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_D DATA FIRST_RESID 166 DATA SEQUENCE NKLLRTITAD KMIPAFLITP ISSQIAGKVI AQVESDIFAH MGKAVLIPKG DATA SEQUENCE SKVIGYYSNN NKMGEYRLDI VWSRIITPHG INIMLTNXXX XXXXGYNGLV DATA SEQUENCE GELIERNFQR YGVPLLLSTL TNGLLIGITX XXXXXXXXXX XXXXFGDYLL 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 0.000 175.536 175.510 0.043 0.000 1.280 166 N CA 0.000 53.060 53.050 0.017 0.000 0.885 166 N CB 0.000 38.510 38.487 0.037 0.000 1.341 167 K N -0.161 120.235 120.400 -0.007 0.000 2.063 167 K HA 0.705 5.024 4.320 -0.003 0.000 0.204 167 K C 2.673 179.357 176.600 0.140 0.000 1.039 167 K CA 1.547 57.814 56.287 -0.034 0.000 0.957 167 K CB -1.540 30.816 32.500 -0.241 0.000 0.764 167 K HN 1.471 nan 8.250 nan 0.000 0.447 168 L N 0.949 122.230 121.223 0.096 0.000 2.556 168 L HA 0.227 4.565 4.340 -0.003 0.000 0.230 168 L C 2.578 179.554 176.870 0.178 0.000 1.163 168 L CA 1.903 56.829 54.840 0.143 0.000 0.819 168 L CB -1.624 40.510 42.059 0.125 0.000 0.939 168 L HN 0.455 nan 8.230 nan 0.000 0.452 169 L N -1.678 119.642 121.223 0.161 0.000 2.291 169 L HA 0.009 4.348 4.340 -0.003 0.000 0.214 169 L C 2.078 179.023 176.870 0.124 0.000 1.120 169 L CA 0.818 55.735 54.840 0.129 0.000 0.799 169 L CB -0.006 42.118 42.059 0.108 0.000 0.925 169 L HN 0.487 nan 8.230 nan 0.000 0.446 170 R N -0.941 119.673 120.500 0.190 0.000 2.772 170 R HA 0.263 4.601 4.340 -0.003 0.000 0.358 170 R C -0.858 175.515 176.300 0.122 0.000 1.143 170 R CA -0.056 56.093 56.100 0.082 0.000 1.153 170 R CB 0.892 31.192 30.300 0.000 0.000 1.329 170 R HN -0.023 nan 8.270 nan 0.000 0.615 171 T N 0.778 115.426 114.554 0.158 0.000 2.876 171 T HA 0.491 4.839 4.350 -0.003 0.000 0.289 171 T C -0.055 174.699 174.700 0.089 0.000 1.014 171 T CA -0.461 61.754 62.100 0.192 0.000 0.986 171 T CB 2.170 71.168 68.868 0.217 0.000 1.021 171 T HN 0.086 nan 8.240 nan 0.000 0.458 172 I N 2.642 123.261 120.570 0.083 0.000 2.321 172 I HA 0.237 4.405 4.170 -0.003 0.000 0.291 172 I C 0.693 176.852 176.117 0.070 0.000 0.998 172 I CA -0.635 60.694 61.300 0.049 0.000 1.227 172 I CB 1.359 39.373 38.000 0.024 0.000 1.368 172 I HN 0.547 nan 8.210 nan 0.000 0.466 173 T N 5.611 120.201 114.554 0.060 0.000 2.916 173 T HA 0.196 4.545 4.350 -0.003 0.000 0.303 173 T C 0.633 175.353 174.700 0.034 0.000 1.025 173 T CA -0.471 61.636 62.100 0.012 0.000 1.142 173 T CB 0.750 69.620 68.868 0.003 0.000 0.947 173 T HN 0.722 nan 8.240 nan 0.000 0.544 174 A N 3.404 126.240 122.820 0.026 0.000 2.603 174 A HA 0.131 4.450 4.320 -0.003 0.000 0.235 174 A C 0.993 178.596 177.584 0.033 0.000 1.035 174 A CA -0.066 51.996 52.037 0.041 0.000 0.755 174 A CB -0.314 18.706 19.000 0.034 0.000 0.954 174 A HN 1.003 nan 8.150 nan 0.000 0.511 175 D N -0.559 119.866 120.400 0.041 0.000 2.945 175 D HA -0.130 4.508 4.640 -0.003 0.000 0.225 175 D C 0.110 176.413 176.300 0.005 0.000 1.158 175 D CA 1.361 55.374 54.000 0.022 0.000 0.805 175 D CB -0.784 40.022 40.800 0.010 0.000 1.098 175 D HN 0.642 nan 8.370 nan 0.000 0.426 176 K N 0.291 120.704 120.400 0.022 0.000 2.414 176 K HA 0.131 4.449 4.320 -0.003 0.000 0.272 176 K C 0.721 177.320 176.600 -0.002 0.000 0.993 176 K CA 0.143 56.438 56.287 0.014 0.000 0.964 176 K CB 0.487 33.006 32.500 0.032 0.000 0.925 176 K HN 0.082 nan 8.250 nan 0.000 0.487 177 M N 5.720 125.299 119.600 -0.034 0.000 2.055 177 M HA 0.285 4.763 4.480 -0.003 0.000 0.346 177 M C -0.106 176.266 176.300 0.121 0.000 1.074 177 M CA -0.458 54.820 55.300 -0.036 0.000 1.009 177 M CB 0.129 32.501 32.600 -0.380 0.000 1.423 177 M HN 0.282 nan 8.290 nan 0.000 0.410 178 I N 7.029 127.679 120.570 0.133 0.000 2.294 178 I HA 0.176 4.345 4.170 -0.003 0.000 0.295 178 I C -1.780 174.414 176.117 0.128 0.000 1.098 178 I CA -1.555 59.793 61.300 0.080 0.000 1.277 178 I CB 0.548 38.533 38.000 -0.025 0.000 1.434 178 I HN 0.249 nan 8.210 nan 0.000 0.498 179 P HA 0.301 nan 4.420 nan 0.000 0.276 179 P C -0.805 176.444 177.300 -0.085 0.000 1.235 179 P CA -0.073 63.037 63.100 0.017 0.000 0.772 179 P CB 1.573 33.311 31.700 0.064 0.000 0.871 180 A N 3.402 126.129 122.820 -0.155 0.000 2.594 180 A HA 0.812 5.131 4.320 -0.003 0.000 0.291 180 A C -1.260 176.271 177.584 -0.087 0.000 1.105 180 A CA -0.675 51.252 52.037 -0.182 0.000 0.694 180 A CB 1.150 19.964 19.000 -0.310 0.000 1.291 180 A HN 0.497 nan 8.150 nan 0.000 0.410 181 F N -0.383 119.498 119.950 -0.115 0.000 2.546 181 F HA 0.809 5.334 4.527 -0.003 0.000 0.320 181 F C -0.905 174.867 175.800 -0.047 0.000 1.076 181 F CA -1.294 56.656 58.000 -0.083 0.000 0.928 181 F CB 1.084 40.040 39.000 -0.073 0.000 1.189 181 F HN 0.404 nan 8.300 nan 0.000 0.465 182 L N 3.945 125.247 121.223 0.131 0.000 2.331 182 L HA 0.313 4.651 4.340 -0.003 0.000 0.278 182 L C 0.729 177.679 176.870 0.133 0.000 1.106 182 L CA -0.288 54.593 54.840 0.069 0.000 0.824 182 L CB 1.352 43.456 42.059 0.075 0.000 1.142 182 L HN 0.863 nan 8.230 nan 0.000 0.443 183 I N 0.771 121.370 120.570 0.049 0.000 2.852 183 I HA -0.004 4.164 4.170 -0.003 0.000 0.264 183 I C 0.676 176.833 176.117 0.068 0.000 1.179 183 I CA 0.752 62.105 61.300 0.088 0.000 1.480 183 I CB 0.255 38.275 38.000 0.032 0.000 1.111 183 I HN 0.579 nan 8.210 nan 0.000 0.441 184 T N 2.981 117.563 114.554 0.048 0.000 2.856 184 T HA 0.366 4.715 4.350 -0.003 0.000 0.283 184 T C -2.434 172.274 174.700 0.014 0.000 1.008 184 T CA -1.229 60.893 62.100 0.037 0.000 0.997 184 T CB 2.176 71.067 68.868 0.039 0.000 0.992 184 T HN -0.095 nan 8.240 nan 0.000 0.454 185 P HA 0.420 nan 4.420 nan 0.000 0.274 185 P C -0.895 176.333 177.300 -0.120 0.000 1.246 185 P CA -0.493 62.586 63.100 -0.035 0.000 0.795 185 P CB 0.886 32.581 31.700 -0.010 0.000 1.006 186 I N 0.950 121.385 120.570 -0.225 0.000 2.390 186 I HA 0.148 4.316 4.170 -0.003 0.000 0.283 186 I C 0.712 176.697 176.117 -0.220 0.000 1.016 186 I CA -0.515 60.475 61.300 -0.516 0.000 1.151 186 I CB 1.239 38.830 38.000 -0.682 0.000 1.293 186 I HN 0.296 nan 8.210 nan 0.000 0.458 187 S N 2.925 118.597 115.700 -0.047 0.000 2.586 187 S HA 0.196 4.665 4.470 -0.003 0.000 0.274 187 S C 1.047 175.727 174.600 0.133 0.000 1.281 187 S CA -0.379 57.858 58.200 0.062 0.000 1.035 187 S CB 1.723 64.978 63.200 0.093 0.000 0.962 187 S HN 0.703 nan 8.310 nan 0.000 0.512 188 S N 2.045 117.826 115.700 0.134 0.000 2.527 188 S HA -0.049 4.419 4.470 -0.003 0.000 0.222 188 S C 1.128 175.804 174.600 0.128 0.000 0.985 188 S CA 0.141 58.449 58.200 0.181 0.000 0.921 188 S CB -0.428 62.943 63.200 0.285 0.000 0.772 188 S HN 0.795 nan 8.310 nan 0.000 0.529 189 Q N 1.445 