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 1fid_1_A DATA FIRST_RESID 144 DATA SEQUENCE QIHDITGKDc QDIANKGAKQ SGLYFIKPLK ANQQFLVYcE IDGSGNGWTV DATA SEQUENCE FQKRLDGSVD FKKNWIQYKE GFGHLSPTGT TEFWLGNEKI HLISTQSAIP DATA SEQUENCE YALRVELEDW NGRTSTADYA MFKVGPEADK YRLTYAYFAG GDAGDAFDGF DATA SEQUENCE DFGDDPSDKF FTSHNGMQFS TWDNDNDKFE GNcAEQDGSG WWMNKcHAGH DATA SEQUENCE LNGVYYQGGT YSKASTPNGY DNGIIWATWK TRWYSMKKTT MKIIPFNRLT DATA SEQUENCE IGEGQQHHL 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 144 Q HA 0.000 nan 4.340 nan 0.000 0.214 144 Q C 0.000 175.791 176.000 -0.349 0.000 1.003 144 Q CA 0.000 55.672 55.803 -0.218 0.000 1.022 144 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 145 I N 2.720 123.083 120.570 -0.345 0.000 2.406 145 I HA 0.356 4.529 4.170 0.006 0.000 0.290 145 I C -0.463 175.390 176.117 -0.440 0.000 0.999 145 I CA -0.748 60.318 61.300 -0.390 0.000 1.124 145 I CB 1.443 39.321 38.000 -0.203 0.000 1.289 145 I HN 0.269 nan 8.210 nan 0.000 0.441 146 H N 4.403 123.236 119.070 -0.396 0.000 2.607 146 H HA 0.117 4.677 4.556 0.005 0.000 0.367 146 H C -0.203 175.054 175.328 -0.118 0.000 1.181 146 H CA 0.057 55.883 56.048 -0.369 0.000 1.402 146 H CB 1.165 30.413 29.762 -0.857 0.000 1.474 146 H HN 0.594 nan 8.280 nan 0.000 0.596 147 D N 0.761 121.239 120.400 0.129 0.000 2.305 147 D HA 0.090 4.733 4.640 0.006 0.000 0.206 147 D C 0.432 176.840 176.300 0.180 0.000 0.974 147 D CA 0.270 54.352 54.000 0.137 0.000 0.871 147 D CB 0.393 41.247 40.800 0.089 0.000 0.947 147 D HN 0.368 nan 8.370 nan 0.000 0.516 148 I N 0.851 121.573 120.570 0.253 0.000 2.588 148 I HA 0.075 4.248 4.170 0.006 0.000 0.283 148 I C 0.666 176.926 176.117 0.239 0.000 1.119 148 I CA 0.231 61.657 61.300 0.210 0.000 1.419 148 I CB 1.172 39.278 38.000 0.176 0.000 1.394 148 I HN -0.093 nan 8.210 nan 0.000 0.562 149 T N 3.580 118.206 114.554 0.121 0.000 2.910 149 T HA 0.880 5.233 4.350 0.006 0.000 0.287 149 T C -0.341 174.366 174.700 0.012 0.000 1.050 149 T CA -0.264 61.891 62.100 0.093 0.000 1.011 149 T CB 1.846 70.763 68.868 0.082 0.000 1.195 149 T HN 0.907 nan 8.240 nan 0.000 0.540 150 G N 0.563 109.355 108.800 -0.014 0.000 2.342 150 G HA2 0.309 4.273 3.960 0.006 0.000 0.297 150 G HA3 0.309 4.273 3.960 0.006 0.000 0.297 150 G C 0.002 174.874 174.900 -0.047 0.000 1.313 150 G CA 0.006 45.083 45.100 -0.039 0.000 0.830 150 G HN 0.808 nan 8.290 nan 0.000 0.506 151 K N -0.950 119.429 120.400 -0.035 0.000 2.217 151 K HA 0.210 4.533 4.320 0.006 0.000 0.202 151 K C 0.361 176.960 176.600 -0.002 0.000 1.051 151 K CA 1.703 57.978 56.287 -0.020 0.000 0.952 151 K CB -0.073 32.431 32.500 0.008 0.000 0.736 151 K HN 0.602 nan 8.250 nan 0.000 0.453 152 D N -1.935 118.464 120.400 -0.002 0.000 2.779 152 D HA 0.104 4.747 4.640 0.006 0.000 0.331 152 D C 0.090 176.365 176.300 -0.041 0.000 1.331 152 D CA -0.795 53.219 54.000 0.023 0.000 0.866 152 D CB 0.228 41.122 40.800 0.156 0.000 1.409 152 D HN -0.096 nan 8.370 nan 0.000 0.486 153 c N -0.905 117.672 118.600 -0.038 0.000 2.448 153 c HA 0.009 4.583 4.570 0.006 0.000 0.280 153 c C 2.210 176.205 174.090 -0.158 0.000 1.398 153 c CA 0.930 57.178 56.329 -0.135 0.000 1.774 153 c CB -1.009 41.444 42.510 -0.094 0.000 1.888 153 c HN 0.609 nan 8.230 nan 0.000 0.519 154 Q N 1.578 121.313 119.800 -0.109 0.000 2.187 154 Q HA -0.107 4.236 4.340 0.006 0.000 0.199 154 Q C 1.638 177.560 176.000 -0.131 0.000 0.957 154 Q CA 1.746 57.462 55.803 -0.144 0.000 0.857 154 Q CB -0.448 28.202 28.738 -0.147 0.000 0.929 154 Q HN 0.592 nan 8.270 nan 0.000 0.453 155 D N -0.507 119.831 120.400 -0.104 0.000 2.117 155 D HA -0.093 4.550 4.640 0.006 0.000 0.198 155 D C 1.678 177.909 176.300 -0.116 0.000 0.982 155 D CA 1.042 54.987 54.000 -0.093 0.000 0.828 155 D CB -0.061 40.700 40.800 -0.065 0.000 0.967 155 D HN 0.386 nan 8.370 nan 0.000 0.464 156 I N 0.312 120.783 120.570 -0.164 0.000 2.252 156 I HA -0.224 3.950 4.170 0.006 0.000 0.245 156 I C 2.401 178.384 176.117 -0.222 0.000 1.102 156 I CA 1.014 62.178 61.300 -0.227 0.000 1.385 156 I CB -0.230 37.517 38.000 -0.420 0.000 1.064 156 I HN 0.010 nan 8.210 nan 0.000 0.414 157 A N 0.813 123.501 122.820 -0.220 0.000 1.933 157 A HA -0.202 4.122 4.320 0.006 0.000 0.218 157 A C 1.981 179.490 177.584 -0.124 0.000 1.175 157 A CA 1.759 53.691 52.037 -0.175 0.000 0.628 157 A CB -0.602 18.299 19.000 -0.166 0.000 0.814 157 A HN 0.402 nan 8.150 nan 0.000 0.444 158 N N 0.035 118.666 118.700 -0.115 0.000 2.309 158 N HA -0.083 4.661 4.740 0.006 0.000 0.182 158 N C 1.401 176.868 175.510 -0.072 0.000 1.018 158 N CA 1.151 54.148 53.050 -0.089 0.000 0.876 158 N CB -0.239 38.196 38.487 -0.086 0.000 0.972 158 N HN 0.571 nan 8.380 nan 0.000 0.434 159 K N -0.752 119.604 120.400 -0.074 0.000 2.366 159 K HA 0.099 4.423 4.320 0.006 0.000 0.198 159 K C 0.940 177.514 176.600 -0.043 0.000 1.044 159 K CA 0.749 57.004 56.287 -0.052 0.000 0.973 159 K CB 0.404 32.877 32.500 -0.046 0.000 0.767 159 K HN 0.275 nan 8.250 nan 0.000 0.475 160 G N 0.220 108.987 108.800 -0.055 0.000 2.425 160 G HA2 -0.134 3.829 3.960 0.006 0.000 0.177 160 G HA3 -0.134 3.829 3.960 0.006 0.000 0.177 160 G C 0.058 174.932 174.900 -0.045 0.000 0.999 160 G CA -0.243 44.832 45.100 -0.042 0.000 0.723 160 G HN 0.346 nan 8.290 nan 0.000 0.491 161 A N 0.476 123.257 122.820 -0.066 0.000 2.540 161 A HA 0.576 4.899 4.320 0.006 0.000 0.239 161 A C 1.110 178.648 177.584 -0.077 0.000 1.061 161 A CA 1.347 53.342 52.037 -0.070 0.000 0.758 161 A CB 0.225 19.126 19.000 -0.165 0.000 0.991 161 A HN 0.441 nan 8.150 nan 0.000 0.502 162 K N 0.555 120.920 120.400 -0.059 0.000 2.464 162 K HA 0.108 4.432 4.320 0.006 0.000 0.206 162 K C -0.131 176.443 176.600 -0.044 0.000 1.186 162 K CA -0.000 56.258 56.287 -0.047 0.000 0.990 162 K CB 0.452 32.934 32.500 -0.031 0.000 1.003 162 K HN 0.693 nan 8.250 nan 0.000 0.562 163 Q N 1.170 120.927 119.800 -0.072 0.000 2.282 163 Q HA 0.324 4.667 4.340 0.006 0.000 0.260 163 Q C -0.497 175.488 176.000 -0.025 0.000 0.964 163 Q CA -0.228 55.536 55.803 -0.064 0.000 0.880 163 Q CB 2.099 30.759 28.738 -0.130 0.000 1.286 163 Q HN -0.056 nan 8.270 nan 0.000 0.445 164 S N 0.334 116.040 115.700 0.011 0.000 2.576 164 S HA 0.730 5.203 4.470 0.006 0.000 0.276 164 S C 0.388 174.996 174.600 0.013 0.000 1.339 164 S CA 0.321 58.497 58.200 -0.039 0.000 1.039 164 S CB 0.871 64.080 63.200 0.015 0.000 0.902 164 S HN 0.828 nan 8.310 nan 0.000 0.516 165 G N 0.689 109.392 108.800 -0.162 0.000 2.351 165 G HA2 0.221 4.184 3.960 0.006 0.000 0.279 165 G HA3 0.221 4.184 3.960 0.006 0.000 0.279 165 G C -1.935 172.969 174.900 0.007 0.000 1.297 165 G CA -1.113 44.018 45.100 0.051 0.000 0.886 165 G HN 0.610 nan 8.290 nan 0.000 0.493 166 L N 0.539 121.732 121.223 -0.050 0.000 2.276 166 L HA 0.684 5.028 4.340 0.006 0.000 0.286 166 L C -0.805 175.886 176.870 -0.299 0.000 1.061 166 L CA -0.505 54.265 54.840 -0.117 0.000 0.807 166 L CB 0.815 42.772 42.059 -0.170 0.000 1.177 166 L HN 0.535 nan 8.230 nan 0.000 0.429 167 Y N 1.521 121.754 120.300 -0.112 0.000 2.588 167 Y HA 0.465 5.019 4.550 0.006 0.000 0.343 167 Y C -0.475 175.314 175.900 -0.186 0.000 1.065 167 Y CA -0.691 57.360 58.100 -0.082 0.000 1.038 167 Y CB 1.897 40.346 38.460 -0.018 0.000 1.297 167 Y HN 0.225 nan 8.280 nan 0.000 0.467 168 F N 3.353 123.380 119.950 0.129 0.000 2.394 168 F HA 0.599 5.129 4.527 0.005 0.000 0.340 168 F C 0.216 175.979 175.800 -0.061 0.000 1.105 168 F CA -0.846 57.157 58.000 0.004 0.000 1.124 168 F CB 0.943 39.936 39.000 -0.012 0.000 1.145 168 F HN 0.248 nan 8.300 nan 0.000 0.505 169 I N 0.458 121.005 120.570 -0.039 0.000 2.689 169 I HA 0.564 4.737 4.170 0.006 0.000 0.299 169 I C -1.161 174.756 176.117 -0.334 0.000 1.059 169 I CA -0.990 60.206 61.300 -0.175 0.000 1.055 169 I CB 2.314 40.187 38.000 -0.212 0.000 1.243 169 I HN 0.463 nan 8.210 nan 0.000 0.425 170 K N 5.660 125.937 120.400 -0.205 0.000 2.575 170 K HA 0.535 4.858 4.320 0.006 0.000 0.236 170 K C -2.767 173.768 176.600 -0.109 0.000 0.976 170 K CA -1.617 54.564 56.287 -0.177 0.000 0.985 170 K CB 1.516 33.963 32.500 -0.089 0.000 1.198 170 K HN 0.397 nan 8.250 nan 0.000 0.464 171 P HA 0.000 nan 4.420 nan 0.000 0.268 171 P C -0.220 177.087 177.300 0.012 0.000 1.205 171 P CA -0.137 62.959 63.100 -0.007 0.000 0.771 171 P CB 0.594 32.329 31.700 0.059 0.000 0.858 172 L N 3.922 125.156 121.223 0.019 0.000 2.529 172 L HA -0.129 4.215 4.340 0.006 0.000 0.287 172 L C 1.477 178.360 176.870 0.022 0.000 1.241 172 L CA 0.344 55.194 54.840 0.017 0.000 0.857 172 L CB -0.220 41.851 42.059 0.020 0.000 1.113 172 L HN 0.634 nan 8.230 nan 0.000 0.504 173 K N 0.087 120.500 120.400 0.021 0.000 3.377 173 K HA -0.342 3.981 4.320 0.006 0.000 0.314 173 K C 0.869 177.491 176.600 0.037 0.000 1.246 173 K CA 1.216 57.518 56.287 0.026 0.000 0.961 173 K CB -2.018 30.497 32.500 0.024 0.000 1.233 173 K HN 0.639 nan 8.250 nan 0.000 0.428 174 A N 1.312 124.160 122.820 0.046 0.000 1.943 174 A HA 0.034 4.357 4.320 0.006 0.000 0.213 174 A C 0.855 178.482 177.584 0.071 0.000 1.181 174 A CA 0.839 52.919 52.037 0.072 0.000 0.653 174 A CB -0.067 19.000 19.000 0.112 0.000 0.833 174 A HN 0.477 nan 8.150 nan 0.000 0.451 175 N N -0.227 