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 3jzb_1_A DATA FIRST_RESID 144 DATA SEQUENCE GSHMEEMIRS LQQRPEPTPE EWDLIHIATE AHRSTNAQGS HWKQRRKFLP DATA SEQUENCE DDIGQSPIVS MPDGDKVDLE AFSEFTKIIT PAITRVVDFA KKLPMFSELP DATA SEQUENCE XEDQIILLKG CCMEIMSLRA AVRYDPESDT LTLSGEMAVK REQLKNGGLG DATA SEQUENCE VVSDAIFELG KSLSAFNLDD TEVALLQAVL LMSTDRSGLL XVDKIEKSQE DATA SEQUENCE AYLLAFEHYV NHRKHNIPHF WPKLLMKVTD LRMIGAXHAS RFLHMKVEXP DATA SEQUENCE TELFPPLFLE VFED 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 144 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 144 G C 0.000 174.834 174.900 -0.110 0.000 0.946 144 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 145 S N -0.321 115.314 115.700 -0.109 0.000 2.580 145 S HA 0.187 4.659 4.470 0.002 0.000 0.266 145 S C 1.249 175.760 174.600 -0.148 0.000 1.354 145 S CA 0.675 58.772 58.200 -0.171 0.000 1.008 145 S CB 0.365 63.513 63.200 -0.086 0.000 0.898 145 S HN 0.569 nan 8.310 nan 0.000 0.555 146 H N 1.443 120.512 119.070 -0.001 0.000 2.319 146 H HA -0.077 4.480 4.556 0.002 0.000 0.299 146 H C 2.062 177.389 175.328 -0.003 0.000 1.092 146 H CA 2.247 58.293 56.048 -0.002 0.000 1.302 146 H CB -0.464 29.297 29.762 -0.003 0.000 1.373 146 H HN 0.630 nan 8.280 nan 0.000 0.497 147 M N 0.354 120.020 119.600 0.110 0.000 2.117 147 M HA -0.158 4.323 4.480 0.002 0.000 0.262 147 M C 2.351 178.671 176.300 0.034 0.000 1.065 147 M CA 1.447 56.782 55.300 0.058 0.000 1.114 147 M CB -0.248 32.375 32.600 0.038 0.000 1.361 147 M HN 0.192 nan 8.290 nan 0.000 0.408 148 E N 0.374 120.585 120.200 0.019 0.000 2.058 148 E HA -0.229 4.122 4.350 0.002 0.000 0.194 148 E C 1.906 178.514 176.600 0.014 0.000 0.997 148 E CA 1.478 57.884 56.400 0.010 0.000 0.801 148 E CB 0.032 29.729 29.700 -0.005 0.000 0.746 148 E HN 0.412 nan 8.360 nan 0.000 0.450 149 E N -0.267 119.944 120.200 0.018 0.000 2.077 149 E HA -0.213 4.139 4.350 0.002 0.000 0.193 149 E C 2.089 178.705 176.600 0.027 0.000 0.989 149 E CA 1.071 57.485 56.400 0.023 0.000 0.800 149 E CB -0.013 29.709 29.700 0.036 0.000 0.746 149 E HN 0.290 nan 8.360 nan 0.000 0.452 150 M N 0.244 119.865 119.600 0.036 0.000 2.080 150 M HA -0.210 4.271 4.480 0.002 0.000 0.260 150 M C 2.113 178.421 176.300 0.014 0.000 1.068 150 M CA 1.093 56.408 55.300 0.025 0.000 1.109 150 M CB -0.120 32.497 32.600 0.028 0.000 1.342 150 M HN 0.184 nan 8.290 nan 0.000 0.405 151 I N -0.066 120.513 120.570 0.016 0.000 2.394 151 I HA -0.222 3.949 4.170 0.002 0.000 0.251 151 I C 1.829 177.953 176.117 0.012 0.000 1.136 151 I CA 1.607 62.915 61.300 0.012 0.000 1.425 151 I CB -0.919 37.090 38.000 0.015 0.000 1.079 151 I HN 0.307 nan 8.210 nan 0.000 0.425 152 R N 0.190 120.698 120.500 0.013 0.000 2.388 152 R HA 0.065 4.407 4.340 0.002 0.000 0.247 152 R C 2.170 178.471 176.300 0.002 0.000 0.931 152 R CA 0.487 56.593 56.100 0.010 0.000 1.082 152 R CB 0.091 30.398 30.300 0.011 0.000 1.135 152 R HN 0.379 nan 8.270 nan 0.000 0.525 153 S N 0.866 116.567 115.700 0.001 0.000 2.353 153 S HA -0.153 4.318 4.470 0.002 0.000 0.222 153 S C 1.550 176.144 174.600 -0.009 0.000 1.035 153 S CA 1.012 59.211 58.200 -0.002 0.000 1.025 153 S CB -0.128 63.072 63.200 -0.001 0.000 0.902 153 S HN 0.211 nan 8.310 nan 0.000 0.440 154 L N 1.649 122.863 121.223 -0.016 0.000 2.660 154 L HA 0.373 4.715 4.340 0.002 0.000 0.238 154 L C 0.824 177.676 176.870 -0.030 0.000 1.161 154 L CA 0.424 55.249 54.840 -0.025 0.000 0.937 154 L CB -0.320 41.719 42.059 -0.034 0.000 1.122 154 L HN 0.533 nan 8.230 nan 0.000 0.435 155 Q N -0.677 119.110 119.800 -0.022 0.000 2.433 155 Q HA 0.324 4.665 4.340 0.002 0.000 0.279 155 Q C -0.531 175.460 176.000 -0.015 0.000 1.105 155 Q CA -0.389 55.401 55.803 -0.022 0.000 0.815 155 Q CB 2.129 30.859 28.738 -0.015 0.000 1.403 155 Q HN 0.054 nan 8.270 nan 0.000 0.435 156 Q N 0.664 120.454 119.800 -0.017 0.000 1.925 156 Q HA 0.232 4.574 4.340 0.002 0.000 0.211 156 Q C -0.358 175.629 176.000 -0.022 0.000 0.698 156 Q CA 0.183 55.977 55.803 -0.015 0.000 0.840 156 Q CB 0.913 29.645 28.738 -0.009 0.000 1.218 156 Q HN 0.613 nan 8.270 nan 0.000 0.432 157 R N 2.304 122.790 120.500 -0.022 0.000 2.590 157 R HA 0.196 4.537 4.340 0.002 0.000 0.274 157 R C -2.297 173.966 176.300 -0.063 0.000 1.061 157 R CA -1.360 54.723 56.100 -0.029 0.000 1.081 157 R CB -0.270 30.020 30.300 -0.017 0.000 0.984 157 R HN -0.118 nan 8.270 nan 0.000 0.448 158 P HA -0.081 nan 4.420 nan 0.000 0.264 158 P C -0.507 176.610 177.300 -0.305 0.000 1.193 158 P CA 0.571 63.510 63.100 -0.268 0.000 0.763 158 P CB 0.525 31.955 31.700 -0.450 0.000 0.810 159 E N 4.419 124.487 120.200 -0.220 0.000 2.314 159 E HA 0.283 4.634 4.350 0.002 0.000 0.262 159 E C -2.169 174.294 176.600 -0.229 0.000 1.093 159 E CA -1.971 54.371 56.400 -0.097 0.000 0.908 159 E CB -0.248 29.509 29.700 0.095 0.000 1.091 159 E HN 0.278 nan 8.360 nan 0.000 0.425 160 P HA -0.034 nan 4.420 nan 0.000 0.266 160 P C -0.139 177.069 177.300 -0.154 0.000 1.195 160 P CA 0.247 63.131 63.100 -0.360 0.000 0.768 160 P CB 0.276 31.263 31.700 -1.187 0.000 0.838 161 T N 1.050 115.575 114.554 -0.047 0.000 2.766 161 T HA 0.170 4.522 4.350 0.002 0.000 0.295 161 T C -1.755 173.041 174.700 0.160 0.000 1.024 161 T CA -1.418 60.715 62.100 0.057 0.000 1.018 161 T CB -0.259 68.635 68.868 0.042 0.000 1.002 161 T HN 0.175 nan 8.240 nan 0.000 0.532 162 P HA -0.061 nan 4.420 nan 0.000 0.218 162 P C 1.484 178.888 177.300 0.174 0.000 1.148 162 P CA 1.045 64.281 63.100 0.226 0.000 0.822 162 P CB 0.052 31.826 31.700 0.124 0.000 0.784 163 E N -0.171 120.087 120.200 0.097 0.000 2.072 163 E HA -0.191 4.161 4.350 0.002 0.000 0.191 163 E C 1.937 178.562 176.600 0.041 0.000 0.985 163 E CA 1.033 57.467 56.400 0.057 0.000 0.801 163 E CB -0.286 29.428 29.700 0.022 0.000 0.750 163 E HN 0.445 nan 8.360 nan 0.000 0.452 164 E N -0.066 120.142 120.200 0.013 0.000 2.106 164 E HA -0.177 4.175 4.350 0.002 0.000 0.192 164 E C 1.776 178.351 176.600 -0.041 0.000 0.984 164 E CA 0.830 57.194 56.400 -0.059 0.000 0.806 164 E CB -0.138 29.496 29.700 -0.111 0.000 0.750 164 E HN 0.353 nan 8.360 nan 0.000 0.458 165 W N 1.613 122.935 121.300 0.037 0.000 2.338 165 W HA -0.192 4.469 4.660 0.002 0.000 0.304 165 W C 1.957 178.505 176.519 0.050 0.000 1.212 165 W CA 0.613 57.978 57.345 0.033 0.000 1.264 165 W CB -0.023 29.440 29.460 0.005 0.000 1.142 165 W HN 0.072 nan 8.180 nan 0.000 0.512 166 D N -0.043 120.517 120.400 0.267 0.000 2.092 166 D HA -0.198 4.443 4.640 0.002 0.000 0.193 166 D C 2.046 178.446 176.300 0.167 0.000 0.994 166 D CA 1.322 55.438 54.000 0.193 0.000 0.828 166 D CB -0.947 39.923 40.800 0.117 0.000 0.963 166 D HN 0.042 nan 8.370 nan 0.000 0.450 167 L N 0.867 122.141 121.223 0.086 0.000 2.042 167 L HA -0.135 4.206 4.340 0.002 0.000 0.210 167 L C 2.275 179.210 176.870 0.109 0.000 1.076 167 L CA 1.260 56.121 54.840 0.035 0.000 0.749 167 L CB -0.485 41.515 42.059 -0.099 0.000 0.893 167 L HN 0.022 nan 8.230 nan 0.000 0.432 168 I N -1.559 119.069 120.570 0.097 0.000 2.179 168 I HA -0.351 3.820 4.170 0.002 0.000 0.242 168 I C 2.503 178.699 176.117 0.131 0.000 1.088 168 I CA 1.559 62.895 61.300 0.060 0.000 1.357 168 I CB -0.366 37.618 38.000 -0.026 0.000 1.051 168 I HN 0.419 nan 8.210 nan 0.000 0.409 169 H N 1.002 120.149 119.070 0.128 0.000 2.326 169 H HA -0.133 4.424 4.556 0.002 0.000 0.301 169 H C 2.115 177.490 175.328 0.079 0.000 1.081 169 H CA 1.772 57.887 56.048 0.111 0.000 1.334 169 H CB 0.072 29.905 29.762 0.119 0.000 1.385 169 H HN 0.086 nan 8.280 nan 0.000 0.504 170 I N 0.726 121.290 120.570 -0.010 0.000 2.226 170 I HA -0.204 3.968 4.170 0.002 0.000 0.245 170 I C 2.630 178.718 176.117 -0.049 0.000 1.100 170 I CA 1.343 62.599 61.300 -0.074 0.000 1.374 170 I CB -1.649 36.362 38.000 0.019 0.000 1.057 170 I HN 0.454 nan 8.210 nan 0.000 0.413 171 A N 0.415 123.254 122.820 0.031 0.000 1.898 171 A HA -0.171 4.150 4.320 0.002 0.000 0.216 171 A C 2.430 180.075 177.584 0.102 0.000 1.181 171 A CA 2.260 54.334 52.037 0.062 0.000 0.620 171 A CB -1.026 18.027 19.000 0.088 0.000 0.819 171 A HN 0.401 nan 8.150 nan 0.000 0.442 172 T N 0.079 114.649 114.554 0.026 0.000 2.708 172 T HA -0.116 4.236 4.350 0.002 0.000 0.266 172 T C 1.812 176.537 174.700 0.042 0.000 1.037 172 T CA 1.556 63.678 62.100 0.038 0.000 1.146 172 T CB -0.230 68.647 68.868 0.014 0.000 0.865 172 T HN 0.450 nan 8.240 nan 0.000 0.435 173 E N 1.217 121.374 120.200 -0.071 0.000 2.150 173 E HA 0.040 4.392 4.350 0.002 0.000 0.193 173 E C 2.498 179.095 176.600 -0.005 0.000 0.985 173 E CA 0.964 57.313 56.400 -0.084 0.000 0.814 173 E CB -0.581 28.985 29.700 -0.224 0.000 0.752 173 E HN 0.513 nan 8.360 nan 0.000 0.466 174 A N 0.833 123.675 122.820 0.036 0.000 1.933 174 A HA -0.232 4.089 4.320 0.002 0.000 0.218 174 A C 2.096 179.877 177.584 0.329 0.000 1.175 174 A CA 2.011 54.108 52.037 0.100 0.000 0.628 174 A CB -0.700 18.263 19.000 -0.062 0.000 0.814 174 A HN 0.330 nan 8.150 nan 0.000 0.444 175 H N -0.348 118.881 119.070 0.265 0.000 2.333 175 H HA 0.031 4.589 4.556 0.002 0.000 0.302 175 H C 2.188 177.513 175.328 -0.005 0.000 1.075 175 H CA 1.889 57.979 56.048 0.069 0.000 1.348 175 H CB -0.165 29.532 29.762 -0.108 0.000 1.393 175 H HN 0.409 nan 8.280 nan 0.000 0.509 176 R N -0.150 120.268 120.500 -0.137 0.000 2.096 176 R HA -0.085 4.256 4.340 0.002 0.000 0.235 176 R C 2.421 178.631 176.300 -0.151 0.000 1.127 176 R CA 1.471 57.447 56.100 -0.207 0.000 0.968 176 R CB -0.139 30.116 30.300 -0.075 0.000 0.861 176 R HN 0.498 nan 8.270 nan 0.000 0.440 177 S N -0.615 115.042 115.700 -0.071 0.000 2.522 177 S HA -0.052 4.419 4.470 0.002 0.000 0.227 177 S C 1.511 176.085 174.600 -0.043 0.000 0.986 177 S CA 0.979 59.155 58.200 -0.041 0.000 0.929 177 S CB 0.161 63.352 63.200 -0.014 0.000 0.769 177 S HN 0.371 nan 8.310 nan 0.000 0.529 178 T N 0.168 114.685 114.554 -0.061 0.000 3.182 178 T HA 0.261 4.613 4.350 0.002 0.000 0.277 178 T C -0.103 174.520 174.700 -0.127 0.000 1.013 178 T CA -0.696 61.375 62.100 -0.048 0.000 0.900 178 T CB -0.553 68.341 68.868 0.043 0.000 1.098 178 T HN 0.444 nan 8.240 nan 0.000 0.543 179 N N 1.593 120.158 118.700 -0.224 0.000 2.511 179 N HA 0.462 5.203 4.740 0.002 0.000 0.249 179 N C -0.245 175.168 175.510 -0.160 0.000 0.971 179 N CA -0.670 52.219 53.050 -0.268 0.000 0.938 179 N CB 1.316 39.470 38.487 -0.554 0.000 1.131 179 N HN 0.285 nan 8.380 nan 0.000 0.505 180 A N 3.445 126.199 122.820 -0.110 0.000 2.573 180 A HA 0.143 4.464 4.320 0.002 0.000 0.250 180 A C 0.118 177.690 177.584 -0.020 0.000 1.049 180 A CA 0.460 52.464 52.037 -0.055 0.000 0.767 180 A CB -0.376 18.592 19.000 -0.052 0.000 0.965 180 A HN 0.813 nan 8.150 nan 0.000 0.514 181 Q N 0.027 119.843 119.800 0.027 0.000 2.913 181 Q HA -0.126 4.215 4.340 0.002 0.000 0.133 181 Q C 0.175 176.189 176.000 0.024 0.000 1.532 181 Q CA 0.918 56.784 55.803 0.105 0.000 0.409 181 Q CB -1.651 27.179 28.738 0.154 0.000 0.617 181 Q HN 1.664 nan 8.270 nan 0.000 0.320 182 G N 1.912 110.716 108.800 0.006 0.000 3.008 182 G HA2 0.308 4.269 3.960 0.002 0.000 0.272 182 G HA3 0.308 4.269 3.960 0.002 0.000 0.272 182 G C 0.692 174.980 174.900 -1.020 0.000 0.764 182 G CA 0.306 45.181 45.100 -0.375 0.000 2.029 182 G HN 1.163 nan 8.290 nan 0.000 0.587 183 S N 0.577 116.046 115.700 -0.385 0.000 3.270 183 S HA -0.208 4.263 4.470 0.002 0.000 0.293 183 S C 0.830 175.261 174.600 -0.282 0.000 1.278 183 S CA 1.250 59.328 58.200 -0.202 0.000 1.038 183 S CB -1.822 61.266 63.200 -0.186 0.000 1.218 183 S HN 0.864 nan 8.310 nan 0.000 0.659 184 H N -0.280 118.829 119.070 0.066 0.000 2.487 184 H HA 0.156 4.714 4.556 0.002 0.000 0.290 184 H C 1.641 176.956 175.328 -0.022 0.000 1.081 184 H CA 0.028 56.062 56.048 -0.024 0.000 1.116 184 H CB -0.544 29.216 29.762 -0.004 0.000 1.560 184 H HN 0.835 nan 8.280 nan 0.000 0.548 185 W N 1.656 122.961 121.300 0.008 0.000 2.388 185 W HA -0.004 4.657 4.660 0.002 0.000 0.294 185 W C 1.210 177.718 176.519 -0.019 0.000 1.212 185 W CA 0.233 57.570 57.345 -0.013 0.000 1.271 185 W CB -0.525 28.903 29.460 -0.053 0.000 1.126 185 W HN -0.001 nan 8.180 nan 0.000 0.535 186 K N 0.370 120.287 120.400 -0.804 0.000 2.288 186 K HA -0.135 4.187 4.320 0.002 0.000 0.201 186 K C 2.415 178.849 176.600 -0.278 0.000 1.048 186 K CA 0.907 56.757 56.287 -0.728 0.000 0.956 186 K CB -0.019 31.808 32.500 -1.121 0.000 0.746 186 K HN 0.062 nan 8.250 nan 0.000 0.461 187 Q N 0.592 120.277 119.800 -0.193 0.000 1.965 187 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 187 Q C 1.319 177.304 176.000 -0.024 0.000 0.981 187 Q CA 1.433 57.186 55.803 -0.083 0.000 0.834 187 Q CB 0.033 28.739 28.738 -0.052 0.000 0.900 187 Q HN 0.344 nan 8.270 nan 0.000 0.426 188 R N 1.721 122.225 120.500 0.006 0.000 2.721 188 R HA 0.183 4.525 4.340 0.002 0.000 0.296 188 R C 0.094 176.419 176.300 0.042 0.000 1.174 188 R CA -0.196 55.920 56.100 0.028 0.000 1.129 188 R CB -0.134 30.184 30.300 0.030 0.000 1.316 188 R HN 0.054 nan 8.270 nan 0.000 0.571 189 R N 0.855 121.377 120.500 0.036 0.000 2.536 189 R HA 0.387 4.728 4.340 0.002 0.000 0.279 189 R C -0.921 175.385 176.300 0.009 0.000 1.001 189 R CA -0.756 55.359 56.100 0.024 0.000 1.027 189 R CB 1.113 31.428 30.300 0.025 0.000 1.096 189 R HN -0.133 nan 8.270 nan 0.000 0.502 190 K N 2.493 122.892 120.400 -0.000 0.000 2.259 190 K HA 0.349 4.670 4.320 0.002 0.000 0.249 190 K C -0.800 175.809 176.600 0.015 0.000 0.942 190 K CA -0.782 55.548 56.287 0.071 0.000 0.816 190 K CB 1.316 33.866 32.500 0.084 0.000 1.155 190 K HN 0.397 nan 8.250 nan 0.000 0.428 191 F N 1.263 121.248 119.950 0.058 0.000 2.412 191 F HA 0.166 4.694 4.527 0.002 0.000 0.348 191 F C 0.928 176.766 175.800 0.064 0.000 1.102 191 F CA -0.848 57.193 58.000 0.067 0.000 1.196 191 F CB 0.433 39.469 39.000 0.059 0.000 1.144 191 F HN 0.282 nan 8.300 nan 0.000 0.541 192 L N 6.757 128.113 121.223 0.222 0.000 2.534 192 L HA 0.241 4.583 4.340 0.002 0.000 0.271 192 L C -2.260 174.713 176.870 0.171 0.000 1.178 192 L CA -1.425 53.515 54.840 0.167 0.000 0.907 192 L CB -0.286 41.879 42.059 0.175 0.000 1.164 192 L HN 0.322 nan 8.230 nan 0.000 0.482 193 P HA -0.025 nan 4.420 nan 0.000 0.263 193 P C -0.093 177.250 177.300 0.071 0.000 1.175 193 P CA 0.148 63.296 63.100 0.081 0.000 0.761 193 P CB 0.440 32.168 31.700 0.045 0.000 0.794 194 D N 1.913 122.347 120.400 0.057 0.000 2.265 194 D HA -0.169 4.473 4.640 0.002 0.000 0.208 194 D C 1.138 177.458 176.300 0.034 0.000 0.977 194 D CA 1.245 55.274 54.000 0.047 0.000 0.871 194 D CB -0.252 40.561 40.800 0.022 0.000 0.925 194 D HN 0.560 nan 8.370 nan 0.000 0.485 195 D N -0.004 120.410 120.400 0.023 0.000 2.349 195 D HA -0.063 4.578 4.640 0.002 0.000 0.215 195 D C 0.832 177.137 176.300 0.009 0.000 1.016 195 D CA -0.044 53.964 54.000 0.013 0.000 0.870 195 D CB 0.234 41.038 40.800 0.007 0.000 0.917 195 D HN 0.205 nan 8.370 nan 0.000 0.524 196 I N 0.108 120.685 120.570 0.012 0.000 2.385 196 I HA 0.387 4.558 4.170 0.002 0.000 0.294 196 I C 1.270 177.388 176.117 0.003 0.000 0.988 196 I CA -0.067 61.227 61.300 -0.010 0.000 1.265 196 I CB 1.763 39.743 38.000 -0.034 0.000 1.388 196 I HN 0.166 nan 8.210 nan 0.000 0.480 197 G N 4.260 113.054 108.800 -0.010 0.000 2.132 197 G HA2 -0.237 3.724 3.960 0.002 0.000 0.234 197 G HA3 -0.237 3.724 3.960 0.002 0.000 0.234 197 G C 0.458 175.383 174.900 0.042 0.000 0.989 197 G CA -0.162 44.954 45.100 0.026 0.000 0.676 197 G HN 0.696 nan 8.290 nan 0.000 0.522 198 Q N -0.432 119.382 119.800 0.024 0.000 2.247 198 Q HA 0.301 4.643 4.340 0.002 0.000 0.211 198 Q C 0.504 176.513 176.000 0.015 0.000 0.861 198 Q CA 0.542 56.359 55.803 0.022 0.000 0.949 198 Q CB 0.747 29.495 28.738 0.017 0.000 1.115 198 Q HN 0.357 nan 8.270 nan 0.000 0.507 199 S N 2.514 118.222 115.700 0.012 0.000 2.204 199 S HA 0.247 4.719 4.470 0.002 0.000 0.178 199 S C -2.572 172.031 174.600 0.005 0.000 1.493 199 S CA -0.882 57.321 58.200 0.005 0.000 1.266 199 S CB 0.748 63.947 63.200 -0.001 0.000 1.232 199 S HN 0.112 nan 8.310 nan 0.000 0.406 200 P HA 0.299 nan 4.420 nan 0.000 0.276 200 P C 0.337 177.635 177.300 -0.003 0.000 1.253 200 P CA -0.256 62.850 63.100 0.009 0.000 0.766 200 P CB 0.446 32.158 31.700 0.019 0.000 0.845 201 I N 0.127 120.689 120.570 -0.013 0.000 4.541 201 I HA 0.224 4.395 4.170 0.002 0.000 0.337 201 I C -0.363 175.737 176.117 -0.029 0.000 1.338 201 I CA -0.392 60.897 61.300 -0.019 0.000 1.244 201 I CB 0.699 38.689 38.000 -0.018 0.000 1.417 201 I HN -0.158 nan 8.210 nan 0.000 0.501 202 V N 2.183 122.074 119.914 -0.039 0.000 2.407 202 V HA 0.350 4.472 4.120 0.002 0.000 0.278 202 V C 0.663 176.727 176.094 -0.049 0.000 1.037 202 V CA -0.098 62.170 62.300 -0.053 0.000 0.900 202 V CB 1.329 33.102 31.823 -0.084 0.000 0.983 202 V HN 0.273 nan 8.190 nan 0.000 0.459 203 S N 5.861 121.533 115.700 -0.047 0.000 2.592 203 S HA 0.596 5.068 4.470 0.002 0.000 0.271 203 S C -0.167 174.398 174.600 -0.059 0.000 1.326 203 S CA -0.419 57.752 58.200 -0.047 0.000 1.024 203 S CB 0.598 63.770 63.200 -0.047 0.000 0.921 203 S HN 0.561 nan 8.310 nan 0.000 0.527 204 M N 2.063 121.625 119.600 -0.063 0.000 2.572 204 M HA 0.350 4.832 4.480 0.002 0.000 0.299 204 M C -2.045 174.171 176.300 -0.140 0.000 1.205 204 M CA -2.357 52.889 55.300 -0.089 0.000 0.876 204 M CB 0.999 33.575 32.600 -0.041 0.000 1.728 204 M HN 0.218 nan 8.290 nan 0.000 0.458 205 P HA -0.172 nan 4.420 nan 0.000 0.216 205 P C 0.556 177.755 177.300 -0.168 0.000 1.153 205 P CA 1.544 64.471 63.100 -0.289 0.000 0.858 205 P CB -0.014 31.318 31.700 -0.613 0.000 0.789 206 D N -1.788 118.539 120.400 -0.123 0.000 2.363 206 D HA 0.046 4.688 4.640 0.002 0.000 0.226 206 D C 1.424 177.707 176.300 -0.028 0.000 1.020 206 D CA 0.770 54.745 54.000 -0.041 0.000 0.892 206 D CB -1.019 39.789 40.800 0.013 0.000 0.900 206 D HN 0.272 