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 2z39_1_B DATA FIRST_RESID 146 DATA SEQUENCE DLSGIISRDQ FYKMLKHMND NDcHAVGFFT YDAFITAAKS FPSFGNTGDL DATA SEQUENCE AMRKKEIAAF FGQTSHETTG GWSGAPDGAN TWGYcYKEAI DKSDPHcDSN DATA SEQUENCE NLEWPcAPGK FYYGRGPMML SWNYNYGPCG RDLGLELLKN PDVASSDPVI DATA SEQUENCE AFKTAIWFWM TPQAPKPSCH DVITDQWEPS AADISAGRLP GYGVITNIIN DATA SEQUENCE GGLEcAGRDV AKVQDRISFY TRYCGMFGVD PGSNIDcDNQ RPFN 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 146 D HA 0.000 nan 4.640 nan 0.000 0.175 146 D C 0.000 176.259 176.300 -0.068 0.000 2.045 146 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 146 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 147 L N -0.750 120.438 121.223 -0.059 0.000 3.417 147 L HA -0.342 3.998 4.340 -0.001 0.000 0.368 147 L C 1.722 178.618 176.870 0.044 0.000 0.810 147 L CA 1.715 56.527 54.840 -0.046 0.000 3.108 147 L CB -1.954 40.026 42.059 -0.130 0.000 0.687 147 L HN 0.487 nan 8.230 nan 0.000 0.756 148 S N 0.093 115.819 115.700 0.044 0.000 2.493 148 S HA -0.037 4.432 4.470 -0.001 0.000 0.243 148 S C 1.594 176.267 174.600 0.121 0.000 0.991 148 S CA 1.162 59.452 58.200 0.151 0.000 0.957 148 S CB -0.339 62.947 63.200 0.143 0.000 0.756 148 S HN 0.666 nan 8.310 nan 0.000 0.521 149 G N 1.191 110.034 108.800 0.071 0.000 2.539 149 G HA2 0.122 4.082 3.960 -0.001 0.000 0.215 149 G HA3 0.122 4.082 3.960 -0.001 0.000 0.215 149 G C 1.193 176.138 174.900 0.075 0.000 1.141 149 G CA 0.211 45.347 45.100 0.060 0.000 0.806 149 G HN 0.456 nan 8.290 nan 0.000 0.533 150 I N 0.311 120.927 120.570 0.078 0.000 2.480 150 I HA 0.333 4.503 4.170 -0.001 0.000 0.251 150 I C 0.786 177.029 176.117 0.209 0.000 1.124 150 I CA 0.422 61.771 61.300 0.081 0.000 1.444 150 I CB -0.146 37.849 38.000 -0.008 0.000 1.098 150 I HN 0.063 nan 8.210 nan 0.000 0.428 151 I N 0.818 121.535 120.570 0.245 0.000 2.500 151 I HA 0.207 4.376 4.170 -0.001 0.000 0.286 151 I C 0.107 176.377 176.117 0.256 0.000 1.063 151 I CA -0.349 61.151 61.300 0.334 0.000 1.062 151 I CB 1.466 39.713 38.000 0.412 0.000 1.223 151 I HN 0.057 nan 8.210 nan 0.000 0.435 152 S N 6.404 122.146 115.700 0.071 0.000 2.669 152 S HA 0.416 4.886 4.470 -0.001 0.000 0.270 152 S C 1.174 175.467 174.600 -0.511 0.000 1.225 152 S CA -0.599 57.541 58.200 -0.101 0.000 0.991 152 S CB 1.783 64.924 63.200 -0.097 0.000 0.987 152 S HN 0.864 nan 8.310 nan 0.000 0.552 153 R N 0.407 120.336 120.500 -0.952 0.000 2.103 153 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 153 R C 1.632 177.726 176.300 -0.342 0.000 1.142 153 R CA 2.313 57.741 56.100 -1.120 0.000 0.960 153 R CB -0.860 29.059 30.300 -0.635 0.000 0.858 153 R HN 0.911 nan 8.270 nan 0.000 0.439 154 D N -0.200 120.072 120.400 -0.213 0.000 2.117 154 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 154 D C 1.955 178.177 176.300 -0.130 0.000 0.987 154 D CA 1.390 55.327 54.000 -0.105 0.000 0.829 154 D CB 0.088 40.826 40.800 -0.104 0.000 0.961 154 D HN 0.324 nan 8.370 nan 0.000 0.460 155 Q N -1.024 118.658 119.800 -0.196 0.000 2.084 155 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 155 Q C 2.029 177.839 176.000 -0.316 0.000 0.978 155 Q CA 1.187 56.826 55.803 -0.274 0.000 0.844 155 Q CB -0.279 28.271 28.738 -0.313 0.000 0.898 155 Q HN 0.410 nan 8.270 nan 0.000 0.426 156 F N -0.091 119.570 119.950 -0.482 0.000 2.069 156 F HA -0.279 4.246 4.527 -0.004 0.000 0.298 156 F C 1.546 176.982 175.800 -0.607 0.000 1.113 156 F CA 1.524 59.140 58.000 -0.640 0.000 1.214 156 F CB -0.164 38.487 39.000 -0.582 0.000 0.978 156 F HN 0.043 nan 8.300 nan 0.000 0.474 157 Y N 0.223 120.480 120.300 -0.071 0.000 2.457 157 Y HA -0.046 4.509 4.550 0.008 0.000 0.292 157 Y C 2.356 178.120 175.900 -0.227 0.000 1.125 157 Y CA 1.186 59.200 58.100 -0.143 0.000 1.254 157 Y CB -0.627 37.820 38.460 -0.022 0.000 1.012 157 Y HN 0.079 nan 8.280 nan 0.000 0.555 158 K N 0.225 120.553 120.400 -0.120 0.000 2.062 158 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 158 K C 1.849 178.328 176.600 -0.201 0.000 1.051 158 K CA 1.225 57.417 56.287 -0.159 0.000 0.941 158 K CB -0.122 32.280 32.500 -0.164 0.000 0.719 158 K HN 0.232 nan 8.250 nan 0.000 0.440 159 M N 0.513 119.923 119.600 -0.318 0.000 2.086 159 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 159 M C 0.805 176.973 176.300 -0.219 0.000 1.067 159 M CA 1.354 56.473 55.300 -0.302 0.000 1.116 159 M CB 0.024 32.174 32.600 -0.751 0.000 1.348 159 M HN 0.050 nan 8.290 nan 0.000 0.407 160 L N 1.548 122.526 121.223 -0.408 0.000 2.923 160 L HA 0.142 4.482 4.340 -0.001 0.000 0.231 160 L C 1.367 178.113 176.870 -0.207 0.000 1.300 160 L CA -0.327 54.316 54.840 -0.327 0.000 1.184 160 L CB -0.431 41.252 42.059 -0.627 0.000 1.511 160 L HN 0.320 nan 8.230 nan 0.000 0.448 161 K N -1.765 118.492 120.400 -0.238 0.000 2.432 161 K HA -0.050 4.269 4.320 -0.001 0.000 0.196 161 K C 0.951 177.198 176.600 -0.588 0.000 1.038 161 K CA 0.776 56.852 56.287 -0.352 0.000 0.986 161 K CB 0.154 32.416 32.500 -0.396 0.000 0.782 161 K HN 0.440 nan 8.250 nan 0.000 0.485 162 H N 0.894 119.717 119.070 -0.411 0.000 2.652 162 H HA 0.163 4.718 4.556 -0.002 0.000 0.274 162 H C 1.790 176.893 175.328 -0.375 0.000 1.021 162 H CA 0.475 56.127 56.048 -0.660 0.000 1.187 162 H CB 0.433 29.142 29.762 -1.753 0.000 1.505 162 H HN 0.387 nan 8.280 nan 0.000 0.530 163 M N -0.629 118.931 119.600 -0.066 0.000 2.460 163 M HA 0.001 4.480 4.480 -0.001 0.000 0.263 163 M C 0.234 176.603 176.300 0.115 0.000 1.071 163 M CA 1.400 56.756 55.300 0.093 0.000 1.096 163 M CB 0.078 32.797 32.600 0.199 0.000 1.408 163 M HN -0.158 nan 8.290 nan 0.000 0.463 164 N N 1.056 119.796 118.700 0.067 0.000 2.235 164 N HA 0.139 4.878 4.740 -0.001 0.000 0.209 164 N C -0.918 174.615 175.510 0.037 0.000 1.122 164 N CA 0.025 53.119 53.050 0.074 0.000 0.845 164 N CB 0.097 38.630 38.487 0.076 0.000 1.004 164 N HN 0.405 nan 8.380 nan 0.000 0.499 165 D N 0.180 120.595 120.400 0.026 0.000 2.339 165 D HA 0.120 4.759 4.640 -0.001 0.000 0.245 165 D C 1.283 177.621 176.300 0.062 0.000 1.115 165 D CA -0.194 53.842 54.000 0.059 0.000 0.917 165 D CB 0.698 41.557 40.800 0.100 0.000 1.192 165 D HN -0.090 nan 8.370 nan 0.000 0.428 166 N N 0.934 119.673 118.700 0.064 0.000 2.137 166 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 166 N C 0.741 176.248 175.510 -0.005 0.000 1.017 166 N CA 0.995 54.063 53.050 0.031 0.000 0.859 166 N CB -0.096 38.416 38.487 0.041 0.000 1.002 166 N HN 0.400 nan 8.380 nan 0.000 0.428 167 D N -0.276 120.167 120.400 0.073 0.000 2.310 167 D HA -0.013 4.627 4.640 -0.001 0.000 0.212 167 D C 0.382 176.591 176.300 -0.153 0.000 0.965 167 D CA 0.339 54.364 54.000 0.042 0.000 0.879 167 D CB -0.106 40.846 40.800 0.254 0.000 0.921 167 D HN 0.223 nan 8.370 nan 0.000 0.510 168 c N -0.575 117.956 118.600 -0.114 0.000 2.345 168 c HA 0.271 4.841 4.570 -0.001 0.000 0.369 168 c C 1.580 175.380 174.090 -0.483 0.000 1.273 168 c CA -0.643 55.532 56.329 -0.257 0.000 2.310 168 c CB 0.797 43.326 42.510 0.032 0.000 2.219 168 c HN 0.434 nan 8.230 nan 0.000 0.587 169 H N -0.218 118.788 119.070 -0.107 0.000 3.058 169 H HA 0.254 4.810 4.556 0.001 0.000 0.266 169 H C 0.638 175.940 175.328 -0.044 0.000 1.135 169 H CA 0.555 56.544 56.048 -0.098 0.000 1.174 169 H CB 0.363 30.013 29.762 -0.187 0.000 1.581 169 H HN 0.631 nan 8.280 nan 0.000 0.553 170 A N 1.505 124.386 122.820 0.100 0.000 2.812 170 A HA 0.343 4.662 4.320 -0.001 0.000 0.294 170 A C 0.232 177.924 177.584 0.180 0.000 1.014 170 A CA -0.298 51.792 52.037 0.087 0.000 1.024 170 A CB -0.076 18.983 19.000 0.098 0.000 1.162 170 A HN -0.003 nan 8.150 nan 0.000 0.511 171 V N 0.788 120.778 119.914 0.127 0.000 2.539 171 V HA 0.314 4.434 4.120 -0.001 0.000 0.300 171 V C 1.690 177.888 176.094 0.172 0.000 1.019 171 V CA 1.865 64.249 62.300 0.139 0.000 1.160 171 V CB -0.034 31.835 31.823 0.077 0.000 0.901 171 V HN 1.470 nan 8.190 nan 0.000 0.481 172 G N 4.292 113.221 108.800 0.215 0.000 2.184 172 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 172 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 172 G C 0.513 175.557 174.900 0.239 0.000 0.975 172 G CA 0.737 45.962 45.100 0.208 0.000 0.642 172 G HN 0.787 nan 8.290 nan 0.000 0.536 173 F N 0.599 120.600 119.950 0.085 0.000 2.123 173 F HA 0.514 5.039 4.527 -0.004 0.000 0.289 173 F C 1.078 176.891 175.800 0.022 0.000 1.099 173 F CA 0.284 58.248 58.000 -0.060 0.000 1.234 173 F CB 0.057 38.875 39.000 -0.304 0.000 1.034 173 F HN 0.003 nan 8.300 nan 0.000 0.479 174 F N 2.264 122.430 119.950 0.361 0.000 2.439 174 F HA 0.261 4.787 4.527 -0.001 0.000 0.356 174 F C 0.666 176.787 175.800 0.536 0.000 1.161 174 F CA -0.530 57.712 58.000 0.402 0.000 1.151 174 F CB -0.222 39.106 39.000 0.547 