118.505 118.700 0.054 0.000 2.754 175 N HA -0.139 4.604 4.740 0.006 0.000 0.248 175 N C -0.577 174.971 175.510 0.064 0.000 1.093 175 N CA 1.243 54.319 53.050 0.043 0.000 0.699 175 N CB -1.411 37.097 38.487 0.035 0.000 1.016 175 N HN 0.802 nan 8.380 nan 0.000 0.552 176 Q N -0.135 119.722 119.800 0.096 0.000 2.359 176 Q HA 0.466 4.810 4.340 0.006 0.000 0.274 176 Q C -0.703 175.376 176.000 0.131 0.000 1.074 176 Q CA -0.534 55.368 55.803 0.165 0.000 0.810 176 Q CB 2.321 31.224 28.738 0.275 0.000 1.342 176 Q HN 0.119 nan 8.270 nan 0.000 0.427 177 Q N 2.238 122.120 119.800 0.136 0.000 2.356 177 Q HA 0.673 5.017 4.340 0.006 0.000 0.270 177 Q C -1.304 174.856 176.000 0.267 0.000 1.058 177 Q CA -0.622 55.190 55.803 0.016 0.000 0.802 177 Q CB 1.965 30.677 28.738 -0.045 0.000 1.303 177 Q HN 0.552 nan 8.270 nan 0.000 0.444 178 F N -1.301 118.825 119.950 0.293 0.000 2.654 178 F HA 0.523 5.052 4.527 0.004 0.000 0.308 178 F C -1.381 174.488 175.800 0.114 0.000 1.108 178 F CA -1.377 56.778 58.000 0.257 0.000 0.957 178 F CB 0.837 39.898 39.000 0.101 0.000 1.309 178 F HN 0.291 nan 8.300 nan 0.000 0.446 179 L N 3.251 124.515 121.223 0.068 0.000 2.416 179 L HA 0.632 4.975 4.340 0.006 0.000 0.272 179 L C -0.082 176.789 176.870 0.002 0.000 1.161 179 L CA -0.659 54.032 54.840 -0.249 0.000 0.845 179 L CB 1.267 43.105 42.059 -0.368 0.000 1.119 179 L HN 0.746 nan 8.230 nan 0.000 0.464 180 V N 1.122 121.026 119.914 -0.017 0.000 3.159 180 V HA 0.426 4.550 4.120 0.006 0.000 0.308 180 V C -1.434 174.711 176.094 0.084 0.000 1.190 180 V CA -1.044 61.298 62.300 0.070 0.000 1.037 180 V CB 1.873 33.785 31.823 0.149 0.000 1.060 180 V HN 0.534 nan 8.190 nan 0.000 0.437 181 Y N 1.725 122.024 120.300 -0.003 0.000 2.335 181 Y HA 0.727 5.280 4.550 0.006 0.000 0.339 181 Y C -0.111 175.879 175.900 0.150 0.000 0.987 181 Y CA -0.520 57.612 58.100 0.054 0.000 1.140 181 Y CB 1.027 39.479 38.460 -0.014 0.000 1.173 181 Y HN 0.968 nan 8.280 nan 0.000 0.486 182 c N 6.155 124.534 118.600 -0.367 0.000 2.319 182 c HA 0.328 4.901 4.570 0.006 0.000 0.335 182 c C -0.106 173.716 174.090 -0.447 0.000 1.274 182 c CA -0.827 55.352 56.329 -0.250 0.000 1.806 182 c CB 0.510 42.885 42.510 -0.225 0.000 2.329 182 c HN 0.828 nan 8.230 nan 0.000 0.524 183 E N 3.234 123.385 120.200 -0.081 0.000 2.073 183 E HA 0.487 4.841 4.350 0.006 0.000 0.269 183 E C -1.163 175.517 176.600 0.134 0.000 0.917 183 E CA -0.144 56.293 56.400 0.062 0.000 0.757 183 E CB 0.510 30.353 29.700 0.238 0.000 1.111 183 E HN 0.653 nan 8.360 nan 0.000 0.410 184 I N 4.974 125.568 120.570 0.040 0.000 2.355 184 I HA 0.181 4.355 4.170 0.006 0.000 0.288 184 I C -0.044 176.104 176.117 0.052 0.000 0.999 184 I CA -0.864 60.450 61.300 0.022 0.000 1.163 184 I CB 1.205 39.166 38.000 -0.066 0.000 1.316 184 I HN 0.553 nan 8.210 nan 0.000 0.454 185 D N 4.310 124.757 120.400 0.078 0.000 2.549 185 D HA 0.266 4.910 4.640 0.006 0.000 0.270 185 D C 1.269 177.586 176.300 0.028 0.000 1.181 185 D CA -0.637 53.404 54.000 0.068 0.000 1.070 185 D CB 0.741 41.609 40.800 0.114 0.000 1.154 185 D HN 0.467 nan 8.370 nan 0.000 0.602 186 G N -1.112 107.703 108.800 0.026 0.000 2.443 186 G HA2 -0.178 3.785 3.960 0.006 0.000 0.219 186 G HA3 -0.178 3.785 3.960 0.006 0.000 0.219 186 G C 1.216 176.117 174.900 0.001 0.000 1.131 186 G CA 0.564 45.669 45.100 0.009 0.000 0.775 186 G HN 0.425 nan 8.290 nan 0.000 0.547 187 S N 0.018 115.723 115.700 0.008 0.000 2.555 187 S HA 0.249 4.723 4.470 0.006 0.000 0.230 187 S C 1.901 176.483 174.600 -0.030 0.000 0.978 187 S CA 0.938 59.135 58.200 -0.006 0.000 0.934 187 S CB -0.118 63.088 63.200 0.010 0.000 0.766 187 S HN 1.241 nan 8.310 nan 0.000 0.533 188 G N 1.813 110.592 108.800 -0.035 0.000 2.132 188 G HA2 -0.210 3.753 3.960 0.006 0.000 0.234 188 G HA3 -0.210 3.753 3.960 0.006 0.000 0.234 188 G C -0.291 174.549 174.900 -0.100 0.000 0.989 188 G CA -0.447 44.615 45.100 -0.063 0.000 0.676 188 G HN 0.434 nan 8.290 nan 0.000 0.522 189 N N 0.654 119.295 118.700 -0.098 0.000 2.479 189 N HA 0.554 5.297 4.740 0.006 0.000 0.285 189 N C 0.334 175.720 175.510 -0.207 0.000 1.075 189 N CA 0.728 53.653 53.050 -0.208 0.000 0.967 189 N CB 1.593 39.950 38.487 -0.217 0.000 1.137 189 N HN 0.529 nan 8.380 nan 0.000 0.472 190 G N 1.553 110.168 108.800 -0.309 0.000 2.728 190 G HA2 0.404 4.367 3.960 0.006 0.000 0.296 190 G HA3 0.404 4.367 3.960 0.006 0.000 0.296 190 G C -1.171 173.600 174.900 -0.215 0.000 1.401 190 G CA -0.567 44.411 45.100 -0.203 0.000 1.007 190 G HN 0.427 nan 8.290 nan 0.000 0.527 191 W N 1.730 123.017 121.300 -0.021 0.000 2.316 191 W HA 0.455 5.119 4.660 0.006 0.000 0.311 191 W C 0.386 176.927 176.519 0.037 0.000 1.217 191 W CA -0.441 56.918 57.345 0.024 0.000 1.199 191 W CB 1.616 31.090 29.460 0.024 0.000 1.202 191 W HN 0.265 nan 8.180 nan 0.000 0.528 192 T N 3.374 118.114 114.554 0.309 0.000 2.738 192 T HA 0.321 4.675 4.350 0.006 0.000 0.298 192 T C -0.127 174.761 174.700 0.313 0.000 0.962 192 T CA -0.595 61.655 62.100 0.250 0.000 0.972 192 T CB 0.237 69.223 68.868 0.196 0.000 0.928 192 T HN 0.080 nan 8.240 nan 0.000 0.474 193 V N 5.460 125.574 119.914 0.333 0.000 2.498 193 V HA 0.286 4.410 4.120 0.006 0.000 0.279 193 V C 0.620 176.944 176.094 0.383 0.000 1.048 193 V CA -0.275 62.203 62.300 0.297 0.000 0.967 193 V CB 0.266 32.337 31.823 0.414 0.000 0.988 193 V HN 0.971 nan 8.190 nan 0.000 0.473 194 F N 1.099 121.100 119.950 0.084 0.000 2.746 194 F HA 0.496 5.027 4.527 0.007 0.000 0.313 194 F C 0.396 175.964 175.800 -0.386 0.000 1.095 194 F CA -0.121 57.850 58.000 -0.049 0.000 1.224 194 F CB 0.407 39.288 39.000 -0.199 0.000 1.060 194 F HN 0.437 nan 8.300 nan 0.000 0.584 195 Q N 1.940 121.314 119.800 -0.710 0.000 2.340 195 Q HA 0.485 4.828 4.340 0.006 0.000 0.276 195 Q C -1.985 173.601 176.000 -0.690 0.000 1.048 195 Q CA -0.574 54.843 55.803 -0.643 0.000 0.832 195 Q CB 2.849 31.506 28.738 -0.136 0.000 1.373 195 Q HN 0.275 nan 8.270 nan 0.000 0.409 196 K N 2.167 122.165 120.400 -0.669 0.000 2.550 196 K HA 0.522 4.845 4.320 0.006 0.000 0.252 196 K C -1.711 174.773 176.600 -0.193 0.000 0.943 196 K CA -0.432 55.617 56.287 -0.396 0.000 0.806 196 K CB 1.258 33.543 32.500 -0.358 0.000 1.289 196 K HN 0.458 nan 8.250 nan 0.000 0.435 197 R N 3.939 124.349 120.500 -0.149 0.000 2.686 197 R HA 0.546 4.889 4.340 0.006 0.000 0.283 197 R C -0.330 175.933 176.300 -0.062 0.000 0.978 197 R CA -0.753 55.287 56.100 -0.100 0.000 0.897 197 R CB 1.214 31.448 30.300 -0.110 0.000 1.192 197 R HN 0.672 nan 8.270 nan 0.000 0.457 198 L N -1.593 119.579 121.223 -0.085 0.000 4.379 198 L HA 0.349 4.692 4.340 0.006 0.000 0.437 198 L C 0.285 177.016 176.870 -0.232 0.000 0.984 198 L CA 0.209 54.990 54.840 -0.098 0.000 1.693 198 L CB 0.090 42.090 42.059 -0.097 0.000 1.966 198 L HN 0.537 nan 8.230 nan 0.000 0.629 199 D N -0.589 119.501 120.400 -0.515 0.000 2.480 199 D HA 0.290 4.934 4.640 0.006 0.000 0.276 199 D C 1.348 177.103 176.300 -0.908 0.000 1.294 199 D CA 0.489 54.122 54.000 -0.612 0.000 0.829 199 D CB 0.109 40.766 40.800 -0.238 0.000 1.242 199 D HN 0.435 nan 8.370 nan 0.000 0.513 200 G N 0.913 109.015 108.800 -1.163 0.000 2.153 200 G HA2 -0.344 3.619 3.960 0.006 0.000 0.252 200 G HA3 -0.344 3.619 3.960 0.006 0.000 0.252 200 G C 1.078 175.874 174.900 -0.173 0.000 0.994 200 G CA 0.980 45.722 45.100 -0.596 0.000 0.698 200 G HN 0.840 nan 8.290 nan 0.000 0.521 201 S N -1.959 113.671 115.700 -0.117 0.000 2.496 201 S HA 0.435 4.908 4.470 0.006 0.000 0.224 201 S C 0.791 175.450 174.600 0.098 0.000 0.996 201 S CA 0.782 58.982 58.200 -0.000 0.000 0.927 201 S CB 0.738 63.939 63.200 0.001 0.000 0.774 201 S HN 0.844 nan 8.310 nan 0.000 0.524 202 V N 2.688 122.707 119.914 0.176 0.000 2.417 202 V HA 0.389 4.512 4.120 0.006 0.000 0.291 202 V C -0.666 175.598 176.094 0.283 0.000 1.024 202 V CA -0.978 61.466 62.300 0.239 0.000 0.861 202 V CB 1.618 33.639 31.823 0.331 0.000 0.985 202 V HN 0.239 nan 8.190 nan 0.000 0.436 203 D N 3.056 123.522 120.400 0.110 0.000 2.339 203 D HA 0.181 4.824 4.640 0.006 0.000 0.256 203 D C 0.287 176.579 176.300 -0.013 0.000 1.214 203 D CA 0.014 54.058 54.000 0.074 0.000 0.877 203 D CB 0.828 41.611 40.800 -0.029 0.000 1.111 203 D HN 0.369 nan 8.370 nan 0.000 0.478 204 F N 2.202 122.156 119.950 0.008 0.000 2.797 204 F HA 0.117 4.647 4.527 0.005 0.000 0.302 204 F C 1.647 177.491 175.800 0.073 0.000 1.130 204 F CA 0.054 58.092 58.000 0.063 0.000 1.387 204 F CB 0.030 39.161 39.000 0.218 0.000 1.107 204 F HN 0.246 nan 8.300 nan 0.000 0.577 205 K N 2.127 122.604 120.400 0.128 0.000 2.111 205 K HA 0.087 4.411 4.320 0.006 0.000 0.249 205 K C -0.232 176.431 176.600 0.105 0.000 1.157 205 K CA 0.035 56.421 56.287 0.165 0.000 1.048 205 K CB -0.206 32.348 32.500 0.089 0.000 1.498 205 K HN -0.111 nan 8.250 nan 0.000 0.344 206 K N 1.808 122.296 120.400 0.145 0.000 2.295 206 K HA 0.205 4.529 4.320 0.006 0.000 0.239 206 K C -0.044 176.768 176.600 0.354 0.000 0.991 206 K CA -0.951 55.340 56.287 0.008 0.000 0.845 206 K CB 1.275 33.340 32.500 -0.724 0.000 1.197 206 K HN 0.600 nan 8.250 nan 0.000 0.441 207 N N -0.672 118.183 118.700 0.259 0.000 2.366 207 N HA 0.009 4.752 4.740 0.006 0.000 0.277 207 N C 1.027 