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 2bhv_1_F DATA FIRST_RESID 166 DATA SEQUENCE NKLLRTITAD KMIPAFLITP ISSQIAGKVI AQVESDIFAH MGKAVLIPKG DATA SEQUENCE SKVIGYYSNN NKMGEYRLDI VWSRIITPHG INIMLTNAXX XXXXGYNGLV DATA SEQUENCE GELIERNFQR YGVPLLLSTL TNGLLIGITX XXXXXXXXXX XXXXXXDYLL DATA SEQUENCE MQLMRQSGMG INQVVNQILR DKSKIAPIVV IREGSRVFIS PNTDIFFPIP DATA SEQUENCE RENEVIAEFL K 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 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N C 0.000 175.549 175.510 0.065 0.000 1.280 166 N CA 0.000 53.074 53.050 0.039 0.000 0.885 166 N CB 0.000 38.514 38.487 0.046 0.000 1.341 167 K N 0.460 120.863 120.400 0.005 0.000 2.032 167 K HA 0.412 4.732 4.320 0.000 0.000 0.209 167 K C 2.830 179.521 176.600 0.151 0.000 1.048 167 K CA 2.365 58.637 56.287 -0.025 0.000 0.927 167 K CB -1.875 30.485 32.500 -0.233 0.000 0.712 167 K HN 1.583 nan 8.250 nan 0.000 0.441 168 L N 0.813 122.100 121.223 0.107 0.000 2.129 168 L HA 0.207 4.547 4.340 0.000 0.000 0.212 168 L C 3.296 180.273 176.870 0.178 0.000 1.087 168 L CA 2.930 57.861 54.840 0.152 0.000 0.757 168 L CB -2.116 40.036 42.059 0.155 0.000 0.896 168 L HN 0.841 nan 8.230 nan 0.000 0.434 169 L N -1.543 119.770 121.223 0.151 0.000 2.450 169 L HA 0.122 4.462 4.340 0.000 0.000 0.224 169 L C 2.260 179.201 176.870 0.119 0.000 1.149 169 L CA 1.911 56.822 54.840 0.119 0.000 0.816 169 L CB -1.123 40.992 42.059 0.093 0.000 0.932 169 L HN 0.714 nan 8.230 nan 0.000 0.449 170 R N -0.420 120.191 120.500 0.185 0.000 2.711 170 R HA 0.366 4.707 4.340 0.000 0.000 0.350 170 R C -0.764 175.621 176.300 0.142 0.000 1.146 170 R CA 0.065 56.219 56.100 0.091 0.000 1.190 170 R CB 0.745 31.055 30.300 0.017 0.000 1.312 170 R HN 0.479 nan 8.270 nan 0.000 0.635 171 T N 0.840 115.496 114.554 0.170 0.000 2.876 171 T HA 0.501 4.851 4.350 0.000 0.000 0.289 171 T C -0.065 174.692 174.700 0.096 0.000 1.014 171 T CA -0.456 61.764 62.100 0.201 0.000 0.986 171 T CB 2.174 71.175 68.868 0.222 0.000 1.021 171 T HN 0.076 nan 8.240 nan 0.000 0.458 172 I N 2.526 123.150 120.570 0.090 0.000 2.336 172 I HA 0.250 4.420 4.170 0.000 0.000 0.292 172 I C 0.690 176.847 176.117 0.067 0.000 0.991 172 I CA -0.630 60.702 61.300 0.053 0.000 1.227 172 I CB 1.424 39.441 38.000 0.028 0.000 1.366 172 I HN 0.535 nan 8.210 nan 0.000 0.466 173 T N 5.564 120.150 114.554 0.054 0.000 2.930 173 T HA 0.229 4.580 4.350 0.000 0.000 0.306 173 T C 0.587 175.301 174.700 0.023 0.000 1.045 173 T CA -0.478 61.624 62.100 0.003 0.000 1.134 173 T CB 0.824 69.685 68.868 -0.011 0.000 0.961 173 T HN 0.720 nan 8.240 nan 0.000 0.545 174 A N 3.395 126.223 122.820 0.013 0.000 2.603 174 A HA 0.136 4.456 4.320 0.000 0.000 0.235 174 A C 0.952 178.548 177.584 0.021 0.000 1.035 174 A CA -0.094 51.959 52.037 0.028 0.000 0.755 174 A CB -0.324 18.687 19.000 0.019 0.000 0.954 174 A HN 1.001 nan 8.150 nan 0.000 0.511 175 D N -0.405 120.012 120.400 0.028 0.000 2.837 175 D HA -0.130 4.511 4.640 0.000 0.000 0.230 175 D C 0.094 176.391 176.300 -0.005 0.000 1.152 175 D CA 1.309 55.315 54.000 0.010 0.000 0.736 175 D CB -0.752 40.047 40.800 -0.001 0.000 1.084 175 D HN 0.629 nan 8.370 nan 0.000 0.429 176 K N 0.264 120.671 120.400 0.012 0.000 2.355 176 K HA 0.157 4.477 4.320 0.000 0.000 0.270 176 K C 0.724 177.316 176.600 -0.014 0.000 1.003 176 K CA 0.084 56.374 56.287 0.005 0.000 0.957 176 K CB 0.522 33.038 32.500 0.025 0.000 0.939 176 K HN 0.088 nan 8.250 nan 0.000 0.482 177 M N 5.589 125.160 119.600 -0.048 0.000 2.055 177 M HA 0.290 4.770 4.480 0.000 0.000 0.346 177 M C -0.110 176.250 176.300 0.100 0.000 1.074 177 M CA -0.470 54.795 55.300 -0.058 0.000 1.009 177 M CB 0.196 32.545 32.600 -0.418 0.000 1.423 177 M HN 0.286 nan 8.290 nan 0.000 0.410 178 I N 7.039 127.681 120.570 0.121 0.000 2.294 178 I HA 0.174 4.345 4.170 0.000 0.000 0.295 178 I C -1.791 174.402 176.117 0.127 0.000 1.098 178 I CA -1.548 59.798 61.300 0.077 0.000 1.277 178 I CB 0.497 38.482 38.000 -0.025 0.000 1.434 178 I HN 0.249 nan 8.210 nan 0.000 0.498 179 P HA 0.309 nan 4.420 nan 0.000 0.276 179 P C -0.827 176.432 177.300 -0.068 0.000 1.235 179 P CA -0.084 63.041 63.100 0.043 0.000 0.772 179 P CB 1.564 33.320 31.700 0.093 0.000 0.871 180 A N 3.670 126.407 122.820 -0.138 0.000 2.587 180 A HA 0.802 5.122 4.320 0.000 0.000 0.293 180 A C -1.195 176.341 177.584 -0.079 0.000 1.087 180 A CA -0.682 51.254 52.037 -0.168 0.000 0.692 180 A CB 1.156 19.976 19.000 -0.299 0.000 1.291 180 A HN 0.498 nan 8.150 nan 0.000 0.407 181 F N -0.135 119.747 119.950 -0.113 0.000 2.522 181 F HA 0.802 5.329 4.527 0.000 0.000 0.324 181 F C -0.868 174.905 175.800 -0.045 0.000 1.077 181 F CA -1.303 56.648 58.000 -0.081 0.000 0.944 181 F CB 1.060 40.017 39.000 -0.072 0.000 1.175 181 F HN 0.394 nan 8.300 nan 0.000 0.468 182 L N 4.220 125.521 121.223 0.129 0.000 2.319 182 L HA 0.289 4.630 4.340 0.000 0.000 0.280 182 L C 0.772 177.721 176.870 0.133 0.000 1.099 182 L CA -0.232 54.651 54.840 0.072 0.000 0.828 182 L CB 1.238 43.346 42.059 0.082 0.000 1.150 182 L HN 0.868 nan 8.230 nan 0.000 0.442 183 I N 0.926 121.526 120.570 0.049 0.000 2.852 183 I HA -0.016 4.154 4.170 0.000 0.000 0.264 183 I C 0.709 176.870 176.117 0.073 0.000 1.179 183 I CA 0.787 62.141 61.300 0.089 0.000 1.480 183 I CB 0.224 38.243 38.000 0.032 0.000 1.111 183 I HN 0.582 nan 8.210 nan 0.000 0.441 184 T N 2.916 117.504 114.554 0.058 0.000 2.856 184 T HA 0.369 4.719 4.350 0.000 0.000 0.283 184 T C -2.440 172.277 174.700 0.029 0.000 1.008 184 T CA -1.226 60.904 62.100 0.050 0.000 0.997 184 T CB 2.163 71.068 68.868 0.062 0.000 0.992 184 T HN -0.093 nan 8.240 nan 0.000 0.454 185 P HA 0.443 nan 4.420 nan 0.000 0.276 185 P C -0.910 176.331 177.300 -0.098 0.000 1.252 185 P CA -0.530 62.556 63.100 -0.024 0.000 0.802 185 P CB 0.927 32.624 31.700 -0.004 0.000 1.035 186 I N 1.095 121.542 120.570 -0.204 0.000 2.390 186 I HA 0.148 4.318 4.170 0.000 0.000 0.283 186 I C 0.726 176.721 176.117 -0.205 0.000 1.016 186 I CA -0.486 60.520 61.300 -0.489 0.000 1.151 186 I CB 1.200 38.802 38.000 -0.663 0.000 1.293 186 I HN 0.303 nan 8.210 nan 0.000 0.458 187 S N 2.900 118.577 115.700 -0.039 0.000 2.585 187 S HA 0.218 4.688 4.470 0.000 0.000 0.277 187 S C 1.028 175.699 174.600 0.119 0.000 1.241 187 S CA -0.367 57.867 58.200 0.057 0.000 1.041 187 S CB 1.758 65.004 63.200 0.076 0.000 0.987 187 S HN 0.692 nan 8.310 nan 0.000 0.512 188 S N 1.931 117.699 115.700 0.112 0.000 2.527 188 S HA -0.040 4.430 4.470 0.000 