0.000 1.222 174 F HN -0.106 nan 8.300 nan 0.000 0.558 175 T N -0.455 114.448 114.554 0.582 0.000 2.945 175 T HA 0.206 4.555 4.350 -0.001 0.000 0.286 175 T C 0.776 175.509 174.700 0.056 0.000 1.025 175 T CA -0.549 61.813 62.100 0.437 0.000 1.039 175 T CB 1.096 70.130 68.868 0.276 0.000 1.068 175 T HN 0.499 nan 8.240 nan 0.000 0.497 176 Y N 1.056 121.053 120.300 -0.505 0.000 2.181 176 Y HA -0.126 4.423 4.550 -0.003 0.000 0.288 176 Y C 2.248 177.925 175.900 -0.373 0.000 1.146 176 Y CA 2.151 59.615 58.100 -1.059 0.000 1.164 176 Y CB -0.406 37.564 38.460 -0.816 0.000 0.982 176 Y HN 0.886 nan 8.280 nan 0.000 0.515 177 D N 0.072 120.374 120.400 -0.164 0.000 2.116 177 D HA -0.243 4.396 4.640 -0.001 0.000 0.193 177 D C 2.200 178.398 176.300 -0.169 0.000 0.998 177 D CA 1.607 55.508 54.000 -0.166 0.000 0.836 177 D CB -0.211 40.580 40.800 -0.015 0.000 0.951 177 D HN 0.490 nan 8.370 nan 0.000 0.449 178 A N 0.155 122.949 122.820 -0.043 0.000 1.908 178 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 178 A C 2.165 179.714 177.584 -0.058 0.000 1.181 178 A CA 1.311 53.384 52.037 0.059 0.000 0.627 178 A CB -1.086 18.075 19.000 0.269 0.000 0.818 178 A HN 0.390 nan 8.150 nan 0.000 0.445 179 F N 0.864 120.496 119.950 -0.529 0.000 2.102 179 F HA -0.153 4.372 4.527 -0.002 0.000 0.298 179 F C 1.995 177.478 175.800 -0.529 0.000 1.105 179 F CA 1.394 58.825 58.000 -0.950 0.000 1.239 179 F CB -0.205 38.174 39.000 -1.035 0.000 0.991 179 F HN 0.140 nan 8.300 nan 0.000 0.474 180 I N 0.243 120.393 120.570 -0.700 0.000 2.179 180 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 180 I C 2.302 178.163 176.117 -0.427 0.000 1.088 180 I CA 1.820 62.725 61.300 -0.658 0.000 1.357 180 I CB -1.828 35.797 38.000 -0.625 0.000 1.051 180 I HN 0.195 nan 8.210 nan 0.000 0.409 181 T N 1.488 115.863 114.554 -0.298 0.000 2.652 181 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 181 T C 2.059 176.680 174.700 -0.132 0.000 1.039 181 T CA 1.863 63.861 62.100 -0.168 0.000 1.153 181 T CB -0.395 68.414 68.868 -0.098 0.000 0.863 181 T HN 0.476 nan 8.240 nan 0.000 0.428 182 A N 1.404 124.154 122.820 -0.116 0.000 1.908 182 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 182 A C 2.644 180.229 177.584 0.001 0.000 1.181 182 A CA 1.925 53.965 52.037 0.005 0.000 0.627 182 A CB -1.113 17.962 19.000 0.125 0.000 0.818 182 A HN 0.528 nan 8.150 nan 0.000 0.445 183 A N -0.207 122.480 122.820 -0.222 0.000 1.972 183 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 183 A C 2.015 179.604 177.584 0.009 0.000 1.169 183 A CA 1.803 53.762 52.037 -0.130 0.000 0.635 183 A CB -0.439 18.306 19.000 -0.424 0.000 0.810 183 A HN 0.556 nan 8.150 nan 0.000 0.446 184 K N 0.080 120.432 120.400 -0.081 0.000 2.281 184 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 184 K C 1.782 178.334 176.600 -0.081 0.000 1.046 184 K CA 1.270 57.516 56.287 -0.069 0.000 0.938 184 K CB -0.109 32.338 32.500 -0.089 0.000 0.737 184 K HN 0.394 nan 8.250 nan 0.000 0.458 185 S N -0.077 115.553 115.700 -0.117 0.000 2.561 185 S HA 0.061 4.530 4.470 -0.001 0.000 0.225 185 S C -0.152 174.032 174.600 -0.693 0.000 0.977 185 S CA 0.447 58.424 58.200 -0.372 0.000 0.926 185 S CB 0.125 63.056 63.200 -0.449 0.000 0.769 185 S HN 0.143 nan 8.310 nan 0.000 0.533 186 F N 1.054 120.980 119.950 -0.040 0.000 2.660 186 F HA 0.354 4.880 4.527 -0.002 0.000 0.352 186 F C -2.031 173.771 175.800 0.003 0.000 1.257 186 F CA -2.144 55.840 58.000 -0.028 0.000 1.200 186 F CB 1.156 40.117 39.000 -0.065 0.000 1.473 186 F HN -0.081 nan 8.300 nan 0.000 0.561 187 P HA -0.218 nan 4.420 nan 0.000 0.217 187 P C 1.658 179.007 177.300 0.081 0.000 1.148 187 P CA 1.678 64.812 63.100 0.057 0.000 0.828 187 P CB 0.124 31.832 31.700 0.013 0.000 0.783 188 S N -1.634 114.121 115.700 0.092 0.000 2.489 188 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 188 S C 0.668 175.360 174.600 0.153 0.000 0.995 188 S CA -0.402 57.855 58.200 0.095 0.000 0.934 188 S CB -1.325 61.915 63.200 0.067 0.000 0.771 188 S HN -0.000 nan 8.310 nan 0.000 0.522 189 F N 3.824 123.757 119.950 -0.028 0.000 2.571 189 F HA 0.452 4.978 4.527 -0.002 0.000 0.384 189 F C 1.407 177.225 175.800 0.030 0.000 1.058 189 F CA 0.191 58.191 58.000 0.000 0.000 1.200 189 F CB -0.303 38.634 39.000 -0.104 0.000 1.077 189 F HN 0.369 nan 8.300 nan 0.000 0.558 190 G N 4.483 113.021 108.800 -0.437 0.000 2.166 190 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.260 190 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.260 190 G C 0.567 175.368 174.900 -0.165 0.000 0.986 190 G CA 0.506 45.342 45.100 -0.441 0.000 0.683 190 G HN 0.697 nan 8.290 nan 0.000 0.527 191 N N -0.131 118.548 118.700 -0.034 0.000 2.240 191 N HA 0.146 4.886 4.740 -0.001 0.000 0.240 191 N C -0.299 175.247 175.510 0.060 0.000 1.277 191 N CA 0.355 53.409 53.050 0.007 0.000 0.873 191 N CB 1.020 39.514 38.487 0.012 0.000 1.222 191 N HN 0.294 nan 8.380 nan 0.000 0.507 192 T N 0.110 114.721 114.554 0.096 0.000 2.807 192 T HA 0.666 5.015 4.350 -0.001 0.000 0.279 192 T C 0.587 175.318 174.700 0.051 0.000 0.993 192 T CA -0.159 62.004 62.100 0.105 0.000 0.970 192 T CB 2.045 71.027 68.868 0.189 0.000 0.950 192 T HN 0.393 nan 8.240 nan 0.000 0.441 193 G N 4.008 112.832 108.800 0.040 0.000 2.660 193 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.215 193 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.215 193 G C -0.741 174.172 174.900 0.022 0.000 1.345 193 G CA -0.306 44.810 45.100 0.027 0.000 0.877 193 G HN 0.971 nan 8.290 nan 0.000 0.549 194 D N -0.454 119.958 120.400 0.020 0.000 2.371 194 D HA 0.433 5.072 4.640 -0.001 0.000 0.242 194 D C 1.748 178.055 176.300 0.012 0.000 1.218 194 D CA -0.675 53.335 54.000 0.018 0.000 0.945 194 D CB 0.314 41.126 40.800 0.020 0.000 1.137 194 D HN 0.330 nan 8.370 nan 0.000 0.464 195 L N 0.525 121.755 121.223 0.011 0.000 2.089 195 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 195 L C 2.405 179.275 176.870 0.001 0.000 1.079 195 L CA 2.218 57.062 54.840 0.006 0.000 0.758 195 L CB -1.602 40.466 42.059 0.015 0.000 0.891 195 L HN 0.733 nan 8.230 nan 0.000 0.433 196 A N -1.246 121.582 122.820 0.014 0.000 1.873 196 A HA -0.265 4.055 4.320 -0.001 0.000 0.215 196 A C 2.390 179.984 177.584 0.015 0.000 1.186 196 A CA 1.880 53.928 52.037 0.019 0.000 0.616 196 A CB -0.567 18.452 19.000 0.032 0.000 0.823 196 A HN 0.447 nan 8.150 nan 0.000 0.442 197 M N -0.495 119.120 119.600 0.024 0.000 2.106 197 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 197 M C 2.239 178.550 176.300 0.018 0.000 1.068 197 M CA 1.964 57.285 55.300 0.035 0.000 1.100 197 M CB -0.179 32.440 32.600 0.033 0.000 1.351 197 M HN 0.405 nan 8.290 nan 0.000 0.404 198 R N 0.100 120.590 120.500 -0.016 0.000 2.073 198 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 198 R C 2.238 178.451 176.300 -0.144 0.000 1.134 198 R CA 1.848 57.910 56.100 -0.063 0.000 0.952 198 R CB -0.397 29.865 30.300 -0.063 0.000 0.850 198 R HN 0.436 nan 8.270 nan 0.000 0.433 199 K N 0.803 121.100 120.400 -0.172 0.000 2.063 199 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 199 K C 2.128 178.537 176.600 -0.319 0.000 1.048 199 K CA 1.385 57.438 56.287 -0.390 0.000 0.928 199 K CB -0.102 32.245 32.500 -0.254 0.000 0.713 199 K HN 0.059 nan 8.250 nan 0.000 0.442 200 K N 1.516 121.880 120.400 -0.060 0.000 2.063 200 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 200 K C 2.101 178.832 176.600 0.219 0.000 1.048 200 K CA 1.775 58.133 56.287 0.119 0.000 0.928 200 K CB 0.027 32.629 32.500 0.170 0.000 0.713 200 K HN 0.145 nan 8.250 nan 0.000 0.442 201 E N 0.204 120.497 120.200 0.154 0.000 2.058 201 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 201 E C 1.826 178.529 176.600 0.171 0.000 0.997 201 E CA 1.359 57.918 56.400 0.265 0.000 0.801 201 E CB 0.040 29.861 29.700 0.201 0.000 0.746 201 E HN 0.222 nan 8.360 nan 0.000 0.450 202 I N 1.289 121.830 120.570 -0.047 0.000 2.252 202 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 202 I C 2.528 178.804 176.117 0.265 0.000 1.102 202 I CA 1.355 62.659 61.300 0.007 0.000 1.385 202 I CB -1.693 36.191 38.000 -0.194 0.000 1.064 202 I HN 0.213 nan 8.210 nan 0.000 0.414 203 A N 0.825 123.738 122.820 0.154 0.000 1.902 203 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 203 A C 2.568 180.576 177.584 0.708 0.000 1.181 203 A CA 2.036 54.361 52.037 0.481 0.000 0.623 203 A CB -0.831 18.426 19.000 0.429 0.000 0.818 203 A HN 0.401 nan 8.150 nan 0.000 0.443 204 A N -1.177 122.031 122.820 0.648 0.000 1.902 204 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 204 A C 2.061 179.882 177.584 0.395 0.000 1.181 204 A CA 1.593 53.975 52.037 0.575 0.000 0.623 204 A CB -0.734 18.630 19.000 0.606 0.000 