176.653 175.510 0.194 0.000 1.275 207 N CA -0.425 52.689 53.050 0.107 0.000 0.964 207 N CB 0.143 38.655 38.487 0.042 0.000 1.167 207 N HN 0.701 nan 8.380 nan 0.000 0.568 208 W N -0.023 121.231 121.300 -0.077 0.000 2.333 208 W HA -0.151 4.512 4.660 0.004 0.000 0.316 208 W C 1.321 177.896 176.519 0.093 0.000 1.215 208 W CA 1.002 58.364 57.345 0.029 0.000 1.278 208 W CB -0.126 29.306 29.460 -0.047 0.000 1.154 208 W HN 0.333 nan 8.180 nan 0.000 0.486 209 I N 1.165 121.837 120.570 0.170 0.000 2.264 209 I HA -0.317 3.857 4.170 0.006 0.000 0.248 209 I C 2.419 178.545 176.117 0.013 0.000 1.111 209 I CA 1.699 63.045 61.300 0.076 0.000 1.382 209 I CB -1.324 36.743 38.000 0.112 0.000 1.060 209 I HN 0.214 nan 8.210 nan 0.000 0.418 210 Q N -0.770 119.051 119.800 0.036 0.000 2.119 210 Q HA -0.200 4.144 4.340 0.006 0.000 0.201 210 Q C 2.195 178.244 176.000 0.082 0.000 0.972 210 Q CA 1.406 57.225 55.803 0.027 0.000 0.847 210 Q CB -0.196 28.490 28.738 -0.087 0.000 0.903 210 Q HN 0.444 nan 8.270 nan 0.000 0.433 211 Y N 1.061 121.366 120.300 0.008 0.000 2.352 211 Y HA -0.151 4.402 4.550 0.005 0.000 0.292 211 Y C 2.318 178.073 175.900 -0.240 0.000 1.136 211 Y CA 1.135 59.198 58.100 -0.061 0.000 1.227 211 Y CB 0.143 38.455 38.460 -0.247 0.000 0.991 211 Y HN -0.004 nan 8.280 nan 0.000 0.545 212 K N 0.445 120.700 120.400 -0.241 0.000 2.062 212 K HA -0.161 4.162 4.320 0.006 0.000 0.205 212 K C 1.449 177.931 176.600 -0.197 0.000 1.051 212 K CA 1.787 57.862 56.287 -0.354 0.000 0.941 212 K CB 0.008 32.344 32.500 -0.273 0.000 0.719 212 K HN 0.283 nan 8.250 nan 0.000 0.440 213 E N -0.585 119.560 120.200 -0.092 0.000 2.250 213 E HA 0.127 4.480 4.350 0.006 0.000 0.192 213 E C 0.102 176.657 176.600 -0.075 0.000 0.986 213 E CA 0.382 56.736 56.400 -0.077 0.000 0.849 213 E CB 0.721 30.402 29.700 -0.031 0.000 0.797 213 E HN 0.496 nan 8.360 nan 0.000 0.482 214 G N 0.561 109.358 108.800 -0.006 0.000 2.617 214 G HA2 0.050 4.013 3.960 0.006 0.000 0.686 214 G HA3 0.050 4.013 3.960 0.006 0.000 0.686 214 G C -0.781 174.129 174.900 0.017 0.000 1.214 214 G CA -0.550 44.516 45.100 -0.057 0.000 0.796 214 G HN 0.181 nan 8.290 nan 0.000 0.654 215 F N -0.973 118.928 119.950 -0.081 0.000 2.741 215 F HA 0.939 5.469 4.527 0.006 0.000 0.313 215 F C 0.756 176.455 175.800 -0.168 0.000 1.153 215 F CA -0.150 57.743 58.000 -0.179 0.000 0.931 215 F CB 1.104 39.933 39.000 -0.285 0.000 1.335 215 F HN 2.478 nan 8.300 nan 0.000 0.460 216 G N 0.934 109.692 108.800 -0.070 0.000 2.472 216 G HA2 0.257 4.220 3.960 0.006 0.000 0.205 216 G HA3 0.257 4.220 3.960 0.006 0.000 0.205 216 G C -2.014 172.531 174.900 -0.592 0.000 1.270 216 G CA -0.384 44.565 45.100 -0.251 0.000 0.974 216 G HN 1.406 nan 8.290 nan 0.000 0.542 217 H N -1.290 117.837 119.070 0.094 0.000 2.930 217 H HA 0.717 5.277 4.556 0.006 0.000 0.371 217 H C -0.258 174.988 175.328 -0.137 0.000 1.169 217 H CA -0.790 55.248 56.048 -0.017 0.000 1.157 217 H CB 1.608 31.368 29.762 -0.002 0.000 1.789 217 H HN 0.534 nan 8.280 nan 0.000 0.547 218 L N 2.159 123.309 121.223 -0.123 0.000 2.307 218 L HA 0.620 4.963 4.340 0.006 0.000 0.284 218 L C -0.262 176.541 176.870 -0.113 0.000 1.023 218 L CA -0.616 54.053 54.840 -0.285 0.000 0.810 218 L CB 1.419 43.285 42.059 -0.322 0.000 1.231 218 L HN 0.756 nan 8.230 nan 0.000 0.423 219 S N 1.180 116.818 115.700 -0.104 0.000 2.570 219 S HA 0.536 5.009 4.470 0.006 0.000 0.286 219 S C -2.396 172.223 174.600 0.033 0.000 1.099 219 S CA -1.433 56.740 58.200 -0.044 0.000 0.913 219 S CB 2.201 65.372 63.200 -0.049 0.000 1.085 219 S HN 0.277 nan 8.310 nan 0.000 0.480 220 P HA -0.068 nan 4.420 nan 0.000 0.218 220 P C 1.344 178.764 177.300 0.200 0.000 1.148 220 P CA 1.460 64.625 63.100 0.108 0.000 0.822 220 P CB -0.172 31.534 31.700 0.011 0.000 0.784 221 T N -5.676 108.938 114.554 0.101 0.000 3.081 221 T HA 0.273 4.626 4.350 0.006 0.000 0.250 221 T C 1.423 176.128 174.700 0.009 0.000 1.100 221 T CA 0.347 62.497 62.100 0.084 0.000 1.038 221 T CB -0.852 68.030 68.868 0.023 0.000 0.962 221 T HN 0.201 nan 8.240 nan 0.000 0.516 222 G N 2.252 110.942 108.800 -0.183 0.000 2.295 222 G HA2 -0.253 3.710 3.960 0.006 0.000 0.287 222 G HA3 -0.253 3.710 3.960 0.006 0.000 0.287 222 G C 0.435 175.188 174.900 -0.246 0.000 1.055 222 G CA 0.492 45.239 45.100 -0.589 0.000 0.922 222 G HN 1.014 nan 8.290 nan 0.000 0.503 223 T N -2.492 111.984 114.554 -0.129 0.000 3.296 223 T HA 0.543 4.897 4.350 0.006 0.000 0.285 223 T C 0.534 175.214 174.700 -0.033 0.000 1.014 223 T CA 0.625 62.682 62.100 -0.071 0.000 0.920 223 T CB 0.675 69.512 68.868 -0.051 0.000 1.143 223 T HN 1.215 nan 8.240 nan 0.000 0.522 224 T N -1.168 113.391 114.554 0.009 0.000 2.907 224 T HA 0.618 4.971 4.350 0.006 0.000 0.292 224 T C -0.797 174.034 174.700 0.218 0.000 1.043 224 T CA -0.957 61.203 62.100 0.099 0.000 1.003 224 T CB 2.279 71.221 68.868 0.123 0.000 1.084 224 T HN 0.227 nan 8.240 nan 0.000 0.483 225 E N 0.988 121.334 120.200 0.245 0.000 2.313 225 E HA 0.641 4.994 4.350 0.006 0.000 0.272 225 E C -0.822 176.032 176.600 0.423 0.000 1.038 225 E CA -0.683 55.884 56.400 0.278 0.000 0.863 225 E CB 1.014 30.884 29.700 0.283 0.000 1.060 225 E HN 0.678 nan 8.360 nan 0.000 0.402 226 F N -1.078 118.986 119.950 0.189 0.000 2.807 226 F HA 0.484 5.014 4.527 0.005 0.000 0.316 226 F C -2.156 173.678 175.800 0.057 0.000 1.162 226 F CA -1.288 56.714 58.000 0.004 0.000 0.910 226 F CB 1.164 40.119 39.000 -0.075 0.000 1.314 226 F HN 0.539 nan 8.300 nan 0.000 0.454 227 W N 4.594 125.634 121.300 -0.433 0.000 2.756 227 W HA 0.412 5.075 4.660 0.006 0.000 0.333 227 W C -0.536 175.861 176.519 -0.203 0.000 1.025 227 W CA -0.937 56.136 57.345 -0.453 0.000 1.246 227 W CB 2.179 30.993 29.460 -1.075 0.000 1.358 227 W HN 0.874 nan 8.180 nan 0.000 0.444 228 L N 5.296 126.304 121.223 -0.358 0.000 2.131 228 L HA 0.165 4.508 4.340 0.006 0.000 0.210 228 L C 0.869 177.518 176.870 -0.367 0.000 1.092 228 L CA 2.638 57.354 54.840 -0.207 0.000 0.759 228 L CB -0.642 41.379 42.059 -0.064 0.000 0.903 228 L HN 0.701 nan 8.230 nan 0.000 0.435 229 G N -1.507 106.940 108.800 -0.589 0.000 3.187 229 G HA2 -0.188 3.776 3.960 0.006 0.000 0.682 229 G HA3 -0.188 3.776 3.960 0.006 0.000 0.682 229 G C 0.102 174.771 174.900 -0.385 0.000 1.266 229 G CA -0.141 44.791 45.100 -0.280 0.000 0.902 229 G HN 0.075 nan 8.290 nan 0.000 0.589 230 N N 0.422 118.905 118.700 -0.361 0.000 2.149 230 N HA -0.114 4.629 4.740 0.006 0.000 0.188 230 N C 2.004 177.080 175.510 -0.724 0.000 1.019 230 N CA 1.619 54.212 53.050 -0.762 0.000 0.857 230 N CB -0.025 37.532 38.487 -1.551 0.000 0.997 230 N HN 0.763 nan 8.380 nan 0.000 0.426 231 E N 1.414 121.315 120.200 -0.498 0.000 2.051 231 E HA -0.084 4.270 4.350 0.006 0.000 0.192 231 E C 1.572 178.100 176.600 -0.120 0.000 0.991 231 E CA 1.421 57.754 56.400 -0.113 0.000 0.799 231 E CB -0.004 29.674 29.700 -0.037 0.000 0.748 231 E HN 0.290 nan 8.360 nan 0.000 0.449 232 K N -0.194 120.021 120.400 -0.309 0.000 2.097 232 K HA -0.045 4.278 4.320 0.006 0.000 0.205 232 K C 2.238 178.712 176.600 -0.211 0.000 1.050 232 K CA 1.439 57.483 56.287 -0.406 0.000 0.938 232 K CB -0.206 31.849 32.500 -0.743 0.000 0.718 232 K HN 0.204 nan 8.250 nan 0.000 0.442 233 I N 0.355 120.759 120.570 -0.277 0.000 2.286 233 I HA -0.280 3.893 4.170 0.006 0.000 0.248 233 I C 2.546 178.562 176.117 -0.168 0.000 1.115 233 I CA 1.300 62.417 61.300 -0.306 0.000 1.392 233 I CB -0.367 37.317 38.000 -0.528 0.000 1.065 233 I HN 0.243 nan 8.210 nan 0.000 0.418 234 H N 1.577 120.558 119.070 -0.149 0.000 2.293 234 H HA -0.119 4.440 4.556 0.005 0.000 0.300 234 H C 2.115 177.429 175.328 -0.023 0.000 1.082 234 H CA 1.767 57.790 56.048 -0.042 0.000 1.308 234 H CB -0.330 29.503 29.762 0.117 0.000 1.375 234 H HN 0.163 nan 8.280 nan 0.000 0.495 235 L N -0.271 120.801 121.223 -0.252 0.000 2.042 235 L HA -0.188 4.155 4.340 0.006 0.000 0.210 235 L C 2.600 179.398 176.870 -0.119 0.000 1.076 235 L CA 1.644 56.361 54.840 -0.205 0.000 0.749 235 L CB -0.469 41.613 42.059 0.038 0.000 0.893 235 L HN 0.344 nan 8.230 nan 0.000 0.432 236 I N -0.357 120.175 120.570 -0.064 0.000 2.163 236 I HA -0.256 3.917 4.170 0.006 0.000 0.240 236 I C 2.767 178.738 176.117 -0.242 0.000 1.081 236 I CA 1.569 62.816 61.300 -0.088 0.000 1.353 236 I CB -0.408 37.543 38.000 -0.083 0.000 1.054 236 I HN 0.303 nan 8.210 nan 0.000 0.407 237 S N -0.342 115.167 115.700 -0.318 0.000 2.447 237 S HA -0.130 4.343 4.470 0.006 0.000 0.233 237 S C 1.633 176.207 174.600 -0.042 0.000 1.006 237 S CA 1.339 59.357 58.200 -0.303 0.000 0.957 237 S CB -0.872 62.174 63.200 -0.257 0.000 0.773 237 S HN 0.598 nan 8.310 nan 0.000 0.507 238 T N -0.810 113.681 114.554 -0.105 0.000 3.182 238 T HA 0.267 4.620 4.350 0.006 0.000 0.277 238 T C 1.409 176.094 174.700 -0.025 0.000 1.013 238 T CA -0.053 62.014 62.100 -0.055 0.000 0.900 238 T CB 0.036 68.831 68.868 -0.122 0.000 1.098 238 T HN 0.644 nan 8.240 nan 0.000 0.543 239 Q N 1.695 121.514 119.800 0.030 0.000 2.291 239 Q HA 0.047 4.390 4.340 0.006 0.000 0.205 239 Q C 1.056 177.089 176.000 0.055 0.000 0.970 239 Q CA 1.060 56.888 55.803 0.041 0.000 0.876 239 Q CB -0.247 28.532 28.738 0.068 0.000 0.935 239 Q HN 0.629 