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 3oue_1_A DATA FIRST_RESID 161 DATA SEQUENCE MTPPKTVNFK MKGVADAAFS HEFHLGMYKC NECHTKLFAY KAGAKRFTMA DATA SEQUENCE DMDKGKSCGA CHNGKDAFSS ASDCGKCHPG LKPAKLTYKT SVGEAYFDHD DATA SEQUENCE IHLSMFKCAD CHTKVFKYRK GSAPATMADM EKGKSCGVCH NGKDAFSVAD DATA SEQUENCE DCVKCHNM 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 161 M HA 0.000 nan 4.480 nan 0.000 0.227 161 M C 0.000 176.286 176.300 -0.024 0.000 1.140 161 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 161 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 162 T N 1.241 115.779 114.554 -0.026 0.000 2.925 162 T HA 0.849 5.016 4.350 -0.305 0.000 0.285 162 T C -2.525 172.154 174.700 -0.034 0.000 1.021 162 T CA -1.312 60.775 62.100 -0.022 0.000 1.042 162 T CB 0.979 69.838 68.868 -0.016 0.000 1.037 162 T HN 0.383 nan 8.240 nan 0.000 0.481 163 P HA 0.237 nan 4.420 nan 0.000 0.270 163 P C -2.298 174.952 177.300 -0.084 0.000 1.227 163 P CA -0.976 62.099 63.100 -0.042 0.000 0.788 163 P CB -0.460 31.235 31.700 -0.009 0.000 0.926 164 P HA 0.001 nan 4.420 nan 0.000 0.266 164 P C -0.408 176.785 177.300 -0.178 0.000 1.195 164 P CA 0.184 63.089 63.100 -0.327 0.000 0.768 164 P CB 0.570 31.761 31.700 -0.849 0.000 0.838 165 K N 0.991 121.372 120.400 -0.032 0.000 2.127 165 K HA 0.384 4.521 4.320 -0.305 0.000 0.240 165 K C -0.133 176.611 176.600 0.239 0.000 1.024 165 K CA -0.816 55.522 56.287 0.084 0.000 0.918 165 K CB -0.118 32.412 32.500 0.050 0.000 1.108 165 K HN 0.200 nan 8.250 nan 0.000 0.485 166 T N 1.188 115.840 114.554 0.163 0.000 2.928 166 T HA 0.105 4.272 4.350 -0.305 0.000 0.305 166 T C -0.150 174.643 174.700 0.155 0.000 1.035 166 T CA -0.445 61.745 62.100 0.151 0.000 1.145 166 T CB 0.396 69.310 68.868 0.076 0.000 0.963 166 T HN 0.324 nan 8.240 nan 0.000 0.545 167 V N 5.155 125.186 119.914 0.195 0.000 2.472 167 V HA 0.354 4.291 4.120 -0.305 0.000 0.290 167 V C 0.185 176.295 176.094 0.026 0.000 1.037 167 V CA -1.006 61.337 62.300 0.072 0.000 0.908 167 V CB 1.400 33.243 31.823 0.034 0.000 0.985 167 V HN 0.776 nan 8.190 nan 0.000 0.454 168 N N 3.491 122.126 118.700 -0.108 0.000 2.392 168 N HA 0.495 5.052 4.740 -0.305 0.000 0.283 168 N C -1.221 174.188 175.510 -0.168 0.000 1.003 168 N CA -0.289 52.745 53.050 -0.026 0.000 0.892 168 N CB 1.771 40.259 38.487 0.001 0.000 1.193 168 N HN 0.446 nan 8.380 nan 0.000 0.487 169 F N 1.683 121.642 119.950 0.015 0.000 2.334 169 F HA 0.288 4.602 4.527 -0.355 0.000 0.367 169 F C 0.852 176.671 175.800 0.031 0.000 1.115 169 F CA -0.708 57.305 58.000 0.021 0.000 1.116 169 F CB 0.924 39.929 39.000 0.008 0.000 1.230 169 F HN -0.076 nan 8.300 nan 0.000 0.484 170 K N 4.935 125.417 120.400 0.137 0.000 2.285 170 K HA 0.481 4.618 4.320 -0.305 0.000 0.286 170 K C -0.686 175.981 176.600 0.112 0.000 1.072 170 K CA -0.302 56.047 56.287 0.103 0.000 0.913 170 K CB 1.309 33.840 32.500 0.053 0.000 1.067 170 K HN 0.549 nan 8.250 nan 0.000 0.479 171 M N 2.188 121.853 119.600 0.109 0.000 2.321 171 M HA 0.232 4.529 4.480 -0.305 0.000 0.315 171 M C -0.361 175.975 176.300 0.060 0.000 1.052 171 M CA -0.811 54.542 55.300 0.089 0.000 0.936 171 M CB 1.784 34.446 32.600 0.102 0.000 1.639 171 M HN 0.113 nan 8.290 nan 0.000 0.433 172 K N 1.355 121.782 120.400 0.044 0.000 2.297 172 K HA 0.635 4.772 4.320 -0.305 0.000 0.286 172 K C 0.996 177.611 176.600 0.025 0.000 1.053 172 K CA 1.199 57.505 56.287 0.032 0.000 0.940 172 K CB 0.210 32.726 32.500 0.026 0.000 1.019 172 K HN 0.763 nan 8.250 nan 0.000 0.475 173 G N 1.850 110.662 108.800 0.021 0.000 2.241 173 G HA2 -0.220 3.557 3.960 -0.305 0.000 0.244 173 G HA3 -0.220 3.557 3.960 -0.305 0.000 0.244 173 G C -0.347 174.556 174.900 0.005 0.000 0.998 173 G CA 0.184 45.293 45.100 0.014 0.000 0.621 173 G HN 0.541 nan 8.290 nan 0.000 0.519 174 V N 1.050 120.969 119.914 0.008 0.000 2.715 174 V HA 0.843 4.780 4.120 -0.305 0.000 0.310 174 V C 0.805 176.905 176.094 0.010 0.000 1.054 174 V CA -0.548 61.741 62.300 -0.018 0.000 0.928 174 V CB 1.724 33.535 31.823 -0.020 0.000 1.007 174 V HN 1.254 nan 8.190 nan 0.000 0.437 175 A N 2.242 125.048 122.820 -0.023 0.000 2.477 175 A HA 0.305 4.442 4.320 -0.305 0.000 0.246 175 A C 0.147 177.840 177.584 0.182 0.000 1.078 175 A CA -0.292 51.771 52.037 0.044 0.000 0.770 175 A CB -0.226 18.773 19.000 -0.002 0.000 1.011 175 A HN 0.848 nan 8.150 nan 0.000 0.494 176 D N 0.691 121.183 120.400 0.153 0.000 2.400 176 D HA 0.399 4.856 4.640 -0.305 0.000 0.238 176 D C 0.452 176.851 176.300 0.165 0.000 1.157 176 D CA 1.140 55.242 54.000 0.170 0.000 0.889 176 D CB 0.930 41.799 40.800 0.114 0.000 1.199 176 D HN 0.706 nan 8.370 nan 0.000 0.436 177 A N 0.181 123.046 122.820 0.075 0.000 2.350 177 A HA 0.795 4.932 4.320 -0.305 0.000 0.318 177 A C -0.844 176.797 177.584 0.095 0.000 1.132 177 A CA -0.461 51.465 52.037 -0.186 0.000 0.811 177 A CB 1.675 20.338 19.000 -0.560 0.000 1.313 177 A HN 0.578 nan 8.150 nan 0.000 0.454 178 A N -0.039 122.806 122.820 0.042 0.000 2.498 178 A HA 0.789 4.926 4.320 -0.305 0.000 0.298 178 A C -1.464 176.246 177.584 0.210 0.000 1.075 178 A CA -0.381 51.762 52.037 0.177 0.000 0.714 178 A CB 1.134 20.182 19.000 0.079 0.000 1.299 178 A HN 1.685 nan 8.150 nan 0.000 0.407 179 F N 1.473 121.495 119.950 0.120 0.000 2.539 179 F HA 0.652 5.057 4.527 -0.203 0.000 0.318 179 F C -0.123 175.700 175.800 0.038 0.000 1.135 179 F CA -0.369 57.650 58.000 0.031 0.000 0.915 179 F CB 2.218 41.214 39.000 -0.007 0.000 1.176 179 F HN 0.465 nan 8.300 nan 0.000 0.440 180 S N 4.439 119.720 115.700 -0.699 0.000 2.420 180 S HA 0.267 4.554 4.470 -0.305 0.000 