0.000 0.222 188 S C 1.172 175.822 174.600 0.083 0.000 0.985 188 S CA 0.091 58.367 58.200 0.126 0.000 0.921 188 S CB -0.433 62.892 63.200 0.210 0.000 0.772 188 S HN 0.788 nan 8.310 nan 0.000 0.529 189 Q N 1.493 121.336 119.800 0.072 0.000 1.909 189 Q HA 0.355 4.695 4.340 0.000 0.000 0.209 189 Q C 0.356 176.377 176.000 0.036 0.000 0.974 189 Q CA 0.378 56.207 55.803 0.043 0.000 0.851 189 Q CB -0.611 28.145 28.738 0.030 0.000 0.904 189 Q HN 0.465 nan 8.270 nan 0.000 0.445 190 I N 1.972 122.560 120.570 0.030 0.000 2.996 190 I HA -0.155 4.015 4.170 0.000 0.000 0.310 190 I C -0.204 175.906 176.117 -0.011 0.000 1.225 190 I CA -0.144 61.148 61.300 -0.013 0.000 1.442 190 I CB 0.048 38.037 38.000 -0.018 0.000 1.334 190 I HN 0.247 nan 8.210 nan 0.000 0.550 191 A N 5.631 128.370 122.820 -0.136 0.000 2.289 191 A HA 0.789 5.109 4.320 0.000 0.000 0.298 191 A C 0.402 177.629 177.584 -0.595 0.000 1.208 191 A CA 0.340 52.190 52.037 -0.312 0.000 0.845 191 A CB 0.757 19.672 19.000 -0.141 0.000 1.125 191 A HN 0.911 nan 8.150 nan 0.000 0.517 192 G N 1.025 109.073 108.800 -1.255 0.000 2.772 192 G HA2 0.514 4.474 3.960 0.000 0.000 0.284 192 G HA3 0.514 4.474 3.960 0.000 0.000 0.284 192 G C -0.994 173.571 174.900 -0.559 0.000 1.217 192 G CA -0.521 43.980 45.100 -0.998 0.000 0.831 192 G HN 0.782 nan 8.290 nan 0.000 0.523 193 K N -0.628 119.710 120.400 -0.103 0.000 2.156 193 K HA 0.704 5.024 4.320 0.000 0.000 0.254 193 K C -1.477 175.239 176.600 0.192 0.000 0.950 193 K CA -0.632 55.705 56.287 0.083 0.000 0.849 193 K CB 2.150 34.739 32.500 0.149 0.000 1.100 193 K HN 0.441 nan 8.250 nan 0.000 0.434 194 V N 5.568 125.533 119.914 0.085 0.000 2.789 194 V HA 0.552 4.672 4.120 0.000 0.000 0.311 194 V C -1.334 174.821 176.094 0.102 0.000 1.073 194 V CA -0.776 61.588 62.300 0.107 0.000 0.921 194 V CB 1.677 33.538 31.823 0.063 0.000 1.009 194 V HN 0.733 nan 8.190 nan 0.000 0.426 195 I N 5.918 126.555 120.570 0.111 0.000 2.436 195 I HA 0.794 4.964 4.170 0.000 0.000 0.289 195 I C 0.165 176.310 176.117 0.047 0.000 1.010 195 I CA -0.427 60.928 61.300 0.092 0.000 1.098 195 I CB 1.800 39.817 38.000 0.029 0.000 1.266 195 I HN 0.751 nan 8.210 nan 0.000 0.434 196 A N 5.577 128.390 122.820 -0.011 0.000 2.350 196 A HA 0.748 5.068 4.320 0.000 0.000 0.318 196 A C -0.953 176.398 177.584 -0.388 0.000 1.132 196 A CA -0.570 51.330 52.037 -0.229 0.000 0.811 196 A CB 1.881 20.702 19.000 -0.297 0.000 1.313 196 A HN 0.701 nan 8.150 nan 0.000 0.454 197 Q N 0.914 120.310 119.800 -0.673 0.000 2.321 197 Q HA 0.542 4.882 4.340 0.000 0.000 0.270 197 Q C -1.471 174.214 176.000 -0.526 0.000 1.032 197 Q CA -0.609 54.799 55.803 -0.659 0.000 0.784 197 Q CB 1.825 30.020 28.738 -0.906 0.000 1.264 197 Q HN 0.592 nan 8.270 nan 0.000 0.448 198 V N 4.129 123.865 119.914 -0.297 0.000 2.655 198 V HA -0.026 4.094 4.120 0.000 0.000 0.300 198 V C 0.850 176.891 176.094 -0.089 0.000 1.044 198 V CA 0.596 62.783 62.300 -0.188 0.000 1.095 198 V CB 1.101 32.827 31.823 -0.160 0.000 0.952 198 V HN 0.924 nan 8.190 nan 0.000 0.485 199 E N 1.932 122.119 120.200 -0.021 0.000 2.447 199 E HA 0.094 4.444 4.350 0.000 0.000 0.195 199 E C 0.356 176.970 176.600 0.025 0.000 1.028 199 E CA 0.510 56.947 56.400 0.062 0.000 0.876 199 E CB 0.520 30.279 29.700 0.098 0.000 0.885 199 E HN 0.849 nan 8.360 nan 0.000 0.500 200 S N 0.017 115.708 115.700 -0.015 0.000 2.567 200 S HA 0.201 4.672 4.470 0.000 0.000 0.270 200 S C -1.226 173.316 174.600 -0.097 0.000 1.152 200 S CA -1.209 56.973 58.200 -0.030 0.000 0.835 200 S CB 1.532 64.739 63.200 0.011 0.000 1.115 200 S HN -0.175 nan 8.310 nan 0.000 0.459 201 D N 1.363 121.670 120.400 -0.155 0.000 2.488 201 D HA 0.222 4.862 4.640 0.000 0.000 0.238 201 D C -0.172 175.902 176.300 -0.376 0.000 1.138 201 D CA 0.421 54.214 54.000 -0.345 0.000 0.873 201 D CB 0.259 40.729 40.800 -0.550 0.000 1.183 201 D HN 0.451 nan 8.370 nan 0.000 0.458 202 I N 3.376 123.701 120.570 -0.408 0.000 2.328 202 I HA 0.226 4.396 4.170 0.000 0.000 0.287 202 I C 0.118 176.000 176.117 -0.393 0.000 1.012 202 I CA -0.597 60.525 61.300 -0.295 0.000 1.195 202 I CB -0.206 37.668 38.000 -0.210 0.000 1.350 202 I HN 0.067 nan 8.210 nan 0.000 0.464 203 F N 3.729 123.613 119.950 -0.111 0.000 2.375 203 F HA 0.574 5.101 4.527 0.000 0.000 0.333 203 F C 1.118 176.851 175.800 -0.112 0.000 1.104 203 F CA -0.412 57.521 58.000 -0.111 0.000 1.149 203 F CB 1.051 40.002 39.000 -0.082 0.000 1.190 203 F HN 0.535 nan 8.300 nan 0.000 0.533 204 A N 1.398 124.272 122.820 0.090 0.000 2.445 204 A HA 0.066 4.386 4.320 0.000 0.000 0.242 204 A C 1.300 178.946 177.584 0.103 0.000 1.075 204 A CA -0.140 51.925 52.037 0.047 0.000 0.777 204 A CB -0.244 18.772 19.000 0.026 0.000 1.013 204 A HN 1.011 nan 8.150 nan 0.000 0.493 205 H N 1.399 120.485 119.070 0.028 0.000 2.431 205 H HA -0.098 4.458 4.556 0.000 0.000 0.297 205 H C 0.604 175.942 175.328 0.016 0.000 1.115 205 H CA 2.365 58.428 56.048 0.025 0.000 1.277 205 H CB 0.012 29.790 29.762 0.027 0.000 1.372 205 H HN 0.579 nan 8.280 nan 0.000 0.516 206 M N -0.362 119.237 119.600 -0.003 0.000 2.457 206 M HA 0.415 4.896 4.480 0.000 0.000 0.300 206 M C -0.064 176.231 176.300 -0.008 0.000 1.141 206 M CA 0.301 55.568 55.300 -0.055 0.000 0.901 206 M CB 2.021 34.639 32.600 0.031 0.000 1.687 206 M HN 0.546 nan 8.290 nan 0.000 0.449 207 G N 3.563 112.340 108.800 -0.039 0.000 2.615 207 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 207 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 207 G C -0.566 174.320 174.900 -0.023 0.000 1.339 207 G CA -0.031 45.057 45.100 -0.019 0.000 0.884 207 G HN 0.812 nan 8.290 nan 0.000 0.559 208 K N 0.276 120.688 120.400 0.021 0.000 2.501 208 K HA 0.584 4.904 4.320 0.000 0.000 0.204 208 K C 0.843 177.578 176.600 0.224 0.000 1.067 208 K CA 0.439 56.765 56.287 0.065 0.000 1.060 208 K CB 1.087 33.588 32.500 0.002 0.000 0.873 208 K HN 1.011 nan 8.250 nan 0.000 0.540 209 A N 1.300 124.206 122.820 0.143 0.000 2.524 209 A HA 0.147 4.467 4.320 0.000 0.000 0.250 209 A C 0.230 177.838 177.584 0.039 0.000 1.078 209 A CA -0.038 52.042 52.037 0.071 0.000 0.761 209 A CB 0.164 19.168 19.000 0.008 0.000 1.012 209 A HN 0.049 nan 8.150 nan 0.000 0.500 210 V N 5.890 125.736 119.914 -0.113 0.000 2.356 210 V HA 0.048 4.168 4.120 0.000 0.000 0.258 210 V C 1.240 177.141 176.094 -0.320 0.000 1.065 210 V CA 0.158 62.231 62.300 -0.379 0.000 0.935 210 V CB 0.241 31.791 31.823 -0.455 0.000 1.061 210 V HN 0.905 nan 8.190 nan 0.000 0.484 211 L N 5.010 