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 1eqn_1_A DATA FIRST_RESID 113 DATA SEQUENCE RQTLYQLXDG LNTFYQQSLQ QPVATSARQY LEKRGLSHEV IARFAIGFAP DATA SEQUENCE PGWDNVLKRF GGNPENRQSL IDAGXLVTND QGRSYDRFRE RVXFPIRDKR DATA SEQUENCE GRVIGFGGRV LGNDTPKYLN SPETDIFHKG RQLYGLYEAQ QDNAEPNRLL DATA SEQUENCE VVEGYXDVVA LAQYGINYAV ASLGTSTTAD HIQLLFRATN NVICCYDGDR DATA SEQUENCE AGRDAAWRAL ETALPYXTDG RQLRFXFLPD GEDPDTLVRK EGKEAFEARX DATA SEQUENCE EQAXPLSAFL FNSLXPQVDL STPDGRARLS TLALPLISQV PGETLRIYLR DATA SEQUENCE QELGNKLGIL DDSQL 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 113 R HA 0.000 nan 4.340 nan 0.000 0.208 113 R C 0.000 176.221 176.300 -0.131 0.000 0.893 113 R CA 0.000 55.999 56.100 -0.169 0.000 0.921 113 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 114 Q N -0.562 119.250 119.800 0.019 0.000 2.217 114 Q HA 0.184 4.523 4.340 -0.002 0.000 0.217 114 Q C 0.066 176.128 176.000 0.104 0.000 0.844 114 Q CA 0.730 56.619 55.803 0.143 0.000 0.957 114 Q CB 0.917 29.720 28.738 0.108 0.000 1.127 114 Q HN 0.199 nan 8.270 nan 0.000 0.503 115 T N 0.805 115.383 114.554 0.039 0.000 3.042 115 T HA 0.047 4.396 4.350 -0.002 0.000 0.245 115 T C 1.474 176.187 174.700 0.022 0.000 1.029 115 T CA -0.122 61.999 62.100 0.034 0.000 1.120 115 T CB 0.142 69.019 68.868 0.016 0.000 0.917 115 T HN 0.165 nan 8.240 nan 0.000 0.467 116 L N 0.636 121.835 121.223 -0.040 0.000 2.046 116 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 116 L C 1.874 178.739 176.870 -0.008 0.000 1.077 116 L CA 1.905 56.704 54.840 -0.068 0.000 0.747 116 L CB -0.994 40.965 42.059 -0.168 0.000 0.896 116 L HN 0.403 nan 8.230 nan 0.000 0.432 117 Y N 0.438 120.728 120.300 -0.017 0.000 2.114 117 Y HA -0.286 4.262 4.550 -0.002 0.000 0.284 117 Y C 2.762 178.645 175.900 -0.028 0.000 1.143 117 Y CA 1.285 59.365 58.100 -0.032 0.000 1.135 117 Y CB -0.038 38.403 38.460 -0.031 0.000 0.980 117 Y HN 0.318 nan 8.280 nan 0.000 0.499 118 Q N -0.231 119.668 119.800 0.166 0.000 2.500 118 Q HA -0.101 4.238 4.340 -0.002 0.000 0.213 118 Q C 0.305 176.351 176.000 0.078 0.000 0.974 118 Q CA 0.107 55.967 55.803 0.094 0.000 0.918 118 Q CB 0.035 28.820 28.738 0.078 0.000 0.980 118 Q HN 0.257 nan 8.270 nan 0.000 0.505 122 G N 1.280 110.099 108.800 0.032 0.000 2.421 122 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.216 122 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.216 122 G C 1.488 176.335 174.900 -0.090 0.000 1.171 122 G CA 1.263 46.420 45.100 0.095 0.000 0.775 122 G HN 0.252 nan 8.290 nan 0.000 0.543 123 L N 1.239 122.182 121.223 -0.466 0.000 2.012 123 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 123 L C 2.566 179.108 176.870 -0.546 0.000 1.073 123 L CA 1.701 56.032 54.840 -0.847 0.000 0.748 123 L CB -0.793 40.746 42.059 -0.866 0.000 0.891 123 L HN 0.326 nan 8.230 nan 0.000 0.431 124 N N -0.905 117.810 118.700 0.025 0.000 2.104 124 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 124 N C 1.600 177.190 175.510 0.134 0.000 1.024 124 N CA 2.029 55.245 53.050 0.277 0.000 0.853 124 N CB 0.113 38.772 38.487 0.286 0.000 1.008 124 N HN 0.373 nan 8.380 nan 0.000 0.424 125 T N 0.665 115.274 114.554 0.091 0.000 2.701 125 T HA -0.116 4.233 4.350 -0.002 0.000 0.263 125 T C 1.538 176.324 174.700 0.143 0.000 1.040 125 T CA 1.100 63.267 62.100 0.112 0.000 1.147 125 T CB -0.608 68.332 68.868 0.121 0.000 0.865 125 T HN 0.308 nan 8.240 nan 0.000 0.426 126 F N 1.435 121.380 119.950 -0.008 0.000 2.065 126 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 126 F C 1.999 177.829 175.800 0.050 0.000 1.112 126 F CA 1.153 59.163 58.000 0.017 0.000 1.212 126 F CB -1.019 37.999 39.000 0.029 0.000 0.975 126 F HN 0.306 nan 8.300 nan 0.000 0.476 127 Y N 0.087 120.246 120.300 -0.234 0.000 2.165 127 Y HA -0.291 4.258 4.550 -0.002 0.000 0.286 127 Y C 2.792 178.590 175.900 -0.171 0.000 1.155 127 Y CA 1.242 59.135 58.100 -0.346 0.000 1.164 127 Y CB -0.620 37.705 38.460 -0.224 0.000 0.978 127 Y HN 0.202 nan 8.280 nan 0.000 0.513 128 Q N -0.048 119.812 119.800 0.100 0.000 2.167 128 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 128 Q C 2.095 178.119 176.000 0.039 0.000 0.970 128 Q CA 1.229 57.074 55.803 0.069 0.000 0.855 128 Q CB -0.007 28.776 28.738 0.076 0.000 0.911 128 Q HN 0.634 nan 8.270 nan 0.000 0.438 129 Q N -0.615 119.203 119.800 0.029 0.000 2.049 129 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 129 Q C 2.225 178.228 176.000 0.004 0.000 0.971 129 Q CA 1.295 57.117 55.803 0.033 0.000 0.833 129 Q CB 0.059 28.843 28.738 0.076 0.000 0.896 129 Q HN 0.195 nan 8.270 nan 0.000 0.434 130 S N 1.556 117.216 115.700 -0.066 0.000 2.392 130 S HA -0.178 4.291 4.470 -0.002 0.000 0.232 130 S C 1.808 176.429 174.600 0.035 0.000 1.041 130 S CA 0.932 59.108 58.200 -0.039 0.000 1.026 130 S CB -0.351 62.747 63.200 -0.170 0.000 0.845 130 S HN 0.328 nan 8.310 nan 0.000 0.465 131 L N 1.201 122.448 121.223 0.039 0.000 2.187 131 L HA -0.168 4.171 4.340 -0.002 0.000 0.213 131 L C 2.097 178.934 176.870 -0.055 0.000 1.100 131 L CA 1.278 56.112 54.840 -0.010 0.000 0.765 131 L CB -0.280 41.786 42.059 0.012 0.000 0.904 131 L HN 0.343 nan 8.230 nan 0.000 0.437 132 Q N -0.699 119.087 119.800 -0.022 0.000 2.331 132 Q HA 0.017 4.356 4.340 -0.002 0.000 0.203 132 Q C 0.734 176.718 176.000 -0.027 0.000 0.944 132 Q CA 0.421 56.211 55.803 -0.022 0.000 0.892 132 Q CB -0.045 28.693 28.738 0.000 0.000 0.983 132 Q HN 0.490 nan 8.270 nan 0.000 0.482 133 Q N 0.829 120.616 119.800 -0.022 0.000 2.407 133 Q HA 0.095 4.434 4.340 -0.002 0.000 0.214 133 Q C -1.379 174.593 176.000 -0.048 0.000 1.043 133 Q CA -1.503 54.291 55.803 -0.014 0.000 0.983 133 Q CB -0.407 28.343 28.738 0.020 0.000 1.211 133 Q HN 0.017 nan 8.270 nan 0.000 0.564 134 P HA -0.101 nan 4.420 nan 0.000 0.219 134 P C 1.247 178.504 177.300 -0.071 0.000 1.150 134 P CA 1.235 64.306 63.100 -0.049 0.000 0.814 134 P CB 0.032 31.717 31.700 -0.025 0.000 0.787 135 V N -2.487 117.400 119.914 -0.045 0.000 3.186 135 V HA 0.069 4.188 4.120 -0.002 0.000 0.270 135 V C 1.999 177.970 176.094 -0.206 0.000 1.149 135 V CA 1.613 63.891 62.300 -0.037 0.000 1.160 135 V CB -1.855 30.014 31.823 0.076 0.000 0.758 135 V HN 0.053 nan 8.190 nan 0.000 0.516 136 A N -0.354 122.267 122.820 -0.332 0.000 2.387 136 A HA 0.232 4.551 4.320 -0.002 0.000 0.234 136 A C 1.913 179.233 177.584 -0.440 0.000 1.253 136 A CA 0.731 52.341 52.037 -0.712 0.000 0.894 136 A CB -0.614 18.044 19.000 -0.569 0.000 0.963 136 A HN 0.480 nan 8.150 nan 0.000 0.508 137 T N 0.582 114.984 114.554 -0.253 0.000 2.624 137 T HA -0.190 4.159 4.350 -0.002 0.000 0.268 137 T C 2.225 176.838 174.700 -0.145 0.000 1.041 137 T CA 2.275 64.281 62.100 -0.157 0.000 1.159 137 T CB -0.290 68.518 68.868 -0.100 0.000 0.863 137 T HN 0.518 nan 8.240 nan 0.000 0.434 138 S N 1.415 117.025 115.700 -0.151 0.000 2.368 138 S HA -0.056 4.413 4.470 -0.002 0.000 0.225 138 S C 2.610 177.161 174.600 -0.080 0.000 1.030 138 S CA 0.973 59.120 58.200 -0.090 0.000 0.999 138 S CB -0.732 62.424 63.200 -0.073 0.000 0.844 138 S HN 0.611 nan 8.310 nan 0.000 0.459 139 A N 2.055 124.731 122.820 -0.239 0.000 1.892 139 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 139 A C 2.201 179.765 177.584 -0.034 0.000 1.188 139 A CA 1.698 53.627 52.037 -0.180 0.000 0.631 139 A CB -0.562 18.044 19.000 -0.657 0.000 0.822 139 A HN 0.416 nan 8.150 nan 0.000 0.447 140 R N -1.252 119.177 120.500 -0.118 0.000 2.066 140 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 140 R C 2.583 178.865 176.300 -0.029 0.000 1.131 140 R CA 1.550 57.610 56.100 -0.067 0.000 0.955 140 R CB -0.386 29.863 30.300 -0.085 0.000 0.851 140 R HN 0.701 nan 8.270 nan 0.000 0.432 141 Q N -0.594 119.194 119.800 -0.020 0.000 2.173 141 Q HA -0.270 4.069 4.340 -0.002 0.000 0.208 141 Q C 1.846 177.874 176.000 0.046 0.000 0.989 141 Q CA 2.093 57.899 55.803 0.005 0.000 0.872 141 Q CB -0.169 28.573 28.738 0.006 0.000 0.909 141 Q HN 0.391 nan 8.270 nan 0.000 0.420 142 Y N 0.304 120.585 120.300 -0.031 0.000 2.153 142 Y HA -0.142 4.407 4.550 -0.002 0.000 0.289 142 Y C 1.715 177.622 175.900 0.011 0.000 1.127 142 Y CA 1.247 59.344 58.100 -0.005 0.000 1.131 142 Y CB -0.449 38.012 38.460 0.001 0.000 0.995 142 Y HN 0.015 nan 8.280 nan 0.000 0.505 143 L N 0.697 121.721 121.223 -0.332 0.000 2.081 143 L HA -0.258 4.080 4.340 -0.002 0.000 0.212 143 L C 2.641 179.360 176.870 -0.251 0.000 1.080 143 L CA 2.114 56.728 54.840 -0.377 0.000 0.754 143 L CB -0.606 41.374 42.059 -0.132 0.000 0.893 143 L HN 0.439 nan 8.230 nan 0.000 0.433 144 E N 0.773 120.885 120.200 -0.147 0.000 2.046 144 E HA -0.282 4.067 4.350 -0.002 0.000 0.190 144 E C 2.236 178.781 176.600 -0.092 0.000 0.982 144 E CA 1.169 57.515 56.400 -0.090 0.000 0.800 144 E CB -0.024 29.646 29.700 -0.050 0.000 0.756 144 E HN 0.307 nan 8.360 nan 0.000 0.449 145 K N 0.488 120.835 120.400 -0.088 0.000 2.218 145 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 145 K C 1.715 178.274 176.600 -0.069 0.000 1.046 145 K CA 1.221 57.478 56.287 -0.050 0.000 0.933 145 K CB 0.004 32.508 32.500 0.006 0.000 0.728 145 K HN 0.044 nan 8.250 nan 0.000 0.454 146 R N -0.548 119.854 120.500 -0.162 0.000 2.356 146 R HA 0.055 4.394 4.340 -0.002 0.000 0.234 146 R C 0.466 176.729 176.300 -0.061 0.000 0.929 146 R CA 0.507 56.535 56.100 -0.120 0.000 1.084 146 R CB 0.384 30.549 30.300 -0.224 0.000 1.105 146 R HN 0.451 nan 8.270 nan 0.000 0.515 147 G N 1.679 110.443 108.800 -0.060 0.000 2.249 147 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.273 147 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.273 147 G C 0.007 174.880 174.900 -0.045 0.000 1.036 147 G CA -0.078 44.997 45.100 -0.041 0.000 0.824 147 G HN 0.251 nan 8.290 nan 0.000 0.504 148 L N 2.037 123.226 121.223 -0.056 0.000 2.268 148 L HA 0.387 4.726 4.340 -0.002 0.000 0.289 148 L C 1.399 178.258 176.870 -0.018 0.000 1.064 148 L CA -0.125 54.694 54.840 -0.034 0.000 0.824 148 L CB 0.920 42.954 42.059 -0.042 0.000 1.202 148 L HN 0.459 nan 8.230 nan 0.000 0.433 149 S N 1.266 116.956 115.700 -0.017 0.000 2.573 149 S HA -0.049 4.420 4.470 -0.002 0.000 0.277 149 S C 1.502 176.106 174.600 0.007 0.000 1.346 149 S CA -0.325 57.884 58.200 0.015 0.000 1.034 149 S CB 0.568 63.751 63.200 -0.028 0.000 0.879 149 S HN 0.770 nan 8.310 nan 0.000 0.528 150 H N 0.569 