0.313 180 S C 0.656 174.876 174.600 -0.635 0.000 1.079 180 S CA -0.187 57.765 58.200 -0.414 0.000 1.104 180 S CB 0.224 63.374 63.200 -0.082 0.000 0.969 180 S HN 0.902 nan 8.310 nan 0.000 0.471 181 H N 2.876 121.755 119.070 -0.319 0.000 2.326 181 H HA -0.018 4.351 4.556 -0.311 0.000 0.301 181 H C 2.011 177.360 175.328 0.036 0.000 1.081 181 H CA 2.152 58.158 56.048 -0.070 0.000 1.334 181 H CB 0.166 29.999 29.762 0.119 0.000 1.385 181 H HN 0.797 nan 8.280 nan 0.000 0.504 182 E N -0.007 120.294 120.200 0.167 0.000 2.070 182 E HA -0.254 3.913 4.350 -0.305 0.000 0.197 182 E C 1.854 178.511 176.600 0.094 0.000 1.004 182 E CA 1.373 57.845 56.400 0.120 0.000 0.805 182 E CB -0.201 29.555 29.700 0.094 0.000 0.744 182 E HN 0.421 nan 8.360 nan 0.000 0.451 183 F N 0.770 120.707 119.950 -0.022 0.000 2.075 183 F HA -0.197 4.142 4.527 -0.313 0.000 0.297 183 F C 2.077 177.825 175.800 -0.087 0.000 1.113 183 F CA 2.305 60.259 58.000 -0.077 0.000 1.218 183 F CB -0.399 38.519 39.000 -0.137 0.000 0.984 183 F HN 0.139 nan 8.300 nan 0.000 0.472 184 H N -0.206 118.877 119.070 0.022 0.000 2.457 184 H HA -0.008 4.380 4.556 -0.280 0.000 0.294 184 H C 2.121 177.503 175.328 0.090 0.000 1.064 184 H CA 1.465 57.571 56.048 0.097 0.000 1.330 184 H CB -0.375 29.561 29.762 0.290 0.000 1.395 184 H HN 0.286 nan 8.280 nan 0.000 0.541 185 L N -0.289 121.037 121.223 0.172 0.000 2.456 185 L HA -0.028 4.129 4.340 -0.305 0.000 0.224 185 L C 2.332 179.197 176.870 -0.009 0.000 1.148 185 L CA 0.686 55.610 54.840 0.140 0.000 0.825 185 L CB -0.146 42.003 42.059 0.150 0.000 0.937 185 L HN 0.387 nan 8.230 nan 0.000 0.450 186 G N -0.899 107.812 108.800 -0.148 0.000 2.650 186 G HA2 -0.088 3.689 3.960 -0.305 0.000 0.214 186 G HA3 -0.088 3.689 3.960 -0.305 0.000 0.214 186 G C 1.416 176.151 174.900 -0.274 0.000 1.136 186 G CA 0.182 45.149 45.100 -0.223 0.000 0.789 186 G HN 0.303 nan 8.290 nan 0.000 0.536 187 M N -1.878 117.525 119.600 -0.329 0.000 2.447 187 M HA 0.347 4.644 4.480 -0.305 0.000 0.255 187 M C -0.370 175.563 176.300 -0.612 0.000 1.289 187 M CA 0.199 55.169 55.300 -0.551 0.000 1.128 187 M CB 1.066 33.161 32.600 -0.842 0.000 1.540 187 M HN 0.063 nan 8.290 nan 0.000 0.557 188 Y N 1.003 121.325 120.300 0.036 0.000 2.602 188 Y HA 0.497 4.881 4.550 -0.277 0.000 0.342 188 Y C -0.354 175.604 175.900 0.096 0.000 1.029 188 Y CA -1.467 56.678 58.100 0.075 0.000 1.080 188 Y CB 1.086 39.615 38.460 0.115 0.000 1.284 188 Y HN -0.114 nan 8.280 nan 0.000 0.485 189 K N -0.882 119.691 120.400 0.287 0.000 2.166 189 K HA 0.469 4.606 4.320 -0.305 0.000 0.245 189 K C 0.001 176.749 176.600 0.246 0.000 0.967 189 K CA -0.674 55.740 56.287 0.212 0.000 0.863 189 K CB 1.245 33.837 32.500 0.153 0.000 1.107 189 K HN 0.719 nan 8.250 nan 0.000 0.436 190 C N 1.135 120.588 119.300 0.255 0.000 2.363 190 C HA -0.220 4.057 4.460 -0.305 0.000 0.274 190 C C 2.136 177.304 174.990 0.297 0.000 1.183 190 C CA 1.631 60.852 59.018 0.338 0.000 1.771 190 C CB -1.690 26.260 27.740 0.349 0.000 2.059 190 C HN 1.107 nan 8.230 nan 0.000 0.455 191 N N 1.484 120.315 118.700 0.219 0.000 2.609 191 N HA -0.118 4.439 4.740 -0.305 0.000 0.190 191 N C 1.032 176.592 175.510 0.083 0.000 1.157 191 N CA 1.064 54.207 53.050 0.155 0.000 0.918 191 N CB -0.988 37.576 38.487 0.127 0.000 0.978 191 N HN 0.651 nan 8.380 nan 0.000 0.448 192 E N -1.061 119.188 120.200 0.082 0.000 2.435 192 E HA 0.072 4.239 4.350 -0.305 0.000 0.195 192 E C 0.447 176.987 176.600 -0.100 0.000 1.029 192 E CA 0.399 56.799 56.400 -0.000 0.000 0.865 192 E CB 0.109 29.831 29.700 0.038 0.000 0.833 192 E HN 0.492 nan 8.360 nan 0.000 0.510 193 C N -0.792 118.459 119.300 -0.082 0.000 3.276 193 C HA 0.176 4.453 4.460 -0.305 0.000 0.512 193 C C 0.509 175.340 174.990 -0.265 0.000 1.376 193 C CA -0.408 58.509 59.018 -0.169 0.000 2.319 193 C CB 0.109 27.734 27.740 -0.191 0.000 3.330 193 C HN 0.308 nan 8.230 nan 0.000 0.596 194 H N 1.526 120.548 119.070 -0.079 0.000 2.476 194 H HA 0.296 4.727 4.556 -0.209 0.000 0.328 194 H C 0.502 175.719 175.328 -0.186 0.000 1.073 194 H CA 0.534 56.405 56.048 -0.296 0.000 1.229 194 H CB 1.403 30.701 29.762 -0.773 0.000 1.432 194 H HN 0.329 nan 8.280 nan 0.000 0.477 195 T N -0.802 113.724 114.554 -0.047 0.000 3.134 195 T HA 0.030 4.197 4.350 -0.305 0.000 0.260 195 T C 1.440 176.085 174.700 -0.092 0.000 1.027 195 T CA -0.520 61.532 62.100 -0.079 0.000 0.913 195 T CB 0.189 69.038 68.868 -0.031 0.000 1.046 195 T HN 0.566 nan 8.240 nan 0.000 0.553 196 K N 1.368 121.700 120.400 -0.113 0.000 2.057 196 K HA 0.078 4.215 4.320 -0.305 0.000 0.206 196 K C 1.801 178.245 176.600 -0.259 0.000 1.050 196 K CA 0.882 57.083 56.287 -0.143 0.000 0.935 196 K CB -0.472 31.954 32.500 -0.124 0.000 0.715 196 K HN 0.348 nan 8.250 nan 0.000 0.439 197 L N -0.627 120.367 121.223 -0.382 0.000 2.168 197 L HA 0.236 4.393 4.340 -0.305 0.000 0.203 197 L C 0.319 176.509 176.870 -1.133 0.000 1.078 197 L CA 0.235 54.599 54.840 -0.793 0.000 0.780 197 L CB 0.130 41.677 42.059 -0.853 0.000 0.939 197 L HN 0.039 nan 8.230 nan 0.000 0.451 198 F N -1.120 118.658 119.950 -0.286 0.000 2.613 198 F HA 0.648 5.016 4.527 -0.265 0.000 0.310 198 F C 0.209 175.969 175.800 -0.067 0.000 1.085 198 F CA -1.086 56.799 58.000 -0.192 0.000 0.945 198 F CB 1.129 39.948 39.000 -0.301 0.000 1.298 198 F HN -0.268 nan 8.300 nan 0.000 0.455 199 A N 0.383 123.331 122.820 0.212 0.000 2.257 199 A HA 0.506 4.643 4.320 -0.305 0.000 0.289 199 A C -0.567 177.128 177.584 0.185 0.000 1.095 199 A CA -0.207 51.919 52.037 0.149 0.000 0.836 199 A CB 0.220 19.295 19.000 0.125 0.000 1.111 199 A HN 0.811 nan 8.150 