121.308 119.800 0.104 0.000 1.909 189 Q HA 0.379 4.718 4.340 -0.003 0.000 0.209 189 Q C 0.358 176.402 176.000 0.074 0.000 0.974 189 Q CA 0.251 56.099 55.803 0.075 0.000 0.851 189 Q CB -0.595 28.178 28.738 0.059 0.000 0.904 189 Q HN 0.456 nan 8.270 nan 0.000 0.445 190 I N 2.046 122.663 120.570 0.078 0.000 3.089 190 I HA -0.169 3.999 4.170 -0.003 0.000 0.321 190 I C -0.195 175.947 176.117 0.041 0.000 1.222 190 I CA -0.128 61.207 61.300 0.058 0.000 1.452 190 I CB 0.017 38.062 38.000 0.075 0.000 1.321 190 I HN 0.253 nan 8.210 nan 0.000 0.539 191 A N 5.598 128.367 122.820 -0.085 0.000 2.301 191 A HA 0.790 5.109 4.320 -0.003 0.000 0.298 191 A C 0.427 177.625 177.584 -0.643 0.000 1.185 191 A CA 0.393 52.237 52.037 -0.321 0.000 0.830 191 A CB 0.804 19.706 19.000 -0.164 0.000 1.112 191 A HN 0.922 nan 8.150 nan 0.000 0.508 192 G N 1.033 108.927 108.800 -1.511 0.000 2.793 192 G HA2 0.499 4.457 3.960 -0.003 0.000 0.248 192 G HA3 0.499 4.457 3.960 -0.003 0.000 0.248 192 G C -1.001 173.042 174.900 -1.430 0.000 1.198 192 G CA -0.475 43.666 45.100 -1.598 0.000 0.865 192 G HN 0.781 nan 8.290 nan 0.000 0.534 193 K N -0.548 119.366 120.400 -0.810 0.000 2.156 193 K HA 0.704 5.022 4.320 -0.003 0.000 0.254 193 K C -1.523 175.070 176.600 -0.012 0.000 0.950 193 K CA -0.647 55.430 56.287 -0.351 0.000 0.849 193 K CB 2.204 34.587 32.500 -0.195 0.000 1.100 193 K HN 0.465 nan 8.250 nan 0.000 0.434 194 V N 5.685 125.566 119.914 -0.055 0.000 2.789 194 V HA 0.557 4.675 4.120 -0.003 0.000 0.311 194 V C -1.329 174.793 176.094 0.046 0.000 1.073 194 V CA -0.764 61.547 62.300 0.019 0.000 0.921 194 V CB 1.657 33.468 31.823 -0.020 0.000 1.009 194 V HN 0.736 nan 8.190 nan 0.000 0.426 195 I N 5.928 126.544 120.570 0.077 0.000 2.436 195 I HA 0.805 4.974 4.170 -0.003 0.000 0.289 195 I C 0.159 176.303 176.117 0.045 0.000 1.010 195 I CA -0.445 60.900 61.300 0.076 0.000 1.098 195 I CB 1.825 39.835 38.000 0.016 0.000 1.266 195 I HN 0.760 nan 8.210 nan 0.000 0.434 196 A N 5.542 128.358 122.820 -0.006 0.000 2.350 196 A HA 0.746 5.065 4.320 -0.003 0.000 0.318 196 A C -0.994 176.363 177.584 -0.377 0.000 1.132 196 A CA -0.574 51.332 52.037 -0.218 0.000 0.811 196 A CB 1.929 20.756 19.000 -0.289 0.000 1.313 196 A HN 0.700 nan 8.150 nan 0.000 0.454 197 Q N 0.965 120.369 119.800 -0.660 0.000 2.321 197 Q HA 0.543 4.882 4.340 -0.003 0.000 0.270 197 Q C -1.457 174.215 176.000 -0.546 0.000 1.032 197 Q CA -0.608 54.805 55.803 -0.650 0.000 0.784 197 Q CB 1.819 30.038 28.738 -0.864 0.000 1.264 197 Q HN 0.597 nan 8.270 nan 0.000 0.448 198 V N 4.087 123.815 119.914 -0.310 0.000 2.655 198 V HA -0.024 4.094 4.120 -0.003 0.000 0.300 198 V C 0.843 176.876 176.094 -0.101 0.000 1.044 198 V CA 0.603 62.783 62.300 -0.200 0.000 1.095 198 V CB 1.098 32.821 31.823 -0.167 0.000 0.952 198 V HN 0.925 nan 8.190 nan 0.000 0.485 199 E N 1.833 122.013 120.200 -0.033 0.000 2.447 199 E HA 0.105 4.453 4.350 -0.003 0.000 0.195 199 E C 0.348 176.962 176.600 0.023 0.000 1.028 199 E CA 0.478 56.910 56.400 0.054 0.000 0.876 199 E CB 0.582 30.338 29.700 0.094 0.000 0.885 199 E HN 0.854 nan 8.360 nan 0.000 0.500 200 S N -0.012 115.679 115.700 -0.016 0.000 2.567 200 S HA 0.215 4.684 4.470 -0.003 0.000 0.270 200 S C -1.205 173.339 174.600 -0.094 0.000 1.152 200 S CA -1.200 56.983 58.200 -0.028 0.000 0.835 200 S CB 1.574 64.783 63.200 0.015 0.000 1.115 200 S HN -0.178 nan 8.310 nan 0.000 0.459 201 D N 1.315 121.627 120.400 -0.146 0.000 2.488 201 D HA 0.230 4.868 4.640 -0.003 0.000 0.238 201 D C -0.203 175.879 176.300 -0.363 0.000 1.138 201 D CA 0.403 54.202 54.000 -0.336 0.000 0.873 201 D CB 0.272 40.756 40.800 -0.526 0.000 1.183 201 D HN 0.446 nan 8.370 nan 0.000 0.458 202 I N 3.446 123.773 120.570 -0.405 0.000 2.328 202 I HA 0.221 4.389 4.170 -0.003 0.000 0.287 202 I C 0.105 175.992 176.117 -0.383 0.000 1.012 202 I CA -0.590 60.537 61.300 -0.289 0.000 1.195 202 I CB -0.226 37.648 38.000 -0.208 0.000 1.350 202 I HN 0.068 nan 8.210 nan 0.000 0.464 203 F N 3.732 123.615 119.950 -0.111 0.000 2.375 203 F HA 0.565 5.091 4.527 -0.001 0.000 0.333 203 F C 1.131 176.863 175.800 -0.114 0.000 1.104 203 F CA -0.386 57.547 58.000 -0.112 0.000 1.149 203 F CB 1.028 39.979 39.000 -0.083 0.000 1.190 203 F HN 0.530 nan 8.300 nan 0.000 0.533 204 A N 1.402 124.270 122.820 0.081 0.000 2.445 204 A HA 0.073 4.391 4.320 -0.003 0.000 0.242 204 A C 1.282 178.924 177.584 0.097 0.000 1.075 204 A CA -0.159 51.902 52.037 0.040 0.000 0.777 204 A CB -0.233 18.778 19.000 0.018 0.000 1.013 204 A HN 1.011 nan 8.150 nan 0.000 0.493 205 H N 1.451 120.536 119.070 0.025 0.000 2.431 205 H HA -0.101 4.454 4.556 -0.003 0.000 0.297 205 H C 0.613 175.950 175.328 0.016 0.000 1.115 205 H CA 2.370 58.432 56.048 0.024 0.000 1.277 205 H CB 0.014 29.792 29.762 0.027 0.000 1.372 205 H HN 0.584 nan 8.280 nan 0.000 0.516 206 M N -0.383 119.217 119.600 0.000 0.000 2.457 206 M HA 0.414 4.892 4.480 -0.003 0.000 0.300 206 M C -0.011 176.285 176.300 -0.007 0.000 1.141 206 M CA 0.286 55.556 55.300 -0.050 0.000 0.901 206 M CB 2.020 34.643 32.600 0.039 0.000 1.687 206 M HN 0.545 nan 8.290 nan 0.000 0.449 207 G N 3.545 112.323 108.800 -0.036 0.000 2.632 207 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.224 207 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.224 207 G C -0.558 174.330 174.900 -0.019 0.000 1.341 207 G CA -0.008 45.082 45.100 -0.018 0.000 0.880 207 G HN 0.818 nan 8.290 nan 0.000 0.566 208 K N 0.324 120.738 120.400 0.023 0.000 2.506 208 K HA 0.583 4.902 4.320 -0.003 0.000 0.204 208 K C 0.810 177.542 176.600 0.219 0.000 1.045 208 K CA 0.437 56.765 56.287 0.068 0.000 1.074 208 K CB 1.070 33.574 32.500 0.006 0.000 0.842 208 K HN 0.973 nan 8.250 nan 0.000 0.514 209 A N 1.247 124.153 122.820 0.142 0.000 2.492 209 A HA 0.182 4.500 4.320 -0.003 0.000 0.254 209 A C 0.214 177.814 177.584 0.027 0.000 1.091 209 A CA -0.144 51.932 52.037 0.065 0.000 0.768 209 A CB 0.223 19.224 19.000 0.002 0.000 1.028 209 A HN 0.053 nan 8.150 nan 0.000 0.498 210 V N 5.871 125.709 119.914 -0.126 0.000 2.356 210 V HA 0.041 4.159 4.120 -0.003 0.000 0.258 210 V C 1.236 177.133 176.094 -0.327 0.000 1.065 210 V CA 0.186 62.248 62.300 -0.397 0.000 0.935 210 V CB 0.134 31.678 31.823 -0.465 0.000 1.061 210 V HN 0.908 nan 8.190 nan 0.000 0.484 211 L N 4.973 125.959 121.223 -0.396 0.000 2.095 211 L HA 0.222 4.561 4.340 -0.003 0.000 0.204 211 L C 0.607 177.201 176.870 -0.461 0.000 1.080 211 L CA 1.243 55.771 54.840 -0.519 0.000 0.759 211 L CB 0.094 41.623 42.059 -0.883 0.000 0.914 211 L HN 0.442 nan 