.560 284 G N -0.616 108.095 108.800 -0.148 0.000 2.397 284 G HA2 0.545 4.505 3.960 -0.000 0.000 0.453 284 G HA3 0.545 4.505 3.960 -0.000 0.000 0.453 284 G C 0.200 175.148 174.900 0.079 0.000 1.579 284 G CA 0.581 45.672 45.100 -0.015 0.000 0.906 284 G HN 1.632 nan 8.290 nan 0.000 0.675 285 D N 0.294 120.669 120.400 -0.042 0.000 2.392 285 D HA 0.039 4.679 4.640 -0.000 0.000 0.228 285 D C 1.872 178.073 176.300 -0.166 0.000 1.003 285 D CA 0.961 54.927 54.000 -0.057 0.000 0.917 285 D CB 0.177 40.926 40.800 -0.085 0.000 0.890 285 D HN 0.765 nan 8.370 nan 0.000 0.532 286 A N 0.540 123.219 122.820 -0.235 0.000 2.132 286 A HA 0.474 4.794 4.320 -0.000 0.000 0.213 286 A C 1.337 179.005 177.584 0.140 0.000 1.154 286 A CA 0.754 52.576 52.037 -0.359 0.000 0.753 286 A CB -0.253 18.416 19.000 -0.552 0.000 0.826 286 A HN 0.517 nan 8.150 nan 0.000 0.469 287 G N -0.551 108.356 108.800 0.178 0.000 2.746 287 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.685 287 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.685 287 G C -0.821 173.958 174.900 -0.201 0.000 1.350 287 G CA -0.087 45.066 45.100 0.089 0.000 0.837 287 G HN 0.441 nan 8.290 nan 0.000 0.564 288 D N 0.579 120.584 120.400 -0.659 0.000 2.479 288 D HA 0.636 5.276 4.640 -0.000 0.000 0.218 288 D C 1.137 177.257 176.300 -0.300 0.000 1.131 288 D CA 0.657 54.154 54.000 -0.838 0.000 0.916 288 D CB 0.563 40.639 40.800 -1.207 0.000 1.022 288 D HN 0.920 nan 8.370 nan 0.000 0.515 289 A N 3.532 126.099 122.820 -0.421 0.000 2.081 289 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 289 A C 1.489 179.055 177.584 -0.030 0.000 1.158 289 A CA 0.222 51.939 52.037 -0.533 0.000 0.724 289 A CB -0.413 17.667 19.000 -1.533 0.000 0.826 289 A HN 0.512 nan 8.150 nan 0.000 0.463 290 F N 0.469 120.389 119.950 -0.051 0.000 2.451 290 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 290 F C 1.699 177.706 175.800 0.344 0.000 1.101 290 F CA 1.057 59.190 58.000 0.223 0.000 1.436 290 F CB -0.687 38.358 39.000 0.074 0.000 1.074 290 F HN 0.342 nan 8.300 nan 0.000 0.553 291 D N -0.683 119.973 120.400 0.426 0.000 2.355 291 D HA 0.278 4.918 4.640 -0.000 0.000 0.218 291 D C 0.928 177.350 176.300 0.204 0.000 1.004 291 D CA 1.014 55.202 54.000 0.314 0.000 0.880 291 D CB 0.179 41.121 40.800 0.237 0.000 0.911 291 D HN 0.274 nan 8.370 nan 0.000 0.528 292 G N -0.601 108.322 108.800 0.204 0.000 2.662 292 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 292 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 292 G C -1.054 173.920 174.900 0.123 0.000 1.271 292 G CA -0.519 44.671 45.100 0.149 0.000 0.816 292 G HN 0.201 nan 8.290 nan 0.000 0.608 293 F N 0.551 120.399 119.950 -0.170 0.000 2.569 293 F HA 0.581 5.108 4.527 0.000 0.000 0.312 293 F C -0.344 175.179 175.800 -0.461 0.000 1.109 293 F CA -0.786 56.979 58.000 -0.390 0.000 0.919 293 F CB 2.220 40.824 39.000 -0.661 0.000 1.211 293 F HN 0.614 nan 8.300 nan 0.000 0.446 294 D N 4.861 124.635 120.400 -1.043 0.000 2.383 294 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 294 D C 0.470 176.327 176.300 -0.737 0.000 1.263 294 D CA 0.393 53.991 54.000 -0.670 0.000 0.936 294 D CB -0.005 40.496 40.800 -0.498 0.000 1.053 294 D HN 0.450 nan 8.370 nan 0.000 0.507 295 F N 2.035 121.893 119.950 -0.152 0.000 2.407 295 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 295 F C 2.416 178.209 175.800 -0.011 0.000 1.097 295 F CA 0.759 58.766 58.000 0.012 0.000 1.422 295 F CB 0.208 39.253 39.000 0.074 0.000 1.067 295 F HN 0.619 nan 8.300 nan 0.000 0.539 296 G N -0.242 108.623 108.800 0.107 0.000 2.157 296 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 296 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 296 G C 0.745 175.700 174.900 0.091 0.000 0.979 296 G CA 0.465 45.606 45.100 0.069 0.000 0.650 296 G HN 0.343 nan 8.290 nan 0.000 0.529 297 D N 0.145 120.618 120.400 0.122 0.000 2.305 297 D HA 0.219 4.859 4.640 -0.000 0.000 0.206 297 D C 0.635 176.978 176.300 