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 1fic_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 IGEGQQHHLG 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 0.000 175.795 176.000 -0.342 0.000 1.003 144 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 144 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 145 I N 2.626 122.983 120.570 -0.356 0.000 2.545 145 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 145 I C -0.535 175.304 176.117 -0.463 0.000 1.040 145 I CA -0.931 60.132 61.300 -0.395 0.000 1.068 145 I CB 1.636 39.517 38.000 -0.199 0.000 1.251 145 I HN 0.216 nan 8.210 nan 0.000 0.424 146 H N 4.054 122.870 119.070 -0.423 0.000 2.505 146 H HA 0.137 4.693 4.556 -0.000 0.000 0.355 146 H C -0.113 175.148 175.328 -0.112 0.000 1.179 146 H CA -0.293 55.519 56.048 -0.395 0.000 1.343 146 H CB 1.411 30.630 29.762 -0.905 0.000 1.501 146 H HN 0.552 nan 8.280 nan 0.000 0.569 147 D N 0.916 121.396 120.400 0.133 0.000 2.123 147 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 147 D C 0.861 177.270 176.300 0.181 0.000 0.976 147 D CA 0.683 54.764 54.000 0.136 0.000 0.831 147 D CB 0.162 41.021 40.800 0.099 0.000 0.974 147 D HN 0.404 nan 8.370 nan 0.000 0.469 148 I N 0.196 120.915 120.570 0.248 0.000 2.813 148 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 148 I C 0.855 177.122 176.117 0.250 0.000 1.196 148 I CA 0.498 61.925 61.300 0.212 0.000 1.421 148 I CB 0.724 38.832 38.000 0.180 0.000 1.365 148 I HN -0.086 nan 8.210 nan 0.000 0.591 149 T N 2.532 117.159 114.554 0.122 0.000 2.816 149 T HA 0.786 5.136 4.350 -0.000 0.000 0.299 149 T C -0.498 174.210 174.700 0.013 0.000 1.230 149 T CA 0.033 62.193 62.100 0.100 0.000 1.007 149 T CB 1.927 70.855 68.868 0.101 0.000 1.289 149 T HN 0.995 nan 8.240 nan 0.000 0.508 150 G N 0.815 109.606 108.800 -0.014 0.000 2.435 150 G HA2 0.337 4.297 3.960 -0.000 0.000 0.296 150 G HA3 0.337 4.297 3.960 -0.000 0.000 0.296 150 G C -0.314 174.556 174.900 -0.049 0.000 1.240 150 G CA 0.049 45.126 45.100 -0.038 0.000 0.872 150 G HN 0.847 nan 8.290 nan 0.000 0.480 151 K N -0.530 119.848 120.400 -0.036 0.000 2.400 151 K HA 0.367 4.687 4.320 -0.000 0.000 0.194 151 K C 0.097 176.697 176.600 -0.001 0.000 1.033 151 K CA 1.242 57.516 56.287 -0.021 0.000 1.021 151 K CB 0.149 32.654 32.500 0.009 0.000 0.808 151 K HN 0.596 nan 8.250 nan 0.000 0.505 152 D N -1.972 118.425 120.400 -0.004 0.000 2.809 152 D HA 0.062 4.702 4.640 -0.000 0.000 0.336 152 D C 0.095 176.374 176.300 -0.035 0.000 1.367 152 D CA -0.793 53.221 54.000 0.023 0.000 0.815 152 D CB 0.072 40.966 40.800 0.157 0.000 1.381 152 D HN -0.104 nan 8.370 nan 0.000 0.471 153 c N -0.882 117.698 118.600 -0.033 0.000 2.446 153 c HA -0.009 4.561 4.570 -0.000 0.000 0.279 153 c C 2.288 176.286 174.090 -0.153 0.000 1.366 153 c CA 1.036 57.284 56.329 -0.135 0.000 1.763 153 c CB -0.996 41.451 42.510 -0.105 0.000 1.929 153 c HN 0.636 nan 8.230 nan 0.000 0.509 154 Q N 1.862 121.603 119.800 -0.099 0.000 2.124 154 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 154 Q C 1.646 177.568 176.000 -0.129 0.000 0.977 154 Q CA 1.980 57.699 55.803 -0.141 0.000 0.850 154 Q CB -0.555 28.098 28.738 -0.142 0.000 0.901 154 Q HN 0.602 nan 8.270 nan 0.000 0.429 155 D N -0.476 119.866 120.400 -0.097 0.000 2.097 155 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 155 D C 1.673 177.905 176.300 -0.112 0.000 0.989 155 D CA 1.217 55.164 54.000 -0.088 0.000 0.827 155 D CB -0.165 40.599 40.800 -0.060 0.000 0.966 155 D HN 0.417 nan 8.370 nan 0.000 0.456 156 I N 0.189 120.665 120.570 -0.157 0.000 2.454 156 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 156 I C 2.283 178.269 176.117 -0.219 0.000 1.156 156 I CA 0.908 62.077 61.300 -0.218 0.000 1.433 156 I CB -0.108 37.646 38.000 -0.409 0.000 1.082 156 I HN 0.024 nan 8.210 nan 0.000 0.432 157 A N 0.721 123.421 122.820 -0.200 0.000 1.898 157 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 157 A C 1.945 179.458 177.584 -0.118 0.000 1.183 157 A CA 1.126 53.064 52.037 -0.165 0.000 0.622 157 A CB -0.428 18.474 19.000 -0.163 0.000 0.824 157 A HN 0.347 nan 8.150 nan 0.000 0.444 158 N N 0.400 119.034 118.700 -0.110 0.000 2.443 158 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 158 N C 0.746 176.215 175.510 -0.069 0.000 1.037 158 N CA 0.938 53.937 53.050 -0.085 0.000 0.896 158 N CB -0.181 38.257 38.487 -0.082 0.000 0.959 158 N HN 0.539 nan 8.380 nan 0.000 0.442 159 K N -0.197 120.160 120.400 -0.072 0.000 2.500 159 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 159 K C 0.569 177.143 176.600 -0.043 0.000 1.034 159 K CA 0.060 56.316 56.287 -0.050 0.000 1.179 159 K CB 0.403 32.877 32.500 -0.043 0.000 0.884 159 K HN 0.107 nan 8.250 nan 0.000 0.493 160 G N 1.172 109.939 108.800 -0.053 0.000 2.143 160 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 160 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 160 G C 0.161 175.035 174.900 -0.044 0.000 0.991 160 G CA 0.094 45.168 45.100 -0.043 0.000 0.689 160 G HN 0.451 nan 8.290 nan 0.000 0.522 161 A N -0.267 122.513 122.820 -0.068 0.000 2.409 161 A HA 0.670 4.990 4.320 -0.000 0.000 0.267 161 A C 1.187 178.725 177.584 -0.077 0.000 1.127 161 A CA 0.442 52.442 52.037 -0.063 0.000 0.795 161 A CB 0.437 19.348 19.000 -0.149 0.000 1.061 161 A HN 0.194 nan 8.150 nan 0.000 0.502 162 K N 1.351 121.715 120.400 -0.060 0.000 2.402 162 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 162 K C -0.075 176.496 176.600 -0.048 0.000 1.056 162 K CA 0.460 56.716 56.287 -0.051 0.000 1.069 162 K CB 0.775 33.255 32.500 -0.035 0.000 0.888 162 K HN 0.846 nan 8.250 nan 0.000 0.546 163 Q N 0.691 120.442 119.800 -0.081 0.000 2.309 163 Q HA 0.357 4.697 4.340 -0.000 0.000 0.264 163 Q C -0.636 175.346 176.000 -0.029 0.000 1.008 163 Q CA -0.455 55.303 55.803 -0.075 0.000 0.853 163 Q CB 2.116 30.764 28.738 -0.151 0.000 1.314 163 Q HN -0.136 nan 8.270 nan 0.000 0.448 164 S N 0.456 116.162 115.700 0.011 0.000 2.580 164 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 164 S C 0.153 174.752 174.600 -0.001 0.000 1.329 164 S CA 0.096 58.273 58.200 -0.039 0.000 1.036 164 S CB 1.112 64.306 63.200 -0.010 0.000 0.919 164 S HN 0.830 nan 8.310 nan 0.000 0.515 165 G N 0.637 109.326 108.800 -0.185 0.000 2.345 165 G HA2 0.243 4.203 3.960 -0.000 0.000 0.285 165 G HA3 0.243 4.203 3.960 -0.000 0.000 0.285 165 G C -1.869 173.004 174.900 -0.046 0.000 1.297 165 G CA -1.111 43.977 45.100 -0.020 0.000 0.875 165 G HN 0.610 nan 8.290 nan 0.000 0.506 166 L N 0.197 121.373 121.223 -0.079 0.000 2.326 166 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 166 L C -0.645 176.070 176.870 -0.259 0.000 1.092 166 L CA -0.444 54.329 54.840 -0.111 0.000 0.810 166 L CB 0.828 42.780 42.059 -0.179 0.000 1.153 166 L HN 0.561 nan 8.230 nan 0.000 0.439 167 Y N 1.009 121.235 120.300 -0.124 0.000 2.597 167 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 167 Y C -0.532 175.253 175.900 -0.192 0.000 1.097 167 Y CA -0.621 57.429 58.100 -0.084 0.000 1.037 167 Y CB 1.922 40.371 38.460 -0.019 0.000 1.305 167 Y HN 0.217 nan 8.280 nan 0.000 0.463 168 F N 3.213 123.238 119.950 0.125 0.000 2.385 168 F HA 0.647 5.174 4.527 -0.000 0.000 0.336 168 F C 0.115 175.867 175.800 -0.080 0.000 1.100 168 F CA -0.765 57.232 58.000 -0.005 0.000 1.116 168 F CB 1.025 40.014 39.000 -0.018 0.000 1.166 168 F HN 0.251 nan 8.300 nan 0.000 0.511 169 I N 0.208 120.736 120.570 -0.071 0.000 2.865 169 I HA 0.563 4.733 4.170 -0.000 0.000 0.302 169 I C -1.301 174.579 176.117 -0.396 0.000 1.140 169 I CA -0.974 60.199 61.300 -0.212 0.000 1.021 169 I CB 2.432 40.279 38.000 -0.255 0.000 1.233 169 I HN 0.412 nan 8.210 nan 0.000 0.427 170 K N 4.932 125.184 120.400 -0.247 0.000 2.621 170 K HA 0.532 4.852 4.320 -0.000 0.000 0.233 170 K C -2.797 173.729 176.600 -0.125 0.000 0.972 170 K CA -1.555 54.608 56.287 -0.207 0.000 0.988 170 K CB 1.725 34.163 32.500 -0.103 0.000 1.187 170 K HN 0.407 nan 8.250 nan 0.000 0.471 171 P HA -0.019 nan 4.420 nan 0.000 0.269 171 P C 1.070 178.367 177.300 -0.004 0.000 1.217 171 P CA -0.142 62.945 63.100 -0.021 0.000 0.783 171 P CB 0.725 32.445 31.700 0.032 0.000 0.898 172 L N 0.800 122.028 121.223 0.008 0.000 2.043 172 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 172 L C 1.785 178.659 176.870 0.007 0.000 1.075 172 L CA 1.693 56.537 54.840 0.006 0.000 0.752 172 L CB -0.543 41.523 42.059 0.012 0.000 0.891 172 L HN 0.406 nan 8.230 nan 0.000 0.432 173 K N -0.168 120.236 120.400 0.006 0.000 2.404 173 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 173 K C 0.488 177.104 176.600 0.026 0.000 1.023 173 K CA 0.116 56.408 56.287 0.009 0.000 1.094 173 K CB 0.192 32.687 32.500 -0.008 0.000 0.841 173 K HN 0.131 nan 8.250 nan 0.000 0.523 174 A N 2.806 125.652 122.820 0.042 0.000 2.401 174 A HA 0.107 4.427 4.320 -0.000 0.000 0.259 174 A C 1.200 178.824 177.584 0.066 0.000 1.103 174 A CA -0.460 51.627 52.037 0.085 0.000 0.789 174 A CB 0.208 19.299 19.000 0.151 0.000 1.035 174 A HN 0.348 nan 8.150 nan 0.000 0.491 175 N N 1.095 119.842 118.700 0.078 0.000 2.333 175 N HA -0.051 4.688 4.740 -0.000 0.000 0.178 175 N C 0.352 175.898 175.510 0.059 0.000 1.018 175 N CA 0.747 53.831 53.050 0.058 0.000 0.882 175 N CB 0.087 38.607 38.487 0.055 0.000 0.984 175 N HN 0.669 nan 8.380 nan 0.000 0.434 176 Q N 1.090 120.949 119.800 0.099 0.000 2.372 176 Q HA 0.207 4.547 4.340 -0.000 0.000 0.273 