0.818 204 A HN 0.706 nan 8.150 nan 0.000 0.443 205 F N -0.390 119.421 119.950 -0.230 0.000 2.095 205 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 205 F C 1.863 177.482 175.800 -0.302 0.000 1.104 205 F CA 1.847 59.338 58.000 -0.848 0.000 1.232 205 F CB -0.380 38.060 39.000 -0.933 0.000 0.987 205 F HN 0.202 nan 8.300 nan 0.000 0.475 206 F N 0.587 120.585 119.950 0.081 0.000 2.234 206 F HA 0.036 4.562 4.527 -0.001 0.000 0.299 206 F C 2.633 178.614 175.800 0.302 0.000 1.087 206 F CA 1.236 59.265 58.000 0.048 0.000 1.340 206 F CB -1.273 37.639 39.000 -0.146 0.000 1.031 206 F HN 0.068 nan 8.300 nan 0.000 0.500 207 G N -0.706 108.487 108.800 0.656 0.000 2.421 207 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 207 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 207 G C 1.622 176.755 174.900 0.389 0.000 1.171 207 G CA 0.520 45.988 45.100 0.613 0.000 0.775 207 G HN 0.211 nan 8.290 nan 0.000 0.543 208 Q N 0.271 120.239 119.800 0.281 0.000 2.049 208 Q HA -0.087 4.252 4.340 -0.001 0.000 0.198 208 Q C 2.971 178.936 176.000 -0.059 0.000 0.971 208 Q CA 1.920 57.802 55.803 0.131 0.000 0.833 208 Q CB -0.909 27.907 28.738 0.131 0.000 0.896 208 Q HN 0.668 nan 8.270 nan 0.000 0.434 209 T N -1.855 112.526 114.554 -0.289 0.000 2.951 209 T HA 0.023 4.372 4.350 -0.001 0.000 0.268 209 T C 2.126 176.569 174.700 -0.428 0.000 1.073 209 T CA 1.181 63.006 62.100 -0.459 0.000 1.134 209 T CB -0.100 68.318 68.868 -0.750 0.000 0.884 209 T HN -0.010 nan 8.240 nan 0.000 0.479 210 S N 0.960 116.509 115.700 -0.251 0.000 2.382 210 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 210 S C 1.811 176.027 174.600 -0.641 0.000 1.027 210 S CA 1.366 59.260 58.200 -0.510 0.000 0.991 210 S CB -0.518 62.112 63.200 -0.950 0.000 0.823 210 S HN 0.838 nan 8.310 nan 0.000 0.469 211 H N 1.762 120.585 119.070 -0.413 0.000 2.321 211 H HA 0.009 4.564 4.556 -0.001 0.000 0.300 211 H C 2.012 177.326 175.328 -0.022 0.000 1.087 211 H CA 1.714 57.769 56.048 0.011 0.000 1.319 211 H CB -0.108 29.755 29.762 0.168 0.000 1.379 211 H HN 0.154 nan 8.280 nan 0.000 0.501 212 E N -0.385 119.677 120.200 -0.231 0.000 2.160 212 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 212 E C 1.753 178.186 176.600 -0.279 0.000 0.991 212 E CA 1.712 57.951 56.400 -0.267 0.000 0.810 212 E CB -0.315 29.248 29.700 -0.229 0.000 0.742 212 E HN 0.762 nan 8.360 nan 0.000 0.466 213 T N -2.505 111.878 114.554 -0.285 0.000 3.134 213 T HA 0.114 4.463 4.350 -0.001 0.000 0.260 213 T C 0.832 175.595 174.700 0.105 0.000 1.027 213 T CA -0.187 61.828 62.100 -0.142 0.000 0.913 213 T CB 0.205 68.821 68.868 -0.419 0.000 1.046 213 T HN -0.155 nan 8.240 nan 0.000 0.553 214 T N 0.989 115.585 114.554 0.070 0.000 2.926 214 T HA 0.446 4.796 4.350 -0.001 0.000 0.307 214 T C 1.294 176.275 174.700 0.469 0.000 1.059 214 T CA 0.343 62.623 62.100 0.301 0.000 1.122 214 T CB 0.482 69.601 68.868 0.419 0.000 0.972 214 T HN 0.421 nan 8.240 nan 0.000 0.545 215 G N 2.686 111.818 108.800 0.554 0.000 3.277 215 G HA2 0.426 4.385 3.960 -0.001 0.000 0.243 215 G HA3 0.426 4.385 3.960 -0.001 0.000 0.243 215 G C 0.626 175.797 174.900 0.451 0.000 1.107 215 G CA 0.066 45.502 45.100 0.560 0.000 0.771 215 G HN 0.950 nan 8.290 nan 0.000 0.544 216 G N 0.073 109.107 108.800 0.389 0.000 2.539 216 G HA2 0.481 4.440 3.960 -0.001 0.000 0.258 216 G HA3 0.481 4.440 3.960 -0.001 0.000 0.258 216 G C -0.488 174.512 174.900 0.167 0.000 1.202 216 G CA -0.679 44.453 45.100 0.053 0.000 0.851 216 G HN 0.473 nan 8.290 nan 0.000 0.556 217 W N -0.353 120.804 121.300 -0.239 0.000 3.047 217 W HA 0.669 5.327 4.660 -0.004 0.000 0.341 217 W C -0.117 176.318 176.519 -0.139 0.000 1.225 217 W CA -1.276 55.978 57.345 -0.152 0.000 1.150 217 W CB 1.113 30.473 29.460 -0.165 0.000 1.470 217 W HN 0.600 nan 8.180 nan 0.000 0.578 218 S N 1.252 116.985 115.700 0.055 0.000 2.515 218 S HA 0.391 4.861 4.470 -0.001 0.000 0.285 218 S C 1.159 175.694 174.600 -0.108 0.000 1.265 218 S CA 1.597 59.769 58.200 -0.046 0.000 1.079 218 S CB -0.470 62.747 63.200 0.029 0.000 0.877 218 S HN 2.001 nan 8.310 nan 0.000 0.493 219 G N 3.000 111.668 108.800 -0.221 0.000 2.143 219 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.249 219 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.249 219 G C 0.290 174.938 174.900 -0.421 0.000 0.981 219 G CA 0.054 45.029 45.100 -0.208 0.000 0.665 219 G HN 1.377 nan 8.290 nan 0.000 0.528 220 A N 0.428 122.664 122.820 -0.973 0.000 2.466 220 A HA 0.604 4.923 4.320 -0.001 0.000 0.238 220 A C -1.299 175.972 177.584 -0.523 0.000 1.074 220 A CA -0.427 50.749 52.037 -1.436 0.000 0.774 220 A CB 0.002 17.502 19.000 -2.499 0.000 1.015 220 A HN 0.199 nan 8.150 nan 0.000 0.498 221 P HA 0.052 nan 4.420 nan 0.000 0.258 221 P C -0.284 177.115 177.300 0.165 0.000 1.172 221 P CA 0.985 64.102 63.100 0.028 0.000 0.762 221 P CB 0.201 31.977 31.700 0.127 0.000 0.764 222 D N 1.439 121.911 120.400 0.119 0.000 2.911 222 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 222 D C 0.636 176.981 176.300 0.075 0.000 1.041 222 D CA 2.109 56.190 54.000 0.134 0.000 1.013 222 D CB -1.563 39.391 40.800 0.256 0.000 1.093 222 D HN 0.809 nan 8.370 nan 0.000 0.431 223 G N -0.563 108.247 108.800 0.016 0.000 2.674 223 G HA2 0.292 4.251 3.960 -0.001 0.000 0.686 223 G HA3 0.292 4.251 3.960 -0.001 0.000 0.686 223 G C 0.831 175.704 174.900 -0.045 0.000 1.195 223 G CA 0.331 45.392 45.100 -0.065 0.000 0.776 223 G HN 0.765 nan 8.290 nan 0.000 0.654 224 A N 1.077 123.788 122.820 -0.183 0.000 1.986 224 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 224 A C 2.079 179.572 177.584 -0.151 0.000 1.171 224 A CA 2.425 54.349 52.037 -0.188 0.000 0.640 224 A CB -0.467 18.410 19.000 -0.204 0.000 0.811 224 A HN 2.010 nan 8.150 nan 0.000 0.451 225 N N -0.021 118.479 118.700 -0.335 0.000 2.421 225 N HA -0.038 4.701 4.740 -0.001 0.000 0.201 225 N C 0.644 176.112 175.510 -0.070 0.000 1.198 225 N CA 1.312 53.927 53.050 -0.725 0.000 0.838 225 N CB -0.893 37.181 38.487 -0.689 0.000 1.011 225 N HN 0.435 nan 8.380 nan 0.000 0.463 226 T N -6.248 108.434 114.554 0.213 0.000 3.129 226 T HA 0.201 4.550 4.350 -0.001 0.000 0.267 226 T C -0.191 174.660 174.700 0.252 0.000 1.018 226 T CA -0.583 61.683 62.100 0.276 0.000 0.903 226 T CB -0.682 68.296 68.868 0.185 0.000 1.067 226 T HN 0.210 nan 8.240 nan 0.000 0.549 227 W N 2.144 123.686 121.300 0.403 0.000 2.764 227 W HA 0.652 5.312 4.660 0.001 0.000 0.427 227 W C 1.091 177.850 176.519 0.399 0.000 0.896 227 W CA -1.211 56.341 57.345 0.345 0.000 2.307 227 W CB 0.168 29.739 29.460 0.185 0.000 1.192 227 W HN 0.374 nan 8.180 nan 0.000 0.731 228 G N -0.944 108.159 108.800 0.505 0.000 2.594 228 G HA2 0.145 4.104 3.960 -0.001 0.000 0.243 228 G HA3 0.145 4.104 3.960 -0.001 0.000 0.243 228 G C -0.454 174.644 174.900 0.329 0.000 1.229 228 G CA 0.053 45.289 45.100 0.228 0.000 0.843 228 G HN 0.359 nan 8.290 nan 0.000 0.578 229 Y N -1.480 118.802 120.300 -0.030 0.000 3.929 229 Y HA -0.227 4.322 4.550 -0.002 0.000 0.225 229 Y C 2.064 178.072 175.900 0.181 0.000 1.200 229 Y CA 0.117 58.198 58.100 -0.031 0.000 1.791 229 Y CB -1.886 36.474 38.460 -0.166 0.000 1.561 229 Y HN 0.587 nan 8.280 nan 0.000 0.657 230 c N -0.661 118.105 118.600 0.277 0.000 2.464 230 c HA 0.080 4.649 4.570 -0.001 0.000 0.278 230 c C 0.987 175.079 174.090 0.002 0.000 1.375 230 c CA 0.648 57.084 56.329 0.177 0.000 1.761 230 c CB -0.651 41.996 42.510 0.229 0.000 1.944 230 c HN 0.364 nan 8.230 nan 0.000 0.509 231 Y N 0.119 120.569 120.300 0.251 0.000 2.524 231 Y HA 0.377 4.928 4.550 0.002 0.000 0.344 231 Y C 0.959 176.990 175.900 0.218 0.000 1.012 231 Y CA -0.641 57.569 58.100 0.183 0.000 1.068 231 Y CB 1.106 39.599 38.460 0.055 0.000 1.249 231 Y HN 0.103 nan 8.280 nan 0.000 0.468 232 K N -0.000 120.570 120.400 0.283 0.000 2.373 232 K HA 0.273 4.592 4.320 -0.001 0.000 0.200 232 K C -0.519 176.130 176.600 0.082 0.000 1.054 232 K CA 0.180 56.582 56.287 0.192 0.000 1.065 232 K CB 0.828 33.096 32.500 -0.386 0.000 0.886 232 K HN 0.764 nan 8.250 nan 0.000 0.546 233 E N 0.084 120.326 120.200 0.071 0.000 2.437 233 E HA 0.498 4.847 4.350 -0.001 0.000 0.280 233 E C -1.339 175.233 176.600 -0.045 0.000 1.044 233 E CA -1.238 55.187 56.400 0.042 0.000 0.826 233 E CB 0.966 30.712 29.700 0.076 0.000 1.358 233 E HN 0.051 nan 8.360 nan 0.000 0.459 234 A N 1.172 123.939 122.820 -0.089 0.000 2.561 234 A HA 0.115 4.434 4.320 -0.001 0.000 0.234 234 A C 0.929 178.322 177.584 -0.318 0.000 1.055 234 A CA 0.100 52.002 52.037 -0.226 0.000 0.756 234 A CB -0.335 18.539 19.000 -0.210 0.000 0.986 234 A HN 0.625 nan 8.150 nan 0.000 0.505 235 I N 0.318 120.689 120.570 -0.333 0.000 2.277 235 I HA -0.071 4.098 4.170 -0.001 0.000 0.243 