0.072 0.000 0.974 297 D CA 1.388 55.440 54.000 0.087 0.000 0.871 297 D CB 0.564 41.406 40.800 0.070 0.000 0.947 297 D HN 0.609 nan 8.370 nan 0.000 0.516 298 D N -1.833 118.618 120.400 0.085 0.000 2.722 298 D HA 0.043 4.683 4.640 -0.000 0.000 0.231 298 D C -2.162 174.191 176.300 0.089 0.000 1.218 298 D CA -0.936 53.114 54.000 0.083 0.000 0.753 298 D CB 1.923 42.779 40.800 0.094 0.000 1.471 298 D HN -0.318 nan 8.370 nan 0.000 0.455 299 P HA -0.107 nan 4.420 nan 0.000 0.223 299 P C 0.797 178.149 177.300 0.085 0.000 1.144 299 P CA 0.870 64.005 63.100 0.058 0.000 0.783 299 P CB 0.067 31.792 31.700 0.042 0.000 0.771 300 S N -1.864 113.926 115.700 0.150 0.000 2.593 300 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 300 S C 1.417 176.180 174.600 0.272 0.000 0.966 300 S CA -0.070 58.263 58.200 0.223 0.000 0.914 300 S CB -0.727 62.710 63.200 0.395 0.000 0.776 300 S HN -0.041 nan 8.310 nan 0.000 0.523 301 D N 2.785 123.315 120.400 0.218 0.000 2.127 301 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 301 D C 1.761 178.177 176.300 0.194 0.000 1.000 301 D CA 1.720 55.862 54.000 0.238 0.000 0.839 301 D CB -0.359 40.594 40.800 0.255 0.000 0.955 301 D HN 0.457 nan 8.370 nan 0.000 0.446 302 K N 0.382 120.840 120.400 0.097 0.000 2.015 302 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 302 K C 2.064 178.718 176.600 0.090 0.000 1.052 302 K CA 1.150 57.470 56.287 0.055 0.000 0.937 302 K CB -0.849 31.653 32.500 0.004 0.000 0.719 302 K HN 0.106 nan 8.250 nan 0.000 0.446 303 F N 0.085 119.994 119.950 -0.069 0.000 2.134 303 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 303 F C 1.505 177.207 175.800 -0.164 0.000 1.097 303 F CA 1.319 59.218 58.000 -0.168 0.000 1.264 303 F CB -0.496 38.306 39.000 -0.330 0.000 1.001 303 F HN 0.039 nan 8.300 nan 0.000 0.479 304 F N 0.513 120.268 119.950 -0.325 0.000 2.771 304 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 304 F C 2.139 177.756 175.800 -0.305 0.000 1.177 304 F CA 1.204 58.935 58.000 -0.448 0.000 1.450 304 F CB -1.037 37.827 39.000 -0.227 0.000 1.114 304 F HN 0.141 nan 8.300 nan 0.000 0.587 305 T N -4.115 110.420 114.554 -0.032 0.000 3.084 305 T HA 0.184 4.534 4.350 -0.000 0.000 0.270 305 T C 0.700 175.309 174.700 -0.153 0.000 1.008 305 T CA 0.038 62.120 62.100 -0.029 0.000 0.900 305 T CB -0.605 68.406 68.868 0.238 0.000 1.084 305 T HN 0.065 nan 8.240 nan 0.000 0.538 306 S N 0.756 116.361 115.700 -0.158 0.000 2.593 306 S HA 0.332 4.802 4.470 -0.000 0.000 0.269 306 S C 0.315 174.755 174.600 -0.267 0.000 1.334 306 S CA -0.263 57.900 58.200 -0.062 0.000 1.015 306 S CB 0.693 63.905 63.200 0.019 0.000 0.912 306 S HN 0.478 nan 8.310 nan 0.000 0.541 307 H N -0.711 118.409 119.070 0.083 0.000 3.205 307 H HA 0.371 4.927 4.556 -0.000 0.000 0.252 307 H C 0.104 175.344 175.328 -0.146 0.000 1.015 307 H CA -0.225 55.802 56.048 -0.036 0.000 1.192 307 H CB -0.038 29.619 29.762 -0.174 0.000 1.474 307 H HN 0.542 nan 8.280 nan 0.000 0.484 308 N N 1.093 119.794 118.700 0.001 0.000 2.411 308 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 308 N C 1.244 176.645 175.510 -0.181 0.000 1.266 308 N CA 1.506 54.413 53.050 -0.238 0.000 0.889 308 N CB 0.444 38.614 38.487 -0.528 0.000 1.069 308 N HN 0.683 nan 8.380 nan 0.000 0.476 309 G N 2.721 111.401 108.800 -0.201 0.000 2.241 309 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 309 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 309 G C 0.289 175.163 174.900 -0.044 0.000 0.998 309 G CA 0.099 45.131 45.100 -0.113 0.000 0.621 309 G HN 0.510 nan 8.290 nan 0.000 0.519 310 M N 0.948 120.534 119.600 -0.023 0.000 2.226 310 M HA 0.381 4.861 4.480 -0.000 0.000 0.324 310 M C 0.933 177.354 176.300 0.202 0.000 1.112 310 M CA 0.264 55.611 55.300 0.078 0.000 1.176 310 M CB 0.157 32.824 32.600 0.112 0.000 1.430 310 M HN 0.377 nan 8.290 nan 0.000 0.462 311 Q N -0.084 119.863 119.800 0.246 0.000 2.193 311 Q HA 0.451 4.791 4.340 -0.000 0.000 0.246 