nan 0.000 0.497 200 Y N -0.224 120.155 120.300 0.133 0.000 2.482 200 Y HA 0.181 4.596 4.550 -0.225 0.000 0.270 200 Y C 1.159 177.065 175.900 0.010 0.000 1.152 200 Y CA 0.638 58.727 58.100 -0.017 0.000 1.292 200 Y CB 0.019 38.426 38.460 -0.088 0.000 1.070 200 Y HN 0.633 nan 8.280 nan 0.000 0.528 201 K N 0.004 120.514 120.400 0.184 0.000 2.087 201 K HA 0.535 4.672 4.320 -0.305 0.000 0.255 201 K C 1.044 177.697 176.600 0.088 0.000 0.988 201 K CA 0.153 56.508 56.287 0.113 0.000 0.915 201 K CB 1.275 33.829 32.500 0.089 0.000 1.043 201 K HN -0.019 nan 8.250 nan 0.000 0.457 202 A N 2.420 125.274 122.820 0.057 0.000 2.264 202 A HA 0.113 4.250 4.320 -0.305 0.000 0.207 202 A C 0.813 178.419 177.584 0.037 0.000 1.196 202 A CA 0.583 52.643 52.037 0.038 0.000 0.778 202 A CB -0.889 18.124 19.000 0.021 0.000 0.779 202 A HN 0.714 nan 8.150 nan 0.000 0.483 203 G N 0.135 108.965 108.800 0.049 0.000 2.354 203 G HA2 0.485 4.262 3.960 -0.305 0.000 0.266 203 G HA3 0.485 4.262 3.960 -0.305 0.000 0.266 203 G C 0.324 175.254 174.900 0.050 0.000 1.242 203 G CA 0.257 45.382 45.100 0.042 0.000 0.923 203 G HN 0.671 nan 8.290 nan 0.000 0.476 204 A N 3.042 125.882 122.820 0.034 0.000 2.346 204 A HA 0.671 4.808 4.320 -0.305 0.000 0.252 204 A C 0.825 178.422 177.584 0.022 0.000 1.089 204 A CA -0.214 51.847 52.037 0.040 0.000 0.797 204 A CB 0.586 19.600 19.000 0.023 0.000 1.047 204 A HN 0.686 nan 8.150 nan 0.000 0.494 205 K N 0.624 121.036 120.400 0.020 0.000 3.199 205 K HA 0.076 4.213 4.320 -0.305 0.000 0.181 205 K C -0.730 175.716 176.600 -0.257 0.000 1.067 205 K CA -0.621 55.605 56.287 -0.101 0.000 1.021 205 K CB 0.425 32.924 32.500 -0.002 0.000 0.688 205 K HN 0.651 nan 8.250 nan 0.000 0.415 206 R N 0.582 121.024 120.500 -0.096 0.000 2.543 206 R HA -0.097 4.060 4.340 -0.305 0.000 0.280 206 R C -0.174 175.981 176.300 -0.241 0.000 0.885 206 R CA 1.147 57.225 56.100 -0.037 0.000 1.130 206 R CB -0.385 29.912 30.300 -0.005 0.000 0.871 206 R HN 0.073 nan 8.270 nan 0.000 0.424 207 F N -0.560 119.419 119.950 0.049 0.000 2.575 207 F HA 0.377 4.717 4.527 -0.311 0.000 0.330 207 F C 1.084 176.885 175.800 0.002 0.000 1.056 207 F CA -0.487 57.519 58.000 0.009 0.000 0.964 207 F CB 1.739 40.730 39.000 -0.014 0.000 1.258 207 F HN 0.468 nan 8.300 nan 0.000 0.484 208 T N -1.615 113.069 114.554 0.216 0.000 2.949 208 T HA 0.296 4.463 4.350 -0.305 0.000 0.287 208 T C 0.747 175.503 174.700 0.092 0.000 1.034 208 T CA -0.865 61.303 62.100 0.112 0.000 1.018 208 T CB 1.163 70.074 68.868 0.072 0.000 1.135 208 T HN 0.430 nan 8.240 nan 0.000 0.532 209 M N 0.550 120.182 119.600 0.053 0.000 2.460 209 M HA 0.089 4.386 4.480 -0.305 0.000 0.263 209 M C 2.414 178.733 176.300 0.032 0.000 1.071 209 M CA 1.199 56.518 55.300 0.032 0.000 1.096 209 M CB -1.983 30.632 32.600 0.024 0.000 1.408 209 M HN 0.922 nan 8.290 nan 0.000 0.463 210 A N 0.560 123.406 122.820 0.043 0.000 1.872 210 A HA -0.131 4.006 4.320 -0.305 0.000 0.214 210 A C 1.821 179.430 177.584 0.043 0.000 1.187 210 A CA 1.574 53.635 52.037 0.039 0.000 0.614 210 A CB -0.576 18.448 19.000 0.039 0.000 0.826 210 A HN 0.342 nan 8.150 nan 0.000 0.442 211 D N -0.117 120.331 120.400 0.079 0.000 2.149 211 D HA -0.178 4.279 4.640 -0.305 0.000 0.198 211 D C 1.918 178.223 176.300 0.008 0.000 0.990 211 D CA 1.379 55.443 54.000 0.107 0.000 0.839 211 D CB -0.415 40.581 40.800 0.325 0.000 0.948 211 D HN 0.476 nan 8.370 nan 0.000 0.460 212 M N 0.344 119.933 119.600 -0.018 0.000 2.159 212 M HA -0.126 4.171 4.480 -0.305 0.000 0.263 212 M C 1.454 177.721 176.300 -0.055 0.000 1.063 212 M CA 1.107 56.358 55.300 -0.081 0.000 1.110 212 M CB -0.024 32.533 32.600 -0.072 0.000 1.374 212 M HN -0.076 nan 8.290 nan 0.000 0.411 213 D N 0.474 120.863 120.400 -0.019 0.000 2.219 213 D HA -0.104 4.353 4.640 -0.305 0.000 0.205 213 D C 1.094 177.384 176.300 -0.017 0.000 0.970 213 D CA 1.124 55.119 54.000 -0.008 0.000 0.851 213 D CB -0.111 40.696 40.800 0.011 0.000 0.943 213 D HN 0.387 nan 8.370 nan 0.000 0.488 214 K N 0.001 120.390 120.400 -0.019 0.000 2.551 214 K HA 0.205 4.342 4.320 -0.305 0.000 0.204 214 K C 0.961 177.531 176.600 -0.050 0.000 1.033 214 K CA 0.165 56.439 56.287 -0.021 0.000 1.187 214 K CB 0.491 32.990 32.500 -0.001 0.000 0.900 214 K HN 0.058 nan 8.250 nan 0.000 0.499 215 G N 1.643 110.398 108.800 -0.074 0.000 2.143 215 G HA2 -0.293 3.484 3.960 -0.305 0.000 0.248 215 G HA3 -0.293 3.484 3.960 -0.305 0.000 0.248 215 G C -0.233 174.556 174.900 -0.184 0.000 0.991 215 G CA 0.109 45.143 45.100 -0.111 0.000 0.689 215 G HN 0.290 nan 8.290 nan 0.000 0.522 216 K N -0.235 120.023 120.400 -0.236 0.000 2.221 216 K HA 0.740 4.877 4.320 -0.305 0.000 0.243 216 K C 0.930 177.155 176.600 -0.625 0.000 0.968 216 K CA 0.048 56.068 56.287 -0.445 0.000 0.846 216 K CB 1.895 34.139 32.500 -0.426 0.000 1.141 216 K HN 0.582 nan 8.250 nan 0.000 0.434 217 S N 0.110 115.252 115.700 -0.929 0.000 3.790 217 S HA -0.268 4.019 4.470 -0.305 0.000 0.628 217 S C 1.455 175.880 174.600 -0.292 0.000 2.348 217 S CA 1.136 58.875 58.200 -0.769 0.000 3.927 217 S CB -1.499 61.287 63.200 -0.689 0.000 0.236 217 S HN 0.823 nan 8.310 nan 0.000 0.953 218 C N 2.288 121.527 119.300 -0.102 0.000 2.409 218 C HA 0.133 4.410 4.460 -0.305 0.000 0.284 218 C C 2.744 177.733 174.990 -0.003 0.000 1.354 218 C CA 0.980 60.002 59.018 0.008 0.000 1.787 218 C CB -2.200 25.489 27.740 -0.083 0.000 1.900 218 C HN 0.971 nan 8.230 nan 0.000 0.520 219 G N 0.390 109.123 108.800 -0.112 0.000 2.509 219 G HA2 0.065 3.842 3.960 -0.305 0.000 0.218 219 G HA3 0.065 3.842 3.960 -0.305 0.000 0.218 219 G C 1.743 176.571 