nan 8.370 nan 0.000 0.531 207 G N -0.049 108.727 108.800 -0.040 0.000 2.205 207 G HA2 -0.253 3.708 3.960 0.002 0.000 0.261 207 G HA3 -0.253 3.708 3.960 0.002 0.000 0.261 207 G C -0.336 174.557 174.900 -0.012 0.000 0.980 207 G CA 0.151 45.235 45.100 -0.027 0.000 0.632 207 G HN 0.421 nan 8.290 nan 0.000 0.533 208 D N 1.785 122.184 120.400 -0.001 0.000 2.365 208 D HA 0.387 5.028 4.640 0.002 0.000 0.237 208 D C 0.889 177.197 176.300 0.014 0.000 1.190 208 D CA 0.152 54.160 54.000 0.014 0.000 0.867 208 D CB 0.766 41.585 40.800 0.031 0.000 1.050 208 D HN 0.421 nan 8.370 nan 0.000 0.491 209 K N 0.425 120.829 120.400 0.008 0.000 2.120 209 K HA 0.433 4.755 4.320 0.002 0.000 0.245 209 K C -0.134 176.474 176.600 0.014 0.000 1.024 209 K CA -0.665 55.622 56.287 -0.000 0.000 0.906 209 K CB 1.145 33.641 32.500 -0.007 0.000 1.051 209 K HN 0.082 nan 8.250 nan 0.000 0.491 210 V N 1.227 121.137 119.914 -0.005 0.000 2.555 210 V HA 0.066 4.187 4.120 0.002 0.000 0.302 210 V C -0.481 175.611 176.094 -0.004 0.000 1.038 210 V CA -0.844 61.458 62.300 0.004 0.000 0.887 210 V CB 1.674 33.466 31.823 -0.052 0.000 0.991 210 V HN 0.709 nan 8.190 nan 0.000 0.434 211 D N 3.836 124.254 120.400 0.031 0.000 2.347 211 D HA 0.258 4.899 4.640 0.002 0.000 0.235 211 D C 0.942 177.255 176.300 0.022 0.000 1.149 211 D CA -0.113 53.896 54.000 0.016 0.000 0.850 211 D CB 1.490 42.303 40.800 0.022 0.000 1.061 211 D HN 0.447 nan 8.370 nan 0.000 0.487 212 L N 3.067 124.286 121.223 -0.007 0.000 2.131 212 L HA -0.113 4.229 4.340 0.002 0.000 0.210 212 L C 2.278 179.167 176.870 0.032 0.000 1.092 212 L CA 0.887 55.730 54.840 0.006 0.000 0.759 212 L CB -0.145 41.895 42.059 -0.031 0.000 0.903 212 L HN 0.544 nan 8.230 nan 0.000 0.435 213 E N 0.468 120.659 120.200 -0.014 0.000 2.047 213 E HA -0.229 4.122 4.350 0.002 0.000 0.191 213 E C 2.225 178.748 176.600 -0.128 0.000 0.987 213 E CA 1.197 57.567 56.400 -0.050 0.000 0.799 213 E CB 0.032 29.702 29.700 -0.050 0.000 0.752 213 E HN 0.440 nan 8.360 nan 0.000 0.449 214 A N 0.547 123.268 122.820 -0.164 0.000 1.930 214 A HA -0.148 4.173 4.320 0.002 0.000 0.217 214 A C 1.991 179.238 177.584 -0.563 0.000 1.175 214 A CA 1.130 52.906 52.037 -0.435 0.000 0.627 214 A CB -0.870 17.939 19.000 -0.317 0.000 0.815 214 A HN 0.514 nan 8.150 nan 0.000 0.443 215 F N 1.008 120.784 119.950 -0.290 0.000 2.095 215 F HA -0.193 4.335 4.527 0.002 0.000 0.298 215 F C 2.734 178.434 175.800 -0.168 0.000 1.104 215 F CA 1.968 59.883 58.000 -0.142 0.000 1.232 215 F CB -0.364 38.592 39.000 -0.073 0.000 0.987 215 F HN 0.255 nan 8.300 nan 0.000 0.475 216 S N -0.071 115.601 115.700 -0.045 0.000 2.370 216 S HA -0.207 4.265 4.470 0.002 0.000 0.226 216 S C 2.050 176.525 174.600 -0.208 0.000 1.033 216 S CA 1.551 59.683 58.200 -0.114 0.000 1.011 216 S CB -0.533 62.653 63.200 -0.025 0.000 0.852 216 S HN 0.497 nan 8.310 nan 0.000 0.457 217 E N 0.662 120.698 120.200 -0.273 0.000 2.085 217 E HA -0.124 4.228 4.350 0.002 0.000 0.194 217 E C 1.829 178.320 176.600 -0.183 0.000 0.994 217 E CA 1.335 57.581 56.400 -0.256 0.000 0.801 217 E CB -0.609 28.890 29.700 -0.334 0.000 0.743 217 E HN 0.765 nan 8.360 nan 0.000 0.453 218 F N 1.113 120.949 119.950 -0.190 0.000 2.113 218 F HA -0.166 4.362 4.527 0.002 0.000 0.297 218 F C 2.818 178.405 175.800 -0.355 0.000 1.103 218 F CA 1.236 59.088 58.000 -0.247 0.000 1.248 218 F CB -0.574 38.274 39.000 -0.254 0.000 0.999 218 F HN 0.077 nan 8.300 nan 0.000 0.475 219 T N -1.899 112.450 114.554 -0.341 0.000 3.007 219 T HA -0.114 4.237 4.350 0.002 0.000 0.270 219 T C 1.548 176.111 174.700 -0.229 0.000 1.107 219 T CA 0.846 62.675 62.100 -0.451 0.000 1.118 219 T CB -0.338 68.150 68.868 -0.634 0.000 0.889 219 T HN 0.157 nan 8.240 nan 0.000 0.506 220 K N 1.046 121.355 120.400 -0.152 0.000 2.283 220 K HA 0.179 4.500 4.320 0.002 0.000 0.202 220 K C 1.863 178.426 176.600 -0.061 0.000 1.048 220 K CA 1.123 57.361 56.287 -0.081 0.000 0.948 220 K CB -0.216 32.248 32.500 -0.061 0.000 0.742 220 K HN 0.736 nan 8.250 nan 0.000 0.458 221 I N -2.846 117.683 120.570 -0.069 0.000 3.976 221 I HA 0.178 4.349 4.170 0.002 0.000 0.337 221 I C 1.372 177.444 176.117 -0.076 0.000 1.359 221 I CA -0.044 61.224 61.300 -0.052 0.000 1.098 221 I CB 0.209 38.191 38.000 -0.030 0.000 1.027 221 I HN -0.068 nan 8.210 nan 0.000 0.394 222 I N 1.335 121.830 120.570 -0.124 0.000 2.617 222 I HA -0.163 4.008 4.170 0.002 0.000 0.256 222 I C 2.156 178.236 176.117 -0.061 0.000 1.167 222 I CA 1.233 62.447 61.300 -0.144 0.000 1.469 222 I CB 0.170 37.975 38.000 -0.324 0.000 1.098 222 I HN 0.235 nan 8.210 nan 0.000 0.436 223 T N 1.888 116.422 114.554 -0.032 0.000 2.708 223 T HA -0.068 4.283 4.350 0.002 0.000 0.266 223 T C -0.589 174.112 174.700 0.002 0.000 1.037 223 T CA 1.563 63.671 62.100 0.013 0.000 1.146 223 T CB -1.182 67.704 68.868 0.030 0.000 0.865 223 T HN 0.290 nan 8.240 nan 0.000 0.435 224 P HA 0.042 nan 4.420 nan 0.000 0.218 224 P C 1.410 178.696 177.300 -0.023 0.000 1.149 224 P CA 1.047 64.139 63.100 -0.013 0.000 0.817 224 P CB -0.184 31.506 31.700 -0.017 0.000 0.785 225 A N -0.613 122.186 122.820 -0.035 0.000 1.902 225 A HA -0.168 4.153 4.320 0.002 0.000 0.217 225 A C 2.184 179.750 177.584 -0.031 0.000 1.181 225 A CA 1.438 53.447 52.037 -0.047 0.000 0.623 225 A CB -1.593 17.367 19.000 -0.068 0.000 0.818 225 A HN 0.111 nan 8.150 nan 0.000 0.443 226 I N -0.396 120.169 120.570 -0.008 0.000 2.252 226 I HA -0.211 3.961 4.170 0.002 0.000 0.245 226 I C 2.540 178.649 176.117 -0.013 0.000 1.102 226 I CA 1.677 62.975 61.300 -0.003 0.000 1.385 226 I CB -0.530 37.481 38.000 0.019 0.000 1.064 226 I HN 0.244 nan 8.210 nan 0.000 0.414 227 T N 0.409 114.960 114.554 -0.005 0.000 2.759 227 T HA -0.188 4.163 4.350 0.002 0.000 0.269 227 T C 2.006 176.704 174.700 -0.003 0.000 1.042 227 T CA 1.279 63.378 62.100 -0.002 0.000 1.140 227 T CB -0.259 68.610 68.868 0.003 0.000 0.864 227 T HN 0.310 nan 8.240 nan 0.000 0.455 228 R N 0.314 120.808 120.500 -0.010 0.000 2.120 228 R HA -0.023 4.319 4.340 0.002 0.000 0.234 228 R C 2.475 178.785 176.300 0.016 0.000 1.123 228 R CA 0.869 56.966 56.100 -0.005 0.000 0.975 228 R CB -0.560 29.722 30.300 -0.030 0.000 0.866 228 R HN 0.273 nan 8.270 nan 0.000 0.446 229 V N 0.377 120.288 119.914 -0.005 0.000 2.358 229 V HA -0.199 3.923 4.120 0.002 0.000 0.246 229 V C 2.338 178.444 176.094 0.020 0.000 1.047 229 V CA 1.492 63.797 62.300 0.008 0.000 1.035 229 V CB -0.315 31.486 31.823 -0.037 0.000 0.658 229 V HN 0.101 nan 8.190 nan 0.000 0.452 230 V N 0.374 120.279 119.914 -0.016 0.000 2.287 230 V HA -0.276 3.846 4.120 0.002 0.000 0.248 230 V C 2.305 178.380 176.094 -0.031 0.000 1.053 230 V CA 2.247 64.527 62.300 -0.033 0.000 1.027 230 V CB -0.767 31.054 31.823 -0.002 0.000 0.646 230 V HN 0.543 nan 8.190 nan 0.000 0.447 231 D N -0.449 119.954 120.400 0.005 0.000 2.144 231 D HA -0.178 4.463 4.640 0.002 0.000 0.199 231 D C 1.874 178.173 176.300 -0.002 0.000 0.984 231 D CA 1.350 55.354 54.000 0.007 0.000 0.834 231 D CB -0.339 40.473 40.800 0.020 0.000 0.955 231 D HN 0.493 nan 8.370 nan 0.000 0.465 232 F N 1.828 121.711 119.950 -0.112 0.000 2.075 232 F HA -0.143 4.385 4.527 0.002 0.000 0.297 232 F C 2.198 177.880 175.800 -0.198 0.000 1.113 232 F CA 1.721 59.645 58.000 -0.127 0.000 1.218 232 F CB -0.452 38.477 39.000 -0.119 0.000 0.984 232 F HN -0.055 nan 8.300 nan 0.000 0.472 233 A N 0.578 123.113 122.820 -0.475 0.000 1.908 233 A HA -0.233 4.089 4.320 0.002 0.000 0.218 233 A C 2.209 179.412 177.584 -0.635 0.000 1.181 233 A CA 1.992 53.472 52.037 -0.929 0.000 0.627 233 A CB -0.823 17.363 19.000 -1.358 0.000 0.818 233 A HN 0.518 nan 8.150 nan 0.000 0.445 234 K N -0.357 119.895 120.400 -0.247 0.000 2.360 234 K HA -0.086 4.235 4.320 0.002 0.000 0.201 234 K C 1.493 178.080 176.600 -0.022 0.000 1.046 234 K CA 1.291 57.611 56.287 0.056 0.000 0.945 234 K CB -0.083 32.457 32.500 0.066 0.000 0.750 234 K HN 0.407 nan 8.250 nan 0.000 0.464 235 K N 0.530 120.830 120.400 -0.166 0.000 2.444 235 K HA 0.111 4.432 4.320 0.002 0.000 0.193 235 K C -0.131 176.374 176.600 -0.158 0.000 1.024 235 K CA 0.133 56.334 56.287 -0.144 0.000 1.077 235 K CB 0.254 32.662 32.500 -0.153 0.000 0.833 235 K HN 0.047 nan 8.250 nan 0.000 0.517 236 L N 1.472 122.579 121.223 -0.193 0.000 2.257 236 L HA 0.212 4.553 4.340 0.002 0.000 0.290 236 L C -1.885 175.014 176.870 0.049 0.000 1.044 236 L CA -2.054 52.733 54.840 -0.088 0.000 0.810 236 L CB 1.150 43.116 42.059 -0.156 0.000 1.193 236 L HN -0.205 nan 8.230 nan 0.000 0.425 237 P HA -0.131 nan 4.420 nan 0.000 0.216 237 P C 1.625 178.963 177.300 0.065 0.000 1.150 237 P CA 1.462 64.590 63.100 0.046 0.000 0.837 237 P CB 0.214 31.928 31.700 0.025 0.000 0.786 238 M N -3.195 116.463 119.600 0.098 0.000 2.374 238 M HA -0.089 4.392 4.480 0.002 0.000 0.264 238 M C 1.850 178.230 176.300 0.132 0.000 1.067 238 M CA 1.414 56.774 55.300 0.100 0.000 