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 1qqr_1_D DATA FIRST_RESID 151 DATA SEQUENCE IQNQAKSVDV EYTVQFTPLN PDDDFRPGLK LTKLLKTLAI GDTITSQELL DATA SEQUENCE AQAQSILNKN HPGYTIYERD SSIVTHDNDI FRTILPMDQE FTYRVKNREQ DATA SEQUENCE AYRINKKSGL NEEINNTDLI SEKYYVLKKG EKPYDPFD 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 151 I HA 0.000 nan 4.170 nan 0.000 0.288 151 I C 0.000 176.119 176.117 0.003 0.000 1.063 151 I CA 0.000 61.301 61.300 0.003 0.000 1.566 151 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 152 Q N 2.832 122.636 119.800 0.007 0.000 1.994 152 Q HA 0.132 4.472 4.340 -0.000 0.000 0.197 152 Q C 0.805 176.807 176.000 0.003 0.000 0.981 152 Q CA 0.897 56.702 55.803 0.002 0.000 0.838 152 Q CB -0.093 28.645 28.738 -0.001 0.000 0.904 152 Q HN 0.497 nan 8.270 nan 0.000 0.460 153 N N 1.924 120.628 118.700 0.006 0.000 2.663 153 N HA 0.005 4.745 4.740 -0.000 0.000 0.250 153 N C -1.143 174.380 175.510 0.021 0.000 1.129 153 N CA 0.045 53.100 53.050 0.008 0.000 0.995 153 N CB 0.137 38.625 38.487 0.000 0.000 1.324 153 N HN 0.199 nan 8.380 nan 0.000 0.512 154 Q N 1.756 121.565 119.800 0.015 0.000 2.330 154 Q HA 0.250 4.590 4.340 -0.000 0.000 0.279 154 Q C -0.267 175.747 176.000 0.024 0.000 1.024 154 Q CA -0.518 55.295 55.803 0.017 0.000 0.900 154 Q CB 0.595 29.338 28.738 0.008 0.000 1.221 154 Q HN 0.635 nan 8.270 nan 0.000 0.396 155 A N 3.911 126.749 122.820 0.030 0.000 2.531 155 A HA -0.014 4.306 4.320 -0.000 0.000 0.236 155 A C 0.236 177.837 177.584 0.028 0.000 1.062 155 A CA 0.241 52.300 52.037 0.036 0.000 0.760 155 A CB 0.308 19.333 19.000 0.042 0.000 0.995 155 A HN 0.950 nan 8.150 nan 0.000 0.501 156 K N 0.631 121.048 120.400 0.030 0.000 2.314 156 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 156 K C 0.328 176.943 176.600 0.025 0.000 1.045 156 K CA 0.829 57.130 56.287 0.023 0.000 0.988 156 K CB 0.267 32.781 32.500 0.022 0.000 0.783 156 K HN 0.492 nan 8.250 nan 0.000 0.484 157 S N -0.378 115.342 115.700 0.032 0.000 2.596 157 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 157 S C -1.804 172.824 174.600 0.047 0.000 1.155 157 S CA -0.786 57.435 58.200 0.036 0.000 0.827 157 S CB 2.036 65.256 63.200 0.034 0.000 1.130 157 S HN -0.163 nan 8.310 nan 0.000 0.467 158 V N 2.835 122.782 119.914 0.055 0.000 2.567 158 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 158 V C -1.487 174.653 176.094 0.076 0.000 1.047 158 V CA -0.930 61.414 62.300 0.074 0.000 0.880 158 V CB 2.032 33.912 31.823 0.096 0.000 1.009 158 V HN 0.818 nan 8.190 nan 0.000 0.429 159 D N 3.479 123.922 120.400 0.072 0.000 2.295 159 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 159 D C -0.142 176.209 176.300 0.085 0.000 1.154 159 D CA -0.003 54.038 54.000 0.068 0.000 0.857 159 D CB 2.162 42.994 40.800 0.054 0.000 1.117 159 D HN 0.262 nan 8.370 nan 0.000 0.468 160 V N 3.952 123.923 119.914 0.095 0.000 2.334 160 V HA 0.118 4.238 4.120 -0.000 0.000 0.267 160 V C 0.652 176.811 176.094 0.108 0.000 1.040 160 V CA -0.535 61.835 62.300 0.117 0.000 0.866 160 V CB 0.523 32.433 31.823 0.145 0.000 1.019 160 V HN 0.329 nan 8.190 nan 0.000 0.468 161 E N 3.579 123.836 120.200 0.096 0.000 2.248 161 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 161 E C -1.435 175.257 176.600 0.154 0.000 1.008 161 E CA -0.689 55.771 56.400 0.100 0.000 0.856 161 E CB 2.461 32.192 29.700 0.051 0.000 1.120 161 E HN 0.600 nan 8.360 nan 0.000 0.397 162 Y N 0.340 120.641 120.300 0.002 0.000 2.477 162 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 162 Y C -0.945 174.945 175.900 -0.017 0.000 0.981 162 Y CA -0.432 57.667 58.100 -0.003 0.000 1.033 162 Y CB 2.416 40.890 38.460 0.022 0.000 1.245 162 Y HN 0.475 nan 8.280 nan 0.000 0.455 163 T N 5.375 119.523 114.554 -0.677 0.000 2.993 163 T HA 0.630 4.980 4.350 -0.000 0.000 0.312 163 T C -2.328 171.908 174.700 -0.773 0.000 1.115 163 T CA -0.532 61.252 62.100 -0.528 0.000 1.027 163 T CB 0.941 69.642 68.868 -0.279 0.000 1.116 163 T HN 0.659 nan 8.240 nan 0.000 0.464 164 V N 4.598 124.164 119.914 -0.580 0.000 2.876 164 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 164 V C -1.179 174.592 176.094 -0.539 0.000 1.085 164 V CA -0.513 61.457 62.300 -0.551 0.000 0.945 164 V CB 2.131 33.670 31.823 -0.473 0.000 1.017 164 V HN 0.981 nan 8.190 nan 0.000 0.428 165 Q N 3.980 123.483 119.800 -0.495 0.000 2.353 165 Q HA 0.579 4.918 4.340 -0.000 0.000 0.268 165 Q C -1.959 173.804 176.000 -0.395 0.000 1.045 165 Q CA -0.553 55.021 55.803 -0.382 0.000 0.811 165 Q CB 2.018 30.629 28.738 -0.212 0.000 1.305 165 Q HN 0.724 nan 8.270 nan 0.000 0.447 166 F N 1.215 121.192 119.950 0.046 0.000 2.458 166 F HA 0.423 4.950 4.527 -0.000 0.000 0.336 166 F C 0.038 175.775 175.800 -0.105 0.000 1.114 166 F CA -0.747 57.263 58.000 0.017 0.000 0.987 166 F CB 2.299 41.360 39.000 0.102 0.000 1.130 166 F HN 0.287 nan 8.300 nan 0.000 0.458 167 T N 4.854 119.406 114.554 -0.003 0.000 2.815 167 T HA 0.314 4.664 4.350 -0.000 0.000 