119.630 119.070 -0.015 0.000 2.457 150 H HA -0.114 4.441 4.556 -0.002 0.000 0.297 150 H C 1.554 176.888 175.328 0.010 0.000 1.092 150 H CA 1.827 57.871 56.048 -0.007 0.000 1.309 150 H CB -0.526 29.228 29.762 -0.013 0.000 1.382 150 H HN 0.828 nan 8.280 nan 0.000 0.535 151 E N 1.119 120.823 120.200 -0.826 0.000 2.006 151 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 151 E C 2.587 179.083 176.600 -0.174 0.000 0.993 151 E CA 1.583 57.651 56.400 -0.554 0.000 0.808 151 E CB -0.053 29.355 29.700 -0.485 0.000 0.764 151 E HN 0.184 nan 8.360 nan 0.000 0.449 152 V N 1.711 121.582 119.914 -0.072 0.000 2.277 152 V HA -0.361 3.758 4.120 -0.002 0.000 0.253 152 V C 2.337 178.554 176.094 0.206 0.000 1.067 152 V CA 1.806 64.181 62.300 0.125 0.000 1.047 152 V CB -0.697 31.204 31.823 0.129 0.000 0.649 152 V HN 0.394 nan 8.190 nan 0.000 0.447 153 I N 0.508 121.132 120.570 0.089 0.000 2.151 153 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 153 I C 2.678 178.853 176.117 0.096 0.000 1.080 153 I CA 2.325 63.677 61.300 0.087 0.000 1.339 153 I CB -1.768 36.256 38.000 0.039 0.000 1.039 153 I HN 0.379 nan 8.210 nan 0.000 0.409 154 A N 0.617 123.460 122.820 0.038 0.000 1.898 154 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 154 A C 2.513 180.095 177.584 -0.003 0.000 1.181 154 A CA 1.580 53.627 52.037 0.016 0.000 0.620 154 A CB -0.684 18.305 19.000 -0.018 0.000 0.819 154 A HN 0.357 nan 8.150 nan 0.000 0.442 155 R N -1.569 118.908 120.500 -0.038 0.000 2.139 155 R HA -0.161 4.178 4.340 -0.002 0.000 0.243 155 R C 0.628 176.710 176.300 -0.364 0.000 1.145 155 R CA 2.031 58.000 56.100 -0.218 0.000 0.976 155 R CB -0.320 29.810 30.300 -0.284 0.000 0.866 155 R HN 0.499 nan 8.270 nan 0.000 0.449 156 F N -0.723 119.241 119.950 0.024 0.000 2.661 156 F HA 0.424 4.950 4.527 -0.002 0.000 0.306 156 F C 0.830 176.649 175.800 0.032 0.000 1.094 156 F CA 0.134 58.165 58.000 0.052 0.000 1.254 156 F CB 0.780 39.864 39.000 0.139 0.000 1.040 156 F HN 0.091 nan 8.300 nan 0.000 0.562 157 A N 0.867 123.767 122.820 0.133 0.000 2.783 157 A HA -0.275 4.044 4.320 -0.002 0.000 0.292 157 A C 0.512 178.137 177.584 0.070 0.000 1.495 157 A CA 0.234 52.320 52.037 0.082 0.000 0.787 157 A CB -2.739 16.295 19.000 0.057 0.000 1.017 157 A HN 0.386 nan 8.150 nan 0.000 0.516 158 I N -0.370 120.225 120.570 0.041 0.000 2.710 158 I HA 0.320 4.489 4.170 -0.002 0.000 0.286 158 I C 1.334 177.409 176.117 -0.069 0.000 1.181 158 I CA 1.163 62.391 61.300 -0.120 0.000 1.430 158 I CB 0.746 38.602 38.000 -0.240 0.000 1.367 158 I HN 0.531 nan 8.210 nan 0.000 0.577 159 G N 5.431 114.178 108.800 -0.088 0.000 3.176 159 G HA2 0.668 4.627 3.960 -0.002 0.000 0.272 159 G HA3 0.668 4.627 3.960 -0.002 0.000 0.272 159 G C -1.820 173.075 174.900 -0.009 0.000 1.349 159 G CA -0.373 44.728 45.100 0.002 0.000 0.953 159 G HN 0.403 nan 8.290 nan 0.000 0.559 160 F N 0.237 120.080 119.950 -0.178 0.000 2.574 160 F HA 0.672 5.198 4.527 -0.002 0.000 0.313 160 F C -0.222 175.420 175.800 -0.264 0.000 1.130 160 F CA -1.066 56.802 58.000 -0.221 0.000 0.936 160 F CB 1.925 40.842 39.000 -0.139 0.000 1.219 160 F HN 0.674 nan 8.300 nan 0.000 0.445 161 A N 7.562 129.735 122.820 -1.078 0.000 2.279 161 A HA 0.671 4.990 4.320 -0.002 0.000 0.306 161 A C -2.737 174.269 177.584 -0.962 0.000 1.300 161 A CA -1.675 49.900 52.037 -0.770 0.000 0.925 161 A CB -0.306 18.292 19.000 -0.671 0.000 1.152 161 A HN 0.488 nan 8.150 nan 0.000 0.544 162 P HA 0.173 nan 4.420 nan 0.000 0.271 162 P C -2.419 174.842 177.300 -0.064 0.000 1.233 162 P CA -0.882 62.162 63.100 -0.093 0.000 0.789 162 P CB -0.001 31.801 31.700 0.171 0.000 0.951 163 P HA 0.252 nan 4.420 nan 0.000 0.273 163 P C 0.067 177.325 177.300 -0.071 0.000 1.250 163 P CA 0.513 63.585 63.100 -0.047 0.000 0.793 163 P CB 0.266 31.952 31.700 -0.023 0.000 1.011 164 G N 0.440 109.105 108.800 -0.225 0.000 2.619 164 G HA2 0.011 3.970 3.960 -0.002 0.000 0.686 164 G HA3 0.011 3.970 3.960 -0.002 0.000 0.686 164 G C -1.110 173.698 174.900 -0.154 0.000 1.256 164 G CA -0.381 44.527 45.100 -0.319 0.000 0.826 164 G HN 0.554 nan 8.290 nan 0.000 0.619 165 W N 0.242 121.599 121.300 0.095 0.000 1.894 165 W HA 0.602 5.261 4.660 -0.002 0.000 0.342 165 W C 0.308 176.919 176.519 0.153 0.000 0.861 165 W CA -0.893 56.541 57.345 0.147 0.000 2.584 165 W CB -0.430 29.129 29.460 0.165 0.000 1.373 165 W HN 0.701 nan 8.180 nan 0.000 0.599 166 D N -2.229 118.398 120.400 0.378 0.000 2.567 166 D HA -0.002 4.637 4.640 -0.002 0.000 0.268 166 D C 0.907 177.306 176.300 0.165 0.000 1.448 166 D CA -0.144 54.012 54.000 0.260 0.000 0.811 166 D CB -0.846 40.098 40.800 0.240 0.000 1.192 166 D HN -0.127 nan 8.370 nan 0.000 0.488 167 N N 0.821 119.630 118.700 0.180 0.000 2.058 167 N HA -0.088 4.651 4.740 -0.002 0.000 0.191 167 N C 1.722 177.240 175.510 0.012 0.000 1.037 167 N CA 1.314 54.434 53.050 0.116 0.000 0.848 167 N CB 0.136 38.804 38.487 0.302 0.000 1.021 167 N HN 0.086 nan 8.380 nan 0.000 0.422 168 V N 2.058 122.055 119.914 0.138 0.000 2.591 168 V HA -0.029 4.090 4.120 -0.002 0.000 0.249 168 V C 2.307 178.536 176.094 0.225 0.000 1.053 168 V CA 0.497 62.929 62.300 0.219 0.000 1.068 168 V CB -0.237 31.636 31.823 0.082 0.000 0.689 168 V HN 0.303 nan 8.190 nan 0.000 0.462 169 L N -0.012 121.296 121.223 0.142 0.000 2.131 169 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 169 L C 2.262 179.168 176.870 0.059 0.000 1.092 169 L CA 2.041 56.944 54.840 0.105 0.000 0.759 169 L CB -0.454 41.675 42.059 0.116 0.000 0.903 169 L HN 0.357 nan 8.230 nan 0.000 0.435 170 K N -0.761 119.652 120.400 0.022 0.000 2.078 170 K HA -0.012 4.307 4.320 -0.002 0.000 0.203 170 K C 2.007 178.510 176.600 -0.161 0.000 1.043 170 K CA 0.427 56.685 56.287 -0.047 0.000 0.960 170 K CB 0.097 32.571 32.500 -0.043 0.000 0.761 170 K HN 0.227 nan 8.250 nan 0.000 0.448 171 R N -0.324 120.000 120.500 -0.294 0.000 2.237 171 R HA -0.042 4.297 4.340 -0.002 0.000 0.219 171 R C 0.790 176.463 176.300 -1.044 0.000 1.080 171 R CA 1.123 56.781 56.100 -0.738 0.000 0.995 171 R CB 0.127 29.755 30.300 -1.120 0.000 0.875 171 R HN 0.196 nan 8.270 nan 0.000 0.462 172 F N -3.609 116.247 119.950 -0.156 0.000 2.964 172 F HA 0.294 4.820 4.527 -0.002 0.000 0.371 172 F C 1.835 177.592 175.800 -0.071 0.000 1.026 172 F CA -0.272 57.661 58.000 -0.113 0.000 1.106 172 F CB -0.026 38.898 39.000 -0.127 0.000 1.135 172 F HN -0.111 nan 8.300 nan 0.000 0.557 173 G N 0.440 109.303 108.800 0.106 0.000 2.712 173 G HA2 0.127 4.086 3.960 -0.002 0.000 0.212 173 G HA3 0.127 4.086 3.960 -0.002 0.000 0.212 173 G C 1.824 176.737 174.900 0.022 0.000 1.142 173 G CA 0.689 45.826 45.100 0.062 0.000 0.789 173 G HN 0.431 nan 8.290 nan 0.000 0.535 174 G N 1.011 109.805 108.800 -0.009 0.000 2.719 174 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 174 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 174 G C 0.894 175.789 174.900 -0.008 0.000 1.234 174 G CA 0.678 45.765 45.100 -0.022 0.000 0.788 174 G HN 0.577 nan 8.290 nan 0.000 0.619 175 N N 1.530 120.227 118.700 -0.004 0.000 2.427 175 N HA 0.137 4.876 4.740 -0.002 0.000 0.269 175 N C -1.518 173.998 175.510 0.009 0.000 1.235 175 N CA -1.162 51.889 53.050 0.002 0.000 0.934 175 N CB 1.396 39.886 38.487 0.004 0.000 1.121 175 N HN -0.037 nan 8.380 nan 0.000 0.480 176 P HA -0.203 nan 4.420 nan 0.000 0.217 176 P C 1.088 178.393 177.300 0.008 0.000 1.148 176 P CA 1.648 64.752 63.100 0.007 0.000 0.834 176 P CB 0.147 31.849 31.700 0.004 0.000 0.783 177 E N 0.087 120.291 120.200 0.007 0.000 2.031 177 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 177 E C 1.853 178.459 176.600 0.010 0.000 0.994 177 E CA 1.653 58.057 56.400 0.006 0.000 0.800 177 E CB -1.794 27.909 29.700 0.005 0.000 0.752 177 E HN 0.315 nan 8.360 nan 0.000 0.447 178 N N -0.122 118.588 118.700 0.017 0.000 2.244 178 N HA -0.120 4.618 4.740 -0.002 0.000 0.183 178 N C 1.901 177.428 175.510 0.028 0.000 1.016 178 N CA 1.160 54.225 53.050 0.026 0.000 0.866 178 N CB -0.284 38.230 38.487 0.044 0.000 0.980 178 N HN 0.503 nan 8.380 nan 0.000 0.430 179 R N 0.911 121.427 120.500 0.027 0.000 2.127 179 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 179 R C 1.831 178.140 176.300 0.015 0.000 1.134 179 R CA 1.213 57.328 56.100 0.025 0.000 0.975 179 R CB 0.169 30.481 30.300 0.020 0.000 0.865 179 R HN 0.146 nan 8.270 nan 0.000 0.447 180 Q N 0.036 119.842 119.800 0.010 0.000 2.008 180 Q HA -0.024 4.315 4.340 -0.002 0.000 0.196 180 Q C 2.156 178.159 176.000 0.005 0.000 0.973 180 Q CA 1.882 57.688 55.803 0.006 0.000 0.826 180 Q CB -0.187 28.553 28.738 0.004 0.000 0.894 180 Q HN 0.313 nan 8.270 nan 0.000 0.439 181 S N 1.474 117.176 115.700 0.003 0.000 2.389 181 S HA -0.198 4.271 4.470 -0.002 0.000 0.231 181 S C 1.837 176.440 174.600 0.004 0.000 1.052 181 S CA 1.211 59.410 58.200 -0.002 0.000 1.053 181 S CB -0.323 62.873 63.200 -0.006 0.000 0.886 181 S HN 0.194 nan 8.310 nan 0.000 0.456 182 L N 0.921 122.148 121.223 0.007 0.000 2.275 182 L HA 0.116 4.455 4.340 -0.002 0.000 0.215 182 L C 1.901 178.780 176.870 0.015 0.000 1.119 182 L CA 1.127 55.970 54.840 0.005 0.000 0.790 182 L CB -0.779 41.282 42.059 0.003 0.000 0.919 182 L HN 0.375 nan 8.230 nan 0.000 0.443 183 I N -1.064 119.512 120.570 0.010 0.000 2.339 183 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 183 I C 1.497 177.626 176.117 0.020 0.000 1.096 183 I CA 0.687 61.991 61.300 0.007 0.000 1.408 183 I CB -0.358 37.640 38.000 -0.003 0.000 1.092 183 I HN 0.151 nan 8.210 nan 0.000 0.423 184 D N 1.540 121.952 120.400 0.019 0.000 2.378 184 D HA -0.055 4.584 4.640 -0.002 0.000 0.222 184 D C 1.748 178.076 176.300 0.046 0.000 0.980 184 D CA 0.815 54.831 54.000 0.026 0.000 0.907 184 D CB 0.174 40.982 40.800 0.014 0.000 0.899 184 D HN 0.330 nan 8.370 nan 0.000 0.527 185 A N 0.082 122.935 122.820 0.055 0.000 2.267 185 A HA 0.504 4.823 4.320 -0.002 0.000 0.213 185 A C 1.270 178.935 177.584 0.134 0.000 1.192 185 A CA 0.727 52.817 52.037 0.088 0.000 0.851 185 A CB 0.085 19.124 19.000 0.065 0.000 0.881 185 A HN 0.259 nan 8.150 nan 0.000 0.494 189 V N -0.323 119.383 119.914 -0.346 0.000 3.007 189 V HA 0.616 4.735 4.120 -0.002 0.000 0.311 189 V C -0.603 175.306 176.094 -0.308 0.000 1.120 189 V CA -0.580 61.503 62.300 -0.361 0.000 0.980 189 V CB 2.313 33.825 31.823 -0.520 0.000 1.033 189 V HN 