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 3eyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVG GYLTWYQHKP GQAPRLLIFD DATA SEQUENCE ASIRATGIPA RFSGSGSGTD FTLTITRLEP EDFAVYYcQQ RSMWPPVTFG DATA SEQUENCE QGTKLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.709 29.700 0.014 0.000 0.812 2 I N 2.649 123.220 120.570 0.002 0.000 2.529 2 I HA 0.408 4.576 4.170 -0.003 0.000 0.284 2 I C -0.188 175.923 176.117 -0.009 0.000 1.082 2 I CA -1.034 60.262 61.300 -0.007 0.000 1.406 2 I CB 0.770 38.755 38.000 -0.025 0.000 1.405 2 I HN 0.347 nan 8.210 nan 0.000 0.548 3 V N 6.876 126.790 119.914 -0.001 0.000 2.407 3 V HA 0.304 4.422 4.120 -0.003 0.000 0.291 3 V C -0.049 176.048 176.094 0.005 0.000 1.018 3 V CA -0.618 61.687 62.300 0.008 0.000 0.842 3 V CB 1.661 33.496 31.823 0.021 0.000 0.996 3 V HN 0.402 nan 8.190 nan 0.000 0.426 4 L N 4.666 125.888 121.223 -0.002 0.000 2.292 4 L HA 0.615 4.953 4.340 -0.003 0.000 0.284 4 L C 0.507 177.396 176.870 0.032 0.000 1.065 4 L CA 0.360 55.194 54.840 -0.009 0.000 0.806 4 L CB 1.499 43.522 42.059 -0.061 0.000 1.175 4 L HN 0.641 nan 8.230 nan 0.000 0.431 5 T N 3.407 117.987 114.554 0.044 0.000 2.809 5 T HA 0.498 4.846 4.350 -0.003 0.000 0.284 5 T C -0.173 174.577 174.700 0.083 0.000 0.992 5 T CA -0.647 61.491 62.100 0.065 0.000 0.957 5 T CB 1.312 70.217 68.868 0.063 0.000 0.942 5 T HN 0.415 nan 8.240 nan 0.000 0.439 6 Q N 1.820 121.677 119.800 0.095 0.000 2.235 6 Q HA 0.708 5.046 4.340 -0.003 0.000 0.256 6 Q C -0.428 175.645 176.000 0.120 0.000 0.951 6 Q CA -0.822 55.057 55.803 0.127 0.000 0.890 6 Q CB 1.790 30.613 28.738 0.141 0.000 1.279 6 Q HN 0.820 nan 8.270 nan 0.000 0.444 7 S N 0.943 116.726 115.700 0.139 0.000 2.536 7 S HA 0.681 5.150 4.470 -0.003 0.000 0.271 7 S C -2.775 171.895 174.600 0.117 0.000 1.134 7 S CA -1.325 56.941 58.200 0.111 0.000 0.897 7 S CB 2.234 65.490 63.200 0.093 0.000 1.094 7 S HN 0.343 nan 8.310 nan 0.000 0.473 8 P HA 0.440 nan 4.420 nan 0.000 0.302 8 P C 0.755 178.107 177.300 0.086 0.000 1.307 8 P CA -0.421 62.727 63.100 0.081 0.000 0.754 8 P CB 0.702 32.444 31.700 0.069 0.000 1.298 9 A N -0.338 122.525 122.820 0.071 0.000 1.854 9 A HA 0.055 4.373 4.320 -0.003 0.000 0.214 9 A C 1.283 178.911 177.584 0.073 0.000 1.192 9 A CA 2.100 54.177 52.037 0.067 0.000 0.611 9 A CB -1.209 17.823 19.000 0.052 0.000 0.832 9 A HN 0.666 nan 8.150 nan 0.000 0.442 10 T N -1.398 113.200 114.554 0.074 0.000 2.886 10 T HA 0.538 4.886 4.350 -0.003 0.000 0.292 10 T C -1.369 173.392 174.700 0.101 0.000 1.012 10 T CA -0.585 61.570 62.100 0.092 0.000 0.982 10 T CB 1.221 70.134 68.868 0.076 0.000 1.018 10 T HN 0.415 nan 8.240 nan 0.000 0.451 11 L N 4.074 125.376 121.223 0.131 0.000 2.333 11 L HA 0.739 5.077 4.340 -0.003 0.000 0.280 11 L C -0.566 176.411 176.870 0.178 0.000 1.004 11 L CA -0.137 54.781 54.840 0.130 0.000 0.820 11 L CB 2.029 44.155 42.059 0.111 0.000 1.247 11 L HN 0.779 nan 8.230 nan 0.000 0.416 12 S N 6.154 121.954 115.700 0.168 0.000 2.433 12 S HA 0.835 5.304 4.470 -0.003 0.000 0.310 12 S C -0.684 174.030 174.600 0.189 0.000 1.097 12 S CA -0.547 57.779 58.200 0.210 0.000 1.103 12 S CB 1.278 64.611 63.200 0.221 0.000 0.992 12 S HN 0.459 nan 8.310 nan 0.000 0.469 13 L N 1.381 122.745 121.223 0.235 0.000 2.491 13 L HA 0.634 4.972 4.340 -0.003 0.000 0.254 13 L C -0.042 176.950 176.870 0.203 0.000 1.048 13 L CA -0.315 54.651 54.840 0.208 0.000 0.855 13 L CB 2.129 44.314 42.059 0.211 0.000 1.466 13 L HN 0.623 nan 8.230 nan 0.000 0.409 14 S N 1.699 117.486 115.700 0.146 0.000 2.593 14 S HA 0.732 5.201 4.470 -0.003 0.000 0.297 14 S C -2.626 172.086 174.600 0.187 0.000 1.112 14 S CA -1.165 57.096 58.200 0.101 0.000 1.043 14 S CB 1.753 64.971 63.200 0.029 0.000 1.054 14 S HN 0.352 nan 8.310 nan 0.000 0.516 15 P HA 0.292 nan 4.420 nan 0.000 0.276 15 P C 0.614 177.954 177.300 0.066 0.000 1.230 15 P CA 0.368 63.575 63.100 0.177 0.000 0.776 15 P CB 0.753 32.563 31.700 0.183 0.000 0.888 16 G N 2.018 110.834 108.800 0.027 0.000 2.259 16 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 16 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 16 G C 0.039 174.928 174.900 -0.019 0.000 1.001 16 G CA -0.321 44.776 45.100 -0.006 0.000 0.627 16 G HN 0.561 nan 8.290 nan 0.000 0.501 17 E N 0.391 120.589 120.200 -0.002 0.000 2.342 17 E HA 0.498 4.846 4.350 -0.003 0.000 0.257 17 E C 0.287 176.855 176.600 -0.054 0.000 1.150 17 E CA -0.728 55.663 56.400 -0.014 0.000 0.926 17 E CB 1.159 30.869 29.700 0.018 0.000 1.074 17 E HN 0.322 nan 8.360 nan 0.000 0.449 18 R N 0.297 120.762 120.500 -0.058 0.000 2.312 18 R HA 0.476 4.814 4.340 -0.003 0.000 0.311 18 R C -1.324 174.921 176.300 -0.091 0.000 1.004 18 R CA -0.261 55.783 56.100 -0.093 0.000 0.902 18 R CB 1.016 31.268 30.300 -0.081 0.000 1.073 18 R HN 0.525 nan 8.270 nan 0.000 0.457 19 A N 2.958 125.692 122.820 -0.143 0.000 2.318 19 A HA 0.496 4.814 4.320 -0.003 0.000 0.324 19 A C -0.933 176.556 177.584 -0.159 0.000 1.170 19 A CA -0.525 51.429 52.037 -0.137 0.000 0.810 19 A CB 1.807 20.692 19.000 -0.192 0.000 1.198 19 A HN 0.688 nan 8.150 nan 0.000 0.484 20 T N 3.694 118.182 114.554 -0.109 0.000 2.864 20 T HA 0.519 4.868 4.350 -0.003 0.000 0.299 20 T C -0.565 174.092 174.700 -0.072 0.000 1.011 20 T CA -0.136 61.902 62.100 -0.104 0.000 0.975 20 T CB 0.166 68.998 68.868 -0.059 0.000 0.962 20 T HN 0.478 nan 8.240 nan 0.000 0.448 21 L N 2.527 123.681 121.223 -0.116 0.000 2.329 21 L HA 0.693 5.031 4.340 -0.003 0.000 0.279 21 L C 0.188 177.140 176.870 0.136 0.000 1.014 21 L CA -0.911 53.925 54.840 -0.005 0.000 0.814 21 L CB 1.831 43.853 42.059 -0.062 0.000 1.257 21 L HN 0.532 nan 8.230 nan 0.000 0.424 22 S N 0.722 116.569 115.700 0.246 0.000 2.578 22 S HA 0.568 5.037 4.470 -0.003 0.000 0.301 22 S C -0.842 173.987 174.600 0.382 0.000 1.091 22 S CA -0.663 57.724 58.200 0.312 0.000 1.032 22 S CB 2.207 65.521 63.200 0.189 0.000 1.064 22 S HN 0.718 nan 8.310 nan 0.000 0.508 23 c N 2.978 121.798 118.600 0.366 0.000 2.522 23 c HA 0.601 5.169 4.570 -0.003 0.000 0.344 23 c C -0.426 173.788 174.090 0.207 0.000 1.104 23 c CA -0.562 55.883 56.329 0.193 0.000 1.317 23 c CB -0.066 42.419 42.510 -0.041 0.000 1.896 23 c HN 1.033 nan 8.230 nan 0.000 0.443 24 R N 4.512 125.098 120.500 0.144 0.000 2.294 24 R HA 0.726 5.064 4.340 -0.003 0.000 0.319 24 R C -0.011 176.343 176.300 0.089 0.000 0.984 24 R