0.289 167 T C -2.748 171.867 174.700 -0.143 0.000 1.000 167 T CA -1.593 60.443 62.100 -0.107 0.000 0.958 167 T CB 1.478 70.310 68.868 -0.060 0.000 0.944 167 T HN 0.214 nan 8.240 nan 0.000 0.442 168 P HA 0.177 nan 4.420 nan 0.000 0.281 168 P C 0.665 177.932 177.300 -0.055 0.000 1.252 168 P CA -0.581 62.304 63.100 -0.359 0.000 0.778 168 P CB 1.016 32.319 31.700 -0.661 0.000 0.895 169 L N 3.135 124.368 121.223 0.017 0.000 1.994 169 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 169 L C 1.193 178.051 176.870 -0.019 0.000 1.071 169 L CA 1.738 56.573 54.840 -0.009 0.000 0.745 169 L CB -1.586 40.425 42.059 -0.080 0.000 0.892 169 L HN 0.556 nan 8.230 nan 0.000 0.431 170 N N 0.710 119.405 118.700 -0.008 0.000 2.406 170 N HA 0.224 4.964 4.740 -0.000 0.000 0.251 170 N C -2.519 173.011 175.510 0.034 0.000 1.069 170 N CA -1.544 51.512 53.050 0.010 0.000 0.947 170 N CB 0.539 39.031 38.487 0.008 0.000 1.111 170 N HN 0.022 nan 8.380 nan 0.000 0.497 171 P HA -0.084 nan 4.420 nan 0.000 0.264 171 P C -0.894 176.465 177.300 0.099 0.000 1.173 171 P CA 0.731 63.859 63.100 0.047 0.000 0.761 171 P CB 0.420 32.147 31.700 0.044 0.000 0.794 172 D N 1.805 122.290 120.400 0.141 0.000 2.891 172 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 172 D C 0.296 176.742 176.300 0.244 0.000 1.321 172 D CA -0.353 53.787 54.000 0.234 0.000 0.929 172 D CB 0.949 41.988 40.800 0.400 0.000 1.551 172 D HN 0.129 nan 8.370 nan 0.000 0.574 173 D N 1.722 122.224 120.400 0.170 0.000 2.203 173 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 173 D C 0.811 177.191 176.300 0.134 0.000 0.997 173 D CA 1.002 55.080 54.000 0.131 0.000 0.863 173 D CB 0.397 41.250 40.800 0.089 0.000 0.928 173 D HN 0.528 nan 8.370 nan 0.000 0.458 174 D N -0.512 119.978 120.400 0.151 0.000 2.351 174 D HA -0.126 4.514 4.640 -0.000 0.000 0.216 174 D C 0.362 176.649 176.300 -0.021 0.000 0.968 174 D CA 0.356 54.389 54.000 0.055 0.000 0.899 174 D CB -0.206 40.616 40.800 0.036 0.000 0.907 174 D HN 0.242 nan 8.370 nan 0.000 0.514 175 F N 1.460 121.452 119.950 0.070 0.000 2.509 175 F HA 0.175 4.702 4.527 -0.000 0.000 0.344 175 F C 1.088 176.916 175.800 0.046 0.000 1.197 175 F CA -0.694 57.334 58.000 0.047 0.000 1.294 175 F CB 0.015 38.981 39.000 -0.058 0.000 1.643 175 F HN -0.388 nan 8.300 nan 0.000 0.596 176 R N 4.494 125.066 120.500 0.120 0.000 2.421 176 R HA 0.161 4.501 4.340 -0.000 0.000 0.305 176 R C -2.196 174.159 176.300 0.091 0.000 1.039 176 R CA -1.213 54.940 56.100 0.088 0.000 1.003 176 R CB 0.265 30.592 30.300 0.044 0.000 0.959 176 R HN 0.195 nan 8.270 nan 0.000 0.427 177 P HA 0.172 nan 4.420 nan 0.000 0.274 177 P C 0.047 177.366 177.300 0.032 0.000 1.231 177 P CA 0.174 63.310 63.100 0.060 0.000 0.790 177 P CB 1.309 33.038 31.700 0.049 0.000 0.951 178 G N 0.282 109.092 108.800 0.016 0.000 2.168 178 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.197 178 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.197 178 G C -0.248 174.649 174.900 -0.005 0.000 0.997 178 G CA -0.206 44.894 45.100 0.000 0.000 0.658 178 G HN 0.626 nan 8.290 nan 0.000 0.513 179 L N 1.412 122.636 121.223 0.001 0.000 2.584 179 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 179 L C 0.544 177.397 176.870 -0.028 0.000 1.195 179 L CA 0.705 55.542 54.840 -0.005 0.000 0.920 179 L CB 0.443 42.508 42.059 0.010 0.000 1.173 179 L HN 0.222 nan 8.230 nan 0.000 0.489 180 K N 6.791 127.175 120.400 -0.026 0.000 2.575 180 K HA 0.529 4.849 4.320 -0.000 0.000 0.236 180 K C -1.841 174.740 176.600 -0.032 0.000 0.976 180 K CA -0.492 55.773 56.287 -0.037 0.000 0.985 180 K CB 0.467 32.948 32.500 -0.032 0.000 1.198 180 K HN 0.739 nan 8.250 nan 0.000 0.464 181 L N 2.313 123.511 121.223 -0.040 0.000 2.582 181 L HA 0.509 4.849 4.340 -0.000 0.000 0.257 181 L C -1.038 175.809 176.870 -0.038 0.000 0.974 181 L CA -0.461 54.363 54.840 -0.027 0.000 0.851 181 L CB 2.664 44.716 42.059 -0.011 0.000 1.424 181 L HN 0.763 nan 8.230 nan 0.000 0.412 182 T N -0.486 114.057 114.554 -0.018 0.000 2.916 182 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 182 T C -1.039 173.680 174.700 0.032 0.000 1.064 182 T CA -0.816 61.278 62.100 -0.011 0.000 1.011 182 T CB 2.399 71.258 68.868 -0.015 0.000 1.152 182 T HN 0.621 nan 8.240 nan 0.000 0.510 183 K N 1.291 121.737 120.400 0.076 0.000 2.427 183 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 183 K C -1.412 175.253 176.600 0.108 0.000 0.931 183 K CA -1.102 55.244 56.287 0.099 0.000 0.793 183 K CB 1.986 34.573 32.500 0.145 0.000 1.211 183 K HN 0.601 nan 8.250 nan 0.000 0.426 184 L N 5.731 127.000 121.223 0.075 0.000 2.385 184 L HA 0.129 4.469 4.340 -0.000 0.000 0.281 184 L C 0.335 177.245 176.870 0.067 0.000 1.106 184 L CA -0.075 54.806 54.840 0.069 0.000 0.856 184 L CB 0.534 42.623 42.059 0.049 0.000 1.186 184 L HN 0.884 nan 8.230 nan 0.000 0.453 185 L N 5.002 126.272 121.223 0.078 0.000 2.023 185 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 185 L C 0.656 