176 Q C -1.334 174.761 176.000 0.157 0.000 1.078 176 Q CA -0.794 55.070 55.803 0.103 0.000 0.806 176 Q CB 2.064 30.870 28.738 0.114 0.000 1.332 176 Q HN 0.333 nan 8.270 nan 0.000 0.435 177 Q N 2.026 121.875 119.800 0.082 0.000 2.354 177 Q HA 0.596 4.936 4.340 -0.000 0.000 0.244 177 Q C -0.791 175.380 176.000 0.285 0.000 0.969 177 Q CA -0.445 55.384 55.803 0.042 0.000 0.885 177 Q CB 0.737 29.462 28.738 -0.022 0.000 1.241 177 Q HN 0.504 nan 8.270 nan 0.000 0.461 178 F N -1.594 118.514 119.950 0.263 0.000 2.643 178 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 178 F C -1.407 174.423 175.800 0.051 0.000 1.096 178 F CA -1.683 56.433 58.000 0.193 0.000 0.953 178 F CB 0.944 39.984 39.000 0.067 0.000 1.345 178 F HN 0.374 nan 8.300 nan 0.000 0.468 179 L N 2.894 124.187 121.223 0.118 0.000 2.371 179 L HA 0.712 5.052 4.340 -0.000 0.000 0.272 179 L C -0.213 176.705 176.870 0.079 0.000 1.124 179 L CA -0.950 53.799 54.840 -0.152 0.000 0.816 179 L CB 1.435 43.317 42.059 -0.294 0.000 1.129 179 L HN 0.716 nan 8.230 nan 0.000 0.448 180 V N 0.345 120.282 119.914 0.039 0.000 3.130 180 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 180 V C -1.328 174.827 176.094 0.100 0.000 1.158 180 V CA -1.065 61.300 62.300 0.110 0.000 1.029 180 V CB 1.856 33.787 31.823 0.181 0.000 1.057 180 V HN 0.532 nan 8.190 nan 0.000 0.436 181 Y N 1.232 121.542 120.300 0.015 0.000 2.326 181 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 181 Y C -0.182 175.812 175.900 0.156 0.000 1.023 181 Y CA -0.576 57.561 58.100 0.061 0.000 1.143 181 Y CB 1.133 39.600 38.460 0.013 0.000 1.183 181 Y HN 0.935 nan 8.280 nan 0.000 0.485 182 c N 6.250 124.632 118.600 -0.363 0.000 2.329 182 c HA 0.353 4.923 4.570 -0.000 0.000 0.329 182 c C -0.184 173.701 174.090 -0.342 0.000 1.275 182 c CA -0.842 55.359 56.329 -0.213 0.000 1.726 182 c CB 0.458 42.834 42.510 -0.222 0.000 2.291 182 c HN 0.838 nan 8.230 nan 0.000 0.514 183 E N 2.654 122.840 120.200 -0.024 0.000 2.134 183 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 183 E C -1.249 175.435 176.600 0.140 0.000 0.959 183 E CA -0.226 56.230 56.400 0.092 0.000 0.783 183 E CB 0.670 30.507 29.700 0.229 0.000 1.095 183 E HN 0.624 nan 8.360 nan 0.000 0.399 184 I N 4.853 125.461 120.570 0.063 0.000 2.410 184 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 184 I C -0.374 175.782 176.117 0.064 0.000 1.009 184 I CA -0.851 60.472 61.300 0.039 0.000 1.111 184 I CB 1.420 39.390 38.000 -0.050 0.000 1.262 184 I HN 0.545 nan 8.210 nan 0.000 0.443 185 D N 4.310 124.765 120.400 0.093 0.000 2.437 185 D HA 0.232 4.872 4.640 -0.000 0.000 0.259 185 D C 1.280 177.599 176.300 0.032 0.000 1.118 185 D CA -0.742 53.305 54.000 0.078 0.000 1.017 185 D CB 1.005 41.882 40.800 0.128 0.000 1.120 185 D HN 0.501 nan 8.370 nan 0.000 0.541 186 G N -1.289 107.526 108.800 0.025 0.000 2.708 186 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.210 186 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.210 186 G C 0.680 175.578 174.900 -0.003 0.000 1.141 186 G CA 0.255 45.359 45.100 0.007 0.000 0.788 186 G HN 0.378 nan 8.290 nan 0.000 0.531 187 S N -0.558 115.141 115.700 -0.002 0.000 2.554 187 S HA 0.393 4.863 4.470 -0.000 0.000 0.226 187 S C 1.599 176.173 174.600 -0.044 0.000 0.980 187 S CA 0.375 58.563 58.200 -0.020 0.000 0.939 187 S CB 0.557 63.749 63.200 -0.014 0.000 0.832 187 S HN 1.072 nan 8.310 nan 0.000 0.486 188 G N 2.080 110.851 108.800 -0.048 0.000 2.136 188 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 188 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 188 G C -0.384 174.446 174.900 -0.117 0.000 0.989 188 G CA -0.481 44.573 45.100 -0.077 0.000 0.682 188 G HN 0.468 nan 8.290 nan 0.000 0.522 189 N N 0.475 119.104 118.700 -0.119 0.000 2.434 189 N HA 0.570 5.310 4.740 -0.000 0.000 0.272 189 N C 0.364 175.742 175.510 -0.221 0.000 1.040 189 N CA 0.849 53.755 53.050 -0.240 0.000 0.956 189 N CB 1.550 39.886 38.487 -0.252 0.000 1.108 189 N HN 0.522 nan 8.380 nan 0.000 0.481 190 G N 1.528 110.149 108.800 -0.297 0.000 2.588 190 G HA2 0.379 4.339 3.960 -0.000 0.000 0.312 190 G HA3 0.379 4.339 3.960 -0.000 0.000 0.312 190 G C -1.205 173.587 174.900 -0.180 0.000 1.257 190 G CA -0.587 44.405 45.100 -0.180 0.000 0.994 190 G HN 0.442 nan 8.290 nan 0.000 0.498 191 W N 1.889 123.172 121.300 -0.027 0.000 2.338 191 W HA 0.429 5.089 4.660 -0.000 0.000 0.307 191 W C 0.437 176.978 176.519 0.036 0.000 1.167 191 W CA -0.516 56.840 57.345 0.018 0.000 1.208 191 W CB 1.512 30.981 29.460 0.014 0.000 1.228 191 W HN 0.271 nan 8.180 nan 0.000 0.499 192 T N 3.574 118.305 114.554 0.295 0.000 2.729 192 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 192 T C 0.018 174.899 174.700 0.300 0.000 0.928 192 T CA -0.513 61.732 62.100 0.243 0.000 1.045 192 T CB 0.210 69.195 68.868 0.194 0.000 0.902 192 T HN 0.085 nan 8.240 nan 0.000 0.500 193 V N 5.708 125.818 119.914 0.326 0.000 2.498 193 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 193 V C 0.588 176.891 176.094 0.348 0.000 1.048 193 V CA -0.330 62.138 62.300 0.281 0.000 0.967 193 V CB 0.258 32.321 31.823 0.400 0.000 0.988 193 V HN 0.965 nan 8.190 nan 0.000 0.473 194 F N 1.281 121.255 119.950 0.039 0.000 2.706 194 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 194 F C 0.284 175.827 175.800 -0.429 0.000 1.096 194 F CA -0.206 57.724 58.000 -0.117 0.000 1.219 194 F CB 0.347 39.195 39.000 -0.254 0.000 1.051 194 F HN 0.452 nan 8.300 nan 0.000 0.568 195 Q N 1.893 121.341 119.800 -0.585 0.000 2.386 195 Q HA 0.462 4.802 4.340 -0.000 0.000 0.274 195 Q C -2.082 173.572 176.000 -0.577 0.000 1.011 195 Q CA -0.491 55.043 55.803 -0.450 0.000 0.867 195 Q CB 2.754 31.541 28.738 0.081 0.000 1.409 195 Q HN 0.262 nan 8.270 nan 0.000 0.395 196 K N 2.148 122.225 120.400 -0.537 0.000 2.550 196 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 196 K C -1.761 174.741 176.600 -0.164 0.000 0.943 196 K CA -0.368 55.702 56.287 -0.361 0.000 0.806 196 K CB 1.229 33.498 32.500 -0.384 0.000 1.289 196 K HN 0.486 nan 8.250 nan 0.000 0.435 197 R N 4.268 124.681 120.500 -0.144 0.000 2.621 197 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 197 R C -0.132 176.125 176.300 -0.071 0.000 0.998 197 R CA -0.672 55.365 56.100 -0.105 0.000 0.895 197 R CB 1.169 31.386 30.300 -0.140 0.000 1.195 197 R HN 0.781 nan 8.270 nan 0.000 0.450 198 L N -1.371 119.792 121.223 -0.100 0.000 4.368 198 L HA 0.366 4.706 4.340 -0.000 0.000 0.430 198 L C -0.276 176.479 176.870 -0.193 0.000 1.098 198 L CA -0.025 54.759 54.840 -0.093 0.000 1.557 198 L CB 0.559 42.559 42.059 -0.097 0.000 1.638 198 L HN 0.540 nan 8.230 nan 0.000 0.622 199 D N -0.733 119.368 120.400 -0.500 0.000 2.520 199 D HA 0.147 4.787 4.640 -0.000 0.000 0.386 199 D C 1.169 176.977 176.300 -0.820 0.000 1.267 199 D CA 0.615 54.291 54.000 -0.540 0.000 0.958 199 D CB -0.002 40.674 40.800 -0.208 0.000 1.462 199 D HN 0.336 nan 8.370 nan 0.000 0.438 200 G N 0.804 108.892 108.800 -1.187 0.000 2.160 200 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 200 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 200 G C 1.145 175.923 174.900 -0.202 0.000 1.008 200 G CA 1.193 45.899 45.100 -0.657 0.000 0.724 200 G HN 0.886 nan 8.290 nan 0.000 0.514 201 S N -1.902 113.718 115.700 -0.134 0.000 2.377 201 S HA 0.323 4.793 4.470 -0.000 0.000 0.223 201 S C 1.113 175.751 174.600 0.065 0.000 1.030 201 S CA 1.009 59.198 58.200 -0.018 0.000 0.970 201 S CB 0.335 63.531 63.200 -0.006 0.000 0.830 201 S HN 0.853 nan 8.310 nan 0.000 0.473 202 V N 2.867 122.871 119.914 0.150 0.000 2.567 202 V HA 0.424 4.544 4.120 -0.000 0.000 0.289 202 V C -0.388 175.842 176.094 0.227 0.000 1.049 202 V CA -0.797 61.612 62.300 0.181 0.000 0.969 202 V CB 1.433 33.397 31.823 0.235 0.000 0.995 202 V HN 0.324 nan 8.190 nan 0.000 0.471 203 D N 2.085 122.518 120.400 0.055 0.000 2.280 203 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 203 D C 0.024 176.292 176.300 -0.054 0.000 1.129 203 D CA -0.303 53.733 54.000 0.060 0.000 0.848 203 D CB 1.016 41.793 40.800 -0.039 0.000 1.107 203 D HN 0.332 nan 8.370 nan 0.000 0.471 204 F N 2.026 121.957 119.950 -0.033 0.000 2.692 204 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 204 F C 1.574 177.398 175.800 0.039 0.000 1.114 204 F CA -0.031 57.974 58.000 0.008 0.000 1.361 204 F CB -0.041 39.059 39.000 0.166 0.000 1.063 204 F HN 0.223 nan 8.300 nan 0.000 0.550 205 K N 2.020 122.471 120.400 0.086 0.000 2.307 205 K HA 0.109 4.429 4.320 -0.000 0.000 0.240 205 K C -0.087 176.568 176.600 0.090 0.000 1.214 205 K CA -0.005 56.371 56.287 0.147 0.000 1.149 205 K CB -0.189 32.358 32.500 0.078 0.000 1.668 205 K HN -0.060 nan 8.250 nan 0.000 0.314 206 K N 1.405 121.847 120.400 0.070 0.000 2.258 206 K HA 0.214 4.534 4.320 -0.000 0.000 0.236 206 K C -0.012 176.765 176.600 0.295 0.000 1.008 206 K CA -0.901 55.340 56.287 -0.077 0.000 0.869 206 K CB 1.178 33.174 32.500 -0.839 0.000 1.171 206 K HN 0.515 nan 8.250 nan 0.000 0.447 207 N N -1.122 117.701 118.700 0.206 0.000 2.448 207 N HA 0.036 4.776 4.740 -0.000 0.000 0.274 207 N C 0.993 176.638 175.510 0.226 0.000 1.239 207 N CA -0.597 52.503 53.050 0.083 0.000 0.982 207 N CB 0.241 38.727 38.487 -0.003 0.000 1.199 207 N HN 0.690 nan 8.380 nan 0.000 0.576 208 W N 0.146 121.421 121.300 -0.042 0.000 2.317 208 W HA -0.190 4.470 4.660 -0.000 0.000 0.318 208 W C 1.179 177.774 176.519 0.127 0.000 1.227 