CA -0.019 56.170 56.100 0.149 0.000 0.861 24 R CB 1.353 31.723 30.300 0.116 0.000 1.104 24 R HN 0.889 nan 8.270 nan 0.000 0.451 25 A N 2.158 125.042 122.820 0.106 0.000 2.279 25 A HA 0.255 4.573 4.320 -0.003 0.000 0.303 25 A C 0.794 178.414 177.584 0.061 0.000 1.108 25 A CA -0.364 51.701 52.037 0.046 0.000 0.830 25 A CB 1.075 20.098 19.000 0.038 0.000 1.106 25 A HN 0.919 nan 8.150 nan 0.000 0.493 26 S N -0.521 115.201 115.700 0.038 0.000 2.593 26 S HA 0.171 4.639 4.470 -0.003 0.000 0.217 26 S C 0.345 174.971 174.600 0.043 0.000 0.966 26 S CA 0.577 58.801 58.200 0.039 0.000 0.914 26 S CB -0.323 62.894 63.200 0.028 0.000 0.776 26 S HN 1.045 nan 8.310 nan 0.000 0.523 27 Q N 0.447 120.277 119.800 0.050 0.000 2.613 27 Q HA 0.236 4.574 4.340 -0.003 0.000 0.231 27 Q C -1.156 174.887 176.000 0.072 0.000 0.879 27 Q CA -0.313 55.522 55.803 0.055 0.000 1.083 27 Q CB 0.594 29.353 28.738 0.036 0.000 1.588 27 Q HN 0.059 nan 8.270 nan 0.000 0.500 28 S N 1.746 117.505 115.700 0.099 0.000 4.273 28 S HA -0.111 4.357 4.470 -0.003 0.000 0.512 28 S C 0.741 175.415 174.600 0.123 0.000 1.063 28 S CA 1.088 59.368 58.200 0.134 0.000 0.904 28 S CB -0.055 63.211 63.200 0.110 0.000 0.778 28 S HN 1.095 nan 8.310 nan 0.000 0.467 29 V N 3.664 123.676 119.914 0.164 0.000 3.477 29 V HA 0.524 4.642 4.120 -0.003 0.000 0.297 29 V C 1.622 177.907 176.094 0.318 0.000 1.433 29 V CA 1.152 63.532 62.300 0.134 0.000 1.052 29 V CB -0.639 31.195 31.823 0.019 0.000 0.895 29 V HN 1.395 nan 8.190 nan 0.000 0.438 30 G N 1.488 110.484 108.800 0.327 0.000 4.297 30 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.359 30 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.359 30 G C 1.185 176.289 174.900 0.340 0.000 1.454 30 G CA 1.097 46.394 45.100 0.328 0.000 1.272 30 G HN 1.374 nan 8.290 nan 0.000 0.797 31 G N -1.467 107.462 108.800 0.216 0.000 2.682 31 G HA2 0.324 4.283 3.960 -0.003 0.000 0.221 31 G HA3 0.324 4.283 3.960 -0.003 0.000 0.221 31 G C 0.856 175.849 174.900 0.155 0.000 1.386 31 G CA 0.527 45.670 45.100 0.072 0.000 0.909 31 G HN 0.973 nan 8.290 nan 0.000 0.558 32 Y N -0.008 120.356 120.300 0.106 0.000 2.913 32 Y HA -0.057 4.492 4.550 -0.003 0.000 0.228 32 Y C 0.161 176.023 175.900 -0.064 0.000 0.998 32 Y CA 0.638 58.763 58.100 0.041 0.000 0.923 32 Y CB -1.153 37.323 38.460 0.027 0.000 1.024 32 Y HN 0.263 nan 8.280 nan 0.000 0.520 33 L N 0.251 121.498 121.223 0.040 0.000 2.528 33 L HA 0.551 4.889 4.340 -0.003 0.000 0.267 33 L C -0.268 176.498 176.870 -0.173 0.000 0.961 33 L CA -0.361 54.375 54.840 -0.175 0.000 0.866 33 L CB 1.564 43.285 42.059 -0.562 0.000 1.248 33 L HN 0.025 nan 8.230 nan 0.000 0.404 34 T N 1.347 115.779 114.554 -0.204 0.000 2.902 34 T HA 0.481 4.829 4.350 -0.003 0.000 0.280 34 T C -1.033 173.446 174.700 -0.368 0.000 0.992 34 T CA -0.135 61.839 62.100 -0.211 0.000 1.015 34 T CB 0.948 69.660 68.868 -0.259 0.000 1.044 34 T HN 0.537 nan 8.240 nan 0.000 0.520 35 W N 0.516 121.689 121.300 -0.212 0.000 2.702 35 W HA 0.612 5.270 4.660 -0.003 0.000 0.331 35 W C -1.201 175.180 176.519 -0.230 0.000 1.049 35 W CA -0.734 56.572 57.345 -0.065 0.000 1.230 35 W CB 1.230 30.697 29.460 0.012 0.000 1.408 35 W HN 0.587 nan 8.180 nan 0.000 0.492 36 Y N 1.092 121.671 120.300 0.465 0.000 2.536 36 Y HA 0.371 4.920 4.550 -0.002 0.000 0.347 36 Y C -0.084 175.994 175.900 0.297 0.000 1.000 36 Y CA -1.317 56.972 58.100 0.315 0.000 1.051 36 Y CB 2.224 40.833 38.460 0.248 0.000 1.259 36 Y HN 0.273 nan 8.280 nan 0.000 0.468 37 Q N 2.429 122.411 119.800 0.303 0.000 2.312 37 Q HA 0.348 4.686 4.340 -0.003 0.000 0.263 37 Q C -1.748 174.336 176.000 0.140 0.000 0.995 37 Q CA -0.611 55.196 55.803 0.006 0.000 0.853 37 Q CB 1.295 30.012 28.738 -0.035 0.000 1.300 37 Q HN 0.881 nan 8.270 nan 0.000 0.448 38 H N 3.087 122.093 119.070 -0.107 0.000 3.018 38 H HA 0.343 4.898 4.556 -0.003 0.000 0.334 38 H C -1.366 173.944 175.328 -0.029 0.000 0.983 38 H CA -0.665 55.384 56.048 0.002 0.000 1.363 38 H CB 1.394 31.245 29.762 0.147 0.000 1.668 38 H HN 0.502 nan 8.280 nan 0.000 0.513 39 K N 5.438 125.705 120.400 -0.221 0.000 2.164 39 K HA 0.303 4.621 4.320 -0.003 0.000 0.258 39 K C -2.464 173.913 176.600 -0.370 0.000 0.951 39 K CA -1.946 54.216 56.287 -0.208 0.000 0.844 39 K CB 1.489 33.938 32.500 -0.086 0.000 1.099 39 K HN 0.399 nan 8.250 nan 0.000 0.435 40 P HA -0.060 nan 4.420 nan 0.000 0.262 40 P C 0.429 177.641 177.300 -0.146 0.000 1.182 40 P CA 0.783 63.763 63.100 -0.199 0.000 0.761 40 P CB 0.674 32.323 31.700 -0.085 0.000 0.795 41 G N 2.069 110.792 108.800 -0.128 0.000 2.179 41 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.260 41 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.260 41 G C 0.063 174.934 174.900 -0.048 0.000 0.977 41 G CA -0.051 45.013 45.100 -0.061 0.000 0.641 41 G HN 0.625 nan 8.290 nan 0.000 0.533 42 Q N -0.222 119.522 119.800 -0.094 0.000 2.297 42 Q HA 0.739 5.078 4.340 -0.003 0.000 0.269 42 Q C 0.215 176.278 176.000 0.105 0.000 1.051 42 Q CA -0.355 55.438 55.803 -0.016 0.000 0.869 42 Q CB 1.894 30.617 28.738 -0.026 0.000 1.346 42 Q HN 0.677 nan 8.270 nan 0.000 0.457 43 A N 1.690 124.581 122.820 0.118 0.000 2.340 43 A HA 0.487 4.806 4.320 -0.003 0.000 0.268 43 A C -2.243 175.459 177.584 0.197 0.000 1.100 43 A CA -1.109 51.010 52.037 0.138 0.000 0.803 43 A CB -0.257 18.777 19.000 0.057 0.000 1.043 43 A HN 0.379 nan 8.150 nan 0.000 0.488 44 P HA 0.175 nan 4.420 nan 0.000 0.270 44 P C -0.359 177.021 177.300 0.133 0.000 1.227 44 P CA 0.044 63.170 63.100 0.043 0.000 0.788 44 P CB 0.394 31.908 31.700 -0.310 0.000 0.926 45 R N 1.791 122.423 120.500 0.220 0.000 2.538 45 R HA 0.380 4.718 4.340 -0.003 0.000 0.292 45 R C -1.322 175.132 176.300 0.256 0.000 1.008 45 R CA -1.064 55.150 56.100 0.190 0.000 0.896 45 R CB 1.043 31.410 30.300 0.113 0.000 1.187 45 R HN 0.335 nan 8.270 nan 0.000 0.440 46 L N 5.325 126.664 121.223 0.193 0.000 2.410 46 L HA 0.182 4.521 4.340 -0.003 0.000 0.273 46 L C 0.120 176.977 176.870 -0.021 0.000 1.144 46 L CA 0.596 55.446 54.840 0.015 0.000 0.863 46 L CB 0.773 42.838 42.059 0.011 0.000 1.140 46 L HN 0.796 nan 8.230 nan 0.000 0.463 47 L N 5.382 126.561 121.223 -0.073 0.000 2.356 47 L HA 0.341 4.679 4.340 -0.003 0.000 0.193 47 L C -0.243 176.614 176.870 -0.021 0.000 1.087 47 L CA 0.070 54.850 54.840 -0.100 0.000 0.817 47 L CB 0.067 42.032 42.059 -0.156 0.000 1.035 47 L