235 I C 0.705 176.648 176.117 -0.290 0.000 1.094 235 I CA 0.798 61.920 61.300 -0.297 0.000 1.393 235 I CB -0.131 37.694 38.000 -0.290 0.000 1.078 235 I HN 0.610 nan 8.210 nan 0.000 0.417 236 D N 1.856 122.101 120.400 -0.258 0.000 2.365 236 D HA 0.090 4.729 4.640 -0.001 0.000 0.237 236 D C 0.273 176.390 176.300 -0.306 0.000 1.190 236 D CA 0.215 54.082 54.000 -0.222 0.000 0.867 236 D CB 0.737 41.463 40.800 -0.124 0.000 1.050 236 D HN 0.123 nan 8.370 nan 0.000 0.491 237 K N 1.371 121.523 120.400 -0.413 0.000 2.414 237 K HA 0.044 4.363 4.320 -0.001 0.000 0.204 237 K C 1.627 178.055 176.600 -0.286 0.000 1.026 237 K CA -0.038 55.852 56.287 -0.661 0.000 1.108 237 K CB 0.547 32.451 32.500 -0.992 0.000 0.855 237 K HN 0.310 nan 8.250 nan 0.000 0.517 238 S N 0.327 115.954 115.700 -0.121 0.000 2.402 238 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 238 S C 0.795 175.505 174.600 0.183 0.000 1.021 238 S CA 0.675 58.876 58.200 0.002 0.000 0.974 238 S CB -0.052 63.137 63.200 -0.019 0.000 0.800 238 S HN 0.142 nan 8.310 nan 0.000 0.484 239 D N 2.601 123.111 120.400 0.184 0.000 2.274 239 D HA 0.329 4.968 4.640 -0.001 0.000 0.239 239 D C -1.928 174.571 176.300 0.331 0.000 1.104 239 D CA -2.399 51.673 54.000 0.121 0.000 0.840 239 D CB 1.921 42.625 40.800 -0.160 0.000 1.100 239 D HN 0.033 nan 8.370 nan 0.000 0.477 240 P HA -0.035 nan 4.420 nan 0.000 0.237 240 P C -0.508 176.793 177.300 0.002 0.000 1.178 240 P CA 0.359 63.438 63.100 -0.036 0.000 0.766 240 P CB -0.089 31.340 31.700 -0.453 0.000 0.876 241 H N -2.171 116.682 119.070 -0.362 0.000 2.677 241 H HA -0.160 4.395 4.556 -0.001 0.000 0.321 241 H C 0.184 175.263 175.328 -0.415 0.000 1.171 241 H CA 0.266 55.725 56.048 -0.981 0.000 1.139 241 H CB -2.490 26.519 29.762 -1.255 0.000 1.515 241 H HN 0.304 nan 8.280 nan 0.000 0.423 242 c N 1.700 120.331 118.600 0.050 0.000 2.281 242 c HA 0.393 4.963 4.570 -0.001 0.000 0.323 242 c C 0.231 174.580 174.090 0.432 0.000 1.270 242 c CA -0.844 55.640 56.329 0.258 0.000 1.559 242 c CB 0.356 42.957 42.510 0.153 0.000 2.239 242 c HN 0.648 nan 8.230 nan 0.000 0.488 243 D N 3.520 124.227 120.400 0.511 0.000 2.411 243 D HA 0.167 4.807 4.640 -0.001 0.000 0.225 243 D C 1.269 177.713 176.300 0.241 0.000 1.156 243 D CA 0.071 54.304 54.000 0.389 0.000 0.874 243 D CB 1.114 42.169 40.800 0.424 0.000 1.034 243 D HN 0.754 nan 8.370 nan 0.000 0.502 244 S N 2.480 118.283 115.700 0.173 0.000 2.595 244 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 244 S C 0.977 175.630 174.600 0.088 0.000 0.974 244 S CA 0.226 58.494 58.200 0.114 0.000 0.942 244 S CB -0.432 62.819 63.200 0.084 0.000 0.766 244 S HN 0.494 nan 8.310 nan 0.000 0.536 245 N N 1.286 120.042 118.700 0.093 0.000 2.314 245 N HA 0.196 4.935 4.740 -0.001 0.000 0.200 245 N C -0.822 174.720 175.510 0.055 0.000 1.135 245 N CA -0.151 52.933 53.050 0.056 0.000 0.835 245 N CB 0.025 38.534 38.487 0.036 0.000 0.989 245 N HN 0.354 nan 8.380 nan 0.000 0.478 246 N N 0.386 119.142 118.700 0.093 0.000 2.439 246 N HA 0.157 4.897 4.740 -0.001 0.000 0.249 246 N C 0.057 175.584 175.510 0.028 0.000 1.003 246 N CA -0.323 52.780 53.050 0.088 0.000 0.942 246 N CB 1.023 39.640 38.487 0.216 0.000 1.115 246 N HN -0.033 nan 8.380 nan 0.000 0.505 247 L N 1.845 123.046 121.223 -0.036 0.000 2.341 247 L HA 0.079 4.418 4.340 -0.001 0.000 0.214 247 L C 1.853 178.618 176.870 -0.175 0.000 1.115 247 L CA 1.207 56.002 54.840 -0.075 0.000 0.820 247 L CB -0.375 41.640 42.059 -0.074 0.000 0.944 247 L HN 0.621 nan 8.230 nan 0.000 0.452 248 E N -1.358 118.665 120.200 -0.295 0.000 2.072 248 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 248 E C 0.070 176.160 176.600 -0.850 0.000 0.982 248 E CA 1.099 57.070 56.400 -0.715 0.000 0.803 248 E CB -0.055 29.070 29.700 -0.958 0.000 0.755 248 E HN 0.476 nan 8.360 nan 0.000 0.453 249 W N 2.525 123.845 121.300 0.032 0.000 2.148 249 W HA 0.283 4.943 4.660 -0.000 0.000 0.288 249 W C -2.423 174.096 176.519 -0.000 0.000 0.920 249 W CA -2.205 55.150 57.345 0.016 0.000 1.904 249 W CB 0.897 30.376 29.460 0.033 0.000 2.083 249 W HN -0.124 nan 8.180 nan 0.000 0.398 250 P HA 0.079 nan 4.420 nan 0.000 0.271 250 P C 0.164 177.529 177.300 0.107 0.000 1.216 250 P CA -0.021 63.143 63.100 0.106 0.000 0.776 250 P CB 1.006 32.744 31.700 0.064 0.000 0.881 251 c N 2.678 121.339 118.600 0.102 0.000 2.653 251 c HA 0.405 4.974 4.570 -0.001 0.000 0.421 251 c C 1.359 175.538 174.090 0.148 0.000 1.334 251 c CA -0.232 56.193 56.329 0.159 0.000 1.885 251 c CB -0.587 42.030 42.510 0.178 0.000 2.645 251 c HN 0.599 nan 8.230 nan 0.000 0.601 252 A N 5.586 128.526 122.820 0.200 0.000 2.362 252 A HA 0.536 4.855 4.320 -0.001 0.000 0.276 252 A C -2.135 175.449 177.584 -0.000 0.000 1.153 252 A CA -0.978 51.110 52.037 0.086 0.000 0.813 252 A CB -0.279 18.771 19.000 0.083 0.000 1.081 252 A HN 0.743 nan 8.150 nan 0.000 0.507 253 P HA 0.141 nan 4.420 nan 0.000 0.260 253 P C 1.067 178.312 177.300 -0.091 0.000 1.172 253 P CA 2.041 65.112 63.100 -0.049 0.000 0.760 253 P CB 0.387 32.073 31.700 -0.024 0.000 0.773 254 G N 1.287 109.997 108.800 -0.151 0.000 2.155 254 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 254 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 254 G C 0.134 174.894 174.900 -0.233 0.000 0.983 254 G CA 0.016 45.016 45.100 -0.166 0.000 0.676 254 G HN 0.481 nan 8.290 nan 0.000 0.528 255 K N -0.636 119.538 120.400 -0.376 0.000 2.118 255 K HA 0.781 5.100 4.320 -0.001 0.000 0.254 255 K C -0.473 175.577 176.600 -0.916 0.000 0.961 255 K CA -0.823 55.168 56.287 -0.493 0.000 0.876 255 K CB 1.098 33.293 32.500 -0.507 0.000 1.077 255 K HN 0.083 nan 8.250 nan 0.000 0.440 256 F N 0.895 120.355 119.950 -0.816 0.000 2.507 256 F HA 0.282 4.809 4.527 -0.000 0.000 0.325 256 F C 0.066 175.118 175.800 -1.247 0.000 1.116 256 F CA -0.696 56.839 58.000 -0.775 0.000 0.930 256 F CB 1.242 40.002 39.000 -0.399 0.000 1.146 256 F HN 0.385 nan 8.300 nan 0.000 0.447 257 Y N 2.617 122.623 120.300 -0.489 0.000 2.781 257 Y HA 0.209 4.758 4.550 -0.001 0.000 0.326 257 Y C -0.206 175.310 175.900 -0.641 0.000 1.019 257 Y CA -1.450 56.196 58.100 -0.758 0.000 1.372 257 Y CB -0.923 37.155 38.460 -0.638 0.000 1.260 257 Y HN 0.424 nan 8.280 nan 0.000 0.546 258 Y N -1.416 118.667 120.300 -0.360 0.000 2.258 258 Y HA 0.611 5.160 4.550 -0.002 0.000 0.345 258 Y C 1.120 176.836 175.900 -0.306 0.000 1.303 258 Y CA -1.990 55.732 58.100 -0.630 0.000 1.537 258 Y CB 0.002 38.268 38.460 -0.323 0.000 1.383 258 Y HN 0.232 nan 8.280 nan 0.000 0.606 259 G N 1.570 110.352 108.800 -0.028 0.000 2.305 259 G HA2 0.360 4.319 3.960 -0.001 0.000 0.243 259 G HA3 0.360 4.319 3.960 -0.001 0.000 0.243 259 G C -0.441 174.537 174.900 0.129 0.000 1.288 259 G CA -0.716 44.396 45.100 0.020 0.000 0.901 259 G HN 0.677 nan 8.290 nan 0.000 0.516 260 R N 1.353 121.909 120.500 0.093 0.000 2.673 260 R HA 0.656 4.996 4.340 -0.001 0.000 0.281 260 R C 0.323 176.652 176.300 0.049 0.000 0.991 260 R CA 0.055 56.215 56.100 0.100 0.000 0.896 260 R CB 2.140 32.531 30.300 0.151 0.000 1.201 260 R HN 1.286 nan 8.270 nan 0.000 0.457 261 G N 2.513 111.374 108.800 0.101 0.000 2.828 261 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.463 261 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.463 261 G C -2.128 172.754 174.900 -0.030 0.000 1.394 261 G CA -0.930 44.253 45.100 0.140 0.000 0.862 261 G HN 0.438 nan 8.290 nan 0.000 0.540 262 P HA -0.018 nan 4.420 nan 0.000 0.221 262 P C 1.631 178.687 177.300 -0.407 0.000 1.145 262 P CA 1.861 64.651 63.100 -0.516 0.000 0.795 262 P CB 0.074 31.475 31.700 -0.499 0.000 0.775 263 M N -2.187 117.261 119.600 -0.254 0.000 2.356 263 M HA 0.277 4.757 4.480 -0.001 0.000 0.262 263 M C 0.073 176.213 176.300 -0.266 0.000 1.097 263 M CA -0.008 55.116 55.300 -0.294 0.000 0.991 263 M CB -0.398 32.033 32.600 -0.283 0.000 1.450 263 M HN -0.273 nan 8.290 nan 0.000 0.495 264 M N 0.801 120.293 119.600 -0.180 0.000 2.212 264 M HA -0.223 4.256 4.480 -0.001 0.000 0.193 264 M C -0.557 175.679 176.300 -0.107 0.000 0.493 264 M CA 0.303 55.531 55.300 -0.120 0.000 0.427 264 M CB -2.570 29.957 32.600 -0.122 0.000 1.120 264 M HN 0.276 nan 8.290 nan 0.000 0.929 265 L N 1.590 122.741 121.223 -0.120 0.000 2.601 265 L HA 0.132 4.472 4.340 -0.001 0.000 0.277 265 L C 0.802 177.666 176.870 -0.010 0.000 1.219 265 L CA 1.096 55.853 54.840 -0.138 0.000 0.915 265 L CB 0.543 42.389 42.059 -0.355 0.000 1.160 265 L HN 0.574 nan 8.230 nan 0.000 0.494 266 S N 2.779 118.543 115.700 0.106 0.000 2.564 266 S HA 0.821 5.291 4.470 -0.001 0.000 0.274 266 S C -1.616 173.130 174.600 0.243 0.000 1.124 266 S CA -0.699 57.586 58.200 0.140 0.000 0.869 266 S CB 0.712 63.860 63.200 -0.087 0.000 1.105 266 S HN 