311 Q C -1.082 175.173 176.000 0.425 0.000 0.959 311 Q CA -0.627 55.386 55.803 0.350 0.000 0.904 311 Q CB 1.352 30.222 28.738 0.220 0.000 1.238 311 Q HN 0.458 nan 8.270 nan 0.000 0.469 312 F N 0.429 120.552 119.950 0.290 0.000 2.389 312 F HA 0.255 4.782 4.527 -0.000 0.000 0.337 312 F C -0.235 175.675 175.800 0.182 0.000 1.112 312 F CA 0.430 58.422 58.000 -0.014 0.000 1.192 312 F CB 1.028 39.950 39.000 -0.130 0.000 1.185 312 F HN 0.304 nan 8.300 nan 0.000 0.552 313 S N 1.520 116.990 115.700 -0.384 0.000 2.546 313 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 313 S C -0.748 173.764 174.600 -0.148 0.000 1.121 313 S CA -0.738 57.428 58.200 -0.057 0.000 0.887 313 S CB 1.938 65.107 63.200 -0.052 0.000 1.094 313 S HN 0.793 nan 8.310 nan 0.000 0.474 314 T N -1.034 113.578 114.554 0.096 0.000 2.838 314 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 314 T C 1.160 175.914 174.700 0.091 0.000 1.113 314 T CA -1.030 61.127 62.100 0.094 0.000 1.008 314 T CB 0.780 69.762 68.868 0.191 0.000 1.259 314 T HN 0.828 nan 8.240 nan 0.000 0.520 315 W N 1.664 123.026 121.300 0.103 0.000 2.342 315 W HA -0.075 4.585 4.660 -0.000 0.000 0.297 315 W C 0.271 176.825 176.519 0.059 0.000 1.213 315 W CA 1.806 59.196 57.345 0.074 0.000 1.251 315 W CB -0.976 28.528 29.460 0.073 0.000 1.136 315 W HN 0.730 nan 8.180 nan 0.000 0.526 316 D N -0.279 119.639 120.400 -0.804 0.000 2.358 316 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 316 D C -0.503 175.553 176.300 -0.407 0.000 1.123 316 D CA -0.123 53.417 54.000 -0.767 0.000 0.833 316 D CB -1.113 38.842 40.800 -1.409 0.000 0.946 316 D HN 0.357 nan 8.370 nan 0.000 0.505 317 N N 0.442 118.978 118.700 -0.273 0.000 2.976 317 N HA -0.007 4.733 4.740 -0.000 0.000 0.220 317 N C -1.773 173.623 175.510 -0.192 0.000 1.428 317 N CA -0.361 52.481 53.050 -0.346 0.000 0.748 317 N CB 0.625 38.681 38.487 -0.717 0.000 1.484 317 N HN -0.116 nan 8.380 nan 0.000 0.578 318 D N 1.350 121.674 120.400 -0.127 0.000 2.343 318 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 318 D C -0.399 175.865 176.300 -0.061 0.000 1.187 318 D CA 0.284 54.251 54.000 -0.055 0.000 0.875 318 D CB 0.746 41.526 40.800 -0.033 0.000 1.136 318 D HN 0.558 nan 8.370 nan 0.000 0.469 319 N N 2.032 120.724 118.700 -0.014 0.000 2.390 319 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 319 N C -1.109 174.426 175.510 0.040 0.000 1.395 319 N CA -0.555 52.498 53.050 0.006 0.000 0.852 319 N CB 0.654 39.158 38.487 0.028 0.000 1.371 319 N HN 0.406 nan 8.380 nan 0.000 0.491 320 D N -0.537 119.889 120.400 0.043 0.000 2.466 320 D HA 0.218 4.858 4.640 -0.000 0.000 0.262 320 D C 0.461 176.802 176.300 0.068 0.000 1.177 320 D CA -0.463 53.575 54.000 0.063 0.000 1.035 320 D CB 0.888 41.735 40.800 0.078 0.000 1.105 320 D HN -0.281 nan 8.370 nan 0.000 0.551 321 K N -0.305 120.143 120.400 0.080 0.000 2.570 321 K HA 0.216 4.536 4.320 -0.000 0.000 0.210 321 K C -0.743 175.923 176.600 0.110 0.000 1.048 321 K CA -0.430 55.914 56.287 0.096 0.000 1.167 321 K CB -0.604 31.973 32.500 0.128 0.000 0.892 321 K HN 0.489 nan 8.250 nan 0.000 0.480 322 F N 2.042 121.935 119.950 -0.095 0.000 2.458 322 F HA 0.084 4.611 4.527 -0.000 0.000 0.330 322 F C 1.558 177.301 175.800 -0.095 0.000 1.082 322 F CA -0.747 57.167 58.000 -0.143 0.000 0.995 322 F CB 1.363 40.267 39.000 -0.160 0.000 1.170 322 F HN 0.022 nan 8.300 nan 0.000 0.478 323 E N 2.774 122.712 120.200 -0.437 0.000 2.150 323 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 323 E C 0.950 177.099 176.600 -0.751 0.000 0.985 323 E CA 0.768 56.882 56.400 -0.477 0.000 0.814 323 E CB -0.543 28.957 29.700 -0.332 0.000 0.752 323 E HN 0.689 nan 8.360 nan 0.000 0.466 324 G N 0.968 108.725 108.800 -1.739 0.000 2.531 324 G HA2 0.171 4.131 3.960 -0.000 0.000 0.253 324 G HA3 0.171 4.131 3.960 -0.000 0.000 0.253 324 G C -0.758 173.841 174.900 -0.501 0.000 1.439 324 G CA -0.522 43.881 45.100 -1.161 0.000 1.056 324 G HN 0.279 nan 