1.103 238 M CB -0.532 32.139 32.600 0.117 0.000 1.402 238 M HN -0.058 nan 8.290 nan 0.000 0.444 239 F N 0.803 120.753 119.950 -0.000 0.000 2.179 239 F HA -0.103 4.425 4.527 0.002 0.000 0.292 239 F C 2.584 178.365 175.800 -0.031 0.000 1.089 239 F CA 1.546 59.531 58.000 -0.024 0.000 1.295 239 F CB -0.235 38.725 39.000 -0.067 0.000 1.041 239 F HN 0.101 nan 8.300 nan 0.000 0.487 240 S N 0.077 115.833 115.700 0.093 0.000 2.515 240 S HA -0.179 4.293 4.470 0.002 0.000 0.231 240 S C 1.540 176.082 174.600 -0.098 0.000 0.987 240 S CA 0.831 59.016 58.200 -0.024 0.000 0.936 240 S CB -0.927 62.318 63.200 0.076 0.000 0.766 240 S HN 0.772 nan 8.310 nan 0.000 0.528 241 E N 0.844 120.998 120.200 -0.077 0.000 2.489 241 E HA 0.192 4.543 4.350 0.002 0.000 0.193 241 E C 0.297 176.832 176.600 -0.108 0.000 1.057 241 E CA -0.349 56.007 56.400 -0.073 0.000 0.866 241 E CB -0.242 29.436 29.700 -0.037 0.000 0.916 241 E HN 0.482 nan 8.360 nan 0.000 0.500 242 L N 2.027 123.142 121.223 -0.180 0.000 2.464 242 L HA 0.249 4.590 4.340 0.002 0.000 0.264 242 L C -1.746 175.014 176.870 -0.184 0.000 1.199 242 L CA -2.081 52.645 54.840 -0.190 0.000 0.818 242 L CB -0.084 41.808 42.059 -0.279 0.000 1.102 242 L HN -0.036 nan 8.230 nan 0.000 0.473 246 D N 1.250 121.598 120.400 -0.088 0.000 2.117 246 D HA -0.095 4.546 4.640 0.002 0.000 0.198 246 D C 1.643 177.875 176.300 -0.114 0.000 0.982 246 D CA 1.181 55.129 54.000 -0.087 0.000 0.828 246 D CB 0.056 40.794 40.800 -0.102 0.000 0.967 246 D HN 0.241 nan 8.370 nan 0.000 0.464 247 Q N -0.082 119.575 119.800 -0.238 0.000 2.096 247 Q HA -0.125 4.217 4.340 0.002 0.000 0.204 247 Q C 2.114 178.142 176.000 0.046 0.000 0.982 247 Q CA 0.728 56.331 55.803 -0.333 0.000 0.850 247 Q CB 0.063 28.446 28.738 -0.592 0.000 0.901 247 Q HN 0.305 nan 8.270 nan 0.000 0.422 248 I N 0.711 121.282 120.570 0.002 0.000 2.179 248 I HA -0.252 3.919 4.170 0.002 0.000 0.242 248 I C 2.320 178.452 176.117 0.025 0.000 1.088 248 I CA 1.388 62.703 61.300 0.026 0.000 1.357 248 I CB -0.993 37.002 38.000 -0.008 0.000 1.051 248 I HN 0.245 nan 8.210 nan 0.000 0.409 249 I N 0.497 121.074 120.570 0.011 0.000 2.163 249 I HA -0.313 3.858 4.170 0.002 0.000 0.243 249 I C 2.605 178.746 176.117 0.040 0.000 1.085 249 I CA 1.310 62.617 61.300 0.012 0.000 1.347 249 I CB -0.298 37.704 38.000 0.003 0.000 1.044 249 I HN 0.158 nan 8.210 nan 0.000 0.408 250 L N -0.016 121.259 121.223 0.088 0.000 2.046 250 L HA -0.228 4.113 4.340 0.002 0.000 0.208 250 L C 2.543 179.479 176.870 0.111 0.000 1.077 250 L CA 1.347 56.268 54.840 0.134 0.000 0.747 250 L CB -0.537 41.678 42.059 0.261 0.000 0.896 250 L HN 0.290 nan 8.230 nan 0.000 0.432 251 L N -0.305 120.996 121.223 0.130 0.000 2.027 251 L HA -0.214 4.127 4.340 0.002 0.000 0.206 251 L C 2.676 179.520 176.870 -0.043 0.000 1.074 251 L CA 1.422 56.284 54.840 0.037 0.000 0.745 251 L CB -0.401 41.692 42.059 0.057 0.000 0.898 251 L HN 0.199 nan 8.230 nan 0.000 0.433 252 K N -0.175 120.190 120.400 -0.057 0.000 2.097 252 K HA -0.119 4.203 4.320 0.002 0.000 0.206 252 K C 2.101 178.671 176.600 -0.051 0.000 1.049 252 K CA 1.257 57.471 56.287 -0.123 0.000 0.933 252 K CB -0.482 31.956 32.500 -0.103 0.000 0.717 252 K HN 0.405 nan 8.250 nan 0.000 0.442 253 G N 1.149 109.947 108.800 -0.004 0.000 2.422 253 G HA2 -0.269 3.693 3.960 0.002 0.000 0.218 253 G HA3 -0.269 3.693 3.960 0.002 0.000 0.218 253 G C 1.671 176.591 174.900 0.033 0.000 1.146 253 G CA 1.198 46.312 45.100 0.023 0.000 0.769 253 G HN 0.549 nan 8.290 nan 0.000 0.547 254 C N -2.320 116.990 119.300 0.017 0.000 3.183 254 C HA 0.396 4.858 4.460 0.002 0.000 0.285 254 C C 2.469 177.464 174.990 0.009 0.000 1.313 254 C CA -0.316 58.708 59.018 0.009 0.000 1.711 254 C CB -1.040 26.695 27.740 -0.009 0.000 2.135 254 C HN 0.381 nan 8.230 nan 0.000 0.651 255 C N 1.506 120.812 119.300 0.011 0.000 2.413 255 C HA -0.130 4.331 4.460 0.002 0.000 0.276 255 C C 2.773 177.817 174.990 0.089 0.000 1.236 255 C CA 2.259 61.279 59.018 0.004 0.000 1.735 255 C CB -1.089 26.577 27.740 -0.124 0.000 2.031 255 C HN 0.706 nan 8.230 nan 0.000 0.474 256 M N 1.056 120.785 119.600 0.215 0.000 2.254 256 M HA -0.037 4.444 4.480 0.002 0.000 0.265 256 M C 1.874 178.144 176.300 -0.051 0.000 1.066 256 M CA 1.734 57.066 55.300 0.053 0.000 1.123 256 M CB -0.841 31.708 32.600 -0.085 0.000 1.388 256 M HN 0.455 nan 8.290 nan 0.000 0.425 257 E N -0.073 120.114 120.200 -0.023 0.000 2.058 257 E HA -0.208 4.143 4.350 0.002 0.000 0.194 257 E C 2.014 178.551 176.600 -0.104 0.000 0.997 257 E CA 1.892 58.254 56.400 -0.064 0.000 0.801 257 E CB -0.368 29.304 29.700 -0.047 0.000 0.746 257 E HN 0.561 nan 8.360 nan 0.000 0.450 258 I N 0.434 120.942 120.570 -0.104 0.000 2.233 258 I HA -0.251 3.921 4.170 0.002 0.000 0.243 258 I C 2.485 178.504 176.117 -0.164 0.000 1.093 258 I CA 0.943 62.148 61.300 -0.159 0.000 1.380 258 I CB -0.177 37.719 38.000 -0.173 0.000 1.067 258 I HN 0.148 nan 8.210 nan 0.000 0.413 259 M N -0.040 119.485 119.600 -0.125 0.000 2.149 259 M HA -0.197 4.284 4.480 0.002 0.000 0.261 259 M C 2.492 178.687 176.300 -0.175 0.000 1.064 259 M CA 1.663 56.880 55.300 -0.138 0.000 1.102 259 M CB -0.393 32.148 32.600 -0.098 0.000 1.369 259 M HN 0.149 nan 8.290 nan 0.000 0.408 260 S N 0.854 116.451 115.700 -0.172 0.000 2.382 260 S HA -0.117 4.354 4.470 0.002 0.000 0.228 260 S C 1.725 176.206 174.600 -0.198 0.000 1.027 260 S CA 1.080 59.167 58.200 -0.188 0.000 0.991 260 S CB -0.356 62.745 63.200 -0.164 0.000 0.823 260 S HN 0.361 nan 8.310 nan 0.000 0.469 261 L N 2.068 123.176 121.223 -0.191 0.000 2.046 261 L HA 0.003 4.344 4.340 0.002 0.000 0.208 261 L C 2.135 178.875 176.870 -0.217 0.000 1.077 261 L CA 1.691 56.409 54.840 -0.203 0.000 0.747 261 L CB -0.445 41.489 42.059 -0.207 0.000 0.896 261 L HN 0.090 nan 8.230 nan 0.000 0.432 262 R N -0.508 119.862 120.500 -0.217 0.000 2.096 262 R HA -0.077 4.264 4.340 0.002 0.000 0.235 262 R C 2.248 178.389 176.300 -0.266 0.000 1.127 262 R CA 1.233 57.203 56.100 -0.217 0.000 0.968 262 R CB -0.580 29.607 30.300 -0.187 0.000 0.861 262 R HN 0.551 nan 8.270 nan 0.000 0.440 263 A N 1.114 123.774 122.820 -0.266 0.000 1.872 263 A HA -0.024 4.297 4.320 0.002 0.000 0.214 263 A C 2.363 179.757 177.584 -0.317 0.000 1.187 263 A CA 1.380 53.230 52.037 -0.310 0.000 0.614 263 A CB -0.620 18.201 19.000 -0.298 0.000 0.826 263 A HN 0.363 nan 8.150 nan 0.000 0.442 264 A N 0.138 122.793 122.820 -0.274 0.000 1.940 264 A HA -0.074 4.248 4.320 0.002 0.000 0.219 264 A C 2.217 179.692 177.584 -0.182 0.000 1.176 264 A CA 2.182 54.074 52.037 -0.241 0.000 0.631 264 A CB -1.286 17.577 19.000 -0.227 0.000 0.814 264 A HN 1.222 nan 8.150 nan 0.000 0.446 265 V N -2.930 116.865 119.914 -0.197 0.000 3.305 265 V HA 0.027 4.149 4.120 0.002 0.000 0.269 265 V C 1.383 177.356 176.094 -0.202 0.000 1.157 265 V CA 1.461 63.676 62.300 -0.142 0.000 1.157 265 V CB -0.871 30.885 31.823 -0.112 0.000 0.772 265 V HN 0.499 nan 8.190 nan 0.000 0.498 266 R N -0.498 119.762 120.500 -0.399 0.000 2.586 266 R HA 0.269 4.610 4.340 0.002 0.000 0.306 266 R C -0.147 175.924 176.300 -0.381 0.000 1.079 266 R CA -0.508 55.118 56.100 -0.790 0.000 1.083 266 R CB 0.007 29.503 30.300 -1.339 0.000 1.306 266 R HN 0.622 nan 8.270 nan 0.000 0.567 267 Y N 1.730 121.896 120.300 -0.223 0.000 2.526 267 Y HA 0.000 4.551 4.550 0.002 0.000 0.330 267 Y C -0.229 175.732 175.900 0.101 0.000 1.156 267 Y CA -0.598 57.438 58.100 -0.107 0.000 1.419 267 Y CB 0.560 38.955 38.460 -0.109 0.000 1.250 267 Y HN 0.001 nan 8.280 nan 0.000 0.540 268 D N 8.030 128.073 120.400 -0.596 0.000 2.414 268 D HA 0.352 4.994 4.640 0.002 0.000 0.232 268 D C -2.200 173.682 176.300 -0.696 0.000 1.070 268 D CA -2.422 51.353 54.000 -0.376 0.000 0.839 268 D CB 1.833 42.596 40.800 -0.062 0.000 1.079 268 D HN 0.285 nan 8.370 nan 0.000 0.521 269 P HA -0.145 nan 4.420 nan 0.000 0.216 269 P C 1.089 178.367 177.300 -0.036 0.000 1.150 269 P CA 0.803 63.828 63.100 -0.126 0.000 0.837 269 P CB 0.326 32.090 31.700 0.107 0.000 0.786 270 E N -0.262 119.922 120.200 -0.026 0.000 2.051 270 E HA -0.137 4.214 4.350 0.002 0.000 0.192 270 E C 1.757 178.381 176.600 0.040 0.000 0.991 270 E CA 1.895 58.307 56.400 0.020 0.000 0.799 270 E CB -0.156 29.556 29.700 0.021 0.000 0.748 270 E HN 0.278 nan 8.360 nan 0.000 0.449 271 S N -0.217 115.510 115.700 0.046 0.000 2.548 271 S HA -0.028 4.444 4.470 0.002 0.000 0.215 271 S C 0.408 175.084 174.600 0.127 0.000 0.976 271 S CA 0.569 58.843 58.200 0.122 0.000 0.908 271 S CB 0.352 63.709 63.200 0.262 0.000 0.781 271 S HN 0.248 nan 8.310 nan 0.000 0.519 272 D N 1.736 122.162 120.400 0.042 0.000 2.689 272 D HA -0.145 4.496 4.640 0.002 0.000 0.237 272 D C -0.083 176.425 176.300 0.347 0.000 1.148 272 D CA 1.307 55.410 54.000 0.170 0.000 0.656 272 D CB -1.537 39.407 40.800 0.240 0.000 1.050 272 D HN 0.744 nan 8.370 nan 0.000 0.426 273 T N -2.252 