174.900 -0.121 0.000 1.124 219 G CA 0.800 45.841 45.100 -0.099 0.000 0.776 219 G HN 0.624 nan 8.290 nan 0.000 0.547 220 A N -0.656 122.061 122.820 -0.171 0.000 2.019 220 A HA 0.017 4.154 4.320 -0.305 0.000 0.219 220 A C 2.227 179.723 177.584 -0.147 0.000 1.164 220 A CA 1.783 53.714 52.037 -0.177 0.000 0.644 220 A CB -0.401 18.456 19.000 -0.238 0.000 0.805 220 A HN 0.446 nan 8.150 nan 0.000 0.449 221 C N -3.081 116.123 119.300 -0.159 0.000 2.878 221 C HA 0.255 4.532 4.460 -0.305 0.000 0.490 221 C C 0.850 175.668 174.990 -0.287 0.000 1.339 221 C CA -0.604 58.288 59.018 -0.209 0.000 2.353 221 C CB -0.646 26.941 27.740 -0.254 0.000 3.174 221 C HN 0.583 nan 8.230 nan 0.000 0.569 222 H N 3.675 122.659 119.070 -0.143 0.000 3.195 222 H HA 0.106 4.472 4.556 -0.316 0.000 0.241 222 H C 0.145 175.375 175.328 -0.164 0.000 1.823 222 H CA 0.544 56.443 56.048 -0.248 0.000 1.466 222 H CB -0.559 28.955 29.762 -0.413 0.000 1.819 222 H HN 0.703 nan 8.280 nan 0.000 0.575 223 N N -0.855 117.814 118.700 -0.052 0.000 2.241 223 N HA 0.113 4.670 4.740 -0.305 0.000 0.238 223 N C 1.368 176.887 175.510 0.015 0.000 1.244 223 N CA 0.174 53.214 53.050 -0.016 0.000 0.880 223 N CB 1.011 39.478 38.487 -0.032 0.000 1.179 223 N HN 0.371 nan 8.380 nan 0.000 0.513 224 G N -0.052 108.772 108.800 0.039 0.000 2.234 224 G HA2 -0.408 3.369 3.960 -0.305 0.000 0.260 224 G HA3 -0.408 3.369 3.960 -0.305 0.000 0.260 224 G C 0.956 175.890 174.900 0.057 0.000 0.987 224 G CA 0.972 46.117 45.100 0.074 0.000 0.625 224 G HN 0.443 nan 8.290 nan 0.000 0.532 225 K N -0.102 120.315 120.400 0.028 0.000 2.267 225 K HA 0.255 4.392 4.320 -0.305 0.000 0.213 225 K C 1.895 178.508 176.600 0.020 0.000 1.060 225 K CA 0.843 57.145 56.287 0.024 0.000 0.935 225 K CB -0.114 32.393 32.500 0.012 0.000 1.096 225 K HN 0.162 nan 8.250 nan 0.000 0.468 226 D N 0.587 120.985 120.400 -0.004 0.000 2.123 226 D HA 0.026 4.483 4.640 -0.305 0.000 0.200 226 D C 0.358 176.653 176.300 -0.009 0.000 0.976 226 D CA 1.037 55.035 54.000 -0.004 0.000 0.831 226 D CB 0.308 41.092 40.800 -0.027 0.000 0.974 226 D HN 0.220 nan 8.370 nan 0.000 0.469 227 A N -0.006 122.774 122.820 -0.067 0.000 2.594 227 A HA 0.472 4.609 4.320 -0.305 0.000 0.291 227 A C -0.833 176.774 177.584 0.039 0.000 1.105 227 A CA -0.931 51.068 52.037 -0.064 0.000 0.694 227 A CB 0.594 19.323 19.000 -0.452 0.000 1.291 227 A HN 0.063 nan 8.150 nan 0.000 0.410 228 F N 1.169 121.230 119.950 0.185 0.000 2.629 228 F HA 0.420 4.770 4.527 -0.295 0.000 0.369 228 F C 0.785 176.726 175.800 0.236 0.000 1.125 228 F CA 0.373 58.487 58.000 0.190 0.000 1.330 228 F CB 0.203 39.303 39.000 0.167 0.000 1.071 228 F HN 0.523 nan 8.300 nan 0.000 0.595 229 S N 2.156 118.002 115.700 0.243 0.000 2.537 229 S HA 0.088 4.375 4.470 -0.305 0.000 0.286 229 S C 1.195 175.852 174.600 0.096 0.000 1.299 229 S CA -0.249 58.023 58.200 0.120 0.000 1.067 229 S CB 0.058 63.344 63.200 0.145 0.000 0.864 229 S HN 0.998 nan 8.310 nan 0.000 0.494 230 S N 3.931 119.614 115.700 -0.027 0.000 2.660 230 S HA 0.120 4.407 4.470 -0.305 0.000 0.223 230 S C 1.438 176.075 174.600 0.062 0.000 0.963 230 S CA 0.211 58.388 58.200 -0.038 0.000 0.932 230 S CB -0.185 62.959 63.200 -0.094 0.000 0.775 230 S HN 0.845 nan 8.310 nan 0.000 0.531 231 A N 0.472 123.351 122.820 0.098 0.000 2.081 231 A HA 0.443 4.580 4.320 -0.305 0.000 0.214 231 A C 1.336 179.005 177.584 0.143 0.000 1.158 231 A CA 0.463 52.562 52.037 0.104 0.000 0.724 231 A CB -0.097 18.961 19.000 0.096 0.000 0.826 231 A HN 0.496 nan 8.150 nan 0.000 0.463 232 S N -1.226 114.588 115.700 0.191 0.000 2.810 232 S HA 0.476 4.763 4.470 -0.305 0.000 0.315 232 S C -1.280 173.449 174.600 0.215 0.000 1.138 232 S CA -0.254 58.065 58.200 0.199 0.000 0.889 232 S CB 0.722 64.037 63.200 0.192 0.000 1.236 232 S HN 0.345 nan 8.310 nan 0.000 0.548 233 D N 0.520 121.005 120.400 0.142 0.000 2.735 233 D HA -0.142 4.315 4.640 -0.305 0.000 0.235 233 D C 1.058 177.401 176.300 0.071 0.000 1.175 233 D CA 0.687 54.713 54.000 0.044 0.000 0.683 233 D CB -2.056 38.656 40.800 -0.147 0.000 1.008 233 D HN 0.497 nan 8.370 nan 0.000 0.416 234 C N -0.486 118.855 119.300 0.068 0.000 2.411 234 C HA -0.055 4.222 4.460 -0.305 0.000 0.279 234 C C 2.828 177.857 174.990 0.065 0.000 1.288 234 C CA 0.870 59.920 59.018 0.054 0.000 1.764 234 C CB -1.035 26.615 27.740 -0.150 0.000 1.974 234 C HN 0.695 nan 8.230 nan 0.000 0.498 235 G N 0.383 109.184 108.800 0.001 0.000 2.509 235 G HA2 -0.141 3.636 3.960 -0.305 0.000 0.218 235 G HA3 -0.141 3.636 3.960 -0.305 0.000 0.218 235 G C 1.713 176.594 174.900 -0.031 0.000 1.124 235 G CA 0.326 45.417 45.100 -0.015 0.000 0.776 235 G HN 0.645 nan 8.290 nan 0.000 0.547 236 K N -0.586 119.784 120.400 -0.051 0.000 2.155 236 K HA 0.014 4.151 4.320 -0.305 0.000 0.203 236 K C 2.100 178.683 176.600 -0.027 0.000 1.052 236 K CA 1.055 57.289 56.287 -0.089 0.000 0.948 236 K CB -0.045 32.314 32.500 -0.235 0.000 0.728 236 K HN 0.369 nan 8.250 nan 0.000 0.448 237 C N -0.773 118.525 119.300 -0.003 0.000 2.820 237 C HA 0.146 4.423 4.460 -0.305 0.000 0.323 237 C C 0.750 175.606 174.990 -0.223 0.000 1.279 237 C CA -0.450 58.499 59.018 -0.115 0.000 1.790 237 C CB -0.262 27.364 27.740 -0.190 0.000 2.328 237 C HN 0.341 nan 8.230 nan 0.000 0.579 238 H N 1.117 120.160 119.070 -0.044 0.000 2.680 238 H HA 0.165 4.540 4.556 -0.302 0.000 0.260 238 H C -1.863 173.435 175.328 -0.050 0.000 1.328 238 H CA -1.234 54.783 56.048 -0.052 0.000 1.269 238 H CB 0.568 30.274 29.762 -0.094 0.000 1.446 238 H HN 0.172 nan 8.280 nan 0.000 0.527 239 P HA -0.196 nan 4.420 nan 0.000 0.218 239 P C 1.777 179.088 