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 2qlv_1_B DATA FIRST_RESID 161 DATA SEQUENCE SLMVPVEIRW QQGGSKVYVT GSFTKWRKMI GLIPDSDNNG SFHVKLRLLP DATA SEQUENCE GTHRFRFIVD NELRVSDFLP TATDQMGNFV NYIEVRQXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXTTDIP DATA SEQUENCE AVFTDPSVME RYYYTLDRXX XXXXXXXXXP PQLPPQXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXHVVLNH LVTSSIKHNT LCVASIVRYK QKYVTQILYT DATA SEQUENCE PI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 161 S C 0.000 174.601 174.600 0.002 0.000 1.055 161 S CA 0.000 58.202 58.200 0.004 0.000 1.107 161 S CB 0.000 63.201 63.200 0.002 0.000 0.593 162 L N 2.953 124.180 121.223 0.007 0.000 2.475 162 L HA 0.562 4.902 4.340 0.001 0.000 0.253 162 L C -0.446 176.429 176.870 0.007 0.000 1.137 162 L CA 0.058 54.901 54.840 0.006 0.000 1.058 162 L CB 0.289 42.354 42.059 0.010 0.000 1.382 162 L HN 0.277 nan 8.230 nan 0.000 0.416 163 M N 1.674 121.272 119.600 -0.003 0.000 2.180 163 M HA 0.344 4.824 4.480 0.001 0.000 0.350 163 M C -0.345 175.941 176.300 -0.022 0.000 1.125 163 M CA -0.652 54.641 55.300 -0.011 0.000 1.031 163 M CB 2.318 34.901 32.600 -0.029 0.000 1.623 163 M HN 0.049 nan 8.290 nan 0.000 0.451 164 V N 5.087 124.990 119.914 -0.019 0.000 2.488 164 V HA 0.218 4.339 4.120 0.001 0.000 0.277 164 V C -2.185 173.877 176.094 -0.053 0.000 1.046 164 V CA -1.640 60.646 62.300 -0.024 0.000 0.986 164 V CB 0.417 32.238 31.823 -0.004 0.000 0.989 164 V HN 0.638 nan 8.190 nan 0.000 0.475 165 P HA 0.168 nan 4.420 nan 0.000 0.266 165 P C -0.683 176.577 177.300 -0.068 0.000 1.215 165 P CA 0.399 63.461 63.100 -0.064 0.000 0.763 165 P CB 0.530 32.204 31.700 -0.043 0.000 0.806 166 V N 3.418 123.269 119.914 -0.105 0.000 2.914 166 V HA 0.425 4.546 4.120 0.001 0.000 0.314 166 V C -0.027 176.004 176.094 -0.105 0.000 1.084 166 V CA -0.651 61.588 62.300 -0.102 0.000 0.963 166 V CB 2.404 34.139 31.823 -0.147 0.000 1.025 166 V HN 0.419 nan 8.190 nan 0.000 0.432 167 E N 2.870 123.033 120.200 -0.061 0.000 2.191 167 E HA 0.587 4.938 4.350 0.001 0.000 0.263 167 E C -1.578 175.018 176.600 -0.007 0.000 0.881 167 E CA -0.542 55.843 56.400 -0.024 0.000 0.757 167 E CB 1.624 31.336 29.700 0.019 0.000 1.147 167 E HN 0.612 nan 8.360 nan 0.000 0.414 168 I N 4.047 124.607 120.570 -0.016 0.000 2.392 168 I HA 0.464 4.635 4.170 0.001 0.000 0.295 168 I C 0.149 176.403 176.117 0.227 0.000 0.985 168 I CA -0.650 60.673 61.300 0.038 0.000 1.221 168 I CB 1.482 39.360 38.000 -0.203 0.000 1.366 168 I HN 0.376 nan 8.210 nan 0.000 0.467 169 R N 4.787 125.483 120.500 0.328 0.000 2.795 169 R HA 0.478 4.819 4.340 0.001 0.000 0.275 169 R C -1.637 174.837 176.300 0.289 0.000 0.981 169 R CA -0.831 55.461 56.100 0.320 0.000 0.917 169 R CB 2.877 33.301 30.300 0.207 0.000 1.202 169 R HN 0.632 nan 8.270 nan 0.000 0.469 170 W N 3.666 124.979 121.300 0.020 0.000 2.883 170 W HA 0.205 4.866 4.660 0.001 0.000 0.335 170 W C -0.975 175.582 176.519 0.063 0.000 1.083 170 W CA -0.509 56.722 57.345 -0.191 0.000 1.233 170 W CB 2.042 31.220 29.460 -0.470 0.000 1.412 170 W HN 0.783 nan 8.180 nan 0.000 0.490 171 Q N 2.261 121.593 119.800 -0.780 0.000 2.023 171 Q HA 0.178 4.519 4.340 0.001 0.000 0.221 171 Q C -0.520 175.200 176.000 -0.465 0.000 0.806 171 Q CA -0.119 55.454 55.803 -0.383 0.000 1.052 171 Q CB 0.616 29.248 28.738 -0.176 0.000 1.229 171 Q HN 0.614 nan 8.270 nan 0.000 0.440 172 Q N 0.865 120.055 119.800 -1.016 0.000 2.182 172 Q HA 0.434 4.774 4.340 0.001 0.000 0.270 172 Q C -0.128 175.987 176.000 0.191 0.000 0.861 172 Q CA 0.098 55.677 55.803 -0.373 0.000 1.098 172 Q CB 1.629 30.010 28.738 -0.595 0.000 1.188 172 Q HN 0.537 nan 8.270 nan 0.000 0.464 173 G N -0.790 108.224 108.800 0.358 0.000 2.612 173 G HA2 0.283 4.244 3.960 0.001 0.000 0.686 173 G HA3 0.283 4.244 3.960 0.001 0.000 0.686 173 G C -0.195 174.963 174.900 0.430 0.000 1.274 173 G CA -0.530 44.802 45.100 0.387 0.000 0.849 173 G HN 0.713 nan 8.290 nan 0.000 0.595 174 G N -1.707 107.243 108.800 0.251 0.000 2.497 174 G HA2 0.458 4.419 3.960 0.001 0.000 0.686 174 G HA3 0.458 4.419 3.960 0.001 0.000 0.686 174 G C 0.505 175.506 174.900 0.169 0.000 1.288 174 G CA 0.601 45.760 45.100 0.097 0.000 0.899 174 G HN 1.976 nan 8.290 nan 0.000 0.608 175 S N -0.424 115.313 115.700 0.062 0.000 2.665 175 S HA 0.281 4.752 4.470 0.001 0.000 0.240 175 S C 0.412 175.043 174.600 0.052 0.000 1.081 175 S CA 0.508 58.801 58.200 0.155 0.000 0.887 175 S CB 0.409 63.666 63.200 0.095 0.000 0.805 175 S HN 0.566 nan 8.310 nan 0.000 0.486 176 K N 2.363 122.687 120.400 -0.127 0.000 2.450 176 K HA 0.640 4.961 4.320 0.001 0.000 0.257 176 K C -1.267 175.085 176.600 -0.413 0.000 0.953 176 K CA -0.225 55.926 56.287 -0.227 0.000 0.844 176 K CB 2.042 34.490 32.500 -0.086 0.000 1.103 176 K HN 0.001 nan 8.250 nan 0.000 0.429 177 V N 3.690 123.230 119.914 -0.624 0.000 2.656 177 V HA 0.551 4.671 4.120 0.001 0.000 0.307 177 V C -1.065 174.757 176.094 -0.454 0.000 1.051 177 V CA -0.944 60.999 62.300 -0.595 0.000 0.893 177 V CB 1.464 32.746 31.823 -0.901 0.000 0.999 177 V HN 0.614 nan 8.190 nan 0.000 0.426 178 Y N 1.550 121.787 120.300 -0.105 0.000 2.553 178 Y HA 0.761 5.312 4.550 0.001 0.000 0.347 178 Y C -0.161 175.748 175.900 