nan 8.270 nan 0.000 0.455 240 S N -1.816 113.931 115.700 0.079 0.000 2.843 240 S HA 0.693 5.167 4.470 0.006 0.000 0.301 240 S C 0.299 174.929 174.600 0.050 0.000 1.206 240 S CA -0.515 57.715 58.200 0.049 0.000 0.875 240 S CB 0.720 63.939 63.200 0.032 0.000 1.248 240 S HN 0.126 nan 8.310 nan 0.000 0.555 241 A N -0.130 122.709 122.820 0.030 0.000 2.169 241 A HA 0.406 4.729 4.320 0.006 0.000 0.212 241 A C 0.750 178.349 177.584 0.025 0.000 1.153 241 A CA 0.083 52.139 52.037 0.031 0.000 0.756 241 A CB -0.899 18.115 19.000 0.023 0.000 0.813 241 A HN 0.673 nan 8.150 nan 0.000 0.471 242 I N 2.891 123.458 120.570 -0.005 0.000 2.505 242 I HA 0.122 4.295 4.170 0.006 0.000 0.287 242 I C -1.899 174.179 176.117 -0.065 0.000 1.104 242 I CA -1.622 59.646 61.300 -0.054 0.000 1.387 242 I CB 0.678 38.603 38.000 -0.125 0.000 1.404 242 I HN 0.173 nan 8.210 nan 0.000 0.528 243 P HA 0.117 nan 4.420 nan 0.000 0.271 243 P C -1.352 175.965 177.300 0.029 0.000 1.218 243 P CA 0.092 63.245 63.100 0.087 0.000 0.780 243 P CB 0.652 32.448 31.700 0.161 0.000 0.901 244 Y N 0.203 120.582 120.300 0.132 0.000 2.528 244 Y HA 0.569 5.122 4.550 0.004 0.000 0.335 244 Y C 0.636 176.599 175.900 0.106 0.000 1.093 244 Y CA -0.645 57.546 58.100 0.153 0.000 1.134 244 Y CB 1.890 40.479 38.460 0.214 0.000 1.253 244 Y HN 0.443 nan 8.280 nan 0.000 0.478 245 A N 2.236 125.218 122.820 0.271 0.000 2.350 245 A HA 0.692 5.016 4.320 0.006 0.000 0.324 245 A C -1.838 175.855 177.584 0.183 0.000 1.118 245 A CA -0.662 51.425 52.037 0.083 0.000 0.783 245 A CB 1.051 20.084 19.000 0.054 0.000 1.236 245 A HN 0.668 nan 8.150 nan 0.000 0.457 246 L N 1.714 122.984 121.223 0.078 0.000 2.295 246 L HA 0.746 5.090 4.340 0.006 0.000 0.285 246 L C 0.073 176.973 176.870 0.050 0.000 1.035 246 L CA -0.273 54.533 54.840 -0.056 0.000 0.806 246 L CB 1.234 43.060 42.059 -0.388 0.000 1.214 246 L HN 0.749 nan 8.230 nan 0.000 0.426 247 R N 4.231 124.740 120.500 0.014 0.000 2.393 247 R HA 0.695 5.039 4.340 0.006 0.000 0.315 247 R C -1.886 174.257 176.300 -0.261 0.000 0.952 247 R CA -0.647 55.381 56.100 -0.120 0.000 0.842 247 R CB 1.632 31.767 30.300 -0.276 0.000 1.163 247 R HN 0.579 nan 8.270 nan 0.000 0.450 248 V N 4.344 124.082 119.914 -0.292 0.000 2.347 248 V HA 0.261 4.384 4.120 0.006 0.000 0.280 248 V C -0.279 175.512 176.094 -0.505 0.000 1.021 248 V CA -0.467 61.576 62.300 -0.427 0.000 0.847 248 V CB 1.354 32.817 31.823 -0.600 0.000 0.990 248 V HN 0.806 nan 8.190 nan 0.000 0.444 249 E N 5.262 125.180 120.200 -0.470 0.000 2.158 249 E HA 0.673 5.026 4.350 0.006 0.000 0.271 249 E C -1.465 174.876 176.600 -0.430 0.000 0.911 249 E CA -0.533 55.596 56.400 -0.452 0.000 0.767 249 E CB 1.287 30.742 29.700 -0.408 0.000 1.120 249 E HN 0.598 nan 8.360 nan 0.000 0.405 250 L N 3.228 124.163 121.223 -0.480 0.000 2.354 250 L HA 0.580 4.923 4.340 0.006 0.000 0.269 250 L C -0.421 176.297 176.870 -0.254 0.000 1.005 250 L CA -0.834 53.781 54.840 -0.375 0.000 0.819 250 L CB 2.114 43.890 42.059 -0.472 0.000 1.311 250 L HN 0.570 nan 8.230 nan 0.000 0.423 251 E N 1.449 121.620 120.200 -0.049 0.000 2.256 251 E HA 0.254 4.608 4.350 0.006 0.000 0.268 251 E C -1.677 175.013 176.600 0.150 0.000 0.877 251 E CA -0.688 55.742 56.400 0.051 0.000 0.757 251 E CB 2.107 31.765 29.700 -0.071 0.000 1.183 251 E HN 0.680 nan 8.360 nan 0.000 0.418 252 D N 1.867 122.439 120.400 0.287 0.000 2.466 252 D HA 0.067 4.710 4.640 0.006 0.000 0.262 252 D C 0.404 176.737 176.300 0.055 0.000 1.177 252 D CA -0.436 53.705 54.000 0.236 0.000 1.035 252 D CB 0.279 41.157 40.800 0.131 0.000 1.105 252 D HN 0.521 nan 8.370 nan 0.000 0.551 253 W N -0.833 120.598 121.300 0.219 0.000 2.825 253 W HA 0.134 4.797 4.660 0.006 0.000 0.243 253 W C 0.964 177.543 176.519 0.101 0.000 1.293 253 W CA 0.074 57.495 57.345 0.126 0.000 1.403 253 W CB -0.586 28.919 29.460 0.075 0.000 1.134 253 W HN 0.408 nan 8.180 nan 0.000 0.666 254 N N -0.876 117.967 118.700 0.238 0.000 2.230 254 N HA 0.218 4.961 4.740 0.006 0.000 0.202 254 N C 1.462 177.030 175.510 0.097 0.000 1.119 254 N CA 0.552 53.691 53.050 0.149 0.000 0.851 254 N CB 0.611 39.162 38.487 0.107 0.000 0.990 254 N HN 0.049 nan 8.380 nan 0.000 0.497 255 G N 1.005 109.852 108.800 0.078 0.000 2.205 255 G HA2 -0.328 3.636 3.960 0.006 0.000 0.261 255 G HA3 -0.328 3.636 3.960 0.006 0.000 0.261 255 G C 0.142 175.083 174.900 0.068 0.000 0.980 255 G CA -0.215 44.913 45.100 0.047 0.000 0.632 255 G HN 0.276 nan 8.290 nan 0.000 0.533 256 R N 1.111 121.684 120.500 0.122 0.000 2.490 256 R HA 0.545 4.888 4.340 0.006 0.000 0.280 256 R C 0.658 177.111 176.300 0.256 0.000 1.077 256 R CA 0.636 56.844 56.100 0.180 0.000 1.065 256 R CB 0.740 31.173 30.300 0.222 0.000 1.003 256 R HN 0.419 nan 8.270 nan 0.000 0.470 257 T N -1.712 112.914 114.554 0.120 0.000 2.930 257 T HA 0.675 5.028 4.350 0.006 0.000 0.290 257 T C -0.317 174.205 174.700 -0.297 0.000 1.052 257 T CA -0.865 61.190 62.100 -0.076 0.000 1.017 257 T CB 1.912 70.704 68.868 -0.128 0.000 1.137 257 T HN 0.631 nan 8.240 nan 0.000 0.511 258 S N -0.052 115.258 115.700 -0.651 0.000 2.596 258 S HA 0.865 5.338 4.470 0.006 0.000 0.270 258 S C -0.680 173.538 174.600 -0.637 0.000 1.155 258 S CA -0.693 57.056 58.200 -0.752 0.000 0.827 258 S CB 1.487 63.815 63.200 -1.453 0.000 1.130 258 S HN 1.454 nan 8.310 nan 0.000 0.467 259 T N -1.996 112.269 114.554 -0.482 0.000 2.883 259 T HA 0.910 5.264 4.350 0.006 0.000 0.296 259 T C -0.742 173.776 174.700 -0.303 0.000 1.117 259 T CA -0.720 61.136 62.100 -0.408 0.000 1.006 259 T CB 1.463 70.146 68.868 -0.308 0.000 1.191 259 T HN 1.875 nan 8.240 nan 0.000 0.508 260 A N 1.440 124.103 122.820 -0.262 0.000 2.437 260 A HA 0.683 5.006 4.320 0.006 0.000 0.293 260 A C -1.605 175.892 177.584 -0.145 0.000 1.038 260 A CA -0.806 51.200 52.037 -0.052 0.000 0.708 260 A CB 1.278 20.388 19.000 0.184 0.000 1.251 260 A HN 0.775 nan 8.150 nan 0.000 0.409 261 D N 0.797 120.979 120.400 -0.364 0.000 2.248 261 D HA 0.600 5.243 4.640 0.006 0.000 0.246 261 D C -1.452 174.501 176.300 -0.579 0.000 1.027 261 D CA 0.463 54.273 54.000 -0.316 0.000 0.853 261 D CB 1.420 42.078 40.800 -0.237 0.000 1.243 261 D HN 0.408 nan 8.370 nan 0.000 0.462 262 Y N 0.184 120.385 120.300 -0.165 0.000 2.373 262 Y HA 0.515 5.068 4.550 0.005 0.000 0.336 262 Y C 0.287 175.999 175.900 -0.313 0.000 0.979 262 Y CA -1.065 56.906 58.100 -0.215 0.000 1.080 262 Y CB 1.839 40.157 38.460 -0.237 0.000 1.190 262 Y HN 0.371 nan 8.280 nan 0.000 0.446 263 A N 3.056 125.588 122.820 -0.480 0.000 2.327 263 A HA 0.615 4.938 4.320 0.006 0.000 0.283 263 A C 0.130 177.453 177.584 -0.435 0.000 1.127 263 A CA -0.563 50.916 52.037 -0.929 0.000 0.810 263 A CB 0.089 18.092 19.000 -1.662 0.000 1.066 263 A HN 0.959 nan 8.150 nan 0.000 0.492 264 M N 0.407 119.820 119.600 -0.311 0.000 2.298 264 M HA -0.169 4.315 4.480 0.006 0.000 0.196 264 M C -0.470 175.910 176.300 0.134 0.000 0.531 264 M CA 0.625 55.916 55.300 -0.015 0.000 0.459 264 M CB -1.728 30.866 32.600 -0.010 0.000 1.279 264 M HN 0.705 nan 8.290 nan 0.000 0.915 265 F N 1.387 121.369 119.950 0.053 0.000 2.427 265 F HA 0.638 5.169 4.527 0.007 0.000 0.352 265 F C 0.331 176.169 175.800 0.064 0.000 1.100 265 F CA 0.091 58.145 58.000 0.090 0.000 1.191 265 F CB 0.545 39.609 39.000 0.107 0.000 1.128 265 F HN 0.180 nan 8.300 nan 0.000 0.533 266 K N 4.293 124.222 120.400 -0.785 0.000 2.512 266 K HA 0.697 5.021 4.320 0.006 0.000 0.263 266 K C -1.811 174.305 176.600 -0.806 0.000 0.966 266 K CA -1.133 54.740 56.287 -0.691 0.000 0.851 266 K CB 2.676 35.033 32.500 -0.238 0.000 1.395 266 K HN 0.398 nan 8.250 nan 0.000 0.440 267 V N 1.537 121.173 119.914 -0.464 0.000 2.483 267 V HA 0.436 4.560 4.120 0.006 0.000 0.297 267 V C 0.284 176.442 176.094 0.106 0.000 1.027 267 V CA -0.720 61.480 62.300 -0.167 0.000 0.855 267 V CB 1.670 33.458 31.823 -0.059 0.000 0.995 267 V HN 0.943 nan 8.190 nan 0.000 0.424 268 G N 5.870 114.711 108.800 0.068 0.000 2.653 268 G HA2 0.462 4.426 3.960 0.006 0.000 0.265 268 G HA3 0.462 4.426 3.960 0.006 0.000 0.265 268 G C -2.391 172.303 174.900 -0.343 0.000 1.237 268 G CA -0.890 44.198 45.100 -0.020 0.000 0.946 268 G HN 0.544 nan 8.290 nan 0.000 0.522 269 P HA 0.068 nan 4.420 nan 0.000 0.274 269 P C 0.408 177.244 177.300 -0.773 0.000 1.260 269 P CA -0.136 62.447 63.100 -0.862 0.000 0.793 269 P CB 1.281 32.709 31.700 -0.453 0.000 1.048 270 E N 0.536 120.234 120.200 -0.836 0.000 2.204 270 E HA -0.158 4.196 4.350 0.006 0.000 0.194 270 E C 1.909 178.294 176.600 -0.359 0.000 0.989 270 E CA 1.088 56.957 56.400 -0.884 0.000 0.824 270 E CB -0.480 28.975 29.700 -0.409 0.000 0.756 270 E HN 0.469 nan 8.360 nan 0.000 0.477 271 A N 0.840 123.509 122.820 -0.252 0.000 2.019 271 A HA -0.180 4.144 4.320 0.006 0.000 0.219 271 A C 1.661 179.169 177.584 -0.127 0.000 1.164 271 A CA 1.703 53.654 52.037 -0.144 0.000 0.644 271 A CB -0.146 18.790 19.000 -0.106 0.000 0.805 271 A HN 0.243 nan 8.150 nan 0.000 0.449 272 D N -0.772 119.535 120.400 -0.156 0.000 2.525 272 D HA 0.134 4.777 4.640 0.006 0.000 0.229 272 D C -0.195 176.084 176.300 -0.036 0.000 1.202 272 D CA -0.129 53.820 54.000 -0.086 0.000 0.828 272 D CB -0.211 40.545 40.800 -0.073 0.000 1.008 