0.717 nan 8.310 nan 0.000 0.472 267 W N 1.500 122.823 121.300 0.037 0.000 3.078 267 W HA -0.158 4.501 4.660 -0.000 0.000 0.403 267 W C 0.892 177.139 176.519 -0.453 0.000 1.276 267 W CA 0.318 57.479 57.345 -0.307 0.000 0.459 267 W CB -0.913 27.962 29.460 -0.975 0.000 2.859 267 W HN 0.979 nan 8.180 nan 0.000 0.416 268 N N 1.356 119.807 118.700 -0.415 0.000 2.149 268 N HA -0.273 4.466 4.740 -0.001 0.000 0.188 268 N C 1.314 176.670 175.510 -0.257 0.000 1.019 268 N CA 2.555 55.181 53.050 -0.707 0.000 0.857 268 N CB -0.827 37.326 38.487 -0.556 0.000 0.997 268 N HN 0.751 nan 8.380 nan 0.000 0.426 269 Y N -0.504 119.829 120.300 0.054 0.000 2.616 269 Y HA 0.302 4.851 4.550 -0.001 0.000 0.296 269 Y C 1.482 177.308 175.900 -0.125 0.000 1.154 269 Y CA -0.101 58.004 58.100 0.009 0.000 1.325 269 Y CB -0.581 37.983 38.460 0.174 0.000 1.007 269 Y HN -0.065 nan 8.280 nan 0.000 0.542 270 N N -0.749 117.921 118.700 -0.050 0.000 2.499 270 N HA -0.053 4.686 4.740 -0.001 0.000 0.182 270 N C 1.227 176.546 175.510 -0.317 0.000 1.034 270 N CA 0.727 53.765 53.050 -0.021 0.000 0.882 270 N CB -0.541 38.049 38.487 0.172 0.000 1.125 270 N HN 0.362 nan 8.380 nan 0.000 0.436 271 Y N 1.771 121.853 120.300 -0.363 0.000 2.274 271 Y HA -0.064 4.485 4.550 -0.002 0.000 0.290 271 Y C 2.498 178.086 175.900 -0.520 0.000 1.145 271 Y CA 1.377 59.252 58.100 -0.376 0.000 1.203 271 Y CB -0.726 37.606 38.460 -0.212 0.000 0.984 271 Y HN 0.065 nan 8.280 nan 0.000 0.533 272 G N 0.670 109.153 108.800 -0.528 0.000 2.484 272 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 272 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 272 G C -0.456 173.697 174.900 -1.246 0.000 1.219 272 G CA 1.055 45.645 45.100 -0.849 0.000 0.791 272 G HN 0.284 nan 8.290 nan 0.000 0.550 273 P HA -0.079 nan 4.420 nan 0.000 0.218 273 P C 2.186 179.065 177.300 -0.702 0.000 1.149 273 P CA 1.079 63.690 63.100 -0.815 0.000 0.817 273 P CB -0.251 31.251 31.700 -0.330 0.000 0.785 274 C N 0.301 118.839 119.300 -1.269 0.000 2.432 274 C HA -0.006 4.453 4.460 -0.001 0.000 0.277 274 C C 3.088 177.580 174.990 -0.829 0.000 1.249 274 C CA 1.795 59.702 59.018 -1.852 0.000 1.725 274 C CB -1.923 24.770 27.740 -1.746 0.000 2.028 274 C HN 0.276 nan 8.230 nan 0.000 0.477 275 G N -0.128 108.357 108.800 -0.525 0.000 2.446 275 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 275 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 275 G C 1.864 176.664 174.900 -0.165 0.000 1.168 275 G CA 0.898 45.847 45.100 -0.251 0.000 0.771 275 G HN 0.707 nan 8.290 nan 0.000 0.551 276 R N 0.392 120.800 120.500 -0.155 0.000 2.083 276 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 276 R C 1.841 178.136 176.300 -0.008 0.000 1.137 276 R CA 1.925 58.020 56.100 -0.008 0.000 0.951 276 R CB -0.338 30.033 30.300 0.118 0.000 0.851 276 R HN 0.204 nan 8.270 nan 0.000 0.434 277 D N 0.182 120.558 120.400 -0.041 0.000 2.269 277 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 277 D C 1.633 177.949 176.300 0.025 0.000 0.963 277 D CA 0.794 54.837 54.000 0.072 0.000 0.864 277 D CB 0.143 41.137 40.800 0.324 0.000 0.936 277 D HN 0.328 nan 8.370 nan 0.000 0.505 278 L N -0.824 120.365 121.223 -0.057 0.000 2.585 278 L HA 0.241 4.580 4.340 -0.001 0.000 0.226 278 L C 1.126 177.968 176.870 -0.046 0.000 1.113 278 L CA 0.153 54.964 54.840 -0.049 0.000 0.876 278 L CB 0.121 42.156 42.059 -0.040 0.000 1.072 278 L HN 0.010 nan 8.230 nan 0.000 0.468 279 G N 1.566 110.344 108.800 -0.036 0.000 2.272 279 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.280 279 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.280 279 G C -0.328 174.564 174.900 -0.014 0.000 1.067 279 G CA 0.078 45.168 45.100 -0.018 0.000 0.902 279 G HN 0.229 nan 8.290 nan 0.000 0.500 280 L N -1.203 120.008 121.223 -0.020 0.000 2.388 280 L HA 0.484 4.824 4.340 -0.001 0.000 0.264 280 L C 0.451 177.322 176.870 0.001 0.000 0.998 280 L CA -0.988 53.848 54.840 -0.007 0.000 0.817 280 L CB 1.865 43.919 42.059 -0.009 0.000 1.338 280 L HN 0.080 nan 8.230 nan 0.000 0.414 281 E N 2.853 123.065 120.200 0.021 0.000 2.261 281 E HA 0.128 4.477 4.350 -0.001 0.000 0.308 281 E C 0.874 177.506 176.600 0.053 0.000 1.400 281 E CA -0.093 56.330 56.400 0.037 0.000 1.542 281 E CB 0.327 30.051 29.700 0.039 0.000 1.369 281 E HN 0.541 nan 8.360 nan 0.000 0.493 282 L N 0.377 121.629 121.223 0.049 0.000 2.093 282 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 282 L C 2.178 179.159 176.870 0.185 0.000 1.085 282 L CA 0.515 55.425 54.840 0.118 0.000 0.755 282 L CB -0.238 41.873 42.059 0.088 0.000 0.904 282 L HN 0.376 nan 8.230 nan 0.000 0.435 283 L N 0.070 121.373 121.223 0.133 0.000 2.046 283 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 283 L C 2.543 179.538 176.870 0.208 0.000 1.077 283 L CA 1.809 56.750 54.840 0.169 0.000 0.747 283 L CB -0.548 41.577 42.059 0.110 0.000 0.896 283 L HN 0.105 nan 8.230 nan 0.000 0.432 284 K N -0.281 120.192 120.400 0.122 0.000 2.167 284 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 284 K C 0.203 176.823 176.600 0.033 0.000 1.052 284 K CA 0.796 57.130 56.287 0.078 0.000 0.956 284 K CB -0.284 32.251 32.500 0.058 0.000 0.735 284 K HN 0.429 nan 8.250 nan 0.000 0.451 285 N N 1.047 119.769 118.700 0.037 0.000 2.765 285 N HA 0.104 4.843 4.740 -0.001 0.000 0.277 285 N C -2.256 173.259 175.510 0.008 0.000 1.750 285 N CA -1.020 52.033 53.050 0.005 0.000 0.827 285 N CB 1.350 39.848 38.487 0.019 0.000 1.200 285 N HN -0.091 nan 8.380 nan 0.000 0.494 286 P HA -0.148 nan 4.420 nan 0.000 0.220 286 P C 0.572 177.861 177.300 -0.019 0.000 1.148 286 P CA 1.148 64.210 63.100 -0.064 0.000 0.803 286 P CB 0.454 31.828 31.700 -0.543 0.000 0.782 287 D N -0.055 120.296 120.400 -0.081 0.000 2.351 287 D HA -0.102 4.537 4.640 -0.001 0.000 0.216 287 D C 1.814 178.130 176.300 0.027 0.000 0.968 287 D CA 0.546 54.520 54.000 -0.043 0.000 0.899 287 D CB -0.494 40.276 40.800 -0.050 0.000 0.907 287 D HN 0.014 nan 8.370 nan 0.000 0.514 288 V N -1.865 118.080 119.914 0.051 0.000 2.720 288 V HA -0.096 4.023 4.120 -0.001 0.000 0.256 288 V C 2.126 178.289 176.094 0.115 0.000 1.082 288 V CA 1.543 63.889 62.300 0.077 0.000 1.101 288 V CB -1.052 30.813 31.823 0.070 0.000 0.693 288 V HN 0.151 nan 8.190 nan 0.000 0.479 289 A N 1.121 124.018 122.820 0.129 0.000 2.168 289 A HA 0.051 4.370 4.320 -0.001 0.000 0.215 289 A C 2.217 179.899 177.584 0.162 0.000 1.152 289 A CA 1.454 53.581 52.037 0.151 0.000 0.716 289 A CB -0.508 18.580 19.000 0.147 0.000 0.794 289 A HN 0.963 nan 8.150 nan 0.000 0.465 290 S N -1.477 114.285 115.700 0.104 0.000 2.629 290 S HA 0.109 4.578 4.470 -0.001 0.000 0.236 290 S C 1.262 175.836 174.600 -0.043 0.000 1.010 290 S CA 0.546 58.737 58.200 -0.014 0.000 0.981 290 S CB -0.140 63.015 63.200 -0.074 0.000 0.919 290 S HN 0.698 nan 8.310 nan 0.000 0.514 291 S N 0.353 116.135 115.700 0.137 0.000 2.506 291 S HA 0.210 4.680 4.470 -0.001 0.000 0.219 291 S C 0.067 174.863 174.600 0.326 0.000 1.031 291 S CA -0.087 58.220 58.200 0.179 0.000 0.911 291 S CB 0.054 63.311 63.200 0.094 0.000 0.812 291 S HN 0.348 nan 8.310 nan 0.000 0.497 292 D N 2.154 122.737 120.400 0.305 0.000 2.471 292 D HA 0.396 5.035 4.640 -0.001 0.000 0.245 292 D C -2.128 174.223 176.300 0.086 0.000 1.116 292 D CA -2.221 51.877 54.000 0.163 0.000 0.853 292 D CB 2.353 43.221 40.800 0.113 0.000 1.123 292 D HN -0.020 nan 8.370 nan 0.000 0.540 293 P HA -0.103 nan 4.420 nan 0.000 0.219 293 P C 1.614 178.958 177.300 0.074 0.000 1.150 293 P CA 0.347 63.148 63.100 -0.498 0.000 0.814 293 P CB 0.653 31.879 31.700 -0.790 0.000 0.787 294 V N 0.600 120.575 119.914 0.102 0.000 2.295 294 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 294 V C 2.677 178.904 176.094 0.221 0.000 1.049 294 V CA 1.619 64.033 62.300 0.189 0.000 1.024 294 V CB -1.059 30.822 31.823 0.096 0.000 0.648 294 V HN 0.002 nan 8.190 nan 0.000 0.447 295 I N 0.370 121.037 120.570 0.163 0.000 2.226 295 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 295 I C 2.683 178.923 176.117 0.206 0.000 1.100 295 I CA 1.418 62.815 61.300 0.162 0.000 1.374 295 I CB -0.632 37.440 38.000 0.121 0.000 1.057 295 I HN 0.303 nan 8.210 nan 0.000 0.413 296 A N 0.930 123.890 122.820 0.234 0.000 1.865 296 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 296 A C 2.184 179.927 177.584 0.264 0.000 1.191 296 A CA 1.625 53.816 52.037 0.258 0.000 0.623 296 A CB -1.142 18.085 19.000 0.378 0.000 0.826 296 A HN 0.346 nan 8.150 nan 0.000 0.444 297 F N 0.105 120.268 119.950 0.355 0.000 2.134 297 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 297 F C 2.444 178.376 175.800 0.220 0.000 1.097 297 F CA 1.708 59.912 58.000 0.340 0.000 1.264 297 F CB -0.066 39.158 39.000 0.374 0.000 