0.748 nan 8.190 nan 0.000 0.429 190 T N 3.391 117.876 114.554 -0.116 0.000 2.809 190 T HA 0.339 4.688 4.350 -0.002 0.000 0.296 190 T C 0.019 174.751 174.700 0.054 0.000 1.015 190 T CA -0.405 61.689 62.100 -0.009 0.000 0.954 190 T CB 0.219 69.080 68.868 -0.012 0.000 0.950 190 T HN 0.962 nan 8.240 nan 0.000 0.450 191 N N 2.501 121.284 118.700 0.139 0.000 2.347 191 N HA 0.139 4.878 4.740 -0.002 0.000 0.253 191 N C 0.324 175.855 175.510 0.035 0.000 1.274 191 N CA -0.686 52.431 53.050 0.112 0.000 0.941 191 N CB 0.717 39.253 38.487 0.082 0.000 1.200 191 N HN 0.173 nan 8.380 nan 0.000 0.514 192 D N -0.392 120.016 120.400 0.014 0.000 2.116 192 D HA -0.235 4.404 4.640 -0.002 0.000 0.193 192 D C 2.341 178.636 176.300 -0.008 0.000 0.998 192 D CA 2.309 56.310 54.000 0.000 0.000 0.836 192 D CB -1.040 39.755 40.800 -0.008 0.000 0.951 192 D HN 0.796 nan 8.370 nan 0.000 0.449 193 Q N 0.160 119.947 119.800 -0.022 0.000 2.443 193 Q HA 0.157 4.496 4.340 -0.002 0.000 0.213 193 Q C 1.885 177.874 176.000 -0.018 0.000 0.982 193 Q CA 1.920 57.706 55.803 -0.028 0.000 0.894 193 Q CB -0.946 27.761 28.738 -0.052 0.000 0.947 193 Q HN 0.515 nan 8.270 nan 0.000 0.480 194 G N -0.928 107.869 108.800 -0.006 0.000 2.176 194 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.253 194 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.253 194 G C 0.448 175.351 174.900 0.006 0.000 0.979 194 G CA 0.247 45.348 45.100 0.001 0.000 0.641 194 G HN 0.667 nan 8.290 nan 0.000 0.530 195 R N 1.134 121.635 120.500 0.001 0.000 2.390 195 R HA 0.609 4.948 4.340 -0.002 0.000 0.291 195 R C 0.254 176.595 176.300 0.069 0.000 1.070 195 R CA 0.373 56.476 56.100 0.006 0.000 1.014 195 R CB 0.733 31.005 30.300 -0.048 0.000 1.007 195 R HN 0.200 nan 8.270 nan 0.000 0.466 196 S N 3.123 118.863 115.700 0.067 0.000 2.578 196 S HA 0.550 5.019 4.470 -0.002 0.000 0.283 196 S C -1.239 173.456 174.600 0.158 0.000 1.195 196 S CA -0.610 57.638 58.200 0.078 0.000 1.050 196 S CB 0.878 64.089 63.200 0.019 0.000 1.012 196 S HN 0.551 nan 8.310 nan 0.000 0.511 197 Y N -1.513 118.774 120.300 -0.023 0.000 2.638 197 Y HA 0.590 5.139 4.550 -0.002 0.000 0.335 197 Y C -1.292 174.664 175.900 0.094 0.000 1.155 197 Y CA -1.576 56.535 58.100 0.020 0.000 1.046 197 Y CB 0.100 38.506 38.460 -0.091 0.000 1.303 197 Y HN 0.358 nan 8.280 nan 0.000 0.460 198 D N 1.269 121.828 120.400 0.266 0.000 2.488 198 D HA 0.126 4.765 4.640 -0.002 0.000 0.238 198 D C 0.800 177.173 176.300 0.121 0.000 1.138 198 D CA 0.280 54.398 54.000 0.198 0.000 0.873 198 D CB 1.216 42.194 40.800 0.297 0.000 1.183 198 D HN 0.673 nan 8.370 nan 0.000 0.458 199 R N 1.812 122.349 120.500 0.062 0.000 2.112 199 R HA 0.113 4.452 4.340 -0.002 0.000 0.216 199 R C -0.083 176.158 176.300 -0.098 0.000 1.080 199 R CA 0.710 56.787 56.100 -0.038 0.000 0.996 199 R CB 0.117 30.414 30.300 -0.005 0.000 0.902 199 R HN 0.324 nan 8.270 nan 0.000 0.449 200 F N 1.982 121.929 119.950 -0.005 0.000 2.334 200 F HA 0.472 4.998 4.527 -0.002 0.000 0.367 200 F C -0.217 175.532 175.800 -0.084 0.000 1.115 200 F CA -0.493 57.463 58.000 -0.073 0.000 1.116 200 F CB 1.151 40.039 39.000 -0.185 0.000 1.230 200 F HN -0.158 nan 8.300 nan 0.000 0.484 201 R N 1.695 122.203 120.500 0.013 0.000 2.686 201 R HA 0.412 4.750 4.340 -0.002 0.000 0.286 201 R C -0.484 175.725 176.300 -0.152 0.000 0.969 201 R CA -1.184 54.888 56.100 -0.046 0.000 0.898 201 R CB 1.688 32.002 30.300 0.023 0.000 1.183 201 R HN 0.593 nan 8.270 nan 0.000 0.456 202 E N 1.429 121.461 120.200 -0.280 0.000 2.228 202 E HA -0.272 4.077 4.350 -0.002 0.000 0.213 202 E C -1.019 175.447 176.600 -0.224 0.000 1.282 202 E CA 0.879 57.121 56.400 -0.263 0.000 0.707 202 E CB -0.778 28.893 29.700 -0.048 0.000 1.150 202 E HN 0.407 nan 8.360 nan 0.000 0.362 203 R N -0.579 119.678 120.500 -0.406 0.000 2.621 203 R HA 0.481 4.820 4.340 -0.002 0.000 0.284 203 R C -0.114 176.074 176.300 -0.186 0.000 0.998 203 R CA -0.940 55.054 56.100 -0.176 0.000 0.895 203 R CB 1.835 32.098 30.300 -0.063 0.000 1.195 203 R HN -0.088 nan 8.270 nan 0.000 0.450 207 P HA 0.397 nan 4.420 nan 0.000 0.275 207 P C -0.476 176.731 177.300 -0.155 0.000 1.228 207 P CA -0.061 62.878 63.100 -0.269 0.000 0.786 207 P CB 1.769 33.320 31.700 -0.249 0.000 0.927 208 I N 2.949 123.295 120.570 -0.373 0.000 2.362 208 I HA 0.405 4.574 4.170 -0.002 0.000 0.289 208 I C 0.799 176.715 176.117 -0.336 0.000 0.994 208 I CA -0.639 60.529 61.300 -0.219 0.000 1.158 208 I CB 1.435 39.302 38.000 -0.221 0.000 1.315 208 I HN 0.148 nan 8.210 nan 0.000 0.451 209 R N 3.762 124.085 120.500 -0.295 0.000 2.637 209 R HA 0.391 4.730 4.340 -0.002 0.000 0.291 209 R C -0.882 175.233 176.300 -0.309 0.000 0.963 209 R CA -0.968 54.881 56.100 -0.419 0.000 0.901 209 R CB 1.794 31.649 30.300 -0.741 0.000 1.160 209 R HN 0.626 nan 8.270 nan 0.000 0.457 210 D N 1.104 121.341 120.400 -0.272 0.000 2.447 210 D HA 0.015 4.654 4.640 -0.002 0.000 0.265 210 D C 0.807 177.060 176.300 -0.078 0.000 1.250 210 D CA -0.532 53.399 54.000 -0.115 0.000 1.046 210 D CB 0.607 41.365 40.800 -0.069 0.000 1.095 210 D HN 0.364 nan 8.370 nan 0.000 0.555 211 K N -0.424 119.993 120.400 0.028 0.000 2.001 211 K HA -0.242 4.077 4.320 -0.002 0.000 0.214 211 K C 2.157 178.840 176.600 0.139 0.000 1.050 211 K CA 1.499 57.854 56.287 0.113 0.000 0.934 211 K CB -0.073 32.459 32.500 0.054 0.000 0.718 211 K HN 0.261 nan 8.250 nan 0.000 0.443 212 R N -1.517 118.989 120.500 0.010 0.000 2.117 212 R HA -0.123 4.215 4.340 -0.002 0.000 0.243 212 R C 1.665 177.955 176.300 -0.017 0.000 1.143 212 R CA 1.613 57.702 56.100 -0.019 0.000 0.968 212 R CB -0.128 30.112 30.300 -0.101 0.000 0.863 212 R HN 0.664 nan 8.270 nan 0.000 0.444 213 G N -0.676 107.984 108.800 -0.233 0.000 2.551 213 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.186 213 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.186 213 G C -0.436 174.128 174.900 -0.560 0.000 1.002 213 G CA -0.255 44.530 45.100 -0.525 0.000 0.723 213 G HN 0.270 nan 8.290 nan 0.000 0.481 214 R N 1.148 121.396 120.500 -0.419 0.000 2.543 214 R HA 0.567 4.906 4.340 -0.002 0.000 0.277 214 R C -0.031 176.054 176.300 -0.358 0.000 1.074 214 R CA -0.379 55.498 56.100 -0.371 0.000 1.076 214 R CB 1.315 31.330 30.300 -0.476 0.000 0.993 214 R HN 0.075 nan 8.270 nan 0.000 0.459 215 V N 4.441 124.181 119.914 -0.291 0.000 2.637 215 V HA 0.035 4.154 4.120 -0.002 0.000 0.296 215 V C 1.466 177.404 176.094 -0.260 0.000 1.046 215 V CA 0.188 62.284 62.300 -0.340 0.000 1.066 215 V CB 0.775 32.395 31.823 -0.339 0.000 0.968 215 V HN 0.924 nan 8.190 nan 0.000 0.483 216 I N 1.008 121.357 120.570 -0.370 0.000 4.557 216 I HA 0.721 4.890 4.170 -0.002 0.000 0.333 216 I C 0.569 176.323 176.117 -0.606 0.000 1.332 216 I CA 0.103 61.236 61.300 -0.277 0.000 1.240 216 I CB 0.870 38.800 38.000 -0.117 0.000 1.312 216 I HN 0.658 nan 8.210 nan 0.000 0.457 217 G N 0.766 109.033 108.800 -0.887 0.000 2.506 217 G HA2 0.607 4.565 3.960 -0.002 0.000 0.292 217 G HA3 0.607 4.565 3.960 -0.002 0.000 0.292 217 G C -2.048 172.303 174.900 -0.914 0.000 1.425 217 G CA -0.504 44.005 45.100 -0.985 0.000 0.788 217 G HN 0.017 nan 8.290 nan 0.000 0.490 218 F N -0.807 118.948 119.950 -0.326 0.000 2.613 218 F HA 0.759 5.285 4.527 -0.002 0.000 0.314 218 F C 0.544 176.295 175.800 -0.083 0.000 1.075 218 F CA -0.503 57.344 58.000 -0.254 0.000 0.945 218 F CB 3.004 41.708 39.000 -0.495 0.000 1.310 218 F HN 0.758 nan 8.300 nan 0.000 0.467 219 G N 0.125 109.031 108.800 0.176 0.000 2.683 219 G HA2 0.568 4.527 3.960 -0.002 0.000 0.299 219 G HA3 0.568 4.527 3.960 -0.002 0.000 0.299 219 G C -1.264 173.824 174.900 0.313 0.000 1.432 219 G CA -0.857 44.367 45.100 0.207 0.000 0.978 219 G HN 0.922 nan 8.290 nan 0.000 0.513 220 G N 1.124 110.217 108.800 0.488 0.000 2.609 220 G HA2 0.599 4.558 3.960 -0.002 0.000 0.308 220 G HA3 0.599 4.558 3.960 -0.002 0.000 0.308 220 G C -0.567 174.502 174.900 0.281 0.000 1.369 220 G CA -0.837 44.507 45.100 0.406 0.000 0.958 220 G HN 0.723 nan 8.290 nan 0.000 0.499 221 R N 2.365 122.996 120.500 0.218 0.000 2.474 221 R HA 0.605 4.944 4.340 -0.002 0.000 0.295 221 R C -0.348 175.890 176.300 -0.102 0.000 0.980 221 R CA -0.504 55.537 56.100 -0.098 0.000 0.934 221 R CB 1.439 31.634 30.300 -0.175 0.000 1.101 221 R HN 0.283 nan 8.270 nan 0.000 0.469 222 V N 5.591 125.385 119.914 -0.200 0.000 2.881 222 V HA 0.039 4.158 4.120 -0.002 0.000 0.303 222 V C 1.504 177.481 176.094 -0.195 0.000 1.070 222 V CA -0.164 62.046 62.300 -0.151 0.000 1.074 222 V CB 1.355 33.093 31.823 -0.141 0.000 1.012 222 V HN 0.864 nan 8.190 nan 0.000 0.482 223 L N 1.821 122.965 121.223 -0.132 0.000 2.130 223 L HA 0.204 4.543 4.340 -0.002 0.000 0.200 223 L C 1.860 178.623 176.870 -0.178 0.000 1.075 223 L CA 1.435 56.164 54.840 -0.184 0.000 0.768 223 L CB -0.409 41.628 42.059 -0.036 0.000 0.933 223 L HN 0.897 nan 8.230 nan 0.000 0.451 224 G N -1.078 107.659 108.800 -0.104 0.000 2.580 224 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.225 224 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.225 224 G C 0.468 175.315 174.900 -0.088 0.000 1.521 224 G CA -0.153 44.898 45.100 -0.082 0.000 1.068 224 G HN 0.186 nan 8.290 nan 0.000 0.564 225 N N 0.061 118.724 118.700 -0.061 0.000 2.235 225 N HA 0.031 4.770 4.740 -0.002 0.000 0.209 225 N C -0.242 175.240 175.510 -0.047 0.000 1.122 225 N CA -0.225 52.793 53.050 -0.053 0.000 0.845 225 N CB 0.017 38.482 38.487 -0.036 0.000 1.004 225 N HN 0.274 nan 8.380 nan 0.000 0.499 226 D N 0.389 120.758 120.400 -0.052 0.000 2.352 226 D HA -0.012 4.627 4.640 -0.002 0.000 0.238 226 D C 0.216 176.489 176.300 -0.046 0.000 1.286 226 D CA 0.762 54.736 54.000 -0.043 0.000 0.923 226 D CB 1.184 41.958 40.800 -0.043 0.000 1.146 226 D HN 0.140 nan 8.370 nan 0.000 0.471 227 T N -0.563 113.971 114.554 -0.033 0.000 2.912 227 T HA 0.570 4.919 4.350 -0.002 0.000 0.299 227 T C -2.651 172.034 174.700 -0.025 0.000 1.052 227 T CA -1.291 60.792 62.100 -0.027 0.000 0.996 227 T CB 1.636 70.497 68.868 -0.012 0.000 1.070 227 T HN 0.155 nan 8.240 nan 0.000 0.465 228 P HA 0.361 nan 4.420 nan 0.000 0.277 228 P C 0.626 177.901 177.300 -0.041 0.000 1.240 228 P CA -0.683 62.409 63.100 -0.014 0.000 0.798 228 P CB 1.496 33.201 31.700 0.009 0.000 0.979 229 K N 0.751 121.130 120.400 -0.035 0.000 1.969 229 K HA -0.123 4.196 