8.230 nan 0.000 0.439 212 I N 0.771 121.097 120.570 -0.406 0.000 2.390 212 I HA 0.277 4.445 4.170 -0.003 0.000 0.283 212 I C -2.429 173.531 176.117 -0.261 0.000 1.016 212 I CA -2.052 59.091 61.300 -0.261 0.000 1.151 212 I CB 1.463 39.344 38.000 -0.197 0.000 1.293 212 I HN -0.234 nan 8.210 nan 0.000 0.458 213 P HA 0.046 nan 4.420 nan 0.000 0.271 213 P C -0.409 176.786 177.300 -0.175 0.000 1.216 213 P CA -0.524 62.441 63.100 -0.225 0.000 0.776 213 P CB 0.589 32.165 31.700 -0.207 0.000 0.881 214 K N 2.182 122.486 120.400 -0.161 0.000 2.550 214 K HA 0.077 4.395 4.320 -0.003 0.000 0.280 214 K C 1.138 177.688 176.600 -0.083 0.000 0.987 214 K CA 1.344 57.569 56.287 -0.104 0.000 1.048 214 K CB -0.771 31.685 32.500 -0.074 0.000 0.879 214 K HN 0.806 nan 8.250 nan 0.000 0.491 215 G N 2.170 110.930 108.800 -0.067 0.000 2.175 215 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.244 215 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.244 215 G C -0.125 174.729 174.900 -0.077 0.000 0.982 215 G CA 0.224 45.293 45.100 -0.051 0.000 0.641 215 G HN 0.659 nan 8.290 nan 0.000 0.527 216 S N 0.767 116.408 115.700 -0.099 0.000 2.560 216 S HA 0.469 4.937 4.470 -0.003 0.000 0.284 216 S C 0.406 174.933 174.600 -0.122 0.000 1.327 216 S CA 0.142 58.285 58.200 -0.094 0.000 1.055 216 S CB 1.274 64.418 63.200 -0.095 0.000 0.868 216 S HN 0.369 nan 8.310 nan 0.000 0.506 217 K N 1.903 122.248 120.400 -0.091 0.000 2.172 217 K HA 0.468 4.787 4.320 -0.003 0.000 0.276 217 K C -0.876 175.672 176.600 -0.087 0.000 1.013 217 K CA -0.428 55.797 56.287 -0.102 0.000 0.913 217 K CB 0.921 33.389 32.500 -0.054 0.000 1.055 217 K HN 0.363 nan 8.250 nan 0.000 0.461 218 V N 4.817 124.657 119.914 -0.125 0.000 2.398 218 V HA 0.468 4.586 4.120 -0.003 0.000 0.286 218 V C 0.133 176.286 176.094 0.098 0.000 1.026 218 V CA -0.839 61.414 62.300 -0.080 0.000 0.868 218 V CB 1.114 32.732 31.823 -0.341 0.000 0.982 218 V HN 0.563 nan 8.190 nan 0.000 0.443 219 I N 3.998 124.664 120.570 0.159 0.000 2.336 219 I HA 0.729 4.898 4.170 -0.003 0.000 0.292 219 I C 0.771 176.969 176.117 0.136 0.000 0.991 219 I CA 0.099 61.464 61.300 0.109 0.000 1.227 219 I CB 1.614 39.617 38.000 0.006 0.000 1.366 219 I HN 0.772 nan 8.210 nan 0.000 0.466 220 G N 4.890 113.644 108.800 -0.076 0.000 2.658 220 G HA2 0.703 4.662 3.960 -0.003 0.000 0.292 220 G HA3 0.703 4.662 3.960 -0.003 0.000 0.292 220 G C -1.894 172.569 174.900 -0.728 0.000 1.320 220 G CA -0.400 44.459 45.100 -0.401 0.000 0.933 220 G HN 0.353 nan 8.290 nan 0.000 0.476 221 Y N -0.209 119.975 120.300 -0.193 0.000 2.391 221 Y HA 0.544 5.093 4.550 -0.003 0.000 0.341 221 Y C -0.502 175.284 175.900 -0.190 0.000 0.965 221 Y CA -0.844 57.148 58.100 -0.180 0.000 1.067 221 Y CB 2.186 40.596 38.460 -0.084 0.000 1.199 221 Y HN 0.719 nan 8.280 nan 0.000 0.450 222 Y N -0.178 120.039 120.300 -0.140 0.000 2.536 222 Y HA 0.894 5.442 4.550 -0.003 0.000 0.347 222 Y C -0.696 175.135 175.900 -0.115 0.000 1.000 222 Y CA -1.404 56.595 58.100 -0.168 0.000 1.051 222 Y CB 1.931 40.264 38.460 -0.212 0.000 1.259 222 Y HN 0.479 nan 8.280 nan 0.000 0.468 223 S N 1.688 117.410 115.700 0.037 0.000 2.546 223 S HA 0.633 5.102 4.470 -0.003 0.000 0.274 223 S C -1.609 172.996 174.600 0.008 0.000 1.121 223 S CA -0.984 57.209 58.200 -0.011 0.000 0.887 223 S CB 1.563 64.729 63.200 -0.056 0.000 1.094 223 S HN 0.837 nan 8.310 nan 0.000 0.474 224 N N 1.163 119.856 118.700 -0.012 0.000 2.459 224 N HA 0.626 5.365 4.740 -0.003 0.000 0.288 224 N C -1.001 174.442 175.510 -0.112 0.000 1.186 224 N CA -0.735 52.246 53.050 -0.115 0.000 0.917 224 N CB 0.993 39.428 38.487 -0.085 0.000 1.219 224 N HN 0.639 nan 8.380 nan 0.000 0.525 225 N N 0.211 118.810 118.700 -0.168 0.000 2.405 225 N HA 0.478 5.217 4.740 -0.003 0.000 0.285 225 N C -1.955 173.508 175.510 -0.079 0.000 1.262 225 N CA -0.639 52.352 53.050 -0.098 0.000 0.773 225 N CB 1.282 39.721 38.487 -0.079 0.000 1.490 225 N HN 0.471 nan 8.380 nan 0.000 0.486 226 N N 1.250 119.937 118.700 -0.022 0.000 2.629 226 N HA 0.306 5.044 4.740 -0.003 0.000 0.277 226 N C -1.195 174.324 175.510 0.015 0.000 1.188 226 N CA -0.376 52.685 53.050 0.019 0.000 0.835 226 N CB 1.697 40.212 38.487 0.046 0.000 1.420 226 N HN 0.716 nan 8.380 nan 0.000 0.542 227 K N -1.098 119.312 120.400 0.016 0.000 2.872 227 K HA 0.283 4.601 4.320 -0.003 0.000 0.291 227 K C 0.111 176.718 176.600 0.012 0.000 1.000 227 K CA -0.841 55.451 56.287 0.009 0.000 0.750 227 K CB 0.628 33.125 32.500 -0.004 0.000 1.415 227 K HN 0.032 nan 8.250 nan 0.000 0.361 228 M N 1.425 121.029 119.600 0.006 0.000 2.700 228 M HA 0.073 4.551 4.480 -0.003 0.000 0.249 228 M C 0.133 176.438 176.300 0.009 0.000 1.082 228 M CA 1.312 56.616 55.300 0.008 0.000 1.077 228 M CB -1.002 31.600 32.600 0.004 0.000 1.477 228 M HN 0.781 nan 8.290 nan 0.000 0.529 229 G N -0.043 108.763 108.800 0.009 0.000 2.782 229 G HA2 0.371 4.329 3.960 -0.003 0.000 0.201 229 G HA3 0.371 4.329 3.960 -0.003 0.000 0.201 229 G C -0.475 174.444 174.900 0.030 0.000 1.374 229 G CA -0.399 44.711 45.100 0.016 0.000 1.039 229 G HN 0.364 nan 8.290 nan 0.000 0.576 230 E N -1.446 118.780 120.200 0.044 0.000 3.400 230 E HA 0.367 4.716 4.350 -0.003 0.000 0.416 230 E C -0.908 175.759 176.600 0.112 0.000 0.439 230 E CA -0.551 55.895 56.400 0.078 0.000 2.569 230 E CB -0.006 29.747 29.700 0.088 0.000 2.190 230 E HN 0.382 nan 8.360 nan 0.000 0.497 231 Y N 0.798 121.103 120.300 0.009 0.000 2.316 231 Y HA 0.446 4.994 4.550 -0.003 0.000 0.331 231 Y C -0.622 175.284 175.900 0.010 0.000 1.083 231 Y CA -0.632 57.474 58.100 0.010 0.000 1.206 231 Y CB 0.778 39.243 38.460 0.008 0.000 1.195 231 Y HN 0.157 nan 8.280 nan 0.000 0.497 232 R N 7.047 127.279 120.500 -0.447 0.000 2.502 232 R HA 0.511 4.849 4.340 -0.003 0.000 0.300 232 R C -2.539 173.447 176.300 -0.523 0.000 0.984 232 R CA -0.601 55.283 56.100 -0.360 0.000 0.882 232 R CB 0.852 31.056 30.300 -0.159 0.000 1.180 232 R HN 0.916 nan 8.270 nan 0.000 0.444 233 L N 3.980 124.969 121.223 -0.390 0.000 2.333 233 L HA 0.586 4.924 4.340 -0.003 0.000 0.280 233 L C -1.317 175.495 176.870 -0.097 0.000 1.004 233 L CA -0.701 53.994 54.840 -0.242 0.000 0.820 233 L CB 1.889 43.870 42.059 -0.130 0.000 1.247 233 L HN 0.774 nan 8.230 nan 0.000 0.416 234 D N 6.214 126.573 120.400 -0.069 0.000 2.391 234 D HA 0.484 5.123 4.640 -0.003 0.000 0.245 234 D C -0.476 175.784 176.300 -0.067 0.000 1.069 234 D CA -0.028 53.941 54.000 -0.052 0.000 0.831 234 D CB 2.713 43.485 40.800 -0.047 0.000 1.204 234 D HN 0.338 nan 8.370 nan 0.000 0.503 235 I N 1.459 121.950 