0.014 0.000 1.019 178 Y CA -1.121 56.964 58.100 -0.026 0.000 1.032 178 Y CB 2.498 40.933 38.460 -0.042 0.000 1.284 178 Y HN 0.527 nan 8.280 nan 0.000 0.466 179 V N -0.514 119.493 119.914 0.155 0.000 2.815 179 V HA 0.993 5.114 4.120 0.001 0.000 0.314 179 V C -0.598 175.470 176.094 -0.045 0.000 1.064 179 V CA -0.758 61.508 62.300 -0.056 0.000 0.952 179 V CB 1.431 33.156 31.823 -0.164 0.000 1.020 179 V HN 0.856 nan 8.190 nan 0.000 0.439 180 T N -0.776 113.663 114.554 -0.193 0.000 2.889 180 T HA 0.950 5.301 4.350 0.001 0.000 0.315 180 T C -0.194 173.945 174.700 -0.934 0.000 1.291 180 T CA -0.058 61.804 62.100 -0.398 0.000 1.028 180 T CB 1.554 70.331 68.868 -0.153 0.000 1.235 180 T HN 2.085 nan 8.240 nan 0.000 0.491 181 G N 0.343 108.137 108.800 -1.677 0.000 2.323 181 G HA2 0.451 4.412 3.960 0.001 0.000 0.291 181 G HA3 0.451 4.412 3.960 0.001 0.000 0.291 181 G C 0.717 174.348 174.900 -2.115 0.000 1.278 181 G CA 0.413 43.953 45.100 -2.600 0.000 0.860 181 G HN 1.512 nan 8.290 nan 0.000 0.504 182 S N -0.319 114.593 115.700 -1.314 0.000 2.389 182 S HA -0.250 4.221 4.470 0.001 0.000 0.231 182 S C 2.162 176.563 174.600 -0.331 0.000 1.052 182 S CA 2.693 60.600 58.200 -0.488 0.000 1.053 182 S CB -0.844 62.333 63.200 -0.038 0.000 0.886 182 S HN 1.473 nan 8.310 nan 0.000 0.456 183 F N 1.209 121.093 119.950 -0.111 0.000 2.722 183 F HA 0.360 4.887 4.527 0.001 0.000 0.298 183 F C 1.476 177.199 175.800 -0.129 0.000 1.175 183 F CA 0.532 58.492 58.000 -0.066 0.000 1.462 183 F CB -1.148 37.767 39.000 -0.141 0.000 1.111 183 F HN 0.117 nan 8.300 nan 0.000 0.592 184 T N -0.731 113.643 114.554 -0.300 0.000 3.087 184 T HA 0.142 4.492 4.350 0.001 0.000 0.283 184 T C 0.572 175.178 174.700 -0.157 0.000 0.956 184 T CA -0.317 61.684 62.100 -0.166 0.000 0.894 184 T CB 0.044 68.785 68.868 -0.211 0.000 1.160 184 T HN 0.237 nan 8.240 nan 0.000 0.532 185 K N 0.108 120.392 120.400 -0.193 0.000 3.341 185 K HA -0.205 4.115 4.320 0.001 0.000 0.305 185 K C -0.563 176.110 176.600 0.121 0.000 1.270 185 K CA 0.733 57.013 56.287 -0.010 0.000 0.897 185 K CB -1.693 30.828 32.500 0.036 0.000 1.264 185 K HN 0.528 nan 8.250 nan 0.000 0.468 186 W N 0.214 121.442 121.300 -0.121 0.000 3.834 186 W HA -0.285 4.376 4.660 0.001 0.000 0.320 186 W C 0.369 176.837 176.519 -0.085 0.000 1.201 186 W CA 1.234 58.509 57.345 -0.116 0.000 0.701 186 W CB -1.901 27.503 29.460 -0.093 0.000 2.264 186 W HN 0.463 nan 8.180 nan 0.000 1.413 187 R N 0.739 121.280 120.500 0.067 0.000 2.681 187 R HA 0.561 4.902 4.340 0.001 0.000 0.277 187 R C -0.330 175.965 176.300 -0.008 0.000 1.563 187 R CA -0.723 55.401 56.100 0.039 0.000 1.673 187 R CB 1.190 31.515 30.300 0.041 0.000 1.258 187 R HN 0.108 nan 8.270 nan 0.000 0.650 188 K N 2.635 123.016 120.400 -0.032 0.000 3.221 188 K HA 0.022 4.343 4.320 0.001 0.000 0.405 188 K C -1.670 174.894 176.600 -0.060 0.000 1.279 188 K CA -0.313 55.945 56.287 -0.049 0.000 1.004 188 K CB 0.621 33.105 32.500 -0.026 0.000 1.209 188 K HN 0.426 nan 8.250 nan 0.000 0.438 189 M N 3.886 123.433 119.600 -0.088 0.000 2.528 189 M HA 0.538 5.018 4.480 0.001 0.000 0.318 189 M C -0.301 176.056 176.300 0.095 0.000 1.195 189 M CA -0.969 54.307 55.300 -0.040 0.000 1.000 189 M CB 1.037 33.492 32.600 -0.243 0.000 1.615 189 M HN 0.390 nan 8.290 nan 0.000 0.469 190 I N 0.836 121.518 120.570 0.186 0.000 2.436 190 I HA 0.468 4.639 4.170 0.001 0.000 0.289 190 I C 0.406 176.658 176.117 0.224 0.000 1.010 190 I CA -0.116 61.284 61.300 0.167 0.000 1.098 190 I CB 1.877 39.924 38.000 0.077 0.000 1.266 190 I HN 0.788 nan 8.210 nan 0.000 0.434 191 G N 5.780 114.677 108.800 0.161 0.000 2.483 191 G HA2 0.495 4.456 3.960 0.001 0.000 0.248 191 G HA3 0.495 4.456 3.960 0.001 0.000 0.248 191 G C -0.760 174.081 174.900 -0.098 0.000 1.248 191 G CA -0.291 44.731 45.100 -0.131 0.000 0.838 191 G HN 0.368 nan 8.290 nan 0.000 0.566 192 L N 1.374 122.520 121.223 -0.129 0.000 2.307 192 L HA 0.430 4.770 4.340 0.001 0.000 0.284 192 L C 0.443 177.337 176.870 0.039 0.000 1.023 192 L CA -0.355 54.476 54.840 -0.015 0.000 0.810 192 L CB 1.715 43.838 42.059 0.106 0.000 1.231 192 L HN 0.377 nan 8.230 nan 0.000 0.423 193 I N 4.819 125.315 120.570 -0.122 0.000 2.532 193 I HA 0.268 4.439 4.170 0.001 0.000 0.292 193 I C -1.972 174.051 176.117 -0.157 0.000 1.014 193 I CA -1.772 59.443 61.300 -0.141 0.000 1.340 193 I CB 1.317 39.169 38.000 -0.246 0.000 1.422 193 I HN 0.393 nan 8.210 nan 0.000 0.528 194 P HA 0.014 nan 4.420 nan 0.000 0.271 194 P C -1.224 175.992 177.300 -0.139 0.000 1.218 194 P CA -0.182 62.641 63.100 -0.462 0.000 0.780 194 P CB 0.392 31.844 31.700 -0.414 0.000 0.901 195 D N 1.432 121.752 120.400 -0.132 0.000 2.367 195 D HA -0.028 4.613 4.640 0.001 0.000 0.255 195 D C 1.457 177.728 176.300 -0.048 0.000 1.300 195 D CA 0.596 54.598 54.000 0.003 0.000 0.959 195 D CB -0.030 40.748 40.800 -0.037 0.000 1.064 195 D HN 0.206 nan 8.370 nan 0.000 0.509 196 S N 2.498 118.193 115.700 -0.007 0.000 2.461 196 S HA -0.298 4.173 4.470 0.001 0.000 0.266 196 S C 1.286 175.858 174.600 -0.046 0.000 1.138 196 S CA 2.082 60.267 58.200 -0.026 0.000 1.146 196 S CB 0.137 63.327 63.200 -0.017 0.000 1.042 196 S HN 0.618 nan 8.310 nan 0.000 0.448 197 D N 0.192 