177.549 176.870 0.038 0.000 1.073 185 L CA 1.362 56.231 54.840 0.047 0.000 0.745 185 L CB -0.432 41.655 42.059 0.047 0.000 0.900 185 L HN 0.865 nan 8.230 nan 0.000 0.435 186 K N -3.589 116.840 120.400 0.050 0.000 2.870 186 K HA 0.190 4.510 4.320 -0.000 0.000 0.290 186 K C -1.104 175.527 176.600 0.051 0.000 1.070 186 K CA -0.613 55.700 56.287 0.042 0.000 0.843 186 K CB 0.060 32.580 32.500 0.034 0.000 1.475 186 K HN -0.317 nan 8.250 nan 0.000 0.359 187 T N 2.151 116.730 114.554 0.043 0.000 2.743 187 T HA 0.483 4.833 4.350 -0.000 0.000 0.293 187 T C -0.178 174.547 174.700 0.042 0.000 0.945 187 T CA -0.495 61.632 62.100 0.045 0.000 1.030 187 T CB 0.138 69.028 68.868 0.036 0.000 0.912 187 T HN 0.300 nan 8.240 nan 0.000 0.483 188 L N 1.736 122.989 121.223 0.049 0.000 2.279 188 L HA 0.870 5.210 4.340 -0.000 0.000 0.262 188 L C 0.161 177.051 176.870 0.033 0.000 1.019 188 L CA -1.472 53.392 54.840 0.040 0.000 0.823 188 L CB 1.672 43.760 42.059 0.048 0.000 1.358 188 L HN 0.608 nan 8.230 nan 0.000 0.432 189 A N 0.673 123.504 122.820 0.019 0.000 2.294 189 A HA 0.610 4.930 4.320 -0.000 0.000 0.330 189 A C -0.255 177.329 177.584 0.000 0.000 1.133 189 A CA -0.644 51.400 52.037 0.012 0.000 0.836 189 A CB 0.660 19.663 19.000 0.005 0.000 1.190 189 A HN 0.447 nan 8.150 nan 0.000 0.492 190 I N 1.070 121.639 120.570 -0.002 0.000 2.845 190 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 190 I C 1.617 177.712 176.117 -0.037 0.000 1.216 190 I CA 2.410 63.698 61.300 -0.019 0.000 1.438 190 I CB -0.500 37.492 38.000 -0.013 0.000 1.342 190 I HN 1.215 nan 8.210 nan 0.000 0.577 191 G N 5.106 113.865 108.800 -0.069 0.000 2.299 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.237 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.237 191 G C 0.242 175.095 174.900 -0.078 0.000 1.027 191 G CA -0.088 44.969 45.100 -0.072 0.000 0.619 191 G HN 0.548 nan 8.290 nan 0.000 0.513 192 D N 1.755 122.116 120.400 -0.065 0.000 2.378 192 D HA 0.491 5.131 4.640 -0.000 0.000 0.238 192 D C 1.107 177.354 176.300 -0.089 0.000 1.180 192 D CA 1.324 55.293 54.000 -0.052 0.000 0.895 192 D CB 1.029 41.816 40.800 -0.021 0.000 1.192 192 D HN 0.619 nan 8.370 nan 0.000 0.438 193 T N -1.764 112.759 114.554 -0.051 0.000 2.912 193 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 193 T C 0.043 174.760 174.700 0.028 0.000 1.030 193 T CA -0.862 61.213 62.100 -0.042 0.000 1.020 193 T CB 1.019 69.876 68.868 -0.018 0.000 1.056 193 T HN 0.255 nan 8.240 nan 0.000 0.480 194 I N 2.011 122.638 120.570 0.096 0.000 2.569 194 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 194 I C 0.258 176.473 176.117 0.165 0.000 1.088 194 I CA -0.901 60.485 61.300 0.144 0.000 1.047 194 I CB 2.720 40.864 38.000 0.241 0.000 1.237 194 I HN 0.991 nan 8.210 nan 0.000 0.421 195 T N 0.051 114.645 114.554 0.067 0.000 2.945 195 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 195 T C 1.098 175.698 174.700 -0.166 0.000 1.025 195 T CA -0.324 61.762 62.100 -0.023 0.000 1.039 195 T CB 1.696 70.531 68.868 -0.055 0.000 1.068 195 T HN 0.639 nan 8.240 nan 0.000 0.497 196 S N 1.059 116.424 115.700 -0.558 0.000 2.400 196 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 196 S C 1.858 176.289 174.600 -0.283 0.000 1.025 196 S CA 0.962 58.697 58.200 -0.776 0.000 0.993 196 S CB -0.708 61.661 63.200 -1.385 0.000 0.808 196 S HN 0.757 nan 8.310 nan 0.000 0.478 197 Q N 1.361 121.041 119.800 -0.201 0.000 2.119 197 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 197 Q C 2.182 178.143 176.000 -0.065 0.000 0.972 197 Q CA 1.590 57.334 55.803 -0.099 0.000 0.847 197 Q CB -0.277 28.415 28.738 -0.076 0.000 0.903 197 Q HN 0.732 nan 8.270 nan 0.000 0.433 198 E N -0.021 120.140 120.200 -0.065 0.000 2.152 198 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 198 E C 1.795 178.352 176.600 -0.071 0.000 0.983 198 E CA 0.673 57.042 56.400 -0.053 0.000 0.818 198 E CB 0.001 29.679 29.700 -0.037 0.000 0.758 198 E HN 0.316 nan 8.360 nan 0.000 0.467 199 L N 0.479 121.669 121.223 -0.054 0.000 2.109 199 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 199 L C 2.442 179.329 176.870 0.028 0.000 1.086 199 L CA 0.245 55.057 54.840 -0.047 0.000 0.760 199 L CB -0.276 41.853 42.059 0.117 0.000 0.910 199 L HN 0.192 nan 8.230 nan 0.000 0.437 200 L N 0.559 121.815 121.223 0.056 0.000 2.017 200 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 200 L C 2.650 179.507 176.870 -0.021 0.000 1.073 200 L CA 2.090 56.963 54.840 0.055 0.000 0.745 200 L CB -0.849 41.242 42.059 0.053 0.000 0.894 200 L HN 0.143 nan 8.230 nan 0.000 0.432 201 A N -1.217 121.586 122.820 -0.029 0.000 1.908 201 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 201 A C 2.214 179.774 177.584 -0.040 0.000 1.181 201 A CA 1.712 53.729 52.037 -0.033 0.000 0.627 201 A CB -0.607 18.373 19.000 -0.034 0.000 0.818 201 A HN 0.604 nan 8.150 nan 0.000 0.445 202 Q N -0.619 119.132 119.800 -0.083 0.000 2.050 202 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 