120.570 -0.132 0.000 2.389 235 I HA 0.223 4.391 4.170 -0.003 0.000 0.288 235 I C -0.331 175.566 176.117 -0.366 0.000 0.999 235 I CA -1.007 60.099 61.300 -0.324 0.000 1.129 235 I CB 2.057 39.720 38.000 -0.561 0.000 1.288 235 I HN -0.064 nan 8.210 nan 0.000 0.444 236 V N 5.587 125.334 119.914 -0.279 0.000 2.333 236 V HA 0.193 4.311 4.120 -0.003 0.000 0.274 236 V C -0.701 175.300 176.094 -0.156 0.000 1.028 236 V CA -0.529 61.694 62.300 -0.129 0.000 0.851 236 V CB 0.304 32.137 31.823 0.017 0.000 1.000 236 V HN 0.579 nan 8.190 nan 0.000 0.456 237 W N 3.841 125.192 121.300 0.085 0.000 2.388 237 W HA 0.337 4.996 4.660 -0.002 0.000 0.308 237 W C 1.487 178.066 176.519 0.100 0.000 1.263 237 W CA -0.113 57.274 57.345 0.070 0.000 1.286 237 W CB 1.029 30.525 29.460 0.061 0.000 1.294 237 W HN 0.739 nan 8.180 nan 0.000 0.493 238 S N 2.960 118.853 115.700 0.322 0.000 2.460 238 S HA 0.207 4.675 4.470 -0.003 0.000 0.226 238 S C 0.570 175.305 174.600 0.226 0.000 1.057 238 S CA -0.135 58.228 58.200 0.272 0.000 0.948 238 S CB 0.162 63.572 63.200 0.351 0.000 0.822 238 S HN 0.540 nan 8.310 nan 0.000 0.512 239 R N -0.268 120.354 120.500 0.204 0.000 2.739 239 R HA 0.712 5.051 4.340 -0.003 0.000 0.271 239 R C -1.939 174.427 176.300 0.109 0.000 1.010 239 R CA -0.955 55.229 56.100 0.140 0.000 0.897 239 R CB 0.918 31.288 30.300 0.116 0.000 1.236 239 R HN 0.247 nan 8.270 nan 0.000 0.466 240 I N 2.398 123.012 120.570 0.072 0.000 2.433 240 I HA 0.410 4.579 4.170 -0.003 0.000 0.292 240 I C -0.358 175.778 176.117 0.032 0.000 1.001 240 I CA -1.020 60.304 61.300 0.039 0.000 1.119 240 I CB 2.069 40.096 38.000 0.044 0.000 1.289 240 I HN 0.441 nan 8.210 nan 0.000 0.438 241 I N 5.279 125.858 120.570 0.014 0.000 2.354 241 I HA 0.212 4.381 4.170 -0.003 0.000 0.286 241 I C 0.619 176.736 176.117 0.000 0.000 1.007 241 I CA -0.528 60.782 61.300 0.016 0.000 1.167 241 I CB 1.649 39.661 38.000 0.021 0.000 1.320 241 I HN 0.613 nan 8.210 nan 0.000 0.458 242 T N 2.866 117.423 114.554 0.004 0.000 2.856 242 T HA 0.184 4.532 4.350 -0.003 0.000 0.306 242 T C -1.754 172.951 174.700 0.009 0.000 1.062 242 T CA -1.238 60.852 62.100 -0.017 0.000 1.083 242 T CB 0.885 69.734 68.868 -0.031 0.000 0.984 242 T HN 0.293 nan 8.240 nan 0.000 0.542 243 P HA -0.095 nan 4.420 nan 0.000 0.218 243 P C 1.096 178.501 177.300 0.175 0.000 1.148 243 P CA 1.119 64.250 63.100 0.051 0.000 0.822 243 P CB -0.060 31.649 31.700 0.016 0.000 0.784 244 H N -1.730 117.330 119.070 -0.016 0.000 2.547 244 H HA 0.236 4.791 4.556 -0.002 0.000 0.272 244 H C 1.543 176.868 175.328 -0.006 0.000 0.989 244 H CA 0.906 56.948 56.048 -0.011 0.000 1.214 244 H CB -0.572 29.182 29.762 -0.013 0.000 1.389 244 H HN 0.140 nan 8.280 nan 0.000 0.577 245 G N 0.640 109.507 108.800 0.112 0.000 2.131 245 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.201 245 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.201 245 G C 0.432 175.363 174.900 0.051 0.000 1.000 245 G CA 0.129 45.266 45.100 0.060 0.000 0.680 245 G HN 0.528 nan 8.290 nan 0.000 0.514 246 I N -1.421 119.182 120.570 0.055 0.000 2.441 246 I HA 0.478 4.647 4.170 -0.003 0.000 0.287 246 I C -0.263 175.874 176.117 0.034 0.000 1.049 246 I CA -0.719 60.606 61.300 0.041 0.000 1.381 246 I CB 0.828 38.851 38.000 0.038 0.000 1.409 246 I HN 0.002 nan 8.210 nan 0.000 0.523 247 N N 7.678 126.396 118.700 0.031 0.000 2.419 247 N HA 0.413 5.151 4.740 -0.003 0.000 0.264 247 N C -0.854 174.669 175.510 0.021 0.000 1.031 247 N CA -0.400 52.669 53.050 0.031 0.000 0.951 247 N CB 1.823 40.331 38.487 0.034 0.000 1.101 247 N HN 0.581 nan 8.380 nan 0.000 0.488 248 I N 3.172 123.756 120.570 0.024 0.000 2.307 248 I HA 0.209 4.377 4.170 -0.003 0.000 0.289 248 I C 0.018 176.128 176.117 -0.012 0.000 1.021 248 I CA -0.574 60.717 61.300 -0.014 0.000 1.224 248 I CB 1.037 39.048 38.000 0.019 0.000 1.376 248 I HN 0.267 nan 8.210 nan 0.000 0.470 249 M N 6.145 125.730 119.600 -0.025 0.000 2.200 249 M HA 0.269 4.747 4.480 -0.003 0.000 0.355 249 M C 0.460 176.785 176.300 0.041 0.000 1.283 249 M CA 0.499 55.817 55.300 0.030 0.000 1.124 249 M CB 0.920 33.545 32.600 0.043 0.000 1.625 249 M HN 0.529 nan 8.290 nan 0.000 0.463 250 L N 0.506 121.814 121.223 0.142 0.000 2.600 250 L HA 0.339 4.678 4.340 -0.003 0.000 0.213 250 L C 0.024 177.053 176.870 0.264 0.000 1.045 250 L CA 0.198 55.209 54.840 0.285 0.000 0.863 250 L CB 0.377 42.623 42.059 0.313 0.000 1.189 250 L HN 0.589 nan 8.230 nan 0.000 0.484 251 T N -0.110 114.557 114.554 0.189 0.000 3.172 251 T HA 0.315 4.663 4.350 -0.003 0.000 0.320 251 T C -0.661 174.116 174.700 0.129 0.000 1.085 251 T CA -0.760 61.429 62.100 0.147 0.000 1.052 251 T CB 2.055 70.992 68.868 0.115 0.000 1.107 251 T HN -0.143 nan 8.240 nan 0.000 0.458 261 Y N 2.020 122.257 120.300 -0.105 0.000 2.343 261 Y HA 0.135 4.683 4.550 -0.003 0.000 0.294 261 Y C 2.664 178.479 175.900 -0.142 0.000 1.122 261 Y CA 1.665 59.684 58.100 -0.136 0.000 1.173 261 Y CB 0.104 38.479 38.460 -0.141 0.000 1.077 261 Y HN 0.470 nan 8.280 nan 0.000 0.542 262 N N -0.715 118.016 118.700 0.051 0.000 2.422 262 N HA 0.025 4.763 4.740 -0.003 0.000 0.181 262 N C 1.878 177.371 175.510 -0.029 0.000 1.080 262 N CA 1.038 54.080 53.050 -0.014 0.000 0.893 262 N CB -0.622 37.845 38.487 -0.033 0.000 0.973 262 N HN 0.143 nan 8.380 nan 0.000 0.456 263 G N 0.781 109.562 108.800 -0.032 0.000 2.422 263 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.218 263 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.218 263 G C 1.356 176.221 174.900 -0.060 0.000 1.146 263 G CA 0.894 45.965 45.100 -0.048 0.000 0.769 263 G HN 0.360 nan 8.290 nan 0.000 0.547 264 L N 0.551 121.732 121.223 -0.070 0.000 2.072 264 L HA 0.097 4.435 4.340 -0.003 0.000 0.205 264 L C 2.836 179.657 176.870 -0.080 0.000 1.079 264 L CA 1.229 56.007 54.840 -0.102 0.000 0.752 264 L CB -0.424 41.531 42.059 -0.173 0.000 0.906 264 L HN 0.041 nan 8.230 nan 0.000 0.436 265 V N 0.651 120.534 119.914 -0.052 0.000 2.252 265 V HA -0.279 3.840 4.120 -0.003 0.000 0.249 265 V C 2.645 178.719 176.094 -0.033 0.000 1.056 265 V CA 2.087 64.369 62.300 -0.030 0.000 1.022 265 V CB -1.708 30.101 31.823 -0.023 0.000 0.641 265 V HN 0.659 nan 8.190 nan 0.000 0.445 266 G N -1.324 107.452 108.800 -0.040 0.000 2.462 266 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.220 266 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.220 266 G C 1.571 176.447 174.900 -0.041 0.000 1.121 266 G CA 0.842 45.915 45.100 -0.044 0.000 0.758 266 G HN 0.519 nan 8.290 nan 0.000 0.559 267 E N 0.115 120.290 120.200 -0.042 0.000 2.072 267 E HA -0.009 4.339 4.350 -0.003 0.000 0.190 267 E C 2.627 179.213 176.600 -0.024 0.000 0.982 267 E CA 0.401 56.779 56.400 -0.038 0.000 0.803 267 E CB -0.102 29.569 29.700 -0.048 0.000 0.755 267 E HN 0.482 nan 8.360 nan 0.000 0.453 268 L N 0.510 121.720 121.223 -0.022 0.000 2.056 268 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 268 L C 2.671 179.550 176.870 0.015 0.000 1.078 268 L CA 0.763 55.603 54.840 0.001 0.000 0.749 268 L CB -0.463 41.602 42.059 0.009 0.000 0.901 268 L HN 0.112 nan 8.230 nan 0.000 0.433 269 I N -0.266 120.307 120.570 0.006 0.000 2.151 269 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 269 I C 2.844 178.983 176.117 0.036 0.000 1.080 269 I CA 1.260 62.570 61.300 0.016 0.000 1.339 269 I CB -0.294 37.699 38.000 -0.011 0.000 1.039 269 I HN 0.343 nan 8.210 nan 0.000 0.409 270 E N 0.861 121.065 120.200 0.008 0.000 2.038 270 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 270 E C 2.194 178.832 176.600 0.063 0.000 1.000 270 E CA 1.320 57.733 56.400 0.022 0.000 0.803 270 E CB -0.279 29.412 29.700 -0.014 0.000 0.750 270 E HN 0.340 nan 8.360 nan 0.000 0.448 271 R N 0.509 121.025 120.500 0.026 0.000 2.112 271 R HA -0.204 4.134 4.340 -0.003 0.000 0.242 271 R C 1.950 178.249 176.300 -0.002 0.000 1.137 271 R CA 2.065 58.169 56.100 0.005 0.000 0.944 271 R CB -0.214 30.088 30.300 0.004 0.000 0.857 271 R HN 0.124 nan 8.270 nan 0.000 0.435 272 N N -0.024 118.703 118.700 0.046 0.000 2.149 272 N HA -0.204 4.535 4.740 -0.003 0.000 0.188 272 N C 1.493 177.042 175.510 0.065 0.000 1.019 272 N CA 1.318 54.415 53.050 0.079 0.000 0.857 272 N CB -0.494 38.050 38.487 0.095 0.000 0.997 272 N HN 0.236 nan 8.380 nan 0.000 0.426 273 F N 1.474 121.401 119.950 -0.039 0.000 2.365 273 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 273 F C 2.480 178.239 175.800 -0.068 0.000 1.090 273 F CA 0.873 58.852 58.000 -0.035 0.000 1.408 273 F CB 0.086 39.070 39.000 -0.026 0.000 1.060 273 F HN 0.005 nan 8.300 nan 0.000 0.534 274 Q N 0.102 119.924 119.800 0.037 0.000 1.965 274 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 274 Q C 2.271 178.140 176.000 -0.218 0.000 0.981 274 Q CA 1.844 57.609 55.803 -0.064 0.000 0.834 274 Q CB -0.029 28.677 28.738 -0.054 0.000 0.900 274 Q HN 0.127 nan 8.270 nan 0.000 0.426 275 R N -1.230 119.033 120.500 -0.396 0.000 2.057 275 R HA -0.053 4.286 4.340 -0.003 0.000 0.229 275 R C 1.312 177.220 176.300 -0.654 0.000 1.136 275 R CA 1.554 57.220 56.100 -0.723 0.000 0.952 275 R CB -0.217 29.228 30.300 -1.424 0.000 0.848 275 R HN 0.351 nan 8.270 nan 0.000 0.430 276 Y N -1.845 118.403 120.300 -0.086 0.000 2.481 276 Y HA 0.408 4.957 4.550 -0.002 0.000 0.247 276 Y C 1.230 177.031 175.900 -0.165 0.000 1.151 276 Y CA -0.170 57.874 58.100 -0.093 0.000 1.238 276 Y CB 0.467 38.877 38.460 -0.084 0.000 1.179 276 Y HN 0.225 nan 8.280 nan 0.000 0.524 277 G N 0.560 109.225 108.800 -0.225 0.000 2.148 277 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.254 277 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.254 277 G C -0.320 174.255 174.900 -0.542 0.000 0.981 277 G CA 0.398 45.166 45.100 -0.553 0.000 0.670 277 G HN 0.187 nan 8.290 nan 0.000 0.528 278 V N 0.260 120.098 119.914 -0.126 0.000 2.709 278 V HA 0.516 4.634 4.120 -0.003 0.000 0.308 278 V C -0.775 175.474 176.094 0.257 0.000 1.062 278 V CA -0.894 61.469 62.300 0.105 0.000 0.901 278 V CB 2.200 34.060 31.823 0.062 0.000 1.003 278 V HN 0.001 nan 8.190 nan 0.000 0.425 279 P HA -0.005 nan 4.420 nan 0.000 0.216 279 P C 0.089 177.449 177.300 0.099 0.000 1.153 279 P CA 1.043 64.259 63.100 0.192 0.000 0.844 279 P CB 0.675 32.441 31.700 0.109 0.000 0.787 280 L N -0.507 120.765 121.223 0.080 0.000 2.362 280 L HA 0.331 4.669 4.340 -0.003 0.000 0.275 280 L C 1.501 178.390 176.870 0.032 0.000 0.998 280 L CA -0.778 54.093 54.840 0.052 0.000 0.820 280 L CB 2.433 44.530 42.059 0.062 0.000 1.270 280 L HN -0.237 nan 8.230 nan 0.000 0.415 281 L N 3.221 124.430 121.223 -0.024 0.000 2.446 281 L HA 0.171 4.509 4.340 -0.003 0.000 0.219 281 L C -0.229 176.688 176.870 0.080 0.000 1.116 281 L CA 0.595 55.373 54.840 -0.103 0.000 0.844 281 L CB 0.208 41.944 42.059 -0.539 0.000 0.970 281 L HN 0.387 nan 8.230 nan 0.000 0.457 282 L N -0.570 120.749 121.223 0.159 0.000 2.439 282 L HA 0.368 4.706 4.340 -0.003 0.000 0.270 282 L C -0.278 176.752 176.870 0.267 0.000 0.972 282 L CA 0.113 55.102 54.840 0.248 0.000 0.836 282 L CB 1.741 44.020 42.059 0.366 0.000 1.255 282 L HN -0.106 nan 8.230 nan 0.000 0.404 283 S N 1.327 117.156 115.700 0.215 0.000 2.617 283 S HA 0.609 5.078 4.470 -0.003 0.000 0.269 283 S C 0.130 174.895 174.600 0.275 0.000 1.292 283 S CA -0.327 57.996 58.200 0.205 0.000 1.010 283 S CB 1.228 64.516 63.200 0.147 0.000 0.944 283 S HN 0.571 nan 8.310 nan 0.000 0.536 284 T N 3.220 117.937 114.554 0.271 0.000 2.833 284 T HA 0.487 4.836 4.350 -0.003 0.000 0.297 284 T C -0.912 173.919 174.700 0.219 0.000 1.015 284 T CA -0.569 61.718 62.100 0.311 0.000 0.963 284 T CB 0.356 69.458 68.868 0.389 0.000 0.955 284 T HN 0.118 nan 8.240 nan 0.000 0.449 285 L N 2.673 124.031 121.223 0.226 0.000 2.334 285 L HA 0.585 4.924 4.340 -0.003 0.000 0.270 285 L C 0.891 177.885 176.870 0.206 0.000 1.018 285 L CA -0.637 54.336 54.840 0.222 0.000 0.811 285 L CB 1.030 43.248 42.059 0.265 0.000 1.271 285 L HN 0.590 nan 8.230 nan 0.000 0.443 286 T N 0.312 114.972 114.554 0.177 0.000 2.901 286 T HA 0.164 4.513 4.350 -0.003 0.000 0.301 286 T C 0.613 175.367 174.700 0.089 0.000 1.012 286 T CA -0.138 62.025 62.100 0.105 0.000 1.135 286 T CB 0.394 69.316 68.868 0.091 0.000 0.936 286 T HN 0.487 nan 8.240 nan 0.000 0.539 287 N N 0.867 119.504 118.700 -0.105 0.000 2.377 287 N HA 0.283 5.021 4.740 -0.003 0.000 0.259 287 N C 0.156 175.600 175.510 -0.109 0.000 1.332 287 N CA 0.136 53.050 53.050 -0.227 0.000 0.877 287 N CB 0.202 38.223 38.487 -0.776 0.000 1.299 287 N HN 1.088 nan 8.380 nan 0.000 0.501 288 G N 1.203 109.979 108.800 -0.040 0.000 2.698 288 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.360 288 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.360 288 G C -0.936 173.949 174.900 -0.026 0.000 1.005 288 G CA -0.642 44.442 45.100 -0.027 0.000 1.293 288 G HN 0.175 nan 8.290 nan 0.000 0.590 289 L N 1.267 122.483 121.223 -0.013 0.000 2.326 289 L HA 0.538 4.877 4.340 -0.003 0.000 0.278 289 L C 0.620 177.480 176.870 -0.017 0.000 1.092 289 L CA -0.954 53.879 54.840 -0.011 0.000 0.810 289 L CB 1.159 43.215 42.059 -0.005 0.000 1.153 289 L HN 0.323 nan 8.230 nan 0.000 0.439 290 L N 5.242 