125.999 121.223 -0.389 0.000 2.127 211 L HA 0.227 4.567 4.340 0.000 0.000 0.203 211 L C 0.595 177.187 176.870 -0.463 0.000 1.080 211 L CA 1.240 55.770 54.840 -0.516 0.000 0.768 211 L CB 0.101 41.633 42.059 -0.878 0.000 0.924 211 L HN 0.445 nan 8.230 nan 0.000 0.444 212 I N 0.821 121.147 120.570 -0.407 0.000 2.405 212 I HA 0.274 4.444 4.170 0.000 0.000 0.280 212 I C -2.438 173.523 176.117 -0.260 0.000 1.027 212 I CA -2.032 59.110 61.300 -0.263 0.000 1.161 212 I CB 1.454 39.334 38.000 -0.199 0.000 1.300 212 I HN -0.233 nan 8.210 nan 0.000 0.463 213 P HA 0.042 nan 4.420 nan 0.000 0.271 213 P C -0.373 176.823 177.300 -0.173 0.000 1.216 213 P CA -0.512 62.453 63.100 -0.224 0.000 0.771 213 P CB 0.581 32.157 31.700 -0.207 0.000 0.864 214 K N 2.353 122.656 120.400 -0.162 0.000 2.543 214 K HA 0.042 4.362 4.320 0.000 0.000 0.279 214 K C 1.137 177.689 176.600 -0.081 0.000 1.001 214 K CA 1.418 57.643 56.287 -0.103 0.000 1.088 214 K CB -0.783 31.671 32.500 -0.076 0.000 0.863 214 K HN 0.818 nan 8.250 nan 0.000 0.488 215 G N 2.199 110.961 108.800 -0.063 0.000 2.175 215 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 215 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 215 G C -0.148 174.708 174.900 -0.074 0.000 0.982 215 G CA 0.215 45.287 45.100 -0.047 0.000 0.641 215 G HN 0.654 nan 8.290 nan 0.000 0.527 216 S N 0.785 116.427 115.700 -0.097 0.000 2.560 216 S HA 0.484 4.954 4.470 0.000 0.000 0.284 216 S C 0.407 174.934 174.600 -0.122 0.000 1.327 216 S CA 0.085 58.230 58.200 -0.093 0.000 1.055 216 S CB 1.327 64.471 63.200 -0.093 0.000 0.868 216 S HN 0.363 nan 8.310 nan 0.000 0.506 217 K N 1.921 122.267 120.400 -0.091 0.000 2.205 217 K HA 0.460 4.780 4.320 0.000 0.000 0.279 217 K C -0.858 175.690 176.600 -0.087 0.000 1.027 217 K CA -0.405 55.821 56.287 -0.102 0.000 0.932 217 K CB 0.855 33.322 32.500 -0.054 0.000 1.032 217 K HN 0.366 nan 8.250 nan 0.000 0.466 218 V N 4.831 124.671 119.914 -0.124 0.000 2.384 218 V HA 0.466 4.586 4.120 0.000 0.000 0.287 218 V C 0.082 176.236 176.094 0.100 0.000 1.020 218 V CA -0.835 61.416 62.300 -0.082 0.000 0.850 218 V CB 1.102 32.710 31.823 -0.357 0.000 0.987 218 V HN 0.560 nan 8.190 nan 0.000 0.436 219 I N 4.045 124.714 120.570 0.165 0.000 2.336 219 I HA 0.742 4.912 4.170 0.000 0.000 0.292 219 I C 0.772 176.985 176.117 0.159 0.000 0.991 219 I CA 0.093 61.466 61.300 0.122 0.000 1.227 219 I CB 1.625 39.632 38.000 0.013 0.000 1.366 219 I HN 0.769 nan 8.210 nan 0.000 0.466 220 G N 4.882 113.661 108.800 -0.035 0.000 2.658 220 G HA2 0.704 4.664 3.960 0.000 0.000 0.292 220 G HA3 0.704 4.664 3.960 0.000 0.000 0.292 220 G C -1.898 172.612 174.900 -0.651 0.000 1.320 220 G CA -0.410 44.476 45.100 -0.356 0.000 0.933 220 G HN 0.353 nan 8.290 nan 0.000 0.476 221 Y N -0.240 119.976 120.300 -0.139 0.000 2.391 221 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 221 Y C -0.468 175.377 175.900 -0.092 0.000 0.965 221 Y CA -0.820 57.237 58.100 -0.072 0.000 1.067 221 Y CB 2.242 40.664 38.460 -0.063 0.000 1.199 221 Y HN 0.725 nan 8.280 nan 0.000 0.450 222 Y N -0.255 120.054 120.300 0.015 0.000 2.536 222 Y HA 0.892 5.443 4.550 0.000 0.000 0.347 222 Y C -0.729 175.163 175.900 -0.014 0.000 1.000 222 Y CA -1.416 56.644 58.100 -0.068 0.000 1.051 222 Y CB 1.965 40.349 38.460 -0.126 0.000 1.259 222 Y HN 0.485 nan 8.280 nan 0.000 0.468 223 S N 1.571 117.331 115.700 0.100 0.000 2.546 223 S HA 0.626 5.096 4.470 0.000 0.000 0.274 223 S C -1.707 172.910 174.600 0.029 0.000 1.121 223 S CA -0.984 57.234 58.200 0.030 0.000 0.887 223 S CB 1.518 64.702 63.200 -0.025 0.000 1.094 223 S HN 0.837 nan 8.310 nan 0.000 0.474 224 N N 1.053 119.748 118.700 -0.009 0.000 2.443 224 N HA 0.682 5.422 4.740 0.000 0.000 0.293 224 N C -1.076 174.367 175.510 -0.112 0.000 1.159 224 N CA -0.690 52.284 53.050 -0.126 0.000 0.904 224 N CB 1.151 39.555 38.487 -0.139 0.000 1.214 224 N HN 0.804 nan 8.380 nan 0.000 0.513 225 N N 0.669 119.274 118.700 -0.158 0.000 2.976 225 N HA 0.157 4.898 4.740 0.000 0.000 0.220 225 N C -2.122 173.340 175.510 -0.080 0.000 1.428 225 N CA -0.497 52.499 53.050 -0.090 0.000 0.748 225 N CB -0.078 38.373 38.487 -0.060 0.000 1.484 225 N HN 0.420 nan 8.380 nan 0.000 0.578 226 N N 1.676 120.343 118.700 -0.055 0.000 2.442 226 N HA 0.305 5.045 4.740 0.000 0.000 0.265 226 N C -1.000 174.514 175.510 0.006 0.000 1.138 226 N CA 0.165 53.211 53.050 -0.007 0.000 0.956 226 N CB 0.894 39.399 38.487 0.030 0.000 1.067 226 N HN 0.342 nan 8.380 nan 0.000 0.474 227 K N 1.904 122.313 120.400 0.015 0.000 2.601 227 K HA 0.361 4.681 4.320 0.000 0.000 0.249 227 K C -0.489 176.127 176.600 0.026 0.000 0.966 227 K CA -0.471 55.827 56.287 0.017 0.000 0.827 227 K CB 0.967 33.474 32.500 0.011 0.000 1.178 227 K HN 0.559 nan 8.250 nan 0.000 0.437 228 M N 2.687 122.303 119.600 0.027 0.000 2.870 228 M HA -0.230 4.251 4.480 0.000 0.000 0.224 228 M C 0.662 176.985 176.300 0.040 0.000 0.490 228 M CA 1.125 56.443 55.300 0.030 0.000 0.762 228 M CB -1.439 31.179 32.600 0.029 0.000 2.798 228 M HN 1.029 nan 8.290 nan 0.000 0.596 229 G N 0.765 109.591 108.800 0.044 0.000 2.719 229 G HA2 -0.380 3.580 3.960 0.000 0.000 0.243 229 G HA3 -0.380 3.580 3.960 0.000 0.000 0.243 229 G C -0.082 174.869 174.900 0.085 0.000 1.031 229 G CA 1.394 46.528 45.100 0.057 0.000 0.685 229 G HN 0.885 nan 8.290 nan 0.000 0.561 230 E N 0.680 120.927 120.200 0.078 0.000 2.585 230 E HA 0.229 4.579 4.350 0.000 0.000 0.252 230 E C 0.039 176.729 176.600 0.149 0.000 0.981 230 E CA -0.603 55.859 56.400 0.104 0.000 0.943 230 E CB -0.058 29.687 29.700 0.074 0.000 0.923 230 E HN 0.525 nan 8.360 nan 0.000 0.486 231 Y N 4.730 125.040 120.300 0.016 0.000 2.310 231 Y HA 0.454 5.004 4.550 0.000 0.000 0.326 231 Y C -0.874 175.037 175.900 0.019 0.000 1.151 231 Y CA -1.258 56.852 58.100 0.017 0.000 1.195 231 Y CB 1.023 39.492 38.460 0.014 0.000 1.210 231 Y HN 0.539 nan 8.280 nan 0.000 0.483 232 R N 6.481 126.769 120.500 -0.354 0.000 2.514 232 R HA 0.535 4.875 4.340 0.000 0.000 0.296 232 R C -2.565 173.469 176.300 -0.443 0.000 1.012 232 R CA -0.602 55.344 56.100 -0.258 0.000 0.897 232 R CB 0.833 31.075 30.300 -0.097 0.000 1.184 232 R HN 0.936 nan 8.270 nan 0.000 0.440 233 L N 3.903 124.966 121.223 -0.268 0.000 2.333 233 L HA 0.594 4.934 4.340 0.000 0.000 0.280 233 L C -1.299 175.543 176.870 -0.048 0.000 1.004 233 L CA -0.716 54.027 54.840 -0.160 0.000 0.820 233 L CB 1.900 43.940 42.059 -0.031 0.000 1.247 233 L HN 0.776 nan 8.230 nan 0.000 0.416 234 D N 6.120 