208 W CA 1.138 58.531 57.345 0.079 0.000 1.269 208 W CB -0.153 29.301 29.460 -0.009 0.000 1.155 208 W HN 0.368 nan 8.180 nan 0.000 0.484 209 I N 1.179 121.888 120.570 0.231 0.000 2.208 209 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 209 I C 2.477 178.621 176.117 0.045 0.000 1.097 209 I CA 1.698 63.068 61.300 0.117 0.000 1.363 209 I CB -1.516 36.561 38.000 0.128 0.000 1.051 209 I HN 0.205 nan 8.210 nan 0.000 0.413 210 Q N -0.662 119.178 119.800 0.066 0.000 2.084 210 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 210 Q C 2.257 178.344 176.000 0.145 0.000 0.978 210 Q CA 1.591 57.431 55.803 0.062 0.000 0.844 210 Q CB -0.271 28.425 28.738 -0.069 0.000 0.898 210 Q HN 0.450 nan 8.270 nan 0.000 0.426 211 Y N 0.969 121.330 120.300 0.102 0.000 2.352 211 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 211 Y C 2.309 178.080 175.900 -0.214 0.000 1.136 211 Y CA 1.119 59.239 58.100 0.034 0.000 1.227 211 Y CB 0.102 38.497 38.460 -0.108 0.000 0.991 211 Y HN 0.002 nan 8.280 nan 0.000 0.545 212 K N 0.449 120.715 120.400 -0.222 0.000 2.116 212 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 212 K C 1.363 177.834 176.600 -0.214 0.000 1.052 212 K CA 1.626 57.697 56.287 -0.361 0.000 0.952 212 K CB 0.013 32.345 32.500 -0.279 0.000 0.729 212 K HN 0.329 nan 8.250 nan 0.000 0.446 213 E N -0.336 119.803 120.200 -0.100 0.000 2.400 213 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 213 E C 0.149 176.693 176.600 -0.093 0.000 1.012 213 E CA 0.239 56.586 56.400 -0.088 0.000 0.875 213 E CB 0.683 30.362 29.700 -0.034 0.000 0.859 213 E HN 0.478 nan 8.360 nan 0.000 0.498 214 G N 1.222 110.000 108.800 -0.037 0.000 2.692 214 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 214 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 214 G C -0.578 174.296 174.900 -0.043 0.000 1.243 214 G CA -0.378 44.651 45.100 -0.119 0.000 0.782 214 G HN 0.180 nan 8.290 nan 0.000 0.625 215 F N -1.116 118.801 119.950 -0.055 0.000 2.789 215 F HA 0.946 5.473 4.527 -0.000 0.000 0.319 215 F C 0.869 176.601 175.800 -0.113 0.000 1.168 215 F CA -0.255 57.654 58.000 -0.151 0.000 0.934 215 F CB 0.899 39.737 39.000 -0.269 0.000 1.375 215 F HN 2.467 nan 8.300 nan 0.000 0.480 216 G N 0.139 108.976 108.800 0.061 0.000 2.587 216 G HA2 0.132 4.092 3.960 -0.000 0.000 0.212 216 G HA3 0.132 4.092 3.960 -0.000 0.000 0.212 216 G C -1.838 172.909 174.900 -0.255 0.000 1.327 216 G CA -0.499 44.584 45.100 -0.029 0.000 0.898 216 G HN 1.287 nan 8.290 nan 0.000 0.551 217 H N -0.949 118.183 119.070 0.105 0.000 2.768 217 H HA 0.633 5.189 4.556 -0.000 0.000 0.371 217 H C -0.209 175.039 175.328 -0.133 0.000 1.151 217 H CA -0.686 55.355 56.048 -0.013 0.000 1.165 217 H CB 1.725 31.485 29.762 -0.004 0.000 1.722 217 H HN 0.492 nan 8.280 nan 0.000 0.543 218 L N 1.639 122.787 121.223 -0.125 0.000 2.344 218 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 218 L C 0.115 176.917 176.870 -0.114 0.000 1.035 218 L CA -0.642 54.007 54.840 -0.319 0.000 0.807 218 L CB 1.701 43.556 42.059 -0.340 0.000 1.237 218 L HN 0.673 nan 8.230 nan 0.000 0.442 219 S N -0.113 115.533 115.700 -0.090 0.000 2.543 219 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 219 S C -2.315 172.324 174.600 0.064 0.000 1.148 219 S CA -1.044 57.139 58.200 -0.029 0.000 0.914 219 S CB 2.076 65.249 63.200 -0.045 0.000 1.096 219 S HN 0.433 nan 8.310 nan 0.000 0.471 220 P HA -0.078 nan 4.420 nan 0.000 0.226 220 P C 1.128 178.557 177.300 0.216 0.000 1.146 220 P CA 1.306 64.484 63.100 0.131 0.000 0.773 220 P CB -0.468 31.234 31.700 0.003 0.000 0.772 221 T N -5.517 109.112 114.554 0.125 0.000 3.044 221 T HA 0.344 4.694 4.350 -0.000 0.000 0.250 221 T C 1.515 176.248 174.700 0.056 0.000 1.081 221 T CA 0.453 62.613 62.100 0.101 0.000 1.040 221 T CB -0.706 68.181 68.868 0.033 0.000 0.962 221 T HN 0.197 nan 8.240 nan 0.000 0.506 222 G N 2.202 110.943 108.800 -0.098 0.000 2.198 222 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 222 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 222 G C 0.635 175.410 174.900 -0.209 0.000 1.025 222 G CA 0.691 45.510 45.100 -0.469 0.000 0.769 222 G HN 0.974 nan 8.290 nan 0.000 0.507 223 T N -2.304 112.184 114.554 -0.110 0.000 3.134 223 T HA 0.492 4.842 4.350 -0.000 0.000 0.260 223 T C 0.897 175.571 174.700 -0.044 0.000 1.027 223 T CA 0.902 62.962 62.100 -0.068 0.000 0.913 223 T CB 0.534 69.374 68.868 -0.047 0.000 1.046 223 T HN 1.207 nan 8.240 nan 0.000 0.553 224 T N -1.041 113.506 114.554 -0.013 0.000 2.942 224 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 224 T C -0.735 174.081 174.700 0.193 0.000 1.044 224 T CA -0.974 61.168 62.100 0.070 0.000 1.023 224 T CB 2.168 71.084 68.868 0.080 0.000 1.123 224 T HN 0.244 nan 8.240 nan 0.000 0.512 225 E N 0.584 120.929 120.200 0.242 0.000 2.242 225 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 225 E C -0.935 175.930 176.600 0.442 0.000 1.002 225 E CA -0.722 55.848 56.400 0.283 0.000 0.841 225 E CB 1.374 31.239 29.700 0.277 0.000 1.109 225 E HN 0.683 nan 8.360 nan 0.000 0.394 226 F N -1.078 119.009 119.950 0.228 0.000 2.900 226 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 226 F C -2.178 173.692 175.800 0.117 0.000 1.160 226 F CA -1.266 56.773 58.000 0.065 0.000 0.890 226 F CB 1.224 40.212 39.000 -0.021 0.000 1.334 226 F HN 0.543 nan 8.300 nan 0.000 0.459 227 W N 4.145 125.228 121.300 -0.363 0.000 2.802 227 W HA 0.387 5.047 4.660 -0.000 0.000 0.331 227 W C -0.544 175.844 176.519 -0.219 0.000 1.021 227 W CA -0.878 56.219 57.345 -0.413 0.000 1.259 227 W CB 2.131 30.998 29.460 -0.988 0.000 1.323 227 W HN 0.874 nan 8.180 nan 0.000 0.432 228 L N 5.246 126.316 121.223 -0.256 0.000 2.127 228 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 228 L C 0.855 177.499 176.870 -0.377 0.000 1.089 228 L CA 2.779 57.511 54.840 -0.180 0.000 0.757 228 L CB -0.578 41.439 42.059 -0.070 0.000 0.899 228 L HN 0.676 nan 8.230 nan 0.000 0.434 229 G N -1.716 106.725 108.800 -0.599 0.000 3.101 229 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.672 229 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.672 229 G C 0.042 174.643 174.900 -0.498 0.000 1.331 229 G CA -0.143 44.729 45.100 -0.380 0.000 0.925 229 G HN 0.055 nan 8.290 nan 0.000 0.596 230 N N 0.364 118.763 118.700 -0.501 0.000 2.223 230 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 230 N C 1.963 177.007 175.510 -0.776 0.000 1.016 230 N CA 1.514 54.057 53.050 -0.845 0.000 0.863 230 N CB 0.005 37.507 38.487 -1.643 0.000 0.983 230 N HN 0.748 nan 8.380 nan 0.000 0.429 231 E N 1.682 121.543 120.200 -0.565 0.000 2.017 231 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 231 E C 1.574 178.076 176.600 -0.164 0.000 0.997 231 E CA 1.510 57.793 56.400 -0.194 0.000 0.804 231 E CB -0.047 29.589 29.700 -0.106 0.000 0.757 231 E HN 0.291 nan 8.360 nan 0.000 0.448 232 K N -0.083 120.111 120.400 -0.343 0.000 2.057 232 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 232 K C 2.340 178.806 176.600 -0.223 0.000 1.049 232 K CA 1.570 57.615 56.287 -0.403 0.000 0.931 232 K CB -0.327 31.701 32.500 -0.788 0.000 0.714 232 K HN 0.206 nan 8.250 nan 0.000 0.440 233 I N 0.613 120.992 120.570 -0.318 0.000 2.264 233 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 233 I C 2.617 178.625 176.117 -0.182 0.000 1.111 233 I CA 1.395 62.489 61.300 -0.342 0.000 1.382 233 I CB -0.370 37.266 38.000 -0.607 0.000 1.060 233 I HN 0.256 nan 8.210 nan 0.000 0.418 234 H N 1.384 120.328 119.070 -0.209 0.000 2.326 234 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 234 H C 2.078 177.371 175.328 -0.057 0.000 1.081 234 H CA 1.722 57.712 56.048 -0.096 0.000 1.334 234 H CB -0.332 29.450 29.762 0.033 0.000 1.385 234 H HN 0.186 nan 8.280 nan 0.000 0.504 235 L N -0.241 120.821 121.223 -0.269 0.000 2.083 235 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 235 L C 2.499 179.284 176.870 -0.141 0.000 1.083 235 L CA 1.395 56.080 54.840 -0.259 0.000 0.752 235 L CB -0.372 41.675 42.059 -0.020 0.000 0.899 235 L HN 0.347 nan 8.230 nan 0.000 0.433 236 I N -0.591 119.924 120.570 -0.092 0.000 2.277 236 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 236 I C 2.753 178.682 176.117 -0.313 0.000 1.094 236 I CA 1.369 62.589 61.300 -0.134 0.000 1.393 236 I CB -0.342 37.585 38.000 -0.120 0.000 1.078 236 I HN 0.278 nan 8.210 nan 0.000 0.417 237 S N -0.146 115.367 115.700 -0.311 0.000 2.402 237 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 237 S C 1.627 176.200 174.600 -0.045 0.000 1.021 237 S CA 1.337 59.363 58.200 -0.290 0.000 0.974 237 S CB -0.966 62.054 63.200 -0.300 0.000 0.800 237 S HN 0.564 nan 8.310 nan 0.000 0.484 238 T N -0.275 114.229 114.554 -0.083 0.000 3.275 238 T HA 0.354 4.704 4.350 -0.000 0.000 0.265 238 T C 1.159 175.845 174.700 -0.024 0.000 0.978 238 T CA -0.267 61.815 62.100 -0.029 0.000 0.923 238 T CB 0.252 69.095 68.868 -0.042 0.000 1.126 238 T HN 0.672 nan 8.240 nan 0.000 0.538 239 Q N 1.223 121.050 119.800 0.044 0.000 2.123 239 Q HA 0.125 4.465 4.340 -0.000 0.000 0.196 239 Q C 1.054 177.086 176.000 0.053 0.000 0.958 239 Q CA 0.687 56.514 55.803 0.040 0.000 0.841 239 Q CB -0.007 28.770 28.738 0.065 0.000 0.915 239 Q HN 0.562 nan 8.270 nan 0.000 0.455 240 S N -0.857 114.894 115.700 0.086 0.000 2.874 240 S HA 0.747 5.217 4.470 -0.000 0.000 0.318 240 S C 0.724 175.349 174.600 0.042 0.000 1.109 240 S CA -0.492 57.736 58.200 0.047 0.000 