126.455 121.223 -0.017 0.000 2.282 290 L HA 0.352 4.690 4.340 -0.003 0.000 0.287 290 L C -0.197 176.657 176.870 -0.027 0.000 1.075 290 L CA 0.487 55.315 54.840 -0.021 0.000 0.839 290 L CB 0.310 42.359 42.059 -0.017 0.000 1.219 290 L HN 0.384 nan 8.230 nan 0.000 0.434 291 I N 2.783 123.332 120.570 -0.035 0.000 2.330 291 I HA 0.464 4.633 4.170 -0.003 0.000 0.289 291 I C 0.802 176.890 176.117 -0.048 0.000 1.001 291 I CA -0.254 61.015 61.300 -0.051 0.000 1.193 291 I CB 1.414 39.372 38.000 -0.071 0.000 1.345 291 I HN 0.578 nan 8.210 nan 0.000 0.461 292 G N 7.045 115.819 108.800 -0.044 0.000 2.389 292 G HA2 0.820 4.779 3.960 -0.003 0.000 0.328 292 G HA3 0.820 4.779 3.960 -0.003 0.000 0.328 292 G C -0.655 174.219 174.900 -0.043 0.000 1.133 292 G CA -0.407 44.672 45.100 -0.036 0.000 0.891 292 G HN 0.494 nan 8.290 nan 0.000 0.485 293 I N 0.278 120.827 120.570 -0.036 0.000 2.934 293 I HA 0.711 4.880 4.170 -0.003 0.000 0.306 293 I C 0.118 176.225 176.117 -0.016 0.000 1.110 293 I CA -0.861 60.418 61.300 -0.035 0.000 1.019 293 I CB 2.924 40.894 38.000 -0.050 0.000 1.227 293 I HN 0.687 nan 8.210 nan 0.000 0.434 311 G N 0.312 109.112 108.800 0.001 0.000 2.606 311 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.221 311 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.221 311 G C 1.194 176.063 174.900 -0.053 0.000 1.152 311 G CA 2.036 47.127 45.100 -0.016 0.000 0.765 311 G HN 0.655 nan 8.290 nan 0.000 0.595 312 D N -0.370 119.933 120.400 -0.160 0.000 2.103 312 D HA -0.159 4.480 4.640 -0.003 0.000 0.190 312 D C 2.289 178.488 176.300 -0.169 0.000 0.997 312 D CA 1.145 55.009 54.000 -0.227 0.000 0.833 312 D CB -0.282 40.288 40.800 -0.383 0.000 0.961 312 D HN 0.391 nan 8.370 nan 0.000 0.447 313 Y N 0.137 120.438 120.300 0.003 0.000 2.102 313 Y HA -0.167 4.381 4.550 -0.003 0.000 0.280 313 Y C 2.261 178.162 175.900 0.002 0.000 1.178 313 Y CA 0.953 59.054 58.100 0.002 0.000 1.146 313 Y CB -1.219 37.243 38.460 0.002 0.000 0.968 313 Y HN 0.094 nan 8.280 nan 0.000 0.504 314 L N -0.480 120.832 121.223 0.149 0.000 2.012 314 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 314 L C 2.240 179.144 176.870 0.057 0.000 1.073 314 L CA 1.478 56.372 54.840 0.091 0.000 0.748 314 L CB -0.991 41.105 42.059 0.062 0.000 0.891 314 L HN 0.238 nan 8.230 nan 0.000 0.431 315 L N -0.695 120.550 121.223 0.037 0.000 2.046 315 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 315 L C 2.468 179.357 176.870 0.030 0.000 1.077 315 L CA 2.205 57.058 54.840 0.023 0.000 0.747 315 L CB -0.801 41.262 42.059 0.008 0.000 0.896 315 L HN 0.489 nan 8.230 nan 0.000 0.432 316 M N -1.243 118.383 119.600 0.043 0.000 2.159 316 M HA -0.252 4.226 4.480 -0.003 0.000 0.263 316 M C 2.102 178.431 176.300 0.049 0.000 1.063 316 M CA 1.752 57.081 55.300 0.049 0.000 1.110 316 M CB -0.338 32.305 32.600 0.072 0.000 1.374 316 M HN 0.465 nan 8.290 nan 0.000 0.411 317 Q N 0.223 120.058 119.800 0.057 0.000 2.016 317 Q HA -0.129 4.209 4.340 -0.003 0.000 0.200 317 Q C 2.163 178.180 176.000 0.029 0.000 0.978 317 Q CA 1.598 57.426 55.803 0.042 0.000 0.833 317 Q CB -0.211 28.554 28.738 0.045 0.000 0.895 317 Q HN 0.544 nan 8.270 nan 0.000 0.427 318 L N -0.208 121.032 121.223 0.028 0.000 2.131 318 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 318 L C 2.377 179.257 176.870 0.016 0.000 1.092 318 L CA 0.987 55.839 54.840 0.019 0.000 0.759 318 L CB -0.269 41.800 42.059 0.018 0.000 0.903 318 L HN 0.328 nan 8.230 nan 0.000 0.435 319 M N -1.617 117.994 119.600 0.018 0.000 2.357 319 M HA -0.004 4.474 4.480 -0.003 0.000 0.266 319 M C 1.955 178.264 176.300 0.014 0.000 1.095 319 M CA 1.039 56.348 55.300 0.015 0.000 1.156 319 M CB 0.108 32.716 32.600 0.014 0.000 1.365 319 M HN 0.095 nan 8.290 nan 0.000 0.447 320 R N -0.290 120.221 120.500 0.018 0.000 2.307 320 R HA 0.184 4.523 4.340 -0.003 0.000 0.200 320 R C 0.691 177.000 176.300 0.014 0.000 0.893 320 R CA 0.527 56.637 56.100 0.016 0.000 1.042 320 R CB 0.390 30.701 30.300 0.020 0.000 1.059 320 R HN 0.457 nan 8.270 nan 0.000 0.530 321 Q N -0.336 119.473 119.800 0.015 0.000 2.093 321 Q HA 0.250 4.589 4.340 -0.003 0.000 0.217 321 Q C -0.384 175.621 176.000 0.009 0.000 0.785 321 Q CA -0.143 55.667 55.803 0.011 0.000 1.038 321 Q CB 1.587 30.332 28.738 0.012 0.000 1.190 321 Q HN -0.067 nan 8.270 nan 0.000 0.468 322 S N -0.015 115.690 115.700 0.009 0.000 2.558 322 S HA 0.176 4.644 4.470 -0.003 0.000 0.291 322 S C 1.283 175.886 174.600 0.005 0.000 1.306 322 S CA 1.436 59.640 58.200 0.007 0.000 1.056 322 S CB 0.445 63.650 63.200 0.007 0.000 0.836 322 S HN 0.742 nan 8.310 nan 0.000 0.504 323 G N 2.844 111.647 108.800 0.004 0.000 2.253 323 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.251 323 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.251 323 G C 0.219 175.120 174.900 0.001 0.000 0.998 323 G CA 0.297 45.398 45.100 0.002 0.000 0.621 323 G HN 0.597 nan 8.290 nan 0.000 0.524 324 M N 1.385 120.986 119.600 0.001 0.000 2.240 324 M HA 0.467 4.946 4.480 -0.003 0.000 0.333 324 M C 1.376 177.673 176.300 -0.004 0.000 1.110 324 M CA 0.596 55.895 55.300 -0.001 0.000 1.173 324 M CB 0.699 33.298 32.600 -0.001 0.000 1.458 324 M HN 0.290 nan 8.290 nan 0.000 0.458 325 G N 1.693 110.490 108.800 -0.005 0.000 2.569 325 G HA2 0.283 4.241 3.960 -0.003 0.000 0.249 325 G HA3 0.283 4.241 3.960 -0.003 0.000 0.249 325 G C 0.853 175.746 174.900 -0.011 0.000 1.216 325 G CA -0.624 44.471 45.100 -0.007 0.000 0.845 325 G HN 0.868 nan 8.290 nan 0.000 0.568 326 I N 0.857 121.420 120.570 -0.013 0.000 2.118 326 I HA -0.258 3.911 4.170 -0.003 0.000 0.241 326 I C 2.490 178.592 176.117 -0.024 0.000 1.070 326 I CA 1.185 62.474 61.300 -0.019 0.000 1.327 326 I CB -0.242 37.747 38.000 -0.018 0.000 1.034 326 I HN 0.456 nan 8.210 nan 0.000 0.405 327 N N 0.679 119.367 118.700 -0.020 0.000 2.061 327 N HA -0.277 4.461 4.740 -0.003 0.000 0.193 327 N C 1.826 177.323 175.510 -0.022 0.000 1.030 327 N CA 1.472 54.509 53.050 -0.021 0.000 0.856 327 N CB -0.516 37.961 38.487 -0.016 0.000 1.023 327 N HN 0.469 nan 8.380 nan 0.000 0.424 328 Q N 0.616 120.405 119.800 -0.017 0.000 2.170 328 Q HA -0.089 4.250 4.340 -0.003 0.000 0.203 328 Q C 1.847 177.835 176.000 -0.020 0.000 0.976 328 Q CA 1.030 56.824 55.803 -0.015 0.000 0.858 328 Q CB 0.251 28.983 28.738 -0.010 0.000 0.907 328 Q HN 0.162 nan 8.270 nan 0.000 0.433 329 V N -0.205 119.695 119.914 -0.024 0.000 2.255 329 V HA -0.194 3.924 4.120 -0.003 0.000 0.243 329 V C 2.223 178.284 176.094 -0.055 0.000 1.038 329 V CA 1.540 63.822 62.300 -0.031 0.000 1.008 329 