126.497 120.400 -0.038 0.000 2.375 234 D HA 0.490 5.130 4.640 0.000 0.000 0.247 234 D C -0.498 175.769 176.300 -0.054 0.000 1.061 234 D CA -0.020 53.956 54.000 -0.039 0.000 0.834 234 D CB 2.713 43.486 40.800 -0.045 0.000 1.247 234 D HN 0.331 nan 8.370 nan 0.000 0.489 235 I N 1.429 121.920 120.570 -0.131 0.000 2.410 235 I HA 0.219 4.389 4.170 0.000 0.000 0.286 235 I C -0.349 175.538 176.117 -0.384 0.000 1.009 235 I CA -1.007 60.101 61.300 -0.320 0.000 1.111 235 I CB 2.073 39.742 38.000 -0.552 0.000 1.262 235 I HN -0.060 nan 8.210 nan 0.000 0.443 236 V N 5.560 125.295 119.914 -0.297 0.000 2.318 236 V HA 0.183 4.304 4.120 0.000 0.000 0.271 236 V C -0.687 175.297 176.094 -0.183 0.000 1.030 236 V CA -0.530 61.667 62.300 -0.171 0.000 0.844 236 V CB 0.211 32.014 31.823 -0.033 0.000 1.015 236 V HN 0.581 nan 8.190 nan 0.000 0.460 237 W N 3.868 125.209 121.300 0.069 0.000 2.485 237 W HA 0.316 4.977 4.660 0.001 0.000 0.315 237 W C 1.517 178.088 176.519 0.087 0.000 1.304 237 W CA -0.101 57.281 57.345 0.061 0.000 1.345 237 W CB 0.943 30.436 29.460 0.055 0.000 1.368 237 W HN 0.742 nan 8.180 nan 0.000 0.497 238 S N 3.009 118.895 115.700 0.310 0.000 2.460 238 S HA 0.189 4.659 4.470 0.000 0.000 0.226 238 S C 0.593 175.321 174.600 0.213 0.000 1.057 238 S CA -0.113 58.240 58.200 0.254 0.000 0.948 238 S CB 0.152 63.543 63.200 0.320 0.000 0.822 238 S HN 0.542 nan 8.310 nan 0.000 0.512 239 R N -0.303 120.315 120.500 0.197 0.000 2.739 239 R HA 0.715 5.056 4.340 0.000 0.000 0.271 239 R C -1.928 174.436 176.300 0.107 0.000 1.010 239 R CA -0.960 55.221 56.100 0.136 0.000 0.897 239 R CB 0.925 31.290 30.300 0.108 0.000 1.236 239 R HN 0.243 nan 8.270 nan 0.000 0.466 240 I N 2.408 123.021 120.570 0.072 0.000 2.433 240 I HA 0.411 4.581 4.170 0.000 0.000 0.292 240 I C -0.375 175.761 176.117 0.032 0.000 1.001 240 I CA -1.022 60.302 61.300 0.040 0.000 1.119 240 I CB 2.069 40.096 38.000 0.046 0.000 1.289 240 I HN 0.440 nan 8.210 nan 0.000 0.438 241 I N 5.212 125.790 120.570 0.013 0.000 2.355 241 I HA 0.227 4.397 4.170 0.000 0.000 0.288 241 I C 0.627 176.744 176.117 -0.001 0.000 0.999 241 I CA -0.521 60.788 61.300 0.014 0.000 1.163 241 I CB 1.721 39.732 38.000 0.019 0.000 1.316 241 I HN 0.608 nan 8.210 nan 0.000 0.454 242 T N 2.818 117.374 114.554 0.003 0.000 2.860 242 T HA 0.215 4.565 4.350 0.000 0.000 0.299 242 T C -1.782 172.923 174.700 0.010 0.000 1.045 242 T CA -1.345 60.746 62.100 -0.016 0.000 1.071 242 T CB 0.980 69.830 68.868 -0.030 0.000 0.985 242 T HN 0.298 nan 8.240 nan 0.000 0.537 243 P HA -0.078 nan 4.420 nan 0.000 0.219 243 P C 1.045 178.452 177.300 0.179 0.000 1.146 243 P CA 1.077 64.209 63.100 0.053 0.000 0.808 243 P CB -0.051 31.659 31.700 0.017 0.000 0.779 244 H N -1.748 117.312 119.070 -0.017 0.000 2.548 244 H HA 0.262 4.818 4.556 0.000 0.000 0.268 244 H C 1.547 176.871 175.328 -0.006 0.000 0.975 244 H CA 0.852 56.893 56.048 -0.011 0.000 1.195 244 H CB -0.495 29.259 29.762 -0.014 0.000 1.397 244 H HN 0.132 nan 8.280 nan 0.000 0.572 245 G N 0.687 109.554 108.800 0.111 0.000 2.131 245 G HA2 -0.223 3.738 3.960 0.000 0.000 0.201 245 G HA3 -0.223 3.738 3.960 0.000 0.000 0.201 245 G C 0.437 175.367 174.900 0.049 0.000 1.000 245 G CA 0.116 45.252 45.100 0.059 0.000 0.680 245 G HN 0.520 nan 8.290 nan 0.000 0.514 246 I N -1.324 119.278 120.570 0.054 0.000 2.441 246 I HA 0.470 4.640 4.170 0.000 0.000 0.287 246 I C -0.252 175.885 176.117 0.033 0.000 1.049 246 I CA -0.675 60.648 61.300 0.040 0.000 1.381 246 I CB 0.778 38.800 38.000 0.038 0.000 1.409 246 I HN 0.007 nan 8.210 nan 0.000 0.523 247 N N 7.687 126.405 118.700 0.029 0.000 2.419 247 N HA 0.415 5.155 4.740 0.000 0.000 0.264 247 N C -0.861 174.662 175.510 0.022 0.000 1.031 247 N CA -0.414 52.654 53.050 0.030 0.000 0.951 247 N CB 1.820 40.326 38.487 0.030 0.000 1.101 247 N HN 0.583 nan 8.380 nan 0.000 0.488 248 I N 3.192 123.778 120.570 0.026 0.000 2.328 248 I HA 0.211 4.381 4.170 0.000 0.000 0.287 248 I C -0.025 176.088 176.117 -0.006 0.000 1.012 248 I CA -0.576 60.720 61.300 -0.007 0.000 1.195 248 I CB 1.032 39.051 38.000 0.032 0.000 1.350 248 I HN 0.267 nan 8.210 nan 0.000 0.464 249 M N 6.138 125.727 119.600 -0.019 0.000 2.200 249 M HA 0.276 4.757 4.480 0.000 0.000 0.355 249 M C 0.462 176.794 176.300 0.053 0.000 1.283 249 M CA 0.469 55.789 55.300 0.034 0.000 1.124 249 M CB 0.934 33.560 32.600 0.042 0.000 1.625 249 M HN 0.529 nan 8.290 nan 0.000 0.463 250 L N 0.472 121.785 121.223 0.150 0.000 2.600 250 L HA 0.337 4.677 4.340 0.000 0.000 0.213 250 L C 0.029 177.066 176.870 0.278 0.000 1.045 250 L CA 0.203 55.226 54.840 0.304 0.000 0.863 250 L CB 0.389 42.641 42.059 0.322 0.000 1.189 250 L HN 0.586 nan 8.230 nan 0.000 0.484 251 T N -0.123 114.537 114.554 0.177 0.000 3.071 251 T HA 0.315 4.665 4.350 0.000 0.000 0.311 251 T C -0.668 174.086 174.700 0.090 0.000 1.042 251 T CA -0.736 61.431 62.100 0.113 0.000 1.028 251 T CB 2.100 71.009 68.868 0.067 0.000 1.068 251 T HN -0.145 nan 8.240 nan 0.000 0.451 252 N N 1.071 119.804 118.700 0.055 0.000 2.294 252 N HA 0.665 5.405 4.740 0.000 0.000 0.248 252 N C 0.388 175.894 175.510 -0.007 0.000 1.300 252 N CA -0.293 52.776 53.050 0.031 0.000 0.925 252 N CB 0.301 38.798 38.487 0.016 0.000 1.188 252 N HN 0.847 nan 8.380 nan 0.000 0.512 261 Y N -0.305 119.945 120.300 -0.082 0.000 2.723 261 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 261 Y C 2.472 178.296 175.900 -0.127 0.000 1.142 261 Y CA 1.059 59.096 58.100 -0.105 0.000 1.217 261 Y CB 0.387 38.788 38.460 -0.099 0.000 1.391 261 Y HN 0.535 nan 8.280 nan 0.000 0.479 262 N N 0.264 119.015 118.700 0.084 0.000 2.069 262 N HA -0.167 4.573 4.740 0.000 0.000 0.191 262 N C 1.962 177.454 175.510 -0.031 0.000 1.031 262 N CA 1.574 54.627 53.050 0.005 0.000 0.852 262 N CB -0.447 38.036 38.487 -0.006 0.000 1.018 262 N HN 0.462 nan 8.380 nan 0.000 0.423 263 G N 1.541 110.317 108.800 -0.039 0.000 2.485 263 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 263 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 263 G C 1.525 176.368 174.900 -0.094 0.000 1.115 263 G CA 0.678 45.743 45.100 -0.058 0.000 0.751 263 G HN 0.373 nan 8.290 nan 0.000 0.567 264 L N 0.856 121.993 121.223 -0.144 0.000 2.141 264 L HA 0.014 4.354 4.340 0.000 0.000 0.209 264 L C 2.765 179.530 176.870 -0.174 0.000 1.094 264 L CA 1.451 56.158 54.840 -0.221 0.000 0.763 264 L CB -0.292 41.533 42.059 -0.391 0.000 0.908 264 L HN 0.086 nan 8.230 nan 0.000 0.437 265 V N -0.255 119.593 119.914 -0.110 0.000 2.346 265 V HA -0.036 4.084 4.120 0.000 0.000 0.244 265 V C 2.683 178.744 176.094 -0.055 0.000 1.037 265 V CA 1.413 63.672 62.300 -0.068 0.000 1.029 265 V CB -1.860 29.943 31.823 -0.034 0.000 0.663 265 V HN 0.528 nan 8.190 nan 0.000 0.454 266 G N -0.440 108.334 108.800 -0.044 0.000 2.469 266 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 266 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 266 G C 1.588 176.477 174.900 -0.018 0.000 1.136 266 G CA 1.050 46.136 45.100 -0.022 0.000 0.759 266 G HN 0.461 nan 8.290 nan 0.000 0.562 267 E N 0.004 120.178 120.200 -0.045 0.000 2.112 267 E HA 0.083 4.433 4.350 0.000 0.000 0.190 267 E C 2.734 179.306 176.600 -0.048 0.000 0.979 267 E CA 0.171 56.545 56.400 -0.044 0.000 0.814 267 E CB -0.133 29.525 29.700 -0.069 0.000 0.762 267 E HN 0.449 nan 8.360 nan 0.000 0.460 268 L N 0.413 121.593 121.223 -0.072 0.000 2.083 268 L HA -0.151 4.189 4.340 0.000 0.000 0.209 268 L C 2.480 179.313 176.870 -0.061 0.000 1.083 268 L CA 0.704 55.503 54.840 -0.069 0.000 0.752 268 L CB -0.255 41.758 42.059 -0.076 0.000 0.899 268 L HN 0.118 nan 8.230 nan 0.000 0.433 269 I N -0.466 120.064 120.570 -0.067 0.000 2.226 269 I HA -0.276 3.895 4.170 0.000 0.000 0.245 269 I C 2.488 178.575 176.117 -0.050 0.000 1.100 269 I CA 1.053 62.283 61.300 -0.115 0.000 1.374 269 I CB -0.119 37.813 38.000 -0.113 0.000 1.057 269 I HN 0.188 nan 8.210 nan 0.000 0.413 270 E N 0.747 120.982 120.200 0.058 0.000 2.118 270 E HA -0.234 4.116 4.350 0.000 0.000 0.195 270 E C 2.265 178.919 176.600 0.089 0.000 0.992 270 E CA 1.158 57.647 56.400 0.148 0.000 0.804 270 E CB -0.099 29.652 29.700 0.084 0.000 0.741 270 E HN 0.175 nan 8.360 nan 0.000 0.458 271 R N -0.007 120.500 120.500 0.013 0.000 2.115 271 R HA -0.065 4.275 4.340 0.000 0.000 0.226 271 R C 1.509 177.788 176.300 -0.035 0.000 1.100 271 R CA 1.105 57.195 56.100 -0.016 0.000 0.980 271 R CB -0.036 30.244 30.300 -0.034 0.000 0.875 271 R HN 0.159 nan 8.270 nan 0.000 0.445 272 N N 0.209 118.877 118.700 -0.053 0.000 2.106 272 N HA -0.134 4.606 4.740 0.000 0.000 0.188 272 N C 1.495 176.986 175.510 -0.032 0.000 1.029 272 N CA 1.080 54.078 53.050 -0.086 0.000 0.848 272 N CB -0.442 37.942 38.487 -0.171 0.000 1.007 272 N HN 0.056 nan 8.380 nan 0.000 0.423 273 F N 1.546 121.474 119.950 -0.038 0.000 2.065 273 F HA -0.187 4.340 4.527 0.000 0.000 0.298 273 F C 2.559 178.330 175.800 -0.049 0.000 1.112 273 F CA 1.303 59.285 58.000 -0.030 0.000 1.212 273 F CB -0.802 38.181 39.000 -0.028 0.000 0.975 273 F HN 0.067 nan 8.300 nan 0.000 0.476 274 Q N -0.354 119.533 119.800 0.145 0.000 2.124 274 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 274 Q C 2.377 178.339 176.000 -0.064 0.000 0.977 274 Q CA 1.601 57.420 55.803 0.026 0.000 0.850 274 Q CB -0.200 28.536 28.738 -0.002 0.000 0.901 274 Q HN 0.312 nan 8.270 nan 0.000 0.429 275 R N -1.788 118.618 120.500 -0.155 0.000 2.066 275 R HA -0.044 4.296 4.340 0.000 0.000 0.224 275 R C 0.542 176.514 176.300 -0.546 0.000 1.122 275 R CA 1.127 56.966 56.100 -0.435 0.000 0.974 275 R CB 0.212 30.139 30.300 -0.622 0.000 0.871 275 R HN 0.257 nan 8.270 nan 0.000 0.435 276 Y N -1.542 118.760 120.300 0.003 0.000 2.675 276 Y HA 0.375 4.925 4.550 0.000 0.000 0.248 276 Y C 0.930 176.849 175.900 0.031 0.000 1.161 276 Y CA -0.053 58.051 58.100 0.006 0.000 1.203 276 Y CB 1.418 39.849 38.460 -0.049 0.000 1.262 276 Y HN 0.349 nan 8.280 nan 0.000 0.544 277 G N 0.346 109.255 108.800 0.182 0.000 2.184 277 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 277 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 277 G C -0.097 174.968 174.900 0.276 0.000 0.975 277 G CA 0.476 45.712 45.100 0.227 0.000 0.642 277 G HN 0.170 nan 8.290 nan 0.000 0.536 278 V N 1.244 121.234 119.914 0.126 0.000 2.581 278 V HA 0.507 4.627 4.120 0.000 0.000 0.303 278 V C -0.455 175.406 176.094 -0.389 0.000 1.041 278 V CA -0.908 61.376 62.300 -0.026 0.000 0.907 278 V CB 1.984 33.793 31.823 -0.023 0.000 0.994 278 V HN 0.031 nan 8.190 nan 0.000 0.442 279 P HA -0.005 nan 4.420 nan 0.000 0.216 279 P C 0.057 177.080 177.300 -0.461 0.000 1.153 279 P CA 1.046 63.555 63.100 -0.985 0.000 0.844 279 P CB 0.597 31.869 31.700 -0.713 0.000 0.787 280 L N -0.503 120.562 121.223 -0.262 0.000 2.362 280 L HA 0.336 4.676 4.340 0.000 0.000 0.275 280 L C 1.495 178.295 176.870 -0.118 0.000 0.998 280 L CA -0.779 53.969 54.840 -0.153 0.000 0.820 280 L CB 2.439 44.449 42.059 -0.081 0.000 1.270 280 L HN -0.239 nan 8.230 nan 0.000 0.415 281 L N 3.155 124.299 121.223 -0.132 0.000 2.446 281 L HA 0.182 4.523 4.340 0.000 0.000 0.219 281 L C -0.262 176.622 176.870 0.023 0.000 1.116 281 L CA 0.561 55.295 54.840 -0.178 0.000 0.844 281 L CB 0.231 41.952 42.059 -0.563 0.000 0.970 281 L HN 0.387 nan 8.230 nan 0.000 0.457 282 L N -0.634 120.653 121.223 0.106 0.000 2.438 282 L HA 0.372 4.712 4.340 0.000 0.000 0.270 282 L C -0.265 176.740 176.870 0.224 0.000 0.972 282 L CA 0.106 55.073 54.840 0.212 0.000 0.831 282 L CB 1.766 44.033 42.059 0.347 0.000 1.273 282 L HN -0.113 nan 8.230 nan 0.000 0.405 283 S N 1.269 117.078 115.700 0.182 0.000 2.632 283 S HA 0.616 5.086 4.470 0.000 0.000 0.271 283 S C 0.108 174.861 174.600 0.255 0.000 1.260 283 S CA -0.337 57.969 58.200 0.177 0.000 1.010 283 S CB 1.259 64.532 63.200 0.122 0.000 0.965 283 S HN 0.571 nan 8.310 nan 0.000 0.534 284 T N 3.243 117.950 114.554 0.255 0.000 2.833 284 T HA 0.490 4.840 4.350 0.000 0.000 0.297 284 T C -0.905 173.921 174.700 0.210 0.000 1.015 284 T CA -0.567 61.713 62.100 0.300 0.000 0.963 284 T CB 0.352 69.449 68.868 0.383 0.000 0.955 284 T HN 0.117 nan 8.240 nan 0.000 0.449 285 L N 2.666 124.019 121.223 0.217 0.000 2.313 285 L HA 0.590 4.930 4.340 0.000 0.000 0.268 285 L C 0.904 177.889 176.870 0.192 0.000 1.010 285 L CA -0.654 54.313 54.840 0.211 0.000 0.814 285 L CB 1.034 43.248 42.059 0.259 0.000 1.304 285 L HN 0.591 nan 8.230 nan 0.000 0.441 286 T N 0.274 114.925 114.554 0.163 0.000 2.919 286 T HA 0.179 4.529 4.350 0.000 0.000 0.302 286 T C 0.605 175.342 174.700 0.061 0.000 1.031 286 T CA -0.146 62.007 62.100 0.088 0.000 1.127 286 T CB 0.452 69.365 68.868 0.076 0.000 0.952 286 T HN 0.499 nan 8.240 nan 0.000 0.540 287 N N 0.659 119.280 118.700 -0.132 0.000 2.377 287 N HA 0.282 5.022 4.740 0.000 0.000 0.259 287 N C 0.116 175.550 175.510 -0.127 0.000 1.332 287 N CA 0.166 53.061 53.050 -0.259 0.000 0.877 287 N CB 0.258 38.247 38.487 -0.830 0.000 1.299 287 N HN 1.092 nan 8.380 nan 0.000 0.501 288 G N 