4.320 -0.002 0.000 0.216 229 K C 0.155 176.591 176.600 -0.274 0.000 1.048 229 K CA 1.380 57.566 56.287 -0.168 0.000 0.948 229 K CB -0.285 32.149 32.500 -0.110 0.000 0.726 229 K HN 0.437 nan 8.250 nan 0.000 0.442 230 Y N -0.272 120.043 120.300 0.024 0.000 2.387 230 Y HA 0.459 5.008 4.550 -0.002 0.000 0.330 230 Y C -0.486 175.460 175.900 0.075 0.000 1.133 230 Y CA -1.059 57.089 58.100 0.080 0.000 1.152 230 Y CB 1.433 39.935 38.460 0.070 0.000 1.215 230 Y HN 0.016 nan 8.280 nan 0.000 0.466 231 L N 3.649 125.041 121.223 0.282 0.000 2.436 231 L HA 0.546 4.885 4.340 -0.002 0.000 0.268 231 L C -1.622 175.480 176.870 0.386 0.000 0.974 231 L CA -0.656 54.288 54.840 0.174 0.000 0.826 231 L CB 1.604 43.580 42.059 -0.138 0.000 1.291 231 L HN 0.639 nan 8.230 nan 0.000 0.406 232 N N 2.408 121.315 118.700 0.345 0.000 2.284 232 N HA 0.432 5.171 4.740 -0.002 0.000 0.300 232 N C -0.878 174.913 175.510 0.468 0.000 1.047 232 N CA -0.629 52.686 53.050 0.442 0.000 0.821 232 N CB 2.065 40.766 38.487 0.355 0.000 1.337 232 N HN 0.570 nan 8.380 nan 0.000 0.482 233 S N 2.267 118.288 115.700 0.535 0.000 2.563 233 S HA 0.167 4.636 4.470 -0.002 0.000 0.284 233 S C -1.885 172.972 174.600 0.428 0.000 1.331 233 S CA -0.533 57.951 58.200 0.473 0.000 1.047 233 S CB 0.172 63.577 63.200 0.341 0.000 0.859 233 S HN 0.444 nan 8.310 nan 0.000 0.514 234 P HA 0.207 nan 4.420 nan 0.000 0.275 234 P C -0.294 177.130 177.300 0.208 0.000 1.266 234 P CA -0.490 62.737 63.100 0.212 0.000 0.793 234 P CB 0.462 32.249 31.700 0.145 0.000 1.074 235 E N -0.765 119.464 120.200 0.048 0.000 2.373 235 E HA 0.393 4.742 4.350 -0.002 0.000 0.263 235 E C 0.064 176.645 176.600 -0.032 0.000 1.073 235 E CA -0.018 56.322 56.400 -0.099 0.000 0.894 235 E CB 0.602 30.250 29.700 -0.086 0.000 1.008 235 E HN 0.546 nan 8.360 nan 0.000 0.420 236 T N -2.779 111.683 114.554 -0.153 0.000 2.762 236 T HA 0.305 4.654 4.350 -0.002 0.000 0.301 236 T C 0.058 174.546 174.700 -0.353 0.000 1.299 236 T CA -0.348 61.675 62.100 -0.128 0.000 1.005 236 T CB 0.971 69.837 68.868 -0.003 0.000 1.377 236 T HN 0.358 nan 8.240 nan 0.000 0.504 237 D N -0.251 120.057 120.400 -0.154 0.000 2.396 237 D HA 0.383 5.022 4.640 -0.002 0.000 0.255 237 D C 1.090 177.319 176.300 -0.117 0.000 1.224 237 D CA 0.656 54.602 54.000 -0.090 0.000 0.894 237 D CB -0.602 40.194 40.800 -0.006 0.000 0.939 237 D HN 0.760 nan 8.370 nan 0.000 0.506 238 I N -3.288 117.179 120.570 -0.172 0.000 5.144 238 I HA 0.319 4.488 4.170 -0.002 0.000 0.368 238 I C -1.120 175.036 176.117 0.066 0.000 1.191 238 I CA -0.126 61.134 61.300 -0.067 0.000 1.502 238 I CB 1.154 39.065 38.000 -0.148 0.000 1.842 238 I HN 0.122 nan 8.210 nan 0.000 0.617 239 F N 3.670 123.456 119.950 -0.273 0.000 2.745 239 F HA 0.528 5.054 4.527 -0.002 0.000 0.343 239 F C -1.519 174.100 175.800 -0.301 0.000 1.196 239 F CA -0.620 57.267 58.000 -0.189 0.000 1.021 239 F CB 0.700 39.645 39.000 -0.091 0.000 1.297 239 F HN -0.026 nan 8.300 nan 0.000 0.486 240 H N 6.644 125.584 119.070 -0.216 0.000 2.718 240 H HA 0.312 4.867 4.556 -0.002 0.000 0.295 240 H C 0.879 175.978 175.328 -0.381 0.000 1.051 240 H CA -0.396 55.468 56.048 -0.306 0.000 1.260 240 H CB 1.788 31.478 29.762 -0.120 0.000 1.403 240 H HN 0.667 nan 8.280 nan 0.000 0.488 241 K N 2.117 122.249 120.400 -0.448 0.000 2.032 241 K HA -0.183 4.136 4.320 -0.002 0.000 0.218 241 K C 2.074 178.652 176.600 -0.035 0.000 1.054 241 K CA 1.766 57.904 56.287 -0.249 0.000 0.941 241 K CB -0.195 32.197 32.500 -0.179 0.000 0.720 241 K HN 0.622 nan 8.250 nan 0.000 0.449 242 G N 1.131 109.924 108.800 -0.012 0.000 2.479 242 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 242 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 242 G C 1.065 175.773 174.900 -0.320 0.000 1.115 242 G CA 0.543 45.641 45.100 -0.003 0.000 0.757 242 G HN 0.303 nan 8.290 nan 0.000 0.560 243 R N -0.628 119.758 120.500 -0.190 0.000 2.586 243 R HA 0.341 4.680 4.340 -0.002 0.000 0.306 243 R C -0.249 175.970 176.300 -0.135 0.000 1.079 243 R CA -0.095 55.894 56.100 -0.185 0.000 1.083 243 R CB 0.396 30.663 30.300 -0.056 0.000 1.306 243 R HN 0.184 nan 8.270 nan 0.000 0.567 244 Q N 0.546 120.253 119.800 -0.156 0.000 2.418 244 Q HA 0.518 4.856 4.340 -0.002 0.000 0.282 244 Q C -1.726 174.340 176.000 0.110 0.000 1.044 244 Q CA -0.422 55.395 55.803 0.024 0.000 0.813 244 Q CB 2.446 31.284 28.738 0.166 0.000 1.428 244 Q HN 0.110 nan 8.270 nan 0.000 0.402 245 L N 2.295 123.607 121.223 0.148 0.000 2.406 245 L HA 0.471 4.810 4.340 -0.002 0.000 0.272 245 L C -1.074 175.925 176.870 0.215 0.000 0.980 245 L CA -1.062 53.901 54.840 0.205 0.000 0.831 245 L CB 1.369 43.516 42.059 0.148 0.000 1.253 245 L HN 0.697 nan 8.230 nan 0.000 0.406 246 Y N 2.743 123.144 120.300 0.168 0.000 2.526 246 Y HA 0.320 4.869 4.550 -0.002 0.000 0.330 246 Y C 1.301 177.313 175.900 0.188 0.000 1.156 246 Y CA 1.514 59.725 58.100 0.185 0.000 1.419 246 Y CB 1.048 39.636 38.460 0.215 0.000 1.250 246 Y HN 0.813 nan 8.280 nan 0.000 0.540 247 G N 4.548 113.110 108.800 -0.397 0.000 2.179 247 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 247 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 247 G C 0.904 175.795 174.900 -0.014 0.000 0.977 247 G CA 0.442 45.479 45.100 -0.105 0.000 0.641 247 G HN 0.742 nan 8.290 nan 0.000 0.533 248 L N -0.878 120.351 121.223 0.010 0.000 2.027 248 L HA 0.027 4.366 4.340 -0.002 0.000 0.206 248 L C 2.466 179.334 176.870 -0.003 0.000 1.074 248 L CA 2.376 57.228 54.840 0.019 0.000 0.745 248 L CB -0.436 41.647 42.059 0.041 0.000 0.898 248 L HN 0.450 nan 8.230 nan 0.000 0.433 249 Y N 1.609 121.845 120.300 -0.106 0.000 2.030 249 Y HA -0.352 4.197 4.550 -0.002 0.000 0.274 249 Y C 2.613 178.421 175.900 -0.153 0.000 1.153 249 Y CA 2.321 60.346 58.100 -0.123 0.000 1.115 249 Y CB -0.508 37.865 38.460 -0.145 0.000 0.969 249 Y HN 0.330 nan 8.280 nan 0.000 0.488 250 E N 0.543 120.567 120.200 -0.293 0.000 2.219 250 E HA -0.235 4.114 4.350 -0.002 0.000 0.198 250 E C 2.240 178.618 176.600 -0.369 0.000 0.998 250 E CA 1.286 57.402 56.400 -0.474 0.000 0.818 250 E CB -0.859 28.500 29.700 -0.568 0.000 0.741 250 E HN 0.614 nan 8.360 nan 0.000 0.477 251 A N 1.542 124.231 122.820 -0.219 0.000 1.898 251 A HA -0.101 4.218 4.320 -0.002 0.000 0.214 251 A C 2.071 179.571 177.584 -0.140 0.000 1.183 251 A CA 0.705 52.670 52.037 -0.119 0.000 0.622 251 A CB -0.297 18.691 19.000 -0.020 0.000 0.824 251 A HN 0.149 nan 8.150 nan 0.000 0.444 252 Q N -0.510 119.185 119.800 -0.174 0.000 2.515 252 Q HA -0.037 4.302 4.340 -0.002 0.000 0.214 252 Q C 1.365 177.228 176.000 -0.228 0.000 0.971 252 Q CA 0.281 55.988 55.803 -0.160 0.000 0.952 252 Q CB 0.116 28.783 28.738 -0.119 0.000 0.999 252 Q HN 0.564 nan 8.270 nan 0.000 0.524 253 Q N 0.040 119.652 119.800 -0.314 0.000 2.259 253 Q HA -0.052 4.287 4.340 -0.002 0.000 0.201 253 Q C 1.199 177.080 176.000 -0.198 0.000 0.938 253 Q CA 0.835 56.444 55.803 -0.324 0.000 0.872 253 Q CB 0.330 28.792 28.738 -0.461 0.000 0.971 253 Q HN 0.397 nan 8.270 nan 0.000 0.494 254 D N 0.944 121.245 120.400 -0.165 0.000 2.091 254 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 254 D C 0.190 176.443 176.300 -0.077 0.000 0.980 254 D CA 0.852 54.789 54.000 -0.103 0.000 0.831 254 D CB 0.092 40.849 40.800 -0.073 0.000 0.987 254 D HN 0.242 nan 8.370 nan 0.000 0.460 255 N N -0.677 117.980 118.700 -0.072 0.000 2.296 255 N HA 0.420 5.159 4.740 -0.002 0.000 0.294 255 N C 0.051 175.522 175.510 -0.065 0.000 1.033 255 N CA -0.363 52.654 53.050 -0.056 0.000 0.839 255 N CB 2.610 41.074 38.487 -0.038 0.000 1.395 255 N HN -0.108 nan 8.380 nan 0.000 0.479 256 A N 1.386 124.172 122.820 -0.057 0.000 2.016 256 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 256 A C 0.488 178.049 177.584 -0.039 0.000 1.162 256 A CA 1.182 53.187 52.037 -0.053 0.000 0.662 256 A CB 0.210 19.184 19.000 -0.043 0.000 0.812 256 A HN 0.585 nan 8.150 nan 0.000 0.450 257 E N 0.548 120.727 120.200 -0.035 0.000 2.795 257 E HA 0.290 4.639 4.350 -0.002 0.000 0.226 257 E C -2.829 173.749 176.600 -0.036 0.000 1.088 257 E CA -1.920 54.463 56.400 -0.028 0.000 0.812 257 E CB 0.757 30.445 29.700 -0.020 0.000 1.328 257 E HN 0.221 nan 8.360 nan 0.000 0.410 258 P HA 0.073 nan 4.420 nan 0.000 0.265 258 P C 0.896 178.145 177.300 -0.085 0.000 1.193 258 P CA -0.132 62.933 63.100 -0.059 0.000 0.765 258 P CB 0.741 32.412 31.700 -0.048 0.000 0.823 259 N N 2.647 121.279 118.700 -0.113 0.000 2.205 259 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 259 N C 0.674 176.089 175.510 -0.157 0.000 1.015 259 N CA 1.295 54.271 53.050 -0.123 0.000 0.862 259 N CB -0.061 38.343 38.487 -0.139 0.000 0.986 259 N HN 0.590 nan 8.380 nan 0.000 0.429 260 R N -1.467 118.887 120.500 -0.242 0.000 2.712 260 R HA 0.529 4.868 4.340 -0.002 0.000 0.272 260 R C -1.678 174.468 176.300 -0.256 0.000 1.032 260 R CA -0.711 55.238 56.100 -0.252 0.000 0.874 260 R CB 1.023 31.139 30.300 -0.307 0.000 1.256 260 R HN -0.159 nan 8.270 nan 0.000 0.468 261 L N 1.570 122.704 121.223 -0.148 0.000 2.408 261 L HA 0.542 4.881 4.340 -0.002 0.000 0.268 261 L C -1.308 175.576 176.870 0.023 0.000 0.986 261 L CA -1.314 53.518 54.840 -0.013 0.000 0.820 261 L CB 2.247 44.266 42.059 -0.067 0.000 1.303 261 L HN 0.517 nan 8.230 nan 0.000 0.411 262 L N 3.578 124.905 121.223 0.174 0.000 2.296 262 L HA 0.565 4.904 4.340 -0.002 0.000 0.286 262 L C -0.733 176.139 176.870 0.004 0.000 1.023 262 L CA -0.269 54.630 54.840 0.098 0.000 0.812 262 L CB 1.816 44.005 42.059 0.217 0.000 1.223 262 L HN 0.274 nan 8.230 nan 0.000 0.421 263 V N 6.388 126.247 119.914 -0.091 0.000 2.318 263 V HA 0.444 4.563 4.120 -0.002 0.000 0.271 263 V C 0.183 176.159 176.094 -0.197 0.000 1.030 263 V CA -0.508 61.711 62.300 -0.135 0.000 0.844 263 V CB 1.065 32.777 31.823 -0.185 0.000 1.015 263 V HN 0.650 nan 8.190 nan 0.000 0.460 264 V N 1.694 121.520 119.914 -0.147 0.000 3.211 264 V HA 0.546 4.665 4.120 -0.002 0.000 0.319 264 V C 1.168 177.135 176.094 -0.212 0.000 1.096 264 V CA -0.391 61.800 62.300 -0.181 0.000 1.029 264 V CB 1.771 33.523 31.823 -0.119 0.000 1.137 264 V HN 0.730 nan 8.190 nan 0.000 0.453 265 E N 1.343 121.403 120.200 -0.233 0.000 1.998 265 E HA 0.039 4.388 4.350 -0.002 0.000 0.196 265 E C 0.917 177.363 176.600 -0.257 0.000 1.003 265 E CA 1.476 57.732 56.400 -0.239 0.000 0.829 