V CB -0.732 31.073 31.823 -0.029 0.000 0.645 329 V HN 0.358 nan 8.190 nan 0.000 0.449 330 V N 0.739 120.612 119.914 -0.068 0.000 2.343 330 V HA -0.258 3.861 4.120 -0.003 0.000 0.247 330 V C 2.319 178.363 176.094 -0.083 0.000 1.051 330 V CA 2.499 64.739 62.300 -0.101 0.000 1.036 330 V CB -0.735 31.031 31.823 -0.095 0.000 0.654 330 V HN 0.606 nan 8.190 nan 0.000 0.451 331 N N 0.010 118.678 118.700 -0.053 0.000 2.043 331 N HA -0.220 4.519 4.740 -0.003 0.000 0.193 331 N C 1.927 177.417 175.510 -0.033 0.000 1.037 331 N CA 2.045 55.072 53.050 -0.038 0.000 0.851 331 N CB -0.591 37.881 38.487 -0.025 0.000 1.027 331 N HN 0.585 nan 8.380 nan 0.000 0.422 332 Q N 0.316 120.099 119.800 -0.029 0.000 2.197 332 Q HA -0.112 4.226 4.340 -0.003 0.000 0.207 332 Q C 2.090 178.080 176.000 -0.018 0.000 0.984 332 Q CA 0.987 56.780 55.803 -0.017 0.000 0.869 332 Q CB -0.120 28.611 28.738 -0.011 0.000 0.906 332 Q HN 0.369 nan 8.270 nan 0.000 0.426 333 I N 0.204 120.744 120.570 -0.050 0.000 2.202 333 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 333 I C 2.175 178.267 176.117 -0.042 0.000 1.091 333 I CA 0.849 62.109 61.300 -0.066 0.000 1.368 333 I CB -0.221 37.635 38.000 -0.240 0.000 1.058 333 I HN 0.137 nan 8.210 nan 0.000 0.410 334 L N -0.142 121.046 121.223 -0.059 0.000 2.265 334 L HA -0.183 4.156 4.340 -0.003 0.000 0.215 334 L C 2.643 179.510 176.870 -0.005 0.000 1.117 334 L CA 1.067 55.888 54.840 -0.031 0.000 0.782 334 L CB -0.538 41.498 42.059 -0.037 0.000 0.914 334 L HN 0.239 nan 8.230 nan 0.000 0.441 335 R N 0.007 120.505 120.500 -0.003 0.000 2.066 335 R HA -0.114 4.224 4.340 -0.003 0.000 0.224 335 R C 1.846 178.156 176.300 0.018 0.000 1.122 335 R CA 1.164 57.268 56.100 0.007 0.000 0.974 335 R CB 0.017 30.319 30.300 0.003 0.000 0.871 335 R HN 0.220 nan 8.270 nan 0.000 0.435 336 D N 0.712 121.128 120.400 0.025 0.000 2.127 336 D HA -0.219 4.419 4.640 -0.003 0.000 0.190 336 D C 1.707 178.035 176.300 0.046 0.000 1.000 336 D CA 1.520 55.544 54.000 0.040 0.000 0.839 336 D CB -0.091 40.745 40.800 0.060 0.000 0.955 336 D HN 0.112 nan 8.370 nan 0.000 0.446 337 K N 0.159 120.593 120.400 0.057 0.000 2.032 337 K HA -0.113 4.206 4.320 -0.003 0.000 0.209 337 K C 1.727 178.353 176.600 0.042 0.000 1.048 337 K CA 1.478 57.803 56.287 0.063 0.000 0.927 337 K CB -0.117 32.428 32.500 0.076 0.000 0.712 337 K HN 0.145 nan 8.250 nan 0.000 0.441 338 S N 0.017 115.735 115.700 0.030 0.000 2.803 338 S HA 0.033 4.502 4.470 -0.003 0.000 0.226 338 S C 1.129 175.744 174.600 0.026 0.000 0.962 338 S CA 0.438 58.653 58.200 0.024 0.000 0.968 338 S CB 0.081 63.291 63.200 0.017 0.000 0.786 338 S HN 0.206 nan 8.310 nan 0.000 0.527 339 K N 0.336 120.754 120.400 0.029 0.000 2.344 339 K HA 0.337 4.656 4.320 -0.003 0.000 0.200 339 K C 0.584 177.203 176.600 0.031 0.000 1.132 339 K CA -0.102 56.202 56.287 0.028 0.000 0.935 339 K CB 0.084 32.599 32.500 0.025 0.000 1.089 339 K HN 0.449 nan 8.250 nan 0.000 0.496 340 I N 3.057 123.646 120.570 0.033 0.000 2.849 340 I HA -0.069 4.099 4.170 -0.003 0.000 0.288 340 I C -0.123 176.015 176.117 0.035 0.000 1.156 340 I CA -0.261 61.059 61.300 0.032 0.000 1.394 340 I CB -0.074 37.945 38.000 0.032 0.000 1.462 340 I HN 0.079 nan 8.210 nan 0.000 0.587 341 A N 8.289 131.133 122.820 0.039 0.000 2.425 341 A HA 0.485 4.804 4.320 -0.003 0.000 0.242 341 A C -2.069 175.546 177.584 0.050 0.000 1.077 341 A CA -0.975 51.091 52.037 0.048 0.000 0.781 341 A CB -0.451 18.586 19.000 0.062 0.000 1.020 341 A HN 0.666 nan 8.150 nan 0.000 0.494 342 P HA 0.400 nan 4.420 nan 0.000 0.274 342 P C -0.911 176.418 177.300 0.049 0.000 1.256 342 P CA -0.311 62.810 63.100 0.035 0.000 0.795 342 P CB 0.255 31.963 31.700 0.012 0.000 1.038 343 I N 0.233 120.823 120.570 0.035 0.000 2.312 343 I HA 0.168 4.336 4.170 -0.003 0.000 0.291 343 I C -0.270 175.860 176.117 0.020 0.000 1.031 343 I CA -0.306 61.020 61.300 0.044 0.000 1.293 343 I CB 0.713 38.735 38.000 0.036 0.000 1.403 343 I HN -0.064 nan 8.210 nan 0.000 0.484 344 V N 7.397 127.332 119.914 0.035 0.000 2.370 344 V HA 0.425 4.543 4.120 -0.003 0.000 0.279 344 V C 0.077 176.174 176.094 0.007 0.000 1.029 344 V CA -0.654 61.625 62.300 -0.036 0.000 0.870 344 V CB 1.650 33.353 31.823 -0.199 0.000 0.984 344 V HN 0.430 nan 8.190 nan 0.000 0.451 345 V N 6.486 126.385 119.914 -0.024 0.000 2.495 345 V HA 0.497 4.616 4.120 -0.003 0.000 0.298 345 V C -0.174 175.895 176.094 -0.041 0.000 1.031 345 V CA -0.481 61.808 62.300 -0.019 0.000 0.871 345 V CB 2.042 33.860 31.823 -0.009 0.000 0.988 345 V HN 0.699 nan 8.190 nan 0.000 0.432 346 I N 5.094 125.634 120.570 -0.050 0.000 2.307 346 I HA 0.412 4.581 4.170 -0.003 0.000 0.287 346 I C 0.429 176.520 176.117 -0.043 0.000 1.054 346 I CA -0.510 60.761 61.300 -0.049 0.000 1.218 346 I CB 0.943 38.911 38.000 -0.053 0.000 1.398 346 I HN 0.527 nan 8.210 nan 0.000 0.475 347 R N 4.950 125.435 120.500 -0.025 0.000 2.694 347 R HA 0.069 4.408 4.340 -0.003 0.000 0.268 347 R C 0.366 176.667 176.300 0.002 0.000 1.061 347 R CA -0.305 55.788 56.100 -0.012 0.000 1.133 347 R CB 0.367 30.662 30.300 -0.008 0.000 1.020 347 R HN 0.534 nan 8.270 nan 0.000 0.475 348 E N 1.425 121.634 120.200 0.015 0.000 2.437 348 E HA 0.044 4.392 4.350 -0.003 0.000 0.263 348 E C 0.491 177.122 176.600 0.052 0.000 1.030 348 E CA 0.769 57.196 56.400 0.045 0.000 0.934 348 E CB 0.413 30.145 29.700 0.053 0.000 0.943 348 E HN 0.742 nan 8.360 nan 0.000 0.444 349 G N 2.456 111.318 108.800 0.102 0.000 2.194 349 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.236 349 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.236 349 G C 0.237 175.167 174.900 0.050 0.000 0.987 349 G CA 0.196 45.335 45.100 0.066 0.000 0.635 349 G HN 0.635 nan 8.290 nan 0.000 0.520 350 S N 0.303 116.034 115.700 0.051 0.000 2.560 350 S HA 0.503 4.972 4.470 -0.003 0.000 0.284 350 S C 0.567 175.195 174.600 0.047 0.000 1.327 350 S CA 0.143 58.360 58.200 0.028 0.000 1.055 350 S CB 1.172 64.382 63.200 0.018 0.000 0.868 350 S HN 0.567 nan 8.310 nan 0.000 0.506 351 R N 1.481 121.978 120.500 -0.004 0.000 2.460 351 R HA 0.730 5.069 4.340 -0.003 0.000 0.303 351 R C -1.227 174.998 176.300 -0.125 0.000 0.968 351 R CA -0.312 55.758 56.100 -0.049 0.000 0.889 351 R CB 1.182 31.425 30.300 -0.094 0.000 1.123 351 R HN 0.428 nan 8.270 nan 0.000 0.455 352 V N 4.170 123.966 119.914 -0.197 0.000 3.049 352 V HA 0.511 4.629 4.120 -0.003 0.000 0.309 352 V C -1.438 174.448 176.094 -0.346 0.000 1.148 352 V CA -0.747 61.446 62.300 -0.179 0.000 0.990 352 V CB 2.087 33.901 31.823 -0.014 0.000 1.039 352 V HN 