8.290 nan 0.000 0.555 325 N N -1.439 117.213 118.700 -0.080 0.000 2.569 325 N HA 0.226 4.966 4.740 -0.000 0.000 0.254 325 N C 0.943 176.587 175.510 0.223 0.000 1.004 325 N CA -0.811 52.299 53.050 0.099 0.000 0.904 325 N CB 0.973 39.507 38.487 0.078 0.000 1.165 325 N HN 0.292 nan 8.380 nan 0.000 0.513 326 c N 2.306 121.053 118.600 0.245 0.000 2.432 326 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 326 c C 2.745 176.898 174.090 0.106 0.000 1.249 326 c CA 1.239 57.643 56.329 0.125 0.000 1.725 326 c CB -1.255 41.284 42.510 0.048 0.000 2.028 326 c HN 0.915 nan 8.230 nan 0.000 0.477 327 A N 0.109 122.995 122.820 0.110 0.000 1.902 327 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 327 A C 2.257 179.958 177.584 0.195 0.000 1.181 327 A CA 1.899 54.012 52.037 0.126 0.000 0.623 327 A CB -0.581 18.472 19.000 0.088 0.000 0.818 327 A HN 0.612 nan 8.150 nan 0.000 0.443 328 E N 0.060 120.390 120.200 0.217 0.000 2.072 328 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 328 E C 2.110 178.806 176.600 0.161 0.000 0.985 328 E CA 1.465 57.997 56.400 0.220 0.000 0.801 328 E CB -0.272 29.559 29.700 0.219 0.000 0.750 328 E HN 0.769 nan 8.360 nan 0.000 0.452 329 Q N -0.135 119.766 119.800 0.168 0.000 2.119 329 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 329 Q C 1.107 177.225 176.000 0.196 0.000 0.972 329 Q CA 1.254 57.168 55.803 0.185 0.000 0.847 329 Q CB 0.153 29.018 28.738 0.211 0.000 0.903 329 Q HN 0.205 nan 8.270 nan 0.000 0.433 330 D N -1.044 119.466 120.400 0.183 0.000 2.349 330 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 330 D C 0.436 176.878 176.300 0.237 0.000 1.063 330 D CA 0.571 54.709 54.000 0.230 0.000 0.847 330 D CB 0.634 41.561 40.800 0.213 0.000 0.933 330 D HN 0.321 nan 8.370 nan 0.000 0.513 331 G N 1.567 110.483 108.800 0.192 0.000 2.314 331 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.292 331 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.292 331 G C 0.368 175.395 174.900 0.212 0.000 1.059 331 G CA 0.813 46.016 45.100 0.172 0.000 0.982 331 G HN 0.509 nan 8.290 nan 0.000 0.505 332 S N -1.891 113.956 115.700 0.245 0.000 2.873 332 S HA 0.897 5.367 4.470 -0.000 0.000 0.303 332 S C -0.119 174.546 174.600 0.108 0.000 1.222 332 S CA 0.022 58.380 58.200 0.263 0.000 0.923 332 S CB 1.592 64.938 63.200 0.244 0.000 1.286 332 S HN 1.834 nan 8.310 nan 0.000 0.571 333 G N -0.033 108.659 108.800 -0.179 0.000 2.666 333 G HA2 0.615 4.575 3.960 -0.000 0.000 0.303 333 G HA3 0.615 4.575 3.960 -0.000 0.000 0.303 333 G C -1.513 172.911 174.900 -0.794 0.000 1.412 333 G CA -0.594 43.968 45.100 -0.898 0.000 0.979 333 G HN 0.673 nan 8.290 nan 0.000 0.507 334 W N 2.766 123.174 121.300 -1.486 0.000 2.926 334 W HA 0.307 4.967 4.660 -0.000 0.000 0.361 334 W C -1.330 174.539 176.519 -1.083 0.000 1.195 334 W CA -1.171 55.499 57.345 -1.125 0.000 1.177 334 W CB 1.171 30.486 29.460 -0.241 0.000 1.453 334 W HN 0.438 nan 8.180 nan 0.000 0.571 335 W N 4.996 125.860 121.300 -0.728 0.000 1.664 335 W HA 0.184 4.844 4.660 -0.000 0.000 0.428 335 W C 0.163 176.722 176.519 0.067 0.000 0.726 335 W CA -0.180 56.986 57.345 -0.299 0.000 1.774 335 W CB -0.315 28.952 29.460 -0.321 0.000 1.801 335 W HN -0.109 nan 8.180 nan 0.000 0.243 336 M N 1.866 121.575 119.600 0.182 0.000 2.248 336 M HA -0.019 4.461 4.480 -0.000 0.000 0.337 336 M C 0.473 176.834 176.300 0.102 0.000 1.121 336 M CA 0.651 56.069 55.300 0.196 0.000 1.155 336 M CB 0.375 33.033 32.600 0.096 0.000 1.514 336 M HN 0.183 nan 8.290 nan 0.000 0.452 337 N N 1.825 120.538 118.700 0.022 0.000 2.793 337 N HA 0.089 4.829 4.740 -0.000 0.000 0.251 337 N C -0.834 174.620 175.510 -0.092 0.000 1.308 337 N CA -0.232 52.786 53.050 -0.053 0.000 0.781 337 N CB 0.552 38.944 38.487 -0.158 0.000 1.439 337 N HN 0.623 nan 8.380 nan 0.000 0.562 338 K N 1.646 121.984 120.400 -0.104 0.000 4.007 338 K HA -0.266 4.054 4.320 -0.000 0.000 0.273 338 K C -0.201 176.178 176.600 -0.369 0.000 0.767 338 