202 Q C 2.516 178.521 176.000 0.009 0.000 0.980 202 Q CA 1.750 57.486 55.803 -0.111 0.000 0.840 202 Q CB -0.734 27.787 28.738 -0.362 0.000 0.898 202 Q HN 0.643 nan 8.270 nan 0.000 0.424 203 A N 0.684 123.534 122.820 0.049 0.000 1.883 203 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 203 A C 2.092 179.771 177.584 0.158 0.000 1.186 203 A CA 1.984 54.137 52.037 0.193 0.000 0.624 203 A CB -0.601 18.361 19.000 -0.064 0.000 0.822 203 A HN 0.338 nan 8.150 nan 0.000 0.444 204 Q N 0.330 120.131 119.800 0.002 0.000 2.124 204 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 204 Q C 2.213 178.221 176.000 0.014 0.000 0.977 204 Q CA 2.298 58.088 55.803 -0.022 0.000 0.850 204 Q CB -0.530 28.188 28.738 -0.034 0.000 0.901 204 Q HN 0.631 nan 8.270 nan 0.000 0.429 205 S N -0.898 114.822 115.700 0.034 0.000 2.368 205 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 205 S C 1.902 176.547 174.600 0.075 0.000 1.029 205 S CA 1.141 59.365 58.200 0.039 0.000 0.988 205 S CB -0.329 62.886 63.200 0.025 0.000 0.838 205 S HN 0.495 nan 8.310 nan 0.000 0.462 206 I N 0.972 121.628 120.570 0.143 0.000 2.315 206 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 206 I C 2.341 178.585 176.117 0.211 0.000 1.117 206 I CA 0.741 62.169 61.300 0.212 0.000 1.404 206 I CB -0.284 37.920 38.000 0.340 0.000 1.071 206 I HN 0.330 nan 8.210 nan 0.000 0.419 207 L N 0.782 122.080 121.223 0.124 0.000 2.093 207 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 207 L C 1.937 178.798 176.870 -0.016 0.000 1.085 207 L CA 1.953 56.701 54.840 -0.153 0.000 0.755 207 L CB -0.855 40.903 42.059 -0.502 0.000 0.904 207 L HN 0.229 nan 8.230 nan 0.000 0.435 208 N N -1.187 117.518 118.700 0.008 0.000 2.166 208 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 208 N C 1.505 177.024 175.510 0.016 0.000 1.019 208 N CA 0.854 53.915 53.050 0.019 0.000 0.856 208 N CB 0.061 38.557 38.487 0.015 0.000 0.993 208 N HN 0.281 nan 8.380 nan 0.000 0.426 209 K N 0.971 121.383 120.400 0.020 0.000 2.005 209 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 209 K C 1.482 178.049 176.600 -0.056 0.000 1.044 209 K CA 0.927 57.211 56.287 -0.005 0.000 0.942 209 K CB -0.521 31.985 32.500 0.011 0.000 0.727 209 K HN 0.157 nan 8.250 nan 0.000 0.439 210 N N 0.775 119.442 118.700 -0.055 0.000 2.188 210 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 210 N C 0.000 175.113 175.510 -0.662 0.000 1.018 210 N CA 1.137 54.020 53.050 -0.279 0.000 0.858 210 N CB -0.110 38.322 38.487 -0.091 0.000 0.989 210 N HN 0.325 nan 8.380 nan 0.000 0.426 211 H N -1.106 117.890 119.070 -0.123 0.000 2.488 211 H HA 0.294 4.849 4.556 -0.000 0.000 0.237 211 H C -2.509 172.860 175.328 0.068 0.000 1.395 211 H CA -1.707 54.286 56.048 -0.091 0.000 1.491 211 H CB 0.924 30.524 29.762 -0.269 0.000 1.567 211 H HN 0.080 nan 8.280 nan 0.000 0.508 212 P HA 0.127 nan 4.420 nan 0.000 0.269 212 P C 1.049 178.440 177.300 0.151 0.000 1.209 212 P CA 0.888 64.048 63.100 0.100 0.000 0.776 212 P CB 1.300 33.023 31.700 0.039 0.000 0.876 213 G N 0.712 109.567 108.800 0.092 0.000 2.176 213 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 213 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 213 G C -0.477 174.385 174.900 -0.063 0.000 0.986 213 G CA -0.259 44.848 45.100 0.010 0.000 0.643 213 G HN 0.507 nan 8.290 nan 0.000 0.522 214 Y N -0.029 120.290 120.300 0.032 0.000 2.509 214 Y HA 0.737 5.286 4.550 -0.000 0.000 0.341 214 Y C 0.506 176.389 175.900 -0.028 0.000 1.038 214 Y CA 0.061 58.171 58.100 0.018 0.000 1.089 214 Y CB 2.548 41.046 38.460 0.062 0.000 1.241 214 Y HN 0.130 nan 8.280 nan 0.000 0.468 215 T N 3.368 118.007 114.554 0.143 0.000 2.909 215 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 215 T C -0.920 173.838 174.700 0.097 0.000 1.073 215 T CA -0.725 61.420 62.100 0.074 0.000 0.999 215 T CB 0.511 69.414 68.868 0.059 0.000 1.098 215 T HN 0.363 nan 8.240 nan 0.000 0.477 216 I N 4.970 125.568 120.570 0.048 0.000 2.752 216 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 216 I C 0.612 176.867 176.117 0.230 0.000 1.197 216 I CA 0.476 61.831 61.300 0.093 0.000 1.432 216 I CB 0.241 38.230 38.000 -0.018 0.000 1.359 216 I HN 0.804 nan 8.210 nan 0.000 0.571 217 Y N 6.251 126.650 120.300 0.164 0.000 2.447 217 Y HA 0.263 4.813 4.550 -0.000 0.000 0.286 217 Y C 0.737 176.760 175.900 0.205 0.000 1.153 217 Y CA 0.382 58.578 58.100 0.158 0.000 1.241 217 Y CB 0.527 39.081 38.460 0.156 0.000 1.284 217 Y HN 0.660 nan 8.280 nan 0.000 0.520 218 E N 0.806 121.088 120.200 0.136 0.000 2.321 218 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 218 E C -1.334 175.412 176.600 0.244 0.000 0.902 218 E CA -0.920 55.509 56.400 0.048 0.000 0.758 218 E CB 1.545 31.153 29.700 -0.155 0.000 1.213 218 E HN 0.198 nan 8.360 nan 0.000 0.426 219 R N 3.197 123.776 120.500 0.131 0.000 2.401 219 R HA 0.019 4.359 4.340 -0.000 0.000 0.299 219 R C 0.137 176.358 176.300 -0.132 0.000 1.064 219 R CA 0.110 56.093 