0.574 nan 8.190 nan 0.000 0.430 353 F N 4.048 124.014 119.950 0.026 0.000 2.411 353 F HA 0.594 5.119 4.527 -0.002 0.000 0.352 353 F C 0.283 176.082 175.800 -0.002 0.000 1.123 353 F CA -0.592 57.410 58.000 0.003 0.000 1.044 353 F CB 1.290 40.302 39.000 0.020 0.000 1.135 353 F HN 0.158 nan 8.300 nan 0.000 0.461 354 I N 2.672 123.302 120.570 0.100 0.000 2.325 354 I HA 0.243 4.412 4.170 -0.003 0.000 0.291 354 I C 0.074 176.232 176.117 0.069 0.000 1.019 354 I CA -0.196 61.104 61.300 0.000 0.000 1.302 354 I CB 1.176 38.985 38.000 -0.317 0.000 1.401 354 I HN 0.469 nan 8.210 nan 0.000 0.485 355 S N 8.261 124.029 115.700 0.115 0.000 2.552 355 S HA 0.535 5.003 4.470 -0.003 0.000 0.314 355 S C -2.607 172.066 174.600 0.122 0.000 1.099 355 S CA -1.648 56.614 58.200 0.102 0.000 1.070 355 S CB 1.334 64.589 63.200 0.091 0.000 0.998 355 S HN 0.195 nan 8.310 nan 0.000 0.474 356 P HA 0.271 nan 4.420 nan 0.000 0.271 356 P C 0.023 177.399 177.300 0.127 0.000 1.216 356 P CA -0.310 62.883 63.100 0.154 0.000 0.771 356 P CB 0.416 32.208 31.700 0.154 0.000 0.864 357 N N 0.385 119.164 118.700 0.132 0.000 2.412 357 N HA 0.037 4.775 4.740 -0.003 0.000 0.184 357 N C 0.051 175.618 175.510 0.095 0.000 1.101 357 N CA 0.705 53.814 53.050 0.098 0.000 0.881 357 N CB 0.153 38.691 38.487 0.085 0.000 0.969 357 N HN 0.446 nan 8.380 nan 0.000 0.459 358 T N -0.749 113.884 114.554 0.132 0.000 2.816 358 T HA 0.212 4.560 4.350 -0.003 0.000 0.299 358 T C -1.102 173.670 174.700 0.120 0.000 1.230 358 T CA -0.913 61.259 62.100 0.119 0.000 1.007 358 T CB 1.779 70.733 68.868 0.144 0.000 1.289 358 T HN -0.192 nan 8.240 nan 0.000 0.508 359 D N 1.294 121.739 120.400 0.075 0.000 2.493 359 D HA 0.239 4.877 4.640 -0.003 0.000 0.240 359 D C -0.255 176.072 176.300 0.046 0.000 1.142 359 D CA 0.435 54.469 54.000 0.057 0.000 0.872 359 D CB 0.312 41.129 40.800 0.028 0.000 1.173 359 D HN 0.370 nan 8.370 nan 0.000 0.467 360 I N 2.431 123.024 120.570 0.038 0.000 2.382 360 I HA 0.215 4.383 4.170 -0.003 0.000 0.286 360 I C -0.313 175.865 176.117 0.102 0.000 1.002 360 I CA -1.049 60.176 61.300 -0.125 0.000 1.135 360 I CB 1.023 38.902 38.000 -0.200 0.000 1.288 360 I HN 0.133 nan 8.210 nan 0.000 0.448 361 F N 7.336 127.206 119.950 -0.134 0.000 2.404 361 F HA 0.502 5.027 4.527 -0.003 0.000 0.345 361 F C -1.023 174.761 175.800 -0.027 0.000 1.110 361 F CA -0.585 57.420 58.000 0.009 0.000 1.130 361 F CB 0.616 39.595 39.000 -0.035 0.000 1.129 361 F HN 0.170 nan 8.300 nan 0.000 0.500 362 F N 7.804 127.178 119.950 -0.960 0.000 2.308 362 F HA 0.397 4.923 4.527 -0.002 0.000 0.370 362 F C -2.031 173.137 175.800 -1.053 0.000 1.100 362 F CA -2.982 54.563 58.000 -0.758 0.000 1.108 362 F CB 0.266 39.010 39.000 -0.426 0.000 1.293 362 F HN 0.332 nan 8.300 nan 0.000 0.478 363 P HA 0.043 nan 4.420 nan 0.000 0.269 363 P C 0.110 177.314 177.300 -0.161 0.000 1.217 363 P CA -0.054 62.832 63.100 -0.356 0.000 0.783 363 P CB 1.025 32.677 31.700 -0.079 0.000 0.898 364 I N 3.096 123.632 120.570 -0.057 0.000 2.741 364 I HA 0.004 4.172 4.170 -0.003 0.000 0.288 364 I C -1.352 174.760 176.117 -0.009 0.000 1.192 364 I CA -1.342 59.947 61.300 -0.017 0.000 1.426 364 I CB -0.739 37.271 38.000 0.017 0.000 1.367 364 I HN 0.229 nan 8.210 nan 0.000 0.563 365 P HA 0.066 nan 4.420 nan 0.000 0.267 365 P C -0.747 176.559 177.300 0.010 0.000 1.205 365 P CA -0.206 62.896 63.100 0.003 0.000 0.765 365 P CB 0.597 32.303 31.700 0.011 0.000 0.828 366 R N 2.665 123.171 120.500 0.010 0.000 2.393 366 R HA 0.201 4.540 4.340 -0.003 0.000 0.315 366 R C -0.214 176.094 176.300 0.014 0.000 0.952 366 R CA -0.399 55.709 56.100 0.014 0.000 0.842 366 R CB 0.367 30.677 30.300 0.016 0.000 1.163 366 R HN 0.404 nan 8.270 nan 0.000 0.450 367 E N 3.402 123.611 120.200 0.015 0.000 2.228 367 E HA -0.328 4.020 4.350 -0.003 0.000 0.213 367 E C -0.714 175.896 176.600 0.016 0.000 1.282 367 E CA 0.897 57.306 56.400 0.015 0.000 0.707 367 E CB -1.143 28.566 29.700 0.014 0.000 1.150 367 E HN 0.938 nan 8.360 nan 0.000 0.362 368 N N -0.682 118.029 118.700 0.018 0.000 2.741 368 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 368 N C -0.568 174.954 175.510 0.020 0.000 1.115 368 N CA 1.831 54.895 53.050 0.022 0.000 0.724 368 N CB -0.417 38.084 38.487 0.023 0.000 1.090 368 N HN 0.663 nan 8.380 nan 0.000 0.558 369 E N -0.358 119.851 120.200 0.015 0.000 2.256 369 E HA 0.596 4.945 4.350 -0.003 0.000 0.268 369 E C -1.377 175.221 176.600 -0.004 0.000 0.877 369 E CA -0.785 55.620 56.400 0.010 0.000 0.757 369 E CB 1.674 31.382 29.700 0.012 0.000 1.183 369 E HN -0.007 nan 8.360 nan 0.000 0.418 370 V N 5.734 125.636 119.914 -0.019 0.000 2.483 370 V HA 0.388 4.506 4.120 -0.003 0.000 0.297 370 V C -0.303 175.734 176.094 -0.095 0.000 1.027 370 V CA -0.622 61.641 62.300 -0.061 0.000 0.855 370 V CB 1.462 33.244 31.823 -0.069 0.000 0.995 370 V HN 0.670 nan 8.190 nan 0.000 0.424 371 I N 4.741 125.260 120.570 -0.086 0.000 2.287 371 I HA 0.505 4.673 4.170 -0.003 0.000 0.290 371 I C 0.941 176.959 176.117 -0.164 0.000 1.069 371 I CA -0.127 61.127 61.300 -0.076 0.000 1.237 371 I CB 1.189 39.187 38.000 -0.003 0.000 1.418 371 I HN 0.704 nan 8.210 nan 0.000 0.481 372 A N 6.236 128.876 122.820 -0.300 0.000 2.445 372 A HA 0.319 4.638 4.320 -0.003 0.000 0.242 372 A C 0.018 177.352 177.584 -0.417 0.000 1.075 372 A CA -0.074 51.615 52.037 -0.580 0.000 0.777 372 A CB 0.279 18.723 19.000 -0.926 0.000 1.013 372 A HN 0.731 nan 8.150 nan 0.000 0.493 373 E N 0.107 120.050 120.200 -0.428 0.000 2.187 373 E HA 0.462 4.810 4.350 -0.003 0.000 0.268 373 E C -1.740 174.610 176.600 -0.417 0.000 0.896 373 E CA -0.158 56.117 56.400 -0.208 0.000 0.766 373 E CB 1.497 31.250 29.700 0.088 0.000 1.142 373 E HN 0.504 nan 8.360 nan 0.000 0.408 374 F N 3.275 123.074 119.950 -0.252 0.000 2.313 374 F HA 0.189 4.715 4.527 -0.003 0.000 0.369 374 F C -0.116 175.591 175.800 -0.155 0.000 1.109 374 F CA -0.932 56.887 58.000 -0.303 0.000 1.132 374 F CB 0.594 39.188 39.000 -0.677 0.000 1.291 374 F HN 0.237 nan 8.300 nan 0.000 0.496 375 L N 4.119 125.374 121.223 0.054 0.000 2.451 375 L HA 0.213 4.551 4.340 -0.003 0.000 0.272 375 L C 0.534 177.447 176.870 0.072 0.000 1.258 375 L CA -0.020 54.855 54.840 0.059 0.000 1.132 375 L CB -1.799 40.273 42.059 0.022 0.000 1.361 375 L HN 0.673 nan 8.230 nan 0.000 0.438 376 K N 0.000 120.463 120.400 0.105 0.000 2.780 376 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 376 K CA 0.000 56.344 56.287 0.095 0.000 0.838 376 K CB 0.000 32.577 32.500 0.128 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543