177.300 0.019 0.000 1.154 239 P CA 1.681 64.792 63.100 0.018 0.000 0.872 239 P CB 0.159 31.868 31.700 0.015 0.000 0.790 240 G N -1.222 107.599 108.800 0.035 0.000 2.598 240 G HA2 -0.122 3.655 3.960 -0.305 0.000 0.215 240 G HA3 -0.122 3.655 3.960 -0.305 0.000 0.215 240 G C 1.006 175.898 174.900 -0.013 0.000 1.131 240 G CA 0.121 45.230 45.100 0.014 0.000 0.785 240 G HN 0.265 nan 8.290 nan 0.000 0.539 241 L N 0.452 121.661 121.223 -0.023 0.000 2.728 241 L HA 0.232 4.389 4.340 -0.305 0.000 0.235 241 L C 0.939 177.772 176.870 -0.063 0.000 1.197 241 L CA -0.281 54.507 54.840 -0.086 0.000 0.992 241 L CB 0.108 42.044 42.059 -0.205 0.000 1.263 241 L HN 0.018 nan 8.230 nan 0.000 0.484 242 K N 3.555 123.926 120.400 -0.047 0.000 2.383 242 K HA 0.197 4.334 4.320 -0.305 0.000 0.286 242 K C -2.123 174.404 176.600 -0.123 0.000 1.051 242 K CA -1.320 54.927 56.287 -0.067 0.000 0.974 242 K CB 0.939 33.410 32.500 -0.047 0.000 0.968 242 K HN -0.059 nan 8.250 nan 0.000 0.475 243 P HA 0.163 nan 4.420 nan 0.000 0.276 243 P C -1.294 175.833 177.300 -0.289 0.000 1.235 243 P CA -0.306 62.471 63.100 -0.540 0.000 0.772 243 P CB 1.317 32.657 31.700 -0.599 0.000 0.871 244 A N 3.012 125.744 122.820 -0.147 0.000 2.530 244 A HA 0.548 4.685 4.320 -0.305 0.000 0.288 244 A C -0.503 177.222 177.584 0.237 0.000 1.172 244 A CA -0.955 51.117 52.037 0.059 0.000 0.733 244 A CB 1.131 20.152 19.000 0.035 0.000 1.320 244 A HN 0.496 nan 8.150 nan 0.000 0.419 245 K N 0.993 121.476 120.400 0.138 0.000 2.349 245 K HA 0.449 4.586 4.320 -0.305 0.000 0.288 245 K C -1.090 175.604 176.600 0.157 0.000 1.058 245 K CA 0.016 56.380 56.287 0.129 0.000 0.953 245 K CB -0.072 32.464 32.500 0.060 0.000 0.997 245 K HN 0.531 nan 8.250 nan 0.000 0.477 246 L N 3.425 124.777 121.223 0.215 0.000 2.343 246 L HA 0.367 4.524 4.340 -0.305 0.000 0.275 246 L C -0.080 176.865 176.870 0.126 0.000 1.056 246 L CA -0.770 54.145 54.840 0.126 0.000 0.804 246 L CB 1.925 44.060 42.059 0.126 0.000 1.203 246 L HN 0.643 nan 8.230 nan 0.000 0.440 247 T N 1.089 115.610 114.554 -0.056 0.000 2.840 247 T HA 0.508 4.675 4.350 -0.305 0.000 0.287 247 T C -1.024 173.536 174.700 -0.233 0.000 0.991 247 T CA -0.445 61.637 62.100 -0.031 0.000 0.964 247 T CB 0.667 69.568 68.868 0.055 0.000 0.954 247 T HN 0.132 nan 8.240 nan 0.000 0.438 248 Y N 1.784 121.998 120.300 -0.143 0.000 2.360 248 Y HA 0.480 4.847 4.550 -0.305 0.000 0.337 248 Y C 0.681 176.510 175.900 -0.120 0.000 1.039 248 Y CA -1.224 56.812 58.100 -0.107 0.000 1.109 248 Y CB 1.107 39.505 38.460 -0.102 0.000 1.201 248 Y HN 0.160 nan 8.280 nan 0.000 0.458 249 K N 3.153 123.593 120.400 0.066 0.000 2.268 249 K HA 0.257 4.394 4.320 -0.305 0.000 0.276 249 K C -0.025 176.609 176.600 0.056 0.000 1.080 249 K CA -0.192 56.114 56.287 0.032 0.000 0.910 249 K CB 0.652 33.161 32.500 0.016 0.000 1.163 249 K HN 0.879 nan 8.250 nan 0.000 0.465 250 T N -2.170 112.417 114.554 0.054 0.000 2.948 250 T HA 0.167 4.334 4.350 -0.305 0.000 0.285 250 T C 1.301 176.021 174.700 0.034 0.000 1.019 250 T CA -0.601 61.534 62.100 0.059 0.000 1.013 250 T CB 1.229 70.158 68.868 0.102 0.000 1.117 250 T HN 0.322 nan 8.240 nan 0.000 0.533 251 S N -0.055 115.657 115.700 0.021 0.000 2.584 251 S HA -0.038 4.249 4.470 -0.305 0.000 0.240 251 S C 1.354 175.949 174.600 -0.008 0.000 0.975 251 S CA 0.554 58.757 58.200 0.005 0.000 0.949 251 S CB -1.037 62.162 63.200 -0.001 0.000 0.761 251 S HN 1.361 nan 8.310 nan 0.000 0.536 252 V N -3.786 116.121 119.914 -0.012 0.000 3.199 252 V HA 0.763 4.700 4.120 -0.305 0.000 0.331 252 V C 0.653 176.744 176.094 -0.004 0.000 1.446 252 V CA -0.174 62.105 62.300 -0.036 0.000 1.120 252 V CB -0.486 31.269 31.823 -0.114 0.000 1.051 252 V HN 0.804 nan 8.190 nan 0.000 0.495 253 G N 0.646 109.461 108.800 0.025 0.000 2.352 253 G HA2 -0.030 3.746 3.960 -0.305 0.000 0.324 253 G HA3 -0.030 3.746 3.960 -0.305 0.000 0.324 253 G C -0.950 173.970 174.900 0.034 0.000 1.249 253 G CA -0.402 44.721 45.100 0.038 0.000 1.053 253 G HN 0.474 nan 8.290 nan 0.000 0.492 254 E N 0.129 120.315 120.200 -0.023 0.000 2.301 254 E HA 0.558 4.725 4.350 -0.305 0.000 0.275 254 E C 0.324 176.677 176.600 -0.410 0.000 1.030 254 E CA 0.110 56.375 56.400 -0.224 0.000 0.852 254 E CB 1.612 31.119 29.700 -0.322 0.000 1.060 254 E HN 1.002 nan 8.360 nan 0.000 0.401 255 A N 3.064 125.585 122.820 -0.499 0.000 2.365 255 A HA 0.648 4.785 4.320 -0.305 0.000 0.318 255 A C -1.569 175.713 177.584 -0.503 0.000 1.091 255 A CA -0.573 51.132 52.037 -0.552 0.000 0.763 255 A CB 0.622 19.330 19.000 -0.487 0.000 1.248 255 A HN 0.552 nan 8.150 nan 0.000 0.442 256 Y N -0.346 119.972 120.300 0.030 0.000 2.598 256 Y HA 0.727 5.094 4.550 -0.305 0.000 0.340 256 Y C -0.754 175.253 175.900 0.179 0.000 1.038 256 Y CA -1.133 57.049 58.100 0.136 0.000 1.100 256 Y CB 1.936 40.434 38.460 0.062 0.000 1.281 256 Y HN 0.627 nan 8.280 nan 0.000 0.488 257 F N 1.476 121.572 119.950 0.244 0.000 2.671 257 F HA 0.378 4.721 4.527 -0.306 0.000 0.332 257 F C -1.469 174.380 175.800 0.082 0.000 1.189 257 F CA -1.084 56.968 58.000 0.087 0.000 0.988 257 F CB 1.231 40.223 39.000 -0.014 0.000 1.258 257 F HN 0.572 nan 8.300 nan 0.000 0.471 258 D N 3.912 123.896 120.400 -0.695 0.000 2.359 258 D HA 0.222 4.679 4.640 -0.305 0.000 0.230 258 D C 0.824 176.734 176.300 -0.651 0.000 1.118 258 D CA 0.045 53.770 54.000 -0.458 0.000 0.844 258 D CB 0.773 41.466 40.800 -0.180 0.000 1.059 258 D HN 0.683 nan 8.370 nan 0.000 0.493 259 H N 1.956 120.779 119.070 -0.413 0.000 2.321 259 H HA -0.109 4.265 4.556 -0.304 0.000 0.300 259 H C 1.114 176.450 175.328 0.012 0.000 1.087 