265 E CB -0.321 29.246 29.700 -0.222 0.000 0.777 265 E HN 0.966 nan 8.360 nan 0.000 0.460 266 G N -1.122 107.484 108.800 -0.324 0.000 2.568 266 G HA2 0.401 4.360 3.960 -0.002 0.000 0.313 266 G HA3 0.401 4.360 3.960 -0.002 0.000 0.313 266 G C -0.720 173.911 174.900 -0.448 0.000 1.227 266 G CA -0.340 44.461 45.100 -0.498 0.000 0.979 266 G HN 0.295 nan 8.290 nan 0.000 0.486 270 V N 1.589 121.465 119.914 -0.064 0.000 2.343 270 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 270 V C 2.514 178.575 176.094 -0.055 0.000 1.051 270 V CA 1.629 63.949 62.300 0.032 0.000 1.036 270 V CB -0.304 31.686 31.823 0.278 0.000 0.654 270 V HN 0.077 nan 8.190 nan 0.000 0.451 271 V N 0.043 119.843 119.914 -0.189 0.000 2.379 271 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 271 V C 2.671 178.694 176.094 -0.117 0.000 1.044 271 V CA 1.674 63.766 62.300 -0.347 0.000 1.036 271 V CB -1.056 30.600 31.823 -0.279 0.000 0.664 271 V HN 0.536 nan 8.190 nan 0.000 0.453 272 A N 0.330 123.100 122.820 -0.085 0.000 1.859 272 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 272 A C 2.214 179.775 177.584 -0.038 0.000 1.198 272 A CA 2.136 54.142 52.037 -0.052 0.000 0.629 272 A CB -0.727 18.203 19.000 -0.116 0.000 0.830 272 A HN 0.487 nan 8.150 nan 0.000 0.446 273 L N -0.769 120.371 121.223 -0.138 0.000 2.079 273 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 273 L C 3.090 179.938 176.870 -0.036 0.000 1.081 273 L CA 1.076 55.806 54.840 -0.185 0.000 0.752 273 L CB -0.660 41.246 42.059 -0.254 0.000 0.896 273 L HN 0.467 nan 8.230 nan 0.000 0.433 274 A N -0.263 122.575 122.820 0.030 0.000 1.940 274 A HA -0.305 4.014 4.320 -0.002 0.000 0.219 274 A C 2.229 179.882 177.584 0.115 0.000 1.176 274 A CA 1.998 54.114 52.037 0.131 0.000 0.631 274 A CB -0.552 18.669 19.000 0.367 0.000 0.814 274 A HN 0.417 nan 8.150 nan 0.000 0.446 275 Q N -1.609 118.269 119.800 0.129 0.000 2.364 275 Q HA -0.109 4.230 4.340 -0.002 0.000 0.207 275 Q C 0.354 176.351 176.000 -0.004 0.000 0.970 275 Q CA 1.367 57.218 55.803 0.080 0.000 0.888 275 Q CB -0.429 28.367 28.738 0.097 0.000 0.951 275 Q HN 0.734 nan 8.270 nan 0.000 0.469 276 Y N -1.572 118.680 120.300 -0.081 0.000 2.607 276 Y HA 0.406 4.955 4.550 -0.002 0.000 0.266 276 Y C 1.380 177.236 175.900 -0.073 0.000 1.178 276 Y CA 0.028 58.077 58.100 -0.085 0.000 1.226 276 Y CB 0.725 39.107 38.460 -0.129 0.000 1.144 276 Y HN 0.160 nan 8.280 nan 0.000 0.528 277 G N 0.159 108.985 108.800 0.042 0.000 2.225 277 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.254 277 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.254 277 G C 0.283 175.169 174.900 -0.025 0.000 0.988 277 G CA 0.032 45.142 45.100 0.016 0.000 0.625 277 G HN 0.208 nan 8.290 nan 0.000 0.527 278 I N 3.168 123.681 120.570 -0.095 0.000 2.349 278 I HA 0.119 4.288 4.170 -0.002 0.000 0.302 278 I C 0.376 176.270 176.117 -0.372 0.000 1.180 278 I CA 0.126 61.215 61.300 -0.351 0.000 1.405 278 I CB -0.560 37.213 38.000 -0.378 0.000 1.474 278 I HN 0.411 nan 8.210 nan 0.000 0.632 279 N N 6.906 125.442 118.700 -0.274 0.000 3.271 279 N HA 0.033 4.771 4.740 -0.002 0.000 0.303 279 N C -0.309 175.202 175.510 0.001 0.000 1.415 279 N CA -0.473 52.523 53.050 -0.089 0.000 1.159 279 N CB 0.139 38.625 38.487 -0.001 0.000 1.432 279 N HN 0.657 nan 8.380 nan 0.000 0.521 280 Y N -3.414 116.909 120.300 0.039 0.000 3.075 280 Y HA 0.540 5.089 4.550 -0.002 0.000 0.270 280 Y C -0.295 175.619 175.900 0.023 0.000 1.071 280 Y CA -1.496 56.613 58.100 0.015 0.000 1.269 280 Y CB -0.583 37.876 38.460 -0.002 0.000 1.291 280 Y HN 0.272 nan 8.280 nan 0.000 0.613 281 A N 1.530 124.353 122.820 0.004 0.000 2.302 281 A HA 0.885 5.204 4.320 -0.002 0.000 0.285 281 A C -0.024 177.619 177.584 0.098 0.000 1.105 281 A CA 0.068 52.129 52.037 0.040 0.000 0.816 281 A CB 0.938 19.921 19.000 -0.029 0.000 1.067 281 A HN 0.972 nan 8.150 nan 0.000 0.489 282 V N -2.476 117.489 119.914 0.085 0.000 3.147 282 V HA 0.966 5.085 4.120 -0.002 0.000 0.306 282 V C -0.279 175.872 176.094 0.095 0.000 1.209 282 V CA -0.294 62.078 62.300 0.120 0.000 1.023 282 V CB 1.154 33.026 31.823 0.083 0.000 1.059 282 V HN 1.989 nan 8.190 nan 0.000 0.435 283 A N 1.584 124.506 122.820 0.171 0.000 2.469 283 A HA 0.950 5.269 4.320 -0.002 0.000 0.299 283 A C -0.085 177.567 177.584 0.115 0.000 1.098 283 A CA -0.156 51.936 52.037 0.091 0.000 0.737 283 A CB 1.891 20.930 19.000 0.066 0.000 1.312 283 A HN 2.120 nan 8.150 nan 0.000 0.414 284 S N 0.648 116.348 115.700 0.000 0.000 2.404 284 S HA 0.392 4.861 4.470 -0.002 0.000 0.309 284 S C -0.104 174.508 174.600 0.019 0.000 1.076 284 S CA -0.340 57.847 58.200 -0.022 0.000 1.095 284 S CB 0.526 63.605 63.200 -0.202 0.000 0.972 284 S HN 0.880 nan 8.310 nan 0.000 0.484 285 L N 4.247 125.560 121.223 0.150 0.000 2.873 285 L HA 0.457 4.796 4.340 -0.002 0.000 0.252 285 L C 0.654 177.590 176.870 0.110 0.000 1.266 285 L CA 0.486 55.427 54.840 0.168 0.000 1.111 285 L CB -0.937 41.315 42.059 0.321 0.000 1.440 285 L HN 1.005 nan 8.230 nan 0.000 0.427 286 G N -3.076 105.745 108.800 0.035 0.000 2.731 286 G HA2 0.405 4.364 3.960 -0.002 0.000 0.309 286 G HA3 0.405 4.364 3.960 -0.002 0.000 0.309 286 G C 0.486 175.368 174.900 -0.029 0.000 1.273 286 G CA 0.219 45.330 45.100 0.019 0.000 0.798 286 G HN 0.099 nan 8.290 nan 0.000 0.509 287 T N -1.361 113.183 114.554 -0.016 0.000 2.569 287 T HA 0.435 4.784 4.350 -0.002 0.000 0.263 287 T C 1.506 176.185 174.700 -0.035 0.000 1.074 287 T CA 3.599 65.688 62.100 -0.019 0.000 1.176 287 T CB -0.796 68.074 68.868 0.003 0.000 0.863 287 T HN 1.815 nan 8.240 nan 0.000 0.410 288 S N -0.955 114.719 115.700 -0.043 0.000 2.998 288 S HA 0.664 5.133 4.470 -0.002 0.000 0.323 288 S C -0.101 174.401 174.600 -0.163 0.000 1.141 288 S CA -0.072 58.098 58.200 -0.051 0.000 0.873 288 S CB 0.507 63.720 63.200 0.022 0.000 1.315 288 S HN 0.341 nan 8.310 nan 0.000 0.637 289 T N 2.365 116.846 114.554 -0.122 0.000 2.837 289 T HA 0.638 4.987 4.350 -0.002 0.000 0.285 289 T C 0.397 175.049 174.700 -0.079 0.000 0.984 289 T CA 0.022 61.988 62.100 -0.224 0.000 1.049 289 T CB 1.002 69.821 68.868 -0.082 0.000 0.947 289 T HN 0.913 nan 8.240 nan 0.000 0.472 290 T N -0.960 113.584 114.554 -0.017 0.000 2.807 290 T HA 0.722 5.070 4.350 -0.002 0.000 0.277 290 T C 1.598 176.354 174.700 0.092 0.000 1.006 290 T CA -0.362 61.813 62.100 0.124 0.000 1.006 290 T CB 1.101 70.108 68.868 0.232 0.000 1.274 290 T HN 0.406 nan 8.240 nan 0.000 0.569 291 A N 0.508 123.349 122.820 0.035 0.000 1.898 291 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 291 A C 1.922 179.386 177.584 -0.201 0.000 1.181 291 A CA 1.729 53.691 52.037 -0.124 0.000 0.620 291 A CB -1.222 17.790 19.000 0.020 0.000 0.819 291 A HN 0.879 nan 8.150 nan 0.000 0.442 292 D N -0.474 119.886 120.400 -0.066 0.000 2.104 292 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 292 D C 1.766 177.988 176.300 -0.130 0.000 0.994 292 D CA 1.549 55.487 54.000 -0.104 0.000 0.830 292 D CB -0.676 40.056 40.800 -0.113 0.000 0.959 292 D HN 0.621 nan 8.370 nan 0.000 0.452 293 H N 0.418 119.443 119.070 -0.076 0.000 2.319 293 H HA -0.077 4.478 4.556 -0.002 0.000 0.299 293 H C 2.434 177.700 175.328 -0.103 0.000 1.092 293 H CA 0.743 56.752 56.048 -0.065 0.000 1.302 293 H CB -0.055 29.679 29.762 -0.046 0.000 1.373 293 H HN 0.143 nan 8.280 nan 0.000 0.497 294 I N 1.508 122.074 120.570 -0.006 0.000 2.118 294 I HA -0.325 3.844 4.170 -0.002 0.000 0.241 294 I C 2.513 178.605 176.117 -0.042 0.000 1.070 294 I CA 1.550 62.813 61.300 -0.061 0.000 1.327 294 I CB -0.921 36.994 38.000 -0.142 0.000 1.034 294 I HN 0.397 nan 8.210 nan 0.000 0.405 295 Q N 0.601 120.282 119.800 -0.199 0.000 2.124 295 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 295 Q C 2.381 178.395 176.000 0.024 0.000 0.977 295 Q CA 1.182 56.952 55.803 -0.055 0.000 0.850 295 Q CB -0.349 28.341 28.738 -0.080 0.000 0.901 295 Q HN 0.498 nan 8.270 nan 0.000 0.429 296 L N 0.691 121.897 121.223 -0.029 0.000 2.046 296 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 296 L C 2.256 179.110 176.870 -0.026 0.000 1.077 296 L CA 1.013 55.840 54.840 -0.021 0.000 0.747 296 L CB -0.127 41.903 42.059 -0.048 0.000 0.896 296 L HN 0.272 nan 8.230 nan 0.000 0.432 297 L N -1.255 119.922 121.223 -0.076 0.000 1.989 297 L HA -0.271 4.068 4.340 -0.002 0.000 0.211 297 L C 2.299 179.038 176.870 -0.219 0.000 1.071 297 L CA 1.609 56.335 54.840 -0.191 0.000 0.749 297 L CB -0.562 41.289 42.059 -0.346 0.000 0.890 297 L HN 0.174 nan 8.230 nan 0.000 0.431 298 F N -0.521 119.418 119.950 -0.018 0.000 2.699 298 F HA -0.054 4.472 4.527 -0.002 0.000 0.298 298 F C 2.280 178.081 175.800 0.002 0.000 1.154 298 F CA 0.473 58.470 58.000 -0.005 0.000 1.457 298 F CB -0.120 38.888 39.000 0.012 0.000 1.106 298 F HN -0.064 nan 8.300 nan 0.000 0.585 299 R N -0.578 120.002 120.500 0.133 0.000 2.310 299 R HA 0.182 4.521 4.340 -0.002 0.000 0.202 299 R C 1.485 177.813 176.300 0.046 0.000 0.933 299 R CA 0.641 56.792 56.100 0.086 0.000 1.054 299 R CB 0.076 30.413 30.300 0.061 0.000 0.985 299 R HN 0.224 nan 8.270 nan 0.000 0.489 300 A N -0.622 122.214 122.820 0.026 0.000 2.140 300 A HA 0.235 4.554 4.320 -0.002 0.000 0.199 300 A C 0.420 177.999 177.584 -0.008 0.000 1.416 300 A CA 0.319 52.355 52.037 -0.002 0.000 1.018 300 A CB 0.903 19.889 19.000 -0.023 0.000 1.117 300 A HN 0.094 nan 8.150 nan 0.000 0.480 301 T N -0.837 113.712 114.554 -0.008 0.000 2.816 301 T HA 0.364 4.713 4.350 -0.002 0.000 0.299 301 T C -0.300 174.464 174.700 0.108 0.000 1.230 301 T CA -0.629 61.467 62.100 -0.006 0.000 1.007 301 T CB 1.416 70.233 68.868 -0.085 0.000 1.289 301 T HN 0.083 nan 8.240 nan 0.000 0.508 302 N N 0.707 119.481 118.700 0.124 0.000 2.197 302 N HA 0.114 4.853 4.740 -0.002 0.000 0.201 302 N C -0.215 175.447 175.510 0.253 0.000 1.148 302 N CA 0.039 53.243 53.050 0.257 0.000 0.883 302 N CB 0.572 39.135 38.487 0.126 0.000 1.012 302 N HN 0.563 nan 8.380 nan 0.000 0.507 303 N N 0.901 119.650 118.700 0.082 0.000 2.483 303 N HA 0.324 5.063 4.740 -0.002 0.000 0.267 303 N C -1.532 173.922 175.510 -0.093 0.000 0.998 303 N CA -0.187 52.879 53.050 0.026 0.000 0.918 303 N CB 1.366 39.835 38.487 -0.029 0.000 1.215 303 N HN -0.312 nan 8.380 nan 0.000 0.500 304 V N 4.515 124.358 119.914 -0.118 0.000 2.769 304 V HA 0.577 4.696 4.120 -0.002 0.000 