56.100 -0.196 0.000 1.000 219 R CB 0.694 30.870 30.300 -0.206 0.000 0.973 219 R HN 0.628 nan 8.270 nan 0.000 0.438 220 D N 1.677 121.931 120.400 -0.243 0.000 2.320 220 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 220 D C -0.476 175.737 176.300 -0.144 0.000 0.978 220 D CA 1.030 54.948 54.000 -0.136 0.000 0.905 220 D CB 0.397 41.030 40.800 -0.279 0.000 1.051 220 D HN 0.554 nan 8.370 nan 0.000 0.471 221 S N -1.546 114.018 115.700 -0.226 0.000 2.550 221 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 221 S C -1.178 173.298 174.600 -0.207 0.000 1.145 221 S CA -0.863 57.229 58.200 -0.180 0.000 0.852 221 S CB 2.069 65.179 63.200 -0.150 0.000 1.119 221 S HN -0.035 nan 8.310 nan 0.000 0.465 222 S N 1.162 116.757 115.700 -0.175 0.000 2.736 222 S HA 0.652 5.122 4.470 -0.000 0.000 0.285 222 S C -1.122 173.346 174.600 -0.219 0.000 1.163 222 S CA -0.574 57.525 58.200 -0.169 0.000 1.025 222 S CB 0.934 64.067 63.200 -0.111 0.000 1.030 222 S HN 0.816 nan 8.310 nan 0.000 0.486 223 I N 2.929 123.375 120.570 -0.207 0.000 2.730 223 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 223 I C -1.493 174.462 176.117 -0.270 0.000 1.089 223 I CA -0.935 60.230 61.300 -0.225 0.000 1.041 223 I CB 1.688 39.579 38.000 -0.182 0.000 1.235 223 I HN 0.385 nan 8.210 nan 0.000 0.423 224 V N 4.949 124.657 119.914 -0.343 0.000 2.417 224 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 224 V C -0.029 175.725 176.094 -0.568 0.000 1.024 224 V CA -0.533 61.483 62.300 -0.473 0.000 0.861 224 V CB 1.456 32.867 31.823 -0.687 0.000 0.985 224 V HN 0.761 nan 8.190 nan 0.000 0.436 225 T N 3.482 117.757 114.554 -0.464 0.000 2.794 225 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 225 T C -0.604 173.843 174.700 -0.422 0.000 0.987 225 T CA -0.437 61.424 62.100 -0.399 0.000 0.993 225 T CB 0.189 68.934 68.868 -0.205 0.000 0.939 225 T HN 0.792 nan 8.240 nan 0.000 0.449 226 H N 4.584 123.654 119.070 -0.000 0.000 2.556 226 H HA 0.384 4.940 4.556 -0.000 0.000 0.310 226 H C 0.828 176.168 175.328 0.020 0.000 1.057 226 H CA -0.426 55.639 56.048 0.028 0.000 1.264 226 H CB 0.564 30.364 29.762 0.063 0.000 1.404 226 H HN 0.775 nan 8.280 nan 0.000 0.462 227 D N 2.043 122.506 120.400 0.106 0.000 3.417 227 D HA -0.345 4.295 4.640 -0.000 0.000 0.163 227 D C 0.208 176.521 176.300 0.022 0.000 1.070 227 D CA 1.337 55.371 54.000 0.056 0.000 1.047 227 D CB -0.395 40.445 40.800 0.066 0.000 0.514 227 D HN 0.737 nan 8.370 nan 0.000 0.532 228 N N 1.073 119.779 118.700 0.010 0.000 2.238 228 N HA 0.023 4.763 4.740 -0.000 0.000 0.222 228 N C -0.312 175.193 175.510 -0.007 0.000 1.133 228 N CA -0.312 52.729 53.050 -0.014 0.000 0.854 228 N CB 0.495 38.963 38.487 -0.032 0.000 1.041 228 N HN 0.221 nan 8.380 nan 0.000 0.510 229 D N 0.805 121.226 120.400 0.036 0.000 2.423 229 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 229 D C 1.086 177.377 176.300 -0.015 0.000 1.142 229 D CA 0.024 54.059 54.000 0.058 0.000 0.884 229 D CB 1.164 42.064 40.800 0.166 0.000 1.199 229 D HN -0.003 nan 8.370 nan 0.000 0.438 230 I N 2.781 123.280 120.570 -0.118 0.000 2.406 230 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 230 I C 0.649 176.559 176.117 -0.345 0.000 1.122 230 I CA 0.443 61.562 61.300 -0.302 0.000 1.431 230 I CB -0.105 37.594 38.000 -0.500 0.000 1.087 230 I HN 0.289 nan 8.210 nan 0.000 0.424 231 F N 1.985 121.957 119.950 0.036 0.000 2.471 231 F HA 0.294 4.821 4.527 -0.000 0.000 0.365 231 F C 0.920 176.776 175.800 0.093 0.000 1.095 231 F CA -0.166 57.864 58.000 0.049 0.000 1.174 231 F CB 0.075 39.104 39.000 0.048 0.000 1.105 231 F HN -0.164 nan 8.300 nan 0.000 0.535 232 R N 0.737 121.342 120.500 0.175 0.000 2.720 232 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 232 R C -0.155 176.212 176.300 0.111 0.000 0.991 232 R CA -0.947 55.199 56.100 0.077 0.000 1.010 232 R CB 1.774 32.043 30.300 -0.053 0.000 1.141 232 R HN 0.562 nan 8.270 nan 0.000 0.494 233 T N 1.185 115.781 114.554 0.070 0.000 2.771 233 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 233 T C 0.165 174.820 174.700 -0.075 0.000 0.982 233 T CA -0.830 61.308 62.100 0.064 0.000 0.978 233 T CB 0.482 69.462 68.868 0.187 0.000 0.930 233 T HN 0.245 nan 8.240 nan 0.000 0.447 234 I N 5.168 125.696 120.570 -0.071 0.000 2.474 234 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 234 I C 0.396 176.395 176.117 -0.196 0.000 1.048 234 I CA -0.732 60.491 61.300 -0.128 0.000 1.383 234 I CB 0.746 38.694 38.000 -0.086 0.000 1.412 234 I HN 0.669 nan 8.210 nan 0.000 0.531 235 L N 7.105 128.133 121.223 -0.325 0.000 2.325 235 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 235 L C -2.073 174.523 176.870 -0.456 0.000 1.054 235 L CA -1.827 52.660 54.840 -0.589 0.000 0.804 235 L CB 0.952 42.360 42.059 -1.085 0.000 1.200 235 L HN 0.322 nan 8.230 nan 0.000 0.436 236 P HA -0.108 nan 4.420 nan 0.000 0.259 236 P C 0.461 177.766 177.300 0.009 0.000 1.163 236 P CA 0.314 63.373 63.100 -0.069 0.000 0.760 236 P CB 