259 H CA 1.633 57.613 56.048 -0.113 0.000 1.319 259 H CB 0.321 30.141 29.762 0.097 0.000 1.379 259 H HN 0.492 nan 8.280 nan 0.000 0.501 260 D N 0.354 120.830 120.400 0.126 0.000 2.133 260 D HA -0.182 4.275 4.640 -0.305 0.000 0.192 260 D C 2.206 178.538 176.300 0.054 0.000 1.001 260 D CA 1.307 55.354 54.000 0.079 0.000 0.844 260 D CB -0.398 40.420 40.800 0.031 0.000 0.944 260 D HN 0.414 nan 8.370 nan 0.000 0.447 261 I N 0.070 120.643 120.570 0.004 0.000 2.226 261 I HA -0.273 3.714 4.170 -0.305 0.000 0.245 261 I C 2.093 178.175 176.117 -0.057 0.000 1.100 261 I CA 1.252 62.520 61.300 -0.052 0.000 1.374 261 I CB -0.308 37.623 38.000 -0.115 0.000 1.057 261 I HN 0.075 nan 8.210 nan 0.000 0.413 262 H N 0.339 119.446 119.070 0.061 0.000 2.428 262 H HA 0.023 4.396 4.556 -0.305 0.000 0.296 262 H C 2.094 177.592 175.328 0.283 0.000 1.062 262 H CA 0.902 57.094 56.048 0.241 0.000 1.350 262 H CB -0.069 29.856 29.762 0.272 0.000 1.403 262 H HN 0.204 nan 8.280 nan 0.000 0.533 263 L N 0.603 122.009 121.223 0.305 0.000 2.549 263 L HA -0.105 4.052 4.340 -0.305 0.000 0.229 263 L C 1.901 178.843 176.870 0.121 0.000 1.158 263 L CA 1.060 56.043 54.840 0.238 0.000 0.842 263 L CB -0.333 41.845 42.059 0.198 0.000 0.952 263 L HN 0.365 nan 8.230 nan 0.000 0.452 264 S N -1.526 114.212 115.700 0.064 0.000 2.603 264 S HA 0.062 4.349 4.470 -0.305 0.000 0.220 264 S C 1.512 176.064 174.600 -0.079 0.000 0.967 264 S CA 0.159 58.355 58.200 -0.007 0.000 0.920 264 S CB 0.180 63.366 63.200 -0.023 0.000 0.773 264 S HN 0.443 nan 8.310 nan 0.000 0.529 265 M N -0.897 118.622 119.600 -0.136 0.000 2.279 265 M HA 0.453 4.749 4.480 -0.305 0.000 0.278 265 M C -0.794 175.099 176.300 -0.678 0.000 1.142 265 M CA 0.184 55.199 55.300 -0.475 0.000 1.119 265 M CB 0.862 33.010 32.600 -0.753 0.000 1.741 265 M HN 0.206 nan 8.290 nan 0.000 0.601 266 F N 0.301 120.313 119.950 0.103 0.000 2.631 266 F HA 0.555 4.899 4.527 -0.306 0.000 0.328 266 F C -0.142 175.735 175.800 0.128 0.000 1.067 266 F CA -1.096 56.972 58.000 0.114 0.000 0.969 266 F CB 1.173 40.256 39.000 0.138 0.000 1.332 266 F HN -0.333 nan 8.300 nan 0.000 0.490 267 K N -0.419 120.187 120.400 0.344 0.000 2.166 267 K HA 0.381 4.518 4.320 -0.305 0.000 0.245 267 K C 0.146 176.915 176.600 0.281 0.000 0.967 267 K CA -0.790 55.651 56.287 0.256 0.000 0.863 267 K CB 1.637 34.256 32.500 0.197 0.000 1.107 267 K HN 0.689 nan 8.250 nan 0.000 0.436 268 C N 1.024 120.494 119.300 0.283 0.000 2.385 268 C HA -0.237 4.040 4.460 -0.305 0.000 0.275 268 C C 2.568 177.745 174.990 0.313 0.000 1.199 268 C CA 1.683 60.916 59.018 0.358 0.000 1.782 268 C CB -1.164 26.795 27.740 0.364 0.000 2.068 268 C HN 0.963 nan 8.230 nan 0.000 0.471 269 A N 0.499 123.463 122.820 0.241 0.000 2.070 269 A HA -0.182 3.955 4.320 -0.305 0.000 0.220 269 A C 1.664 179.317 177.584 0.115 0.000 1.159 269 A CA 1.921 54.066 52.037 0.179 0.000 0.656 269 A CB -0.492 18.599 19.000 0.151 0.000 0.800 269 A HN 0.611 nan 8.150 nan 0.000 0.453 270 D N -1.178 119.297 120.400 0.125 0.000 2.310 270 D HA -0.055 4.402 4.640 -0.305 0.000 0.212 270 D C 1.406 177.664 176.300 -0.070 0.000 0.965 270 D CA 1.184 55.219 54.000 0.059 0.000 0.879 270 D CB -0.052 40.841 40.800 0.155 0.000 0.921 270 D HN 0.527 nan 8.370 nan 0.000 0.510 271 C N -1.186 118.066 119.300 -0.081 0.000 3.054 271 C HA 0.129 4.406 4.460 -0.305 0.000 0.527 271 C C 0.666 175.480 174.990 -0.294 0.000 1.347 271 C CA -0.386 58.511 59.018 -0.202 0.000 2.453 271 C CB 0.275 27.888 27.740 -0.211 0.000 3.406 271 C HN 0.255 nan 8.230 nan 0.000 0.562 272 H N 0.864 119.892 119.070 -0.071 0.000 2.489 272 H HA 0.244 4.618 4.556 -0.304 0.000 0.322 272 H C 0.495 175.786 175.328 -0.062 0.000 1.091 272 H CA 0.384 56.308 56.048 -0.207 0.000 1.291 272 H CB 1.664 31.056 29.762 -0.616 0.000 1.436 272 H HN 0.103 nan 8.280 nan 0.000 0.480 273 T N 2.083 116.674 114.554 0.061 0.000 3.054 273 T HA 0.050 4.217 4.350 -0.305 0.000 0.255 273 T C 1.454 176.118 174.700 -0.060 0.000 1.035 273 T CA -0.050 62.059 62.100 0.015 0.000 0.941 273 T CB 0.116 69.032 68.868 0.081 0.000 1.026 273 T HN 0.462 nan 8.240 nan 0.000 0.533 274 K N 0.492 120.842 120.400 -0.084 0.000 2.063 274 K HA -0.041 4.096 4.320 -0.305 0.000 0.208 274 K C 1.868 178.325 176.600 -0.238 0.000 1.048 274 K CA 1.477 57.687 56.287 -0.127 0.000 0.928 274 K CB -0.019 32.416 32.500 -0.110 0.000 0.713 274 K HN 0.247 nan 8.250 nan 0.000 0.442 275 V N -0.103 119.595 119.914 -0.360 0.000 2.521 275 V HA 0.047 3.984 4.120 -0.305 0.000 0.239 275 V C 0.671 176.216 176.094 -0.916 0.000 1.053 275 V CA 0.925 62.803 62.300 -0.705 0.000 1.073 275 V CB -0.136 31.145 31.823 -0.903 0.000 0.746 275 V HN 0.021 nan 8.190 nan 0.000 0.476 276 F N -0.633 119.126 119.950 -0.318 0.000 2.593 276 F HA 0.598 4.941 4.527 -0.306 0.000 0.320 276 F C 0.127 175.850 175.800 -0.129 0.000 1.060 276 F CA -1.046 56.791 58.000 -0.273 0.000 0.940 276 F CB 1.517 40.270 39.000 -0.411 0.000 1.268 276 F HN -0.258 nan 8.300 nan 0.000 0.475 277 K N 0.203 120.711 120.400 0.179 0.000 2.106 277 K HA 0.314 4.451 4.320 -0.305 0.000 0.246 277 K C -0.917 175.775 176.600 0.154 0.000 0.987 277 K CA -0.770 55.603 56.287 0.144 0.000 0.904 277 K CB 0.809 33.379 32.500 0.117 0.000 1.071 277 K HN 0.588 nan 8.250 nan 0.000 0.453 278 Y N 1.203 121.569 120.300 0.110 0.000 2.885 278 Y HA 0.051 4.420 4.550 -0.302 0.000 0.380 278 Y C 0.427 176.334 175.900 0.012 0.000 1.064 278 Y CA 0.118 58.184 58.100 -0.056 0.000 1.676 278 Y CB -0.079 38.266 38.460 -0.193 0.000 1.633 278 Y HN 0.081 nan 8.280 nan 0.000 0.473 279 R N 1.657 122.251 120.500 0.156 0.000 2.549 