K CA 0.937 57.047 56.287 -0.295 0.000 0.596 338 K CB -1.215 31.055 32.500 -0.384 0.000 1.875 338 K HN 0.676 nan 8.250 nan 0.000 0.423 339 c N -1.347 117.030 118.600 -0.372 0.000 2.646 339 c HA 0.242 4.812 4.570 -0.000 0.000 0.428 339 c C 0.205 174.242 174.090 -0.089 0.000 1.492 339 c CA 0.510 56.668 56.329 -0.285 0.000 2.538 339 c CB -0.064 42.191 42.510 -0.426 0.000 2.609 339 c HN 0.915 nan 8.230 nan 0.000 0.594 340 H N -2.098 116.922 119.070 -0.082 0.000 3.003 340 H HA 0.705 5.261 4.556 -0.000 0.000 0.327 340 H C -0.359 175.124 175.328 0.258 0.000 1.353 340 H CA 0.041 56.174 56.048 0.141 0.000 1.142 340 H CB 0.864 30.764 29.762 0.230 0.000 1.864 340 H HN 0.006 nan 8.280 nan 0.000 0.529 341 A N 0.790 124.076 122.820 0.776 0.000 2.140 341 A HA 0.581 4.901 4.320 -0.000 0.000 0.199 341 A C 0.877 178.667 177.584 0.342 0.000 1.416 341 A CA 0.458 52.839 52.037 0.573 0.000 1.018 341 A CB 0.038 19.281 19.000 0.404 0.000 1.117 341 A HN 1.060 nan 8.150 nan 0.000 0.480 342 G N -0.761 108.236 108.800 0.329 0.000 2.544 342 G HA2 0.523 4.483 3.960 -0.000 0.000 0.313 342 G HA3 0.523 4.483 3.960 -0.000 0.000 0.313 342 G C -1.152 173.746 174.900 -0.004 0.000 1.316 342 G CA -0.130 45.005 45.100 0.058 0.000 0.944 342 G HN 0.340 nan 8.290 nan 0.000 0.489 343 H N 4.050 122.887 119.070 -0.389 0.000 2.490 343 H HA 0.176 4.732 4.556 -0.000 0.000 0.230 343 H C 0.512 175.324 175.328 -0.861 0.000 1.417 343 H CA -0.556 54.833 56.048 -1.099 0.000 1.449 343 H CB 0.698 29.800 29.762 -1.099 0.000 1.649 343 H HN 0.378 nan 8.280 nan 0.000 0.519 344 L N 1.107 121.731 121.223 -0.998 0.000 2.376 344 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 344 L C 0.844 177.428 176.870 -0.477 0.000 1.133 344 L CA 0.539 55.103 54.840 -0.460 0.000 0.816 344 L CB -0.152 41.923 42.059 0.028 0.000 0.933 344 L HN 0.442 nan 8.230 nan 0.000 0.449 345 N N 0.564 118.883 118.700 -0.636 0.000 2.320 345 N HA 0.127 4.867 4.740 -0.000 0.000 0.237 345 N C 0.679 175.872 175.510 -0.529 0.000 1.129 345 N CA 0.094 52.937 53.050 -0.345 0.000 0.854 345 N CB 0.522 39.152 38.487 0.239 0.000 1.083 345 N HN 0.161 nan 8.380 nan 0.000 0.504 346 G N -0.471 107.810 108.800 -0.865 0.000 2.588 346 G HA2 0.286 4.246 3.960 -0.000 0.000 0.278 346 G HA3 0.286 4.246 3.960 -0.000 0.000 0.278 346 G C -0.062 174.640 174.900 -0.331 0.000 1.307 346 G CA -0.361 44.285 45.100 -0.757 0.000 1.016 346 G HN 0.016 nan 8.290 nan 0.000 0.503 347 V N 0.203 119.995 119.914 -0.204 0.000 2.521 347 V HA 0.045 4.165 4.120 -0.000 0.000 0.286 347 V C -0.194 175.696 176.094 -0.340 0.000 1.034 347 V CA -0.210 61.938 62.300 -0.253 0.000 1.045 347 V CB 0.595 32.197 31.823 -0.368 0.000 0.974 347 V HN 0.503 nan 8.190 nan 0.000 0.480 348 Y N 5.961 126.050 120.300 -0.351 0.000 2.480 348 Y HA 0.279 4.829 4.550 -0.000 0.000 0.341 348 Y C -0.381 175.320 175.900 -0.332 0.000 1.031 348 Y CA -0.036 57.926 58.100 -0.229 0.000 1.295 348 Y CB 0.155 38.547 38.460 -0.112 0.000 1.162 348 Y HN 0.574 nan 8.280 nan 0.000 0.523 349 Y N 4.412 124.552 120.300 -0.267 0.000 2.334 349 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 349 Y C 0.090 175.818 175.900 -0.287 0.000 0.960 349 Y CA -0.994 56.968 58.100 -0.231 0.000 1.164 349 Y CB 1.131 39.368 38.460 -0.371 0.000 1.155 349 Y HN 0.506 nan 8.280 nan 0.000 0.478 350 Q N 1.506 121.291 119.800 -0.025 0.000 2.311 350 Q HA 0.390 4.730 4.340 -0.000 0.000 0.272 350 Q C 1.003 176.501 176.000 -0.836 0.000 1.012 350 Q CA 1.631 57.276 55.803 -0.263 0.000 0.891 350 Q CB 0.613 29.343 28.738 -0.013 0.000 1.201 350 Q HN 0.964 nan 8.270 nan 0.000 0.391 351 G N 1.794 109.352 108.800 -2.070 0.000 2.258 351 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 351 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 351 G C 0.786 174.658 174.900 -1.712 0.000 1.006 351 G CA 0.301 44.440 45.100 -1.602 0.000 0.620 351 G HN 1.617 nan 8.290 nan 0.000 0.511 352 G N -1.335 106.464 108.800 -1.668 0.000 4.165 352 