HN 0.690 nan 8.230 nan 0.000 0.482 48 I N -2.205 118.391 120.570 0.043 0.000 2.775 48 I HA 0.498 4.666 4.170 -0.003 0.000 0.295 48 I C -0.930 175.265 176.117 0.130 0.000 1.287 48 I CA -1.172 60.166 61.300 0.063 0.000 1.029 48 I CB 1.603 39.614 38.000 0.018 0.000 1.282 48 I HN 0.028 nan 8.210 nan 0.000 0.426 49 F N 1.636 121.580 119.950 -0.010 0.000 2.639 49 F HA 0.739 5.264 4.527 -0.003 0.000 0.339 49 F C 0.256 176.066 175.800 0.016 0.000 1.071 49 F CA -0.976 57.008 58.000 -0.027 0.000 0.994 49 F CB 0.399 39.367 39.000 -0.052 0.000 1.341 49 F HN 0.579 nan 8.300 nan 0.000 0.498 50 D N 0.173 120.624 120.400 0.085 0.000 2.882 50 D HA -0.262 4.376 4.640 -0.003 0.000 0.229 50 D C 1.250 177.529 176.300 -0.035 0.000 1.167 50 D CA 1.534 55.518 54.000 -0.027 0.000 0.759 50 D CB -1.218 39.519 40.800 -0.105 0.000 1.088 50 D HN 1.430 nan 8.370 nan 0.000 0.425 51 A N -1.583 121.278 122.820 0.068 0.000 3.275 51 A HA -0.400 3.919 4.320 -0.003 0.000 0.241 51 A C 1.834 179.501 177.584 0.138 0.000 0.607 51 A CA 3.209 55.376 52.037 0.216 0.000 1.181 51 A CB -1.918 17.286 19.000 0.340 0.000 1.304 51 A HN 1.192 nan 8.150 nan 0.000 0.682 52 S N -1.577 114.111 115.700 -0.020 0.000 2.604 52 S HA 0.556 5.025 4.470 -0.003 0.000 0.235 52 S C 0.296 174.818 174.600 -0.130 0.000 1.043 52 S CA 0.680 58.850 58.200 -0.051 0.000 0.997 52 S CB -0.039 63.130 63.200 -0.052 0.000 0.956 52 S HN 1.937 nan 8.310 nan 0.000 0.535 53 I N 2.404 122.808 120.570 -0.276 0.000 2.321 53 I HA 0.530 4.698 4.170 -0.003 0.000 0.291 53 I C -0.220 175.690 176.117 -0.345 0.000 0.998 53 I CA -0.782 60.300 61.300 -0.363 0.000 1.227 53 I CB 1.127 38.807 38.000 -0.533 0.000 1.368 53 I HN -0.005 nan 8.210 nan 0.000 0.466 54 R N 5.376 125.795 120.500 -0.135 0.000 2.594 54 R HA 0.587 4.925 4.340 -0.003 0.000 0.272 54 R C 0.150 176.488 176.300 0.062 0.000 1.074 54 R CA 0.001 56.084 56.100 -0.027 0.000 1.105 54 R CB 0.844 31.150 30.300 0.010 0.000 1.008 54 R HN 0.850 nan 8.270 nan 0.000 0.472 55 A N 1.303 124.210 122.820 0.145 0.000 2.246 55 A HA 0.227 4.546 4.320 -0.003 0.000 0.291 55 A C 0.012 177.660 177.584 0.107 0.000 1.103 55 A CA -0.405 51.761 52.037 0.215 0.000 0.844 55 A CB 0.796 19.909 19.000 0.189 0.000 1.136 55 A HN 0.662 nan 8.150 nan 0.000 0.500 56 T N -1.153 113.456 114.554 0.092 0.000 2.814 56 T HA 0.465 4.813 4.350 -0.003 0.000 0.297 56 T C 1.148 175.876 174.700 0.047 0.000 0.956 56 T CA 1.173 63.310 62.100 0.061 0.000 1.123 56 T CB 0.090 68.991 68.868 0.054 0.000 0.902 56 T HN 2.365 nan 8.240 nan 0.000 0.528 57 G N 4.033 112.860 108.800 0.045 0.000 2.259 57 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.217 57 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.217 57 G C -0.078 174.850 174.900 0.048 0.000 1.001 57 G CA -0.156 44.970 45.100 0.043 0.000 0.627 57 G HN 0.775 nan 8.290 nan 0.000 0.501 58 I N 3.669 124.264 120.570 0.041 0.000 2.416 58 I HA 0.427 4.595 4.170 -0.003 0.000 0.288 58 I C -1.379 174.804 176.117 0.109 0.000 1.051 58 I CA -2.809 58.512 61.300 0.034 0.000 1.375 58 I CB 0.741 38.714 38.000 -0.044 0.000 1.407 58 I HN -0.055 nan 8.210 nan 0.000 0.516 59 P HA 0.094 nan 4.420 nan 0.000 0.271 59 P C 0.108 177.534 177.300 0.210 0.000 1.238 59 P CA -0.214 63.013 63.100 0.212 0.000 0.794 59 P CB 0.597 32.451 31.700 0.257 0.000 0.959 60 A N 1.798 124.673 122.820 0.091 0.000 2.123 60 A HA -0.104 4.214 4.320 -0.003 0.000 0.214 60 A C 1.790 179.358 177.584 -0.026 0.000 1.152 60 A CA 0.499 52.559 52.037 0.039 0.000 0.728 60 A CB -0.777 18.226 19.000 0.005 0.000 0.814 60 A HN 0.615 nan 8.150 nan 0.000 0.464 61 R N -1.275 119.157 120.500 -0.114 0.000 2.293 61 R HA -0.038 4.301 4.340 -0.003 0.000 0.219 61 R C -0.792 175.236 176.300 -0.453 0.000 1.091 61 R CA 0.527 56.435 56.100 -0.320 0.000 1.004 61 R CB -0.564 29.458 30.300 -0.463 0.000 0.865 61 R HN 0.376 nan 8.270 nan 0.000 0.469 62 F N 1.956 121.844 119.950 -0.104 0.000 2.388 62 F HA 0.309 4.834 4.527 -0.003 0.000 0.358 62 F C 0.001 175.716 175.800 -0.142 0.000 1.122 62 F CA -0.679 57.236 58.000 -0.142 0.000 1.056 62 F CB 1.768 40.702 39.000 -0.111 0.000 1.155 62 F HN -0.032 nan 8.300 nan 0.000 0.461 63 S N 1.092 116.785 115.700 -0.013 0.000 2.547 63 S HA 0.862 5.330 4.470 -0.003 0.000 0.281 63 S C -0.390 174.142 174.600 -0.113 0.000 1.118 63 S CA -1.047 57.121 58.200 -0.052 0.000 0.947 63 S CB 1.757 64.922 63.200 -0.059 0.000 1.053 63 S HN 0.810 nan 8.310 nan 0.000 0.482 64 G N 0.897 109.651 108.800 -0.077 0.000 2.388 64 G HA2 0.654 4.613 3.960 -0.003 0.000 0.330 64 G HA3 0.654 4.613 3.960 -0.003 0.000 0.330 64 G C -0.507 174.408 174.900 0.025 0.000 1.142 64 G CA -0.699 44.380 45.100 -0.034 0.000 0.908 64 G HN 1.204 nan 8.290 nan 0.000 0.473 65 S N 0.032 115.770 115.700 0.064 0.000 2.588 65 S HA 0.961 5.429 4.470 -0.003 0.000 0.275 65 S C -0.156 174.439 174.600 -0.009 0.000 1.130 65 S CA -0.109 58.099 58.200 0.015 0.000 0.855 65 S CB 2.009 65.192 63.200 -0.029 0.000 1.116 65 S HN 2.472 nan 8.310 nan 0.000 0.472 66 G N 0.154 108.866 108.800 -0.146 0.000 2.357 66 G HA2 0.408 4.367 3.960 -0.003 0.000 0.643 66 G HA3 0.408 4.367 3.960 -0.003 0.000 0.643 66 G C -1.018 173.521 174.900 -0.601 0.000 1.358 66 G CA -0.341 44.483 45.100 -0.460 0.000 0.986 66 G HN 1.284 nan 8.290 nan 0.000 0.620 67 S N -1.151 114.055 115.700 -0.823 0.000 2.537 67 S HA 0.708 5.177 4.470 -0.003 0.000 0.270 67 S C 1.190 175.609 174.600 -0.302 0.000 1.142 67 S CA 1.115 59.045 58.200 -0.449 0.000 0.870 67 S CB 1.278 64.376 63.200 -0.170 0.000 1.112 67 S HN 2.753 nan 8.310 nan 0.000 0.466 68 G N 2.356 111.226 108.800 0.117 0.000 3.799 68 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.223 68 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.223 68 G C 1.157 176.279 174.900 0.371 0.000 1.534 68 G CA 2.312 47.563 45.100 0.251 0.000 1.480 68 G HN 1.022 nan 8.290 nan 0.000 0.698 69 T N -0.952 113.751 114.554 0.248 0.000 2.989 69 T HA 0.367 4.715 4.350 -0.003 0.000 0.250 69 T C -0.436 174.456 174.700 0.320 0.000 0.981 69 T CA 1.189 63.451 62.100 0.271 0.000 0.980 69 T CB 0.328 69.271 68.868 0.125 0.000 1.133 69 T HN 0.336 nan 8.240 nan 0.000 0.489 70 D N 0.447 120.898 120.400 0.084 0.000 2.629 70 D HA 0.579 5.217 4.640 -0.003 0.000 0.250 70 D C -1.337 174.821 176.300 -0.238 0.000 1.126 70 D CA -0.184 53.866 54.000 0.085 0.000 0.852 70 D CB 1.331 42.148 40.800 0.028 