0.878 240 S CB 0.938 64.156 63.200 0.031 0.000 1.307 240 S HN 0.255 nan 8.310 nan 0.000 0.592 241 A N -0.110 122.722 122.820 0.019 0.000 2.067 241 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 241 A C 0.881 178.468 177.584 0.005 0.000 1.156 241 A CA 0.132 52.178 52.037 0.015 0.000 0.683 241 A CB -1.051 17.954 19.000 0.008 0.000 0.808 241 A HN 0.715 nan 8.150 nan 0.000 0.455 242 I N 2.775 123.332 120.570 -0.021 0.000 2.752 242 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 242 I C -1.931 174.133 176.117 -0.090 0.000 1.180 242 I CA -1.137 60.118 61.300 -0.075 0.000 1.404 242 I CB 0.133 38.037 38.000 -0.161 0.000 1.389 242 I HN 0.196 nan 8.210 nan 0.000 0.549 243 P HA 0.107 nan 4.420 nan 0.000 0.275 243 P C -1.224 176.071 177.300 -0.008 0.000 1.227 243 P CA 0.096 63.202 63.100 0.011 0.000 0.781 243 P CB 0.614 32.308 31.700 -0.009 0.000 0.906 244 Y N 0.653 121.034 120.300 0.136 0.000 2.453 244 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 244 Y C 0.663 176.730 175.900 0.279 0.000 1.186 244 Y CA -0.437 57.793 58.100 0.217 0.000 1.200 244 Y CB 1.735 40.359 38.460 0.272 0.000 1.247 244 Y HN 0.438 nan 8.280 nan 0.000 0.482 245 A N 2.582 125.697 122.820 0.493 0.000 2.343 245 A HA 0.640 4.960 4.320 -0.000 0.000 0.316 245 A C -1.834 175.981 177.584 0.386 0.000 1.104 245 A CA -0.667 51.635 52.037 0.441 0.000 0.768 245 A CB 0.944 20.250 19.000 0.510 0.000 1.213 245 A HN 0.679 nan 8.150 nan 0.000 0.456 246 L N 2.045 123.433 121.223 0.275 0.000 2.289 246 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 246 L C 0.171 177.118 176.870 0.128 0.000 1.049 246 L CA -0.195 54.677 54.840 0.054 0.000 0.804 246 L CB 1.062 42.978 42.059 -0.237 0.000 1.195 246 L HN 0.742 nan 8.230 nan 0.000 0.428 247 R N 4.161 124.684 120.500 0.038 0.000 2.437 247 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 247 R C -1.878 174.257 176.300 -0.275 0.000 0.955 247 R CA -0.661 55.372 56.100 -0.112 0.000 0.851 247 R CB 1.599 31.707 30.300 -0.320 0.000 1.161 247 R HN 0.578 nan 8.270 nan 0.000 0.446 248 V N 4.394 124.133 119.914 -0.292 0.000 2.350 248 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 248 V C -0.284 175.506 176.094 -0.506 0.000 1.028 248 V CA -0.425 61.607 62.300 -0.446 0.000 0.860 248 V CB 1.299 32.751 31.823 -0.618 0.000 0.990 248 V HN 0.803 nan 8.190 nan 0.000 0.453 249 E N 5.275 125.185 120.200 -0.483 0.000 2.165 249 E HA 0.649 4.999 4.350 -0.000 0.000 0.266 249 E C -1.414 174.918 176.600 -0.447 0.000 0.889 249 E CA -0.528 55.594 56.400 -0.462 0.000 0.756 249 E CB 1.330 30.779 29.700 -0.417 0.000 1.131 249 E HN 0.596 nan 8.360 nan 0.000 0.411 250 L N 2.953 123.872 121.223 -0.505 0.000 2.319 250 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 250 L C -0.294 176.394 176.870 -0.303 0.000 1.011 250 L CA -0.852 53.743 54.840 -0.407 0.000 0.818 250 L CB 1.991 43.760 42.059 -0.483 0.000 1.316 250 L HN 0.559 nan 8.230 nan 0.000 0.432 251 E N 0.578 120.717 120.200 -0.101 0.000 2.275 251 E HA 0.210 4.560 4.350 -0.000 0.000 0.270 251 E C -1.540 175.137 176.600 0.129 0.000 0.882 251 E CA -0.692 55.713 56.400 0.007 0.000 0.758 251 E CB 2.001 31.641 29.700 -0.099 0.000 1.195 251 E HN 0.484 nan 8.360 nan 0.000 0.419 252 D N 2.104 122.693 120.400 0.316 0.000 2.369 252 D HA 0.021 4.661 4.640 -0.000 0.000 0.241 252 D C 0.142 176.489 176.300 0.077 0.000 1.271 252 D CA 0.098 54.281 54.000 0.305 0.000 0.942 252 D CB 0.497 41.444 40.800 0.245 0.000 1.129 252 D HN 0.557 nan 8.370 nan 0.000 0.476 253 W N 0.154 121.604 121.300 0.250 0.000 3.256 253 W HA 0.169 4.828 4.660 -0.000 0.000 0.269 253 W C 1.519 178.109 176.519 0.119 0.000 1.310 253 W CA -0.310 57.118 57.345 0.138 0.000 1.673 253 W CB 0.154 29.661 29.460 0.079 0.000 1.115 253 W HN 0.229 nan 8.180 nan 0.000 0.686 254 N N -0.425 118.437 118.700 0.270 0.000 2.204 254 N HA 0.100 4.840 4.740 -0.000 0.000 0.219 254 N C 1.272 176.852 175.510 0.117 0.000 1.151 254 N CA 0.807 53.961 53.050 0.173 0.000 0.867 254 N CB 0.885 39.452 38.487 0.133 0.000 1.043 254 N HN 0.157 nan 8.380 nan 0.000 0.516 255 G N 1.569 110.430 108.800 0.101 0.000 2.143 255 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 255 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 255 G C 0.103 175.059 174.900 0.092 0.000 0.981 255 G CA -0.158 44.983 45.100 0.068 0.000 0.665 255 G HN 0.275 nan 8.290 nan 0.000 0.528 256 R N 0.933 121.530 120.500 0.161 0.000 2.357 256 R HA 0.579 4.919 4.340 -0.000 0.000 0.296 256 R C 0.549 177.025 176.300 0.294 0.000 1.052 256 R CA 0.503 56.748 56.100 0.241 0.000 0.988 256 R CB 0.935 31.419 30.300 0.307 0.000 1.025 256 R HN 0.369 nan 8.270 nan 0.000 0.469 257 T N -1.253 113.375 114.554 0.124 0.000 2.908 257 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 257 T C -0.271 174.254 174.700 -0.292 0.000 1.034 257 T CA -0.858 61.178 62.100 -0.107 0.000 1.010 257 T CB 1.844 70.637 68.868 -0.125 0.000 1.068 257 T HN 0.594 nan 8.240 nan 0.000 0.481 258 S N 0.486 115.788 115.700 -0.663 0.000 2.638 258 S HA 0.907 5.377 4.470 -0.000 0.000 0.274 258 S C -0.618 173.609 174.600 -0.622 0.000 1.157 258 S CA -0.724 57.029 58.200 -0.745 0.000 0.826 258 S CB 1.599 63.875 63.200 -1.539 0.000 1.139 258 S HN 1.408 nan 8.310 nan 0.000 0.474 259 T N -2.226 112.056 114.554 -0.453 0.000 2.883 259 T HA 0.899 5.249 4.350 -0.000 0.000 0.296 259 T C -0.854 173.704 174.700 -0.237 0.000 1.117 259 T CA -0.719 61.159 62.100 -0.371 0.000 1.006 259 T CB 1.405 70.107 68.868 -0.276 0.000 1.191 259 T HN 1.873 nan 8.240 nan 0.000 0.508 260 A N 1.405 124.113 122.820 -0.186 0.000 2.429 260 A HA 0.670 4.990 4.320 -0.000 0.000 0.289 260 A C -1.569 176.000 177.584 -0.025 0.000 1.043 260 A CA -0.808 51.269 52.037 0.066 0.000 0.722 260 A CB 1.148 20.305 19.000 0.262 0.000 1.243 260 A HN 0.775 nan 8.150 nan 0.000 0.415 261 D N 1.036 121.305 120.400 -0.218 0.000 2.248 261 D HA 0.568 5.208 4.640 -0.000 0.000 0.246 261 D C -1.329 174.767 176.300 -0.339 0.000 1.027 261 D CA 0.434 54.349 54.000 -0.142 0.000 0.853 261 D CB 1.451 42.190 40.800 -0.101 0.000 1.243 261 D HN 0.422 nan 8.370 nan 0.000 0.462 262 Y N 0.170 120.474 120.300 0.006 0.000 2.376 262 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 262 Y C 0.310 176.210 175.900 0.000 0.000 0.965 262 Y CA -1.029 57.058 58.100 -0.022 0.000 1.078 262 Y CB 1.930 40.313 38.460 -0.127 0.000 1.193 262 Y HN 0.367 nan 8.280 nan 0.000 0.452 263 A N 2.972 125.718 122.820 -0.123 0.000 2.306 263 A HA 0.669 4.989 4.320 -0.000 0.000 0.314 263 A C -0.077 177.323 177.584 -0.307 0.000 1.164 263 A CA -0.682 51.075 52.037 -0.467 0.000 0.822 263 A CB 0.250 18.456 19.000 -1.324 0.000 1.130 263 A HN 0.946 nan 8.150 nan 0.000 0.496 264 M N 0.627 120.085 119.600 -0.236 0.000 2.353 264 M HA -0.161 4.319 4.480 -0.000 0.000 0.202 264 M C -0.378 176.001 176.300 0.131 0.000 0.434 264 M CA 0.504 55.769 55.300 -0.059 0.000 0.477 264 M CB -1.879 30.639 32.600 -0.135 0.000 1.592 264 M HN 0.769 nan 8.290 nan 0.000 0.895 265 F N 1.310 121.332 119.950 0.120 0.000 2.484 265 F HA 0.563 5.090 4.527 -0.000 0.000 0.360 265 F C 0.385 176.244 175.800 0.098 0.000 1.101 265 F CA 0.309 58.398 58.000 0.149 0.000 1.251 265 F CB 0.496 39.609 39.000 0.189 0.000 1.132 265 F HN 0.162 nan 8.300 nan 0.000 0.570 266 K N 4.440 124.289 120.400 -0.918 0.000 2.542 266 K HA 0.579 4.899 4.320 -0.000 0.000 0.259 266 K C -1.934 174.212 176.600 -0.758 0.000 0.932 266 K CA -0.950 54.878 56.287 -0.764 0.000 0.820 266 K CB 2.578 34.910 32.500 -0.278 0.000 1.345 266 K HN 0.462 nan 8.250 nan 0.000 0.432 267 V N 2.335 121.950 119.914 -0.498 0.000 2.378 267 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 267 V C 0.618 176.747 176.094 0.058 0.000 1.016 267 V CA -0.696 61.501 62.300 -0.171 0.000 0.840 267 V CB 1.364 33.149 31.823 -0.064 0.000 0.994 267 V HN 0.950 nan 8.190 nan 0.000 0.431 268 G N 6.339 115.154 108.800 0.025 0.000 2.683 268 G HA2 0.387 4.347 3.960 -0.000 0.000 0.260 268 G HA3 0.387 4.347 3.960 -0.000 0.000 0.260 268 G C -2.383 172.298 174.900 -0.365 0.000 1.238 268 G CA -0.813 44.256 45.100 -0.052 0.000 0.934 268 G HN 0.551 nan 8.290 nan 0.000 0.534 269 P HA 0.087 nan 4.420 nan 0.000 0.274 269 P C 0.421 177.340 177.300 -0.635 0.000 1.246 269 P CA -0.198 62.478 63.100 -0.707 0.000 0.795 269 P CB 1.427 32.948 31.700 -0.298 0.000 1.006 270 E N 1.253 121.038 120.200 -0.692 0.000 2.209 270 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 270 E C 1.820 178.193 176.600 -0.378 0.000 0.993 270 E CA 1.227 57.087 56.400 -0.900 0.000 0.819 270 E CB -0.376 29.121 29.700 -0.337 0.000 0.745 270 E HN 0.492 nan 8.360 nan 0.000 0.477 271 A N 0.860 123.539 122.820 -0.235 0.000 2.019 271 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 271 A C 1.721 179.230 177.584 -0.124 0.000 1.164 271 A CA 1.673 53.631 52.037 -0.132 0.000 0.644 271 A CB -0.121 18.826 19.000 -0.089 0.000 0.805 271 A HN 0.214 nan 8.150 nan 0.000 0.449 272 D N -0.956 119.349 120.400 -0.157 0.000 2.388 272 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 272 D C -0.094 176.180 176.300 -0.043 0.000 1.133 272 D CA -0.058 53.889 54.000 -0.088 0.000 0.831 272 D CB -0.144 40.612 40.800 -0.074 0.000 0.962 272 D HN 0.049 nan 8.370 nan 0.000 0.502 273 K N 0.494 120.850 120.400 -0.073 0.000 3.035 273 K HA -0.262 4.058 4.320 -0.000 0.000 0.262 273 K C -0.519 176.263 176.600 0.303 0.000 1.024 273 K CA 0.425 56.815 56.287 0.173 