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.211 352 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.211 352 G C 0.550 175.059 174.900 -0.652 0.000 1.469 352 G CA 0.803 45.221 45.100 -1.135 0.000 0.964 352 G HN 1.703 nan 8.290 nan 0.000 0.613 353 T N 2.138 116.488 114.554 -0.340 0.000 2.907 353 T HA 0.585 4.935 4.350 -0.000 0.000 0.298 353 T C -0.281 174.390 174.700 -0.048 0.000 1.017 353 T CA 1.073 63.122 62.100 -0.085 0.000 1.118 353 T CB 0.843 69.700 68.868 -0.019 0.000 0.948 353 T HN 1.206 nan 8.240 nan 0.000 0.531 354 Y N -0.750 119.428 120.300 -0.204 0.000 2.624 354 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 354 Y C -0.502 175.240 175.900 -0.263 0.000 1.155 354 Y CA -1.419 56.501 58.100 -0.299 0.000 1.046 354 Y CB 0.802 38.860 38.460 -0.669 0.000 1.316 354 Y HN 0.647 nan 8.280 nan 0.000 0.457 355 S N 0.784 116.319 115.700 -0.275 0.000 2.704 355 S HA 0.346 4.816 4.470 -0.000 0.000 0.305 355 S C 0.457 174.748 174.600 -0.514 0.000 1.107 355 S CA -0.513 57.340 58.200 -0.580 0.000 0.993 355 S CB 1.896 64.854 63.200 -0.403 0.000 1.110 355 S HN 1.009 nan 8.310 nan 0.000 0.534 356 K N -0.152 119.721 120.400 -0.878 0.000 2.283 356 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 356 K C 1.768 178.281 176.600 -0.146 0.000 1.048 356 K CA 1.146 57.169 56.287 -0.440 0.000 0.948 356 K CB -0.607 31.630 32.500 -0.440 0.000 0.742 356 K HN 0.592 nan 8.250 nan 0.000 0.458 357 A N 1.966 124.679 122.820 -0.179 0.000 1.969 357 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 357 A C 2.160 179.738 177.584 -0.011 0.000 1.169 357 A CA 1.595 53.579 52.037 -0.088 0.000 0.635 357 A CB -0.554 18.383 19.000 -0.105 0.000 0.810 357 A HN 0.556 nan 8.150 nan 0.000 0.445 358 S N -0.343 115.372 115.700 0.025 0.000 2.603 358 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 358 S C 0.916 175.642 174.600 0.209 0.000 0.967 358 S CA 0.579 58.849 58.200 0.117 0.000 0.920 358 S CB -1.090 62.201 63.200 0.152 0.000 0.773 358 S HN 0.719 nan 8.310 nan 0.000 0.529 359 T N -0.080 114.595 114.554 0.201 0.000 2.909 359 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 359 T C -1.342 173.450 174.700 0.155 0.000 1.002 359 T CA -1.764 60.492 62.100 0.260 0.000 1.074 359 T CB 1.447 70.521 68.868 0.344 0.000 0.984 359 T HN -0.038 nan 8.240 nan 0.000 0.495 360 P HA -0.009 nan 4.420 nan 0.000 0.217 360 P C 0.576 177.922 177.300 0.077 0.000 1.151 360 P CA 0.959 64.114 63.100 0.092 0.000 0.828 360 P CB 0.227 31.979 31.700 0.086 0.000 0.788 361 N N -1.459 117.304 118.700 0.105 0.000 2.200 361 N HA 0.153 4.893 4.740 -0.000 0.000 0.224 361 N C 1.126 176.590 175.510 -0.077 0.000 1.179 361 N CA 0.699 53.788 53.050 0.066 0.000 0.877 361 N CB 0.941 39.529 38.487 0.170 0.000 1.072 361 N HN 0.187 nan 8.380 nan 0.000 0.519 362 G N 0.621 109.397 108.800 -0.041 0.000 2.179 362 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 362 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 362 G C -0.269 174.549 174.900 -0.136 0.000 0.977 362 G CA 0.221 45.236 45.100 -0.141 0.000 0.641 362 G HN 0.411 nan 8.290 nan 0.000 0.533 363 Y N 2.060 122.473 120.300 0.188 0.000 2.360 363 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 363 Y C 0.619 176.629 175.900 0.182 0.000 1.039 363 Y CA -0.768 57.406 58.100 0.123 0.000 1.109 363 Y CB 1.016 39.474 38.460 -0.003 0.000 1.201 363 Y HN 0.258 nan 8.280 nan 0.000 0.458 364 D N 2.322 122.789 120.400 0.111 0.000 2.520 364 D HA -0.109 4.531 4.640 -0.000 0.000 0.243 364 D C -0.007 176.463 176.300 0.284 0.000 1.160 364 D CA 0.168 54.164 54.000 -0.007 0.000 0.877 364 D CB 0.579 40.939 40.800 -0.734 0.000 1.150 364 D HN 0.781 nan 8.370 nan 0.000 0.494 365 N N 1.434 120.398 118.700 0.441 0.000 2.307 365 N HA 0.116 4.856 4.740 -0.000 0.000 0.248 365 N C 0.390 176.109 175.510 0.350 0.000 1.322 365 N CA -0.570 52.743 53.050 0.439 0.000 0.861 365 N CB 0.355 39.066 38.487 0.373 0.000 1.303 365 N HN 0.401 nan 8.380 nan 