0.447 32.200 31.700 0.089 0.000 0.762 237 M N 2.687 122.291 119.600 0.007 0.000 2.123 237 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 237 M C 0.284 176.619 176.300 0.059 0.000 1.069 237 M CA 1.990 57.302 55.300 0.019 0.000 1.133 237 M CB -0.251 32.346 32.600 -0.006 0.000 1.356 237 M HN 0.267 nan 8.290 nan 0.000 0.415 238 D N 1.450 121.886 120.400 0.060 0.000 2.755 238 D HA 0.198 4.838 4.640 -0.000 0.000 0.257 238 D C -0.252 176.090 176.300 0.068 0.000 1.291 238 D CA 0.098 54.131 54.000 0.055 0.000 0.836 238 D CB 0.446 41.266 40.800 0.032 0.000 1.059 238 D HN 0.541 nan 8.370 nan 0.000 0.486 239 Q N -1.166 118.702 119.800 0.114 0.000 2.630 239 Q HA 0.360 4.700 4.340 -0.000 0.000 0.295 239 Q C -0.842 175.242 176.000 0.140 0.000 0.944 239 Q CA -0.970 54.895 55.803 0.104 0.000 0.766 239 Q CB 1.487 30.282 28.738 0.096 0.000 1.471 239 Q HN -0.275 nan 8.270 nan 0.000 0.416 240 E N 0.962 121.195 120.200 0.055 0.000 2.390 240 E HA 0.440 4.790 4.350 -0.000 0.000 0.261 240 E C -0.578 176.061 176.600 0.065 0.000 1.076 240 E CA 0.202 56.569 56.400 -0.054 0.000 0.905 240 E CB 0.481 30.141 29.700 -0.067 0.000 0.984 240 E HN 0.499 nan 8.360 nan 0.000 0.427 241 F N -2.388 117.591 119.950 0.048 0.000 2.711 241 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 241 F C -0.776 175.066 175.800 0.070 0.000 1.141 241 F CA -1.202 56.832 58.000 0.056 0.000 0.941 241 F CB 1.146 40.182 39.000 0.061 0.000 1.349 241 F HN 0.205 nan 8.300 nan 0.000 0.464 242 T N -0.700 114.112 114.554 0.431 0.000 2.881 242 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 242 T C -1.850 173.080 174.700 0.383 0.000 1.000 242 T CA -0.494 61.797 62.100 0.318 0.000 0.978 242 T CB 1.391 70.344 68.868 0.140 0.000 0.997 242 T HN 0.952 nan 8.240 nan 0.000 0.443 243 Y N 2.866 123.328 120.300 0.271 0.000 2.330 243 Y HA 0.636 5.186 4.550 0.000 0.000 0.336 243 Y C -0.182 175.790 175.900 0.120 0.000 1.036 243 Y CA -1.581 56.624 58.100 0.175 0.000 1.125 243 Y CB 1.282 39.853 38.460 0.185 0.000 1.194 243 Y HN 0.717 nan 8.280 nan 0.000 0.469 244 R N 5.144 125.242 120.500 -0.671 0.000 2.295 244 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 244 R C -1.053 174.676 176.300 -0.951 0.000 0.968 244 R CA -1.100 54.647 56.100 -0.589 0.000 0.837 244 R CB 1.556 31.701 30.300 -0.259 0.000 1.133 244 R HN 0.571 nan 8.270 nan 0.000 0.450 245 V N 4.519 124.024 119.914 -0.682 0.000 2.539 245 V HA -0.119 4.001 4.120 -0.000 0.000 0.294 245 V C 0.997 176.988 176.094 -0.173 0.000 0.994 245 V CA 0.650 62.747 62.300 -0.339 0.000 1.169 245 V CB -0.424 31.355 31.823 -0.073 0.000 0.898 245 V HN 0.627 nan 8.190 nan 0.000 0.471 246 K N 4.518 124.885 120.400 -0.056 0.000 2.489 246 K HA -0.028 4.292 4.320 -0.000 0.000 0.278 246 K C 0.519 177.078 176.600 -0.070 0.000 1.000 246 K CA -0.237 56.001 56.287 -0.081 0.000 1.012 246 K CB 0.220 32.600 32.500 -0.200 0.000 0.903 246 K HN 0.728 nan 8.250 nan 0.000 0.485 247 N N 2.790 121.449 118.700 -0.069 0.000 2.492 247 N HA 0.077 4.817 4.740 -0.000 0.000 0.260 247 N C -0.978 174.507 175.510 -0.042 0.000 1.215 247 N CA 0.143 53.167 53.050 -0.044 0.000 0.923 247 N CB 0.508 38.971 38.487 -0.039 0.000 1.092 247 N HN 0.699 nan 8.380 nan 0.000 0.448 248 R N 0.640 121.132 120.500 -0.014 0.000 2.741 248 R HA 0.349 4.689 4.340 -0.000 0.000 0.274 248 R C -1.232 175.082 176.300 0.023 0.000 1.029 248 R CA -0.907 55.194 56.100 0.001 0.000 0.880 248 R CB 0.576 30.881 30.300 0.008 0.000 1.264 248 R HN 0.282 nan 8.270 nan 0.000 0.465 249 E N 1.633 121.857 120.200 0.040 0.000 2.354 249 E HA 0.025 4.375 4.350 -0.000 0.000 0.269 249 E C -0.505 176.141 176.600 0.077 0.000 1.036 249 E CA -0.486 55.950 56.400 0.060 0.000 0.876 249 E CB 1.095 30.844 29.700 0.082 0.000 1.009 249 E HN 0.436 nan 8.360 nan 0.000 0.416 250 Q N 1.411 121.260 119.800 0.082 0.000 2.286 250 Q HA 0.136 4.476 4.340 -0.000 0.000 0.290 250 Q C -0.962 175.129 176.000 0.152 0.000 1.049 250 Q CA 0.080 55.940 55.803 0.094 0.000 0.923 250 Q CB 0.588 29.374 28.738 0.080 0.000 1.183 250 Q HN 0.535 nan 8.270 nan 0.000 0.383 251 A N 4.654 127.546 122.820 0.120 0.000 2.371 251 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 251 A C -1.104 176.587 177.584 0.178 0.000 1.089 251 A CA -0.024 52.075 52.037 0.104 0.000 0.794 251 A CB 0.091 19.113 19.000 0.038 0.000 1.029 251 A HN 0.886 nan 8.150 nan 0.000 0.488 252 Y N -0.549 119.761 120.300 0.017 0.000 2.656 252 Y HA 0.761 5.311 4.550 0.000 0.000 0.334 252 Y C -0.631 175.277 175.900 0.012 0.000 1.179 252 Y CA -1.329 56.779 58.100 0.013 0.000 1.050 252 Y CB 1.051 39.518 38.460 0.012 0.000 1.308 252 Y HN 0.929 nan 8.280 nan 0.000 0.456 253 R N 1.864 122.388 120.500 0.040 0.000 2.867 253 R HA 0.783 5.122 4.340 -0.000 0.000 0.268 253 R C -1.724 174.662 176.300 0.144 0.000 1.014 253 R CA -0.987 55.090 56.100 -0.039 0.000 0.946 253 R CB 2.254 32.535 30.300 -0.030 0.000 1.208 253 R HN 0.792 nan 8.270 nan 0.000 0.477 254 I N 1.980 122.608 120.570 0.097 