0.312 304 V C -0.233 175.751 176.094 -0.184 0.000 1.061 304 V CA -0.628 61.520 62.300 -0.253 0.000 0.931 304 V CB 1.908 33.413 31.823 -0.530 0.000 1.010 304 V HN 0.559 nan 8.190 nan 0.000 0.433 305 I N 2.829 123.284 120.570 -0.191 0.000 2.500 305 I HA 0.376 4.545 4.170 -0.002 0.000 0.286 305 I C -0.799 175.177 176.117 -0.234 0.000 1.063 305 I CA -0.146 61.037 61.300 -0.194 0.000 1.062 305 I CB 1.790 39.727 38.000 -0.105 0.000 1.223 305 I HN 0.497 nan 8.210 nan 0.000 0.435 306 C N 4.764 123.855 119.300 -0.348 0.000 2.307 306 C HA 0.376 4.835 4.460 -0.002 0.000 0.340 306 C C 0.522 175.322 174.990 -0.316 0.000 1.275 306 C CA -0.651 58.168 59.018 -0.332 0.000 1.811 306 C CB 0.577 28.164 27.740 -0.255 0.000 2.372 306 C HN 0.830 nan 8.230 nan 0.000 0.531 307 C N 5.229 124.272 119.300 -0.428 0.000 2.273 307 C HA 0.736 5.195 4.460 -0.002 0.000 0.328 307 C C -0.752 173.893 174.990 -0.575 0.000 1.275 307 C CA -0.156 58.640 59.018 -0.370 0.000 1.704 307 C CB -1.513 26.103 27.740 -0.207 0.000 2.326 307 C HN 0.848 nan 8.230 nan 0.000 0.517 308 Y N 2.684 122.796 120.300 -0.313 0.000 2.634 308 Y HA 0.452 5.001 4.550 -0.002 0.000 0.340 308 Y C 0.471 176.334 175.900 -0.062 0.000 1.058 308 Y CA -0.833 57.141 58.100 -0.210 0.000 1.081 308 Y CB 0.908 39.201 38.460 -0.279 0.000 1.295 308 Y HN 0.537 nan 8.280 nan 0.000 0.487 309 D N -0.204 120.335 120.400 0.233 0.000 2.354 309 D HA 0.152 4.791 4.640 -0.002 0.000 0.247 309 D C 0.796 177.299 176.300 0.338 0.000 1.138 309 D CA 0.260 54.385 54.000 0.208 0.000 0.958 309 D CB 1.514 42.399 40.800 0.140 0.000 1.144 309 D HN 0.913 nan 8.370 nan 0.000 0.458 310 G N -0.024 108.928 108.800 0.254 0.000 2.623 310 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.214 310 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.214 310 G C 0.272 175.241 174.900 0.115 0.000 1.138 310 G CA 0.009 45.237 45.100 0.213 0.000 0.794 310 G HN 0.513 nan 8.290 nan 0.000 0.535 311 D N -0.718 119.747 120.400 0.108 0.000 2.372 311 D HA 0.128 4.767 4.640 -0.002 0.000 0.243 311 D C 1.398 177.740 176.300 0.070 0.000 1.121 311 D CA -0.779 53.261 54.000 0.067 0.000 0.898 311 D CB 0.940 41.774 40.800 0.056 0.000 1.202 311 D HN 0.006 nan 8.370 nan 0.000 0.428 312 R N 1.292 121.813 120.500 0.035 0.000 2.261 312 R HA -0.379 3.960 4.340 -0.002 0.000 0.252 312 R C 1.970 178.301 176.300 0.051 0.000 1.116 312 R CA 2.734 58.849 56.100 0.024 0.000 0.942 312 R CB -0.812 29.492 30.300 0.007 0.000 0.932 312 R HN 0.691 nan 8.270 nan 0.000 0.441 313 A N -0.393 122.462 122.820 0.058 0.000 1.859 313 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 313 A C 2.382 180.034 177.584 0.113 0.000 1.198 313 A CA 2.191 54.272 52.037 0.074 0.000 0.629 313 A CB -1.563 17.477 19.000 0.066 0.000 0.830 313 A HN 0.646 nan 8.150 nan 0.000 0.446 314 G N -0.862 108.026 108.800 0.148 0.000 2.476 314 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 314 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 314 G C 1.783 176.800 174.900 0.196 0.000 1.164 314 G CA 1.157 46.394 45.100 0.228 0.000 0.768 314 G HN 0.590 nan 8.290 nan 0.000 0.560 315 R N 0.187 120.810 120.500 0.205 0.000 2.073 315 R HA -0.040 4.299 4.340 -0.002 0.000 0.234 315 R C 2.326 178.732 176.300 0.176 0.000 1.134 315 R CA 1.409 57.640 56.100 0.219 0.000 0.952 315 R CB -0.309 30.060 30.300 0.114 0.000 0.850 315 R HN 0.286 nan 8.270 nan 0.000 0.433 316 D N 0.533 121.003 120.400 0.117 0.000 2.123 316 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 316 D C 1.800 178.196 176.300 0.160 0.000 0.992 316 D CA 1.550 55.626 54.000 0.127 0.000 0.833 316 D CB -0.160 40.684 40.800 0.074 0.000 0.954 316 D HN 0.272 nan 8.370 nan 0.000 0.455 317 A N 1.497 124.368 122.820 0.085 0.000 1.845 317 A HA -0.078 4.241 4.320 -0.002 0.000 0.215 317 A C 2.418 179.917 177.584 -0.142 0.000 1.195 317 A CA 2.457 54.529 52.037 0.059 0.000 0.616 317 A CB -0.923 18.183 19.000 0.177 0.000 0.832 317 A HN 0.238 nan 8.150 nan 0.000 0.443 318 A N -1.363 121.063 122.820 -0.657 0.000 1.948 318 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 318 A C 2.109 179.663 177.584 -0.050 0.000 1.177 318 A CA 1.588 53.102 52.037 -0.872 0.000 0.636 318 A CB -0.970 17.448 19.000 -0.970 0.000 0.815 318 A HN 0.875 nan 8.150 nan 0.000 0.449 319 W N 0.815 122.133 121.300 0.029 0.000 2.354 319 W HA -0.199 4.460 4.660 -0.002 0.000 0.315 319 W C 2.271 178.834 176.519 0.074 0.000 1.206 319 W CA 1.859 59.275 57.345 0.119 0.000 1.290 319 W CB -0.320 29.166 29.460 0.043 0.000 1.152 319 W HN 0.360 nan 8.180 nan 0.000 0.489 320 R N 0.463 121.063 120.500 0.166 0.000 2.105 320 R HA -0.154 4.184 4.340 -0.002 0.000 0.239 320 R C 2.507 178.819 176.300 0.020 0.000 1.135 320 R CA 1.812 57.949 56.100 0.061 0.000 0.967 320 R CB -1.009 29.369 30.300 0.129 0.000 0.861 320 R HN 0.152 nan 8.270 nan 0.000 0.442 321 A N 1.547 124.427 122.820 0.100 0.000 1.883 321 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 321 A C 2.102 179.790 177.584 0.173 0.000 1.186 321 A CA 1.315 53.462 52.037 0.183 0.000 0.624 321 A CB -0.591 18.620 19.000 0.352 0.000 0.822 321 A HN 0.253 nan 8.150 nan 0.000 0.444 322 L N 0.290 121.600 121.223 0.146 0.000 1.971 322 L HA -0.228 4.111 4.340 -0.002 0.000 0.215 322 L C 2.244 179.033 176.870 -0.134 0.000 1.072 322 L CA 2.725 57.597 54.840 0.054 0.000 0.758 322 L CB -1.030 40.874 42.059 -0.259 0.000 0.889 322 L HN 0.573 nan 8.230 nan 0.000 0.433 323 E N -1.082 118.904 120.200 -0.355 0.000 2.086 323 E HA -0.265 4.084 4.350 -0.002 0.000 0.200 323 E C 1.923 178.493 176.600 -0.050 0.000 1.012 323 E CA 2.081 58.327 56.400 -0.256 0.000 0.812 323 E CB -0.449 29.097 29.700 -0.257 0.000 0.743 323 E HN 0.612 nan 8.360 nan 0.000 0.453 324 T N 0.864 115.426 114.554 0.012 0.000 2.720 324 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 324 T C 1.992 176.802 174.700 0.183 0.000 1.037 324 T CA 1.419 63.577 62.100 0.096 0.000 1.144 324 T CB -0.241 68.678 68.868 0.086 0.000 0.864 324 T HN 0.293 nan 8.240 nan 0.000 0.444 325 A N 1.083 124.005 122.820 0.171 0.000 1.929 325 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 325 A C 2.259 179.997 177.584 0.257 0.000 1.176 325 A CA 0.801 52.988 52.037 0.250 0.000 0.628 325 A CB -0.823 18.323 19.000 0.244 0.000 0.816 325 A HN 0.452 nan 8.150 nan 0.000 0.444 326 L N 0.069 121.367 121.223 0.124 0.000 2.026 326 L HA -0.237 4.102 4.340 -0.002 0.000 0.231 326 L C -0.347 176.536 176.870 0.020 0.000 1.095 326 L CA 2.423 57.291 54.840 0.045 0.000 0.810 326 L CB -1.791 40.251 42.059 -0.028 0.000 0.909 326 L HN 0.330 nan 8.230 nan 0.000 0.444 327 P HA -0.148 nan 4.420 nan 0.000 0.234 327 P C -0.163 176.879 177.300 -0.430 0.000 1.162 327 P CA 1.312 64.279 63.100 -0.221 0.000 0.759 327 P CB -0.063 31.463 31.700 -0.290 0.000 0.813 331 D N 0.036 120.397 120.400 -0.065 0.000 2.414 331 D HA 0.516 5.155 4.640 -0.002 0.000 0.242 331 D C 1.578 177.845 176.300 -0.055 0.000 1.129 331 D CA 1.880 55.850 54.000 -0.051 0.000 0.885 331 D CB 0.855 41.638 40.800 -0.029 0.000 1.198 331 D HN 1.327 nan 8.370 nan 0.000 0.437 332 G N 2.541 111.312 108.800 -0.048 0.000 2.308 332 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.221 332 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.221 332 G C 0.418 175.300 174.900 -0.030 0.000 1.032 332 G CA -0.340 44.740 45.100 -0.033 0.000 0.623 332 G HN 0.514 nan 8.290 nan 0.000 0.506 333 R N 0.930 121.375 120.500 -0.090 0.000 2.441 333 R HA 0.598 4.937 4.340 -0.002 0.000 0.284 333 R C 0.091 176.366 176.300 -0.041 0.000 1.070 333 R CA -0.034 55.991 56.100 -0.125 0.000 1.047 333 R CB 1.016 30.956 30.300 -0.600 0.000 1.016 333 R HN 0.466 nan 8.270 nan 0.000 0.477 334 Q N 2.631 122.522 119.800 0.151 0.000 2.347 334 Q HA 0.451 4.790 4.340 -0.002 0.000 0.271 334 Q C -1.931 174.233 176.000 0.274 0.000 1.064 334 Q CA -0.937 54.956 55.803 0.151 0.000 0.800 334 Q CB 1.685 30.476 28.738 0.089 0.000 1.304 334 Q HN 0.414 nan 8.270 nan 0.000 0.438 335 L N 3.468 124.814 121.223 0.206 0.000 2.406 335 L HA 0.633 4.972 4.340 -0.002 0.000 0.272 335 L C -1.603 175.276 176.870 0.016 0.000 0.980 335 L CA -0.024 54.895 54.840 0.131 0.000 0.831 335 L CB 1.884 44.072 42.059 0.216 0.000 1.253 335 L HN 0.743 nan 8.230 nan 0.000 0.406 336 R N 3.501 123.921 120.500 -0.134 0.000 2.854 336 R HA 0.733 5.072 4.340 -0.002 0.000 0.271 336 R C -1.288 174.802 176.300 -0.351 0.000 0.996 336 R CA -0.602 55.462 56.100 -0.060 0.000 0.961 336 R CB 1.846 32.160 30.300 0.024 0.000 1.182 336 R HN 0.426 nan 8.270 nan 0.000 0.479 340 L N 5.125 126.443 121.223 0.158 0.000 2.453 340 L HA 0.319 4.658 4.340 -0.002 0.000 0.272 340 L C -1.928 175.010 176.870 0.113 0.000 1.182 340 L CA -1.721 53.180 54.840 0.102 0.000 0.858 340 L CB 0.190 42.296 42.059 0.079 0.000 1.120 340 L HN 0.266 nan 8.230 nan 0.000 0.474 341 P HA -0.034 nan 4.420 nan 0.000 0.263 341 P C -0.549 176.788 177.300 0.061 0.000 1.195 341 P CA -0.257 62.882 63.100 0.066 0.000 0.762 341 P CB 0.318 32.048 31.700 0.049 0.000 0.799 342 D N 3.367 123.802 120.400 0.058 0.000 2.973 342 D HA -0.026 4.613 4.640 -0.002 0.000 0.214 342 D C 1.533 177.858 176.300 0.041 0.000 1.079 342 D CA 2.379 56.409 54.000 0.050 0.000 0.797 342 D CB -0.221 40.602 40.800 0.038 0.000 1.168 342 D HN 0.735 nan 8.370 nan 0.000 0.515 343 G N 2.591 111.414 108.800 0.039 0.000 2.155 343 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.257 343 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.257 343 G C -0.010 174.907 174.900 0.028 0.000 0.983 343 G CA 0.432 45.550 45.100 0.030 0.000 0.676 343 G HN 0.575 nan 8.290 nan 0.000 0.528 344 E N 0.760 120.981 120.200 0.035 0.000 2.238 344 E HA 0.507 4.856 4.350 -0.002 0.000 0.267 344 E C -0.566 176.052 176.600 0.030 0.000 0.887 344 E CA -0.471 55.948 56.400 0.032 0.000 0.769 344 E CB 2.169 31.896 29.700 0.045 0.000 1.187 344 E HN 0.471 nan 8.360 nan 0.000 0.416 345 D N 1.154 121.561 120.400 0.012 0.000 2.414 345 D HA 0.339 4.978 4.640 -0.002 0.000 0.241 345 D C -2.134 174.164 176.300 -0.003 0.000 1.008 345 D CA -1.934 52.064 54.000 -0.005 0.000 1.001 345 D CB 1.666 42.446 40.800 -0.034 0.000 1.277 345 D HN -0.096 nan 8.370 nan 0.000 0.538 346 P HA -0.173 nan 4.420 nan 0.000 0.214 346 P C 0.859 178.041 177.300 -0.197 0.000 1.169 346 P CA 1.893 64.969 63.100 -0.042 0.000 0.908 346 P CB 