1.224 109.991 108.800 -0.055 0.000 2.698 288 G HA2 -0.111 3.849 3.960 0.000 0.000 0.360 288 G HA3 -0.111 3.849 3.960 0.000 0.000 0.360 288 G C -0.933 173.947 174.900 -0.032 0.000 1.005 288 G CA -0.650 44.428 45.100 -0.036 0.000 1.293 288 G HN 0.170 nan 8.290 nan 0.000 0.590 289 L N 1.195 122.406 121.223 -0.019 0.000 2.326 289 L HA 0.525 4.865 4.340 0.000 0.000 0.278 289 L C 0.635 177.494 176.870 -0.019 0.000 1.092 289 L CA -0.931 53.900 54.840 -0.015 0.000 0.810 289 L CB 1.090 43.143 42.059 -0.011 0.000 1.153 289 L HN 0.316 nan 8.230 nan 0.000 0.439 290 L N 5.206 126.419 121.223 -0.017 0.000 2.282 290 L HA 0.349 4.689 4.340 0.000 0.000 0.287 290 L C -0.175 176.682 176.870 -0.022 0.000 1.075 290 L CA 0.503 55.331 54.840 -0.019 0.000 0.839 290 L CB 0.310 42.360 42.059 -0.015 0.000 1.219 290 L HN 0.377 nan 8.230 nan 0.000 0.434 291 I N 2.637 123.190 120.570 -0.029 0.000 2.339 291 I HA 0.439 4.609 4.170 0.000 0.000 0.290 291 I C 0.806 176.902 176.117 -0.035 0.000 0.994 291 I CA -0.295 60.981 61.300 -0.040 0.000 1.191 291 I CB 1.522 39.486 38.000 -0.061 0.000 1.343 291 I HN 0.587 nan 8.210 nan 0.000 0.458 292 G N 7.357 116.140 108.800 -0.028 0.000 2.322 292 G HA2 0.709 4.669 3.960 0.000 0.000 0.309 292 G HA3 0.709 4.669 3.960 0.000 0.000 0.309 292 G C -0.639 174.247 174.900 -0.024 0.000 1.121 292 G CA -0.344 44.743 45.100 -0.021 0.000 0.886 292 G HN 0.505 nan 8.290 nan 0.000 0.447 293 I N 2.382 122.937 120.570 -0.024 0.000 2.418 293 I HA 0.454 4.624 4.170 0.000 0.000 0.287 293 I C 0.419 176.531 176.117 -0.008 0.000 1.008 293 I CA -0.519 60.768 61.300 -0.021 0.000 1.104 293 I CB 2.324 40.304 38.000 -0.034 0.000 1.264 293 I HN 0.618 nan 8.210 nan 0.000 0.438 313 Y N 1.168 121.470 120.300 0.003 0.000 1.997 313 Y HA -0.162 4.389 4.550 0.000 0.000 0.265 313 Y C 2.790 178.691 175.900 0.002 0.000 1.193 313 Y CA 2.250 60.352 58.100 0.003 0.000 1.106 313 Y CB -1.011 37.451 38.460 0.002 0.000 0.940 313 Y HN 0.222 nan 8.280 nan 0.000 0.494 314 L N -0.923 120.422 121.223 0.203 0.000 2.027 314 L HA -0.155 4.185 4.340 0.000 0.000 0.206 314 L C 2.252 179.162 176.870 0.066 0.000 1.074 314 L CA 1.331 56.236 54.840 0.108 0.000 0.745 314 L CB -1.008 41.102 42.059 0.085 0.000 0.898 314 L HN 0.262 nan 8.230 nan 0.000 0.433 315 L N -0.937 120.316 121.223 0.050 0.000 2.042 315 L HA -0.241 4.099 4.340 0.000 0.000 0.210 315 L C 2.457 179.342 176.870 0.024 0.000 1.076 315 L CA 2.004 56.860 54.840 0.027 0.000 0.749 315 L CB -0.676 41.390 42.059 0.012 0.000 0.893 315 L HN 0.388 nan 8.230 nan 0.000 0.432 316 M N -1.437 118.180 119.600 0.027 0.000 2.159 316 M HA -0.257 4.223 4.480 0.000 0.000 0.263 316 M C 2.197 178.516 176.300 0.033 0.000 1.063 316 M CA 1.679 56.993 55.300 0.024 0.000 1.110 316 M CB -0.087 32.526 32.600 0.022 0.000 1.374 316 M HN 0.416 nan 8.290 nan 0.000 0.411 317 Q N -0.023 119.805 119.800 0.047 0.000 2.124 317 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 317 Q C 2.004 178.021 176.000 0.028 0.000 0.977 317 Q CA 1.245 57.072 55.803 0.040 0.000 0.850 317 Q CB -0.091 28.674 28.738 0.046 0.000 0.901 317 Q HN 0.528 nan 8.270 nan 0.000 0.429 318 L N -0.439 120.800 121.223 0.027 0.000 2.217 318 L HA -0.116 4.224 4.340 0.000 0.000 0.211 318 L C 2.099 178.978 176.870 0.015 0.000 1.107 318 L CA 0.911 55.763 54.840 0.020 0.000 0.783 318 L CB -0.095 41.976 42.059 0.020 0.000 0.919 318 L HN 0.368 nan 8.230 nan 0.000 0.442 319 M N -1.972 117.637 119.600 0.015 0.000 2.755 319 M HA 0.038 4.518 4.480 0.000 0.000 0.247 319 M C 2.218 178.525 176.300 0.011 0.000 1.275 319 M CA 0.662 55.968 55.300 0.011 0.000 1.252 319 M CB -0.265 32.340 32.600 0.009 0.000 1.215 319 M HN -0.077 nan 8.290 nan 0.000 0.527 320 R N 0.973 121.481 120.500 0.013 0.000 2.093 320 R HA 0.007 4.347 4.340 0.000 0.000 0.224 320 R C 1.277 177.586 176.300 0.014 0.000 1.101 320 R CA 1.098 57.206 56.100 0.012 0.000 0.979 320 R CB -0.141 30.166 30.300 0.012 0.000 0.877 320 R HN 0.579 nan 8.270 nan 0.000 0.441 321 Q N 0.043 119.853 119.800 0.018 0.000 2.172 321 Q HA 0.151 4.492 4.340 0.000 0.000 0.217 321 Q C -0.036 175.973 176.000 0.016 0.000 0.832 321 Q CA -0.181 55.633 55.803 0.018 0.000 1.010 321 Q CB 1.153 29.905 28.738 0.025 0.000 1.133 321 Q HN -0.048 nan 8.270 nan 0.000 0.489 322 S N 0.430 116.138 115.700 0.014 0.000 2.575 322 S HA 0.209 4.679 4.470 0.000 0.000 0.295 322 S C 1.264 175.870 174.600 0.009 0.000 1.267 322 S CA 1.437 59.643 58.200 0.011 0.000 1.074 322 S CB 0.125 63.331 63.200 0.010 0.000 0.829 322 S HN 0.728 nan 8.310 nan 0.000 0.497 323 G N 4.095 112.900 108.800 0.008 0.000 2.195 323 G HA2 -0.222 3.738 3.960 0.000 0.000 0.224 323 G HA3 -0.222 3.738 3.960 0.000 0.000 0.224 323 G C 0.173 175.077 174.900 0.007 0.000 0.990 323 G CA 0.151 45.255 45.100 0.007 0.000 0.639 323 G HN 0.694 nan 8.290 nan 0.000 0.514 324 M N 1.254 120.859 119.600 0.008 0.000 2.228 324 M HA 0.483 4.963 4.480 0.000 0.000 0.326 324 M C 1.371 177.675 176.300 0.006 0.000 1.122 324 M CA 0.478 55.783 55.300 0.008 0.000 1.161 324 M CB 0.685 33.292 32.600 0.011 0.000 1.437 324 M HN 0.275 nan 8.290 nan 0.000 0.465 325 G N 1.491 110.294 108.800 0.006 0.000 2.432 325 G HA2 0.199 4.159 3.960 0.000 0.000 0.239 325 G HA3 0.199 4.159 3.960 0.000 0.000 0.239 325 G C 0.752 175.654 174.900 0.003 0.000 1.291 325 G CA -0.474 44.629 45.100 0.004 0.000 0.863 325 G HN 0.868 nan 8.290 nan 0.000 0.560 326 I N 1.620 122.189 120.570 -0.000 0.000 2.264 326 I HA -0.216 3.954 4.170 0.000 0.000 0.248 326 I C 2.254 178.369 176.117 -0.004 0.000 1.111 326 I CA 0.852 62.149 61.300 -0.004 0.000 1.382 326 I CB -0.075 37.921 38.000 -0.008 0.000 1.060 326 I HN 0.445 nan 8.210 nan 0.000 0.418 327 N N 0.473 119.172 118.700 -0.002 0.000 2.142 327 N HA -0.212 4.528 4.740 0.000 0.000 0.186 327 N C 1.806 177.319 175.510 0.004 0.000 1.023 327 N CA 1.079 54.128 53.050 -0.001 0.000 0.852 327 N CB -0.392 38.095 38.487 -0.000 0.000 0.998 327 N HN 0.420 nan 8.380 nan 0.000 0.424 328 Q N 0.613 120.417 119.800 0.006 0.000 2.291 328 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 328 Q C 1.871 177.880 176.000 0.015 0.000 0.970 328 Q CA 0.680 56.489 55.803 0.010 0.000 0.876 328 Q CB 0.124 28.868 28.738 0.010 0.000 0.935 328 Q HN 0.204 nan 8.270 nan 0.000 0.455 329 V N -0.245 119.677 119.914 0.013 0.000 2.331 329 V HA -0.136 3.984 4.120 0.000 0.000 0.242 329 V C 2.204 178.313 176.094 0.025 0.000 1.034 329 V CA 1.621 63.934 62.300 0.022 0.000 1.027 329 V CB -0.103 31.733 31.823 0.022 0.000 