0.000 0.748 273 K CB -2.462 30.151 32.500 0.189 0.000 1.247 273 K HN 0.463 nan 8.250 nan 0.000 0.482 274 Y N -1.707 118.713 120.300 0.201 0.000 3.305 274 Y HA -0.313 4.237 4.550 -0.000 0.000 0.212 274 Y C 1.047 177.134 175.900 0.313 0.000 1.248 274 Y CA 1.270 59.456 58.100 0.143 0.000 1.359 274 Y CB -1.996 36.487 38.460 0.038 0.000 1.407 274 Y HN 0.420 nan 8.280 nan 0.000 0.572 275 R N 1.101 121.770 120.500 0.281 0.000 2.583 275 R HA 0.239 4.579 4.340 -0.000 0.000 0.274 275 R C -0.029 176.305 176.300 0.058 0.000 0.998 275 R CA -0.346 55.884 56.100 0.217 0.000 1.081 275 R CB 0.325 30.674 30.300 0.081 0.000 0.940 275 R HN 0.353 nan 8.270 nan 0.000 0.413 276 L N 4.133 125.259 121.223 -0.162 0.000 2.289 276 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 276 L C -1.119 175.556 176.870 -0.324 0.000 1.049 276 L CA 0.306 54.829 54.840 -0.529 0.000 0.804 276 L CB 1.896 43.157 42.059 -1.331 0.000 1.195 276 L HN 0.870 nan 8.230 nan 0.000 0.428 277 T N 2.632 117.026 114.554 -0.267 0.000 2.916 277 T HA 0.704 5.054 4.350 -0.000 0.000 0.305 277 T C -1.071 173.600 174.700 -0.050 0.000 1.119 277 T CA -0.537 61.445 62.100 -0.197 0.000 1.008 277 T CB 1.306 70.077 68.868 -0.160 0.000 1.129 277 T HN 0.663 nan 8.240 nan 0.000 0.480 278 Y N -0.911 119.373 120.300 -0.028 0.000 2.609 278 Y HA 0.839 5.389 4.550 -0.000 0.000 0.336 278 Y C 0.724 176.660 175.900 0.061 0.000 1.129 278 Y CA -1.331 56.803 58.100 0.057 0.000 1.040 278 Y CB 0.856 39.446 38.460 0.217 0.000 1.310 278 Y HN 0.713 nan 8.280 nan 0.000 0.460 279 A N 1.455 124.360 122.820 0.142 0.000 1.855 279 A HA 0.310 4.630 4.320 -0.000 0.000 0.213 279 A C -0.237 177.552 177.584 0.343 0.000 1.195 279 A CA 1.963 54.069 52.037 0.114 0.000 0.610 279 A CB -0.571 18.450 19.000 0.035 0.000 0.837 279 A HN 1.099 nan 8.150 nan 0.000 0.444 280 Y N -5.348 115.213 120.300 0.435 0.000 2.677 280 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 280 Y C -0.869 175.309 175.900 0.463 0.000 1.196 280 Y CA -2.522 55.861 58.100 0.472 0.000 1.059 280 Y CB 0.161 38.767 38.460 0.243 0.000 1.315 280 Y HN 0.120 nan 8.280 nan 0.000 0.455 281 F N 2.875 123.085 119.950 0.433 0.000 2.502 281 F HA 0.566 5.093 4.527 -0.000 0.000 0.371 281 F C 0.750 176.652 175.800 0.170 0.000 1.083 281 F CA -0.278 57.697 58.000 -0.043 0.000 1.174 281 F CB 1.033 40.018 39.000 -0.026 0.000 1.096 281 F HN 0.783 nan 8.300 nan 0.000 0.545 282 A N 4.882 127.451 122.820 -0.419 0.000 2.302 282 A HA 0.559 4.878 4.320 -0.000 0.000 0.219 282 A C 1.030 178.319 177.584 -0.491 0.000 1.243 282 A CA 0.541 52.484 52.037 -0.157 0.000 0.856 282 A CB -1.307 17.734 19.000 0.069 0.000 0.893 282 A HN 1.676 nan 8.150 nan 0.000 0.491 283 G N -2.652 105.315 108.800 -1.387 0.000 2.479 283 G HA2 0.542 4.501 3.960 -0.000 0.000 0.686 283 G HA3 0.542 4.501 3.960 -0.000 0.000 0.686 283 G C 0.114 174.580 174.900 -0.724 0.000 1.295 283 G CA -0.256 44.277 45.100 -0.944 0.000 0.922 283 G HN 2.359 nan 8.290 nan 0.000 0.582 284 G N -0.693 108.047 108.800 -0.100 0.000 2.435 284 G HA2 0.525 4.485 3.960 -0.000 0.000 0.603 284 G HA3 0.525 4.485 3.960 -0.000 0.000 0.603 284 G C 0.096 175.128 174.900 0.221 0.000 1.496 284 G CA 0.575 45.704 45.100 0.048 0.000 0.896 284 G HN 1.961 nan 8.290 nan 0.000 0.657 285 D N -0.016 120.437 120.400 0.089 0.000 2.363 285 D HA 0.224 4.864 4.640 -0.000 0.000 0.226 285 D C 1.983 178.336 176.300 0.088 0.000 1.020 285 D CA 1.277 55.351 54.000 0.123 0.000 0.892 285 D CB 0.022 40.880 40.800 0.096 0.000 0.900 285 D HN 0.931 nan 8.370 nan 0.000 0.531 286 A N 0.223 123.024 122.820 -0.031 0.000 2.123 286 A HA 0.492 4.811 4.320 -0.000 0.000 0.214 286 A C 1.406 179.201 177.584 0.352 0.000 1.152 286 A CA 0.657 52.646 52.037 -0.079 0.000 0.728 286 A CB -0.655 18.141 19.000 -0.339 0.000 0.814 286 A HN 0.618 nan 8.150 nan 0.000 0.464 287 G N -0.684 108.286 108.800 0.283 0.000 2.781 287 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.683 287 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.683 287 G C -0.674 174.144 174.900 -0.138 0.000 1.390 287 G CA -0.063 45.066 45.100 0.048 0.000 0.850 287 G HN 0.318 nan 8.290 nan 0.000 0.557 288 D N 0.995 120.993 120.400 -0.669 0.000 2.563 288 D HA 0.553 5.193 4.640 -0.000 0.000 0.222 288 D C 1.485 177.642 176.300 -0.239 0.000 1.145 288 D CA 0.703 54.321 54.000 -0.637 0.000 1.001 288 D CB 0.287 40.550 40.800 -0.896 0.000 1.049 288 D HN 0.868 nan 8.370 nan 0.000 0.515 289 A N 2.791 125.338 122.820 -0.454 0.000 2.015 289 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 289 A C 1.590 179.094 177.584 -0.134 0.000 1.163 289 A CA 0.610 52.199 52.037 -0.746 0.000 0.646 289 A CB -0.507 17.241 19.000 -2.086 0.000 0.806 289 A HN 0.463 nan 8.150 nan 0.000 0.448 290 F N 0.287 120.247 119.950 0.018 0.000 2.451 290 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 290 F C 1.784 177.769 175.800 0.309 0.000 1.101 290 F CA 0.951 59.120 58.000 0.282 0.000 1.436 290 F CB -0.677 38.398 39.000 0.124 0.000 1.074 290 F HN 0.329 nan 8.300 nan 0.000 0.553 291 D N -0.492 120.148 120.400 0.400 0.000 2.347 291 D HA 0.216 4.856 4.640 -0.000 0.000 0.215 291 D C 0.962 177.338 176.300 0.128 0.000 0.976 291 D CA 1.160 55.321 54.000 0.268 0.000 0.884 291 D CB 0.146 41.051 40.800 0.176 0.000 0.915 291 D HN 0.276 nan 8.370 nan 0.000 0.526 292 G N -0.906 107.957 108.800 0.105 0.000 2.629 292 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 292 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 292 G C -1.197 173.712 174.900 0.015 0.000 1.232 292 G CA -0.539 44.580 45.100 0.032 0.000 0.803 292 G HN 0.151 nan 8.290 nan 0.000 0.638 293 F N 0.975 120.761 119.950 -0.274 0.000 2.569 293 F HA 0.609 5.136 4.527 -0.000 0.000 0.312 293 F C -0.543 174.931 175.800 -0.544 0.000 1.109 293 F CA -1.151 56.556 58.000 -0.487 0.000 0.919 293 F CB 2.335 40.875 39.000 -0.766 0.000 1.211 293 F HN 0.423 nan 8.300 nan 0.000 0.446 294 D N 5.470 125.217 120.400 -1.087 0.000 2.522 294 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 294 D C 0.944 176.877 176.300 -0.612 0.000 1.149 294 D CA 0.156 53.768 54.000 -0.647 0.000 0.981 294 D CB 0.050 40.571 40.800 -0.466 0.000 1.041 294 D HN 0.433 nan 8.370 nan 0.000 0.518 295 F N 1.055 120.969 119.950 -0.060 0.000 2.250 295 F HA -0.017 4.510 4.527 -0.000 0.000 0.301 295 F C 2.432 178.253 175.800 0.035 0.000 1.077 295 F CA 1.130 59.198 58.000 0.113 0.000 1.348 295 F CB -0.137 38.965 39.000 0.170 0.000 1.040 295 F HN 0.554 nan 8.300 nan 0.000 0.509 296 G N -0.744 108.140 108.800 0.140 0.000 2.213 296 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 296 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 296 G C 0.978 175.947 174.900 0.116 0.000 0.991 296 G CA 0.397 45.548 45.100 0.086 0.000 0.629 296 G HN 0.309 nan 8.290 nan 0.000 0.517 297 D N 0.642 121.145 120.400 0.173 0.000 2.178 297 D HA 0.056 4.696 4.640 -0.000 0.000 0.201 297 D C 0.702 177.078 176.300 0.126 0.000 0.980 297 D CA 1.519 55.602 54.000 0.139 0.000 0.842 297 D CB 0.301 41.183 40.800 0.137 0.000 0.948 297 D HN 0.586 nan 8.370 nan 0.000 0.472 298 D N -1.894 118.596 120.400 0.149 0.000 2.756 298 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 298 D C -2.210 174.155 176.300 0.108 0.000 1.186 298 D CA -1.841 52.249 54.000 0.150 0.000 0.845 298 D CB 2.911 43.855 40.800 0.240 0.000 1.610 298 D HN -0.330 nan 8.370 nan 0.000 0.465 299 P HA -0.020 nan 4.420 nan 0.000 0.218 299 P C 0.762 178.032 177.300 -0.049 0.000 1.149 299 P CA 0.875 63.978 63.100 0.004 0.000 0.817 299 P CB 0.331 32.031 31.700 -0.001 0.000 0.785 300 S N -1.011 114.653 115.700 -0.061 0.000 2.575 300 S HA -0.005 4.465 4.470 -0.000 0.000 0.215 300 S C 1.132 175.512 174.600 -0.366 0.000 0.966 300 S CA 0.104 58.105 58.200 -0.333 0.000 0.911 300 S CB -0.708 62.105 63.200 -0.644 0.000 0.780 300 S HN 0.157 nan 8.310 nan 0.000 0.514 301 D N 2.817 123.219 120.400 0.004 0.000 2.192 301 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 301 D C 1.847 178.172 176.300 0.041 0.000 1.007 301 D CA 1.473 55.571 54.000 0.163 0.000 0.859 301 D CB -0.214 40.701 40.800 0.192 0.000 0.936 301 D HN 0.327 nan 8.370 nan 0.000 0.447 302 K N -0.061 120.297 120.400 -0.069 0.000 2.074 302 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 302 K C 2.066 178.639 176.600 -0.045 0.000 1.048 302 K CA 1.049 57.285 56.287 -0.084 0.000 0.926 302 K CB -0.697 31.735 32.500 -0.113 0.000 0.713 302 K HN 0.160 nan 8.250 nan 0.000 0.444 303 F N -0.225 119.559 119.950 -0.278 0.000 2.186 303 F HA -0.013 4.513 4.527 -0.000 0.000 0.299 303 F C 1.199 176.889 175.800 -0.183 0.000 1.090 303 F CA 1.080 58.905 58.000 -0.292 0.000 1.307 303 F CB -0.064 38.666 39.000 -0.450 0.000 1.019 303 F HN -0.009 nan 8.300 nan 0.000 0.489 304 F N 0.093 120.031 119.950 -0.021 0.000 2.710 304 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 304 F C 2.344 178.055 175.800 -0.148 0.000 1.137 304 F CA 1.036 58.964 58.000 -0.120 0.000 1.444 304 F CB -1.459 37.550 39.000 0.014 0.000 1.111 304 F HN 0.082 nan 8.300 nan 0.000 0.580 305 T N -3.501 111.079 114.554 0.044 0.000 3.085 305 T HA 0.175 4.525 4.350 -0.000 0.000 0.264 305 T C 0.659 175.231 174.700 -0.213 0.000 1.019 305 T CA -0.020 62.075 62.100 -0.008 0.000 0.910 305 T CB -0.654 68.341 68.868 0.211 0.000 1.059 305 T HN 0.066 nan 8.240 nan 0.000 0.542 306 S N 0.806 116.375 115.700 -0.219 0.000 2.580 306 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 