1.001 297 F HN 0.133 nan 8.300 nan 0.000 0.479 298 K N -0.206 120.432 120.400 0.397 0.000 2.103 298 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 298 K C 2.119 178.912 176.600 0.323 0.000 1.048 298 K CA 1.978 58.493 56.287 0.379 0.000 0.930 298 K CB -0.671 32.037 32.500 0.347 0.000 0.716 298 K HN 0.387 nan 8.250 nan 0.000 0.444 299 T N -0.949 113.751 114.554 0.244 0.000 2.788 299 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 299 T C 2.082 176.961 174.700 0.298 0.000 1.044 299 T CA 1.113 63.335 62.100 0.203 0.000 1.139 299 T CB -0.166 68.722 68.868 0.034 0.000 0.867 299 T HN 0.172 nan 8.240 nan 0.000 0.454 300 A N 1.395 124.365 122.820 0.249 0.000 1.897 300 A HA 0.256 4.575 4.320 -0.001 0.000 0.215 300 A C 2.376 180.138 177.584 0.297 0.000 1.181 300 A CA 1.075 53.274 52.037 0.270 0.000 0.620 300 A CB -0.656 18.520 19.000 0.294 0.000 0.821 300 A HN 0.580 nan 8.150 nan 0.000 0.443 301 I N -2.346 118.217 120.570 -0.012 0.000 2.353 301 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 301 I C 2.358 178.050 176.117 -0.707 0.000 1.119 301 I CA 1.227 62.111 61.300 -0.692 0.000 1.417 301 I CB -0.329 36.847 38.000 -1.373 0.000 1.078 301 I HN 0.705 nan 8.210 nan 0.000 0.421 302 W N 1.790 122.788 121.300 -0.504 0.000 2.318 302 W HA -0.326 4.333 4.660 -0.002 0.000 0.313 302 W C 2.347 178.850 176.519 -0.027 0.000 1.221 302 W CA 1.631 58.903 57.345 -0.121 0.000 1.266 302 W CB -0.629 28.906 29.460 0.125 0.000 1.150 302 W HN 0.106 nan 8.180 nan 0.000 0.496 303 F N 0.095 120.020 119.950 -0.043 0.000 2.095 303 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 303 F C 2.388 178.023 175.800 -0.275 0.000 1.104 303 F CA 2.528 60.353 58.000 -0.291 0.000 1.232 303 F CB -1.008 38.028 39.000 0.060 0.000 0.987 303 F HN 0.087 nan 8.300 nan 0.000 0.475 304 W N 0.321 121.598 121.300 -0.039 0.000 2.342 304 W HA -0.226 4.435 4.660 0.001 0.000 0.297 304 W C 1.560 177.953 176.519 -0.209 0.000 1.213 304 W CA 1.250 58.570 57.345 -0.040 0.000 1.251 304 W CB -0.138 29.350 29.460 0.048 0.000 1.136 304 W HN 0.047 nan 8.180 nan 0.000 0.526 305 M N 0.115 119.587 119.600 -0.213 0.000 2.502 305 M HA 0.079 4.558 4.480 -0.001 0.000 0.243 305 M C 0.041 176.128 176.300 -0.354 0.000 1.130 305 M CA 0.880 56.031 55.300 -0.248 0.000 1.055 305 M CB -0.851 31.616 32.600 -0.221 0.000 1.457 305 M HN -0.357 nan 8.290 nan 0.000 0.488 306 T N 2.676 116.866 114.554 -0.607 0.000 2.770 306 T HA 0.455 4.804 4.350 -0.001 0.000 0.283 306 T C -2.450 171.891 174.700 -0.599 0.000 0.988 306 T CA -1.252 60.451 62.100 -0.662 0.000 0.957 306 T CB 1.827 69.998 68.868 -1.162 0.000 0.930 306 T HN -0.013 nan 8.240 nan 0.000 0.443 307 P HA 0.292 nan 4.420 nan 0.000 0.274 307 P C -0.701 176.400 177.300 -0.331 0.000 1.231 307 P CA -0.489 62.399 63.100 -0.353 0.000 0.790 307 P CB 0.537 32.108 31.700 -0.214 0.000 0.951 308 Q N 0.791 120.390 119.800 -0.334 0.000 2.786 308 Q HA 0.495 4.835 4.340 -0.001 0.000 0.240 308 Q C -0.810 175.066 176.000 -0.208 0.000 0.928 308 Q CA -0.621 55.039 55.803 -0.240 0.000 0.721 308 Q CB 1.661 30.241 28.738 -0.264 0.000 1.318 308 Q HN 0.534 nan 8.270 nan 0.000 0.474 309 A N 2.923 125.661 122.820 -0.137 0.000 2.561 309 A HA 0.158 4.477 4.320 -0.001 0.000 0.234 309 A C -0.988 176.547 177.584 -0.082 0.000 1.055 309 A CA -0.521 51.454 52.037 -0.103 0.000 0.756 309 A CB -0.079 18.893 19.000 -0.046 0.000 0.986 309 A HN 0.534 nan 8.150 nan 0.000 0.505 310 P HA 0.050 nan 4.420 nan 0.000 0.245 310 P C -0.235 176.965 177.300 -0.166 0.000 1.212 310 P CA 0.419 63.511 63.100 -0.013 0.000 0.774 310 P CB 0.074 31.846 31.700 0.121 0.000 0.999 311 K N 2.368 122.520 120.400 -0.414 0.000 2.339 311 K HA 0.227 4.546 4.320 -0.001 0.000 0.286 311 K C -2.042 174.193 176.600 -0.607 0.000 1.050 311 K CA -1.652 54.115 56.287 -0.866 0.000 0.956 311 K CB 0.395 32.401 32.500 -0.823 0.000 0.990 311 K HN 0.176 nan 8.250 nan 0.000 0.475 312 P HA 0.005 nan 4.420 nan 0.000 0.289 312 P C -0.578 176.390 177.300 -0.552 0.000 1.299 312 P CA -0.567 62.237 63.100 -0.494 0.000 0.766 312 P CB 0.576 31.905 31.700 -0.619 0.000 1.226 313 S N -1.345 114.098 115.700 -0.428 0.000 2.601 313 S HA 0.105 4.574 4.470 -0.001 0.000 0.271 313 S C 1.423 175.690 174.600 -0.555 0.000 1.305 313 S CA -0.552 57.362 58.200 -0.477 0.000 1.022 313 S CB -0.379 62.620 63.200 -0.336 0.000 0.940 313 S HN 0.516 nan 8.310 nan 0.000 0.525 314 C N 1.356 120.211 119.300 -0.743 0.000 2.413 314 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 314 C C 2.521 176.988 174.990 -0.871 0.000 1.265 314 C CA 1.527 59.925 59.018 -1.033 0.000 1.752 314 C CB -2.069 24.559 27.740 -1.853 0.000 1.998 314 C HN 1.141 nan 8.230 nan 0.000 0.489 315 H N 1.377 119.958 119.070 -0.815 0.000 2.319 315 H HA -0.144 4.411 4.556 -0.001 0.000 0.297 315 H C 1.683 176.953 175.328 -0.098 0.000 1.097 315 H CA 2.255 58.166 56.048 -0.229 0.000 1.285 315 H CB -0.328 29.410 29.762 -0.040 0.000 1.368 315 H HN 0.363 nan 8.280 nan 0.000 0.495 316 D N -0.629 119.675 120.400 -0.160 0.000 2.144 316 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 316 D C 2.445 178.722 176.300 -0.037 0.000 0.978 316 D CA 1.111 55.056 54.000 -0.092 0.000 0.833 316 D CB -0.220 40.583 40.800 0.004 0.000 0.961 316 D HN 0.287 nan 8.370 nan 0.000 0.470 317 V N 0.818 120.656 119.914 -0.127 0.000 2.261 317 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 317 V C 2.377 178.485 176.094 0.023 0.000 1.047 317 V CA 1.051 63.334 62.300 -0.029 0.000 1.015 317 V CB -0.276 31.397 31.823 -0.251 0.000 0.642 317 V HN 0.119 nan 8.190 nan 0.000 0.446 318 I N 0.912 121.461 120.570 -0.035 0.000 2.676 318 I HA -0.128 4.041 4.170 -0.001 0.000 0.259 318 I C 2.113 178.261 176.117 0.051 0.000 1.194 318 I CA 1.741 63.087 61.300 0.077 0.000 1.473 318 I CB -0.152 37.979 38.000 0.219 0.000 1.096 318 I HN 0.518 nan 8.210 nan 0.000 0.443 319 T N -3.891 110.629 114.554 -0.057 0.000 3.145 319 T HA 0.166 4.515 4.350 -0.001 0.000 0.255 319 T C 0.466 175.153 174.700 -0.021 0.000 1.039 319 T CA 0.067 62.117 62.100 -0.083 0.000 0.928 319 T CB -0.276 68.427 68.868 -0.275 0.000 1.029 319 T HN 0.283 nan 8.240 nan 0.000 0.554 320 D N 1.089 121.509 120.400 0.034 0.000 2.945 320 D HA -0.164 4.476 4.640 -0.001 0.000 0.225 320 D C 0.827 177.158 176.300 0.053 0.000 1.158 320 D CA 0.917 54.954 54.000 0.061 0.000 0.805 320 D CB -1.387 39.440 40.800 0.046 0.000 1.098 320 D HN 0.612 nan 8.370 nan 0.000 0.426 321 Q N -1.629 118.207 119.800 0.062 0.000 2.391 321 Q HA 0.029 4.368 4.340 -0.001 0.000 0.211 321 Q C 0.824 176.898 176.000 0.122 0.000 0.908 321 Q CA 0.029 55.871 55.803 0.065 0.000 0.920 321 Q CB 0.568 29.334 28.738 0.046 0.000 1.056 321 Q HN 0.483 nan 8.270 nan 0.000 0.523 322 W N 3.430 124.707 121.300 -0.038 0.000 2.316 322 W HA 0.130 4.790 4.660 -0.001 0.000 0.311 322 W C -0.517 175.997 176.519 -0.008 0.000 1.217 322 W CA -0.522 56.806 57.345 -0.028 0.000 1.199 322 W CB 0.659 30.095 29.460 -0.041 0.000 1.202 322 W HN -0.073 nan 8.180 nan 0.000 0.528 323 E N 7.238 127.038 120.200 -0.665 0.000 2.171 323 E HA 0.445 4.794 4.350 -0.001 0.000 0.271 323 E C -2.474 173.362 176.600 -1.273 0.000 0.916 323 E CA -2.402 53.543 56.400 -0.758 0.000 0.774 323 E CB 1.432 30.914 29.700 -0.363 0.000 1.128 323 E HN 0.161 nan 8.360 nan 0.000 0.403 324 P HA -0.045 nan 4.420 nan 0.000 0.271 324 P C -0.118 176.947 177.300 -0.391 0.000 1.216 324 P CA -0.144 62.409 63.100 -0.911 0.000 0.771 324 P CB 1.114 32.508 31.700 -0.511 0.000 0.864 325 S N 1.715 117.307 115.700 -0.181 0.000 2.655 325 S HA 0.403 4.872 4.470 -0.001 0.000 0.265 325 S C 1.604 176.173 174.600 -0.051 0.000 1.240 325 S CA -0.063 58.090 58.200 -0.078 0.000 0.986 325 S CB 0.395 63.600 63.200 0.009 0.000 0.985 325 S HN 0.486 nan 8.310 nan 0.000 0.562 326 A N 0.924 123.724 122.820 -0.034 0.000 1.940 326 A HA 0.081 4.401 4.320 -0.001 0.000 0.219 326 A C 2.381 179.959 177.584 -0.011 0.000 1.176 326 A CA 1.993 54.014 52.037 -0.025 0.000 0.631 326 A CB -1.747 17.241 19.000 -0.020 0.000 0.814 326 A HN 1.333 nan 8.150 nan 0.000 0.446 327 A N -0.065 122.759 122.820 0.006 0.000 1.933 327 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 327 A C 1.778 179.365 177.584 0.005 0.000 1.175 327 A CA 1.769 53.812 52.037 0.011 0.000 0.628 327 A CB -0.492 18.526 19.000 0.030 0.000 0.814 327 A HN 0.497 nan 8.150 nan 0.000 0.444 328 D N 0.184 120.604 120.400 0.032 0.000 2.097 328 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 328 D C 1.957 178.262 176.300 0.008 0.000 0.984 328 D CA 1.001 55.028 54.000 0.044 0.000 0.826 328 D CB -0.298 40.612 40.800 0.183 0.000 0.973 328 D HN 0.323 nan 8.370 nan 0.000 0.460 329 I N 1.320 121.884 120.570 -0.010 0.000 2.163 329 