272 D HN 0.066 nan 8.370 nan 0.000 0.493 273 K N 0.739 121.113 120.400 -0.044 0.000 3.071 273 K HA -0.266 4.057 4.320 0.006 0.000 0.262 273 K C -0.566 176.235 176.600 0.335 0.000 0.977 273 K CA 0.406 56.805 56.287 0.187 0.000 0.721 273 K CB -2.475 30.141 32.500 0.193 0.000 1.293 273 K HN 0.501 nan 8.250 nan 0.000 0.475 274 Y N -1.713 118.702 120.300 0.191 0.000 3.108 274 Y HA -0.309 4.245 4.550 0.005 0.000 0.208 274 Y C 1.050 177.147 175.900 0.328 0.000 1.245 274 Y CA 1.247 59.439 58.100 0.154 0.000 1.171 274 Y CB -1.715 36.771 38.460 0.043 0.000 1.331 274 Y HN 0.358 nan 8.280 nan 0.000 0.534 275 R N 0.971 121.645 120.500 0.289 0.000 2.585 275 R HA 0.299 4.642 4.340 0.006 0.000 0.275 275 R C -0.054 176.287 176.300 0.068 0.000 1.018 275 R CA -0.520 55.714 56.100 0.223 0.000 1.072 275 R CB 0.336 30.683 30.300 0.078 0.000 0.953 275 R HN 0.356 nan 8.270 nan 0.000 0.419 276 L N 4.353 125.488 121.223 -0.147 0.000 2.276 276 L HA 0.387 4.730 4.340 0.006 0.000 0.286 276 L C -0.812 175.848 176.870 -0.350 0.000 1.061 276 L CA 0.356 54.862 54.840 -0.556 0.000 0.807 276 L CB 1.597 42.869 42.059 -1.313 0.000 1.177 276 L HN 0.844 nan 8.230 nan 0.000 0.429 277 T N 1.966 116.340 114.554 -0.302 0.000 2.933 277 T HA 0.721 5.074 4.350 0.006 0.000 0.305 277 T C -0.927 173.722 174.700 -0.085 0.000 1.092 277 T CA -0.579 61.386 62.100 -0.224 0.000 1.008 277 T CB 1.385 70.159 68.868 -0.156 0.000 1.102 277 T HN 0.647 nan 8.240 nan 0.000 0.469 278 Y N -0.188 120.097 120.300 -0.024 0.000 2.597 278 Y HA 0.857 5.410 4.550 0.005 0.000 0.340 278 Y C 0.705 176.650 175.900 0.076 0.000 1.097 278 Y CA -1.185 56.949 58.100 0.056 0.000 1.037 278 Y CB 0.979 39.552 38.460 0.189 0.000 1.305 278 Y HN 0.732 nan 8.280 nan 0.000 0.463 279 A N 1.439 124.401 122.820 0.238 0.000 1.861 279 A HA 0.328 4.651 4.320 0.006 0.000 0.212 279 A C -0.316 177.520 177.584 0.420 0.000 1.199 279 A CA 1.817 53.977 52.037 0.205 0.000 0.613 279 A CB -0.521 18.550 19.000 0.119 0.000 0.846 279 A HN 1.079 nan 8.150 nan 0.000 0.446 280 Y N -5.160 115.421 120.300 0.469 0.000 2.641 280 Y HA 0.587 5.140 4.550 0.005 0.000 0.333 280 Y C -0.888 175.236 175.900 0.373 0.000 1.174 280 Y CA -2.525 55.847 58.100 0.453 0.000 1.057 280 Y CB 0.130 38.751 38.460 0.267 0.000 1.322 280 Y HN 0.121 nan 8.280 nan 0.000 0.457 281 F N 2.751 122.902 119.950 0.336 0.000 2.504 281 F HA 0.583 5.113 4.527 0.005 0.000 0.369 281 F C 0.714 176.563 175.800 0.082 0.000 1.082 281 F CA -0.054 57.874 58.000 -0.119 0.000 1.216 281 F CB 1.390 40.350 39.000 -0.067 0.000 1.108 281 F HN 0.810 nan 8.300 nan 0.000 0.554 282 A N 4.384 126.876 122.820 -0.547 0.000 2.267 282 A HA 0.598 4.922 4.320 0.006 0.000 0.213 282 A C 0.898 178.145 177.584 -0.563 0.000 1.192 282 A CA 0.541 52.408 52.037 -0.284 0.000 0.851 282 A CB -1.019 17.907 19.000 -0.124 0.000 0.881 282 A HN 1.670 nan 8.150 nan 0.000 0.494 283 G N -2.848 105.100 108.800 -1.420 0.000 2.406 283 G HA2 0.552 4.516 3.960 0.006 0.000 0.680 283 G HA3 0.552 4.516 3.960 0.006 0.000 0.680 283 G C -0.095 174.382 174.900 -0.705 0.000 1.338 283 G CA -0.224 44.309 45.100 -0.945 0.000 0.941 283 G HN 2.213 nan 8.290 nan 0.000 0.633 284 G N -0.229 108.445 108.800 -0.210 0.000 2.306 284 G HA2 0.543 4.506 3.960 0.006 0.000 0.340 284 G HA3 0.543 4.506 3.960 0.006 0.000 0.340 284 G C 0.157 175.105 174.900 0.081 0.000 1.630 284 G CA 0.677 45.736 45.100 -0.069 0.000 0.937 284 G HN 1.759 nan 8.290 nan 0.000 0.693 285 D N 0.121 120.509 120.400 -0.021 0.000 2.371 285 D HA 0.138 4.781 4.640 0.006 0.000 0.221 285 D C 2.001 178.273 176.300 -0.046 0.000 0.986 285 D CA 1.224 55.226 54.000 0.003 0.000 0.899 285 D CB -0.028 40.763 40.800 -0.015 0.000 0.902 285 D HN 0.840 nan 8.370 nan 0.000 0.530 286 A N 0.399 123.127 122.820 -0.153 0.000 2.067 286 A HA 0.445 4.768 4.320 0.006 0.000 0.217 286 A C 1.426 179.196 177.584 0.310 0.000 1.156 286 A CA 0.953 52.871 52.037 -0.198 0.000 0.683 286 A CB -0.653 18.057 19.000 -0.483 0.000 0.808 286 A HN 0.673 nan 8.150 nan 0.000 0.455 287 G N -0.983 108.007 108.800 0.316 0.000 2.707 287 G HA2 -0.019 3.945 3.960 0.006 0.000 0.686 287 G HA3 -0.019 3.945 3.960 0.006 0.000 0.686 287 G C -0.808 174.121 174.900 0.049 0.000 1.315 287 G CA -0.077 45.149 45.100 0.209 0.000 0.832 287 G HN 0.334 nan 8.290 nan 0.000 0.573 288 D N 0.818 120.924 120.400 -0.490 0.000 2.563 288 D HA 0.592 5.235 4.640 0.006 0.000 0.222 288 D C 1.414 177.582 176.300 -0.221 0.000 1.145 288 D CA 0.728 54.340 54.000 -0.647 0.000 1.001 288 D CB 0.336 40.472 40.800 -1.107 0.000 1.049 288 D HN 0.890 nan 8.370 nan 0.000 0.515 289 A N 2.796 125.366 122.820 -0.416 0.000 2.014 289 A HA -0.100 4.224 4.320 0.006 0.000 0.218 289 A C 1.591 179.133 177.584 -0.071 0.000 1.163 289 A CA 0.527 52.205 52.037 -0.597 0.000 0.652 289 A CB -0.515 17.508 19.000 -1.629 0.000 0.808 289 A HN 0.471 nan 8.150 nan 0.000 0.449 290 F N 0.328 120.240 119.950 -0.063 0.000 2.408 290 F HA -0.073 4.458 4.527 0.006 0.000 0.300 290 F C 1.766 177.756 175.800 0.317 0.000 1.090 290 F CA 1.086 59.210 58.000 0.207 0.000 1.427 290 F CB -0.711 38.324 39.000 0.058 0.000 1.070 290 F HN 0.342 nan 8.300 nan 0.000 0.549 291 D N -0.604 120.042 120.400 0.411 0.000 2.355 291 D HA 0.255 4.898 4.640 0.006 0.000 0.218 291 D C 0.941 177.357 176.300 0.194 0.000 1.004 291 D CA 1.082 55.262 54.000 0.300 0.000 0.880 291 D CB 0.169 41.094 40.800 0.209 0.000 0.911 291 D HN 0.279 nan 8.370 nan 0.000 0.528 292 G N -0.842 108.074 108.800 0.193 0.000 2.619 292 G HA2 0.034 3.997 3.960 0.006 0.000 0.686 292 G HA3 0.034 3.997 3.960 0.006 0.000 0.686 292 G C -1.141 173.829 174.900 0.116 0.000 1.256 292 G CA -0.523 44.664 45.100 0.145 0.000 0.826 292 G HN 0.193 nan 8.290 nan 0.000 0.619 293 F N 0.504 120.364 119.950 -0.149 0.000 2.608 293 F HA 0.622 5.152 4.527 0.005 0.000 0.309 293 F C -0.883 174.673 175.800 -0.407 0.000 1.103 293 F CA -0.840 56.938 58.000 -0.370 0.000 0.954 293 F CB 2.401 40.992 39.000 -0.680 0.000 1.267 293 F HN 0.602 nan 8.300 nan 0.000 0.444 294 D N 4.208 123.995 120.400 -1.020 0.000 2.441 294 D HA 0.211 4.854 4.640 0.006 0.000 0.221 294 D C 0.274 176.244 176.300 -0.550 0.000 1.156 294 D CA 0.012 53.665 54.000 -0.578 0.000 0.896 294 D CB 0.049 40.590 40.800 -0.431 0.000 1.028 294 D HN 0.379 nan 8.370 nan 0.000 0.509 295 F N 2.008 122.011 119.950 0.088 0.000 2.699 295 F HA 0.168 4.699 4.527 0.005 0.000 0.298 295 F C 2.377 178.250 175.800 0.121 0.000 1.154 295 F CA 0.727 58.882 58.000 0.258 0.000 1.457 295 F CB 0.042 39.187 39.000 0.242 0.000 1.106 295 F HN 0.632 nan 8.300 nan 0.000 0.585 296 G N 0.116 109.014 108.800 0.164 0.000 2.253 296 G HA2 -0.341 3.622 3.960 0.006 0.000 0.251 296 G HA3 -0.341 3.622 3.960 0.006 0.000 0.251 296 G C 0.908 175.881 174.900 0.123 0.000 0.998 296 G CA 0.445 45.608 45.100 0.104 0.000 0.621 296 G HN 0.493 nan 8.290 nan 0.000 0.524 297 D N 0.337 120.843 120.400 0.177 0.000 2.324 297 D HA 0.192 4.835 4.640 0.006 0.000 0.235 297 D C 0.160 176.540 176.300 0.134 0.000 1.095 297 D CA 0.843 54.930 54.000 0.145 0.000 0.871 297 D CB 0.471 41.359 40.800 0.147 0.000 0.906 297 D HN 0.390 nan 8.370 nan 0.000 0.522 298 D N -0.513 119.956 120.400 0.116 0.000 2.785 298 D HA 0.042 4.685 4.640 0.006 0.000 0.239 298 D C -2.449 173.862 176.300 0.017 0.000 1.142 298 D CA -0.962 53.094 54.000 0.094 0.000 0.734 298 D CB 2.151 43.057 40.800 0.178 0.000 1.820 298 D HN -0.314 nan 8.370 nan 0.000 0.461 299 P HA -0.002 nan 4.420 nan 0.000 0.217 299 P C 0.768 177.985 177.300 -0.139 0.000 1.150 299 P CA 0.864 63.925 63.100 -0.064 0.000 0.832 299 P CB 0.301 31.971 31.700 -0.050 0.000 0.787 300 S N -0.528 115.025 115.700 -0.244 0.000 2.710 300 S HA 0.014 4.487 4.470 0.006 0.000 0.224 300 S C 1.067 175.257 174.600 -0.683 0.000 0.948 300 S CA 0.102 57.998 58.200 -0.506 0.000 0.949 300 S CB -0.786 61.951 63.200 -0.770 0.000 0.778 300 S HN 0.152 nan 8.310 nan 0.000 0.498 301 D N 2.636 122.882 120.400 -0.257 0.000 2.123 301 D HA -0.152 4.492 4.640 0.006 0.000 0.196 301 D C 1.878 178.188 176.300 0.018 0.000 0.992 301 D CA 1.111 55.112 54.000 0.002 0.000 0.833 301 D CB -0.052 40.838 40.800 0.150 0.000 0.954 301 D HN 0.417 nan 8.370 nan 0.000 0.455 302 K N -0.322 120.045 120.400 -0.056 0.000 2.032 302 K HA -0.183 4.140 4.320 0.006 0.000 0.209 302 K C 2.160 178.799 176.600 0.064 0.000 1.048 302 K CA 0.920 57.203 56.287 -0.007 0.000 0.927 302 K CB -0.327 32.147 32.500 -0.044 0.000 0.712 302 K HN 0.023 nan 8.250 nan 0.000 0.441 303 F N 0.693 120.560 119.950 -0.138 0.000 2.234 303 F HA -0.120 4.410 4.527 0.005 0.000 0.299 303 F C 1.521 177.380 175.800 0.098 0.000 1.087 303 F CA 1.056 59.015 58.000 -0.068 0.000 1.340 303 F CB -0.131 38.786 39.000 -0.138 0.000 1.031 303 F HN 0.002 nan 8.300 nan 0.000 0.500 304 F N 0.084 120.013 119.950 -0.035 0.000 2.325 304 F HA -0.033 4.497 4.527 0.005 0.000 0.299 304 F C 2.535 178.249 175.800 -0.143 0.000 1.090 304 F CA 1.351 59.280 58.000 -0.117 0.000 1.392 304 F CB -1.760 37.235 39.000 -0.009 0.000 1.053 304 F HN 0.070 nan 8.300 nan 0.000 0.521 305 T N -3.249 111.379 114.554 0.124 0.000 3.092 305 T HA 0.160 4.513 4.350 0.006 0.000 0.258 305 T C 0.679 175.323 174.700 -0.094 0.000 