306 S C 0.392 174.799 174.600 -0.322 0.000 1.329 306 S CA -0.677 57.420 58.200 -0.172 0.000 1.036 306 S CB 0.555 63.697 63.200 -0.095 0.000 0.919 306 S HN 0.389 nan 8.310 nan 0.000 0.515 307 H N 0.185 119.315 119.070 0.100 0.000 2.729 307 H HA 0.262 4.818 4.556 -0.000 0.000 0.263 307 H C 0.310 175.536 175.328 -0.169 0.000 0.961 307 H CA -0.164 55.857 56.048 -0.045 0.000 1.217 307 H CB -0.168 29.478 29.762 -0.193 0.000 1.447 307 H HN 0.568 nan 8.280 nan 0.000 0.496 308 N N 1.122 119.815 118.700 -0.012 0.000 2.411 308 N HA -0.022 4.718 4.740 -0.000 0.000 0.261 308 N C 1.148 176.545 175.510 -0.188 0.000 1.248 308 N CA 1.418 54.331 53.050 -0.228 0.000 0.885 308 N CB 0.290 38.467 38.487 -0.517 0.000 1.062 308 N HN 0.612 nan 8.380 nan 0.000 0.471 309 G N 2.581 111.265 108.800 -0.195 0.000 2.143 309 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 309 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 309 G C 0.000 174.875 174.900 -0.042 0.000 0.991 309 G CA 0.093 45.124 45.100 -0.114 0.000 0.689 309 G HN 0.497 nan 8.290 nan 0.000 0.522 310 M N 0.395 119.987 119.600 -0.013 0.000 2.318 310 M HA 0.387 4.867 4.480 -0.000 0.000 0.347 310 M C 0.827 177.269 176.300 0.237 0.000 1.175 310 M CA -0.366 54.992 55.300 0.096 0.000 1.075 310 M CB 1.211 33.898 32.600 0.146 0.000 1.614 310 M HN 0.334 nan 8.290 nan 0.000 0.456 311 Q N 0.621 120.566 119.800 0.241 0.000 2.318 311 Q HA 0.404 4.744 4.340 -0.000 0.000 0.222 311 Q C -0.893 175.362 176.000 0.426 0.000 1.003 311 Q CA -0.433 55.578 55.803 0.348 0.000 0.936 311 Q CB 1.019 29.889 28.738 0.220 0.000 1.204 311 Q HN 0.485 nan 8.270 nan 0.000 0.524 312 F N 0.308 120.439 119.950 0.301 0.000 2.389 312 F HA 0.226 4.753 4.527 -0.000 0.000 0.337 312 F C -0.333 175.601 175.800 0.224 0.000 1.112 312 F CA 0.283 58.316 58.000 0.055 0.000 1.192 312 F CB 1.064 40.032 39.000 -0.054 0.000 1.185 312 F HN 0.291 nan 8.300 nan 0.000 0.552 313 S N 1.689 117.202 115.700 -0.312 0.000 2.540 313 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 313 S C -0.699 173.807 174.600 -0.157 0.000 1.123 313 S CA -0.808 57.358 58.200 -0.057 0.000 0.907 313 S CB 1.859 65.017 63.200 -0.070 0.000 1.081 313 S HN 0.771 nan 8.310 nan 0.000 0.476 314 T N -0.981 113.617 114.554 0.074 0.000 2.864 314 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 314 T C 1.199 175.917 174.700 0.031 0.000 1.082 314 T CA -1.079 61.051 62.100 0.051 0.000 1.009 314 T CB 0.835 69.811 68.868 0.181 0.000 1.234 314 T HN 0.822 nan 8.240 nan 0.000 0.526 315 W N 1.544 122.902 121.300 0.095 0.000 2.363 315 W HA -0.067 4.593 4.660 -0.000 0.000 0.296 315 W C 0.509 177.060 176.519 0.053 0.000 1.212 315 W CA 1.670 59.050 57.345 0.060 0.000 1.260 315 W CB -0.847 28.646 29.460 0.055 0.000 1.131 315 W HN 0.784 nan 8.180 nan 0.000 0.530 316 D N -0.256 119.638 120.400 -0.843 0.000 2.336 316 D HA -0.026 4.614 4.640 -0.000 0.000 0.228 316 D C -0.123 175.942 176.300 -0.393 0.000 1.120 316 D CA 0.034 53.555 54.000 -0.799 0.000 0.839 316 D CB -0.767 39.097 40.800 -1.560 0.000 0.932 316 D HN 0.068 nan 8.370 nan 0.000 0.509 317 N N 1.234 119.784 118.700 -0.250 0.000 2.976 317 N HA -0.022 4.718 4.740 -0.000 0.000 0.220 317 N C -1.833 173.591 175.510 -0.143 0.000 1.428 317 N CA -0.241 52.648 53.050 -0.269 0.000 0.748 317 N CB 0.915 39.125 38.487 -0.463 0.000 1.484 317 N HN -0.003 nan 8.380 nan 0.000 0.578 318 D N 1.623 121.964 120.400 -0.099 0.000 2.336 318 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 318 D C -0.217 176.052 176.300 -0.053 0.000 1.213 318 D CA 0.137 54.112 54.000 -0.042 0.000 0.870 318 D CB 0.519 41.308 40.800 -0.019 0.000 1.076 318 D HN 0.320 nan 8.370 nan 0.000 0.483 319 N N 3.199 121.887 118.700 -0.019 0.000 2.291 319 N HA 0.041 4.781 4.740 -0.000 0.000 0.244 319 N C -0.464 175.069 175.510 0.037 0.000 1.216 319 N CA -0.357 52.692 53.050 -0.001 0.000 0.879 319 N CB 0.705 39.205 38.487 0.022 0.000 1.167 319 N HN 0.544 nan 8.380 nan 0.000 0.515 320 D N -0.279 120.149 120.400 0.046 0.000 2.423 320 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 320 D C 0.633 176.979 176.300 0.077 0.000 1.174 320 D CA -0.205 53.840 54.000 0.075 0.000 1.008 320 D CB 0.999 41.861 40.800 0.104 0.000 1.101 320 D HN -0.334 nan 8.370 nan 0.000 0.516 321 K N -0.063 120.389 120.400 0.087 0.000 2.708 321 K HA 0.186 4.506 4.320 -0.000 0.000 0.219 321 K C -0.761 175.923 176.600 0.141 0.000 1.068 321 K CA -0.403 55.935 56.287 0.085 0.000 1.212 321 K CB -0.876 31.658 32.500 0.056 0.000 0.978 321 K HN 0.395 nan 8.250 nan 0.000 0.475 322 F N 0.576 120.492 119.950 -0.056 0.000 2.532 322 F HA 0.240 4.767 4.527 -0.000 0.000 0.321 322 F C 1.025 176.790 175.800 -0.058 0.000 1.089 322 F CA -1.380 56.571 58.000 -0.083 0.000 0.926 322 F CB 1.705 40.649 39.000 -0.092 0.000 1.168 322 F HN -0.111 nan 8.300 nan 0.000 0.459 323 E N 2.764 122.669 120.200 -0.492 0.000 2.097 323 E HA 0.009 4.358 4.350 -0.000 0.000 0.196 323 E C 1.407 177.547 176.600 -0.768 0.000 1.000 323 E CA 1.683 57.761 56.400 -0.537 0.000 0.804 323 E CB -0.416 29.029 29.700 -0.425 0.000 0.740 323 E HN 0.779 nan 8.360 nan 0.000 0.454 324 G N -0.372 107.410 108.800 -1.696 0.000 2.714 324 G HA2 0.149 4.109 3.960 -0.000 0.000 0.197 324 G HA3 0.149 4.109 3.960 -0.000 0.000 0.197 324 G C -0.344 174.331 174.900 -0.375 0.000 1.449 324 G CA -0.417 44.092 45.100 -0.985 0.000 1.065 324 G HN 0.072 nan 8.290 nan 0.000 0.575 325 N N -0.898 117.816 118.700 0.023 0.000 2.623 325 N HA 0.189 4.929 4.740 -0.000 0.000 0.256 325 N C 0.952 176.584 175.510 0.202 0.000 1.045 325 N CA -0.577 52.559 53.050 0.144 0.000 0.863 325 N CB 0.966 39.505 38.487 0.086 0.000 1.182 325 N HN 0.265 nan 8.380 nan 0.000 0.523 326 c N 1.534 120.273 118.600 0.231 0.000 2.413 326 c HA -0.126 4.444 4.570 -0.000 0.000 0.276 326 c C 2.617 176.701 174.090 -0.011 0.000 1.248 326 c CA 1.368 57.709 56.329 0.021 0.000 1.742 326 c CB -1.142 41.342 42.510 -0.045 0.000 2.017 326 c HN 0.817 nan 8.230 nan 0.000 0.481 327 A N 0.235 123.078 122.820 0.038 0.000 1.877 327 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 327 A C 2.114 179.770 177.584 0.120 0.000 1.186 327 A CA 2.012 54.084 52.037 0.058 0.000 0.620 327 A CB -0.703 18.326 19.000 0.048 0.000 0.822 327 A HN 0.715 nan 8.150 nan 0.000 0.443 328 E N -0.023 120.266 120.200 0.148 0.000 2.106 328 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 328 E C 2.245 178.866 176.600 0.035 0.000 0.984 328 E CA 1.343 57.839 56.400 0.160 0.000 0.806 328 E CB -0.189 29.619 29.700 0.180 0.000 0.750 328 E HN 0.882 nan 8.360 nan 0.000 0.458 329 Q N -0.102 119.664 119.800 -0.056 0.000 2.123 329 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 329 Q C 1.171 176.975 176.000 -0.328 0.000 0.966 329 Q CA 1.541 57.177 55.803 -0.279 0.000 0.845 329 Q CB -0.016 28.393 28.738 -0.548 0.000 0.907 329 Q HN 0.131 nan 8.270 nan 0.000 0.439 330 D N 0.864 121.155 120.400 -0.182 0.000 2.213 330 D HA 0.104 4.744 4.640 -0.000 0.000 0.205 330 D C 0.436 176.777 176.300 0.069 0.000 0.961 330 D CA 1.448 55.431 54.000 -0.030 0.000 0.853 330 D CB 0.128 40.953 40.800 0.042 0.000 0.967 330 D HN 0.522 nan 8.370 nan 0.000 0.496 331 G N 0.448 109.295 108.800 0.079 0.000 2.545 331 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.279 331 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.279 331 G C 0.071 175.079 174.900 0.180 0.000 1.131 331 G CA 0.409 45.578 45.100 0.116 0.000 1.100 331 G HN 0.641 nan 8.290 nan 0.000 0.525 332 S N -1.398 114.437 115.700 0.225 0.000 2.683 332 S HA 0.904 5.374 4.470 -0.000 0.000 0.269 332 S C -0.152 174.530 174.600 0.138 0.000 1.165 332 S CA 0.083 58.450 58.200 0.279 0.000 0.840 332 S CB 1.451 64.823 63.200 0.286 0.000 1.169 332 S HN 1.969 nan 8.310 nan 0.000 0.490 333 G N -0.047 108.674 108.800 -0.132 0.000 2.590 333 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 333 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 333 G C -1.463 172.959 174.900 -0.796 0.000 1.347 333 G CA -0.644 43.915 45.100 -0.901 0.000 0.963 333 G HN 0.730 nan 8.290 nan 0.000 0.494 334 W N 2.659 123.088 121.300 -1.452 0.000 2.926 334 W HA 0.326 4.986 4.660 -0.000 0.000 0.361 334 W C -1.307 174.595 176.519 -1.029 0.000 1.195 334 W CA -1.224 55.481 57.345 -1.067 0.000 1.177 334 W CB 1.256 30.620 29.460 -0.160 0.000 1.453 334 W HN 0.441 nan 8.180 nan 0.000 0.571 335 W N 5.031 125.857 121.300 -0.790 0.000 1.864 335 W HA 0.214 4.874 4.660 -0.000 0.000 0.425 335 W C 0.008 176.535 176.519 0.013 0.000 0.791 335 W CA -0.230 56.900 57.345 -0.358 0.000 1.650 335 W CB -0.194 29.035 29.460 -0.385 0.000 1.791 335 W HN -0.118 nan 8.180 nan 0.000 0.266 336 M N 1.464 121.186 119.600 0.204 0.000 2.242 336 M HA 0.042 4.522 4.480 -0.000 0.000 0.344 336 M C 0.828 177.233 176.300 0.176 0.000 1.140 336 M CA 0.405 55.868 55.300 0.273 0.000 1.160 336 M CB 0.780 33.453 32.600 0.123 0.000 1.491 336 M HN 0.234 nan 8.290 nan 0.000 0.459 337 N N 1.910 120.675 118.700 0.108 0.000 2.123 337 N HA 0.198 4.938 4.740 -0.000 0.000 0.202 337 N C -0.435 175.065 175.510 -0.016 0.000 1.383 337 N CA -0.070 52.981 53.050 0.002 0.000 0.990 337 N CB 0.552 38.973 38.487 -0.111 0.000 1.258 337 N HN 0.561 nan 8.380 nan 0.000 0.335 338 K N 0.595 120.960 120.400 -0.058 0.000 3.141 338 K HA 0.364 4.684 4.320 -0.000 0.000 0.248 338 K C -0.590 175.811 176.600 -0.332 0.000 1.282 338 K CA -0.208 55.970 56.287 -0.182 0.000 1.251 338 K CB -0.686 31.664 32.500 -0.250 0.000 1.533 338 K HN 0.559 nan 8.250 nan 0.000 0.409 339 c N -1.051 117.375 118.600 -0.290 0.000 3.148 339 c HA -0.223 4.347 4.570 -0.000 0.000 0.176 339 c C -0.790 173.202 174.090 -0.162 0.000 1.308 339 c CA 0.530 56.621 56.329 -0.396 0.000 1.247 339 c CB -1.543 40.505 42.510 -0.770 0.000 3.219 339 c HN 0.950 nan 8.230 nan 0.000 0.955 340 H N -1.134 117.990 119.070 0.090 0.000 3.043 340 H HA 0.681 5.236 4.556 -0.000 0.000 0.317 340 H C -0.376 175.177 175.328 0.374 0.000 1.321 340 H CA 0.087 56.317 56.048 0.304 0.000 1.243 340 H CB 0.699 30.673 29.762 0.353 0.000 1.924 340 H HN 1.171 nan 8.280 nan 0.000 0.527 341 A N 1.128 124.363 122.820 0.691 0.000 2.127 341 A HA 0.634 4.954 4.320 -0.000 0.000 0.204 341 A C 0.928 178.624 177.584 0.186 0.000 1.243 341 A CA 0.609 52.896 52.037 0.418 0.000 0.887 341 A CB 0.066 19.184 19.000 0.197 0.000 0.933 341 A HN 1.126 nan 8.150 nan 0.000 0.479 342 G N -0.802 108.218 108.800 0.367 0.000 2.687 342 G HA2 0.535 4.495 3.960 -0.000 0.000 0.301 342 G HA3 0.535 4.495 3.960 -0.000 0.000 0.301 342 G C -1.344 173.739 174.900 0.305 0.000 1.416 342 G CA -0.164 44.993 45.100 0.096 0.000 1.005 342 G HN 0.334 nan 8.290 nan 0.000 0.509 343 H N 3.772 122.736 119.070 -0.175 0.000 3.221 343 H HA 0.150 4.706 4.556 -0.000 0.000 0.324 343 H C -0.269 174.562 175.328 -0.829 0.000 1.212 343 H CA -0.573 54.883 56.048 -0.987 0.000 1.624 343 H CB 1.141 30.322 29.762 -0.969 0.000 1.899 343 H HN 0.365 nan 8.280 nan 0.000 0.538 344 L N 2.870 123.392 121.223 -1.170 0.000 2.591 344 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 344 L C 0.739 177.171 176.870 -0.731 0.000 1.133 344 L CA 0.184 54.637 54.840 -0.645 0.000 0.880 344 L CB -0.089 41.849 42.059 -0.202 0.000 1.033 344 L HN 0.404 nan 8.230 nan 0.000 0.450 345 N N 0.361 118.399 118.700 -1.104 0.000 2.214 345 N HA 0.112 4.852 4.740 -0.000 0.000 0.214 345 N C 0.931 176.015 175.510 -0.711 0.000 1.132 345 N CA 0.081 52.713 53.050 -0.697 0.000 0.856 345 N CB 0.597 38.990 38.487 -0.157 0.000 1.020 345 N HN 0.179 nan 8.380 nan 0.000 0.509 346 G N -0.224 107.957 108.800 -1.032 0.000 2.529 346 G HA2 0.224 4.184 3.960 -0.000 0.000 0.277 346 G HA3 0.224 4.184 3.960 -0.000 0.000 0.277 346 G C -0.089 174.644 174.900 -0.279 0.000 1.383 346 G CA -0.321 44.458 45.100 -0.535 0.000 1.050 346 G HN -0.001 nan 8.290 nan 0.000 0.526 347 V N -0.146 119.645 119.914 -0.205 0.000 2.583 347 V HA 0.127 4.247 4.120 -0.000 0.000 0.287 347 V C -0.378 175.473 176.094 -0.405 0.000 1.051 347 V CA -0.365 61.750 62.300 -0.309 0.000 1.010 347 V CB 1.036 32.588 31.823 -0.452 0.000 0.988 347 V HN 0.478 nan 8.190 nan 0.000 0.478 348 Y N 5.285 125.349 120.300 -0.393 0.000 2.404 348 Y HA 0.397 4.947 4.550 -0.000 0.000 0.344 348 Y C -0.596 175.116 175.900 -0.314 0.000 0.995 348 Y CA -0.247 57.712 58.100 -0.235 0.000 1.201 348 Y CB 0.320 38.712 38.460 -0.114 0.000 1.151 348 Y HN 0.559 nan 8.280 nan 0.000 0.517 349 Y N 4.314 124.411 120.300 -0.339 0.000 2.328 349 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 349 Y C -0.046 175.669 175.900 -0.309 0.000 0.966 349 Y CA -1.092 56.860 58.100 -0.246 0.000 1.136 349 Y CB 1.112 39.379 38.460 -0.322 0.000 1.170 349 Y HN 0.419 nan 8.280 nan 0.000 0.470 350 Q N 1.731 121.512 119.800 -0.033 0.000 2.300 350 Q HA 0.205 4.545 4.340 -0.000 0.000 0.280 350 Q C 1.125 176.709 176.000 -0.693 0.000 1.033 350 Q CA 1.215 56.877 55.803 -0.234 0.000 0.903 350 Q CB 0.937 29.666 28.738 -0.016 0.000 1.195 350 Q HN 1.105 nan 8.270 nan 0.000 0.386 351 G N 1.904 109.722 108.800 -1.637 0.000 2.217 351 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 351 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 351 G C 0.835 174.737 174.900 -1.665 0.000 0.990 351 G CA 0.352 44.601 45.100 -1.418 0.000 0.627 351 G HN 1.303 nan 8.290 nan 0.000 0.522 352 G N -1.361 106.427 108.800 -1.687 0.000 2.900 352 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.223 352 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.223 352 G C 0.680 175.223 174.900 -0.595 0.000 1.293 352 G CA 1.084 45.497 45.100 -1.144 0.000 0.792 352 G HN 1.821 nan 8.290 nan 0.000 0.527 353 T N 2.165 116.436 114.554 -0.471 0.000 2.901 353 T HA 0.553 4.903 4.350 -0.000 0.000 0.301 353 T C -0.133 174.507 174.700 -0.100 0.000 1.012 353 T CA 1.095 63.087 62.100 -0.181 0.000 1.135 353 T CB 0.840 69.628 68.868 -0.133 0.000 0.936 353 T HN 1.262 nan 8.240 nan 0.000 0.539 354 Y N -0.202 119.946 120.300 -0.254 0.000 2.853 354 Y HA 0.765 5.315 4.550 -0.000 0.000 0.326 354 Y C -0.498 175.269 175.900 -0.222 0.000 1.384 354 Y CA -1.302 56.578 58.100 -0.368 0.000 1.077 354 Y CB 0.744 38.644 38.460 -0.933 0.000 1.395 354 Y HN 0.742 nan 8.280 nan 0.000 0.451 355 S N -0.657 114.782 115.700 -0.435 0.000 2.757 355 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 355 S C 0.032 174.249 174.600 -0.638 0.000 1.196 355 S CA -0.610 57.118 58.200 -0.785 0.000 0.856 355 S CB 1.604 64.398 63.200 -0.678 0.000 1.212 355 S HN 0.972 nan 8.310 nan 0.000 0.516 356 K N 0.026 119.828 120.400 -0.997 0.000 2.360 356 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 356 K C 1.602 178.066 176.600 -0.226 0.000 1.046 356 K CA 1.297 57.271 56.287 -0.523 0.000 0.945 356 K CB -0.638 31.544 32.500 -0.530 0.000 0.750 356 K HN 0.664 nan 8.250 nan 0.000 0.464 357 A N -0.232 122.453 122.820 -0.225 0.000 2.238 357 A HA 0.077 4.396 4.320 -0.000 0.000 0.210 357 A C 1.680 179.245 177.584 -0.031 0.000 1.179 357 A CA 0.412 52.379 52.037 -0.118 0.000 0.827 357 A CB 0.091 19.013 19.000 -0.130 0.000 0.856 357 A HN 0.249 nan 8.150 nan 0.000 0.488 358 S N 0.110 115.822 115.700 0.020 0.000 2.453 358 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 358 S C 0.995 175.716 174.600 0.202 0.000 1.005 358 S CA 1.175 59.462 58.200 0.145 0.000 0.949 358 S CB -0.232 63.097 63.200 0.215 0.000 0.774 358 S HN 0.823 nan 8.310 nan 0.000 0.510 359 T N -1.587 113.064 114.554 0.163 0.000 2.893 359 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 359 T C -2.651 172.066 174.700 0.028 0.000 1.027 359 T CA -1.996 60.194 62.100 0.150 0.000 0.988 359 T CB 2.003 71.027 68.868 0.260 0.000 1.043 359 T HN -0.288 nan 8.240 nan 0.000 0.461 360 P HA -0.125 nan 4.420 nan 0.000 0.214 360 P C 1.205 178.432 177.300 -0.120 0.000 1.169 360 P CA 1.155 64.234 63.100 -0.035 0.000 0.908 360 P CB 0.025 31.723 31.700 -0.003 0.000 0.791 361 N N -1.456 117.096 118.700 -0.246 0.000 2.521 361 N HA 0.028 4.767 4.740 -0.000 0.000 0.188 361 N C 0.987 176.174 175.510 -0.539 0.000 1.146 361 N CA 1.235 54.012 53.050 -0.456 0.000 0.893 361 N CB -0.328 37.750 38.487 -0.682 0.000 0.975 361 N HN 0.175 nan 8.380 nan 0.000 0.451 362 G N 0.932 109.535 108.800 -0.328 0.000 2.246 362 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 362 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 362 G C -0.483 174.456 174.900 0.065 0.000 1.055 362 G CA -0.163 44.861 45.100 -0.126 0.000 0.851 362 G HN 0.277 nan 8.290 nan 0.000 0.500 363 Y N 0.683 121.147 120.300 0.272 0.000 2.397 363 Y HA 0.362 4.912 4.550 -0.000 0.000 0.335 363 Y C 1.095 177.241 175.900 0.411 0.000 1.213 363 Y CA -0.888 57.378 58.100 0.277 0.000 1.391 363 Y CB 0.673 39.258 38.460 0.208 0.000 1.293 363 Y HN 0.340 nan 8.280 nan 0.000 0.557 364 D N 0.910 121.509 120.400 0.332 0.000 2.767 364 D HA 0.018 4.658 4.640 -0.000 0.000 0.241 364 D C -0.071 176.383 176.300 0.258 0.000 1.187 364 D CA -0.489 53.503 54.000 -0.014 0.000 0.999 364 D CB -0.753 39.610 40.800 -0.729 0.000 1.042 364 D HN 0.563 nan 8.370 nan 0.000 0.510 365 N N 0.045 118.985 118.700 0.400 0.000 2.320 365 N HA 0.116 4.856 4.740 -0.000 0.000 0.237 365 N C 0.589 176.184 175.510 0.141 0.000 1.129 365 N CA -0.597 52.614 53.050 0.267 0.000 0.854 365 N CB 0.294 38.945 38.487 0.272 0.000 1.083 365 N HN 0.234 nan 8.380 nan 0.000 0.504 366 G N 0.149 108.982 108.800 0.055 0.000 2.535 366 G HA2 0.443 4.403 3.960 -0.000 0.000 0.282 366 G HA3 0.443 4.403 3.960 -0.000 0.000 0.282 366 G C -0.043 174.787 174.900 -0.116 0.000 1.350 366 G CA -0.844 44.189 45.100 -0.112 0.000 1.039 366 G HN 0.296 nan 8.290 nan 0.000 0.509 367 I N 1.589 122.074 120.570 -0.142 0.000 2.270 367 I HA 0.164 4.334 4.170 -0.000 0.000 0.300 367 I C 0.425 176.527 176.117 -0.025 0.000 1.186 367 I CA 0.229 61.414 61.300 -0.192 0.000 1.431 367 I CB -0.697 37.191 38.000 -0.186 0.000 1.485 367 I HN 0.269 nan 8.210 nan 0.000 0.650 368 I N 2.221 122.782 120.570 -0.016 0.000 2.676 368 I HA 0.508 4.678 4.170 -0.000 0.000 0.309 368 I C -0.941 175.329 176.117 0.255 0.000 0.990 368 I CA -0.575 60.800 61.300 0.125 0.000 1.168 368 I CB 2.540 40.581 38.000 0.069 0.000 1.343 368 I HN 0.571 nan 8.210 nan 0.000 0.482 369 W N 5.312 126.641 121.300 0.048 0.000 2.258 369 W HA 0.441 5.101 4.660 -0.000 0.000 0.287 369 W C 0.316 176.836 176.519 0.002 0.000 1.024 369 W CA -0.551 56.818 57.345 0.041 0.000 1.377 369 W CB 1.987 31.491 29.460 0.072 0.000 1.351 369 W HN 0.904 nan 8.180 nan 0.000 0.334 370 A N 1.547 124.202 122.820 -0.276 0.000 2.148 370 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 370 A C 1.859 178.958 177.584 -0.809 0.000 1.161 370 A CA 2.763 54.491 52.037 -0.515 0.000 0.662 370 A CB -0.540 18.094 19.000 -0.609 0.000 0.799 370 A HN 0.538 nan 8.150 nan 0.000 0.466 371 T N -6.636 107.589 114.554 -0.548 0.000 3.065 371 