120.559 120.400 -0.055 0.000 2.541 197 D HA 0.047 4.688 4.640 0.001 0.000 0.261 197 D C 0.641 176.903 176.300 -0.062 0.000 1.415 197 D CA -0.095 53.872 54.000 -0.055 0.000 1.059 197 D CB -0.751 40.015 40.800 -0.057 0.000 0.971 197 D HN 0.539 nan 8.370 nan 0.000 0.308 198 N N 0.782 119.443 118.700 -0.065 0.000 2.138 198 N HA -0.183 4.558 4.740 0.001 0.000 0.271 198 N C -0.465 174.998 175.510 -0.078 0.000 1.272 198 N CA 0.128 53.139 53.050 -0.065 0.000 0.819 198 N CB 0.100 38.548 38.487 -0.065 0.000 1.052 198 N HN 0.155 nan 8.380 nan 0.000 0.479 199 N N 2.019 120.680 118.700 -0.065 0.000 2.430 199 N HA 0.398 5.138 4.740 0.001 0.000 0.292 199 N C 0.509 175.997 175.510 -0.037 0.000 1.051 199 N CA 0.491 53.500 53.050 -0.069 0.000 0.917 199 N CB 1.327 39.789 38.487 -0.042 0.000 1.164 199 N HN 0.695 nan 8.380 nan 0.000 0.484 200 G N 0.775 109.559 108.800 -0.026 0.000 2.176 200 G HA2 -0.195 3.766 3.960 0.001 0.000 0.232 200 G HA3 -0.195 3.766 3.960 0.001 0.000 0.232 200 G C -0.445 174.560 174.900 0.174 0.000 0.986 200 G CA 0.136 45.300 45.100 0.106 0.000 0.643 200 G HN 0.660 nan 8.290 nan 0.000 0.522 201 S N -0.295 115.418 115.700 0.022 0.000 2.513 201 S HA 0.897 5.367 4.470 0.001 0.000 0.299 201 S C -0.879 173.721 174.600 -0.000 0.000 1.087 201 S CA -0.535 57.739 58.200 0.124 0.000 1.012 201 S CB 1.621 64.841 63.200 0.033 0.000 1.044 201 S HN 0.338 nan 8.310 nan 0.000 0.485 202 F N 1.836 121.897 119.950 0.185 0.000 2.631 202 F HA 0.670 5.198 4.527 0.001 0.000 0.328 202 F C 0.551 176.485 175.800 0.224 0.000 1.067 202 F CA -0.634 57.468 58.000 0.169 0.000 0.969 202 F CB 1.544 40.618 39.000 0.124 0.000 1.332 202 F HN 0.692 nan 8.300 nan 0.000 0.490 203 H N -1.330 117.898 119.070 0.263 0.000 2.932 203 H HA 0.798 5.355 4.556 0.001 0.000 0.307 203 H C -2.175 173.225 175.328 0.120 0.000 1.391 203 H CA -1.088 55.061 56.048 0.169 0.000 1.130 203 H CB 1.262 31.076 29.762 0.086 0.000 1.836 203 H HN 0.743 nan 8.280 nan 0.000 0.522 204 V N 0.818 120.767 119.914 0.058 0.000 2.966 204 V HA 0.330 4.451 4.120 0.001 0.000 0.288 204 V C -1.672 174.432 176.094 0.016 0.000 1.380 204 V CA -0.783 61.497 62.300 -0.033 0.000 0.966 204 V CB 2.117 33.906 31.823 -0.057 0.000 1.115 204 V HN 0.854 nan 8.190 nan 0.000 0.436 205 K N 6.653 127.057 120.400 0.007 0.000 2.240 205 K HA 0.754 5.075 4.320 0.001 0.000 0.271 205 K C -1.097 175.448 176.600 -0.092 0.000 1.018 205 K CA -0.336 55.935 56.287 -0.026 0.000 0.874 205 K CB 1.560 34.064 32.500 0.007 0.000 1.098 205 K HN 0.554 nan 8.250 nan 0.000 0.458 206 L N 1.998 123.127 121.223 -0.157 0.000 2.333 206 L HA 0.541 4.882 4.340 0.001 0.000 0.263 206 L C 0.012 176.757 176.870 -0.209 0.000 1.014 206 L CA -1.039 53.669 54.840 -0.221 0.000 0.820 206 L CB 2.105 43.932 42.059 -0.386 0.000 1.352 206 L HN 0.454 nan 8.230 nan 0.000 0.421 207 R N 1.771 122.155 120.500 -0.195 0.000 2.664 207 R HA 0.470 4.811 4.340 0.001 0.000 0.281 207 R C -0.745 175.443 176.300 -0.186 0.000 1.383 207 R CA -0.412 55.595 56.100 -0.154 0.000 1.563 207 R CB 0.362 30.605 30.300 -0.094 0.000 1.131 207 R HN 0.494 nan 8.270 nan 0.000 0.599 208 L N 1.505 122.561 121.223 -0.278 0.000 2.473 208 L HA 0.103 4.444 4.340 0.001 0.000 0.265 208 L C 0.450 177.248 176.870 -0.121 0.000 1.243 208 L CA -0.381 54.251 54.840 -0.346 0.000 0.822 208 L CB 0.103 41.757 42.059 -0.675 0.000 1.101 208 L HN 0.187 nan 8.230 nan 0.000 0.507 209 L N 2.297 123.526 121.223 0.010 0.000 2.421 209 L HA 0.392 4.733 4.340 0.001 0.000 0.263 209 L C -1.974 175.060 176.870 0.274 0.000 1.122 209 L CA -1.589 53.342 54.840 0.150 0.000 0.804 209 L CB 0.418 42.592 42.059 0.191 0.000 1.150 209 L HN 0.336 nan 8.230 nan 0.000 0.457 210 P HA 0.328 nan 4.420 nan 0.000 0.269 210 P C -0.205 177.166 177.300 0.118 0.000 1.209 210 P CA 0.310 63.490 63.100 0.134 0.000 0.776 210 P CB 0.833 32.581 31.700 0.080 0.000 0.876 211 G N 1.281 110.123 108.800 0.069 0.000 2.316 211 G HA2 -0.006 3.955 3.960 0.001 0.000 0.349 211 G HA3 -0.006 3.955 3.960 0.001 0.000 0.349 211 G C -1.211 173.648 174.900 -0.068 0.000 1.274 211 G CA -0.741 44.335 45.100 -0.040 0.000 1.018 211 G HN 0.559 nan 8.290 nan 0.000 0.486 212 T N 1.764 116.236 114.554 -0.137 0.000 2.799 212 T HA 0.669 5.020 4.350 0.001 0.000 0.286 212 T C -0.541 174.036 174.700 -0.205 0.000 0.973 212 T CA -0.210 61.872 62.100 -0.030 0.000 1.035 212 T CB 0.698 69.584 68.868 0.031 0.000 0.932 212 T HN 0.521 nan 8.240 nan 0.000 0.469 213 H N 2.707 121.934 119.070 0.262 0.000 2.547 213 H HA 0.464 5.021 4.556 0.001 0.000 0.342 213 H C -0.193 175.346 175.328 0.351 0.000 1.048 213 H CA -0.797 55.434 56.048 0.305 0.000 1.204 213 H CB 1.584 31.597 29.762 0.418 0.000 1.493 213 H HN 0.310 nan 8.280 nan 0.000 0.511 214 R N 2.010 122.694 120.500 0.307 0.000 2.486 214 R HA 0.496 4.837 4.340 0.001 0.000 0.286 214 R C -0.637 175.712 176.300 0.082 0.000 0.999 214 R CA -0.450 55.782 56.100 0.220 0.000 0.993 214 R CB 0.796 31.262 30.300 0.278 0.000 1.084 214 R HN 0.521 nan 8.270 nan 0.000 0.487 215 F N -2.241 117.715 119.950 0.010 0.000 2.817 215 F HA 0.704 5.232 4.527 0.001 0.000 0.317 215 F C -1.121 174.676 175.800 -0.005 0.000 1.168 215 F CA -1.294 56.557 58.000 -0.248 0.000 0.911 215 F CB 1.473 