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 329 I C 2.323 178.430 176.117 -0.016 0.000 1.085 329 I CA 1.015 62.304 61.300 -0.019 0.000 1.347 329 I CB -1.168 36.812 38.000 -0.033 0.000 1.044 329 I HN -0.105 nan 8.210 nan 0.000 0.408 330 S N 0.950 116.639 115.700 -0.018 0.000 2.419 330 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 330 S C 1.889 176.474 174.600 -0.026 0.000 1.019 330 S CA 1.225 59.414 58.200 -0.019 0.000 0.982 330 S CB -0.230 62.960 63.200 -0.016 0.000 0.789 330 S HN 0.572 nan 8.310 nan 0.000 0.490 331 A N 0.056 122.853 122.820 -0.039 0.000 2.308 331 A HA 0.550 4.869 4.320 -0.001 0.000 0.217 331 A C 1.581 179.129 177.584 -0.060 0.000 1.216 331 A CA 0.581 52.581 52.037 -0.063 0.000 0.864 331 A CB -0.605 18.329 19.000 -0.110 0.000 0.902 331 A HN 0.793 nan 8.150 nan 0.000 0.499 332 G N -0.116 108.664 108.800 -0.032 0.000 2.148 332 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 332 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 332 G C 0.296 175.195 174.900 -0.001 0.000 0.981 332 G CA 0.288 45.379 45.100 -0.014 0.000 0.670 332 G HN 0.597 nan 8.290 nan 0.000 0.528 333 R N 0.271 120.768 120.500 -0.005 0.000 2.608 333 R HA 0.479 4.818 4.340 -0.001 0.000 0.277 333 R C 0.444 176.878 176.300 0.224 0.000 1.341 333 R CA -0.067 56.065 56.100 0.054 0.000 1.199 333 R CB 0.186 30.447 30.300 -0.066 0.000 1.156 333 R HN 0.338 nan 8.270 nan 0.000 0.558 334 L N 3.289 124.622 121.223 0.184 0.000 2.352 334 L HA 0.485 4.824 4.340 -0.001 0.000 0.269 334 L C -2.051 175.004 176.870 0.309 0.000 1.034 334 L CA -2.784 52.178 54.840 0.202 0.000 0.806 334 L CB 1.322 43.443 42.059 0.103 0.000 1.244 334 L HN 0.157 nan 8.230 nan 0.000 0.447 335 P HA 0.161 nan 4.420 nan 0.000 0.262 335 P C -0.168 177.268 177.300 0.226 0.000 1.182 335 P CA 0.318 63.642 63.100 0.374 0.000 0.761 335 P CB 0.556 32.426 31.700 0.283 0.000 0.795 336 G N 1.692 110.607 108.800 0.191 0.000 2.315 336 G HA2 0.013 3.973 3.960 -0.001 0.000 0.294 336 G HA3 0.013 3.973 3.960 -0.001 0.000 0.294 336 G C -0.692 174.306 174.900 0.163 0.000 1.300 336 G CA -0.564 44.647 45.100 0.185 0.000 0.843 336 G HN 0.277 nan 8.290 nan 0.000 0.527 337 Y N 1.044 121.364 120.300 0.035 0.000 2.352 337 Y HA 0.069 4.618 4.550 -0.002 0.000 0.292 337 Y C 2.536 178.415 175.900 -0.035 0.000 1.136 337 Y CA 2.949 61.001 58.100 -0.081 0.000 1.227 337 Y CB -0.234 38.115 38.460 -0.185 0.000 0.991 337 Y HN 0.626 nan 8.280 nan 0.000 0.545 338 G N -0.632 108.220 108.800 0.086 0.000 2.446 338 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 338 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 338 G C 1.767 176.633 174.900 -0.057 0.000 1.168 338 G CA 1.392 46.497 45.100 0.009 0.000 0.771 338 G HN 0.327 nan 8.290 nan 0.000 0.551 339 V N 1.053 120.948 119.914 -0.031 0.000 2.490 339 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 339 V C 2.772 178.796 176.094 -0.116 0.000 1.061 339 V CA 1.470 63.744 62.300 -0.044 0.000 1.064 339 V CB -0.303 31.472 31.823 -0.080 0.000 0.670 339 V HN 0.416 nan 8.190 nan 0.000 0.461 340 I N -0.348 120.088 120.570 -0.225 0.000 2.202 340 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 340 I C 2.534 178.486 176.117 -0.275 0.000 1.091 340 I CA 1.750 62.859 61.300 -0.319 0.000 1.368 340 I CB -0.712 37.062 38.000 -0.376 0.000 1.058 340 I HN 0.284 nan 8.210 nan 0.000 0.410 341 T N 0.643 114.990 114.554 -0.344 0.000 2.699 341 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 341 T C 1.836 176.485 174.700 -0.084 0.000 1.036 341 T CA 1.678 63.639 62.100 -0.232 0.000 1.147 341 T CB -0.415 68.314 68.868 -0.232 0.000 0.862 341 T HN 0.297 nan 8.240 nan 0.000 0.446 342 N N 1.066 119.746 118.700 -0.034 0.000 2.084 342 N HA -0.024 4.715 4.740 -0.001 0.000 0.190 342 N C 1.840 177.444 175.510 0.156 0.000 1.030 342 N CA 1.131 54.231 53.050 0.082 0.000 0.849 342 N CB -0.393 38.156 38.487 0.103 0.000 1.012 342 N HN 0.404 nan 8.380 nan 0.000 0.423 343 I N 0.524 121.122 120.570 0.047 0.000 2.208 343 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 343 I C 2.092 178.224 176.117 0.025 0.000 1.097 343 I CA 0.882 62.106 61.300 -0.125 0.000 1.363 343 I CB -0.141 37.654 38.000 -0.340 0.000 1.051 343 I HN 0.109 nan 8.210 nan 0.000 0.413 344 I N -0.231 120.375 120.570 0.060 0.000 2.202 344 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 344 I C 1.593 177.764 176.117 0.090 0.000 1.091 344 I CA 1.623 62.998 61.300 0.124 0.000 1.368 344 I CB -0.079 37.936 38.000 0.025 0.000 1.058 344 I HN 0.313 nan 8.210 nan 0.000 0.410 345 N N -0.436 118.299 118.700 0.059 0.000 2.453 345 N HA 0.063 4.802 4.740 -0.001 0.000 0.267 345 N C 1.261 176.807 175.510 0.059 0.000 1.482 345 N CA 0.275 53.365 53.050 0.067 0.000 0.841 345 N CB 0.453 38.974 38.487 0.057 0.000 1.408 345 N HN 0.197 nan 8.380 nan 0.000 0.490 346 G N 0.409 109.249 108.800 0.067 0.000 2.469 346 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 346 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 346 G C 1.363 176.292 174.900 0.049 0.000 1.150 346 G CA 1.364 46.498 45.100 0.057 0.000 0.763 346 G HN 0.377 nan 8.290 nan 0.000 0.561 347 G N 0.526 109.363 108.800 0.062 0.000 2.450 347 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.220 347 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.220 347 G C 1.616 176.544 174.900 0.047 0.000 1.130 347 G CA 0.715 45.846 45.100 0.051 0.000 0.760 347 G HN 0.457 nan 8.290 nan 0.000 0.557 348 L N -0.914 120.343 121.223 0.055 0.000 2.585 348 L HA 0.295 4.634 4.340 -0.001 0.000 0.226 348 L C 2.112 179.008 176.870 0.045 0.000 1.113 348 L CA 0.356 55.230 54.840 0.055 0.000 0.876 348 L CB 0.256 42.359 42.059 0.074 0.000 1.072 348 L HN 0.266 nan 8.230 nan 0.000 0.468 349 E N -1.961 118.260 120.200 0.034 0.000 2.502 349 E HA 0.098 4.447 4.350 -0.001 0.000 0.206 349 E C 0.525 177.132 176.600 0.012 0.000 0.821 349 E CA -0.147 56.266 56.400 0.022 0.000 1.354 349 E CB 0.683 30.390 29.700 0.011 0.000 1.336 349 E HN 0.268 nan 8.360 nan 0.000 0.675 350 c N 0.903 119.508 118.600 0.009 0.000 2.574 350 c HA 0.545 5.114 4.570 -0.001 0.000 0.335 350 c C 1.354 175.443 174.090 -0.002 0.000 1.493 350 c CA 0.372 56.700 56.329 -0.001 0.000 2.217 350 c CB 0.551 43.054 42.510 -0.012 0.000 2.056 350 c HN 0.624 nan 8.230 nan 0.000 0.607 351 A N -0.165 122.651 122.820 -0.008 0.000 2.799 351 A HA 0.092 4.411 4.320 -0.001 0.000 0.287 351 A C 1.440 179.025 177.584 0.002 0.000 1.484 351 A CA 1.608 53.641 52.037 -0.007 0.000 0.813 351 A CB -1.813 17.179 19.000 -0.012 0.000 1.009 351 A HN 2.909 nan 8.150 nan 0.000 0.545 352 G N -2.149 106.655 108.800 0.007 0.000 2.179 352 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.260 352 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.260 352 G C 0.842 175.750 174.900 0.014 0.000 0.977 352 G CA 1.283 46.389 45.100 0.011 0.000 0.641 352 G HN 1.016 nan 8.290 nan 0.000 0.533 353 R N -0.233 120.275 120.500 0.014 0.000 2.081 353 R HA 0.018 4.358 4.340 -0.001 0.000 0.235 353 R C 0.499 176.813 176.300 0.024 0.000 1.131 353 R CA 1.452 57.563 56.100 0.019 0.000 0.960 353 R CB 0.038 30.350 30.300 0.020 0.000 0.856 353 R HN 0.307 nan 8.270 nan 0.000 0.436 354 D N -0.432 119.982 120.400 0.024 0.000 2.517 354 D HA 0.088 4.727 4.640 -0.001 0.000 0.263 354 D C 0.729 177.044 176.300 0.024 0.000 1.233 354 D CA -0.135 53.882 54.000 0.029 0.000 0.849 354 D CB 1.057 41.881 40.800 0.039 0.000 1.261 354 D HN -0.242 nan 8.370 nan 0.000 0.516 355 V N 1.714 121.642 119.914 0.024 0.000 2.324 355 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 355 V C 2.590 178.700 176.094 0.026 0.000 1.060 355 V CA 2.405 64.719 62.300 0.023 0.000 1.042 355 V CB -0.610 31.227 31.823 0.023 0.000 0.650 355 V HN 0.560 nan 8.190 nan 0.000 0.450 356 A N -0.314 122.527 122.820 0.034 0.000 1.908 356 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 356 A C 2.315 179.932 177.584 0.055 0.000 1.181 356 A CA 2.031 54.096 52.037 0.047 0.000 0.627 356 A CB -0.427 18.606 19.000 0.056 0.000 0.818 356 A HN 0.564 nan 8.150 nan 0.000 0.445 357 K N -0.427 120.003 120.400 0.050 0.000 2.057 357 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 357 K C 1.913 178.423 176.600 -0.151 0.000 1.050 357 K CA 1.428 57.715 56.287 -0.000 0.000 0.935 357 K CB -0.451 32.078 32.500 0.048 0.000 0.715 357 K HN 0.332 nan 8.250 nan 0.000 0.439 358 V N 1.977 121.852 119.914 -0.065 0.000 2.343 358 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 358 V C 2.399 178.503 176.094 0.016 0.000 1.051 358 V CA 1.617 63.893 62.300 -0.041 0.000 1.036 358 V CB -0.497 31.325 31.823 -0.002 0.000 0.654 358 V HN 0.311 nan 8.190 nan 0.000 0.451 359 Q N -0.171 119.645 119.800 0.026 0.000 2.135 359 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 