112.411 114.554 0.182 0.000 2.916 273 T HA 0.721 5.072 4.350 0.002 0.000 0.292 273 T C 0.321 175.055 174.700 0.057 0.000 1.055 273 T CA -1.167 61.112 62.100 0.300 0.000 1.009 273 T CB 1.613 70.587 68.868 0.177 0.000 1.118 273 T HN 0.146 nan 8.240 nan 0.000 0.497 274 L N 1.300 122.479 121.223 -0.074 0.000 2.334 274 L HA 0.558 4.900 4.340 0.002 0.000 0.275 274 L C 0.108 176.861 176.870 -0.195 0.000 1.036 274 L CA -0.895 53.781 54.840 -0.273 0.000 0.807 274 L CB 1.861 43.601 42.059 -0.531 0.000 1.231 274 L HN 0.783 nan 8.230 nan 0.000 0.438 275 T N 3.741 118.136 114.554 -0.265 0.000 2.770 275 T HA 0.446 4.797 4.350 0.002 0.000 0.297 275 T C -0.027 174.516 174.700 -0.261 0.000 0.997 275 T CA -0.467 61.501 62.100 -0.220 0.000 0.949 275 T CB 0.442 69.227 68.868 -0.139 0.000 0.941 275 T HN 0.264 nan 8.240 nan 0.000 0.457 276 L N 2.773 123.883 121.223 -0.189 0.000 2.360 276 L HA 0.245 4.587 4.340 0.002 0.000 0.276 276 L C 0.926 177.709 176.870 -0.146 0.000 1.121 276 L CA -0.357 54.370 54.840 -0.189 0.000 0.845 276 L CB 0.569 42.526 42.059 -0.170 0.000 1.143 276 L HN 0.810 nan 8.230 nan 0.000 0.452 277 S N 2.282 117.883 115.700 -0.164 0.000 3.476 277 S HA -0.224 4.247 4.470 0.002 0.000 0.309 277 S C 1.251 175.792 174.600 -0.099 0.000 1.222 277 S CA 0.870 58.996 58.200 -0.123 0.000 0.922 277 S CB -1.393 61.757 63.200 -0.083 0.000 1.023 277 S HN 1.316 nan 8.310 nan 0.000 0.591 278 G N 0.862 109.579 108.800 -0.138 0.000 2.168 278 G HA2 -0.365 3.597 3.960 0.002 0.000 0.257 278 G HA3 -0.365 3.597 3.960 0.002 0.000 0.257 278 G C 0.352 175.289 174.900 0.062 0.000 0.997 278 G CA 1.506 46.583 45.100 -0.039 0.000 0.708 278 G HN 1.000 nan 8.290 nan 0.000 0.520 279 E N -2.062 118.142 120.200 0.006 0.000 2.535 279 E HA 0.354 4.706 4.350 0.002 0.000 0.216 279 E C 1.107 177.702 176.600 -0.008 0.000 0.845 279 E CA -0.297 56.115 56.400 0.019 0.000 1.306 279 E CB 0.301 30.010 29.700 0.015 0.000 1.291 279 E HN 0.469 nan 8.360 nan 0.000 0.635 280 M N 2.404 121.985 119.600 -0.030 0.000 2.043 280 M HA 0.569 5.050 4.480 0.002 0.000 0.322 280 M C -1.335 174.921 176.300 -0.074 0.000 0.962 280 M CA -0.562 54.724 55.300 -0.025 0.000 0.927 280 M CB 1.495 34.115 32.600 0.034 0.000 1.466 280 M HN 0.148 nan 8.290 nan 0.000 0.412 281 A N 4.914 127.625 122.820 -0.182 0.000 2.362 281 A HA 0.597 4.918 4.320 0.002 0.000 0.276 281 A C -0.440 177.109 177.584 -0.057 0.000 1.153 281 A CA -0.525 51.343 52.037 -0.281 0.000 0.813 281 A CB 0.176 18.630 19.000 -0.910 0.000 1.081 281 A HN 0.857 nan 8.150 nan 0.000 0.507 282 V N 0.423 120.373 119.914 0.060 0.000 2.823 282 V HA 0.668 4.789 4.120 0.002 0.000 0.312 282 V C -0.441 175.857 176.094 0.340 0.000 1.072 282 V CA -1.287 61.142 62.300 0.215 0.000 0.937 282 V CB 1.730 33.678 31.823 0.207 0.000 1.013 282 V HN 0.748 nan 8.190 nan 0.000 0.430 283 K N 2.310 122.898 120.400 0.313 0.000 2.090 283 K HA 0.490 4.811 4.320 0.002 0.000 0.250 283 K C 1.182 177.840 176.600 0.097 0.000 1.004 283 K CA -0.533 55.900 56.287 0.243 0.000 0.919 283 K CB 1.501 34.091 32.500 0.150 0.000 1.045 283 K HN 0.737 nan 8.250 nan 0.000 0.471 284 R N 1.040 121.309 120.500 -0.385 0.000 2.094 284 R HA -0.216 4.125 4.340 0.002 0.000 0.239 284 R C 2.046 178.232 176.300 -0.189 0.000 1.137 284 R CA 1.886 57.550 56.100 -0.727 0.000 0.943 284 R CB -0.123 29.674 30.300 -0.839 0.000 0.850 284 R HN 0.710 nan 8.270 nan 0.000 0.433 285 E N 1.052 121.196 120.200 -0.092 0.000 2.077 285 E HA -0.262 4.090 4.350 0.002 0.000 0.193 285 E C 1.988 178.637 176.600 0.082 0.000 0.989 285 E CA 1.426 57.826 56.400 -0.001 0.000 0.800 285 E CB 0.095 29.798 29.700 0.005 0.000 0.746 285 E HN 0.438 nan 8.360 nan 0.000 0.452 286 Q N 0.090 119.970 119.800 0.134 0.000 2.050 286 Q HA -0.182 4.160 4.340 0.002 0.000 0.202 286 Q C 2.378 178.616 176.000 0.396 0.000 0.980 286 Q CA 1.377 57.324 55.803 0.241 0.000 0.840 286 Q CB -0.172 28.735 28.738 0.280 0.000 0.898 286 Q HN 0.256 nan 8.270 nan 0.000 0.424 287 L N 1.321 122.735 121.223 0.318 0.000 2.093 287 L HA -0.169 4.172 4.340 0.002 0.000 0.208 287 L C 2.244 179.233 176.870 0.198 0.000 1.085 287 L CA 1.780 56.727 54.840 0.180 0.000 0.755 287 L CB -0.383 41.728 42.059 0.086 0.000 0.904 287 L HN 0.057 nan 8.230 nan 0.000 0.435 288 K N -0.732 119.761 120.400 0.155 0.000 2.032 288 K HA -0.197 4.124 4.320 0.002 0.000 0.209 288 K C 1.660 178.354 176.600 0.157 0.000 1.048 288 K CA 1.799 58.161 56.287 0.124 0.000 0.927 288 K CB -0.070 32.467 32.500 0.061 0.000 0.712 288 K HN 0.380 nan 8.250 nan 0.000 0.441 289 N N -0.253 118.548 118.700 0.168 0.000 2.446 289 N HA -0.031 4.711 4.740 0.002 0.000 0.179 289 N C 1.318 176.946 175.510 0.197 0.000 1.054 289 N CA 0.958 54.095 53.050 0.144 0.000 0.905 289 N CB 0.190 38.736 38.487 0.097 0.000 0.973 289 N HN 0.330 nan 8.380 nan 0.000 0.448 290 G N -0.859 108.146 108.800 0.342 0.000 3.181 290 G HA2 0.347 4.309 3.960 0.002 0.000 0.219 290 G HA3 0.347 4.309 3.960 0.002 0.000 0.219 290 G C 0.938 176.166 174.900 0.546 0.000 1.182 290 G CA 0.493 45.845 45.100 0.420 0.000 0.791 290 G HN 0.426 nan 8.290 nan 0.000 0.537 291 G N -0.408 108.632 108.800 0.400 0.000 2.705 291 G HA2 -0.224 3.738 3.960 0.002 0.000 0.193 291 G HA3 -0.224 3.738 3.960 0.002 0.000 0.193 291 G C 1.185 176.263 174.900 0.297 0.000 1.015 291 G CA 0.095 45.437 45.100 0.404 0.000 0.743 291 G HN 0.240 nan 8.290 nan 0.000 0.476 292 L N 1.468 122.844 121.223 0.254 0.000 2.313 292 L HA 0.325 4.666 4.340 0.002 0.000 0.214 292 L C 2.272 179.230 176.870 0.148 0.000 1.119 292 L CA 1.126 56.083 54.840 0.196 0.000 0.809 292 L CB -0.772 41.365 42.059 0.131 0.000 0.933 292 L HN 0.851 nan 8.230 nan 0.000 0.449 293 G N 0.830 109.709 108.800 0.131 0.000 2.596 293 G HA2 -0.409 3.553 3.960 0.002 0.000 0.295 293 G HA3 -0.409 3.553 3.960 0.002 0.000 0.295 293 G C 0.853 175.800 174.900 0.077 0.000 1.240 293 G CA 1.003 46.159 45.100 0.094 0.000 0.985 293 G HN 0.239 nan 8.290 nan 0.000 0.555 294 V N -1.009 118.942 119.914 0.062 0.000 2.867 294 V HA -0.007 4.115 4.120 0.002 0.000 0.260 294 V C 2.807 178.935 176.094 0.056 0.000 1.099 294 V CA 2.386 64.715 62.300 0.049 0.000 1.122 294 V CB -0.764 31.082 31.823 0.038 0.000 0.708 294 V HN 1.029 nan 8.190 nan 0.000 0.490 295 V N 0.806 120.763 119.914 0.072 0.000 2.469 295 V HA -0.248 3.873 4.120 0.002 0.000 0.251 295 V C 2.894 179.030 176.094 0.070 0.000 1.064 295 V CA 2.411 64.752 62.300 0.069 0.000 1.066 295 V CB -0.885 30.997 31.823 0.098 0.000 0.667 295 V HN 0.734 nan 8.190 nan 0.000 0.461 296 S N -0.098 115.659 115.700 0.095 0.000 2.356 296 S HA -0.234 4.237 4.470 0.002 0.000 0.223 296 S C 1.783 176.514 174.600 0.219 0.000 1.032 296 S CA 1.813 60.107 58.200 0.157 0.000 1.005 296 S CB -0.428 62.863 63.200 0.153 0.000 0.867 296 S HN 0.679 nan 8.310 nan 0.000 0.449 297 D N 1.592 122.057 120.400 0.109 0.000 2.117 297 D HA -0.063 4.578 4.640 0.002 0.000 0.197 297 D C 2.269 178.622 176.300 0.088 0.000 0.987 297 D CA 1.317 55.364 54.000 0.078 0.000 0.829 297 D CB -0.637 40.174 40.800 0.019 0.000 0.961 297 D HN 0.540 nan 8.370 nan 0.000 0.460 298 A N 1.124 123.976 122.820 0.054 0.000 1.908 298 A HA -0.154 4.167 4.320 0.002 0.000 0.218 298 A C 2.399 179.980 177.584 -0.006 0.000 1.181 298 A CA 0.966 53.011 52.037 0.014 0.000 0.627 298 A CB -0.715 18.286 19.000 0.001 0.000 0.818 298 A HN 0.185 nan 8.150 nan 0.000 0.445 299 I N -2.113 118.460 120.570 0.006 0.000 2.202 299 I HA -0.224 3.947 4.170 0.002 0.000 0.242 299 I C 2.287 178.327 176.117 -0.127 0.000 1.091 299 I CA 1.310 62.561 61.300 -0.082 0.000 1.368 299 I CB -0.454 37.473 38.000 -0.122 0.000 1.058 299 I HN 0.279 nan 8.210 nan 0.000 0.410 300 F N 1.190 121.071 119.950 -0.115 0.000 2.134 300 F HA -0.235 4.293 4.527 0.002 0.000 0.299 300 F C 2.689 178.326 175.800 -0.272 0.000 1.097 300 F CA 1.820 59.721 58.000 -0.165 0.000 1.264 300 F CB -0.409 38.545 39.000 -0.075 0.000 1.001 300 F HN 0.113 nan 8.300 nan 0.000 0.479 301 E N 0.450 120.653 120.200 0.006 0.000 2.051 301 E HA -0.256 4.095 4.350 0.002 0.000 0.192 301 E C 2.266 178.779 176.600 -0.146 0.000 0.991 301 E CA 1.324 57.681 56.400 -0.072 0.000 0.799 301 E CB -0.337 29.342 29.700 -0.035 0.000 0.748 301 E HN 0.356 nan 8.360 nan 0.000 0.449 302 L N 0.710 121.844 121.223 -0.149 0.000 2.017 302 L HA -0.062 4.279 4.340 0.002 0.000 0.208 302 L C 2.314 179.041 176.870 -0.238 0.000 1.073 302 L CA 2.516 57.243 54.840 -0.188 0.000 0.745 302 L CB -0.970 40.980 42.059 -0.182 0.000 0.894 302 L HN 0.190 nan 8.230 nan 0.000 0.432 303 G N -0.796 107.830 108.800 -0.289 0.000 2.440 303 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 303 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 303 G C 1.710 176.375 174.900 -0.392 0.000 1.154 303 G CA 0.954 45.870 45.100 -0.306 0.000 0.767 303 G HN 0.475 nan 8.290 nan 0.000 0.552 304 K N 0.949 120.948 120.400 -0.667 0.000 2.057 304 K HA -0.118 4.203 4.320 0.002 0.000 0.207 304 K C 2.808 179.339 176.600 -0.115 0.000 1.049 304 K CA 1.852 57.830 56.287 -0.515 0.000 0.931 304 K CB -0.226 31.996 32.500 -0.463 0.000 0.714 304 K HN 0.415 nan 8.250 nan 0.000 0.440 305 S N 0.561 116.198 115.700 -0.104 0.000 2.406 305 S HA -0.078 4.393 4.470 0.002 0.000 0.228 305 S C 1.980 176.620 174.600 0.067 0.000 1.020 305 S CA 0.774 58.982 58.200 0.014 0.000 0.965 305 S CB -0.481 62.714 63.200 -0.008 0.000 0.798 305 S HN 0.328 nan 8.310 nan 0.000 0.488 306 L N 1.451 122.611 121.223 -0.105 0.000 2.275 306 L HA -0.038 4.304 4.340 0.002 0.000 0.215 306 L C 2.803 179.767 176.870 0.158 0.000 1.119 306 L CA 0.865 55.622 54.840 -0.138 0.000 0.790 306 L CB -0.820 41.107 42.059 -0.220 0.000 0.919 306 L HN 0.347 nan 8.230 nan 0.000 0.443 307 S N 0.354 116.161 115.700 0.177 0.000 2.380 307 S HA -0.260 4.212 4.470 0.002 0.000 0.229 307 S C 2.051 176.813 174.600 0.269 0.000 1.043 307 S CA 1.611 59.953 58.200 0.237 0.000 1.038 307 S CB -0.235 63.120 63.200 0.257 0.000 0.872 307 S HN 0.560 nan 8.310 nan 0.000 0.456 308 A N -0.397 122.601 122.820 0.297 0.000 2.206 308 A HA 0.200 4.521 4.320 0.002 0.000 0.211 308 A C 1.570 179.342 177.584 0.313 0.000 1.158 308 A CA 0.474 52.665 52.037 0.256 0.000 0.761 308 A CB -0.642 18.462 19.000 0.173 0.000 0.801 308 A HN 0.550 nan 8.150 nan 0.000 0.473 309 F N -0.030 120.024 119.950 0.173 0.000 2.615 309 F HA 0.010 4.538 4.527 0.003 0.000 0.297 309 F C 0.572 176.603 175.800 0.384 0.000 1.124 309 F CA 0.221 58.394 58.000 0.288 0.000 1.451 309 F CB -0.015 39.057 39.000 0.120 0.000 1.103 309 F HN 0.206 nan 8.300 nan 0.000 0.569 310 N N 1.880 120.850 118.700 0.450 0.000 2.699 310 N HA -0.208 4.533 4.740 0.002 0.000 0.256 310 N C -0.529 175.239 175.510 0.430 0.000 0.993 310 N CA 0.494 53.764 53.050 0.367 0.000 0.759 310 N CB -1.590 37.076 38.487 0.299 0.000 0.906 310 N HN 0.291 nan 8.380 nan 0.000 0.541 311 L N 0.432 121.901 121.223 0.410 0.000 2.461 311 L HA 0.047 4.388 4.340 0.002 0.000 0.272 311 L C 1.281 178.340 176.870 0.315 0.000 1.197 311 L CA -0.055 55.031 54.840 0.410 0.000 0.836 311 L CB 0.325 42.554 42.059 0.283 0.000 1.105 311 L HN 0.266 nan 8.230 nan 0.000 0.477 312 D N 0.042 120.642 120.400 0.332 0.000 2.487 312 D HA 0.092 4.733 4.640 0.002 0.000 0.262 312 D C 0.372 176.788 176.300 0.192 0.000 1.130 312 D CA -0.635 53.517 54.000 0.254 0.000 1.038 312 D CB 0.567 41.535 40.800 0.279 0.000 1.142 312 D HN 0.332 nan 8.370 nan 0.000 0.575 313 D N -0.600 119.901 120.400 0.168 0.000 2.158 313 D HA -0.137 4.505 4.640 0.002 0.000 0.197 313 D C 1.770 178.109 176.300 0.064 0.000 0.995 313 D CA 1.662 55.759 54.000 0.163 0.000 0.846 313 D CB -0.437 40.464 40.800 0.170 0.000 0.941 313 D HN 0.473 nan 8.370 nan 0.000 0.456 314 T N 0.797 115.369 114.554 0.030 0.000 2.708 314 T HA -0.121 4.230 4.350 0.002 0.000 0.266 314 T C 1.840 176.407 174.700 -0.222 0.000 1.037 314 T CA 1.149 63.150 62.100 -0.166 0.000 1.146 314 T CB -0.128 68.469 68.868 -0.451 0.000 0.865 314 T HN 0.267 nan 8.240 nan 0.000 0.435 315 E N 0.316 120.522 120.200 0.010 0.000 2.072 315 E HA -0.078 4.274 4.350 0.002 0.000 0.191 315 E C 2.330 178.843 176.600 -0.145 0.000 0.985 315 E CA 0.801 57.244 56.400 0.071 0.000 0.801 315 E CB -0.167 29.830 29.700 0.494 0.000 0.750 315 E HN 0.220 nan 8.360 nan 0.000 0.452 316 V N 1.312 121.136 119.914 -0.151 0.000 2.343 316 V HA -0.286 3.836 4.120 0.002 0.000 0.247 316 V C 2.313 178.054 176.094 -0.590 0.000 1.051 316 V CA 1.840 63.931 62.300 -0.348 0.000 1.036 316 V CB -0.751 30.836 31.823 -0.392 0.000 0.654 316 V HN 0.338 nan 8.190 nan 0.000 0.451 317 A N -0.207 122.258 122.820 -0.591 0.000 1.908 317 A HA -0.170 4.151 4.320 0.002 0.000 0.218 317 A C 2.204 179.559 177.584 -0.381 0.000 1.181 317 A CA 1.909 53.660 52.037 -0.478 0.000 0.627 317 A CB -0.527 18.378 19.000 -0.158 0.000 0.818 317 A HN 0.520 nan 8.150 nan 0.000 0.445 318 L N -1.114 119.795 121.223 -0.523 0.000 2.156 318 L HA -0.092 4.249 4.340 0.002 0.000 0.208 318 L C 2.377 178.887 176.870 -0.600 0.000 1.095 318 L CA 0.193 54.631 54.840 -0.670 0.000 0.770 318 L CB -0.445 40.942 42.059 -1.120 0.000 0.914 318 L HN 0.257 nan 8.230 nan 0.000 0.439 319 L N 0.012 120.920 121.223 -0.525 0.000 2.012 319 L HA -0.244 4.097 4.340 0.002 0.000 0.210 319 L C 2.643 179.408 176.870 -0.175 0.000 1.073 319 L CA 1.817 56.583 54.840 -0.123 0.000 0.748 319 L CB -1.048 40.968 42.059 -0.072 0.000 0.891 319 L HN 0.327 nan 8.230 nan 0.000 0.431 320 Q N -1.331 118.288 119.800 -0.301 0.000 2.096 320 Q HA -0.207 4.135 4.340 0.002 0.000 0.204 320 Q C 2.228 178.155 176.000 -0.122 0.000 0.982 320 Q CA 1.814 57.442 55.803 -0.291 0.000 0.850 320 Q CB -0.277 28.060 28.738 -0.668 0.000 0.901 320 Q HN 0.581 nan 8.270 nan 0.000 0.422 321 A N 0.177 122.894 122.820 -0.172 0.000 1.930 321 A HA -0.112 4.209 4.320 0.002 0.000 0.217 321 A C 2.300 179.732 177.584 -0.254 0.000 1.175 321 A CA 1.140 52.961 52.037 -0.360 0.000 0.627 321 A CB -0.518 17.834 19.000 -1.081 0.000 0.815 321 A HN 0.214 nan 8.150 nan 0.000 0.443 322 V N 0.034 119.869 119.914 -0.132 0.000 2.427 322 V HA -0.220 3.901 4.120 0.002 0.000 0.248 322 V C 2.534 178.634 176.094 0.011 0.000 1.051 322 V CA 1.798 64.113 62.300 0.024 0.000 1.048 322 V CB -0.660 31.254 31.823 0.151 0.000 0.666 322 V HN 0.564 nan 8.190 nan 0.000 0.456 323 L N -0.862 120.346 121.223 -0.026 0.000 2.056 323 L HA -0.175 4.167 4.340 0.002 0.000 0.207 323 L C 2.431 179.295 176.870 -0.010 0.000 1.078 323 L CA 1.315 56.140 54.840 -0.025 0.000 0.749 323 L CB -0.593 41.431 42.059 -0.057 0.000 0.901 323 L HN 0.338 nan 8.230 nan 0.000 0.433 324 L N -0.438 120.773 121.223 -0.019 0.000 2.017 324 L HA -0.124 4.217 4.340 0.002 0.000 0.208 324 L C 1.607 178.509 176.870 0.053 0.000 1.073 324 L CA 1.707 56.547 54.840 -0.000 0.000 0.745 324 L CB -0.279 41.753 42.059 -0.045 0.000 0.894 324 L HN 0.154 nan 8.230 nan 0.000 0.432 325 M N 0.771 120.405 119.600 0.057 0.000 3.690 325 M HA 0.210 4.691 4.480 0.002 0.000 0.209 325 M C 0.245 176.598 176.300 0.088 0.000 1.403 325 M CA 0.257 55.622 55.300 0.109 0.000 1.621 325 M CB -1.434 31.260 32.600 0.157 0.000 1.056 325 M HN 0.327 nan 8.290 nan 0.000 0.593 326 S N 0.400 116.142 115.700 0.070 0.000 2.501 326 S HA 0.503 4.974 4.470 0.002 0.000 0.301 326 S C 1.040 175.668 174.600 0.047 0.000 1.096 326 S CA -0.495 57.737 58.200 0.053 0.000 1.063 326 S CB 1.214 64.436 63.200 0.037 0.000 1.042 326 S HN 0.630 nan 8.310 nan 0.000 0.494 327 T N 0.010 114.587 114.554 0.039 0.000 3.122 327 T HA 0.190 4.541 4.350 0.002 0.000 0.250 327 T C 0.336 175.049 174.700 0.021 0.000 1.067 327 T CA -0.105 62.013 62.100 0.029 0.000 0.966 327 T CB -0.265 68.618 68.868 0.026 0.000 1.002 327 T HN 0.509 nan 8.240 nan 0.000 0.542 328 D N 1.786 122.198 120.400 0.021 0.000 3.008 328 D HA 0.226 4.867 4.640 0.002 0.000 0.242 328 D C 0.113 176.422 176.300 0.015 0.000 1.222 328 D CA -0.124 53.884 54.000 0.015 0.000 0.883 328 D CB -0.153 40.654 40.800 0.012 0.000 1.110 328 D HN 0.294 nan 8.370 nan 0.000 0.455 329 R N -0.686 119.823 120.500 0.015 0.000 2.888 329 R HA 0.535 4.876 4.340 0.002 0.000 0.266 329 R C -0.322 175.983 176.300 0.008 0.000 1.020 329 R CA -0.823 55.285 56.100 0.013 0.000 0.963 329 R CB 1.528 31.839 30.300 0.017 0.000 1.197 329 R HN 0.015 nan 8.270 nan 0.000 0.481 330 S N -0.555 115.148 115.700 0.005 0.000 2.565 330 S HA 0.615 5.087 4.470 0.002 0.000 0.290 330 S C 0.748 175.347 174.600 -0.001 0.000 1.150 330 S CA 0.052 58.253 58.200 0.002 0.000 1.058 330 S CB 1.627 64.827 63.200 0.000 0.000 1.032 330 S HN 1.025 nan 8.310 nan 0.000 0.510 331 G N 0.931 109.729 108.800 -0.003 0.000 2.141 331 G HA2 -0.194 3.767 3.960 0.002 0.000 0.231 331 G HA3 -0.194 3.767 3.960 0.002 0.000 0.231 331 G C -0.145 174.750 174.900 -0.009 0.000 0.984 331 G CA -0.024 45.072 45.100 -0.007 0.000 0.660 331 G HN 0.773 nan 8.290 nan 0.000 0.525 332 L N 0.303 121.522 121.223 -0.006 0.000 2.426 332 L HA 0.537 4.879 4.340 0.002 0.000 0.271 332 L C 1.120 177.982 176.870 -0.012 0.000 1.169 332 L CA -0.867 53.968 54.840 -0.009 0.000 0.836 332 L CB 0.788 42.846 42.059 -0.001 0.000 1.112 332 L HN 0.274 nan 8.230 nan 0.000 0.465 336 D N 1.152 121.556 120.400 0.007 0.000 2.144 336 D HA -0.186 4.456 4.640 0.002 0.000 0.200 336 D C 1.879 178.186 176.300 0.012 0.000 0.978 336 D CA 2.071 56.077 54.000 0.010 0.000 0.833 336 D CB 0.128 40.931 40.800 0.005 0.000 0.961 336 D HN 0.462 nan 8.370 nan 0.000 0.470 337 K N -0.114 120.291 120.400 0.008 0.000 2.057 337 K HA -0.075 4.246 4.320 0.002 0.000 0.206 337 K C 2.242 178.856 176.600 0.024 0.000 1.050 337 K CA 0.995 57.287 56.287 0.009 0.000 0.935 337 K CB -0.149 32.350 32.500 -0.001 0.000 0.715 337 K HN 0.210 nan 8.250 nan 0.000 0.439 338 I N 1.363 121.950 120.570 0.029 0.000 2.226 338 I HA -0.263 3.908 4.170 0.002 0.000 0.245 338 I C 2.337 178.492 