0.667 329 V HN 0.370 nan 8.190 nan 0.000 0.457 330 V N 0.299 120.217 119.914 0.007 0.000 2.427 330 V HA -0.178 3.943 4.120 0.000 0.000 0.248 330 V C 2.296 178.401 176.094 0.017 0.000 1.051 330 V CA 2.611 64.912 62.300 0.002 0.000 1.048 330 V CB -1.287 30.519 31.823 -0.028 0.000 0.666 330 V HN 0.622 nan 8.190 nan 0.000 0.456 331 N N 0.585 119.293 118.700 0.014 0.000 2.104 331 N HA -0.226 4.514 4.740 0.000 0.000 0.190 331 N C 1.921 177.447 175.510 0.027 0.000 1.024 331 N CA 2.127 55.187 53.050 0.018 0.000 0.853 331 N CB -0.612 37.883 38.487 0.013 0.000 1.008 331 N HN 0.686 nan 8.380 nan 0.000 0.424 332 Q N 1.041 120.860 119.800 0.031 0.000 2.096 332 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 332 Q C 2.037 178.068 176.000 0.052 0.000 0.982 332 Q CA 1.243 57.068 55.803 0.036 0.000 0.850 332 Q CB -0.554 28.206 28.738 0.035 0.000 0.901 332 Q HN 0.454 nan 8.270 nan 0.000 0.422 333 I N -0.334 120.280 120.570 0.074 0.000 2.179 333 I HA -0.288 3.882 4.170 0.000 0.000 0.242 333 I C 2.179 178.353 176.117 0.095 0.000 1.088 333 I CA 0.918 62.289 61.300 0.120 0.000 1.357 333 I CB -0.252 37.865 38.000 0.195 0.000 1.051 333 I HN 0.204 nan 8.210 nan 0.000 0.409 334 L N -0.105 121.157 121.223 0.065 0.000 2.017 334 L HA -0.238 4.103 4.340 0.000 0.000 0.208 334 L C 2.759 179.654 176.870 0.041 0.000 1.073 334 L CA 1.355 56.225 54.840 0.049 0.000 0.745 334 L CB -0.572 41.505 42.059 0.031 0.000 0.894 334 L HN 0.190 nan 8.230 nan 0.000 0.432 335 R N 0.172 120.693 120.500 0.035 0.000 2.103 335 R HA -0.213 4.128 4.340 0.000 0.000 0.242 335 R C 1.862 178.179 176.300 0.029 0.000 1.142 335 R CA 2.050 58.167 56.100 0.028 0.000 0.960 335 R CB -0.166 30.149 30.300 0.025 0.000 0.858 335 R HN 0.351 nan 8.270 nan 0.000 0.439 336 D N -0.078 120.342 120.400 0.033 0.000 2.178 336 D HA -0.131 4.509 4.640 0.000 0.000 0.201 336 D C 1.560 177.876 176.300 0.027 0.000 0.980 336 D CA 1.163 55.179 54.000 0.027 0.000 0.842 336 D CB 0.045 40.859 40.800 0.024 0.000 0.948 336 D HN 0.278 nan 8.370 nan 0.000 0.472 337 K N 0.362 120.784 120.400 0.037 0.000 2.186 337 K HA 0.026 4.347 4.320 0.000 0.000 0.202 337 K C 1.324 177.942 176.600 0.030 0.000 1.052 337 K CA 0.498 56.807 56.287 0.037 0.000 0.965 337 K CB 0.068 32.599 32.500 0.053 0.000 0.746 337 K HN 0.060 nan 8.250 nan 0.000 0.457 338 S N 1.157 116.874 115.700 0.028 0.000 3.122 338 S HA 0.143 4.613 4.470 0.000 0.000 0.249 338 S C 0.846 175.460 174.600 0.023 0.000 1.334 338 S CA 0.029 58.244 58.200 0.024 0.000 1.251 338 S CB 0.170 63.384 63.200 0.022 0.000 1.034 338 S HN 0.189 nan 8.310 nan 0.000 0.478 339 K N 0.045 120.459 120.400 0.023 0.000 2.556 339 K HA 0.377 4.697 4.320 0.000 0.000 0.201 339 K C 0.100 176.713 176.600 0.022 0.000 1.423 339 K CA -0.328 55.972 56.287 0.021 0.000 1.010 339 K CB 0.305 32.815 32.500 0.018 0.000 1.409 339 K HN 0.464 nan 8.250 nan 0.000 0.538 340 I N 2.515 123.097 120.570 0.021 0.000 2.505 340 I HA 0.158 4.328 4.170 0.000 0.000 0.287 340 I C -0.365 175.769 176.117 0.028 0.000 1.104 340 I CA -0.082 61.231 61.300 0.021 0.000 1.387 340 I CB 0.754 38.764 38.000 0.016 0.000 1.404 340 I HN 0.226 nan 8.210 nan 0.000 0.528 341 A N 8.784 131.625 122.820 0.035 0.000 2.407 341 A HA 0.568 4.888 4.320 0.000 0.000 0.248 341 A C -2.262 175.350 177.584 0.047 0.000 1.082 341 A CA -0.905 51.162 52.037 0.049 0.000 0.785 341 A CB -0.663 18.376 19.000 0.065 0.000 1.020 341 A HN 0.646 nan 8.150 nan 0.000 0.489 342 P HA 0.457 nan 4.420 nan 0.000 0.282 342 P C -0.552 176.780 177.300 0.053 0.000 1.259 342 P CA -0.554 62.568 63.100 0.038 0.000 0.826 342 P CB 0.501 32.214 31.700 0.020 0.000 1.064 343 I N 0.629 121.223 120.570 0.041 0.000 2.556 343 I HA 0.115 4.285 4.170 0.000 0.000 0.284 343 I C -0.114 176.031 176.117 0.047 0.000 1.114 343 I CA -0.233 61.097 61.300 0.050 0.000 1.418 343 I CB 0.426 38.447 38.000 0.035 0.000 1.394 343 I HN -0.042 nan 8.210 nan 0.000 0.552 344 V N 7.563 127.528 119.914 0.085 0.000 2.407 344 V HA 0.360 4.480 4.120 0.000 0.000 0.291 344 V C -0.052 176.083 176.094 0.068 0.000 1.018 344 V CA -0.625 61.710 62.300 0.059 0.000 0.842 344 V CB 1.869 33.718 31.823 0.044 0.000 0.996 344 V HN 0.410 nan 8.190 nan 0.000 0.426 345 V N 6.248 126.173 119.914 0.019 0.000 2.495 345 V HA 0.513 4.633 4.120 0.000 0.000 0.298 345 V C -0.203 175.882 176.094 -0.016 0.000 1.031 345 V CA -0.469 61.834 62.300 0.006 0.000 0.871 345 V CB 2.120 33.946 31.823 0.004 0.000 0.988 345 V HN 0.720 nan 8.190 nan 0.000 0.432 346 I N 5.097 125.648 120.570 -0.031 0.000 2.307 346 I HA 0.411 4.581 4.170 0.000 0.000 0.287 346 I C 0.434 176.531 176.117 -0.033 0.000 1.054 346 I CA -0.505 60.773 61.300 -0.036 0.000 1.218 346 I CB 0.924 38.899 38.000 -0.042 0.000 1.398 346 I HN 0.527 nan 8.210 nan 0.000 0.475 347 R N 4.983 125.473 120.500 -0.017 0.000 2.694 347 R HA 0.072 4.412 4.340 0.000 0.000 0.268 347 R C 0.371 176.676 176.300 0.008 0.000 1.061 347 R CA -0.313 55.783 56.100 -0.006 0.000 1.133 347 R CB 0.380 30.678 30.300 -0.004 0.000 1.020 347 R HN 0.532 nan 8.270 nan 0.000 0.475 348 E N 1.471 121.683 120.200 0.020 0.000 2.437 348 E HA 0.038 4.388 4.350 0.000 0.000 0.263 348 E C 0.533 177.167 176.600 0.056 0.000 1.030 348 E CA 0.744 57.174 56.400 0.050 0.000 0.934 348 E CB 0.390 30.125 29.700 0.057 0.000 0.943 348 E HN 0.740 nan 8.360 nan 0.000 0.444 349 G N 2.326 111.189 108.800 0.105 0.000 2.217 349 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 349 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 349 G C 0.236 175.165 174.900 0.049 0.000 0.990 349 G CA 0.229 45.369 45.100 0.066 0.000 0.627 349 G HN 0.640 nan 8.290 nan 0.000 0.522 350 S N 0.361 116.092 115.700 0.052 0.000 2.560 350 S HA 0.494 4.964 4.470 0.000 0.000 0.284 350 S C 0.574 175.201 174.600 0.044 0.000 1.327 350 S CA 0.147 58.364 58.200 0.028 0.000 1.055 350 S CB 1.170 64.381 63.200 0.019 0.000 0.868 350 S HN 0.564 nan 8.310 nan 0.000 0.506 351 R N 1.493 121.988 120.500 -0.008 0.000 2.460 351 R HA 0.730 5.070 4.340 0.000 0.000 0.303 351 R C -1.199 175.022 176.300 -0.132 0.000 0.968 351 R CA -0.306 55.761 56.100 -0.055 0.000 0.889 351 R CB 1.176 31.416 30.300 -0.101 0.000 1.123 351 R HN 0.427 nan 8.270 nan 0.000 0.455 352 V N 4.193 123.985 119.914 -0.203 0.000 3.049 352 V HA 0.503 4.623 4.120 0.000 0.000 0.309 352 V C -1.441 174.449 176.094 -0.340 0.000 1.148 352 V CA -0.750 61.439 62.300 -0.184 0.000 0.990 352 V CB 2.080 33.891 31.823 -0.019 0.000 1.039 352 V HN 0.568 nan 8.190 nan 0.000 