0.000 1.335 70 D HN 0.263 nan 8.370 nan 0.000 0.518 71 F N 0.291 120.318 119.950 0.129 0.000 2.563 71 F HA 0.640 5.165 4.527 -0.003 0.000 0.316 71 F C 0.409 176.375 175.800 0.277 0.000 1.076 71 F CA -0.693 57.431 58.000 0.208 0.000 0.921 71 F CB 2.510 41.659 39.000 0.247 0.000 1.209 71 F HN -0.027 nan 8.300 nan 0.000 0.462 72 T N 2.857 117.635 114.554 0.374 0.000 2.893 72 T HA 0.585 4.934 4.350 -0.003 0.000 0.293 72 T C -1.776 172.909 174.700 -0.025 0.000 1.027 72 T CA -0.539 61.678 62.100 0.195 0.000 0.988 72 T CB 1.992 70.892 68.868 0.054 0.000 1.043 72 T HN 0.436 nan 8.240 nan 0.000 0.461 73 L N 3.229 124.236 121.223 -0.359 0.000 2.349 73 L HA 0.694 5.033 4.340 -0.003 0.000 0.278 73 L C -0.570 176.040 176.870 -0.435 0.000 0.996 73 L CA -0.041 54.353 54.840 -0.743 0.000 0.825 73 L CB 1.629 42.688 42.059 -1.667 0.000 1.243 73 L HN 0.735 nan 8.230 nan 0.000 0.412 74 T N 4.593 118.957 114.554 -0.317 0.000 2.792 74 T HA 0.616 4.965 4.350 -0.003 0.000 0.280 74 T C -0.165 174.368 174.700 -0.277 0.000 0.990 74 T CA -0.212 61.740 62.100 -0.245 0.000 0.960 74 T CB 1.174 69.941 68.868 -0.169 0.000 0.939 74 T HN 0.411 nan 8.240 nan 0.000 0.439 75 I N 3.091 123.461 120.570 -0.333 0.000 2.405 75 I HA 0.209 4.377 4.170 -0.003 0.000 0.280 75 I C 1.673 177.578 176.117 -0.353 0.000 1.027 75 I CA -0.576 60.434 61.300 -0.483 0.000 1.161 75 I CB 1.676 39.319 38.000 -0.596 0.000 1.300 75 I HN 0.863 nan 8.210 nan 0.000 0.463 76 T N 3.847 118.220 114.554 -0.301 0.000 3.023 76 T HA -0.026 4.322 4.350 -0.003 0.000 0.266 76 T C 0.954 175.548 174.700 -0.177 0.000 1.093 76 T CA 0.744 62.722 62.100 -0.203 0.000 1.129 76 T CB 0.062 68.838 68.868 -0.152 0.000 0.899 76 T HN 0.467 nan 8.240 nan 0.000 0.491 77 R N 1.541 121.914 120.500 -0.212 0.000 2.985 77 R HA 0.316 4.655 4.340 -0.003 0.000 0.259 77 R C -1.399 174.801 176.300 -0.168 0.000 1.815 77 R CA -0.988 55.022 56.100 -0.150 0.000 1.278 77 R CB -1.273 28.965 30.300 -0.104 0.000 1.403 77 R HN 0.351 nan 8.270 nan 0.000 0.534 78 L N 3.363 124.485 121.223 -0.168 0.000 2.667 78 L HA -0.004 4.335 4.340 -0.003 0.000 0.278 78 L C 0.672 177.499 176.870 -0.072 0.000 1.217 78 L CA 1.065 55.799 54.840 -0.177 0.000 0.935 78 L CB 0.303 42.281 42.059 -0.135 0.000 1.193 78 L HN 0.425 nan 8.230 nan 0.000 0.493 79 E N 5.371 125.514 120.200 -0.095 0.000 2.222 79 E HA 0.255 4.604 4.350 -0.003 0.000 0.267 79 E C -1.743 174.922 176.600 0.109 0.000 0.963 79 E CA -2.024 54.384 56.400 0.013 0.000 0.837 79 E CB 1.274 30.972 29.700 -0.004 0.000 1.183 79 E HN 0.258 nan 8.360 nan 0.000 0.403 80 P HA -0.108 nan 4.420 nan 0.000 0.222 80 P C 0.190 177.695 177.300 0.343 0.000 1.147 80 P CA 1.098 64.435 63.100 0.395 0.000 0.790 80 P CB 0.276 32.090 31.700 0.191 0.000 0.780 81 E N -0.615 119.688 120.200 0.172 0.000 2.511 81 E HA -0.067 4.281 4.350 -0.003 0.000 0.196 81 E C 0.747 177.424 176.600 0.129 0.000 1.066 81 E CA 0.568 57.052 56.400 0.139 0.000 0.871 81 E CB -0.515 29.250 29.700 0.109 0.000 0.863 81 E HN 0.406 nan 8.360 nan 0.000 0.520 82 D N -0.121 120.296 120.400 0.028 0.000 2.407 82 D HA 0.008 4.646 4.640 -0.003 0.000 0.208 82 D C -0.285 175.972 176.300 -0.071 0.000 1.083 82 D CA -0.049 53.954 54.000 0.005 0.000 0.844 82 D CB 0.169 40.885 40.800 -0.140 0.000 0.967 82 D HN 0.127 nan 8.370 nan 0.000 0.506 83 F N 2.092 122.145 119.950 0.171 0.000 2.487 83 F HA 0.388 4.913 4.527 -0.003 0.000 0.364 83 F C 0.982 176.851 175.800 0.114 0.000 1.126 83 F CA -0.232 57.862 58.000 0.156 0.000 1.135 83 F CB 0.507 39.562 39.000 0.091 0.000 1.127 83 F HN -0.100 nan 8.300 nan 0.000 0.559 84 A N 2.225 125.151 122.820 0.178 0.000 2.791 84 A HA 0.841 5.159 4.320 -0.003 0.000 0.309 84 A C -1.545 175.999 177.584 -0.067 0.000 1.200 84 A CA -0.694 51.334 52.037 -0.014 0.000 0.635 84 A CB 0.755 19.636 19.000 -0.197 0.000 1.393 84 A HN 0.209 nan 8.150 nan 0.000 0.557 85 V N 0.257 120.050 119.914 -0.201 0.000 2.513 85 V HA 0.560 4.678 4.120 -0.003 0.000 0.299 85 V C -1.460 174.391 176.094 -0.404 0.000 1.035 85 V CA -0.229 61.968 62.300 -0.172 0.000 0.889 85 V CB 1.164 32.932 31.823 -0.091 0.000 0.988 85 V HN 0.649 nan 8.190 nan 0.000 0.440 86 Y N 3.368 123.650 120.300 -0.031 0.000 2.393 86 Y HA 0.677 5.225 4.550 -0.002 0.000 0.341 86 Y C -0.624 175.291 175.900 0.026 0.000 0.988 86 Y CA -0.615 57.568 58.100 0.138 0.000 1.078 86 Y CB 1.778 40.383 38.460 0.241 0.000 1.203 86 Y HN 0.517 nan 8.280 nan 0.000 0.453 87 Y N 1.400 121.992 120.300 0.486 0.000 2.462 87 Y HA 0.571 5.120 4.550 -0.003 0.000 0.346 87 Y C -0.119 175.923 175.900 0.236 0.000 0.976 87 Y CA -1.405 56.901 58.100 0.345 0.000 1.044 87 Y CB 1.529 40.164 38.460 0.292 0.000 1.230 87 Y HN 0.724 nan 8.280 nan 0.000 0.455 88 c N 1.694 120.336 118.600 0.070 0.000 2.397 88 c HA 0.807 5.375 4.570 -0.003 0.000 0.343 88 c C -0.676 173.309 174.090 -0.176 0.000 1.188 88 c CA -0.731 55.318 56.329 -0.466 0.000 1.992 88 c CB 1.383 43.288 42.510 -1.008 0.000 2.358 88 c HN 0.819 nan 8.230 nan 0.000 0.518 89 Q N 1.967 121.573 119.800 -0.324 0.000 2.289 89 Q HA 0.314 4.652 4.340 -0.003 0.000 0.270 89 Q C -1.515 174.226 176.000 -0.432 0.000 1.038 89 Q CA 0.018 55.535 55.803 -0.476 0.000 0.812 89 Q CB 2.277 30.688 28.738 -0.544 0.000 1.300 89 Q HN 0.992 nan 8.270 nan 0.000 0.427 90 Q N 3.682 123.221 119.800 -0.435 0.000 2.205 90 Q HA 0.423 4.761 4.340 -0.003 0.000 0.249 90 Q C -0.681 175.139 176.000 -0.300 0.000 0.948 90 Q CA -0.178 55.435 55.803 -0.316 0.000 0.895 90 Q CB 1.085 29.671 28.738 -0.254 0.000 1.249 90 Q HN 0.845 nan 8.270 nan 0.000 0.458 91 R N 1.106 121.491 120.500 -0.192 0.000 2.522 91 R HA 0.164 4.503 4.340 -0.003 0.000 0.373 91 R C -0.455 175.764 176.300 -0.134 0.000 1.062 91 R CA 0.376 56.362 56.100 -0.191 0.000 1.167 91 R CB -0.413 29.731 30.300 -0.259 0.000 1.378 91 R HN 0.650 nan 8.270 nan 0.000 0.662 92 S N 0.227 115.808 115.700 -0.200 0.000 2.517 92 S HA 0.238 4.707 4.470 -0.003 0.000 0.228 92 S C 0.839 175.359 174.600 -0.135 0.000 1.060 92 S CA -0.073 57.865 58.200 -0.436 0.000 0.937 92 S CB 0.177 63.181 63.200 -0.327 0.000 0.840 92 S HN 0.356 nan 8.310 nan 0.000 0.546 93 M N 2.890 122.478 119.600 -0.020 0.000 2.060 93 M HA 0.424 4.902 4.480 -0.003 0.000 0.342 93 M C -1.580 174.804 176.300 0.140 0.000 1.031 93 M CA -0.555 54.754 55.300 0.015 0.000 0.981 93 M CB 1.291 33.884 32.600 -0.012 0.000 1.376 93 M HN 0.683 nan 