0.048 31.704 31.700 -0.073 0.000 0.791 347 D N -1.457 118.833 120.400 -0.184 0.000 2.137 347 D HA -0.187 4.452 4.640 -0.002 0.000 0.189 347 D C 1.787 177.961 176.300 -0.210 0.000 0.998 347 D CA 2.305 56.180 54.000 -0.208 0.000 0.839 347 D CB -0.934 39.793 40.800 -0.121 0.000 0.962 347 D HN 0.019 nan 8.370 nan 0.000 0.446 348 T N 0.299 114.783 114.554 -0.117 0.000 2.570 348 T HA -0.223 4.126 4.350 -0.002 0.000 0.266 348 T C 2.046 176.691 174.700 -0.090 0.000 1.071 348 T CA 1.458 63.511 62.100 -0.079 0.000 1.172 348 T CB -0.802 68.048 68.868 -0.029 0.000 0.864 348 T HN 0.186 nan 8.240 nan 0.000 0.421 349 L N 0.918 122.115 121.223 -0.045 0.000 2.043 349 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 349 L C 2.482 179.325 176.870 -0.045 0.000 1.075 349 L CA 1.328 56.184 54.840 0.026 0.000 0.752 349 L CB -0.354 41.813 42.059 0.181 0.000 0.891 349 L HN 0.170 nan 8.230 nan 0.000 0.432 350 V N -0.386 119.346 119.914 -0.302 0.000 2.295 350 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 350 V C 2.503 178.316 176.094 -0.467 0.000 1.049 350 V CA 2.031 64.005 62.300 -0.543 0.000 1.024 350 V CB -0.774 30.436 31.823 -1.021 0.000 0.648 350 V HN 0.459 nan 8.190 nan 0.000 0.447 351 R N 0.198 120.416 120.500 -0.469 0.000 2.127 351 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 351 R C 2.394 178.679 176.300 -0.025 0.000 1.134 351 R CA 1.694 57.686 56.100 -0.179 0.000 0.975 351 R CB -0.333 29.917 30.300 -0.082 0.000 0.865 351 R HN 0.471 nan 8.270 nan 0.000 0.447 352 K N 1.025 121.401 120.400 -0.039 0.000 2.116 352 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 352 K C 1.047 177.670 176.600 0.038 0.000 1.052 352 K CA 1.519 57.813 56.287 0.013 0.000 0.952 352 K CB 0.375 32.884 32.500 0.016 0.000 0.729 352 K HN 0.313 nan 8.250 nan 0.000 0.446 353 E N -1.299 118.928 120.200 0.045 0.000 2.715 353 E HA 0.217 4.566 4.350 -0.002 0.000 0.224 353 E C 0.132 176.790 176.600 0.097 0.000 0.962 353 E CA -0.157 56.288 56.400 0.075 0.000 1.145 353 E CB 0.944 30.698 29.700 0.090 0.000 1.083 353 E HN 0.211 nan 8.360 nan 0.000 0.506 354 G N 2.512 111.366 108.800 0.091 0.000 2.819 354 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.682 354 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.682 354 G C 0.351 175.340 174.900 0.147 0.000 1.481 354 G CA 0.047 45.235 45.100 0.148 0.000 0.904 354 G HN 0.236 nan 8.290 nan 0.000 0.563 355 K N 0.410 120.915 120.400 0.174 0.000 2.001 355 K HA -0.179 4.140 4.320 -0.002 0.000 0.214 355 K C 2.242 178.962 176.600 0.200 0.000 1.050 355 K CA 2.432 58.818 56.287 0.165 0.000 0.934 355 K CB -0.276 32.313 32.500 0.149 0.000 0.718 355 K HN 0.674 nan 8.250 nan 0.000 0.443 356 E N 0.302 120.592 120.200 0.150 0.000 2.021 356 E HA -0.229 4.120 4.350 -0.002 0.000 0.200 356 E C 2.036 178.714 176.600 0.131 0.000 1.015 356 E CA 1.781 58.258 56.400 0.127 0.000 0.824 356 E CB -0.368 29.387 29.700 0.091 0.000 0.762 356 E HN 0.500 nan 8.360 nan 0.000 0.454 357 A N 0.731 123.624 122.820 0.122 0.000 1.896 357 A HA -0.284 4.035 4.320 -0.002 0.000 0.220 357 A C 2.109 179.765 177.584 0.120 0.000 1.206 357 A CA 1.913 54.012 52.037 0.105 0.000 0.647 357 A CB -1.081 17.980 19.000 0.102 0.000 0.828 357 A HN 0.354 nan 8.150 nan 0.000 0.455 358 F N 0.645 120.606 119.950 0.019 0.000 2.026 358 F HA -0.208 4.318 4.527 -0.002 0.000 0.296 358 F C 2.355 178.172 175.800 0.029 0.000 1.133 358 F CA 2.447 60.451 58.000 0.008 0.000 1.188 358 F CB -0.542 38.446 39.000 -0.020 0.000 0.968 358 F HN 0.385 nan 8.300 nan 0.000 0.476 359 E N 0.073 120.419 120.200 0.243 0.000 2.187 359 E HA -0.291 4.058 4.350 -0.002 0.000 0.199 359 E C 2.227 178.841 176.600 0.025 0.000 1.004 359 E CA 0.933 57.425 56.400 0.153 0.000 0.813 359 E CB -0.435 29.392 29.700 0.213 0.000 0.736 359 E HN 0.550 nan 8.360 nan 0.000 0.468 360 A N 1.803 124.634 122.820 0.018 0.000 1.841 360 A HA -0.152 4.167 4.320 -0.002 0.000 0.214 360 A C 1.607 179.161 177.584 -0.049 0.000 1.195 360 A CA 0.749 52.785 52.037 -0.001 0.000 0.611 360 A CB -0.461 18.549 19.000 0.017 0.000 0.835 360 A HN 0.145 nan 8.150 nan 0.000 0.443 364 Q N 1.083 120.881 119.800 -0.004 0.000 2.415 364 Q HA 0.577 4.916 4.340 -0.002 0.000 0.206 364 Q C 1.092 177.121 176.000 0.049 0.000 0.946 364 Q CA 0.884 56.700 55.803 0.023 0.000 0.951 364 Q CB -0.526 28.223 28.738 0.018 0.000 1.026 364 Q HN 0.288 nan 8.270 nan 0.000 0.510 368 L N 1.036 122.510 121.223 0.418 0.000 1.978 368 L HA -0.251 4.088 4.340 -0.002 0.000 0.218 368 L C 2.352 179.421 176.870 0.333 0.000 1.075 368 L CA 3.014 58.126 54.840 0.452 0.000 0.767 368 L CB -0.503 41.760 42.059 0.339 0.000 0.890 368 L HN 0.699 nan 8.230 nan 0.000 0.434 369 S N -0.547 115.352 115.700 0.331 0.000 2.377 369 S HA -0.326 4.143 4.470 -0.002 0.000 0.224 369 S C 2.072 176.906 174.600 0.389 0.000 1.042 369 S CA 2.016 60.443 58.200 0.379 0.000 1.086 369 S CB -0.667 62.877 63.200 0.573 0.000 0.995 369 S HN 0.697 nan 8.310 nan 0.000 0.428 370 A N 1.439 124.487 122.820 0.380 0.000 1.852 370 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 370 A C 2.062 179.831 177.584 0.310 0.000 1.215 370 A CA 2.134 54.374 52.037 0.339 0.000 0.641 370 A CB -1.664 17.511 19.000 0.291 0.000 0.838 370 A HN 0.733 nan 8.150 nan 0.000 0.450 371 F N 0.541 120.587 119.950 0.159 0.000 2.111 371 F HA -0.247 4.280 4.527 -0.001 0.000 0.300 371 F C 1.871 177.699 175.800 0.047 0.000 1.088 371 F CA 1.934 59.976 58.000 0.070 0.000 1.243 371 F CB -0.664 38.317 39.000 -0.032 0.000 0.996 371 F HN 0.233 nan 8.300 nan 0.000 0.483 372 L N 0.029 121.153 121.223 -0.165 0.000 1.970 372 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 372 L C 2.229 178.893 176.870 -0.343 0.000 1.071 372 L CA 2.176 56.794 54.840 -0.370 0.000 0.751 372 L CB -1.574 40.218 42.059 -0.445 0.000 0.889 372 L HN 0.161 nan 8.230 nan 0.000 0.432 373 F N 0.007 119.942 119.950 -0.025 0.000 2.163 373 F HA -0.128 4.398 4.527 -0.002 0.000 0.297 373 F C 2.409 178.176 175.800 -0.053 0.000 1.094 373 F CA 1.192 59.174 58.000 -0.030 0.000 1.290 373 F CB -0.709 38.282 39.000 -0.014 0.000 1.017 373 F HN 0.220 nan 8.300 nan 0.000 0.483 374 N N 0.387 119.162 118.700 0.126 0.000 2.094 374 N HA -0.178 4.561 4.740 -0.002 0.000 0.191 374 N C 1.970 177.450 175.510 -0.050 0.000 1.023 374 N CA 1.920 55.003 53.050 0.054 0.000 0.857 374 N CB -0.774 37.766 38.487 0.088 0.000 1.013 374 N HN 0.298 nan 8.380 nan 0.000 0.426 375 S N 0.263 115.862 115.700 -0.167 0.000 2.453 375 S HA 0.045 4.514 4.470 -0.002 0.000 0.231 375 S C 1.313 175.743 174.600 -0.284 0.000 1.005 375 S CA 0.306 58.334 58.200 -0.286 0.000 0.949 375 S CB -0.158 62.723 63.200 -0.532 0.000 0.774 375 S HN 0.124 nan 8.310 nan 0.000 0.510 379 Q N 0.422 120.175 119.800 -0.078 0.000 2.373 379 Q HA 0.303 4.642 4.340 -0.002 0.000 0.206 379 Q C -0.172 175.798 176.000 -0.049 0.000 0.942 379 Q CA 0.437 56.196 55.803 -0.072 0.000 0.953 379 Q CB 0.827 29.508 28.738 -0.094 0.000 1.022 379 Q HN 0.098 nan 8.270 nan 0.000 0.502 380 V N 0.171 120.062 119.914 -0.038 0.000 3.012 380 V HA 0.193 4.312 4.120 -0.002 0.000 0.307 380 V C -1.213 174.868 176.094 -0.022 0.000 1.166 380 V CA -1.087 61.198 62.300 -0.026 0.000 0.974 380 V CB 2.535 34.349 31.823 -0.016 0.000 1.040 380 V HN 0.035 nan 8.190 nan 0.000 0.428 381 D N 3.187 123.575 120.400 -0.019 0.000 2.427 381 D HA 0.364 5.003 4.640 -0.002 0.000 0.226 381 D C 0.687 176.977 176.300 -0.016 0.000 1.076 381 D CA -0.315 53.674 54.000 -0.018 0.000 0.849 381 D CB 1.744 42.533 40.800 -0.018 0.000 1.052 381 D HN 0.488 nan 8.370 nan 0.000 0.515 382 L N 2.702 123.915 121.223 -0.016 0.000 2.465 382 L HA -0.101 4.238 4.340 -0.002 0.000 0.224 382 L C 2.281 179.140 176.870 -0.018 0.000 1.145 382 L CA 0.475 55.305 54.840 -0.017 0.000 0.834 382 L CB -0.258 41.788 42.059 -0.021 0.000 0.944 382 L HN 0.344 nan 8.230 nan 0.000 0.451 383 S N -2.429 113.261 115.700 -0.017 0.000 2.522 383 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 383 S C 0.956 175.547 174.600 -0.014 0.000 0.986 383 S CA -0.006 58.185 58.200 -0.016 0.000 0.929 383 S CB -0.373 62.818 63.200 -0.015 0.000 0.769 383 S HN 0.242 nan 8.310 nan 0.000 0.529 384 T N 4.314 118.860 114.554 -0.014 0.000 2.829 384 T HA 0.398 4.747 4.350 -0.002 0.000 0.282 384 T C -1.919 172.774 174.700 -0.012 0.000 0.990 384 T CA -1.591 60.501 62.100 -0.012 0.000 1.028 384 T CB 1.777 70.637 68.868 -0.012 0.000 0.951 384 T HN 0.035 nan 8.240 nan 0.000 0.460 385 P HA -0.089 nan 4.420 nan 0.000 0.222 385 P C 0.822 178.116 177.300 -0.009 0.000 1.147 385 P CA 0.939 64.033 63.100 -0.010 0.000 0.790 385 P CB 0.413 32.107 31.700 -0.009 0.000 0.780 386 D N -0.496 119.898 120.400 -0.009 0.000 2.271 386 D HA -0.005 4.634 4.640 -0.002 0.000 0.206 386 D C 2.211 178.505 176.300 -0.010 0.000 0.967 386 D CA 0.899 54.893 54.000 -0.009 0.000 0.867 386 D CB -0.459 40.335 40.800 -0.010 0.000 0.960 386 D HN 0.053 nan 8.370 nan 0.000 0.509 387 G N 1.147 109.940 108.800 -0.011 0.000 2.453 387 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.215 387 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.215 387 G C 1.692 176.587 174.900 -0.008 0.000 1.201 387 G CA 0.525 45.618 45.100 -0.011 0.000 0.784 387 G HN 0.245 nan 8.290 nan 0.000 0.545 388 R N 0.863 121.358 120.500 -0.007 0.000 2.096 388 R HA -0.107 4.232 4.340 -0.002 0.000 0.240 388 R C 2.977 179.277 176.300 0.001 0.000 1.139 388 R CA 1.323 57.421 56.100 -0.004 0.000 0.952 388 R CB -0.713 29.582 30.300 -0.009 0.000 0.854 388 R HN 0.342 nan 8.270 nan 0.000 0.436 389 A N 1.782 124.600 122.820 -0.002 0.000 1.873 389 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 389 A C 2.213 179.798 177.584 0.002 0.000 1.193 389 A CA 1.943 53.980 52.037 -0.001 0.000 0.629 389 A CB -0.551 18.447 19.000 -0.003 0.000 0.826 389 A HN 0.178 nan 8.150 nan 0.000 0.447 390 R N -0.364 120.135 120.500 -0.002 0.000 2.122 390 R HA -0.182 4.157 4.340 -0.002 0.000 0.236 390 R C 1.975 178.278 176.300 0.004 0.000 1.129 390 R CA 2.102 58.199 56.100 -0.004 0.000 0.925 390 R CB -1.341 28.952 30.300 -0.011 0.000 0.850 390 R HN 0.465 nan 8.270 nan 0.000 0.431 391 L N 0.624 121.853 121.223 0.010 0.000 1.976 391 L HA -0.277 4.062 4.340 -0.002 0.000 0.223 391 L C 2.290 179.187 176.870 0.045 0.000 1.081 391 L CA 2.950 57.809 54.840 0.031 0.000 0.784 391 L CB -1.452 40.634 