0.000 0.498 366 G N 0.509 109.502 108.800 0.320 0.000 2.535 366 G HA2 0.484 4.444 3.960 -0.000 0.000 0.282 366 G HA3 0.484 4.444 3.960 -0.000 0.000 0.282 366 G C -0.031 174.895 174.900 0.043 0.000 1.350 366 G CA -0.796 44.396 45.100 0.153 0.000 1.039 366 G HN 0.227 nan 8.290 nan 0.000 0.509 367 I N 1.612 122.168 120.570 -0.023 0.000 2.227 367 I HA 0.185 4.355 4.170 -0.000 0.000 0.297 367 I C 0.477 176.641 176.117 0.079 0.000 1.173 367 I CA 0.130 61.374 61.300 -0.094 0.000 1.356 367 I CB -0.734 37.180 38.000 -0.144 0.000 1.485 367 I HN 0.285 nan 8.210 nan 0.000 0.604 368 I N 1.464 122.117 120.570 0.138 0.000 2.918 368 I HA 0.518 4.688 4.170 -0.000 0.000 0.316 368 I C -0.755 175.585 176.117 0.371 0.000 1.001 368 I CA -0.524 60.931 61.300 0.258 0.000 1.142 368 I CB 2.442 40.586 38.000 0.240 0.000 1.356 368 I HN 0.552 nan 8.210 nan 0.000 0.524 369 W N 4.171 125.545 121.300 0.123 0.000 1.896 369 W HA 0.383 5.043 4.660 0.000 0.000 0.302 369 W C 0.460 177.000 176.519 0.036 0.000 1.016 369 W CA -0.178 57.229 57.345 0.104 0.000 1.200 369 W CB 1.577 31.116 29.460 0.132 0.000 1.226 369 W HN 0.951 nan 8.180 nan 0.000 0.308 370 A N 1.429 124.168 122.820 -0.136 0.000 1.969 370 A HA -0.365 3.955 4.320 -0.000 0.000 0.223 370 A C 1.953 179.108 177.584 -0.715 0.000 1.218 370 A CA 3.296 55.036 52.037 -0.494 0.000 0.667 370 A CB -0.999 17.590 19.000 -0.685 0.000 0.826 370 A HN 0.629 nan 8.150 nan 0.000 0.472 371 T N -6.378 107.914 114.554 -0.437 0.000 3.113 371 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 371 T C 1.189 175.988 174.700 0.164 0.000 1.143 371 T CA 1.274 63.278 62.100 -0.160 0.000 1.090 371 T CB -0.174 68.668 68.868 -0.044 0.000 0.922 371 T HN 0.669 nan 8.240 nan 0.000 0.521 372 W N 1.301 122.618 121.300 0.029 0.000 2.968 372 W HA 0.459 5.119 4.660 -0.000 0.000 0.253 372 W C -0.197 176.307 176.519 -0.026 0.000 1.150 372 W CA -0.268 57.115 57.345 0.064 0.000 1.463 372 W CB 0.848 30.407 29.460 0.165 0.000 0.906 372 W HN -0.147 nan 8.180 nan 0.000 0.650 373 K N -0.278 120.105 120.400 -0.028 0.000 2.495 373 K HA 0.252 4.572 4.320 -0.000 0.000 0.268 373 K C -0.257 176.279 176.600 -0.107 0.000 1.008 373 K CA -0.620 55.537 56.287 -0.217 0.000 0.882 373 K CB 1.023 33.346 32.500 -0.295 0.000 1.443 373 K HN -0.283 nan 8.250 nan 0.000 0.447 374 T N -0.018 114.486 114.554 -0.083 0.000 2.724 374 T HA -0.010 4.340 4.350 -0.000 0.000 0.324 374 T C 1.300 176.002 174.700 0.004 0.000 1.071 374 T CA 0.351 62.444 62.100 -0.011 0.000 1.061 374 T CB 0.409 69.312 68.868 0.058 0.000 0.990 374 T HN 0.646 nan 8.240 nan 0.000 0.543 375 R N 0.381 120.827 120.500 -0.089 0.000 2.307 375 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 375 R C 0.794 176.812 176.300 -0.469 0.000 1.000 375 R CA 0.556 56.509 56.100 -0.245 0.000 1.023 375 R CB -0.152 29.905 30.300 -0.404 0.000 0.908 375 R HN 0.700 nan 8.270 nan 0.000 0.473 376 W N 0.401 121.610 121.300 -0.152 0.000 3.086 376 W HA 0.286 4.946 4.660 -0.000 0.000 0.436 376 W C -0.728 175.534 176.519 -0.427 0.000 0.939 376 W CA -0.997 55.987 57.345 -0.601 0.000 2.108 376 W CB 0.331 29.479 29.460 -0.519 0.000 1.093 376 W HN -0.008 nan 8.180 nan 0.000 0.783 377 Y N 0.893 121.206 120.300 0.021 0.000 2.346 377 Y HA 0.488 5.038 4.550 -0.000 0.000 0.332 377 Y C -0.345 175.726 175.900 0.284 0.000 0.985 377 Y CA -1.086 57.097 58.100 0.140 0.000 1.112 377 Y CB 1.477 39.966 38.460 0.048 0.000 1.170 377 Y HN -0.263 nan 8.280 nan 0.000 0.447 378 S N 7.126 122.813 115.700 -0.020 0.000 2.462 378 S HA 0.513 4.983 4.470 -0.000 0.000 0.294 378 S C -0.167 174.417 174.600 -0.028 0.000 1.144 378 S CA -0.879 57.344 58.200 0.039 0.000 1.088 378 S CB 0.210 63.431 63.200 0.035 0.000 1.009 378 S HN 0.675 nan 8.310 nan 0.000 0.484 379 M N 3.953 123.592 119.600 0.065 0.000 2.245 379 M HA 0.097 4.577 4.480 -0.000 0.000 0.312 379 M C 1.402 177.635 176.300 -0.110 0.000 1.070 379 M CA 0.603 55.940 55.300 0.062 0.000 1.162 379 M CB -0.033 