8.290 nan 0.000 0.397 94 W N 4.314 125.547 121.300 -0.112 0.000 3.066 94 W HA 0.681 5.339 4.660 -0.003 0.000 0.330 94 W C -3.122 173.354 176.519 -0.072 0.000 1.253 94 W CA -1.553 55.737 57.345 -0.091 0.000 1.187 94 W CB -0.377 29.020 29.460 -0.104 0.000 1.434 94 W HN 0.316 nan 8.180 nan 0.000 0.572 95 P HA 0.390 nan 4.420 nan 0.000 0.277 95 P C -2.484 174.891 177.300 0.125 0.000 1.240 95 P CA -0.650 62.620 63.100 0.284 0.000 0.798 95 P CB 1.324 33.155 31.700 0.218 0.000 0.979 96 P HA 0.187 nan 4.420 nan 0.000 0.301 96 P C -0.643 176.721 177.300 0.108 0.000 1.350 96 P CA -0.652 62.541 63.100 0.155 0.000 0.941 96 P CB 1.483 33.237 31.700 0.089 0.000 1.128 97 V N 2.702 122.654 119.914 0.064 0.000 2.509 97 V HA 0.136 4.255 4.120 -0.003 0.000 0.297 97 V C 1.174 177.142 176.094 -0.209 0.000 1.014 97 V CA 0.503 62.675 62.300 -0.212 0.000 1.127 97 V CB -0.774 30.822 31.823 -0.379 0.000 0.925 97 V HN 0.800 nan 8.190 nan 0.000 0.480 98 T N 2.345 116.726 114.554 -0.288 0.000 2.950 98 T HA 0.836 5.185 4.350 -0.003 0.000 0.288 98 T C -0.849 173.594 174.700 -0.429 0.000 1.035 98 T CA -0.638 61.339 62.100 -0.205 0.000 1.028 98 T CB 1.825 70.631 68.868 -0.103 0.000 1.109 98 T HN 0.237 nan 8.240 nan 0.000 0.514 99 F N -0.974 118.926 119.950 -0.085 0.000 2.629 99 F HA 0.696 5.221 4.527 -0.002 0.000 0.316 99 F C 0.866 176.663 175.800 -0.005 0.000 1.081 99 F CA -0.848 57.114 58.000 -0.064 0.000 0.954 99 F CB 2.038 40.974 39.000 -0.107 0.000 1.337 99 F HN 1.003 nan 8.300 nan 0.000 0.474 100 G N -0.216 108.744 108.800 0.266 0.000 2.535 100 G HA2 0.441 4.400 3.960 -0.003 0.000 0.303 100 G HA3 0.441 4.400 3.960 -0.003 0.000 0.303 100 G C -0.351 174.722 174.900 0.288 0.000 1.237 100 G CA -0.545 44.667 45.100 0.188 0.000 0.986 100 G HN 0.585 nan 8.290 nan 0.000 0.494 101 Q N -0.561 119.359 119.800 0.201 0.000 2.415 101 Q HA 0.410 4.748 4.340 -0.003 0.000 0.206 101 Q C 1.032 177.132 176.000 0.167 0.000 0.946 101 Q CA 0.086 56.014 55.803 0.209 0.000 0.951 101 Q CB -0.314 28.499 28.738 0.126 0.000 1.026 101 Q HN 1.400 nan 8.270 nan 0.000 0.510 102 G N -0.510 108.322 108.800 0.053 0.000 2.733 102 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.686 102 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.686 102 G C -0.663 174.178 174.900 -0.100 0.000 1.373 102 G CA -0.422 44.453 45.100 -0.374 0.000 0.838 102 G HN 0.165 nan 8.290 nan 0.000 0.588 103 T N 2.048 116.578 114.554 -0.040 0.000 2.861 103 T HA 0.588 4.936 4.350 -0.003 0.000 0.287 103 T C -0.058 174.701 174.700 0.097 0.000 1.003 103 T CA -0.681 61.470 62.100 0.086 0.000 0.977 103 T CB 1.827 70.802 68.868 0.178 0.000 0.996 103 T HN 0.635 nan 8.240 nan 0.000 0.448 104 K N 3.114 123.579 120.400 0.110 0.000 2.263 104 K HA 0.401 4.719 4.320 -0.003 0.000 0.272 104 K C -1.207 175.520 176.600 0.210 0.000 1.033 104 K CA -0.806 55.564 56.287 0.139 0.000 0.884 104 K CB 0.897 33.465 32.500 0.113 0.000 1.107 104 K HN 0.326 nan 8.250 nan 0.000 0.460 105 L N 5.071 126.466 121.223 0.286 0.000 2.255 105 L HA 0.278 4.616 4.340 -0.003 0.000 0.289 105 L C -0.173 176.983 176.870 0.476 0.000 1.046 105 L CA 0.264 55.307 54.840 0.339 0.000 0.816 105 L CB 0.777 43.026 42.059 0.316 0.000 1.197 105 L HN 0.670 nan 8.230 nan 0.000 0.427 106 E N 5.084 125.550 120.200 0.442 0.000 2.281 106 E HA 0.378 4.727 4.350 -0.003 0.000 0.262 106 E C -1.036 175.689 176.600 0.209 0.000 0.933 106 E CA -0.832 55.783 56.400 0.358 0.000 0.809 106 E CB 1.726 31.616 29.700 0.317 0.000 1.242 106 E HN 0.560 nan 8.360 nan 0.000 0.418 107 I N 2.941 123.404 120.570 -0.178 0.000 2.416 107 I HA 0.139 4.307 4.170 -0.003 0.000 0.288 107 I C 0.810 176.800 176.117 -0.212 0.000 1.051 107 I CA -0.292 60.734 61.300 -0.457 0.000 1.375 107 I CB 0.725 38.289 38.000 -0.725 0.000 1.407 107 I HN 0.254 nan 8.210 nan 0.000 0.516 108 K N 7.323 127.640 120.400 -0.139 0.000 2.298 108 K HA 0.370 4.688 4.320 -0.003 0.000 0.280 108 K C -0.302 176.080 176.600 -0.363 0.000 1.032 108 K CA -0.218 55.996 56.287 -0.121 0.000 0.958 108 K CB 1.176 33.695 32.500 0.031 0.000 0.978 108 K HN 0.606 nan 8.250 nan 0.000 0.472 109 R N 0.511 120.615 120.500 -0.662 0.000 2.846 109 R HA 0.270 4.608 4.340 -0.003 0.000 0.263 109 R C -0.583 175.543 176.300 -0.290 0.000 1.080 109 R CA -0.495 55.240 56.100 -0.608 0.000 0.961 109 R CB 1.539 31.202 30.300 -1.061 0.000 1.231 109 R HN 0.805 nan 8.270 nan 0.000 0.465 110 T N -1.200 113.284 114.554 -0.118 0.000 2.849 110 T HA 0.283 4.631 4.350 -0.003 0.000 0.284 110 T C 0.353 175.172 174.700 0.197 0.000 1.004 110 T CA -0.686 61.443 62.100 0.048 0.000 1.021 110 T CB 1.011 69.895 68.868 0.028 0.000 1.013 110 T HN 0.170 nan 8.240 nan 0.000 0.527 111 V N 1.642 121.692 119.914 0.227 0.000 2.572 111 V HA 0.488 4.606 4.120 -0.003 0.000 0.291 111 V C 0.673 176.915 176.094 0.248 0.000 1.039 111 V CA -0.153 62.321 62.300 0.291 0.000 1.055 111 V CB 0.073 32.010 31.823 0.191 0.000 0.969 111 V HN 1.212 nan 8.190 nan 0.000 0.482 112 A N 4.842 127.854 122.820 0.321 0.000 2.343 112 A HA 0.854 5.172 4.320 -0.003 0.000 0.308 112 A C 0.000 177.733 177.584 0.248 0.000 1.092 112 A CA -0.297 51.880 52.037 0.233 0.000 0.751 112 A CB 1.281 20.404 19.000 0.206 0.000 1.203 112 A HN 1.193 nan 8.150 nan 0.000 0.452 113 A N 4.072 126.986 122.820 0.156 0.000 2.340 113 A HA 0.782 5.100 4.320 -0.003 0.000 0.268 113 A C -2.328 175.251 177.584 -0.009 0.000 1.100 113 A CA -1.532 50.548 52.037 0.072 0.000 0.803 113 A CB -0.113 18.933 19.000 0.076 0.000 1.043 113 A HN 0.625 nan 8.150 nan 0.000 0.488 114 P HA 0.188 nan 4.420 nan 0.000 0.275 114 P C -0.546 176.709 177.300 -0.076 0.000 1.228 114 P CA -0.059 62.986 63.100 -0.093 0.000 0.786 114 P CB 0.961 32.444 31.700 -0.361 0.000 0.927 115 S N 1.063 116.756 115.700 -0.012 0.000 2.457 115 S HA 0.371 4.839 4.470 -0.003 0.000 0.289 115 S C 0.115 174.568 174.600 -0.244 0.000 1.163 115 S CA -0.571 57.560 58.200 -0.116 0.000 1.078 115 S CB 0.670 63.902 63.200 0.052 0.000 0.987 115 S HN 0.198 nan 8.310 nan 0.000 0.482 116 V N 4.213 123.831 119.914 -0.493 0.000 2.513 116 V HA 0.621 4.739 4.120 -0.003 0.000 0.299 116 V C -1.007 174.595 176.094 -0.820 0.000 1.035 116 V CA -0.619 61.409 62.300 -0.452 0.000 0.889 116 V CB 1.051 32.701 31.823 -0.288 0.000 0.988 116 V HN 0.772 nan 8.190 nan 0.000 0.440 117 F N 3.843 123.743 119.950 -0.083 0.000 2.556 117 F HA 0.649 5.174 4.527 -0.003 0.000 0.314 117 F C -0.231 175.403 175.800 -0.277 0.000 1.106 117 F CA -0.508 57.361 58.000 -0.218 0.000 0.911 117 F CB 1.885 40.745 39.000 -0.233 0.000 1.190 117 F HN 0.291 nan 8.300 nan 0.000 0.448 118 I N 2.838 123.289 120.570 -0.199 0.000 2.530 118 I HA 0.578 4.746 4.170 -0.003 0.000 0.297 118 I C -1.656 174.278 176.117 -0.305 0.000 1.011 118 I CA -0.767 60.508 61.300 -0.042 0.000 1.107 118 I CB 1.533 39.643 38.000 0.183 0.000 1.285 118 I HN 0.431 nan 8.210 nan 0.000 0.436 119 F N 6.815 126.921 119.950 0.260 0.000 2.507 119 F HA 0.540 5.066 4.527 -0.002 0.000 0.328 119 F C -2.355 173.445 175.800 -0.000 0.000 1.136 119 F CA -2.104 55.952 58.000 0.093 0.000 0.930 119 F CB 1.443 40.490 39.000 0.078 0.000 1.166 119 F HN 0.224 nan 8.300 nan 0.000 0.436 120 P HA 0.270 nan 4.420 nan 0.000 0.278 120 P C -2.573 174.621 177.300 -0.176 0.000 1.266 120 P CA -1.358 61.502 63.100 -0.401 0.000 0.807 120 P CB 0.192 31.385 31.700 -0.846 0.000 1.094 121 P HA 0.065 nan 4.420 nan 0.000 0.275 121 P C -0.363 176.830 177.300 -0.178 0.000 1.228 121 P CA -0.068 62.881 63.100 -0.252 0.000 0.786 121 P CB 0.404 31.822 31.700 -0.469 0.000 0.927 122 S N 0.963 116.587 115.700 -0.127 0.000 2.593 122 S HA 0.081 4.549 4.470 -0.003 0.000 0.269 122 S C 0.907 175.461 174.600 -0.076 0.000 1.334 122 S CA -0.412 57.737 58.200 -0.086 0.000 1.015 122 S CB 0.463 63.621 63.200 -0.071 0.000 0.912 122 S HN 0.396 nan 8.310 nan 0.000 0.541 123 D N 0.716 121.089 120.400 -0.044 0.000 2.144 123 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 123 D C 1.706 177.990 176.300 -0.027 0.000 0.978 123 D CA 1.225 55.211 54.000 -0.023 0.000 0.833 123 D CB -0.163 40.632 40.800 -0.008 0.000 0.961 123 D HN 0.851 nan 8.370 nan 0.000 0.470 124 E N 0.870 121.050 120.200 -0.033 0.000 2.085 124 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 124 E C 2.064 178.641 176.600 -0.039 0.000 0.994 124 E CA 0.925 57.306 56.400 -0.032 0.000 0.801 124 E CB 0.076 29.756 29.700 -0.033 0.000 0.743 124 E HN 0.251 nan 8.360 nan 0.000 0.453 125 Q N 0.262 120.029 119.800 -0.056 0.000 2.079 125 Q HA -0.136 4.202 4.340 -0.003 0.000 0.200 125 Q C 2.342 178.306 176.000 -0.061 0.000 0.974 125 Q CA 0.936 56.700 55.803 -0.065 0.000 0.840 125 Q CB -0.031 28.652 28.738 -0.091 0.000 0.898 125 Q HN 0.350 nan 8.270 nan 0.000 0.430 126 L N 0.590 121.775 121.223 -0.063 0.000 2.349 126 L HA -0.187 4.151 4.340 -0.003 0.000 0.220 126 L C 2.167 179.032 176.870 -0.009 0.000 1.130 126 L CA 1.060 55.878 54.840 -0.038 0.000 0.791 126 L CB -0.176 41.875 42.059 -0.013 0.000 0.918 126 L HN 0.153 nan 8.230 nan 0.000 0.444 127 K N -0.472 119.920 120.400 -0.013 0.000 2.243 127 K HA -0.037 4.281 4.320 -0.003 0.000 0.201 127 K C 2.123 178.719 176.600 -0.007 0.000 1.051 127 K CA 1.260 57.544 56.287 -0.004 0.000 0.970 127 K CB 0.016 32.512 32.500 -0.006 0.000 0.755 127 K HN 0.317 nan 8.250 nan 0.000 0.465 128 S N -0.294 115.397 115.700 -0.015 0.000 2.607 128 S HA 0.079 4.547 4.470 -0.003 0.000 0.224 128 S C 1.363 175.957 174.600 -0.011 0.000 0.969 128 S CA 0.497 58.688 58.200 -0.014 0.000 0.927 128 S CB 0.107 63.295 63.200 -0.021 0.000 0.772 128 S HN 0.436 nan 8.310 nan 0.000 0.533 129 G N -0.411 108.384 108.800 -0.008 0.000 2.175 129 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.244 129 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.244 129 G C 0.145 175.043 174.900 -0.004 0.000 0.982 129 G CA 0.184 45.284 45.100 0.001 0.000 0.641 129 G HN 0.671 nan 8.290 nan 0.000 0.527 130 T N -0.079 114.460 114.554 -0.026 0.000 2.916 130 T HA 0.829 5.177 4.350 -0.003 0.000 0.292 130 T C -0.366 174.279 174.700 -0.091 0.000 1.064 130 T CA 0.357 62.432 62.100 -0.042 0.000 1.011 130 T CB 2.032 70.874 68.868 -0.043 0.000 1.152 130 T HN 1.536 nan 8.240 nan 0.000 0.510 131 A N 1.281 124.024 122.820 -0.129 0.000 2.381 131 A HA 0.718 5.037 4.320 -0.003 0.000 0.299 131 A C -0.586 176.854 177.584 -0.240 0.000 1.049 131 A CA -0.647 51.234 52.037 -0.261 0.000 0.715 131 A CB 1.314 20.051 19.000 -0.438 0.000 1.222 131 A HN 0.604 nan 8.150 nan 0.000 0.428 132 S N 1.109 116.671 115.700 -0.231 0.000 2.456 132 S HA 0.567 5.035 4.470 -0.003 0.000 0.316 132 S C -0.275 174.222 174.600 -0.172 0.000 1.089 132 S CA -0.463 57.630 58.200 -0.179 0.000 1.101 132 S CB 1.261 64.393 63.200 -0.113 0.000 0.995 132 S HN 0.661 nan 8.310 nan 0.000 0.468 133 V N 3.824 123.623 119.914 -0.191 0.000 2.435 133 V HA 0.579 4.698 4.120 -0.003 0.000 0.290 133 V C -0.209 175.932 176.094 0.079 0.000 1.030 133 V CA -0.693 61.571 62.300 -0.060 0.000 0.881 133 V CB 1.470 33.197 31.823 -0.161 0.000 0.983 133 V HN 0.619 nan 8.190 nan 0.000 0.445 134 V N 3.394 123.542 119.914 0.389 0.000 2.604 134 V HA 0.466 4.584 4.120 -0.003 0.000 0.305 134 V C -0.396 176.134 176.094 0.727 0.000 1.043 134 V CA -0.473 62.144 62.300 0.528 0.000 0.888 134 V CB 1.920 33.947 31.823 0.340 0.000 0.995 134 V HN 1.034 nan 8.190 nan 0.000 0.429 135 c N 6.604 125.585 118.600 0.635 0.000 2.369 135 c HA 0.787 5.355 4.570 -0.003 0.000 0.322 135 c C -0.618 173.650 174.090 0.296 0.000 1.258 135 c CA -0.602 55.926 56.329 0.331 0.000 1.487 135 c CB 0.477 42.916 42.510 -0.118 0.000 2.165 135 c HN 0.859 nan 8.230 nan 0.000 0.483 136 L N 6.712 128.140 121.223 0.342 0.000 2.307 136 L HA 0.779 5.117 4.340 -0.003 0.000 0.284 136 L C -1.253 175.772 176.870 0.258 0.000 1.023 136 L CA -0.075 54.974 54.840 0.349 0.000 0.810 136 L CB 1.274 43.638 42.059 0.508 0.000 1.231 136 L HN 0.573 nan 8.230 nan 0.000 0.423 137 L N 5.730 127.079 121.223 0.210 0.000 2.294 137 L HA 0.487 4.825 4.340 -0.003 0.000 0.283 137 L C -0.067 177.012 176.870 0.347 0.000 1.015 137 L CA 0.140 55.064 54.840 0.140 0.000 0.831 137 L CB 0.966 42.980 42.059 -0.075 0.000 1.217 137 L HN 0.667 nan 8.230 nan 0.000 0.420 138 N N 3.725 122.622 118.700 0.328 0.000 2.400 138 N HA 0.208 4.946 4.740 -0.003 0.000 0.288 138 N C -0.719 174.969 175.510 0.298 0.000 1.024 138 N CA -0.564 52.682 53.050 0.326 0.000 0.894 138 N CB 0.959 39.646 38.487 0.334 0.000 1.173 138 N HN 0.595 nan 8.380 nan 0.000 0.487 139 N N 2.590 121.404 118.700 0.190 0.000 2.717 139 N HA -0.236 4.502 4.740 -0.003 0.000 0.298 139 N C -1.078 174.515 175.510 0.138 0.000 1.128 139 N CA 1.057 54.145 53.050 0.063 0.000 0.778 139 N CB -1.289 37.223 38.487 0.042 0.000 0.972 139 N HN 0.371 nan 8.380 nan 0.000 0.573 140 F N -0.741 