279 R HA 0.165 4.322 4.340 -0.305 0.000 0.291 279 R C -0.969 175.382 176.300 0.085 0.000 1.164 279 R CA -0.653 55.509 56.100 0.105 0.000 0.973 279 R CB 1.120 31.473 30.300 0.088 0.000 1.210 279 R HN 0.270 nan 8.270 nan 0.000 0.422 280 K N 1.331 121.763 120.400 0.053 0.000 2.380 280 K HA 0.133 4.270 4.320 -0.305 0.000 0.267 280 K C 0.720 177.336 176.600 0.028 0.000 0.990 280 K CA 1.705 58.002 56.287 0.016 0.000 0.946 280 K CB 0.331 32.783 32.500 -0.079 0.000 0.937 280 K HN 0.785 nan 8.250 nan 0.000 0.491 281 G N 1.384 110.224 108.800 0.066 0.000 2.189 281 G HA2 -0.367 3.410 3.960 -0.305 0.000 0.267 281 G HA3 -0.367 3.410 3.960 -0.305 0.000 0.267 281 G C 0.837 175.780 174.900 0.072 0.000 0.975 281 G CA 1.078 46.224 45.100 0.076 0.000 0.644 281 G HN 0.810 nan 8.290 nan 0.000 0.537 282 S N 0.172 115.918 115.700 0.076 0.000 2.380 282 S HA 0.292 4.579 4.470 -0.305 0.000 0.217 282 S C 1.621 176.252 174.600 0.053 0.000 1.036 282 S CA 1.826 60.064 58.200 0.062 0.000 1.050 282 S CB -0.298 62.945 63.200 0.071 0.000 1.016 282 S HN 1.959 nan 8.310 nan 0.000 0.419 283 A N 3.669 126.524 122.820 0.058 0.000 2.801 283 A HA 0.580 4.717 4.320 -0.305 0.000 0.344 283 A C -2.009 175.597 177.584 0.037 0.000 1.322 283 A CA -1.686 50.370 52.037 0.032 0.000 0.913 283 A CB -0.295 18.707 19.000 0.003 0.000 1.140 283 A HN 0.584 nan 8.150 nan 0.000 0.487 284 P HA 0.401 nan 4.420 nan 0.000 0.267 284 P C -0.305 176.996 177.300 0.002 0.000 1.200 284 P CA 0.195 63.316 63.100 0.035 0.000 0.772 284 P CB 1.171 32.896 31.700 0.041 0.000 0.855 285 A N 1.608 124.417 122.820 -0.018 0.000 2.475 285 A HA 0.670 4.806 4.320 -0.305 0.000 0.301 285 A C 0.152 177.716 177.584 -0.033 0.000 1.059 285 A CA -0.484 51.535 52.037 -0.031 0.000 0.710 285 A CB 1.347 20.320 19.000 -0.045 0.000 1.288 285 A HN 0.651 nan 8.150 nan 0.000 0.408 286 T N -0.642 113.898 114.554 -0.024 0.000 2.881 286 T HA 0.421 4.587 4.350 -0.305 0.000 0.278 286 T C 1.167 175.858 174.700 -0.016 0.000 0.982 286 T CA -0.633 61.457 62.100 -0.016 0.000 0.989 286 T CB 0.469 69.330 68.868 -0.012 0.000 1.058 286 T HN 0.381 nan 8.240 nan 0.000 0.529 287 M N 0.770 120.367 119.600 -0.004 0.000 2.159 287 M HA 0.031 4.328 4.480 -0.305 0.000 0.263 287 M C 2.726 179.026 176.300 -0.001 0.000 1.063 287 M CA 1.751 57.054 55.300 0.005 0.000 1.110 287 M CB -2.195 30.415 32.600 0.017 0.000 1.374 287 M HN 0.937 nan 8.290 nan 0.000 0.411 288 A N 0.567 123.384 122.820 -0.005 0.000 1.908 288 A HA -0.198 3.939 4.320 -0.305 0.000 0.218 288 A C 1.913 179.489 177.584 -0.013 0.000 1.181 288 A CA 2.019 54.051 52.037 -0.007 0.000 0.627 288 A CB -0.759 18.236 19.000 -0.009 0.000 0.818 288 A HN 0.414 nan 8.150 nan 0.000 0.445 289 D N -0.345 120.044 120.400 -0.019 0.000 2.123 289 D HA -0.160 4.297 4.640 -0.305 0.000 0.196 289 D C 2.014 178.294 176.300 -0.033 0.000 0.992 289 D CA 1.491 55.473 54.000 -0.029 0.000 0.833 289 D CB -0.383 40.396 40.800 -0.035 0.000 0.954 289 D HN 0.506 nan 8.370 nan 0.000 0.455 290 M N 0.420 120.003 119.600 -0.027 0.000 2.159 290 M HA -0.122 4.175 4.480 -0.305 0.000 0.263 290 M C 1.936 178.228 176.300 -0.012 0.000 1.063 290 M CA 1.191 56.476 55.300 -0.024 0.000 1.110 290 M CB -0.208 32.383 32.600 -0.015 0.000 1.374 290 M HN 0.002 nan 8.290 nan 0.000 0.411 291 E N 0.314 120.512 120.200 -0.004 0.000 2.204 291 E HA -0.162 4.005 4.350 -0.305 0.000 0.194 291 E C 1.365 177.960 176.600 -0.008 0.000 0.989 291 E CA 0.871 57.273 56.400 0.003 0.000 0.824 291 E CB -0.052 29.652 29.700 0.007 0.000 0.756 291 E HN 0.477 nan 8.360 nan 0.000 0.477 292 K N -0.621 119.769 120.400 -0.018 0.000 2.458 292 K HA 0.078 4.215 4.320 -0.305 0.000 0.194 292 K C 0.823 177.402 176.600 -0.036 0.000 1.024 292 K CA 0.413 56.685 56.287 -0.024 0.000 1.108 292 K CB 0.819 33.304 32.500 -0.026 0.000 0.846 292 K HN 0.223 nan 8.250 nan 0.000 0.518 293 G N 1.073 109.848 108.800 -0.040 0.000 2.179 293 G HA2 -0.223 3.554 3.960 -0.305 0.000 0.220 293 G HA3 -0.223 3.554 3.960 -0.305 0.000 0.220 293 G C -0.204 174.643 174.900 -0.088 0.000 0.990 293 G CA -0.326 44.738 45.100 -0.059 0.000 0.646 293 G HN 0.146 nan 8.290 nan 0.000 0.517 294 K N 0.638 120.986 120.400 -0.086 0.000 2.090 294 K HA 0.783 4.920 4.320 -0.305 0.000 0.250 294 K C 1.185 177.707 176.600 -0.131 0.000 1.004 294 K CA 0.625 56.839 56.287 -0.122 0.000 0.919 294 K CB 1.147 33.587 32.500 -0.100 0.000 1.045 294 K HN 0.751 nan 8.250 nan 0.000 0.471 295 S N 0.279 115.853 115.700 -0.209 0.000 3.736 295 S HA -0.319 3.968 4.470 -0.305 0.000 0.627 295 S C 1.541 176.107 174.600 -0.056 0.000 2.426 295 S CA 1.350 59.452 58.200 -0.163 0.000 4.022 295 S CB -1.534 61.650 63.200 -0.028 0.000 0.237 295 S HN 0.709 nan 8.310 nan 0.000 0.967 296 C N 2.107 121.452 119.300 0.076 0.000 2.403 296 C HA 0.072 4.349 4.460 -0.305 0.000 0.279 296 C C 2.842 177.876 174.990 0.073 0.000 1.269 296 C CA 1.073 60.153 59.018 0.103 0.000 1.774 296 C CB -2.319 25.427 27.740 0.010 0.000 1.993 296 C HN 1.024 nan 8.230 nan 0.000 0.496 297 G N 0.621 109.427 108.800 0.009 0.000 2.501 297 G HA2 -0.120 3.657 3.960 -0.305 0.000 0.220 297 G HA3 -0.120 3.657 3.960 -0.305 0.000 0.220 297 G C 1.505 176.378 174.900 -0.046 0.000 1.114 297 G CA 1.156 46.255 45.100 -0.002 0.000 0.757 297 G HN 0.466 nan 8.290 nan 0.000 0.559 298 V N -0.261 119.599 119.914 -0.091 0.000 2.490 298 V HA -0.199 3.738 4.120 -0.305 0.000 0.250 298 V C 2.646 178.667 176.094 -0.122 0.000 1.061 298 V CA 1.865 64.088 62.300 -0.127 0.000 1.064 298 V CB -0.336 31.368 31.823 -0.198 0.000 0.670 298 V HN 0.547 nan 8.190 nan 0.000 0.461 299 C N -2.687 116.530 119.300 -0.139 