359 Q C 2.044 178.074 176.000 0.049 0.000 0.981 359 Q CA 2.101 57.929 55.803 0.043 0.000 0.856 359 Q CB -0.588 28.168 28.738 0.030 0.000 0.902 359 Q HN 0.754 nan 8.270 nan 0.000 0.425 360 D N 0.254 120.686 120.400 0.053 0.000 2.117 360 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 360 D C 1.881 178.316 176.300 0.226 0.000 0.987 360 D CA 1.014 55.084 54.000 0.116 0.000 0.829 360 D CB 0.165 41.144 40.800 0.298 0.000 0.961 360 D HN 0.102 nan 8.370 nan 0.000 0.460 361 R N -0.110 120.474 120.500 0.141 0.000 2.083 361 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 361 R C 2.546 179.128 176.300 0.470 0.000 1.137 361 R CA 1.359 57.645 56.100 0.310 0.000 0.951 361 R CB -0.420 29.948 30.300 0.113 0.000 0.851 361 R HN 0.336 nan 8.270 nan 0.000 0.434 362 I N 0.292 121.071 120.570 0.347 0.000 2.226 362 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 362 I C 2.206 178.392 176.117 0.115 0.000 1.100 362 I CA 1.248 62.708 61.300 0.265 0.000 1.374 362 I CB -0.257 37.863 38.000 0.200 0.000 1.057 362 I HN 0.108 nan 8.210 nan 0.000 0.413 363 S N 0.517 116.242 115.700 0.041 0.000 2.368 363 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 363 S C 1.843 176.337 174.600 -0.177 0.000 1.030 363 S CA 1.372 59.509 58.200 -0.104 0.000 0.999 363 S CB -0.350 62.736 63.200 -0.191 0.000 0.844 363 S HN 0.242 nan 8.310 nan 0.000 0.459 364 F N 0.447 120.347 119.950 -0.083 0.000 2.102 364 F HA -0.078 4.448 4.527 -0.002 0.000 0.298 364 F C 2.267 177.789 175.800 -0.463 0.000 1.105 364 F CA 1.046 58.845 58.000 -0.336 0.000 1.239 364 F CB -0.924 38.006 39.000 -0.117 0.000 0.991 364 F HN 0.212 nan 8.300 nan 0.000 0.474 365 Y N 1.374 121.634 120.300 -0.066 0.000 2.145 365 Y HA -0.272 4.277 4.550 -0.002 0.000 0.286 365 Y C 2.777 178.607 175.900 -0.118 0.000 1.145 365 Y CA 2.114 60.135 58.100 -0.133 0.000 1.148 365 Y CB -1.156 36.923 38.460 -0.635 0.000 0.981 365 Y HN 0.169 nan 8.280 nan 0.000 0.507 366 T N -1.409 112.988 114.554 -0.261 0.000 2.904 366 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 366 T C 2.069 176.653 174.700 -0.192 0.000 1.059 366 T CA 1.262 63.181 62.100 -0.301 0.000 1.137 366 T CB -0.515 68.247 68.868 -0.177 0.000 0.879 366 T HN 0.428 nan 8.240 nan 0.000 0.467 367 R N -0.230 120.160 120.500 -0.182 0.000 2.073 367 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 367 R C 2.144 178.458 176.300 0.024 0.000 1.134 367 R CA 1.562 57.587 56.100 -0.126 0.000 0.952 367 R CB -0.514 29.669 30.300 -0.196 0.000 0.850 367 R HN 0.417 nan 8.270 nan 0.000 0.433 368 Y N 0.280 120.605 120.300 0.042 0.000 2.242 368 Y HA -0.169 4.380 4.550 -0.001 0.000 0.291 368 Y C 2.620 178.601 175.900 0.134 0.000 1.137 368 Y CA 0.242 58.403 58.100 0.101 0.000 1.181 368 Y CB -1.072 37.544 38.460 0.259 0.000 0.989 368 Y HN 0.191 nan 8.280 nan 0.000 0.527 369 C N -0.209 119.161 119.300 0.116 0.000 2.413 369 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 369 C C 3.045 178.062 174.990 0.045 0.000 1.265 369 C CA 1.315 60.342 59.018 0.015 0.000 1.752 369 C CB -1.561 26.005 27.740 -0.289 0.000 1.998 369 C HN 0.727 nan 8.230 nan 0.000 0.489 370 G N -0.055 108.742 108.800 -0.005 0.000 2.408 370 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 370 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 370 G C 1.600 176.494 174.900 -0.009 0.000 1.150 370 G CA 0.649 45.741 45.100 -0.014 0.000 0.776 370 G HN 0.505 nan 8.290 nan 0.000 0.542 371 M N -0.580 119.007 119.600 -0.021 0.000 2.132 371 M HA 0.124 4.604 4.480 -0.001 0.000 0.263 371 M C 1.973 178.153 176.300 -0.200 0.000 1.065 371 M CA 1.096 56.308 55.300 -0.147 0.000 1.122 371 M CB -0.172 32.281 32.600 -0.245 0.000 1.365 371 M HN 0.190 nan 8.290 nan 0.000 0.411 372 F N 0.077 120.025 119.950 -0.002 0.000 2.743 372 F HA 0.229 4.756 4.527 -0.001 0.000 0.297 372 F C 1.607 177.404 175.800 -0.004 0.000 1.131 372 F CA 0.641 58.639 58.000 -0.004 0.000 1.426 372 F CB -0.328 38.681 39.000 0.014 0.000 1.116 372 F HN 0.328 nan 8.300 nan 0.000 0.583 373 G N 1.363 110.248 108.800 0.141 0.000 2.289 373 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.280 373 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.280 373 G C -0.262 174.688 174.900 0.082 0.000 1.089 373 G CA 0.146 45.295 45.100 0.081 0.000 0.939 373 G HN 0.579 nan 8.290 nan 0.000 0.499 374 V N -3.346 116.617 119.914 0.081 0.000 3.102 374 V HA 0.874 4.994 4.120 -0.001 0.000 0.312 374 V C -0.137 175.964 176.094 0.011 0.000 1.135 374 V CA -1.184 61.148 62.300 0.053 0.000 1.022 374 V CB 2.274 34.138 31.823 0.067 0.000 1.056 374 V HN 0.252 nan 8.190 nan 0.000 0.436 375 D N 2.383 122.794 120.400 0.018 0.000 2.317 375 D HA 0.472 5.112 4.640 -0.001 0.000 0.252 375 D C -1.611 174.690 176.300 0.001 0.000 1.174 375 D CA -1.863 52.141 54.000 0.007 0.000 0.866 375 D CB 1.856 42.675 40.800 0.033 0.000 1.127 375 D HN 0.412 nan 8.370 nan 0.000 0.467 376 P HA 0.118 nan 4.420 nan 0.000 0.220 376 P C 0.217 177.628 177.300 0.185 0.000 1.148 376 P CA 0.857 63.898 63.100 -0.098 0.000 0.803 376 P CB 0.010 31.576 31.700 -0.223 0.000 0.782 377 G N -0.892 107.983 108.800 0.125 0.000 2.712 377 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.683 377 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.683 377 G C -0.145 174.842 174.900 0.144 0.000 1.320 377 G CA -0.381 44.806 45.100 0.146 0.000 0.847 377 G HN 0.357 nan 8.290 nan 0.000 0.553 378 S N -0.886 114.890 115.700 0.127 0.000 2.645 378 S HA 0.545 5.014 4.470 -0.001 0.000 0.266 378 S C 0.743 175.426 174.600 0.139 0.000 1.258 378 S CA 0.561 58.829 58.200 0.113 0.000 0.990 378 S CB 0.825 64.078 63.200 0.088 0.000 0.967 378 S HN 2.031 nan 8.310 nan 0.000 0.556 379 N N -0.714 118.058 118.700 0.120 0.000 2.725 379 N HA -0.164 4.575 4.740 -0.001 0.000 0.251 379 N C 0.211 175.818 175.510 0.163 0.000 1.031 379 N CA 0.716 53.840 53.050 0.123 0.000 0.720 379 N CB -1.444 37.115 38.487 0.120 0.000 0.930 379 N HN 0.652 nan 8.380 nan 0.000 0.543 380 I N -0.885 119.796 120.570 0.186 0.000 2.761 380 I HA -0.062 4.107 4.170 -0.001 0.000 0.261 380 I C 0.668 176.937 176.117 0.253 0.000 1.198 380 I CA 0.905 62.369 61.300 0.273 0.000 1.482 380 I CB 0.290 38.443 38.000 0.256 0.000 1.100 380 I HN 0.266 nan 8.210 nan 0.000 0.445 381 D N -0.829 119.665 120.400 0.156 0.000 2.252 381 D HA 0.207 4.846 4.640 -0.001 0.000 0.245 381 D C 0.072 176.413 176.300 0.068 0.000 1.009 381 D CA -0.602 53.466 54.000 0.113 0.000 0.870 381 D CB 1.797 42.651 40.800 0.089 0.000 1.251 381 D HN 0.281 nan 8.370 nan 0.000 0.460 382 c N 1.500 120.124 118.600 0.039 0.000 2.881 382 c HA 0.303 4.873 4.570 -0.001 0.000 0.290 382 c C 1.319 175.412 174.090 0.005 0.000 1.362 382 c CA -0.409 55.927 56.329 0.011 0.000 1.757 382 c CB -0.712 41.790 42.510 -0.013 0.000 2.265 382 c HN 0.601 nan 8.230 nan 0.000 0.600 383 D N 2.756 123.166 120.400 0.017 0.000 2.263 383 D HA -0.199 4.440 4.640 -0.001 0.000 0.208 383 D C 0.985 177.289 176.300 0.006 0.000 0.971 383 D CA 1.542 55.550 54.000 0.012 0.000 0.867 383 D CB -0.597 40.214 40.800 0.019 0.000 0.929 383 D HN 0.682 nan 8.370 nan 0.000 0.492 384 N N -0.102 118.602 118.700 0.007 0.000 2.251 384 N HA -0.006 4.733 4.740 -0.001 0.000 0.217 384 N C -0.337 175.165 175.510 -0.012 0.000 1.124 384 N CA -0.228 52.823 53.050 0.001 0.000 0.843 384 N CB 0.017 38.510 38.487 0.010 0.000 1.024 384 N HN 0.237 nan 8.380 nan 0.000 0.501 385 Q N 0.249 120.034 119.800 -0.025 0.000 2.337 385 Q HA 0.410 4.750 4.340 -0.001 0.000 0.266 385 Q C -0.433 175.524 176.000 -0.072 0.000 1.023 385 Q CA -0.868 54.900 55.803 -0.058 0.000 0.829 385 Q CB 2.233 30.925 28.738 -0.076 0.000 1.306 385 Q HN 0.047 nan 8.270 nan 0.000 0.449 386 R N 1.901 122.343 120.500 -0.096 0.000 2.441 386 R HA 0.323 4.662 4.340 -0.001 0.000 0.284 386 R C -2.367 173.846 176.300 -0.146 0.000 1.070 386 R CA -1.851 54.193 56.100 -0.094 0.000 1.047 386 R CB 0.085 30.335 30.300 -0.083 0.000 1.016 386 R HN 0.389 nan 8.270 nan 0.000 0.477 387 P HA 0.003 nan 4.420 nan 0.000 0.269 387 P C 0.378 177.627 177.300 -0.085 0.000 1.209 387 P CA 0.062 63.124 63.100 -0.063 0.000 0.776 387 P CB 0.271 31.975 31.700 0.006 0.000 0.876 388 F N 0.011 119.945 119.950 -0.027 0.000 2.126 388 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 388 F C 1.678 177.463 175.800 -0.024 0.000 1.096 388 F CA 1.724 59.707 58.000 -0.029 0.000 1.255 388 F CB -0.549 38.415 39.000 -0.059 0.000 0.997 388 F HN 0.353 nan 8.300 nan 0.000 0.479 389 N N 0.000 118.807 118.700 0.179 0.000 1.763 389 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 389 N CA 0.000 53.103 53.050 0.089 0.000 0.885 389 N CB 0.000 38.532 38.487 0.075 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667