0.000 2.342 254 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 254 I C 0.014 176.171 176.117 0.067 0.000 1.010 254 I CA -0.783 60.588 61.300 0.118 0.000 1.308 254 I CB 1.239 39.299 38.000 0.100 0.000 1.400 254 I HN 0.677 nan 8.210 nan 0.000 0.488 255 N N 5.574 124.311 118.700 0.063 0.000 2.447 255 N HA -0.038 4.702 4.740 -0.000 0.000 0.263 255 N C 0.884 176.412 175.510 0.030 0.000 1.226 255 N CA 0.271 53.345 53.050 0.040 0.000 0.906 255 N CB 0.700 39.208 38.487 0.035 0.000 1.060 255 N HN 0.419 nan 8.380 nan 0.000 0.468 256 K N 2.253 122.667 120.400 0.022 0.000 2.211 256 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 256 K C 1.112 177.721 176.600 0.015 0.000 1.047 256 K CA 1.223 57.520 56.287 0.017 0.000 0.935 256 K CB 0.138 32.645 32.500 0.012 0.000 0.728 256 K HN 0.555 nan 8.250 nan 0.000 0.452 257 K N 0.055 120.464 120.400 0.015 0.000 2.102 257 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 257 K C 2.417 179.025 176.600 0.013 0.000 1.027 257 K CA 1.081 57.375 56.287 0.013 0.000 0.958 257 K CB 0.034 32.541 32.500 0.011 0.000 0.819 257 K HN 0.087 nan 8.250 nan 0.000 0.453 258 S N -0.164 115.545 115.700 0.015 0.000 2.399 258 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 258 S C 1.517 176.127 174.600 0.016 0.000 1.022 258 S CA 1.202 59.410 58.200 0.014 0.000 0.983 258 S CB -0.384 62.824 63.200 0.014 0.000 0.803 258 S HN 0.557 nan 8.310 nan 0.000 0.480 259 G N 0.677 109.490 108.800 0.023 0.000 2.136 259 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 259 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 259 G C -0.103 174.815 174.900 0.031 0.000 0.989 259 G CA 0.413 45.530 45.100 0.028 0.000 0.682 259 G HN 0.563 nan 8.290 nan 0.000 0.522 260 L N -0.023 121.218 121.223 0.029 0.000 2.352 260 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 260 L C 0.108 177.006 176.870 0.045 0.000 1.034 260 L CA -1.324 53.529 54.840 0.023 0.000 0.806 260 L CB 0.887 42.953 42.059 0.012 0.000 1.244 260 L HN -0.009 nan 8.230 nan 0.000 0.447 261 N N 1.452 120.166 118.700 0.024 0.000 2.499 261 N HA 0.246 4.986 4.740 -0.000 0.000 0.281 261 N C -0.941 174.609 175.510 0.066 0.000 1.098 261 N CA -0.321 52.766 53.050 0.061 0.000 0.979 261 N CB 1.128 39.532 38.487 -0.138 0.000 1.121 261 N HN 0.513 nan 8.380 nan 0.000 0.466 262 E N 0.915 121.196 120.200 0.135 0.000 2.191 262 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 262 E C -0.714 175.971 176.600 0.142 0.000 0.881 262 E CA -0.625 55.834 56.400 0.098 0.000 0.757 262 E CB 1.843 31.588 29.700 0.074 0.000 1.147 262 E HN 0.404 nan 8.360 nan 0.000 0.414 263 E N 2.981 123.247 120.200 0.109 0.000 2.398 263 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 263 E C 0.150 176.803 176.600 0.089 0.000 1.046 263 E CA 0.080 56.555 56.400 0.124 0.000 0.908 263 E CB 0.754 30.503 29.700 0.081 0.000 0.963 263 E HN 0.432 nan 8.360 nan 0.000 0.431 264 I N -1.548 119.073 120.570 0.085 0.000 3.174 264 I HA 0.381 4.551 4.170 -0.000 0.000 0.313 264 I C -0.480 175.667 176.117 0.049 0.000 1.155 264 I CA -1.263 60.069 61.300 0.053 0.000 0.977 264 I CB 1.719 39.740 38.000 0.036 0.000 1.248 264 I HN 0.240 nan 8.210 nan 0.000 0.453 265 N N 2.373 121.096 118.700 0.039 0.000 2.492 265 N HA 0.133 4.873 4.740 -0.000 0.000 0.262 265 N C -0.678 174.857 175.510 0.042 0.000 1.202 265 N CA -0.258 52.816 53.050 0.040 0.000 0.926 265 N CB 0.298 38.806 38.487 0.035 0.000 1.078 265 N HN 0.519 nan 8.380 nan 0.000 0.454 266 N N 0.772 119.502 118.700 0.050 0.000 2.483 266 N HA 0.232 4.972 4.740 -0.000 0.000 0.269 266 N C -0.270 175.278 175.510 0.063 0.000 1.209 266 N CA 0.274 53.359 53.050 0.057 0.000 0.969 266 N CB 1.362 39.888 38.487 0.066 0.000 1.173 266 N HN 0.557 nan 8.380 nan 0.000 0.475 267 T N -2.112 112.485 114.554 0.071 0.000 2.894 267 T HA 0.396 4.746 4.350 -0.000 0.000 0.309 267 T C -1.443 173.315 174.700 0.096 0.000 1.208 267 T CA -0.962 61.181 62.100 0.073 0.000 1.016 267 T CB 2.273 71.168 68.868 0.044 0.000 1.192 267 T HN 0.137 nan 8.240 nan 0.000 0.491 268 D N 0.950 121.409 120.400 0.098 0.000 2.649 268 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 268 D C -1.332 174.976 176.300 0.013 0.000 1.112 268 D CA -0.458 53.592 54.000 0.084 0.000 0.850 268 D CB 2.102 43.011 40.800 0.182 0.000 1.399 268 D HN 0.572 nan 8.370 nan 0.000 0.503 269 L N 3.818 124.998 121.223 -0.071 0.000 2.294 269 L HA 0.521 4.861 4.340 -0.000 0.000 0.283 269 L C -1.165 175.624 176.870 -0.134 0.000 1.015 269 L CA -0.343 54.450 54.840 -0.078 0.000 0.831 269 L CB 0.760 42.763 42.059 -0.093 0.000 1.217 269 L HN 0.355 nan 8.230 nan 0.000 0.420 270 I N 4.582 125.109 120.570 -0.071 0.000 2.315 270 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 270 I C -0.023 176.002 176.117 -0.154 0.000 1.006 270 I CA -0.257 60.998 61.300 -0.076 0.000 1.265 270 I CB 1.323 39.393 38.000 0.116 0.000 1.387 270 I HN 0.762 nan 8.210 nan 0.000 0.475 271 S N 5.791 121.369 115.700 -0.204 0.000 2.519 271 S HA 