0.000 2.478 299 C HA 0.216 4.493 4.460 -0.305 0.000 0.397 299 C C 1.378 176.198 174.990 -0.284 0.000 1.360 299 C CA -0.477 58.412 59.018 -0.215 0.000 2.191 299 C CB -0.471 27.086 27.740 -0.305 0.000 2.654 299 C HN 0.486 nan 8.230 nan 0.000 0.548 300 H N 3.554 122.538 119.070 -0.144 0.000 3.198 300 H HA 0.079 4.452 4.556 -0.305 0.000 0.255 300 H C 0.168 175.442 175.328 -0.089 0.000 1.729 300 H CA 0.537 56.468 56.048 -0.195 0.000 1.495 300 H CB -0.455 29.148 29.762 -0.264 0.000 1.807 300 H HN 0.690 nan 8.280 nan 0.000 0.554 301 N N -0.411 118.281 118.700 -0.013 0.000 2.160 301 N HA 0.081 4.638 4.740 -0.305 0.000 0.226 301 N C 1.381 176.913 175.510 0.037 0.000 1.256 301 N CA 0.209 53.268 53.050 0.015 0.000 0.890 301 N CB 0.857 39.337 38.487 -0.012 0.000 1.116 301 N HN 0.400 nan 8.380 nan 0.000 0.517 302 G N 0.262 109.097 108.800 0.058 0.000 2.184 302 G HA2 -0.377 3.400 3.960 -0.305 0.000 0.264 302 G HA3 -0.377 3.400 3.960 -0.305 0.000 0.264 302 G C 0.830 175.763 174.900 0.054 0.000 0.975 302 G CA 0.927 46.077 45.100 0.085 0.000 0.642 302 G HN 0.485 nan 8.290 nan 0.000 0.536 303 K N -0.992 119.423 120.400 0.025 0.000 2.403 303 K HA 0.189 4.326 4.320 -0.305 0.000 0.199 303 K C 1.444 178.048 176.600 0.007 0.000 1.199 303 K CA 0.502 56.799 56.287 0.017 0.000 0.924 303 K CB 0.276 32.780 32.500 0.007 0.000 1.137 303 K HN 0.210 nan 8.250 nan 0.000 0.510 304 D N 0.656 121.046 120.400 -0.017 0.000 2.735 304 D HA 0.114 4.571 4.640 -0.305 0.000 0.267 304 D C 0.451 176.722 176.300 -0.047 0.000 1.081 304 D CA 0.545 54.529 54.000 -0.027 0.000 0.980 304 D CB 0.315 41.088 40.800 -0.045 0.000 1.129 304 D HN 0.108 nan 8.370 nan 0.000 0.459 305 A N 0.487 123.221 122.820 -0.145 0.000 2.346 305 A HA 0.537 4.674 4.320 -0.305 0.000 0.313 305 A C -0.504 176.995 177.584 -0.143 0.000 1.140 305 A CA -0.725 51.158 52.037 -0.255 0.000 0.826 305 A CB 0.438 18.988 19.000 -0.750 0.000 1.332 305 A HN 0.111 nan 8.150 nan 0.000 0.457 306 F N 1.110 121.126 119.950 0.109 0.000 2.595 306 F HA 0.441 4.785 4.527 -0.305 0.000 0.359 306 F C 0.868 176.808 175.800 0.233 0.000 1.147 306 F CA -0.317 57.783 58.000 0.167 0.000 1.341 306 F CB -0.305 38.795 39.000 0.167 0.000 1.104 306 F HN 0.554 nan 8.300 nan 0.000 0.603 307 S N 1.791 117.707 115.700 0.359 0.000 2.600 307 S HA 0.343 4.630 4.470 -0.305 0.000 0.265 307 S C 0.723 175.502 174.600 0.298 0.000 1.325 307 S CA -0.348 57.998 58.200 0.243 0.000 1.002 307 S CB 1.370 64.665 63.200 0.159 0.000 0.921 307 S HN 1.402 nan 8.310 nan 0.000 0.554 308 V N -2.089 117.931 119.914 0.177 0.000 3.596 308 V HA 0.469 4.406 4.120 -0.305 0.000 0.289 308 V C 1.839 178.002 176.094 0.115 0.000 1.336 308 V CA 0.437 62.824 62.300 0.144 0.000 1.137 308 V CB -1.189 30.681 31.823 0.079 0.000 0.966 308 V HN 0.976 nan 8.190 nan 0.000 0.428 309 A N 1.524 124.409 122.820 0.108 0.000 2.066 309 A HA 0.207 4.344 4.320 -0.305 0.000 0.218 309 A C 0.959 178.583 177.584 0.066 0.000 1.157 309 A CA 1.478 53.559 52.037 0.073 0.000 0.670 309 A CB -0.407 18.631 19.000 0.063 0.000 0.804 309 A HN 0.871 nan 8.150 nan 0.000 0.453 310 D N -4.245 116.206 120.400 0.086 0.000 2.921 310 D HA 0.347 4.804 4.640 -0.305 0.000 0.329 310 D C -0.923 175.417 176.300 0.067 0.000 1.293 310 D CA -0.338 53.699 54.000 0.061 0.000 0.964 310 D CB -0.426 40.400 40.800 0.044 0.000 1.435 310 D HN -0.157 nan 8.370 nan 0.000 0.548 311 D N -0.981 119.439 120.400 0.033 0.000 2.686 311 D HA -0.168 4.289 4.640 -0.305 0.000 0.235 311 D C 1.078 177.406 176.300 0.047 0.000 1.160 311 D CA 0.528 54.533 54.000 0.009 0.000 0.645 311 D CB -1.547 39.222 40.800 -0.051 0.000 1.039 311 D HN 0.548 nan 8.370 nan 0.000 0.423 312 C N -1.220 118.124 119.300 0.072 0.000 2.403 312 C HA -0.176 4.101 4.460 -0.305 0.000 0.277 312 C C 2.701 177.800 174.990 0.182 0.000 1.248 312 C CA 0.466 59.571 59.018 0.144 0.000 1.762 312 C CB -0.892 26.883 27.740 0.059 0.000 2.014 312 C HN 0.526 nan 8.230 nan 0.000 0.486 313 V N 1.274 121.250 119.914 0.103 0.000 2.828 313 V HA -0.204 3.733 4.120 -0.305 0.000 0.260 313 V C 2.538 178.682 176.094 0.083 0.000 1.101 313 V CA 1.539 63.900 62.300 0.101 0.000 1.123 313 V CB -0.670 31.184 31.823 0.051 0.000 0.704 313 V HN 0.542 nan 8.190 nan 0.000 0.493 314 K N -0.330 120.100 120.400 0.049 0.000 2.147 314 K HA -0.104 4.033 4.320 -0.305 0.000 0.205 314 K C 1.829 178.484 176.600 0.092 0.000 1.049 314 K CA 1.766 58.061 56.287 0.014 0.000 0.936 314 K CB -0.264 32.182 32.500 -0.089 0.000 0.722 314 K HN 0.579 nan 8.250 nan 0.000 0.446 315 C N -1.250 118.116 119.300 0.109 0.000 3.364 315 C HA 0.243 4.520 4.460 -0.305 0.000 0.340 315 C C 0.819 175.798 174.990 -0.018 0.000 1.336 315 C CA -0.611 58.434 59.018 0.044 0.000 1.778 315 C CB -0.091 27.596 27.740 -0.087 0.000 2.398 315 C HN 0.290 nan 8.230 nan 0.000 0.667 316 H N 1.596 120.743 119.070 0.129 0.000 2.533 316 H HA 0.305 4.678 4.556 -0.305 0.000 0.343 316 H C -0.798 174.623 175.328 0.155 0.000 1.160 316 H CA 0.085 56.195 56.048 0.103 0.000 1.218 316 H CB 1.244 31.029 29.762 0.038 0.000 1.566 316 H HN 0.097 nan 8.280 nan 0.000 0.522 317 N N 3.051 121.937 118.700 0.310 0.000 2.816 317 N HA 0.156 4.713 4.740 -0.305 0.000 0.236 317 N C -0.754 174.851 175.510 0.159 0.000 1.076 317 N CA -0.229 52.970 53.050 0.249 0.000 0.902 317 N CB 0.211 38.895 38.487 0.329 0.000 1.149 317 N HN 0.486 nan 8.380 nan 0.000 0.506 318 M N 0.000 119.669 119.600 0.115 0.000 2.572 318 M HA 0.000 4.297 4.480 -0.305 0.000 0.227 318 M CA 0.000 55.332 55.300 0.053 0.000 0.988 318 M CB 0.000 32.603 32.600 0.006 0.000 1.302 318 M HN 0.000 nan 8.290 nan 0.000 0.411