42.059 0.046 0.000 0.896 391 L HN 0.560 nan 8.230 nan 0.000 0.438 392 S N -2.670 113.054 115.700 0.040 0.000 2.400 392 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 392 S C 1.843 176.460 174.600 0.028 0.000 1.025 392 S CA 1.632 59.857 58.200 0.042 0.000 0.993 392 S CB -1.364 61.852 63.200 0.028 0.000 0.808 392 S HN 0.623 nan 8.310 nan 0.000 0.478 393 T N 2.431 116.996 114.554 0.018 0.000 2.788 393 T HA 0.057 4.406 4.350 -0.002 0.000 0.268 393 T C 1.507 176.215 174.700 0.013 0.000 1.044 393 T CA 1.487 63.594 62.100 0.011 0.000 1.139 393 T CB -0.372 68.499 68.868 0.005 0.000 0.867 393 T HN 0.251 nan 8.240 nan 0.000 0.454 394 L N 0.687 121.919 121.223 0.015 0.000 2.102 394 L HA 0.316 4.655 4.340 -0.002 0.000 0.202 394 L C 2.768 179.650 176.870 0.019 0.000 1.076 394 L CA 1.195 56.045 54.840 0.017 0.000 0.761 394 L CB -1.354 40.709 42.059 0.007 0.000 0.921 394 L HN 0.161 nan 8.230 nan 0.000 0.444 395 A N 0.102 122.935 122.820 0.021 0.000 1.834 395 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 395 A C 2.296 179.880 177.584 0.001 0.000 1.203 395 A CA 1.931 53.970 52.037 0.003 0.000 0.621 395 A CB -1.101 17.951 19.000 0.088 0.000 0.841 395 A HN 0.311 nan 8.150 nan 0.000 0.446 396 L N -0.322 120.916 121.223 0.024 0.000 2.011 396 L HA -0.252 4.087 4.340 -0.002 0.000 0.225 396 L C -0.181 176.690 176.870 0.002 0.000 1.084 396 L CA 2.425 57.275 54.840 0.017 0.000 0.791 396 L CB -1.929 40.141 42.059 0.018 0.000 0.898 396 L HN 0.258 nan 8.230 nan 0.000 0.440 397 P HA -0.222 nan 4.420 nan 0.000 0.218 397 P C 1.824 179.114 177.300 -0.015 0.000 1.154 397 P CA 1.625 64.723 63.100 -0.002 0.000 0.872 397 P CB 0.028 31.732 31.700 0.006 0.000 0.790 398 L N -1.557 119.650 121.223 -0.027 0.000 1.993 398 L HA -0.128 4.210 4.340 -0.002 0.000 0.206 398 L C 2.519 179.355 176.870 -0.056 0.000 1.074 398 L CA 1.352 56.157 54.840 -0.059 0.000 0.746 398 L CB -1.063 40.938 42.059 -0.098 0.000 0.896 398 L HN -0.134 nan 8.230 nan 0.000 0.435 399 I N 0.342 120.882 120.570 -0.049 0.000 2.229 399 I HA -0.371 3.798 4.170 -0.002 0.000 0.250 399 I C 2.714 178.825 176.117 -0.010 0.000 1.096 399 I CA 1.834 63.120 61.300 -0.023 0.000 1.358 399 I CB -0.513 37.493 38.000 0.010 0.000 1.047 399 I HN 0.429 nan 8.210 nan 0.000 0.422 400 S N 0.064 115.757 115.700 -0.012 0.000 2.474 400 S HA -0.188 4.281 4.470 -0.002 0.000 0.235 400 S C 1.755 176.342 174.600 -0.023 0.000 0.997 400 S CA 0.730 58.923 58.200 -0.011 0.000 0.949 400 S CB -0.334 62.861 63.200 -0.009 0.000 0.766 400 S HN 0.557 nan 8.310 nan 0.000 0.517 401 Q N 0.565 120.346 119.800 -0.032 0.000 2.389 401 Q HA 0.201 4.540 4.340 -0.002 0.000 0.204 401 Q C -0.181 175.787 176.000 -0.053 0.000 0.944 401 Q CA 0.210 55.986 55.803 -0.046 0.000 0.908 401 Q CB 0.069 28.777 28.738 -0.050 0.000 1.002 401 Q HN 0.392 nan 8.270 nan 0.000 0.493 402 V N 4.764 124.656 119.914 -0.037 0.000 2.403 402 V HA 0.080 4.199 4.120 -0.002 0.000 0.265 402 V C -1.888 174.184 176.094 -0.037 0.000 1.034 402 V CA -1.129 61.151 62.300 -0.034 0.000 1.036 402 V CB 0.045 31.863 31.823 -0.007 0.000 1.032 402 V HN 0.127 nan 8.190 nan 0.000 0.478 403 P HA 0.378 nan 4.420 nan 0.000 0.276 403 P C 0.174 177.448 177.300 -0.043 0.000 1.244 403 P CA 0.300 63.366 63.100 -0.057 0.000 0.801 403 P CB 1.164 32.812 31.700 -0.086 0.000 1.006 404 G N 1.714 110.495 108.800 -0.032 0.000 3.110 404 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.506 404 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.506 404 G C 0.634 175.531 174.900 -0.004 0.000 1.077 404 G CA -0.188 44.898 45.100 -0.023 0.000 0.960 404 G HN 0.514 nan 8.290 nan 0.000 0.434 405 E N 0.936 121.137 120.200 0.002 0.000 2.048 405 E HA -0.228 4.121 4.350 -0.002 0.000 0.202 405 E C 2.630 179.251 176.600 0.036 0.000 1.021 405 E CA 1.972 58.383 56.400 0.017 0.000 0.825 405 E CB -0.270 29.439 29.700 0.014 0.000 0.756 405 E HN 0.612 nan 8.360 nan 0.000 0.454 406 T N 2.190 116.761 114.554 0.029 0.000 2.624 406 T HA -0.246 4.103 4.350 -0.002 0.000 0.266 406 T C 1.823 176.573 174.700 0.083 0.000 1.050 406 T CA 1.387 63.513 62.100 0.043 0.000 1.163 406 T CB -0.382 68.494 68.868 0.014 0.000 0.861 406 T HN 0.139 nan 8.240 nan 0.000 0.443 407 L N 0.239 121.503 121.223 0.067 0.000 1.988 407 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 407 L C 2.932 179.900 176.870 0.162 0.000 1.071 407 L CA 1.578 56.491 54.840 0.121 0.000 0.744 407 L CB -0.405 41.695 42.059 0.068 0.000 0.893 407 L HN 0.220 nan 8.230 nan 0.000 0.433 408 R N 0.002 120.557 120.500 0.092 0.000 2.136 408 R HA -0.268 4.071 4.340 -0.002 0.000 0.242 408 R C 2.224 178.580 176.300 0.094 0.000 1.131 408 R CA 2.462 58.608 56.100 0.076 0.000 0.937 408 R CB -0.603 29.721 30.300 0.040 0.000 0.863 408 R HN 0.408 nan 8.270 nan 0.000 0.435 409 I N -0.512 120.112 120.570 0.090 0.000 2.145 409 I HA -0.373 3.796 4.170 -0.002 0.000 0.244 409 I C 2.353 178.539 176.117 0.116 0.000 1.075 409 I CA 1.684 63.035 61.300 0.085 0.000 1.332 409 I CB -0.508 37.539 38.000 0.079 0.000 1.033 409 I HN 0.309 nan 8.210 nan 0.000 0.410 410 Y N 1.583 121.910 120.300 0.043 0.000 2.145 410 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 410 Y C 2.357 178.310 175.900 0.089 0.000 1.145 410 Y CA 1.594 59.727 58.100 0.055 0.000 1.148 410 Y CB -0.389 38.106 38.460 0.059 0.000 0.981 410 Y HN -0.000 nan 8.280 nan 0.000 0.507 411 L N -0.089 121.176 121.223 0.070 0.000 2.083 411 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 411 L C 2.611 179.526 176.870 0.075 0.000 1.083 411 L CA 1.493 56.388 54.840 0.092 0.000 0.752 411 L CB -0.537 41.634 42.059 0.186 0.000 0.899 411 L HN 0.219 nan 8.230 nan 0.000 0.433 412 R N -0.434 120.090 120.500 0.040 0.000 2.091 412 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 412 R C 2.274 178.540 176.300 -0.055 0.000 1.136 412 R CA 1.256 57.370 56.100 0.023 0.000 0.959 412 R CB -0.410 29.902 30.300 0.020 0.000 0.856 412 R HN 0.492 nan 8.270 nan 0.000 0.437 413 Q N 0.481 120.213 119.800 -0.114 0.000 2.045 413 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 413 Q C 2.071 177.918 176.000 -0.255 0.000 0.991 413 Q CA 1.470 57.175 55.803 -0.164 0.000 0.851 413 Q CB -0.026 28.610 28.738 -0.169 0.000 0.911 413 Q HN 0.329 nan 8.270 nan 0.000 0.418 414 E N 0.617 120.571 120.200 -0.409 0.000 2.033 414 E HA -0.218 4.130 4.350 -0.002 0.000 0.199 414 E C 2.089 178.313 176.600 -0.626 0.000 1.011 414 E CA 0.874 56.922 56.400 -0.585 0.000 0.815 414 E CB -0.538 28.678 29.700 -0.805 0.000 0.755 414 E HN 0.213 nan 8.360 nan 0.000 0.451 415 L N 1.029 121.965 121.223 -0.478 0.000 2.013 415 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 415 L C 2.214 178.990 176.870 -0.156 0.000 1.073 415 L CA 2.542 57.252 54.840 -0.216 0.000 0.753 415 L CB -1.143 41.003 42.059 0.145 0.000 0.890 415 L HN 0.158 nan 8.230 nan 0.000 0.432 416 G N -0.806 107.917 108.800 -0.127 0.000 2.459 416 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 416 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 416 G C 1.430 176.264 174.900 -0.111 0.000 1.183 416 G CA 1.098 46.143 45.100 -0.092 0.000 0.776 416 G HN 0.618 nan 8.290 nan 0.000 0.552 417 N N 0.347 118.954 118.700 -0.154 0.000 2.058 417 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 417 N C 1.971 177.398 175.510 -0.138 0.000 1.037 417 N CA 0.887 53.854 53.050 -0.137 0.000 0.848 417 N CB -0.125 38.269 38.487 -0.156 0.000 1.021 417 N HN 0.019 nan 8.380 nan 0.000 0.422 418 K N 0.650 120.931 120.400 -0.199 0.000 2.444 418 K HA -0.128 4.191 4.320 -0.002 0.000 0.200 418 K C 0.918 177.462 176.600 -0.093 0.000 1.045 418 K CA 0.810 57.000 56.287 -0.163 0.000 0.934 418 K CB -0.105 32.262 32.500 -0.222 0.000 0.756 418 K HN 0.201 nan 8.250 nan 0.000 0.477 419 L N -0.934 120.240 121.223 -0.082 0.000 2.858 419 L HA 0.240 4.579 4.340 -0.002 0.000 0.251 419 L C 0.520 177.365 176.870 -0.042 0.000 1.149 419 L CA 0.397 55.208 54.840 -0.049 0.000 0.955 419 L CB 0.138 42.175 42.059 -0.036 0.000 1.289 419 L HN 0.277 nan 8.230 nan 0.000 0.542 420 G N 1.292 110.062 108.800 -0.050 0.000 2.370 420 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.295 420 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.295 420 G C -0.098 174.783 174.900 -0.033 0.000 1.045 420 G CA 0.272 45.349 45.100 -0.039 0.000 1.199 420 G HN 0.243 nan 8.290 nan 0.000 0.513 421 I N -0.640 119.907 120.570 -0.038 0.000 2.571 421 I HA 0.571 4.740 4.170 -0.002 0.000 0.289 421 I C 1.130 177.227 176.117 -0.033 0.000 1.115 421 I CA -0.478 60.804 61.300 -0.031 0.000 1.045 421 I CB 1.539 39.522 38.000 -0.029 0.000 1.238 421 I HN 0.238 nan 8.210 nan 0.000 0.424 422 L N 2.735 123.943 121.223 -0.025 0.000 2.609 422 L HA 0.452 4.791 4.340 -0.002 0.000 0.230 422 L C 0.725 177.584 176.870 -0.018 0.000 1.064 422 L CA 1.257 56.083 54.840 -0.023 0.000 0.873 422 L CB -1.129 40.918 42.059 -0.019 0.000 1.139 422 L HN 0.689 nan 8.230 nan 0.000 0.490 423 D N -0.660 119.731 120.400 -0.014 0.000 2.549 423 D HA 0.456 5.095 4.640 -0.002 0.000 0.270 423 D C 0.544 176.838 176.300 -0.009 0.000 1.181 423 D CA 0.223 54.216 54.000 -0.010 0.000 1.070 423 D CB 0.159 40.954 40.800 -0.008 0.000 1.154 423 D HN 0.771 nan 8.370 nan 0.000 0.602 424 D N -1.280 119.117 120.400 -0.006 0.000 2.662 424 D HA 0.476 5.115 4.640 -0.002 0.000 0.228 424 D C 0.725 177.022 176.300 -0.004 0.000 1.093 424 D CA 0.655 54.653 54.000 -0.004 0.000 1.075 424 D CB -1.073 39.726 40.800 -0.002 0.000 1.122 424 D HN 0.844 nan 8.370 nan 0.000 0.475 425 S N -1.055 114.642 115.700 -0.006 0.000 2.819 425 S HA 0.530 4.999 4.470 -0.002 0.000 0.249 425 S C 1.112 175.709 174.600 -0.005 0.000 1.030 425 S CA 0.566 58.763 58.200 -0.006 0.000 1.052 425 S CB 0.157 63.353 63.200 -0.007 0.000 1.017 425 S HN 0.976 nan 8.310 nan 0.000 0.576 426 Q N 0.684 120.482 119.800 -0.004 0.000 2.274 426 Q HA 0.828 5.166 4.340 -0.002 0.000 0.256 426 Q C 0.529 176.531 176.000 0.003 0.000 0.927 426 Q CA -0.092 55.711 55.803 -0.001 0.000 0.939 426 Q CB -0.604 28.134 28.738 -0.000 0.000 1.201 426 Q HN 1.578 nan 8.270 nan 0.000 0.426 427 L N 0.000 121.226 121.223 0.004 0.000 2.949 427 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 427 L CA 0.000 54.843 54.840 0.004 0.000 0.813 427 L CB 0.000 42.062 42.059 0.004 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502