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 371 T C 1.312 176.051 174.700 0.065 0.000 1.099 371 T CA 0.838 62.766 62.100 -0.287 0.000 1.063 371 T CB -0.158 68.586 68.868 -0.207 0.000 0.948 371 T HN 0.592 nan 8.240 nan 0.000 0.506 372 W N 1.748 123.043 121.300 -0.008 0.000 2.777 372 W HA 0.472 5.131 4.660 -0.000 0.000 0.260 372 W C -0.051 176.448 176.519 -0.033 0.000 1.194 372 W CA 0.008 57.387 57.345 0.057 0.000 1.447 372 W CB 0.663 30.233 29.460 0.182 0.000 1.009 372 W HN -0.157 nan 8.180 nan 0.000 0.613 373 K N -0.164 120.222 120.400 -0.024 0.000 2.480 373 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 373 K C -0.402 176.139 176.600 -0.099 0.000 0.990 373 K CA -0.732 55.422 56.287 -0.222 0.000 0.857 373 K CB 1.092 33.418 32.500 -0.291 0.000 1.384 373 K HN -0.366 nan 8.250 nan 0.000 0.446 374 T N 0.707 115.215 114.554 -0.077 0.000 2.791 374 T HA -0.016 4.334 4.350 -0.000 0.000 0.323 374 T C 1.485 176.176 174.700 -0.015 0.000 1.082 374 T CA 0.201 62.295 62.100 -0.009 0.000 1.084 374 T CB 0.377 69.280 68.868 0.059 0.000 0.992 374 T HN 0.598 nan 8.240 nan 0.000 0.547 375 R N 1.028 121.444 120.500 -0.139 0.000 2.285 375 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 375 R C 0.528 176.443 176.300 -0.641 0.000 1.068 375 R CA 1.032 56.905 56.100 -0.378 0.000 1.004 375 R CB -0.195 29.720 30.300 -0.642 0.000 0.873 375 R HN 0.684 nan 8.270 nan 0.000 0.467 376 W N 0.165 121.408 121.300 -0.096 0.000 2.937 376 W HA 0.308 4.968 4.660 -0.000 0.000 0.435 376 W C -0.726 175.707 176.519 -0.143 0.000 0.912 376 W CA -0.941 56.133 57.345 -0.451 0.000 2.209 376 W CB 0.236 29.390 29.460 -0.510 0.000 1.144 376 W HN -0.044 nan 8.180 nan 0.000 0.762 377 Y N 0.897 121.270 120.300 0.121 0.000 2.338 377 Y HA 0.528 5.078 4.550 -0.000 0.000 0.333 377 Y C -0.227 175.836 175.900 0.272 0.000 0.968 377 Y CA -1.001 57.208 58.100 0.181 0.000 1.123 377 Y CB 1.619 40.130 38.460 0.086 0.000 1.165 377 Y HN -0.274 nan 8.280 nan 0.000 0.452 378 S N 7.111 122.834 115.700 0.040 0.000 2.433 378 S HA 0.524 4.994 4.470 -0.000 0.000 0.310 378 S C -0.331 174.336 174.600 0.111 0.000 1.097 378 S CA -0.940 57.302 58.200 0.071 0.000 1.103 378 S CB 0.124 63.319 63.200 -0.007 0.000 0.992 378 S HN 0.627 nan 8.310 nan 0.000 0.469 379 M N 3.871 123.562 119.600 0.152 0.000 2.219 379 M HA 0.172 4.652 4.480 -0.000 0.000 0.307 379 M C 1.425 177.651 176.300 -0.123 0.000 1.116 379 M CA 0.357 55.736 55.300 0.132 0.000 1.181 379 M CB -0.199 32.459 32.600 0.097 0.000 1.410 379 M HN 0.725 nan 8.290 nan 0.000 0.454 380 K N 0.915 121.003 120.400 -0.521 0.000 2.128 380 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 380 K C -0.060 176.346 176.600 -0.324 0.000 1.050 380 K CA 1.097 56.777 56.287 -1.012 0.000 0.966 380 K CB 0.590 32.150 32.500 -1.567 0.000 0.759 380 K HN 0.548 nan 8.250 nan 0.000 0.454 381 K N 0.462 120.724 120.400 -0.231 0.000 2.469 381 K HA 0.222 4.542 4.320 -0.000 0.000 0.254 381 K C -1.330 175.179 176.600 -0.153 0.000 0.939 381 K CA -0.789 55.414 56.287 -0.139 0.000 0.812 381 K CB 2.245 34.648 32.500 -0.162 0.000 1.301 381 K HN 0.128 nan 8.250 nan 0.000 0.433 382 T N -1.622 112.833 114.554 -0.164 0.000 2.933 382 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 382 T C -0.795 173.761 174.700 -0.239 0.000 1.092 382 T CA -0.641 61.329 62.100 -0.217 0.000 1.008 382 T CB 1.802 70.546 68.868 -0.207 0.000 1.102 382 T HN 0.368 nan 8.240 nan 0.000 0.469 383 T N 3.373 117.752 114.554 -0.292 0.000 2.886 383 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 383 T C -0.645 173.819 174.700 -0.393 0.000 1.012 383 T CA -0.754 61.153 62.100 -0.322 0.000 0.982 383 T CB 1.387 70.071 68.868 -0.306 0.000 1.018 383 T HN 0.719 nan 8.240 nan 0.000 0.451 384 M N 4.107 123.408 119.600 -0.499 0.000 2.085 384 M HA 0.444 4.924 4.480 -0.000 0.000 0.309 384 M C -0.476 175.306 176.300 -0.863 0.000 0.947 384 M CA -0.759 54.114 55.300 -0.712 0.000 0.918 384 M CB 1.604 33.671 32.600 -0.889 0.000 1.504 384 M HN 0.544 nan 8.290 nan 0.000 0.420 385 K N 4.029 124.133 120.400 -0.494 0.000 2.482 385 K HA 0.893 5.213 4.320 -0.000 0.000 0.257 385 K C -1.195 175.501 176.600 0.160 0.000 0.969 385 K CA -0.953 55.251 56.287 -0.139 0.000 0.842 385 K CB 2.589 35.062 32.500 -0.044 0.000 1.359 385 K HN 0.773 nan 8.250 nan 0.000 0.441 386 I N -0.886 119.906 120.570 0.371 0.000 2.689 386 I HA 0.680 4.850 4.170 -0.000 0.000 0.299 386 I C -0.985 175.387 176.117 0.425 0.000 1.059 386 I CA -1.191 60.360 61.300 0.418 0.000 1.055 386 I CB 1.861 40.058 38.000 0.329 0.000 1.243 386 I HN 0.776 nan 8.210 nan 0.000 0.425 387 I N 4.796 125.552 120.570 0.309 0.000 2.827 387 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 387 I C -2.676 173.466 176.117 0.042 0.000 1.235 387 I CA -2.345 58.929 61.300 -0.044 0.000 1.021 387 I CB 3.380 40.845 38.000 -0.891 0.000 1.259 387 I HN 0.413 nan 8.210 nan 0.000 0.427 388 P HA -0.028 nan 4.420 nan 0.000 0.262 388 P C 0.164 177.396 177.300 -0.114 0.000 1.182 388 P CA 0.285 63.199 63.100 -0.310 0.000 0.761 388 P CB 0.232 31.734 31.700 -0.330 0.000 0.795 389 F N 4.965 124.820 119.950 -0.158 0.000 2.192 389 F HA -0.289 4.238 4.527 -0.000 0.000 0.301 389 F C 1.772 177.519 175.800 -0.088 0.000 1.079 389 F CA 2.227 60.179 58.000 -0.078 0.000 1.303 389 F CB -0.832 38.145 39.000 -0.037 0.000 1.024 389 F HN 0.383 nan 8.300 nan 0.000 0.494 390 N N -0.141 118.468 118.700 -0.152 0.000 2.348 390 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 390 N C 1.425 176.778 175.510 -0.261 0.000 1.019 390 N CA 1.284 54.210 53.050 -0.206 0.000 0.880 390 N CB -0.546 37.870 38.487 -0.119 0.000 0.965 390 N HN 0.115 nan 8.380 nan 0.000 0.437 391 R N -0.059 120.275 120.500 -0.277 0.000 2.275 391 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 391 R C 0.199 176.328 176.300 -0.284 0.000 0.989 391 R CA -0.113 55.820 56.100 -0.278 0.000 1.016 391 R CB -0.388 29.711 30.300 -0.335 0.000 0.918 391 R HN 0.363 nan 8.270 nan 0.000 0.473 392 L N 2.263 123.272 121.223 -0.356 0.000 2.418 392 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 392 L C -0.129 176.587 176.870 -0.258 0.000 1.135 392 L CA 0.361 55.022 54.840 -0.298 0.000 0.870 392 L CB 0.876 42.710 42.059 -0.375 0.000 1.154 392 L HN -0.093 nan 8.230 nan 0.000 0.462 393 T N 5.405 119.879 114.554 -0.133 0.000 2.794 393 T HA 0.313 4.662 4.350 -0.000 0.000 0.304 393 T C 0.351 175.009 174.700 -0.071 0.000 0.973 393 T CA -0.469 61.574 62.100 -0.095 0.000 0.972 393 T CB 0.009 68.846 68.868 -0.053 0.000 0.952 393 T HN 0.185 nan 8.240 nan 0.000 0.509 394 I N 3.578 124.103 120.570 -0.075 0.000 2.416 394 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 394 I C 1.005 177.110 176.117 -0.020 0.000 1.051 394 I CA -0.275 61.004 61.300 -0.035 0.000 1.375 394 I CB 0.510 38.511 38.000 0.001 0.000 1.407 394 I HN 0.606 nan 8.210 nan 0.000 0.516 395 G N 5.712 114.503 108.800 -0.016 0.000 2.662 395 G HA2 0.413 4.373 3.960 -0.000 0.000 0.302 395 G HA3 0.413 4.373 3.960 -0.000 0.000 0.302 395 G C -0.535 174.368 174.900 0.005 0.000 1.389 395 G CA -0.495 44.602 45.100 -0.005 0.000 0.998 395 G HN 0.518 nan 8.290 nan 0.000 0.502 396 E N 0.089 120.299 120.200 0.016 0.000 2.392 396 E HA 0.367 4.717 4.350 -0.000 0.000 0.259 396 E C 0.814 177.438 176.600 0.040 0.000 1.108 396 E CA 0.043 56.462 56.400 0.031 0.000 0.916 396 E CB 1.639 31.357 29.700 0.030 0.000 0.989 396 E HN 0.504 nan 8.360 nan 0.000 0.432 397 G N 0.238 109.075 108.800 0.060 0.000 2.535 397 G HA2 0.171 4.131 3.960 -0.000 0.000 0.303 397 G HA3 0.171 4.131 3.960 -0.000 0.000 0.303 397 G C -0.171 174.758 174.900 0.047 0.000 1.237 397 G CA -0.157 44.985 45.100 0.070 0.000 0.986 397 G HN 0.342 nan 8.290 nan 0.000 0.494 398 Q N -0.651 119.179 119.800 0.050 0.000 2.217 398 Q HA 0.291 4.631 4.340 -0.000 0.000 0.340 398 Q C -0.274 175.747 176.000 0.035 0.000 0.893 398 Q CA -0.008 55.818 55.803 0.037 0.000 1.142 398 Q CB 0.090 28.851 28.738 0.039 0.000 1.288 398 Q HN 0.574 nan 8.270 nan 0.000 0.426 399 Q N -0.256 119.545 119.800 0.003 0.000 2.379 399 Q HA 0.333 4.672 4.340 -0.000 0.000 0.278 399 Q C -1.434 174.469 176.000 -0.162 0.000 1.068 399 Q CA -0.819 54.966 55.803 -0.030 0.000 0.816 399 Q CB 2.263 31.012 28.738 0.018 0.000 1.387 399 Q HN 0.322 nan 8.270 nan 0.000 0.413 400 H N 2.510 121.469 119.070 -0.186 0.000 2.551 400 H HA 0.235 4.791 4.556 -0.000 0.000 0.321 400 H C -1.013 174.233 175.328 -0.137 0.000 1.028 400 H CA -0.601 55.330 56.048 -0.195 0.000 1.215 400 H CB 0.737 30.457 29.762 -0.071 0.000 1.414 400 H HN 0.636 nan 8.280 nan 0.000 0.480 401 H N 6.892 125.754 119.070 -0.345 0.000 2.690 401 H HA 0.043 4.599 4.556 -0.000 0.000 0.314 401 H C 1.210 176.314 175.328 -0.373 0.000 1.069 401 H CA -0.307 55.594 56.048 -0.245 0.000 1.436 401 H CB 1.517 31.204 29.762 -0.126 0.000 1.462 401 H HN 0.671 nan 8.280 nan 0.000 0.511 402 L N 1.739 122.923 121.223 -0.065 0.000 2.249 402 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 402 L C 1.213 178.063 176.870 -0.033 0.000 1.090 402 L CA 0.691 55.502 54.840 -0.048 0.000 0.802 402 L CB 0.296 42.371 42.059 0.025 0.000 0.947 402 L HN 0.767 nan 8.230 nan 0.000 0.453 403 G N 0.000 108.787 108.800 -0.022 0.000 5.446 403 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 403 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 403 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 403 G HN 0.000 nan 8.290 nan 0.000 0.925