176.117 0.064 0.000 1.100 338 I CA 1.216 62.548 61.300 0.054 0.000 1.374 338 I CB -0.214 37.815 38.000 0.048 0.000 1.057 338 I HN 0.252 nan 8.210 nan 0.000 0.413 339 E N 0.872 121.101 120.200 0.047 0.000 2.077 339 E HA -0.206 4.146 4.350 0.002 0.000 0.193 339 E C 2.164 178.794 176.600 0.051 0.000 0.989 339 E CA 1.004 57.433 56.400 0.049 0.000 0.800 339 E CB -0.118 29.603 29.700 0.035 0.000 0.746 339 E HN 0.383 nan 8.360 nan 0.000 0.452 340 K N 0.590 121.012 120.400 0.036 0.000 2.097 340 K HA -0.032 4.289 4.320 0.002 0.000 0.206 340 K C 2.291 178.907 176.600 0.027 0.000 1.049 340 K CA 0.668 56.970 56.287 0.025 0.000 0.933 340 K CB -0.365 32.141 32.500 0.011 0.000 0.717 340 K HN -0.038 nan 8.250 nan 0.000 0.442 341 S N 1.331 117.060 115.700 0.047 0.000 2.368 341 S HA -0.156 4.316 4.470 0.002 0.000 0.224 341 S C 2.007 176.700 174.600 0.156 0.000 1.029 341 S CA 0.996 59.236 58.200 0.067 0.000 0.988 341 S CB -0.092 63.182 63.200 0.124 0.000 0.838 341 S HN 0.362 nan 8.310 nan 0.000 0.462 342 Q N 0.788 120.691 119.800 0.172 0.000 2.096 342 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 342 Q C 1.917 178.023 176.000 0.177 0.000 0.982 342 Q CA 1.408 57.335 55.803 0.208 0.000 0.850 342 Q CB -0.093 28.730 28.738 0.142 0.000 0.901 342 Q HN 0.608 nan 8.270 nan 0.000 0.422 343 E N -0.196 120.068 120.200 0.106 0.000 2.110 343 E HA -0.194 4.158 4.350 0.002 0.000 0.193 343 E C 1.875 178.505 176.600 0.051 0.000 0.988 343 E CA 0.907 57.355 56.400 0.079 0.000 0.804 343 E CB -0.115 29.613 29.700 0.047 0.000 0.745 343 E HN 0.429 nan 8.360 nan 0.000 0.458 344 A N 0.593 123.415 122.820 0.003 0.000 1.877 344 A HA -0.196 4.126 4.320 0.002 0.000 0.216 344 A C 1.890 179.424 177.584 -0.083 0.000 1.186 344 A CA 1.260 53.247 52.037 -0.084 0.000 0.620 344 A CB -0.885 18.005 19.000 -0.183 0.000 0.822 344 A HN 0.294 nan 8.150 nan 0.000 0.443 345 Y N -0.191 120.133 120.300 0.039 0.000 2.181 345 Y HA -0.171 4.380 4.550 0.002 0.000 0.288 345 Y C 2.303 178.286 175.900 0.138 0.000 1.146 345 Y CA 1.363 59.499 58.100 0.060 0.000 1.164 345 Y CB -0.271 38.226 38.460 0.062 0.000 0.982 345 Y HN 0.190 nan 8.280 nan 0.000 0.515 346 L N -0.613 120.807 121.223 0.328 0.000 2.042 346 L HA -0.282 4.059 4.340 0.002 0.000 0.210 346 L C 2.392 179.358 176.870 0.161 0.000 1.076 346 L CA 1.140 56.197 54.840 0.362 0.000 0.749 346 L CB -0.507 41.733 42.059 0.302 0.000 0.893 346 L HN 0.335 nan 8.230 nan 0.000 0.432 347 L N -0.738 120.479 121.223 -0.010 0.000 2.056 347 L HA -0.175 4.166 4.340 0.002 0.000 0.207 347 L C 2.747 179.361 176.870 -0.428 0.000 1.078 347 L CA 1.305 55.966 54.840 -0.298 0.000 0.749 347 L CB -0.417 41.489 42.059 -0.255 0.000 0.901 347 L HN 0.268 nan 8.230 nan 0.000 0.433 348 A N -0.424 122.302 122.820 -0.157 0.000 1.933 348 A HA -0.280 4.042 4.320 0.002 0.000 0.218 348 A C 2.093 179.690 177.584 0.022 0.000 1.175 348 A CA 1.419 53.402 52.037 -0.090 0.000 0.628 348 A CB -0.719 18.252 19.000 -0.049 0.000 0.814 348 A HN 0.462 nan 8.150 nan 0.000 0.444 349 F N 0.764 120.661 119.950 -0.087 0.000 2.128 349 F HA -0.052 4.476 4.527 0.003 0.000 0.295 349 F C 2.132 177.762 175.800 -0.283 0.000 1.100 349 F CA 1.549 59.549 58.000 0.001 0.000 1.260 349 F CB -0.854 38.274 39.000 0.215 0.000 1.009 349 F HN 0.508 nan 8.300 nan 0.000 0.476 350 E N -0.707 119.059 120.200 -0.723 0.000 2.058 350 E HA -0.265 4.087 4.350 0.002 0.000 0.194 350 E C 2.168 178.478 176.600 -0.484 0.000 0.997 350 E CA 1.773 57.351 56.400 -1.371 0.000 0.801 350 E CB -0.430 28.401 29.700 -1.449 0.000 0.746 350 E HN 0.629 nan 8.360 nan 0.000 0.450 351 H N -1.843 117.050 119.070 -0.296 0.000 2.423 351 H HA -0.142 4.416 4.556 0.002 0.000 0.297 351 H C 1.859 177.117 175.328 -0.115 0.000 1.075 351 H CA 1.073 57.008 56.048 -0.188 0.000 1.342 351 H CB -0.025 29.627 29.762 -0.183 0.000 1.395 351 H HN 0.273 nan 8.280 nan 0.000 0.530 352 Y N 1.175 121.444 120.300 -0.052 0.000 2.242 352 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 352 Y C 2.297 178.290 175.900 0.156 0.000 1.137 352 Y CA 0.776 58.861 58.100 -0.026 0.000 1.181 352 Y CB -0.379 38.080 38.460 -0.003 0.000 0.989 352 Y HN -0.083 nan 8.280 nan 0.000 0.527 353 V N 1.121 121.139 119.914 0.173 0.000 2.332 353 V HA -0.371 3.751 4.120 0.002 0.000 0.248 353 V C 2.115 178.218 176.094 0.015 0.000 1.055 353 V CA 2.191 64.578 62.300 0.145 0.000 1.038 353 V CB -0.766 31.197 31.823 0.234 0.000 0.651 353 V HN 0.476 nan 8.190 nan 0.000 0.450 354 N N -0.154 118.535 118.700 -0.018 0.000 2.104 354 N HA -0.222 4.520 4.740 0.002 0.000 0.190 354 N C 1.838 177.324 175.510 -0.040 0.000 1.024 354 N CA 2.012 55.049 53.050 -0.023 0.000 0.853 354 N CB -0.626 37.850 38.487 -0.017 0.000 1.008 354 N HN 0.740 nan 8.380 nan 0.000 0.424 355 H N 1.065 120.050 119.070 -0.142 0.000 2.387 355 H HA 0.092 4.650 4.556 0.002 0.000 0.299 355 H C 1.839 177.051 175.328 -0.193 0.000 1.099 355 H CA 1.480 57.451 56.048 -0.127 0.000 1.315 355 H CB 0.238 29.939 29.762 -0.101 0.000 1.380 355 H HN -0.004 nan 8.280 nan 0.000 0.513 356 R N 0.750 121.079 120.500 -0.286 0.000 2.153 356 R HA -0.005 4.336 4.340 0.002 0.000 0.218 356 R C 0.156 176.221 176.300 -0.393 0.000 1.072 356 R CA 0.677 56.545 56.100 -0.387 0.000 0.990 356 R CB 0.067 30.108 30.300 -0.432 0.000 0.889 356 R HN 0.376 nan 8.270 nan 0.000 0.452 357 K N 1.298 121.534 120.400 -0.273 0.000 3.653 357 K HA -0.182 4.140 4.320 0.002 0.000 0.275 357 K C -0.849 175.588 176.600 -0.272 0.000 0.962 357 K CA 0.437 56.594 56.287 -0.217 0.000 0.773 357 K CB -1.562 30.820 32.500 -0.196 0.000 1.463 357 K HN 0.404 nan 8.250 nan 0.000 0.450 358 H N 0.654 119.522 119.070 -0.336 0.000 2.852 358 H HA -0.009 4.549 4.556 0.002 0.000 0.362 358 H C 1.592 176.795 175.328 -0.209 0.000 1.122 358 H CA 0.830 56.653 56.048 -0.376 0.000 1.419 358 H CB 0.645 29.890 29.762 -0.862 0.000 1.401 358 H HN 0.458 nan 8.280 nan 0.000 0.609 359 N N 1.966 120.653 118.700 -0.022 0.000 2.457 359 N HA -0.069 4.672 4.740 0.002 0.000 0.180 359 N C 0.431 175.938 175.510 -0.005 0.000 1.050 359 N CA 0.402 53.440 53.050 -0.020 0.000 0.906 359 N CB -0.018 38.460 38.487 -0.015 0.000 0.968 359 N HN 0.607 nan 8.380 nan 0.000 0.445 360 I N -1.005 119.585 120.570 0.032 0.000 2.428 360 I HA 0.442 4.613 4.170 0.002 0.000 0.289 360 I C -2.437 173.677 176.117 -0.004 0.000 1.019 360 I CA -2.209 59.096 61.300 0.009 0.000 1.351 360 I CB 1.140 39.132 38.000 -0.013 0.000 1.412 360 I HN -0.133 nan 8.210 nan 0.000 0.513 361 P HA 0.186 nan 4.420 nan 0.000 0.276 361 P C -0.830 176.314 177.300 -0.259 0.000 1.252 361 P CA 0.201 63.114 63.100 -0.313 0.000 0.802 361 P CB 0.298 31.635 31.700 -0.606 0.000 1.035 362 H N -1.264 117.855 119.070 0.083 0.000 2.862 362 H HA -0.178 4.379 4.556 0.002 0.000 0.290 362 H C 0.781 176.165 175.328 0.093 0.000 1.211 362 H CA 0.424 56.517 56.048 0.076 0.000 1.140 362 H CB -2.528 27.246 29.762 0.019 0.000 1.341 362 H HN 0.406 nan 8.280 nan 0.000 0.392 363 F N -0.079 119.899 119.950 0.045 0.000 2.095 363 F HA -0.211 4.317 4.527 0.002 0.000 0.298 363 F C 2.554 178.426 175.800 0.120 0.000 1.104 363 F CA 2.379 60.378 58.000 -0.002 0.000 1.232 363 F CB -0.210 38.767 39.000 -0.038 0.000 0.987 363 F HN 0.481 nan 8.300 nan 0.000 0.475 364 W N 2.699 124.083 121.300 0.139 0.000 2.354 364 W HA -0.173 4.488 4.660 0.002 0.000 0.315 364 W C -0.835 175.641 176.519 -0.072 0.000 1.206 364 W CA 1.324 58.671 57.345 0.003 0.000 1.290 364 W CB -1.639 27.834 29.460 0.020 0.000 1.152 364 W HN 0.005 nan 8.180 nan 0.000 0.489 365 P HA -0.162 nan 4.420 nan 0.000 0.218 365 P C 1.203 178.363 177.300 -0.234 0.000 1.149 365 P CA 1.948 64.888 63.100 -0.266 0.000 0.817 365 P CB -0.325 31.318 31.700 -0.094 0.000 0.785 366 K N -0.906 119.413 120.400 -0.135 0.000 2.097 366 K HA -0.122 4.199 4.320 0.002 0.000 0.206 366 K C 2.039 178.582 176.600 -0.095 0.000 1.049 366 K CA 0.872 57.115 56.287 -0.073 0.000 0.933 366 K CB -0.605 31.852 32.500 -0.072 0.000 0.717 366 K HN 0.030 nan 8.250 nan 0.000 0.442 367 L N 1.113 122.196 121.223 -0.234 0.000 2.072 367 L HA -0.084 4.257 4.340 0.002 0.000 0.205 367 L C 1.839 178.475 176.870 -0.391 0.000 1.079 367 L CA 1.418 56.072 54.840 -0.310 0.000 0.752 367 L CB -0.422 41.431 42.059 -0.344 0.000 0.906 367 L HN 0.147 nan 8.230 nan 0.000 0.436 368 L N -1.669 119.219 121.223 -0.559 0.000 2.079 368 L HA -0.263 4.079 4.340 0.002 0.000 0.210 368 L C 2.458 179.149 176.870 -0.299 0.000 1.081 368 L CA 1.347 55.884 54.840 -0.506 0.000 0.752 368 L CB -0.448 41.235 42.059 -0.626 0.000 0.896 368 L HN 0.285 nan 8.230 nan 0.000 0.433 369 M N -0.929 118.523 119.600 -0.248 0.000 2.229 369 M HA -0.146 4.335 4.480 0.002 0.000 0.264 369 M C 2.134 178.333 176.300 -0.168 0.000 1.063 369 M CA 1.339 56.536 55.300 -0.171 0.000 1.114 369 M CB -0.160 32.364 32.600 -0.127 0.000 1.387 369 M HN 0.011 nan 8.290 nan 0.000 0.420 370 K N 0.119 120.393 120.400 -0.210 0.000 2.097 370 K HA -0.011 4.311 4.320 0.002 0.000 0.205 370 K C 2.007 178.498 176.600 -0.181 0.000 1.050 370 K CA 1.045 57.196 56.287 -0.227 0.000 0.938 370 K CB -0.906 31.390 32.500 -0.341 0.000 0.718 370 K HN 0.229 nan 8.250 nan 0.000 0.442 371 V N 1.595 121.406 119.914 -0.171 0.000 2.287 371 V HA -0.272 3.849 4.120 0.002 0.000 0.248 371 V C 2.205 178.234 176.094 -0.107 0.000 1.053 371 V CA 2.333 64.559 62.300 -0.124 0.000 1.027 371 V CB -0.982 30.773 31.823 -0.113 0.000 0.646 371 V HN 0.346 nan 8.190 nan 0.000 0.447 372 T N -0.329 114.156 114.554 -0.115 0.000 2.684 372 T HA -0.220 4.132 4.350 0.002 0.000 0.267 372 T C 1.646 176.297 174.700 -0.081 0.000 1.036 372 T CA 1.787 63.834 62.100 -0.089 0.000 1.148 372 T CB -0.442 68.372 68.868 -0.090 0.000 0.863 372 T HN 0.499 nan 8.240 nan 0.000 0.436 373 D N 1.039 121.382 120.400 -0.096 0.000 2.144 373 D HA -0.011 4.630 4.640 0.002 0.000 0.199 373 D C 2.130 178.380 176.300 -0.083 0.000 0.984 373 D CA 0.695 54.643 54.000 -0.087 0.000 0.834 373 D CB -0.412 40.324 40.800 -0.107 0.000 0.955 373 D HN 0.312 nan 8.370 nan 0.000 0.465 374 L N 0.530 121.695 121.223 -0.096 0.000 2.093 374 L HA -0.108 4.233 4.340 0.002 0.000 0.208 374 L C 2.571 179.405 176.870 -0.060 0.000 1.085 374 L CA 1.015 55.801 54.840 -0.089 0.000 0.755 374 L CB -0.146 41.849 42.059 -0.105 0.000 0.904 374 L HN -0.041 nan 8.230 nan 0.000 0.435 375 R N -0.451 120.017 120.500 -0.052 0.000 2.115 375 R HA -0.102 4.239 4.340 0.002 0.000 0.230 375 R C 2.199 178.487 176.300 -0.020 0.000 1.111 375 R CA 1.204 57.286 56.100 -0.030 0.000 0.976 375 R CB -0.366 29.918 30.300 -0.028 0.000 0.870 375 R HN 0.412 nan 8.270 nan 0.000 0.445 376 M N 0.338 119.921 119.600 -0.028 0.000 2.175 376 M HA -0.114 4.367 4.480 0.002 0.000 0.264 376 M C 2.271 178.567 176.300 -0.007 0.000 1.063 376 M CA 1.544 56.834 55.300 -0.017 0.000 1.119 376 M CB -0.319 32.267 32.600 -0.025 0.000 1.377 376 M HN 0.091 nan 8.290 nan 0.000 0.415 377 I N 0.122 120.681 120.570 -0.019 0.000 2.226 377 I HA -0.187 3.985 4.170 0.002 0.000 0.245 377 I C 2.641 178.769 176.117 0.018 0.000 1.100 377 I CA 1.403 62.697 61.300 -0.010 0.000 1.374 377 I CB -0.871 37.103 38.000 -0.043 0.000 1.057 377 I HN 0.348 nan 8.210 nan 0.000 0.413 378 G N 0.677 109.484 108.800 0.010 0.000 2.440 378 G HA2 -0.128 3.834 3.960 0.002 0.000 0.218 378 G HA3 -0.128 3.834 3.960 0.002 0.000 0.218 378 G C 0.988 175.934 174.900 0.077 0.000 1.154 378 G CA 0.705 45.833 45.100 0.047 0.000 0.767 378 G HN 0.485 nan 8.290 nan 0.000 0.552 382 A N 0.315 123.104 122.820 -0.050 0.000 1.898 382 A HA -0.069 4.252 4.320 0.002 0.000 0.216 382 A C 2.400 179.934 177.584 -0.084 0.000 1.181 382 A CA 2.082 54.081 52.037 -0.062 0.000 0.620 382 A CB -0.991 18.030 19.000 0.036 0.000 0.819 382 A HN 0.428 nan 8.150 nan 0.000 0.442 383 S N -0.498 115.148 115.700 -0.091 0.000 2.356 383 S HA -0.228 4.244 4.470 0.002 0.000 0.223 383 S C 2.242 176.684 174.600 -0.264 0.000 1.032 383 S CA 1.740 59.841 58.200 -0.164 0.000 1.005 383 S CB -0.359 62.777 63.200 -0.107 0.000 0.867 383 S HN 0.635 nan 8.310 nan 0.000 0.449 384 R N -0.775 119.637 120.500 -0.146 0.000 2.096 384 R HA -0.063 4.279 4.340 0.002 0.000 0.235 384 R C 2.090 178.338 176.300 -0.087 0.000 1.127 384 R CA 1.668 57.726 56.100 -0.070 0.000 0.968 384 R CB -0.634 29.674 30.300 0.013 0.000 0.861 384 R HN 0.523 nan 8.270 nan 0.000 0.440 385 F N 0.970 120.725 119.950 -0.325 0.000 2.134 385 F HA -0.151 4.377 4.527 0.002 0.000 0.299 385 F C 1.696 177.393 175.800 -0.173 0.000 1.097 385 F CA 1.433 59.265 58.000 -0.279 0.000 1.264 385 F CB -0.130 38.583 39.000 -0.478 0.000 1.001 385 F HN 0.005 nan 8.300 nan 0.000 0.479 386 L N -0.584 120.581 121.223 -0.095 0.000 2.042 386 L HA -0.309 4.032 4.340 0.002 0.000 0.210 386 L C 2.440 179.215 176.870 -0.158 0.000 1.076 386 L CA 1.971 56.718 54.840 -0.155 0.000 0.749 386 L CB -0.921 41.032 42.059 -0.177 0.000 0.893 386 L HN 0.251 nan 8.230 nan 0.000 0.432 387 H N -1.365 117.645 119.070 -0.100 0.000 2.389 387 H HA -0.151 4.407 4.556 0.002 0.000 0.299 387 H C 2.429 177.688 175.328 -0.115 0.000 1.081 387 H CA 1.163 57.158 56.048 -0.088 0.000 1.345 387 H CB 0.002 29.731 29.762 -0.054 0.000 1.393 387 H HN 0.271 nan 8.280 nan 0.000 0.520 388 M N 0.500 120.082 119.600 -0.030 0.000 2.106 388 M HA -0.212 4.269 4.480 0.002 0.000 0.259 388 M C 2.119 178.400 176.300 -0.031 0.000 1.068 388 M CA 1.631 56.907 55.300 -0.039 0.000 1.100 388 M CB -0.084 32.500 32.600 -0.027 0.000 1.351 388 M HN 0.150 nan 8.290 nan 0.000 0.404 389 K N -0.303 119.922 120.400 -0.291 0.000 2.217 389 K HA -0.054 4.267 4.320 0.002 0.000 0.202 389 K C 1.800 178.295 176.600 -0.175 0.000 1.051 389 K CA 0.819 56.864 56.287 -0.404 0.000 0.952 389 K CB 0.066 32.232 32.500 -0.558 0.000 0.736 389 K HN 0.169 nan 8.250 nan 0.000 0.453 390 V N 1.478 121.333 119.914 -0.097 0.000 2.427 390 V HA -0.152 3.969 4.120 0.002 0.000 0.248 390 V C 1.185 177.263 176.094 -0.027 0.000 1.051 390 V CA 1.411 63.686 62.300 -0.042 0.000 1.048 390 V CB -0.194 31.630 31.823 0.001 0.000 0.666 390 V HN 0.269 nan 8.190 nan 0.000 0.456 394 T N -0.215 114.464 114.554 0.208 0.000 2.803 394 T HA -0.169 4.182 4.350 0.002 0.000 0.269 394 T C 1.353 176.271 174.700 0.364 0.000 1.052 394 T CA 2.009 64.263 62.100 0.257 0.000 1.136 394 T CB -0.139 68.790 68.868 0.101 0.000 0.864 394 T HN 0.768 nan 8.240 nan 0.000 0.467 395 E N 1.420 121.763 120.200 0.239 0.000 2.333 395 E HA -0.072 4.280 4.350 0.002 0.000 0.198 395 E C 1.775 178.500 176.600 0.208 0.000 1.007 395 E CA 0.756 57.270 56.400 0.191 0.000 0.845 395 E CB -0.560 29.212 29.700 0.119 0.000 0.766 395 E HN 0.457 nan 8.360 nan 0.000 0.507 396 L N 0.007 121.364 121.223 0.224 0.000 2.554 396 L HA 0.148 4.490 4.340 0.002 0.000 0.226 396 L C 0.061 177.034 176.870 0.171 0.000 1.137 396 L CA 0.003 54.919 54.840 0.127 0.000 0.863 396 L CB -0.050 41.980 42.059 -0.048 0.000 0.985 396 L HN 0.041 nan 8.230 nan 0.000 0.451 397 F N 0.181 120.335 119.950 0.340 0.000 2.426 397 F HA 0.417 4.946 4.527 0.002 0.000 0.348 397 F C -2.039 173.974 175.800 0.354 0.000 1.124 397 F CA -2.992 55.293 58.000 0.475 0.000 1.008 397 F CB 0.467 39.729 39.000 0.437 0.000 1.139 397 F HN -0.300 nan 8.300 nan 0.000 0.452 398 P HA 0.071 nan 4.420 nan 0.000 0.267 398 P C -2.043 175.472 177.300 0.360 0.000 1.200 398 P CA -0.890 62.405 63.100 0.324 0.000 0.772 398 P CB 0.427 32.258 31.700 0.219 0.000 0.855 399 P HA -0.177 nan 4.420 nan 0.000 0.216 399 P C 1.410 178.818 177.300 0.180 0.000 1.153 399 P CA 0.986 64.198 63.100 0.186 0.000 0.858 399 P CB -0.127 31.647 31.700 0.124 0.000 0.789 400 L N -1.919 119.410 121.223 0.176 0.000 2.141 400 L HA -0.079 4.263 4.340 0.002 0.000 0.209 400 L C 2.189 179.178 176.870 0.199 0.000 1.094 400 L CA 1.591 56.512 54.840 0.135 0.000 0.763 400 L CB -1.372 40.748 42.059 0.101 0.000 0.908 400 L HN -0.152 nan 8.230 nan 0.000 0.437 401 F N -0.224 119.817 119.950 0.152 0.000 2.102 401 F HA -0.200 4.328 4.527 0.002 0.000 0.298 401 F C 2.117 178.095 175.800 0.295 0.000 1.105 401 F CA 1.683 59.849 58.000 0.277 0.000 1.239 401 F CB -0.605 38.641 39.000 0.411 0.000 0.991 401 F HN 0.041 nan 8.300 nan 0.000 0.474 402 L N -0.098 121.305 121.223 0.299 0.000 2.042 402 L HA -0.230 4.111 4.340 0.002 0.000 0.210 402 L C 2.579 179.454 176.870 0.010 0.000 1.076 402 L CA 1.826 56.759 54.840 0.155 0.000 0.749 402 L CB -0.764 41.382 42.059 0.145 0.000 0.893 402 L HN 0.187 nan 8.230 nan 0.000 0.432 403 E N -0.202 120.003 120.200 0.009 0.000 2.085 403 E HA -0.213 4.139 4.350 0.002 0.000 0.194 403 E C 2.248 178.749 176.600 -0.165 0.000 0.994 403 E CA 1.521 57.890 56.400 -0.052 0.000 0.801 403 E CB 0.093 29.777 29.700 -0.026 0.000 0.743 403 E HN 0.265 nan 8.360 nan 0.000 0.453 404 V N -0.045 119.691 119.914 -0.297 0.000 2.427 404 V HA -0.211 3.910 4.120 0.002 0.000 0.248 404 V C 1.598 177.261 176.094 -0.719 0.000 1.051 404 V CA 1.628 63.575 62.300 -0.589 0.000 1.048 404 V CB -0.323 30.919 31.823 -0.967 0.000 0.666 404 V HN 0.257 nan 8.190 nan 0.000 0.456 405 F N -1.303 118.410 119.950 -0.395 0.000 2.678 405 F HA 0.284 4.812 4.527 0.002 0.000 0.305 405 F C 1.326 176.860 175.800 -0.444 0.000 1.090 405 F CA -0.170 57.444 58.000 -0.643 0.000 1.272 405 F CB 0.416 38.514 39.000 -1.503 0.000 1.060 405 F HN 0.077 nan 8.300 nan 0.000 0.576 406 E N 0.644 120.775 120.200 -0.115 0.000 2.376 406 E HA 0.109 4.460 4.350 0.002 0.000 0.254 406 E C -0.393 176.233 176.600 0.044 0.000 1.213 406 E CA -0.225 56.211 56.400 0.059 0.000 0.945 406 E CB 0.470 30.192 29.700 0.038 0.000 1.057 406 E HN 0.018 nan 8.360 nan 0.000 0.479 407 D N 0.000 120.428 120.400 0.047 0.000 6.856 407 D HA 0.000 4.641 4.640 0.002 0.000 0.175 407 D CA 0.000 54.009 54.000 0.015 0.000 0.868 407 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 407 D HN 0.000 nan 8.370 nan 0.000 0.683