1.031 305 T CA -0.026 62.112 62.100 0.064 0.000 0.925 305 T CB -0.675 68.392 68.868 0.333 0.000 1.036 305 T HN 0.069 nan 8.240 nan 0.000 0.544 306 S N 0.999 116.633 115.700 -0.110 0.000 2.576 306 S HA 0.254 4.727 4.470 0.006 0.000 0.276 306 S C 0.341 174.797 174.600 -0.241 0.000 1.339 306 S CA -0.655 57.508 58.200 -0.063 0.000 1.039 306 S CB 0.471 63.660 63.200 -0.019 0.000 0.902 306 S HN 0.428 nan 8.310 nan 0.000 0.516 307 H N -0.168 118.933 119.070 0.052 0.000 3.058 307 H HA 0.264 4.823 4.556 0.005 0.000 0.258 307 H C 0.154 175.359 175.328 -0.204 0.000 1.015 307 H CA -0.297 55.696 56.048 -0.091 0.000 1.210 307 H CB 0.033 29.630 29.762 -0.276 0.000 1.481 307 H HN 0.539 nan 8.280 nan 0.000 0.492 308 N N 0.950 119.610 118.700 -0.066 0.000 2.454 308 N HA 0.005 4.748 4.740 0.006 0.000 0.260 308 N C 1.252 176.640 175.510 -0.204 0.000 1.218 308 N CA 1.467 54.340 53.050 -0.294 0.000 0.904 308 N CB 0.518 38.685 38.487 -0.532 0.000 1.065 308 N HN 0.603 nan 8.380 nan 0.000 0.462 309 G N 2.431 111.106 108.800 -0.208 0.000 2.159 309 G HA2 -0.228 3.735 3.960 0.006 0.000 0.256 309 G HA3 -0.228 3.735 3.960 0.006 0.000 0.256 309 G C 0.086 174.957 174.900 -0.049 0.000 0.977 309 G CA 0.065 45.096 45.100 -0.116 0.000 0.652 309 G HN 0.494 nan 8.290 nan 0.000 0.531 310 M N 0.805 120.388 119.600 -0.027 0.000 2.249 310 M HA 0.379 4.863 4.480 0.006 0.000 0.351 310 M C 0.896 177.334 176.300 0.230 0.000 1.180 310 M CA -0.253 55.094 55.300 0.077 0.000 1.127 310 M CB 0.957 33.621 32.600 0.106 0.000 1.546 310 M HN 0.326 nan 8.290 nan 0.000 0.461 311 Q N 0.611 120.541 119.800 0.216 0.000 2.396 311 Q HA 0.357 4.700 4.340 0.006 0.000 0.221 311 Q C -0.933 175.299 176.000 0.387 0.000 1.025 311 Q CA -0.276 55.715 55.803 0.314 0.000 0.946 311 Q CB 0.886 29.738 28.738 0.191 0.000 1.224 311 Q HN 0.497 nan 8.270 nan 0.000 0.539 312 F N 0.194 120.296 119.950 0.253 0.000 2.375 312 F HA 0.261 4.792 4.527 0.006 0.000 0.333 312 F C -0.349 175.564 175.800 0.188 0.000 1.104 312 F CA 0.146 58.129 58.000 -0.028 0.000 1.149 312 F CB 1.134 40.037 39.000 -0.162 0.000 1.190 312 F HN 0.286 nan 8.300 nan 0.000 0.533 313 S N 1.994 117.548 115.700 -0.244 0.000 2.536 313 S HA 0.658 5.131 4.470 0.006 0.000 0.287 313 S C -0.684 173.831 174.600 -0.141 0.000 1.101 313 S CA -0.739 57.441 58.200 -0.035 0.000 0.950 313 S CB 1.851 64.990 63.200 -0.101 0.000 1.056 313 S HN 0.764 nan 8.310 nan 0.000 0.481 314 T N -0.815 113.789 114.554 0.083 0.000 2.916 314 T HA 0.472 4.825 4.350 0.006 0.000 0.292 314 T C 1.273 175.963 174.700 -0.016 0.000 1.064 314 T CA -1.071 61.045 62.100 0.025 0.000 1.011 314 T CB 0.838 69.789 68.868 0.138 0.000 1.152 314 T HN 0.837 nan 8.240 nan 0.000 0.510 315 W N 1.872 123.212 121.300 0.066 0.000 2.331 315 W HA -0.138 4.526 4.660 0.007 0.000 0.291 315 W C 0.317 176.860 176.519 0.039 0.000 1.214 315 W CA 1.859 59.228 57.345 0.040 0.000 1.228 315 W CB -0.878 28.606 29.460 0.040 0.000 1.135 315 W HN 0.764 nan 8.180 nan 0.000 0.537 316 D N -0.644 119.239 120.400 -0.862 0.000 2.340 316 D HA 0.006 4.650 4.640 0.006 0.000 0.217 316 D C -0.122 175.939 176.300 -0.399 0.000 1.081 316 D CA -0.044 53.484 54.000 -0.788 0.000 0.842 316 D CB -0.868 39.114 40.800 -1.362 0.000 0.934 316 D HN 0.029 nan 8.370 nan 0.000 0.511 317 N N 1.156 119.695 118.700 -0.268 0.000 2.751 317 N HA 0.026 4.769 4.740 0.006 0.000 0.238 317 N C -1.808 173.596 175.510 -0.177 0.000 1.351 317 N CA -0.252 52.611 53.050 -0.311 0.000 0.751 317 N CB 0.887 39.025 38.487 -0.581 0.000 1.342 317 N HN -0.046 nan 8.380 nan 0.000 0.540 318 D N 1.129 121.447 120.400 -0.136 0.000 2.325 318 D HA 0.240 4.883 4.640 0.006 0.000 0.251 318 D C -0.057 176.192 176.300 -0.085 0.000 1.196 318 D CA 0.230 54.185 54.000 -0.076 0.000 0.866 318 D CB 0.533 41.300 40.800 -0.055 0.000 1.101 318 D HN 0.294 nan 8.370 nan 0.000 0.476 319 N N 3.078 121.749 118.700 -0.049 0.000 2.240 319 N HA 0.056 4.799 4.740 0.006 0.000 0.240 319 N C -0.590 174.917 175.510 -0.006 0.000 1.277 319 N CA -0.331 52.699 53.050 -0.033 0.000 0.873 319 N CB 0.615 39.099 38.487 -0.004 0.000 1.222 319 N HN 0.538 nan 8.380 nan 0.000 0.507 320 D N -0.052 120.344 120.400 -0.007 0.000 2.478 320 D HA 0.172 4.816 4.640 0.006 0.000 0.269 320 D C 0.497 176.798 176.300 0.001 0.000 1.232 320 D CA -0.187 53.816 54.000 0.004 0.000 1.059 320 D CB 1.013 41.825 40.800 0.020 0.000 1.104 320 D HN -0.234 nan 8.370 nan 0.000 0.566 321 K N -0.938 119.461 120.400 -0.001 0.000 2.576 321 K HA 0.170 4.493 4.320 0.006 0.000 0.209 321 K C -0.754 175.862 176.600 0.027 0.000 1.049 321 K CA -0.537 55.742 56.287 -0.012 0.000 1.140 321 K CB -0.029 32.442 32.500 -0.049 0.000 0.871 321 K HN 0.303 nan 8.250 nan 0.000 0.479 322 F N 1.370 121.235 119.950 -0.141 0.000 2.458 322 F HA 0.202 4.732 4.527 0.005 0.000 0.330 322 F C 0.945 176.677 175.800 -0.113 0.000 1.082 322 F CA -1.184 56.722 58.000 -0.157 0.000 0.995 322 F CB 1.641 40.545 39.000 -0.161 0.000 1.170 322 F HN -0.087 nan 8.300 nan 0.000 0.478 323 E N 2.623 122.507 120.200 -0.526 0.000 2.110 323 E HA 0.079 4.433 4.350 0.006 0.000 0.193 323 E C 1.359 177.503 176.600 -0.760 0.000 0.988 323 E CA 1.206 57.292 56.400 -0.523 0.000 0.804 323 E CB -0.501 28.957 29.700 -0.404 0.000 0.745 323 E HN 0.724 nan 8.360 nan 0.000 0.458 324 G N 0.166 107.956 108.800 -1.683 0.000 2.509 324 G HA2 0.118 4.082 3.960 0.006 0.000 0.269 324 G HA3 0.118 4.082 3.960 0.006 0.000 0.269 324 G C -0.332 174.290 174.900 -0.463 0.000 1.416 324 G CA -0.509 43.928 45.100 -1.104 0.000 1.052 324 G HN 0.086 nan 8.290 nan 0.000 0.542 325 N N -0.721 117.937 118.700 -0.070 0.000 2.626 325 N HA 0.140 4.883 4.740 0.006 0.000 0.242 325 N C 1.140 176.749 175.510 0.165 0.000 1.005 325 N CA -0.589 52.503 53.050 0.069 0.000 0.905 325 N CB 0.736 39.249 38.487 0.044 0.000 1.128 325 N HN 0.264 nan 8.380 nan 0.000 0.512 326 c N 1.953 120.680 118.600 0.211 0.000 2.401 326 c HA -0.151 4.422 4.570 0.006 0.000 0.276 326 c C 2.587 176.666 174.090 -0.018 0.000 1.233 326 c CA 1.428 57.778 56.329 0.036 0.000 1.753 326 c CB -1.212 41.264 42.510 -0.056 0.000 2.029 326 c HN 0.830 nan 8.230 nan 0.000 0.478 327 A N 0.288 123.116 122.820 0.014 0.000 1.898 327 A HA -0.181 4.142 4.320 0.006 0.000 0.216 327 A C 2.045 179.694 177.584 0.110 0.000 1.181 327 A CA 2.070 54.130 52.037 0.038 0.000 0.620 327 A CB -0.558 18.460 19.000 0.030 0.000 0.819 327 A HN 0.569 nan 8.150 nan 0.000 0.442 328 E N 0.156 120.436 120.200 0.134 0.000 2.072 328 E HA -0.233 4.120 4.350 0.006 0.000 0.191 328 E C 2.163 178.777 176.600 0.023 0.000 0.985 328 E CA 1.793 58.276 56.400 0.138 0.000 0.801 328 E CB -0.431 29.360 29.700 0.152 0.000 0.750 328 E HN 0.719 nan 8.360 nan 0.000 0.452 329 Q N -0.228 119.534 119.800 -0.063 0.000 2.084 329 Q HA -0.184 4.159 4.340 0.006 0.000 0.202 329 Q C 1.037 176.848 176.000 -0.314 0.000 0.978 329 Q CA 1.964 57.579 55.803 -0.313 0.000 0.844 329 Q CB -0.092 28.379 28.738 -0.445 0.000 0.898 329 Q HN 0.209 nan 8.270 nan 0.000 0.426 330 D N -0.769 119.561 120.400 -0.118 0.000 2.240 330 D HA 0.116 4.759 4.640 0.006 0.000 0.206 330 D C 0.365 176.722 176.300 0.096 0.000 0.963 330 D CA 1.268 55.288 54.000 0.032 0.000 0.863 330 D CB 0.303 41.174 40.800 0.119 0.000 0.973 330 D HN 0.493 nan 8.370 nan 0.000 0.501 331 G N 0.593 109.447 108.800 0.090 0.000 2.452 331 G HA2 -0.043 3.921 3.960 0.006 0.000 0.275 331 G HA3 -0.043 3.921 3.960 0.006 0.000 0.275 331 G C 0.093 175.098 174.900 0.176 0.000 1.131 331 G CA 0.475 45.642 45.100 0.113 0.000 1.031 331 G HN 0.631 nan 8.290 nan 0.000 0.511 332 S N -1.562 114.262 115.700 0.207 0.000 2.683 332 S HA 0.902 5.375 4.470 0.006 0.000 0.269 332 S C -0.144 174.510 174.600 0.090 0.000 1.165 332 S CA 0.126 58.484 58.200 0.264 0.000 0.840 332 S CB 1.481 64.878 63.200 0.328 0.000 1.169 332 S HN 1.937 nan 8.310 nan 0.000 0.490 333 G N -0.004 108.708 108.800 -0.147 0.000 2.530 333 G HA2 0.650 4.613 3.960 0.006 0.000 0.316 333 G HA3 0.650 4.613 3.960 0.006 0.000 0.316 333 G C -1.434 172.972 174.900 -0.823 0.000 1.298 333 G CA -0.652 43.917 45.100 -0.883 0.000 0.948 333 G HN 0.750 nan 8.290 nan 0.000 0.486 334 W N 2.578 122.917 121.300 -1.602 0.000 2.926 334 W HA 0.291 4.956 4.660 0.007 0.000 0.361 334 W C -1.338 174.454 176.519 -1.211 0.000 1.195 334 W CA -1.203 55.390 57.345 -1.253 0.000 1.177 334 W CB 1.123 30.378 29.460 -0.341 0.000 1.453 334 W HN 0.441 nan 8.180 nan 0.000 0.571 335 W N 5.088 125.900 121.300 -0.813 0.000 2.081 335 W HA 0.206 4.869 4.660 0.005 0.000 0.433 335 W C 0.006 176.523 176.519 -0.004 0.000 0.876 335 W CA -0.131 56.992 57.345 -0.369 0.000 1.631 335 W CB -0.235 28.996 29.460 -0.381 0.000 1.757 335 W HN -0.119 nan 8.180 nan 0.000 0.298 336 M N 1.596 121.259 119.600 0.105 0.000 2.250 336 M HA 0.064 4.547 4.480 0.006 0.000 0.344 336 M C 0.832 177.153 176.300 0.035 0.000 1.150 336 M CA 0.279 55.659 55.300 0.134 0.000 1.147 336 M CB 0.957 33.566 32.600 0.014 0.000 1.498 336 M HN 0.245 nan 8.290 nan 0.000 0.461 337 N N 1.993 120.661 118.700 -0.054 0.000 1.968 337 N HA 0.198 4.942 4.740 0.006 0.000 0.151 337 N C -0.407 175.027 175.510 -0.128 0.000 1.344 337 N CA 0.023 53.000 53.050 -0.121 0.000 1.057 337 N CB 0.617 