119.248 119.950 0.064 0.000 2.579 140 F HA 0.817 5.342 4.527 -0.003 0.000 0.324 140 F C -0.561 175.384 175.800 0.241 0.000 1.058 140 F CA -1.555 56.459 58.000 0.023 0.000 0.944 140 F CB 1.318 40.132 39.000 -0.310 0.000 1.245 140 F HN 0.140 nan 8.300 nan 0.000 0.477 141 Y N 2.867 123.384 120.300 0.361 0.000 2.479 141 Y HA 0.574 5.122 4.550 -0.003 0.000 0.338 141 Y C -2.930 173.241 175.900 0.452 0.000 1.055 141 Y CA -2.266 56.043 58.100 0.348 0.000 1.023 141 Y CB 2.711 41.280 38.460 0.181 0.000 1.287 141 Y HN 0.516 nan 8.280 nan 0.000 0.447 142 P HA 0.251 nan 4.420 nan 0.000 0.317 142 P C 0.131 177.397 177.300 -0.056 0.000 1.307 142 P CA -0.103 62.443 63.100 -0.922 0.000 0.749 142 P CB 1.418 32.507 31.700 -1.018 0.000 1.377 143 R N -0.698 119.608 120.500 -0.323 0.000 2.115 143 R HA -0.077 4.261 4.340 -0.003 0.000 0.230 143 R C 0.118 176.455 176.300 0.062 0.000 1.111 143 R CA 1.086 56.999 56.100 -0.311 0.000 0.976 143 R CB -0.341 29.448 30.300 -0.852 0.000 0.870 143 R HN 0.490 nan 8.270 nan 0.000 0.445 144 E N 0.191 120.378 120.200 -0.023 0.000 2.351 144 E HA 0.231 4.580 4.350 -0.003 0.000 0.266 144 E C -0.850 175.782 176.600 0.053 0.000 1.031 144 E CA 0.199 56.591 56.400 -0.013 0.000 0.911 144 E CB 1.429 31.080 29.700 -0.082 0.000 0.986 144 E HN 0.311 nan 8.360 nan 0.000 0.446 145 A N 3.155 125.990 122.820 0.025 0.000 2.569 145 A HA 0.789 5.107 4.320 -0.003 0.000 0.290 145 A C -1.167 176.375 177.584 -0.070 0.000 1.136 145 A CA -0.904 51.107 52.037 -0.043 0.000 0.710 145 A CB 1.639 20.463 19.000 -0.293 0.000 1.303 145 A HN 0.365 nan 8.150 nan 0.000 0.413 146 K N 0.269 120.609 120.400 -0.099 0.000 2.507 146 K HA 0.625 4.943 4.320 -0.003 0.000 0.251 146 K C -2.101 174.426 176.600 -0.122 0.000 0.943 146 K CA -0.231 56.005 56.287 -0.084 0.000 0.794 146 K CB 1.842 34.301 32.500 -0.069 0.000 1.188 146 K HN 0.560 nan 8.250 nan 0.000 0.428 147 V N 4.463 124.308 119.914 -0.115 0.000 2.459 147 V HA 0.510 4.628 4.120 -0.003 0.000 0.295 147 V C -0.798 175.194 176.094 -0.170 0.000 1.029 147 V CA -0.645 61.539 62.300 -0.193 0.000 0.874 147 V CB 1.640 33.343 31.823 -0.200 0.000 0.985 147 V HN 0.721 nan 8.190 nan 0.000 0.438 148 Q N 3.520 123.180 119.800 -0.234 0.000 2.290 148 Q HA 0.320 4.659 4.340 -0.003 0.000 0.269 148 Q C -1.609 174.292 176.000 -0.165 0.000 1.016 148 Q CA -0.383 55.345 55.803 -0.126 0.000 0.754 148 Q CB 1.963 30.655 28.738 -0.077 0.000 1.247 148 Q HN 0.759 nan 8.270 nan 0.000 0.451 149 W N 2.958 124.257 121.300 -0.002 0.000 2.316 149 W HA 0.388 5.047 4.660 -0.002 0.000 0.321 149 W C 0.441 176.943 176.519 -0.029 0.000 1.203 149 W CA -0.283 57.064 57.345 0.004 0.000 1.214 149 W CB 1.047 30.526 29.460 0.032 0.000 1.169 149 W HN 0.199 nan 8.180 nan 0.000 0.561 150 K N 2.000 122.544 120.400 0.240 0.000 2.482 150 K HA 0.540 4.858 4.320 -0.003 0.000 0.251 150 K C -1.568 175.014 176.600 -0.029 0.000 0.936 150 K CA -0.904 55.418 56.287 0.059 0.000 0.791 150 K CB 2.397 34.890 32.500 -0.012 0.000 1.213 150 K HN 0.137 nan 8.250 nan 0.000 0.428 151 V N 3.285 123.110 119.914 -0.148 0.000 2.376 151 V HA 0.121 4.240 4.120 -0.003 0.000 0.287 151 V C -0.431 175.445 176.094 -0.364 0.000 1.015 151 V CA -0.541 61.532 62.300 -0.378 0.000 0.834 151 V CB 1.266 32.852 31.823 -0.395 0.000 1.001 151 V HN 0.882 nan 8.190 nan 0.000 0.428 152 D N 4.816 125.001 120.400 -0.357 0.000 2.708 152 D HA -0.195 4.443 4.640 -0.003 0.000 0.236 152 D C 0.945 177.160 176.300 -0.141 0.000 1.146 152 D CA 1.343 55.217 54.000 -0.210 0.000 0.662 152 D CB -0.766 39.958 40.800 -0.126 0.000 1.059 152 D HN 0.876 nan 8.370 nan 0.000 0.428 153 N N -3.673 114.949 118.700 -0.131 0.000 2.965 153 N HA -0.214 4.524 4.740 -0.003 0.000 0.232 153 N C 0.177 175.641 175.510 -0.077 0.000 0.913 153 N CA 1.396 54.394 53.050 -0.087 0.000 0.981 153 N CB -1.450 36.998 38.487 -0.064 0.000 1.077 153 N HN 0.575 nan 8.380 nan 0.000 0.589 154 A N 0.715 123.474 122.820 -0.101 0.000 2.301 154 A HA 0.622 4.941 4.320 -0.003 0.000 0.298 154 A C 0.284 177.836 177.584 -0.054 0.000 1.185 154 A CA -0.400 51.589 52.037 -0.079 0.000 0.830 154 A CB 0.531 19.465 19.000 -0.109 0.000 1.112 154 A HN 0.134 nan 8.150 nan 0.000 0.508 155 L N 2.771 123.978 121.223 -0.026 0.000 2.410 155 L HA 0.185 4.523 4.340 -0.003 0.000 0.273 155 L C 0.503 177.384 176.870 0.017 0.000 1.144 155 L CA 0.689 55.531 54.840 0.004 0.000 0.863 155 L CB 0.491 42.552 42.059 0.003 0.000 1.140 155 L HN 0.609 nan 8.230 nan 0.000 0.463 156 Q N 2.069 121.905 119.800 0.060 0.000 2.235 156 Q HA 0.574 4.913 4.340 -0.003 0.000 0.250 156 Q C -0.456 175.592 176.000 0.080 0.000 0.909 156 Q CA -0.244 55.597 55.803 0.064 0.000 0.910 156 Q CB 1.979 30.774 28.738 0.095 0.000 1.223 156 Q HN 0.570 nan 8.270 nan 0.000 0.432 157 S N -0.749 114.983 115.700 0.052 0.000 2.543 157 S HA 0.572 5.040 4.470 -0.003 0.000 0.271 157 S C 0.284 174.908 174.600 0.039 0.000 1.148 157 S CA 0.432 58.664 58.200 0.054 0.000 0.914 157 S CB 1.025 64.249 63.200 0.039 0.000 1.096 157 S HN 0.865 nan 8.310 nan 0.000 0.471 158 G N 3.620 112.446 108.800 0.044 0.000 2.199 158 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.254 158 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.254 158 G C 0.114 175.026 174.900 0.020 0.000 0.982 158 G CA 0.529 45.647 45.100 0.030 0.000 0.632 158 G HN 1.186 nan 8.290 nan 0.000 0.529 159 N N 0.350 119.058 118.700 0.013 0.000 2.401 159 N HA 0.409 5.147 4.740 -0.003 0.000 0.264 159 N C 0.027 175.509 175.510 -0.047 0.000 1.238 159 N CA 0.439 53.478 53.050 -0.018 0.000 0.889 159 N CB 0.337 38.803 38.487 -0.034 0.000 1.196 159 N HN 0.471 nan 8.380 nan 0.000 0.511 160 S N -0.739 114.968 115.700 0.011 0.000 2.599 160 S HA 0.594 5.062 4.470 -0.003 0.000 0.287 160 S C -0.785 173.861 174.600 0.077 0.000 1.105 160 S CA -0.873 57.354 58.200 0.045 0.000 0.899 160 S CB 2.422 65.745 63.200 0.205 0.000 1.100 160 S HN 0.167 nan 8.310 nan 0.000 0.482 161 Q N 0.067 119.925 119.800 0.097 0.000 2.416 161 Q HA 0.569 4.907 4.340 -0.003 0.000 0.281 161 Q C -1.434 174.641 176.000 0.125 0.000 1.067 161 Q CA -0.617 55.239 55.803 0.089 0.000 0.809 161 Q CB 2.954 31.726 28.738 0.056 0.000 1.418 161 Q HN 0.742 nan 8.270 nan 0.000 0.411 162 E N 0.151 120.416 120.200 0.109 0.000 2.369 162 E HA 0.648 4.996 4.350 -0.003 0.000 0.270 162 E C -1.658 175.002 176.600 0.099 0.000 0.909 162 E CA -0.440 56.032 