40.291 39.000 -0.302 0.000 1.337 215 F HN 0.269 nan 8.300 nan 0.000 0.464 216 R N 0.191 120.782 120.500 0.151 0.000 2.734 216 R HA 0.688 5.029 4.340 0.001 0.000 0.271 216 R C -2.121 174.178 176.300 -0.000 0.000 1.021 216 R CA -0.857 55.337 56.100 0.158 0.000 0.893 216 R CB 2.355 32.825 30.300 0.283 0.000 1.244 216 R HN 0.592 nan 8.270 nan 0.000 0.464 217 F N 0.673 120.718 119.950 0.158 0.000 2.523 217 F HA 0.569 5.097 4.527 0.001 0.000 0.329 217 F C 0.038 175.779 175.800 -0.098 0.000 1.061 217 F CA -0.787 57.208 58.000 -0.008 0.000 0.967 217 F CB 1.268 40.129 39.000 -0.233 0.000 1.218 217 F HN 0.142 nan 8.300 nan 0.000 0.480 218 I N 2.625 123.252 120.570 0.095 0.000 2.390 218 I HA 0.329 4.499 4.170 0.001 0.000 0.283 218 I C -1.091 174.974 176.117 -0.087 0.000 1.016 218 I CA -0.366 60.949 61.300 0.025 0.000 1.151 218 I CB 1.262 39.304 38.000 0.070 0.000 1.293 218 I HN 0.170 nan 8.210 nan 0.000 0.458 219 V N 5.580 125.361 119.914 -0.222 0.000 2.328 219 V HA 0.255 4.375 4.120 0.001 0.000 0.278 219 V C -0.169 175.832 176.094 -0.155 0.000 1.021 219 V CA -0.660 61.431 62.300 -0.348 0.000 0.838 219 V CB 0.905 32.380 31.823 -0.580 0.000 0.999 219 V HN 0.760 nan 8.190 nan 0.000 0.447 220 D N 4.562 124.898 120.400 -0.107 0.000 2.697 220 D HA -0.247 4.394 4.640 0.001 0.000 0.235 220 D C 0.941 177.236 176.300 -0.007 0.000 1.167 220 D CA 1.330 55.310 54.000 -0.033 0.000 0.656 220 D CB -0.974 39.810 40.800 -0.027 0.000 1.025 220 D HN 1.034 nan 8.370 nan 0.000 0.419 221 N N -1.513 117.192 118.700 0.008 0.000 2.936 221 N HA -0.230 4.511 4.740 0.001 0.000 0.236 221 N C -0.350 175.158 175.510 -0.003 0.000 0.930 221 N CA 1.200 54.253 53.050 0.005 0.000 0.966 221 N CB -0.353 38.139 38.487 0.008 0.000 1.090 221 N HN 0.485 nan 8.380 nan 0.000 0.592 222 E N 0.844 121.037 120.200 -0.011 0.000 2.204 222 E HA 0.405 4.756 4.350 0.001 0.000 0.276 222 E C -0.319 176.279 176.600 -0.002 0.000 0.974 222 E CA -0.592 55.807 56.400 -0.002 0.000 0.815 222 E CB 1.996 31.699 29.700 0.005 0.000 1.119 222 E HN 0.117 nan 8.360 nan 0.000 0.393 223 L N 3.218 124.454 121.223 0.022 0.000 2.331 223 L HA 0.325 4.666 4.340 0.001 0.000 0.278 223 L C 0.166 177.078 176.870 0.070 0.000 1.106 223 L CA 0.181 55.048 54.840 0.046 0.000 0.824 223 L CB 0.379 42.469 42.059 0.052 0.000 1.142 223 L HN 0.363 nan 8.230 nan 0.000 0.443 224 R N 2.607 123.166 120.500 0.098 0.000 2.774 224 R HA 0.669 5.009 4.340 0.001 0.000 0.272 224 R C -1.714 174.763 176.300 0.295 0.000 1.000 224 R CA -0.890 55.308 56.100 0.164 0.000 0.906 224 R CB 2.607 32.950 30.300 0.073 0.000 1.227 224 R HN 0.258 nan 8.270 nan 0.000 0.468 225 V N 1.288 121.399 119.914 0.330 0.000 2.483 225 V HA 0.183 4.304 4.120 0.001 0.000 0.297 225 V C 0.067 176.369 176.094 0.346 0.000 1.027 225 V CA -0.602 61.884 62.300 0.310 0.000 0.855 225 V CB 1.822 33.684 31.823 0.063 0.000 0.995 225 V HN 0.844 nan 8.190 nan 0.000 0.424 226 S N 2.838 118.814 115.700 0.461 0.000 2.546 226 S HA 0.009 4.480 4.470 0.001 0.000 0.290 226 S C 0.800 175.334 174.600 -0.110 0.000 1.290 226 S CA 0.042 58.329 58.200 0.145 0.000 1.069 226 S CB 0.344 63.673 63.200 0.214 0.000 0.846 226 S HN 0.789 nan 8.310 nan 0.000 0.495 227 D N 3.223 123.351 120.400 -0.453 0.000 2.347 227 D HA 0.118 4.759 4.640 0.001 0.000 0.213 227 D C 0.140 176.086 176.300 -0.590 0.000 0.985 227 D CA 0.789 54.453 54.000 -0.560 0.000 0.879 227 D CB 0.004 40.327 40.800 -0.794 0.000 0.919 227 D HN 0.688 nan 8.370 nan 0.000 0.526 228 F N 0.493 120.411 119.950 -0.052 0.000 2.837 228 F HA 0.361 4.889 4.527 0.001 0.000 0.298 228 F C 0.187 175.980 175.800 -0.011 0.000 1.161 228 F CA -0.368 57.604 58.000 -0.046 0.000 1.353 228 F CB 0.388 39.332 39.000 -0.093 0.000 0.951 228 F HN -0.226 nan 8.300 nan 0.000 0.508 229 L N 0.168 121.437 121.223 0.077 0.000 2.415 229 L HA 0.516 4.857 4.340 0.001 0.000 0.256 229 L C -2.569 174.274 176.870 -0.045 0.000 1.010 229 L CA -2.308 52.569 54.840 0.062 0.000 0.826 229 L CB 2.738 44.894 42.059 0.161 0.000 1.405 229 L HN -0.215 nan 8.230 nan 0.000 0.410 230 P HA 0.084 nan 4.420 nan 0.000 0.264 230 P C -0.839 176.315 177.300 -0.243 0.000 1.193 230 P CA 0.036 62.980 63.100 -0.260 0.000 0.763 230 P CB 0.553 31.870 31.700 -0.639 0.000 0.810 231 T N 0.286 114.817 114.554 -0.038 0.000 2.932 231 T HA 0.889 5.240 4.350 0.001 0.000 0.289 231 T C -0.708 174.092 174.700 0.167 0.000 1.039 231 T CA -0.893 61.152 62.100 -0.092 0.000 1.024 231 T CB 2.067 70.732 68.868 -0.339 0.000 1.090 231 T HN 0.428 nan 8.240 nan 0.000 0.496 232 A N 1.277 124.128 122.820 0.051 0.000 2.601 232 A HA 0.809 5.129 4.320 0.001 0.000 0.291 232 A C 0.010 177.652 177.584 0.096 0.000 1.075 232 A CA -0.775 51.327 52.037 0.108 0.000 0.671 232 A CB 0.915 19.892 19.000 -0.038 0.000 1.277 232 A HN 1.372 nan 8.150 nan 0.000 0.417 233 T N -0.957 113.677 114.554 0.133 0.000 2.927 233 T HA 0.613 4.964 4.350 0.001 0.000 0.281 233 T C -0.152 174.575 174.700 0.046 0.000 0.998 233 T CA -0.448 61.730 62.100 0.131 0.000 1.019 233 T CB 1.316 70.262 68.868 0.130 0.000 1.061 233 T HN 0.585 nan 8.240 nan 0.000 0.518 234 D N -0.442 119.976 120.400 0.029 0.000 2.506 234 D HA 0.148 4.788 4.640 0.001 0.000 0.272 234 D C 1.644 177.944 176.300 -0.001 0.000 1.214 234 D CA -0.518 53.482 54.000 0.000 0.000 1.067 234 D CB 1.269 42.047 40.800 -0.036 0.000 1.117 234 D HN 0.763 nan 8.370 nan 0.000 0.578 235 Q N 0.096 119.891 119.800 -0.009 0.000 2.050 235 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 235 Q C 2.141 178.134 176.000 -0.012 0.000 0.980 235 Q CA 1.269 57.068 55.803 -0.007 0.000 0.840 235 Q CB -0.209 28.524 28.738 -0.009 0.000 0.898 235 Q HN 0.493 nan 8.270 nan 0.000 0.424 236 M N 0.238 119.823 119.600 -0.025 0.000 2.117 236 M HA -0.062 4.419 4.480 0.001 0.000 0.262 236 M C 0.823 177.111 176.300 -0.020 0.000 1.065 236 M CA 2.333 57.615 55.300 -0.030 0.000 1.114 236 M CB 0.165 32.733 32.600 -0.052 0.000 1.361 236 M HN 0.466 nan 8.290 nan 0.000 0.408 237 G N -0.048 108.745 108.800 -0.011 0.000 2.276 237 G HA2 -0.150 3.811 3.960 0.001 0.000 0.177 237 G HA3 -0.150 3.811 3.960 0.001 0.000 0.177 237 G C -0.962 173.956 174.900 0.030 0.000 1.017 237 G CA -0.399 44.708 45.100 0.011 0.000 0.750 237 G HN 0.442 nan 8.290 nan 0.000 0.506 238 N N 1.097 119.797 118.700 0.002 0.000 2.416 238 N HA 0.255 4.996 4.740 0.001 0.000 0.265 238 N C -0.325 175.242 175.510 0.095 0.000 1.195 238 N CA -0.036 53.015 53.050 0.001 0.000 0.943 238 N CB 0.647 39.061 38.487 -0.121 0.000 1.115 238 N HN 0.176 nan 8.380 nan 0.000 0.481 239 F N 3.779 123.711 119.950 -0.030 0.000 2.543 239 F HA 0.153 4.680 4.527 0.001 0.000 0.375 239 F C 0.611 176.423 175.800 0.020 0.000 1.075 239 F CA -0.429 57.573 58.000 0.004 0.000 1.225 239 F CB 0.233 39.240 39.000 0.012 0.000 1.099 239 F HN 0.249 nan 8.300 nan 0.000 0.561 240 V N 2.767 122.466 119.914 -0.358 0.000 3.112 240 V HA 0.595 4.716 4.120 0.001 0.000 0.310 240 V C -1.236 174.600 176.094 -0.431 0.000 1.364 240 V CA -1.319 60.812 62.300 -0.282 0.000 1.058 240 V CB 1.818 33.618 31.823 -0.039 0.000 1.079 240 V HN 0.694 nan 8.190 nan 0.000 0.463 241 N N -0.166 118.258 118.700 -0.461 0.000 2.384 241 N HA 0.848 5.588 4.740 0.001 0.000 0.301 241 N C -1.635 173.413 175.510 -0.770 0.000 1.133 241 N CA -0.405 52.263 53.050 -0.636 0.000 0.853 241 N CB 1.900 39.926 38.487 -0.768 0.000 1.241 241 N HN 0.937 nan 8.380 nan 0.000 0.502 242 Y N -0.626 119.375 120.300 -0.498 0.000 2.638 242 Y HA 0.723 5.274 4.550 0.001 0.000 0.335 242 Y C -1.688 174.308 175.900 0.159 0.000 1.155 242 Y CA -1.383 56.629 58.100 -0.147 0.000 1.046 242 Y CB 0.989 39.429 38.460 -0.033 0.000 1.303 242 Y HN 0.461 nan 8.280 nan 0.000 0.460 243 I N -0.699 120.097 120.570 0.377 0.000 2.692 243 I HA 0.562 4.733 4.170 0.001 0.000 0.293 243 I C -1.507 174.835 176.117 0.374 0.000 1.200 243 I CA -0.989 60.461 61.300 0.251 0.000 1.036 243 I CB 2.480 40.639 38.000 0.266 0.000 1.258 243 I HN 0.833 nan 8.210 nan 0.000 0.421 244 E N 4.560 124.941 120.200 0.301 0.000 2.167 244 E HA 0.511 4.861 4.350 0.001 0.000 0.284 244 E C -1.376 175.334 176.600 0.184 0.000 1.016 244 E CA -0.691 55.868 56.400 0.264 0.000 0.817 244 E CB 1.805 31.665 29.700 0.267 0.000 1.080 244 E HN 0.590 nan 8.360 nan 0.000 0.397 245 V N 5.605 125.630 119.914 0.185 0.000 2.427 245 V HA 0.396 4.517 4.120 0.001 0.000 0.286 245 V C 0.390 176.531 176.094 0.078 0.000 1.034 245 V CA -0.425 61.955 62.300 0.134 0.000 0.893 245 V CB 1.452 33.378 31.823 0.171 0.000 0.982 245 V HN 0.723 nan 8.190 nan 0.000 0.452 246 R N 2.254 122.784 120.500 0.051 0.000 2.981 246 R HA 0.514 4.855 4.340 0.001 0.000 0.228 246 R C -0.096 176.220 176.300 0.027 0.000 1.421 246 R CA -0.941 55.174 56.100 0.025 0.000 1.073 246 R CB 0.888 31.201 30.300 0.022 0.000 1.568 246 R HN 0.658 nan 8.270 nan 0.000 0.514 307 T N 1.362 115.923 114.554 0.012 0.000 3.085 307 T HA 0.175 4.526 4.350 0.001 0.000 0.264 307 T C -0.310 174.400 174.700 0.016 0.000 1.019 307 T CA -0.200 61.907 62.100 0.011 0.000 0.910 307 T CB 0.106 68.980 68.868 0.009 0.000 1.059 307 T HN 0.458 nan 8.240 nan 0.000 0.542 308 D N 2.156 122.568 120.400 0.021 0.000 2.359 308 D HA 0.284 4.924 4.640 0.001 0.000 0.230 308 D C 0.131 176.456 176.300 0.042 0.000 1.118 308 D CA -0.355 53.662 54.000 0.027 0.000 0.844 308 D CB 1.254 42.069 40.800 0.025 0.000 1.059 308 D HN 0.326 nan 8.370 nan 0.000 0.493 309 I N 4.028 124.628 120.570 0.049 0.000 2.587 309 I HA 0.016 4.186 4.170 0.001 0.000 0.284 309 I C -1.567 174.614 176.117 0.106 0.000 1.134 309 I CA -1.332 60.017 61.300 0.081 0.000 1.410 309 I CB -0.088 37.960 38.000 0.079 0.000 1.392 309 I HN 0.046 nan 8.210 nan 0.000 0.545 310 P HA -0.023 nan 4.420 nan 0.000 0.264 310 P C 0.483 177.821 177.300 0.065 0.000 1.193 310 P CA -0.101 63.058 63.100 0.099 0.000 0.763 310 P CB 0.960 32.729 31.700 0.114 0.000 0.810 311 A N 3.927 126.751 122.820 0.008 0.000 2.032 311 A HA -0.150 4.171 4.320 0.001 0.000 0.221 311 A C 1.965 179.508 177.584 -0.069 0.000 1.165 311 A CA 1.609 53.641 52.037 -0.008 0.000 0.645 311 A CB -1.270 17.725 19.000 -0.009 0.000 0.807 311 A HN 0.431 nan 8.150 nan 0.000 0.453 312 V N -1.895 117.895 119.914 -0.206 0.000 3.026 312 V HA -0.184 3.937 4.120 0.001 0.000 0.265 312 V C 1.571 177.357 176.094 -0.515 0.000 1.121 312 V CA 1.571 63.633 62.300 -0.397 0.000 1.142 312 V CB -1.103 30.345 31.823 -0.624 0.000 0.730 312 V HN 0.647 nan 8.190 nan 0.000 0.503 313 F N -0.529 119.400 119.950 -0.034 0.000 2.706 313 F HA 0.104 4.631 4.527 0.001 0.000 0.313 313 F C 1.978 177.770 175.800 -0.013 0.000 1.096 313 F CA 0.603 58.580 58.000 -0.038 0.000 1.219 313 F CB 0.416 39.390 39.000 -0.044 0.000 1.051 313 F HN 0.249 nan 8.300 nan 0.000 0.568 314 T N -3.958 110.670 114.554 0.123 0.000 3.311 314 T HA 0.090 4.440 4.350 0.001 0.000 0.239 314 T C 0.356 175.086 174.700 0.050 0.000 0.976 314 T CA -0.068 62.082 62.100 0.084 0.000 1.283 314 T CB -0.512 68.398 68.868 0.070 0.000 1.113 314 T HN -0.159 nan 8.240 nan 0.000 0.392 315 D N 4.717 125.136 120.400 0.032 0.000 2.412 315 D HA 0.201 4.842 4.640 0.001 0.000 0.257 315 D C -1.132 175.184 176.300 0.027 0.000 1.217 315 D CA -1.975 52.039 54.000 0.022 0.000 0.897 315 D CB 1.361 42.169 40.800 0.013 0.000 1.132 315 D HN 0.107 nan 8.370 nan 0.000 0.493 316 P HA -0.153 nan 4.420 nan 0.000 0.218 316 P C 1.002 178.320 177.300 0.030 0.000 1.148 316 P CA 0.797 63.914 63.100 0.028 0.000 0.822 316 P CB 0.259 31.966 31.700 0.012 0.000 0.784 317 S N 0.429 116.141 115.700 0.020 0.000 2.368 317 S HA -0.090 4.380 4.470 0.001 0.000 0.225 317 S C 2.075 176.696 174.600 0.034 0.000 1.030 317 S CA 1.592 59.802 58.200 0.017 0.000 0.999 317 S CB -1.345 61.859 63.200 0.006 0.000 0.844 317 S HN 0.049 nan 8.310 nan 0.000 0.459 318 V N 1.560 121.494 119.914 0.033 0.000 2.970 318 V HA -0.008 4.112 4.120 0.001 0.000 0.260 318 V C 1.952 178.098 176.094 0.086 0.000 1.100 318 V CA 1.127 63.450 62.300 0.039 0.000 1.122 318 V CB -0.968 30.856 31.823 0.001 0.000 0.721 318 V HN 0.447 nan 8.190 nan 0.000 0.483 319 M N -0.647 119.020 119.600 0.112 0.000 2.248 319 M HA 0.000 4.481 4.480 0.001 0.000 0.265 319 M C 2.184 178.718 176.300 0.390 0.000 1.079 319 M CA 1.158 56.597 55.300 0.231 0.000 1.150 319 M CB -0.318 32.397 32.600 0.192 0.000 1.366 319 M HN 0.164 nan 8.290 nan 0.000 0.433 320 E N 0.857 121.179 120.200 0.204 0.000 2.265 320 E HA -0.128 4.223 4.350 0.001 0.000 0.196 320 E C 1.867 178.605 176.600 0.231 0.000 0.996 320 E CA 1.021 57.521 56.400 0.167 0.000 0.832 320 E CB -0.238 29.487 29.700 0.042 0.000 0.756 320 E HN 0.525 nan 8.360 nan 0.000 0.491 321 R N -0.754 119.872 120.500 0.210 0.000 2.161 321 R HA -0.029 4.312 4.340 0.001 0.000 0.213 321 R C 2.126 178.580 176.300 0.258 0.000 1.055 321 R CA 0.504 56.724 56.100 0.200 0.000 0.996 321 R CB -0.291 30.082 30.300 0.121 0.000 0.901 321 R HN 0.149 nan 8.270 nan 0.000 0.456 322 Y N 0.661 121.056 120.300 0.159 0.000 2.089 322 Y HA -0.265 4.287 4.550 0.004 0.000 0.282 322 Y C 1.603 177.542 175.900 0.064 0.000 1.139 322 Y CA 1.403 59.536 58.100 0.055 0.000 1.123 322 Y CB -0.480 37.959 38.460 -0.035 0.000 0.980 322 Y HN -0.074 nan 8.280 nan 0.000 0.493 323 Y N -1.080 119.259 120.300 0.066 0.000 2.384 323 Y HA -0.277 4.273 4.550 -0.000 0.000 0.289 323 Y C 2.359 178.246 175.900 -0.022 0.000 1.152 323 Y CA 1.723 59.815 58.100 -0.013 0.000 1.258 323 Y CB -1.199 37.325 38.460 0.108 0.000 0.979 323 Y HN 0.414 nan 8.280 nan 0.000 0.549 324 Y N 1.042 121.381 120.300 0.065 0.000 2.184 324 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 324 Y C 2.577 178.445 175.900 -0.055 0.000 1.129 324 Y CA 1.957 60.065 58.100 0.012 0.000 1.144 324 Y CB -0.760 37.713 38.460 0.022 0.000 0.995 324 Y HN 0.164 nan 8.280 nan 0.000 0.513 325 T N -1.066 113.354 114.554 -0.224 0.000 2.995 325 T HA -0.120 4.230 4.350 0.001 0.000 0.269 325 T C 1.748 176.244 174.700 -0.340 0.000 1.091 325 T CA 1.123 63.017 62.100 -0.344 0.000 1.128 325 T CB -0.659 68.108 68.868 -0.168 0.000 0.891 325 T HN 0.340 nan 8.240 nan 0.000 0.492 326 L N 1.809 122.795 121.223 -0.394 0.000 2.049 326 L HA 0.172 4.512 4.340 0.001 0.000 0.203 326 L C 1.220 177.946 176.870 -0.240 0.000 1.074 326 L CA 1.807 56.400 54.840 -0.413 0.000 0.749 326 L CB -0.629 41.031 42.059 -0.666 0.000 0.907 326 L HN 0.053 nan 8.230 nan 0.000 0.439 327 D N 0.592 120.890 120.400 -0.170 0.000 2.400 327 D HA -0.003 4.637 4.640 0.001 0.000 0.243 327 D C 0.586 176.812 176.300 -0.122 0.000 1.184 327 D CA 0.209 54.152 54.000 -0.095 0.000 0.853 327 D CB -0.025 40.770 40.800 -0.009 0.000 0.944 327 D HN 0.395 nan 8.370 nan 0.000 0.501 341 P HA 0.212 nan 4.420 nan 0.000 0.273 341 P C -0.557 176.754 177.300 0.018 0.000 1.250 341 P CA -0.298 62.815 63.100 0.022 0.000 0.793 341 P CB 0.711 32.424 31.700 0.022 0.000 1.011 342 Q N 0.361 120.170 119.800 0.015 0.000 2.314 342 Q HA 0.151 4.491 4.340 0.001 0.000 0.258 342 Q C -0.156 175.852 176.000 0.012 0.000 0.954 342 Q CA -0.630 55.180 55.803 0.012 0.000 0.890 342 Q CB 1.007 29.750 28.738 0.009 0.000 1.210 342 Q HN 0.373 nan 8.270 nan 0.000 0.410 343 L N 5.813 127.042 121.223 0.010 0.000 2.600 343 L HA 0.187 4.528 4.340 0.001 0.000 0.278 343 L C -2.216 174.658 176.870 0.006 0.000 1.139 343 L CA -1.051 53.794 54.840 0.009 0.000 0.933 343 L CB -0.327 41.735 42.059 0.005 0.000 1.266 343 L HN 0.339 nan 8.230 nan 0.000 0.471 344 P HA 0.057 nan 4.420 nan 0.000 0.264 344 P C -1.968 175.327 177.300 -0.008 0.000 1.179 344 P CA -0.725 62.378 63.100 0.005 0.000 0.763 344 P CB 0.014 31.723 31.700 0.014 0.000 0.806 345 P HA -0.259 nan 4.420 nan 0.000 0.222 345 P C 0.308 177.582 177.300 -0.044 0.000 1.154 345 P CA 1.539 64.624 63.100 -0.024 