0.588 5.058 4.470 -0.000 0.000 0.309 271 S C -0.741 173.716 174.600 -0.238 0.000 1.100 271 S CA -0.820 57.213 58.200 -0.278 0.000 1.059 271 S CB 1.822 64.883 63.200 -0.232 0.000 1.008 271 S HN 0.585 nan 8.310 nan 0.000 0.478 272 E N 1.606 121.636 120.200 -0.283 0.000 2.320 272 E HA 0.535 4.885 4.350 -0.000 0.000 0.264 272 E C -1.140 175.307 176.600 -0.255 0.000 0.923 272 E CA -1.064 55.206 56.400 -0.216 0.000 0.796 272 E CB 2.247 31.925 29.700 -0.037 0.000 1.262 272 E HN 0.682 nan 8.360 nan 0.000 0.428 273 K N 1.688 121.897 120.400 -0.319 0.000 2.468 273 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 273 K C -1.991 174.396 176.600 -0.356 0.000 0.932 273 K CA -0.511 55.608 56.287 -0.281 0.000 0.794 273 K CB 1.156 33.487 32.500 -0.281 0.000 1.241 273 K HN 0.450 nan 8.250 nan 0.000 0.428 274 Y N 1.448 121.654 120.300 -0.158 0.000 2.524 274 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 274 Y C -0.909 174.945 175.900 -0.077 0.000 1.005 274 Y CA -0.730 57.352 58.100 -0.030 0.000 1.025 274 Y CB 1.590 40.182 38.460 0.221 0.000 1.275 274 Y HN 0.430 nan 8.280 nan 0.000 0.460 275 Y N 1.649 122.140 120.300 0.319 0.000 2.310 275 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 275 Y C 0.198 176.270 175.900 0.285 0.000 1.151 275 Y CA -0.729 57.516 58.100 0.241 0.000 1.195 275 Y CB 1.378 39.989 38.460 0.252 0.000 1.210 275 Y HN 0.376 nan 8.280 nan 0.000 0.483 276 V N 1.840 121.937 119.914 0.305 0.000 3.040 276 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 276 V C -1.525 174.691 176.094 0.204 0.000 1.115 276 V CA -1.046 61.387 62.300 0.223 0.000 0.998 276 V CB 2.257 34.106 31.823 0.044 0.000 1.042 276 V HN 0.502 nan 8.190 nan 0.000 0.433 277 L N 2.018 123.364 121.223 0.205 0.000 2.386 277 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 277 L C -0.075 176.731 176.870 -0.107 0.000 0.993 277 L CA -0.607 54.260 54.840 0.045 0.000 0.819 277 L CB 1.755 43.761 42.059 -0.088 0.000 1.294 277 L HN 0.974 nan 8.230 nan 0.000 0.414 278 K N 2.817 122.943 120.400 -0.456 0.000 2.412 278 K HA 0.083 4.403 4.320 -0.000 0.000 0.281 278 K C 0.112 176.506 176.600 -0.343 0.000 1.027 278 K CA -0.194 55.600 56.287 -0.822 0.000 0.989 278 K CB 0.522 32.602 32.500 -0.699 0.000 0.935 278 K HN 0.353 nan 8.250 nan 0.000 0.475 279 K N 2.176 122.425 120.400 -0.251 0.000 2.504 279 K HA 0.004 4.324 4.320 -0.000 0.000 0.278 279 K C -0.045 176.488 176.600 -0.112 0.000 1.025 279 K CA 0.831 57.042 56.287 -0.126 0.000 1.093 279 K CB 0.370 32.822 32.500 -0.081 0.000 0.873 279 K HN 0.850 nan 8.250 nan 0.000 0.483 280 G N 2.969 111.722 108.800 -0.079 0.000 2.750 280 G HA2 0.098 4.058 3.960 -0.000 0.000 0.298 280 G HA3 0.098 4.058 3.960 -0.000 0.000 0.298 280 G C -0.563 174.313 174.900 -0.039 0.000 1.412 280 G CA -0.790 44.271 45.100 -0.066 0.000 1.078 280 G HN 0.511 nan 8.290 nan 0.000 0.573 281 E N 1.243 121.427 120.200 -0.026 0.000 2.570 281 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 281 E C -0.507 176.091 176.600 -0.002 0.000 1.390 281 E CA 0.214 56.608 56.400 -0.009 0.000 1.115 281 E CB 0.841 30.538 29.700 -0.006 0.000 0.970 281 E HN 0.396 nan 8.360 nan 0.000 0.545 282 K N 0.072 120.477 120.400 0.009 0.000 2.507 282 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 282 K C -2.285 174.326 176.600 0.019 0.000 0.943 282 K CA -1.190 55.106 56.287 0.015 0.000 0.794 282 K CB 1.838 34.354 32.500 0.027 0.000 1.188 282 K HN 0.370 nan 8.250 nan 0.000 0.428 283 P HA -0.094 nan 4.420 nan 0.000 0.535 283 P C -0.104 177.212 177.300 0.028 0.000 0.616 283 P CA 0.273 63.386 63.100 0.021 0.000 2.509 283 P CB -0.754 30.959 31.700 0.022 0.000 1.141 284 Y N 0.576 120.890 120.300 0.023 0.000 2.403 284 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 284 Y C 2.134 178.057 175.900 0.038 0.000 1.143 284 Y CA 2.469 60.589 58.100 0.034 0.000 1.257 284 Y CB -1.081 37.381 38.460 0.003 0.000 0.984 284 Y HN 0.299 nan 8.280 nan 0.000 0.550 285 D N 0.649 121.054 120.400 0.008 0.000 2.103 285 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 285 D C 0.313 176.633 176.300 0.033 0.000 0.997 285 D CA 1.962 55.961 54.000 -0.002 0.000 0.833 285 D CB -1.482 39.300 40.800 -0.031 0.000 0.961 285 D HN 0.335 nan 8.370 nan 0.000 0.447 286 P HA -0.283 nan 4.420 nan 0.000 0.228 286 P C 1.501 178.820 177.300 0.031 0.000 1.153 286 P CA 1.376 64.486 63.100 0.017 0.000 0.897 286 P CB -0.538 31.167 31.700 0.010 0.000 0.782 287 F N -0.036 119.897 119.950 -0.027 0.000 2.451 287 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 287 F C 1.103 176.887 175.800 -0.026 0.000 1.101 287 F CA 0.652 58.638 58.000 -0.024 0.000 1.436 287 F CB -0.038 38.947 39.000 -0.024 0.000 1.074 287 F HN -0.122 nan 8.300 nan 0.000 0.553 288 D N 0.000 120.497 120.400 0.162 0.000 6.856 288 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 288 D CA 0.000 54.057 54.000 0.094 0.000 0.868 288 D CB 0.000 40.829 40.800 0.048 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683