38.971 38.487 -0.222 0.000 1.232 337 N HN 0.573 nan 8.380 nan 0.000 0.355 338 K N 0.672 120.964 120.400 -0.181 0.000 3.129 338 K HA 0.373 4.696 4.320 0.006 0.000 0.224 338 K C -0.563 175.805 176.600 -0.385 0.000 1.249 338 K CA -0.230 55.897 56.287 -0.265 0.000 1.177 338 K CB -0.583 31.686 32.500 -0.384 0.000 1.393 338 K HN 0.569 nan 8.250 nan 0.000 0.459 339 c N -0.922 117.455 118.600 -0.373 0.000 5.747 339 c HA -0.241 4.332 4.570 0.006 0.000 0.320 339 c C -0.614 173.283 174.090 -0.321 0.000 2.376 339 c CA 0.652 56.682 56.329 -0.499 0.000 2.148 339 c CB -1.576 40.421 42.510 -0.855 0.000 3.235 339 c HN 0.940 nan 8.230 nan 0.000 0.350 340 H N -1.005 118.064 119.070 -0.003 0.000 3.024 340 H HA 0.698 5.257 4.556 0.005 0.000 0.324 340 H C -0.371 175.171 175.328 0.357 0.000 1.347 340 H CA 0.039 56.225 56.048 0.229 0.000 1.182 340 H CB 0.763 30.689 29.762 0.274 0.000 1.889 340 H HN 1.147 nan 8.280 nan 0.000 0.528 341 A N 1.036 124.308 122.820 0.754 0.000 2.138 341 A HA 0.623 4.947 4.320 0.006 0.000 0.203 341 A C 0.911 178.645 177.584 0.250 0.000 1.286 341 A CA 0.561 52.932 52.037 0.556 0.000 0.929 341 A CB 0.099 19.310 19.000 0.352 0.000 0.975 341 A HN 1.110 nan 8.150 nan 0.000 0.480 342 G N -0.615 108.381 108.800 0.327 0.000 2.683 342 G HA2 0.532 4.495 3.960 0.006 0.000 0.299 342 G HA3 0.532 4.495 3.960 0.006 0.000 0.299 342 G C -1.309 173.761 174.900 0.284 0.000 1.432 342 G CA -0.146 44.987 45.100 0.055 0.000 0.978 342 G HN 0.356 nan 8.290 nan 0.000 0.513 343 H N 3.750 122.722 119.070 -0.164 0.000 3.162 343 H HA 0.191 4.751 4.556 0.005 0.000 0.309 343 H C -0.193 174.663 175.328 -0.787 0.000 1.156 343 H CA -0.661 54.845 56.048 -0.903 0.000 1.586 343 H CB 1.207 30.442 29.762 -0.878 0.000 1.740 343 H HN 0.362 nan 8.280 nan 0.000 0.525 344 L N 2.946 123.507 121.223 -1.103 0.000 2.567 344 L HA 0.114 4.457 4.340 0.006 0.000 0.225 344 L C 0.800 177.306 176.870 -0.607 0.000 1.119 344 L CA 0.127 54.625 54.840 -0.571 0.000 0.871 344 L CB -0.051 41.943 42.059 -0.110 0.000 1.036 344 L HN 0.436 nan 8.230 nan 0.000 0.459 345 N N 0.668 118.887 118.700 -0.802 0.000 2.279 345 N HA 0.123 4.866 4.740 0.006 0.000 0.226 345 N C 0.770 175.983 175.510 -0.495 0.000 1.126 345 N CA 0.068 52.867 53.050 -0.419 0.000 0.846 345 N CB 0.514 39.124 38.487 0.205 0.000 1.050 345 N HN 0.184 nan 8.380 nan 0.000 0.502 346 G N -0.527 107.730 108.800 -0.905 0.000 2.553 346 G HA2 0.280 4.243 3.960 0.006 0.000 0.278 346 G HA3 0.280 4.243 3.960 0.006 0.000 0.278 346 G C -0.133 174.585 174.900 -0.303 0.000 1.349 346 G CA -0.387 44.343 45.100 -0.618 0.000 1.037 346 G HN 0.012 nan 8.290 nan 0.000 0.508 347 V N 0.113 119.890 119.914 -0.229 0.000 2.572 347 V HA 0.025 4.148 4.120 0.006 0.000 0.291 347 V C -0.233 175.632 176.094 -0.382 0.000 1.039 347 V CA -0.130 61.991 62.300 -0.299 0.000 1.055 347 V CB 0.674 32.227 31.823 -0.450 0.000 0.969 347 V HN 0.488 nan 8.190 nan 0.000 0.482 348 Y N 6.142 126.231 120.300 -0.351 0.000 2.584 348 Y HA 0.287 4.840 4.550 0.005 0.000 0.351 348 Y C -0.337 175.383 175.900 -0.299 0.000 1.030 348 Y CA -0.211 57.756 58.100 -0.221 0.000 1.332 348 Y CB 0.002 38.401 38.460 -0.101 0.000 1.148 348 Y HN 0.564 nan 8.280 nan 0.000 0.528 349 Y N 4.304 124.385 120.300 -0.365 0.000 2.341 349 Y HA 0.223 4.777 4.550 0.005 0.000 0.340 349 Y C 0.295 175.980 175.900 -0.358 0.000 0.997 349 Y CA -0.680 57.237 58.100 -0.306 0.000 1.149 349 Y CB 0.910 39.121 38.460 -0.414 0.000 1.171 349 Y HN 0.519 nan 8.280 nan 0.000 0.494 350 Q N 1.697 121.453 119.800 -0.073 0.000 2.337 350 Q HA 0.382 4.726 4.340 0.006 0.000 0.270 350 Q C 1.093 176.658 176.000 -0.726 0.000 1.002 350 Q CA 1.284 56.944 55.803 -0.239 0.000 0.888 350 Q CB 0.615 29.340 28.738 -0.022 0.000 1.222 350 Q HN 0.943 nan 8.270 nan 0.000 0.400 351 G N 2.210 110.005 108.800 -1.674 0.000 2.234 351 G HA2 -0.271 3.692 3.960 0.006 0.000 0.260 351 G HA3 -0.271 3.692 3.960 0.006 0.000 0.260 351 G C 0.879 174.760 174.900 -1.699 0.000 0.987 351 G CA 0.560 44.762 45.100 -1.497 0.000 0.625 351 G HN 1.778 nan 8.290 nan 0.000 0.532 352 G N -1.485 106.286 108.800 -1.715 0.000 3.757 352 G HA2 -0.149 3.815 3.960 0.006 0.000 0.215 352 G HA3 -0.149 3.815 3.960 0.006 0.000 0.215 352 G C 0.656 175.141 174.900 -0.691 0.000 1.411 352 G CA 0.927 45.292 45.100 -1.225 0.000 0.896 352 G HN 1.807 nan 8.290 nan 0.000 0.581 353 T N 2.415 116.674 114.554 -0.492 0.000 2.888 353 T HA 0.543 4.896 4.350 0.006 0.000 0.301 353 T C -0.155 174.491 174.700 -0.089 0.000 1.001 353 T CA 1.129 63.112 62.100 -0.195 0.000 1.147 353 T CB 0.718 69.505 68.868 -0.135 0.000 0.931 353 T HN 1.212 nan 8.240 nan 0.000 0.541 354 Y N -0.116 120.044 120.300 -0.233 0.000 2.689 354 Y HA 0.783 5.336 4.550 0.005 0.000 0.333 354 Y C -0.415 175.384 175.900 -0.168 0.000 1.190 354 Y CA -1.461 56.449 58.100 -0.317 0.000 1.063 354 Y CB 0.916 38.879 38.460 -0.829 0.000 1.294 354 Y HN 0.716 nan 8.280 nan 0.000 0.466 355 S N -0.442 115.086 115.700 -0.286 0.000 2.776 355 S HA 0.428 4.901 4.470 0.006 0.000 0.292 355 S C -0.200 174.041 174.600 -0.599 0.000 1.187 355 S CA -0.879 56.902 58.200 -0.700 0.000 0.834 355 S CB 1.790 64.653 63.200 -0.561 0.000 1.199 355 S HN 0.660 nan 8.310 nan 0.000 0.514 356 K N 0.823 120.680 120.400 -0.905 0.000 2.152 356 K HA 0.088 4.412 4.320 0.006 0.000 0.206 356 K C 2.108 178.587 176.600 -0.202 0.000 1.048 356 K CA 1.586 57.607 56.287 -0.443 0.000 0.933 356 K CB -0.742 31.512 32.500 -0.410 0.000 0.721 356 K HN 0.659 nan 8.250 nan 0.000 0.447 357 A N 0.728 123.415 122.820 -0.222 0.000 2.067 357 A HA -0.107 4.217 4.320 0.006 0.000 0.219 357 A C 1.991 179.543 177.584 -0.054 0.000 1.158 357 A CA 1.519 53.480 52.037 -0.126 0.000 0.661 357 A CB -0.489 18.430 19.000 -0.134 0.000 0.801 357 A HN 0.209 nan 8.150 nan 0.000 0.452 358 S N -0.432 115.258 115.700 -0.015 0.000 2.419 358 S HA -0.037 4.437 4.470 0.006 0.000 0.233 358 S C 1.119 175.800 174.600 0.135 0.000 1.016 358 S CA 1.275 59.528 58.200 0.088 0.000 0.974 358 S CB -0.357 62.934 63.200 0.152 0.000 0.786 358 S HN 0.864 nan 8.310 nan 0.000 0.492 359 T N -1.574 113.043 114.554 0.105 0.000 2.907 359 T HA 0.476 4.829 4.350 0.006 0.000 0.292 359 T C -2.578 172.102 174.700 -0.033 0.000 1.043 359 T CA -2.023 60.123 62.100 0.077 0.000 1.003 359 T CB 1.828 70.777 68.868 0.134 0.000 1.084 359 T HN -0.262 nan 8.240 nan 0.000 0.483 360 P HA -0.068 nan 4.420 nan 0.000 0.215 360 P C 1.151 178.356 177.300 -0.159 0.000 1.157 360 P CA 0.989 64.043 63.100 -0.077 0.000 0.874 360 P CB 0.084 31.756 31.700 -0.047 0.000 0.790 361 N N -1.731 116.774 118.700 -0.324 0.000 2.398 361 N HA 0.063 4.806 4.740 0.006 0.000 0.188 361 N C 0.950 176.140 175.510 -0.532 0.000 1.122 361 N CA 1.016 53.760 53.050 -0.510 0.000 0.866 361 N CB -0.074 37.963 38.487 -0.750 0.000 0.970 361 N HN 0.109 nan 8.380 nan 0.000 0.462 362 G N 0.966 109.573 108.800 -0.322 0.000 2.221 362 G HA2 -0.290 3.673 3.960 0.006 0.000 0.265 362 G HA3 -0.290 3.673 3.960 0.006 0.000 0.265 362 G C -0.521 174.474 174.900 0.157 0.000 1.041 362 G CA -0.052 45.003 45.100 -0.075 0.000 0.807 362 G HN 0.284 nan 8.290 nan 0.000 0.502 363 Y N 0.853 121.312 120.300 0.264 0.000 2.346 363 Y HA 0.370 4.923 4.550 0.006 0.000 0.330 363 Y C 1.024 177.132 175.900 0.346 0.000 1.178 363 Y CA -1.341 56.910 58.100 0.252 0.000 1.331 363 Y CB 0.656 39.230 38.460 0.190 0.000 1.253 363 Y HN 0.318 nan 8.280 nan 0.000 0.529 364 D N 1.392 121.969 120.400 0.295 0.000 2.713 364 D HA -0.015 4.629 4.640 0.006 0.000 0.229 364 D C 0.023 176.458 176.300 0.225 0.000 1.136 364 D CA -0.424 53.565 54.000 -0.018 0.000 1.010 364 D CB -0.743 39.623 40.800 -0.723 0.000 1.084 364 D HN 0.588 nan 8.370 nan 0.000 0.495 365 N N 0.111 119.028 118.700 0.362 0.000 2.295 365 N HA 0.099 4.842 4.740 0.006 0.000 0.221 365 N C 0.662 176.232 175.510 0.100 0.000 1.129 365 N CA -0.575 52.625 53.050 0.250 0.000 0.836 365 N CB 0.232 38.885 38.487 0.275 0.000 1.040 365 N HN 0.250 nan 8.380 nan 0.000 0.494 366 G N 0.194 108.999 108.800 0.009 0.000 2.535 366 G HA2 0.463 4.426 3.960 0.006 0.000 0.282 366 G HA3 0.463 4.426 3.960 0.006 0.000 0.282 366 G C -0.154 174.628 174.900 -0.196 0.000 1.350 366 G CA -0.837 44.181 45.100 -0.137 0.000 1.039 366 G HN 0.280 nan 8.290 nan 0.000 0.509 367 I N 1.536 121.994 120.570 -0.186 0.000 2.293 367 I HA 0.194 4.367 4.170 0.006 0.000 0.299 367 I C 0.363 176.456 176.117 -0.041 0.000 1.153 367 I CA 0.179 61.345 61.300 -0.223 0.000 1.302 367 I CB -0.502 37.380 38.000 -0.197 0.000 1.460 367 I HN 0.278 nan 8.210 nan 0.000 0.552 368 I N 2.333 122.876 120.570 -0.045 0.000 2.822 368 I HA 0.565 4.739 4.170 0.006 0.000 0.312 368 I C -1.031 175.240 176.117 0.256 0.000 1.011 368 I CA -0.624 60.743 61.300 0.112 0.000 1.105 368 I CB 2.720 40.748 38.000 0.047 0.000 1.291 368 I HN 0.590 nan 8.210 nan 0.000 0.474 369 W N 4.582 125.920 121.300 0.062 0.000 2.362 369 W HA 0.433 5.096 4.660 0.005 0.000 0.286 369 W C 0.189 176.720 176.519 0.021 0.000 1.036 369 W CA -0.454 56.932 57.345 0.068 0.000 1.236 369 W CB 1.996 31.517 29.460 0.102 0.000 1.142 369 W HN 0.903 nan 8.180 nan 0.000 0.317 370 A N 1.698 124.389 122.820 -0.216 0.000 2.042 370 A HA -0.271 4.053 4.320 