0.430 353 F N 4.148 124.111 119.950 0.022 0.000 2.411 353 F HA 0.600 5.127 4.527 0.000 0.000 0.352 353 F C 0.280 176.075 175.800 -0.007 0.000 1.123 353 F CA -0.624 57.375 58.000 -0.001 0.000 1.044 353 F CB 1.291 40.300 39.000 0.015 0.000 1.135 353 F HN 0.158 nan 8.300 nan 0.000 0.461 354 I N 2.628 123.259 120.570 0.103 0.000 2.315 354 I HA 0.267 4.438 4.170 0.000 0.000 0.291 354 I C 0.033 176.189 176.117 0.064 0.000 1.006 354 I CA -0.241 61.059 61.300 0.002 0.000 1.265 354 I CB 1.268 39.083 38.000 -0.308 0.000 1.387 354 I HN 0.476 nan 8.210 nan 0.000 0.475 355 S N 8.236 123.999 115.700 0.105 0.000 2.659 355 S HA 0.536 5.006 4.470 0.000 0.000 0.312 355 S C -2.630 172.034 174.600 0.106 0.000 1.114 355 S CA -1.628 56.626 58.200 0.091 0.000 1.063 355 S CB 1.326 64.574 63.200 0.080 0.000 0.996 355 S HN 0.190 nan 8.310 nan 0.000 0.478 356 P HA 0.273 nan 4.420 nan 0.000 0.271 356 P C 0.018 177.380 177.300 0.102 0.000 1.216 356 P CA -0.306 62.875 63.100 0.135 0.000 0.771 356 P CB 0.421 32.204 31.700 0.138 0.000 0.864 357 N N 0.317 119.076 118.700 0.100 0.000 2.412 357 N HA 0.040 4.780 4.740 0.000 0.000 0.184 357 N C 0.062 175.609 175.510 0.062 0.000 1.101 357 N CA 0.685 53.773 53.050 0.064 0.000 0.881 357 N CB 0.150 38.660 38.487 0.040 0.000 0.969 357 N HN 0.444 nan 8.380 nan 0.000 0.459 358 T N -0.815 113.797 114.554 0.096 0.000 2.816 358 T HA 0.218 4.569 4.350 0.000 0.000 0.299 358 T C -1.087 173.666 174.700 0.088 0.000 1.230 358 T CA -0.906 61.243 62.100 0.082 0.000 1.007 358 T CB 1.723 70.641 68.868 0.084 0.000 1.289 358 T HN -0.198 nan 8.240 nan 0.000 0.508 359 D N 1.200 121.629 120.400 0.048 0.000 2.488 359 D HA 0.258 4.898 4.640 0.000 0.000 0.238 359 D C -0.270 176.042 176.300 0.021 0.000 1.138 359 D CA 0.413 54.435 54.000 0.037 0.000 0.873 359 D CB 0.325 41.133 40.800 0.014 0.000 1.183 359 D HN 0.364 nan 8.370 nan 0.000 0.458 360 I N 2.339 122.922 120.570 0.021 0.000 2.382 360 I HA 0.221 4.391 4.170 0.000 0.000 0.286 360 I C -0.337 175.833 176.117 0.089 0.000 1.002 360 I CA -1.052 60.162 61.300 -0.143 0.000 1.135 360 I CB 1.076 38.946 38.000 -0.216 0.000 1.288 360 I HN 0.134 nan 8.210 nan 0.000 0.448 361 F N 7.272 127.135 119.950 -0.145 0.000 2.404 361 F HA 0.512 5.040 4.527 0.000 0.000 0.345 361 F C -1.053 174.725 175.800 -0.037 0.000 1.110 361 F CA -0.596 57.408 58.000 0.006 0.000 1.130 361 F CB 0.656 39.638 39.000 -0.031 0.000 1.129 361 F HN 0.168 nan 8.300 nan 0.000 0.500 362 F N 7.701 127.074 119.950 -0.963 0.000 2.308 362 F HA 0.400 4.927 4.527 0.000 0.000 0.370 362 F C -2.043 173.129 175.800 -1.047 0.000 1.100 362 F CA -2.943 54.604 58.000 -0.756 0.000 1.108 362 F CB 0.283 39.031 39.000 -0.421 0.000 1.293 362 F HN 0.329 nan 8.300 nan 0.000 0.478 363 P HA 0.051 nan 4.420 nan 0.000 0.269 363 P C 0.102 177.307 177.300 -0.159 0.000 1.217 363 P CA -0.067 62.818 63.100 -0.358 0.000 0.783 363 P CB 1.054 32.709 31.700 -0.075 0.000 0.898 364 I N 2.892 123.430 120.570 -0.053 0.000 2.668 364 I HA 0.017 4.188 4.170 0.000 0.000 0.285 364 I C -1.373 174.740 176.117 -0.007 0.000 1.168 364 I CA -1.409 59.882 61.300 -0.014 0.000 1.424 364 I CB -0.706 37.306 38.000 0.020 0.000 1.377 364 I HN 0.229 nan 8.210 nan 0.000 0.560 365 P HA 0.069 nan 4.420 nan 0.000 0.267 365 P C -0.753 176.553 177.300 0.011 0.000 1.205 365 P CA -0.214 62.889 63.100 0.004 0.000 0.765 365 P CB 0.599 32.306 31.700 0.012 0.000 0.828 366 R N 2.686 123.193 120.500 0.011 0.000 2.343 366 R HA 0.196 4.536 4.340 0.000 0.000 0.320 366 R C -0.206 176.102 176.300 0.014 0.000 0.956 366 R CA -0.396 55.712 56.100 0.014 0.000 0.836 366 R CB 0.348 30.657 30.300 0.016 0.000 1.151 366 R HN 0.401 nan 8.270 nan 0.000 0.450 367 E N 3.421 123.630 120.200 0.014 0.000 2.228 367 E HA -0.328 4.022 4.350 0.000 0.000 0.213 367 E C -0.711 175.898 176.600 0.015 0.000 1.282 367 E CA 0.906 57.314 56.400 0.013 0.000 0.707 367 E CB -1.143 28.564 29.700 0.012 0.000 1.150 367 E HN 0.933 nan 8.360 nan 0.000 0.362 368 N N -0.716 117.994 118.700 0.017 0.000 2.741 368 N HA -0.224 4.516 4.740 0.000 0.000 0.251 368 N C -0.549 174.972 175.510 0.019 0.000 1.112 368 N CA 1.832 54.895 53.050 0.021 0.000 0.750 368 N CB -0.423 38.076 38.487 0.021 0.000 1.119 368 N HN 0.670 nan 8.380 nan 0.000 0.561 369 E N -0.369 119.840 120.200 0.014 0.000 2.256 369 E HA 0.601 4.952 4.350 0.000 0.000 0.268 369 E C -1.396 175.202 176.600 -0.002 0.000 0.877 369 E CA -0.788 55.618 56.400 0.009 0.000 0.757 369 E CB 1.688 31.394 29.700 0.010 0.000 1.183 369 E HN -0.009 nan 8.360 nan 0.000 0.418 370 V N 5.723 125.627 119.914 -0.016 0.000 2.483 370 V HA 0.390 4.510 4.120 0.000 0.000 0.297 370 V C -0.322 175.721 176.094 -0.085 0.000 1.027 370 V CA -0.616 61.651 62.300 -0.054 0.000 0.855 370 V CB 1.472 33.260 31.823 -0.058 0.000 0.995 370 V HN 0.672 nan 8.190 nan 0.000 0.424 371 I N 4.719 125.244 120.570 -0.076 0.000 2.287 371 I HA 0.508 4.678 4.170 0.000 0.000 0.290 371 I C 0.928 176.962 176.117 -0.139 0.000 1.069 371 I CA -0.149 61.114 61.300 -0.062 0.000 1.237 371 I CB 1.230 39.231 38.000 0.003 0.000 1.418 371 I HN 0.704 nan 8.210 nan 0.000 0.481 372 A N 6.248 128.908 122.820 -0.266 0.000 2.445 372 A HA 0.310 4.630 4.320 0.000 0.000 0.242 372 A C 0.017 177.393 177.584 -0.346 0.000 1.075 372 A CA -0.083 51.633 52.037 -0.535 0.000 0.777 372 A CB 0.257 18.721 19.000 -0.893 0.000 1.013 372 A HN 0.730 nan 8.150 nan 0.000 0.493 373 E N 0.250 120.231 120.200 -0.365 0.000 2.187 373 E HA 0.461 4.811 4.350 0.000 0.000 0.268 373 E C -1.714 174.641 176.600 -0.409 0.000 0.896 373 E CA -0.153 56.172 56.400 -0.125 0.000 0.766 373 E CB 1.441 31.230 29.700 0.150 0.000 1.142 373 E HN 0.510 nan 8.360 nan 0.000 0.408 374 F N 3.306 123.053 119.950 -0.338 0.000 2.308 374 F HA 0.189 4.716 4.527 0.000 0.000 0.370 374 F C -0.113 175.466 175.800 -0.369 0.000 1.100 374 F CA -0.941 56.719 58.000 -0.566 0.000 1.108 374 F CB 0.592 38.869 39.000 -1.204 0.000 1.293 374 F HN 0.236 nan 8.300 nan 0.000 0.478 375 L N 4.074 125.282 121.223 -0.024 0.000 2.451 375 L HA 0.212 4.552 4.340 0.000 0.000 0.272 375 L C 0.523 177.415 176.870 0.037 0.000 1.258 375 L CA 0.007 54.863 54.840 0.026 0.000 1.132 375 L CB -1.807 40.258 42.059 0.010 0.000 1.361 375 L HN 0.679 nan 8.230 nan 0.000 0.438 376 K N 0.000 120.442 120.400 0.071 0.000 2.780 376 K HA 0.000 4.320 4.320 0.000 0.000 0.191 376 K CA 0.000 56.336 56.287 0.082 0.000 0.838 376 K CB 0.000 32.558 32.500 0.097 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543