0.000 0.874 345 P CB -0.026 31.662 31.700 -0.020 0.000 0.787 376 V N 1.525 121.185 119.914 -0.422 0.000 3.578 376 V HA 0.221 4.342 4.120 0.001 0.000 0.290 376 V C 0.352 176.463 176.094 0.028 0.000 1.376 376 V CA 0.988 63.214 62.300 -0.122 0.000 1.083 376 V CB 0.344 32.094 31.823 -0.121 0.000 0.911 376 V HN 0.552 nan 8.190 nan 0.000 0.433 377 V N -1.473 118.514 119.914 0.121 0.000 2.940 377 V HA 0.606 4.727 4.120 0.001 0.000 0.366 377 V C -0.477 175.603 176.094 -0.025 0.000 1.353 377 V CA -0.284 62.075 62.300 0.097 0.000 1.232 377 V CB 0.202 32.108 31.823 0.138 0.000 1.278 377 V HN 0.175 nan 8.190 nan 0.000 0.546 378 L N 0.688 121.906 121.223 -0.009 0.000 2.424 378 L HA 0.614 4.954 4.340 0.001 0.000 0.258 378 L C 0.075 177.012 176.870 0.112 0.000 0.995 378 L CA -0.014 54.774 54.840 -0.087 0.000 0.821 378 L CB 2.219 44.196 42.059 -0.138 0.000 1.383 378 L HN 0.261 nan 8.230 nan 0.000 0.410 379 N N -1.186 117.675 118.700 0.269 0.000 2.939 379 N HA 0.058 4.798 4.740 0.001 0.000 0.185 379 N C -0.641 175.062 175.510 0.321 0.000 1.249 379 N CA -0.090 53.113 53.050 0.254 0.000 2.154 379 N CB 0.014 38.622 38.487 0.201 0.000 1.223 379 N HN 0.720 nan 8.380 nan 0.000 0.707 380 H N 0.226 119.309 119.070 0.022 0.000 2.965 380 H HA 0.531 5.089 4.556 0.003 0.000 0.220 380 H C -0.487 174.843 175.328 0.003 0.000 1.548 380 H CA -0.014 56.040 56.048 0.009 0.000 1.658 380 H CB 0.216 29.980 29.762 0.003 0.000 1.509 380 H HN 0.073 nan 8.280 nan 0.000 0.930 381 L N 0.518 121.838 121.223 0.161 0.000 2.341 381 L HA 0.484 4.825 4.340 0.001 0.000 0.278 381 L C -1.261 175.635 176.870 0.043 0.000 1.005 381 L CA -0.484 54.396 54.840 0.066 0.000 0.818 381 L CB 1.383 43.460 42.059 0.031 0.000 1.259 381 L HN 0.250 nan 8.230 nan 0.000 0.418 382 V N 4.051 123.973 119.914 0.013 0.000 2.448 382 V HA 0.671 4.792 4.120 0.001 0.000 0.295 382 V C 0.097 176.175 176.094 -0.026 0.000 1.025 382 V CA -0.104 62.191 62.300 -0.008 0.000 0.859 382 V CB 2.019 33.831 31.823 -0.017 0.000 0.988 382 V HN 0.954 nan 8.190 nan 0.000 0.431 383 T N 1.755 116.292 114.554 -0.028 0.000 2.927 383 T HA 0.899 5.250 4.350 0.001 0.000 0.286 383 T C -0.222 174.454 174.700 -0.041 0.000 1.040 383 T CA -0.397 61.680 62.100 -0.040 0.000 1.010 383 T CB 2.085 70.936 68.868 -0.029 0.000 1.177 383 T HN 0.837 nan 8.240 nan 0.000 0.546 384 S N -0.299 115.373 115.700 -0.047 0.000 2.638 384 S HA 0.645 5.116 4.470 0.001 0.000 0.274 384 S C -0.367 174.218 174.600 -0.024 0.000 1.157 384 S CA -0.729 57.450 58.200 -0.036 0.000 0.826 384 S CB 0.958 64.130 63.200 -0.046 0.000 1.139 384 S HN 1.477 nan 8.310 nan 0.000 0.474 385 S N 0.712 116.405 115.700 -0.012 0.000 2.498 385 S HA 0.310 4.781 4.470 0.001 0.000 0.281 385 S C 0.017 174.620 174.600 0.005 0.000 1.265 385 S CA -0.588 57.609 58.200 -0.005 0.000 1.071 385 S CB -0.905 62.293 63.200 -0.003 0.000 0.894 385 S HN 0.561 nan 8.310 nan 0.000 0.491 386 I N 4.185 124.757 120.570 0.003 0.000 2.818 386 I HA 0.027 4.198 4.170 0.001 0.000 0.285 386 I C 1.511 177.641 176.117 0.022 0.000 1.160 386 I CA 0.378 61.689 61.300 0.019 0.000 1.370 386 I CB -0.332 37.675 38.000 0.012 0.000 1.440 386 I HN 0.637 nan 8.210 nan 0.000 0.555 387 K N 4.328 124.771 120.400 0.073 0.000 2.005 387 K HA 0.023 4.344 4.320 0.001 0.000 0.206 387 K C 0.630 177.159 176.600 -0.118 0.000 1.044 387 K CA 1.401 57.716 56.287 0.047 0.000 0.942 387 K CB -0.114 32.539 32.500 0.255 0.000 0.727 387 K HN 0.575 nan 8.250 nan 0.000 0.439 388 H N -1.466 117.629 119.070 0.042 0.000 3.379 388 H HA 0.223 4.779 4.556 0.000 0.000 0.298 388 H C 0.601 175.948 175.328 0.032 0.000 1.672 388 H CA -0.617 55.450 56.048 0.033 0.000 1.446 388 H CB 0.027 29.808 29.762 0.033 0.000 1.710 388 H HN 0.009 nan 8.280 nan 0.000 0.791 389 N N 0.131 118.937 118.700 0.176 0.000 2.659 389 N HA -0.119 4.622 4.740 0.001 0.000 0.194 389 N C -0.348 175.218 175.510 0.094 0.000 1.140 389 N CA 0.829 53.937 53.050 0.097 0.000 0.936 389 N CB 0.125 38.658 38.487 0.077 0.000 0.970 389 N HN 0.575 nan 8.380 nan 0.000 0.449 390 T N -1.550 113.082 114.554 0.131 0.000 2.918 390 T HA 0.476 4.826 4.350 0.001 0.000 0.286 390 T C -0.619 174.152 174.700 0.119 0.000 1.026 390 T CA -1.013 61.161 62.100 0.124 0.000 1.031 390 T CB 2.201 71.160 68.868 0.151 0.000 1.046 390 T HN -0.012 nan 8.240 nan 0.000 0.479 391 L N 1.969 123.241 121.223 0.081 0.000 2.317 391 L HA 0.678 5.018 4.340 0.001 0.000 0.281 391 L C -0.687 176.152 176.870 -0.051 0.000 1.024 391 L CA -0.751 54.104 54.840 0.024 0.000 0.810 391 L CB 1.357 43.420 42.059 0.006 0.000 1.240 391 L HN 1.050 nan 8.230 nan 0.000 0.427 392 C N 5.334 124.549 119.300 -0.142 0.000 2.271 392 C HA 0.769 5.230 4.460 0.001 0.000 0.323 392 C C -0.322 174.523 174.990 -0.242 0.000 1.245 392 C CA -0.476 58.316 59.018 -0.377 0.000 1.548 392 C CB 0.180 27.654 27.740 -0.442 0.000 2.214 392 C HN 0.693 nan 8.230 nan 0.000 0.477 393 V N 5.439 125.219 119.914 -0.224 0.000 2.914 393 V HA 1.000 5.120 4.120 0.001 0.000 0.314 393 V C -0.257 175.771 176.094 -0.110 0.000 1.084 393 V CA 0.142 62.367 62.300 -0.125 0.000 0.963 393 V CB 2.148 33.928 31.823 -0.072 0.000 1.025 393 V HN 1.181 nan 8.190 nan 0.000 0.432 394 A N 3.349 126.131 122.820 -0.064 0.000 