0.006 0.000 0.222 370 A C 1.914 179.085 177.584 -0.688 0.000 1.167 370 A CA 2.829 54.539 52.037 -0.545 0.000 0.649 370 A CB -0.614 17.834 19.000 -0.921 0.000 0.809 370 A HN 0.563 nan 8.150 nan 0.000 0.457 371 T N -6.116 108.227 114.554 -0.352 0.000 3.055 371 T HA -0.078 4.275 4.350 0.006 0.000 0.265 371 T C 1.371 176.205 174.700 0.223 0.000 1.111 371 T CA 1.080 63.158 62.100 -0.036 0.000 1.118 371 T CB -0.183 68.702 68.868 0.027 0.000 0.909 371 T HN 0.632 nan 8.240 nan 0.000 0.501 372 W N 1.662 123.018 121.300 0.094 0.000 2.798 372 W HA 0.461 5.125 4.660 0.006 0.000 0.260 372 W C -0.018 176.496 176.519 -0.008 0.000 1.165 372 W CA -0.018 57.386 57.345 0.099 0.000 1.501 372 W CB 0.667 30.234 29.460 0.178 0.000 1.023 372 W HN -0.158 nan 8.180 nan 0.000 0.615 373 K N -0.172 120.237 120.400 0.016 0.000 2.480 373 K HA 0.253 4.577 4.320 0.006 0.000 0.258 373 K C -0.338 176.209 176.600 -0.090 0.000 0.990 373 K CA -0.680 55.487 56.287 -0.201 0.000 0.857 373 K CB 1.054 33.378 32.500 -0.294 0.000 1.384 373 K HN -0.301 nan 8.250 nan 0.000 0.446 374 T N 0.306 114.820 114.554 -0.066 0.000 2.795 374 T HA 0.015 4.369 4.350 0.006 0.000 0.314 374 T C 1.426 176.115 174.700 -0.019 0.000 1.069 374 T CA 0.113 62.207 62.100 -0.011 0.000 1.071 374 T CB 0.436 69.345 68.868 0.068 0.000 0.988 374 T HN 0.617 nan 8.240 nan 0.000 0.543 375 R N 0.806 121.228 120.500 -0.132 0.000 2.280 375 R HA -0.018 4.325 4.340 0.006 0.000 0.207 375 R C 0.888 176.783 176.300 -0.675 0.000 1.043 375 R CA 0.950 56.837 56.100 -0.356 0.000 1.006 375 R CB -0.258 29.707 30.300 -0.558 0.000 0.885 375 R HN 0.721 nan 8.270 nan 0.000 0.467 376 W N 0.055 121.251 121.300 -0.173 0.000 3.223 376 W HA 0.252 4.916 4.660 0.006 0.000 0.389 376 W C -0.500 175.850 176.519 -0.280 0.000 1.118 376 W CA -0.895 56.105 57.345 -0.575 0.000 1.902 376 W CB 0.270 29.448 29.460 -0.471 0.000 1.094 376 W HN -0.023 nan 8.180 nan 0.000 0.666 377 Y N 0.937 121.261 120.300 0.040 0.000 2.326 377 Y HA 0.494 5.047 4.550 0.005 0.000 0.329 377 Y C -0.222 175.811 175.900 0.221 0.000 0.973 377 Y CA -1.208 56.968 58.100 0.126 0.000 1.162 377 Y CB 1.332 39.813 38.460 0.035 0.000 1.147 377 Y HN -0.302 nan 8.280 nan 0.000 0.456 378 S N 7.044 122.744 115.700 -0.000 0.000 2.480 378 S HA 0.525 4.998 4.470 0.006 0.000 0.286 378 S C -0.184 174.466 174.600 0.084 0.000 1.180 378 S CA -0.879 57.351 58.200 0.050 0.000 1.075 378 S CB 0.205 63.384 63.200 -0.035 0.000 0.996 378 S HN 0.668 nan 8.310 nan 0.000 0.487 379 M N 3.938 123.635 119.600 0.161 0.000 2.232 379 M HA 0.150 4.634 4.480 0.006 0.000 0.321 379 M C 1.371 177.656 176.300 -0.026 0.000 1.101 379 M CA 0.334 55.743 55.300 0.182 0.000 1.181 379 M CB 0.125 32.806 32.600 0.135 0.000 1.432 379 M HN 0.789 nan 8.290 nan 0.000 0.457 380 K N 1.120 121.319 120.400 -0.334 0.000 2.166 380 K HA 0.066 4.389 4.320 0.006 0.000 0.201 380 K C -0.100 176.342 176.600 -0.264 0.000 1.052 380 K CA 1.055 56.856 56.287 -0.809 0.000 0.969 380 K CB 0.656 32.284 32.500 -1.455 0.000 0.761 380 K HN 0.540 nan 8.250 nan 0.000 0.459 381 K N 0.430 120.725 120.400 -0.174 0.000 2.527 381 K HA 0.209 4.532 4.320 0.006 0.000 0.260 381 K C -1.365 175.163 176.600 -0.120 0.000 0.937 381 K CA -0.791 55.430 56.287 -0.111 0.000 0.826 381 K CB 2.226 34.640 32.500 -0.142 0.000 1.359 381 K HN 0.121 nan 8.250 nan 0.000 0.434 382 T N -1.688 112.783 114.554 -0.138 0.000 2.916 382 T HA 0.618 4.971 4.350 0.006 0.000 0.305 382 T C -0.859 173.710 174.700 -0.220 0.000 1.119 382 T CA -0.643 61.345 62.100 -0.187 0.000 1.008 382 T CB 1.881 70.648 68.868 -0.168 0.000 1.129 382 T HN 0.396 nan 8.240 nan 0.000 0.480 383 T N 2.868 117.259 114.554 -0.272 0.000 2.971 383 T HA 0.561 4.914 4.350 0.006 0.000 0.304 383 T C -0.704 173.772 174.700 -0.374 0.000 1.038 383 T CA -0.715 61.200 62.100 -0.308 0.000 1.007 383 T CB 1.351 70.046 68.868 -0.289 0.000 1.055 383 T HN 0.731 nan 8.240 nan 0.000 0.451 384 M N 3.999 123.306 119.600 -0.489 0.000 2.125 384 M HA 0.481 4.964 4.480 0.006 0.000 0.321 384 M C -0.500 175.325 176.300 -0.792 0.000 0.983 384 M CA -0.719 54.173 55.300 -0.681 0.000 0.934 384 M CB 1.656 33.720 32.600 -0.894 0.000 1.542 384 M HN 0.571 nan 8.290 nan 0.000 0.424 385 K N 4.160 124.313 120.400 -0.412 0.000 2.502 385 K HA 0.843 5.166 4.320 0.006 0.000 0.257 385 K C -1.243 175.495 176.600 0.230 0.000 0.938 385 K CA -0.941 55.313 56.287 -0.054 0.000 0.819 385 K CB 2.447 34.942 32.500 -0.008 0.000 1.333 385 K HN 0.782 nan 8.250 nan 0.000 0.434 386 I N -0.559 120.240 120.570 0.383 0.000 2.797 386 I HA 0.736 4.909 4.170 0.006 0.000 0.307 386 I C -0.887 175.469 176.117 0.398 0.000 1.033 386 I CA -1.271 60.262 61.300 0.389 0.000 1.071 386 I CB 1.856 40.005 38.000 0.249 0.000 1.255 386 I HN 0.827 nan 8.210 nan 0.000 0.445 387 I N 3.329 124.092 120.570 0.322 0.000 2.842 387 I HA 0.455 4.628 4.170 0.006 0.000 0.297 387 I C -2.764 173.391 176.117 0.064 0.000 1.380 387 I CA -2.110 59.199 61.300 0.016 0.000 1.018 387 I CB 3.244 40.820 38.000 -0.707 0.000 1.311 387 I HN 0.413 nan 8.210 nan 0.000 0.439 388 P HA -0.017 nan 4.420 nan 0.000 0.262 388 P C 0.226 177.494 177.300 -0.054 0.000 1.182 388 P CA 0.178 63.099 63.100 -0.298 0.000 0.761 388 P CB 0.202 31.714 31.700 -0.314 0.000 0.795 389 F N 5.166 125.026 119.950 -0.150 0.000 2.192 389 F HA -0.256 4.273 4.527 0.004 0.000 0.301 389 F C 1.613 177.365 175.800 -0.080 0.000 1.079 389 F CA 1.964 59.922 58.000 -0.071 0.000 1.303 389 F CB -1.221 37.764 39.000 -0.025 0.000 1.024 389 F HN 0.375 nan 8.300 nan 0.000 0.494 390 N N -0.149 118.466 118.700 -0.142 0.000 2.348 390 N HA -0.204 4.540 4.740 0.006 0.000 0.185 390 N C 1.503 176.897 175.510 -0.194 0.000 1.019 390 N CA 1.092 54.001 53.050 -0.234 0.000 0.880 390 N CB -0.561 37.826 38.487 -0.166 0.000 0.965 390 N HN 0.084 nan 8.380 nan 0.000 0.437 391 R N 0.262 120.669 120.500 -0.154 0.000 2.189 391 R HA 0.112 4.455 4.340 0.006 0.000 0.223 391 R C 1.714 177.945 176.300 -0.116 0.000 1.092 391 R CA 0.535 56.539 56.100 -0.159 0.000 0.989 391 R CB -0.578 29.579 30.300 -0.237 0.000 0.876 391 R HN 0.439 nan 8.270 nan 0.000 0.457 392 L N 0.488 121.669 121.223 -0.069 0.000 2.446 392 L HA 0.026 4.369 4.340 0.006 0.000 0.219 392 L C 1.211 178.037 176.870 -0.074 0.000 1.116 392 L CA 1.024 55.866 54.840 0.004 0.000 0.844 392 L CB -0.238 41.941 42.059 0.200 0.000 0.970 392 L HN 0.125 nan 8.230 nan 0.000 0.457 393 T N -3.713 110.725 114.554 -0.194 0.000 3.264 393 T HA 0.291 4.645 4.350 0.006 0.000 0.257 393 T C 1.208 175.829 174.700 -0.132 0.000 0.976 393 T CA -0.182 61.805 62.100 -0.189 0.000 0.908 393 T CB -0.220 68.466 68.868 -0.304 0.000 1.082 393 T HN 0.135 nan 8.240 nan 0.000 0.567 394 I N 0.338 120.848 120.570 -0.099 0.000 3.419 394 I HA 0.252 4.425 4.170 0.006 0.000 0.286 394 I C 1.890 177.971 176.117 -0.059 0.000 1.268 394 I CA 0.204 61.456 61.300 -0.080 0.000 1.414 394 I CB 0.039 37.993 38.000 -0.077 0.000 1.074 394 I HN 0.547 nan 8.210 nan 0.000 0.457 395 G N -0.072 108.698 108.800 -0.050 0.000 3.434 395 G HA2 0.029 3.992 3.960 0.006 0.000 0.197 395 G HA3 0.029 3.992 3.960 0.006 0.000 0.197 395 G C 0.475 175.352 174.900 -0.039 0.000 1.559 395 G CA -0.206 44.870 45.100 -0.040 0.000 0.852 395 G HN 0.181 nan 8.290 nan 0.000 0.682 396 E N 0.892 121.073 120.200 -0.030 0.000 2.335 396 E HA 0.140 4.494 4.350 0.006 0.000 0.191 396 E C 1.262 177.847 176.600 -0.024 0.000 1.150 396 E CA 0.015 56.400 56.400 -0.026 0.000 1.001 396 E CB -0.589 29.099 29.700 -0.020 0.000 1.127 396 E HN 0.382 nan 8.360 nan 0.000 0.462 397 G N 1.140 109.920 108.800 -0.034 0.000 3.448 397 G HA2 0.004 3.967 3.960 0.006 0.000 0.261 397 G HA3 0.004 3.967 3.960 0.006 0.000 0.261 397 G C -0.027 174.845 174.900 -0.047 0.000 1.173 397 G CA -0.237 44.841 45.100 -0.036 0.000 0.835 397 G HN 0.308 nan 8.290 nan 0.000 0.534 398 Q N -0.996 118.779 119.800 -0.041 0.000 2.456 398 Q HA 0.579 4.922 4.340 0.006 0.000 0.283 398 Q C -1.407 174.574 176.000 -0.031 0.000 1.084 398 Q CA -1.238 54.537 55.803 -0.047 0.000 0.801 398 Q CB 1.384 30.085 28.738 -0.061 0.000 1.434 398 Q HN -0.023 nan 8.270 nan 0.000 0.419 399 Q N 1.378 121.147 119.800 -0.051 0.000 2.360 399 Q HA 0.228 4.571 4.340 0.006 0.000 0.254 399 Q C -1.692 174.249 176.000 -0.098 0.000 0.975 399 Q CA -0.209 55.567 55.803 -0.046 0.000 0.912 399 Q CB 0.768 29.476 28.738 -0.049 0.000 1.212 399 Q HN 0.700 nan 8.270 nan 0.000 0.452 400 H N 4.328 123.329 119.070 -0.115 0.000 2.562 400 H HA 0.333 4.892 4.556 0.006 0.000 0.314 400 H C -0.723 174.579 175.328 -0.044 0.000 1.079 400 H CA -0.331 55.644 56.048 -0.123 0.000 1.349 400 H CB 0.407 30.135 29.762 -0.057 0.000 1.432 400 H HN 0.832 nan 8.280 nan 0.000 0.479 401 H N 1.944 120.715 119.070 -0.499 0.000 2.737 401 H HA 0.825 5.384 4.556 0.005 0.000 0.358 401 H C -1.048 174.053 175.328 -0.378 0.000 1.187 401 H CA -0.797 55.045 56.048 -0.343 0.000 1.221 401 H CB 1.119 30.786 29.762 -0.158 0.000 1.799 401 H HN 0.542 nan 8.280 nan 0.000 0.568 402 L N 0.000 121.209 121.223 -0.024 0.000 2.949 402 L HA 0.000 4.343 4.340 0.006 0.000 0.249 402 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 402 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502