32.592 32.600 0.041 0.000 1.448 379 M HN 0.807 nan 8.290 nan 0.000 0.446 380 K N 0.982 121.158 120.400 -0.373 0.000 2.214 380 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 380 K C -0.021 176.374 176.600 -0.343 0.000 1.049 380 K CA 0.907 56.684 56.287 -0.850 0.000 0.978 380 K CB 0.692 32.245 32.500 -1.579 0.000 0.842 380 K HN 0.514 nan 8.250 nan 0.000 0.474 381 K N 0.306 120.569 120.400 -0.227 0.000 2.469 381 K HA 0.315 4.635 4.320 -0.000 0.000 0.254 381 K C -1.467 175.059 176.600 -0.124 0.000 0.939 381 K CA -0.686 55.523 56.287 -0.130 0.000 0.812 381 K CB 2.437 34.849 32.500 -0.146 0.000 1.301 381 K HN -0.148 nan 8.250 nan 0.000 0.433 382 T N 0.846 115.326 114.554 -0.124 0.000 2.956 382 T HA 0.448 4.798 4.350 -0.000 0.000 0.312 382 T C -1.437 173.152 174.700 -0.184 0.000 1.151 382 T CA -0.476 61.529 62.100 -0.158 0.000 1.024 382 T CB 1.893 70.679 68.868 -0.137 0.000 1.140 382 T HN 0.509 nan 8.240 nan 0.000 0.473 383 T N 3.391 117.809 114.554 -0.227 0.000 3.071 383 T HA 0.498 4.848 4.350 -0.000 0.000 0.311 383 T C -0.904 173.609 174.700 -0.311 0.000 1.042 383 T CA -0.600 61.345 62.100 -0.259 0.000 1.028 383 T CB 1.061 69.784 68.868 -0.241 0.000 1.068 383 T HN 0.449 nan 8.240 nan 0.000 0.451 384 M N 4.352 123.703 119.600 -0.415 0.000 2.078 384 M HA 0.441 4.921 4.480 -0.000 0.000 0.320 384 M C -0.422 175.493 176.300 -0.642 0.000 0.969 384 M CA -0.730 54.214 55.300 -0.594 0.000 0.929 384 M CB 1.421 33.469 32.600 -0.919 0.000 1.504 384 M HN 0.492 nan 8.290 nan 0.000 0.419 385 K N 4.117 124.349 120.400 -0.282 0.000 2.435 385 K HA 0.895 5.215 4.320 -0.000 0.000 0.251 385 K C -1.115 175.682 176.600 0.329 0.000 0.954 385 K CA -0.939 55.374 56.287 0.044 0.000 0.820 385 K CB 2.469 35.003 32.500 0.056 0.000 1.292 385 K HN 0.747 nan 8.250 nan 0.000 0.436 386 I N -0.802 120.054 120.570 0.478 0.000 2.740 386 I HA 0.707 4.877 4.170 -0.000 0.000 0.303 386 I C -0.900 175.442 176.117 0.376 0.000 1.044 386 I CA -1.260 60.322 61.300 0.471 0.000 1.064 386 I CB 1.895 40.149 38.000 0.424 0.000 1.249 386 I HN 0.808 nan 8.210 nan 0.000 0.433 387 I N 3.718 124.374 120.570 0.144 0.000 2.841 387 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 387 I C -2.768 173.175 176.117 -0.289 0.000 1.304 387 I CA -2.257 58.868 61.300 -0.292 0.000 1.019 387 I CB 3.349 40.635 38.000 -1.191 0.000 1.282 387 I HN 0.402 nan 8.210 nan 0.000 0.432 388 P HA 0.070 nan 4.420 nan 0.000 0.263 388 P C 0.201 177.359 177.300 -0.237 0.000 1.195 388 P CA 0.384 63.102 63.100 -0.637 0.000 0.762 388 P CB 0.224 31.581 31.700 -0.571 0.000 0.799 389 F N 4.338 124.134 119.950 -0.258 0.000 2.192 389 F HA -0.328 4.199 4.527 -0.000 0.000 0.301 389 F C 1.739 177.461 175.800 -0.130 0.000 1.079 389 F CA 1.520 59.438 58.000 -0.136 0.000 1.303 389 F CB -0.065 38.902 39.000 -0.056 0.000 1.024 389 F HN 0.365 nan 8.300 nan 0.000 0.494 390 N N 0.232 118.818 118.700 -0.190 0.000 2.519 390 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 390 N C 1.409 176.758 175.510 -0.268 0.000 1.062 390 N CA 0.959 53.854 53.050 -0.260 0.000 0.910 390 N CB -0.464 37.924 38.487 -0.166 0.000 0.958 390 N HN 0.163 nan 8.380 nan 0.000 0.445 391 R N -0.358 119.983 120.500 -0.266 0.000 2.223 391 R HA 0.293 4.633 4.340 -0.000 0.000 0.198 391 R C 1.475 177.638 176.300 -0.228 0.000 0.984 391 R CA 0.068 56.017 56.100 -0.252 0.000 1.018 391 R CB -0.372 29.738 30.300 -0.317 0.000 0.945 391 R HN 0.225 nan 8.270 nan 0.000 0.479 392 L N 1.061 122.140 121.223 -0.240 0.000 2.622 392 L HA 0.052 4.392 4.340 -0.000 0.000 0.233 392 L C -0.603 176.148 176.870 -0.199 0.000 1.156 392 L CA 1.304 56.059 54.840 -0.143 0.000 0.866 392 L CB -1.107 40.958 42.059 0.011 0.000 0.980 392 L HN 0.356 nan 8.230 nan 0.000 0.448 393 T N 0.000 114.396 114.554 -0.263 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 61.972 62.100 -0.214 0.000 1.349 393 T CB 0.000 68.794 68.868 -0.123 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658