2.612 394 A HA 0.869 5.190 4.320 0.001 0.000 0.293 394 A C -1.064 176.518 177.584 -0.004 0.000 1.075 394 A CA -0.161 51.854 52.037 -0.037 0.000 0.680 394 A CB 2.010 20.982 19.000 -0.047 0.000 1.279 394 A HN 1.184 nan 8.150 nan 0.000 0.411 395 S N 0.186 115.895 115.700 0.015 0.000 2.540 395 S HA 0.688 5.159 4.470 0.001 0.000 0.275 395 S C -1.108 173.524 174.600 0.054 0.000 1.123 395 S CA -0.495 57.729 58.200 0.040 0.000 0.907 395 S CB 0.707 63.936 63.200 0.049 0.000 1.081 395 S HN 0.624 nan 8.310 nan 0.000 0.476 396 I N 4.046 124.656 120.570 0.067 0.000 2.325 396 I HA 0.393 4.564 4.170 0.001 0.000 0.291 396 I C -0.454 175.744 176.117 0.134 0.000 1.019 396 I CA -0.486 60.868 61.300 0.089 0.000 1.302 396 I CB 1.231 39.268 38.000 0.062 0.000 1.401 396 I HN 0.262 nan 8.210 nan 0.000 0.485 397 V N 6.572 126.579 119.914 0.155 0.000 2.919 397 V HA 0.494 4.615 4.120 0.001 0.000 0.316 397 V C 0.004 176.225 176.094 0.212 0.000 1.077 397 V CA -0.908 61.490 62.300 0.164 0.000 0.977 397 V CB 2.264 34.157 31.823 0.116 0.000 1.039 397 V HN 0.690 nan 8.190 nan 0.000 0.441 398 R N 1.604 122.202 120.500 0.164 0.000 2.393 398 R HA 0.474 4.815 4.340 0.001 0.000 0.310 398 R C -1.990 174.349 176.300 0.065 0.000 0.968 398 R CA -0.500 55.620 56.100 0.034 0.000 0.867 398 R CB 1.063 31.355 30.300 -0.013 0.000 1.124 398 R HN 0.730 nan 8.270 nan 0.000 0.450 399 Y N 6.063 126.287 120.300 -0.127 0.000 2.426 399 Y HA 0.257 4.807 4.550 0.001 0.000 0.325 399 Y C -0.133 175.714 175.900 -0.088 0.000 0.989 399 Y CA -0.405 57.653 58.100 -0.070 0.000 1.284 399 Y CB 0.457 38.897 38.460 -0.034 0.000 1.104 399 Y HN 0.924 nan 8.280 nan 0.000 0.481 400 K N 2.188 122.276 120.400 -0.520 0.000 2.679 400 K HA -0.359 3.962 4.320 0.001 0.000 0.152 400 K C 0.200 176.661 176.600 -0.233 0.000 1.072 400 K CA 2.089 58.138 56.287 -0.397 0.000 0.373 400 K CB -0.734 31.494 32.500 -0.454 0.000 0.710 400 K HN 0.661 nan 8.250 nan 0.000 0.730 401 Q N 1.473 121.180 119.800 -0.154 0.000 2.198 401 Q HA 0.238 4.579 4.340 0.001 0.000 0.209 401 Q C -0.627 175.276 176.000 -0.162 0.000 0.848 401 Q CA 0.290 56.034 55.803 -0.099 0.000 0.974 401 Q CB 0.782 29.549 28.738 0.049 0.000 1.115 401 Q HN 0.158 nan 8.270 nan 0.000 0.494 402 K N -0.480 119.784 120.400 -0.227 0.000 2.281 402 K HA 0.475 4.796 4.320 0.001 0.000 0.242 402 K C -1.194 175.176 176.600 -0.383 0.000 0.971 402 K CA -0.839 55.310 56.287 -0.230 0.000 0.834 402 K CB 1.459 33.949 32.500 -0.017 0.000 1.181 402 K HN -0.090 nan 8.250 nan 0.000 0.435 403 Y N -0.025 120.305 120.300 0.050 0.000 2.377 403 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 403 Y C -0.330 175.601 175.900 0.051 0.000 1.011 403 Y CA -1.076 57.059 58.100 0.057 0.000 1.093 403 Y CB 1.638 40.120 38.460 0.036 0.000 1.201 403 Y HN 0.075 nan 8.280 nan 0.000 0.455 404 V N 2.063 122.098 119.914 0.200 0.000 2.487 404 V HA 0.361 4.482 4.120 0.001 0.000 0.298 404 V C -0.311 175.847 176.094 0.106 0.000 1.028 404 V CA -0.937 61.435 62.300 0.119 0.000 0.860 404 V CB 1.808 33.673 31.823 0.069 0.000 0.991 404 V HN 0.802 nan 8.190 nan 0.000 0.427 405 T N 5.293 119.892 114.554 0.076 0.000 2.794 405 T HA 0.261 4.612 4.350 0.001 0.000 0.304 405 T C -0.063 174.661 174.700 0.040 0.000 0.973 405 T CA -0.281 61.851 62.100 0.054 0.000 0.972 405 T CB 0.152 69.041 68.868 0.037 0.000 0.952 405 T HN 0.607 nan 8.240 nan 0.000 0.509 406 Q N 3.472 123.294 119.800 0.038 0.000 2.279 406 Q HA 0.399 4.739 4.340 0.001 0.000 0.256 406 Q C -0.379 175.630 176.000 0.015 0.000 0.937 406 Q CA -0.068 55.751 55.803 0.028 0.000 0.933 406 Q CB 1.593 30.347 28.738 0.027 0.000 1.189 406 Q HN 0.635 nan 8.270 nan 0.000 0.417 407 I N 3.440 124.021 120.570 0.018 0.000 2.382 407 I HA 0.195 4.365 4.170 0.001 0.000 0.286 407 I C -0.732 175.389 176.117 0.006 0.000 1.002 407 I CA -0.875 60.414 61.300 -0.018 0.000 1.135 407 I CB 1.412 39.402 38.000 -0.016 0.000 1.288 407 I HN 0.317 nan 8.210 nan 0.000 0.448 408 L N 8.132 129.330 121.223 -0.042 0.000 2.272 408 L HA 0.448 4.789 4.340 0.001 0.000 0.289 408 L C -1.379 175.471 176.870 -0.035 0.000 1.032 408 L CA -0.207 54.636 54.840 0.006 0.000 0.810 408 L CB 0.429 42.489 42.059 0.001 0.000 1.205 408 L HN 0.310 nan 8.230 nan 0.000 0.422 409 Y N 3.279 123.580 120.300 0.002 0.000 2.335 409 Y HA 0.595 5.146 4.550 0.001 0.000 0.339 409 Y C 0.219 176.121 175.900 0.002 0.000 0.987 409 Y CA -0.291 57.810 58.100 0.002 0.000 1.140 409 Y CB 1.614 40.072 38.460 -0.003 0.000 1.173 409 Y HN 0.623 nan 8.280 nan 0.000 0.486 410 T N 4.960 119.593 114.554 0.131 0.000 2.886 410 T HA 0.362 4.712 4.350 0.001 0.000 0.292 410 T C -3.017 171.728 174.700 0.076 0.000 1.012 410 T CA -2.120 60.030 62.100 0.083 0.000 0.982 410 T CB 1.872 70.766 68.868 0.043 0.000 1.018 410 T HN 0.255 nan 8.240 nan 0.000 0.451 411 P HA 0.279 nan 4.420 nan 0.000 0.276 411 P C 0.203 177.527 177.300 0.040 0.000 1.253 411 P CA -0.382 62.749 63.100 0.052 0.000 0.766 411 P CB 0.493 32.215 31.700 0.038 0.000 0.845 412 I N 0.000 120.595 120.570 0.041 0.000 2.984 412 I HA 0.000 4.171 4.170 0.001 0.000 0.288 412 I CA 0.000 61.318 61.300 0.029 0.000 1.566 412 I CB 0.000 38.018 38.000 0.030 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494