56.400 0.120 0.000 0.775 162 E CB 2.518 32.287 29.700 0.115 0.000 1.270 162 E HN 0.334 nan 8.360 nan 0.000 0.445 163 S N 0.919 116.684 115.700 0.109 0.000 2.546 163 S HA 0.531 4.999 4.470 -0.003 0.000 0.272 163 S C -1.697 172.974 174.600 0.119 0.000 1.140 163 S CA -0.577 57.681 58.200 0.098 0.000 0.920 163 S CB 1.336 64.587 63.200 0.084 0.000 1.083 163 S HN 0.220 nan 8.310 nan 0.000 0.476 164 V N 3.639 123.622 119.914 0.115 0.000 2.604 164 V HA 0.593 4.712 4.120 -0.003 0.000 0.305 164 V C 0.644 176.819 176.094 0.134 0.000 1.043 164 V CA -0.823 61.563 62.300 0.144 0.000 0.888 164 V CB 1.846 33.754 31.823 0.141 0.000 0.995 164 V HN 1.007 nan 8.190 nan 0.000 0.429 165 T N 0.695 115.329 114.554 0.134 0.000 2.788 165 T HA 0.382 4.731 4.350 -0.003 0.000 0.287 165 T C 0.032 174.808 174.700 0.128 0.000 1.007 165 T CA -0.625 61.530 62.100 0.092 0.000 1.005 165 T CB 0.875 69.768 68.868 0.041 0.000 1.012 165 T HN 0.574 nan 8.240 nan 0.000 0.530 166 E N 0.645 120.877 120.200 0.054 0.000 2.392 166 E HA 0.089 4.437 4.350 -0.003 0.000 0.256 166 E C 0.201 176.709 176.600 -0.153 0.000 1.145 166 E CA -0.316 56.105 56.400 0.036 0.000 0.929 166 E CB 0.517 30.220 29.700 0.005 0.000 0.998 166 E HN 0.757 nan 8.360 nan 0.000 0.442 167 Q N 1.724 121.329 119.800 -0.325 0.000 2.300 167 Q HA -0.083 4.255 4.340 -0.003 0.000 0.280 167 Q C -0.191 175.596 176.000 -0.354 0.000 1.033 167 Q CA 0.024 55.407 55.803 -0.701 0.000 0.903 167 Q CB 0.533 28.877 28.738 -0.657 0.000 1.195 167 Q HN 0.312 nan 8.270 nan 0.000 0.386 168 D N 2.009 122.204 120.400 -0.342 0.000 2.493 168 D HA -0.074 4.565 4.640 -0.003 0.000 0.240 168 D C 0.740 176.938 176.300 -0.170 0.000 1.142 168 D CA 0.496 54.373 54.000 -0.205 0.000 0.872 168 D CB 0.941 41.633 40.800 -0.180 0.000 1.173 168 D HN 0.769 nan 8.370 nan 0.000 0.467 169 S N 3.570 119.202 115.700 -0.115 0.000 2.469 169 S HA -0.115 4.353 4.470 -0.003 0.000 0.238 169 S C 1.406 175.955 174.600 -0.085 0.000 0.998 169 S CA 0.666 58.814 58.200 -0.086 0.000 0.957 169 S CB 0.338 63.506 63.200 -0.053 0.000 0.764 169 S HN 0.470 nan 8.310 nan 0.000 0.514 170 K N -0.168 120.178 120.400 -0.090 0.000 2.367 170 K HA 0.175 4.493 4.320 -0.003 0.000 0.198 170 K C 0.860 177.406 176.600 -0.091 0.000 1.132 170 K CA 0.642 56.883 56.287 -0.077 0.000 0.941 170 K CB 0.203 32.668 32.500 -0.058 0.000 1.052 170 K HN 0.212 nan 8.250 nan 0.000 0.507 171 D N -0.047 120.286 120.400 -0.111 0.000 2.431 171 D HA 0.073 4.711 4.640 -0.003 0.000 0.235 171 D C -0.017 176.184 176.300 -0.166 0.000 0.980 171 D CA 0.595 54.526 54.000 -0.116 0.000 0.912 171 D CB 0.601 41.337 40.800 -0.106 0.000 1.056 171 D HN -0.078 nan 8.370 nan 0.000 0.494 172 S N -0.742 114.829 115.700 -0.216 0.000 3.576 172 S HA -0.125 4.343 4.470 -0.003 0.000 0.294 172 S C 0.389 174.817 174.600 -0.288 0.000 1.224 172 S CA 0.768 58.792 58.200 -0.292 0.000 0.866 172 S CB -2.116 60.885 63.200 -0.332 0.000 1.017 172 S HN 0.453 nan 8.310 nan 0.000 0.597 173 T N -0.719 113.675 114.554 -0.265 0.000 2.897 173 T HA 0.780 5.128 4.350 -0.003 0.000 0.278 173 T C -0.402 174.009 174.700 -0.481 0.000 0.981 173 T CA -0.539 61.427 62.100 -0.224 0.000 0.973 173 T CB 1.024 69.818 68.868 -0.124 0.000 1.092 173 T HN 0.191 nan 8.240 nan 0.000 0.543 174 Y N -0.947 119.091 120.300 -0.437 0.000 2.545 174 Y HA 0.632 5.180 4.550 -0.003 0.000 0.348 174 Y C 0.154 175.572 175.900 -0.804 0.000 1.002 174 Y CA -0.843 56.910 58.100 -0.579 0.000 1.039 174 Y CB 2.782 40.806 38.460 -0.728 0.000 1.271 174 Y HN 0.744 nan 8.280 nan 0.000 0.467 175 S N 2.096 117.701 115.700 -0.158 0.000 2.570 175 S HA 0.742 5.211 4.470 -0.003 0.000 0.286 175 S C -1.767 173.011 174.600 0.296 0.000 1.099 175 S CA -0.772 57.504 58.200 0.127 0.000 0.913 175 S CB 2.002 65.272 63.200 0.118 0.000 1.085 175 S HN 0.575 nan 8.310 nan 0.000 0.480 176 L N 1.244 122.729 121.223 0.438 0.000 2.422 176 L HA 0.796 5.134 4.340 -0.003 0.000 0.264 176 L C -0.929 176.079 176.870 0.230 0.000 0.984 176 L CA -0.156 54.874 54.840 0.316 0.000 0.819 176 L CB 2.147 44.412 42.059 0.343 0.000 1.330 176 L HN 0.650 nan 8.230 nan 0.000 0.410 177 S N 1.986 117.798 115.700 0.187 0.000 2.519 177 S HA 0.649 5.117 4.470 -0.003 0.000 0.309 177 S C -1.136 173.579 174.600 0.192 0.000 1.100 177 S CA -0.369 57.941 58.200 0.184 0.000 1.059 177 S CB 1.526 64.813 63.200 0.145 0.000 1.008 177 S HN 0.640 nan 8.310 nan 0.000 0.478 178 S N 2.964 118.817 115.700 0.254 0.000 2.532 178 S HA 0.701 5.169 4.470 -0.003 0.000 0.299 178 S C -0.986 173.881 174.600 0.446 0.000 1.105 178 S CA -0.373 58.031 58.200 0.339 0.000 1.018 178 S CB 1.308 64.728 63.200 0.367 0.000 1.021 178 S HN 0.680 nan 8.310 nan 0.000 0.483 179 T N 4.793 119.527 114.554 0.300 0.000 2.786 179 T HA 0.447 4.795 4.350 -0.003 0.000 0.283 179 T C -0.911 173.748 174.700 -0.069 0.000 0.992 179 T CA -0.376 61.807 62.100 0.138 0.000 0.954 179 T CB 0.998 69.898 68.868 0.054 0.000 0.934 179 T HN 0.538 nan 8.240 nan 0.000 0.440 180 L N 4.149 125.094 121.223 -0.464 0.000 2.264 180 L HA 0.629 4.967 4.340 -0.003 0.000 0.289 180 L C -0.257 176.377 176.870 -0.394 0.000 1.044 180 L CA 0.302 54.690 54.840 -0.753 0.000 0.807 180 L CB 1.026 42.042 42.059 -1.739 0.000 1.192 180 L HN 0.548 nan 8.230 nan 0.000 0.425 181 T N 6.868 121.282 114.554 -0.233 0.000 2.829 181 T HA 0.760 5.109 4.350 -0.003 0.000 0.280 181 T C -0.647 173.995 174.700 -0.097 0.000 0.999 181 T CA -0.398 61.615 62.100 -0.145 0.000 0.983 181 T CB 1.093 69.907 68.868 -0.090 0.000 0.968 181 T HN 0.624 nan 8.240 nan 0.000 0.446 182 L N -0.035 121.149 121.223 -0.066 0.000 2.479 182 L HA 0.850 5.189 4.340 -0.003 0.000 0.255 182 L C 0.228 177.108 176.870 0.017 0.000 1.026 182 L CA -1.401 53.440 54.840 0.001 0.000 0.842 182 L CB 1.596 43.697 42.059 0.070 0.000 1.444 182 L HN 0.597 nan 8.230 nan 0.000 0.409 183 S N -0.296 115.434 115.700 0.050 0.000 2.589 183 S HA 0.174 4.643 4.470 -0.003 0.000 0.265 183 S C 0.773 175.431 174.600 0.096 0.000 1.342 183 S CA -0.115 58.117 58.200 0.053 0.000 1.005 183 S CB 1.032 64.266 63.200 0.056 0.000 0.909 183 S HN 0.907 nan 8.310 nan 0.000 0.555 184 K N 0.853 121.300 120.400 0.078 0.000 2.103 184 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 184 K C 2.210 178.899 176.600 0.149 0.000 1.052 184 K CA 1.207 57.564 56.287 0.118 0.000 0.945 184 K CB -0.901 31.639 32.500 0.066 0.000 0.722 184 K HN 0.794 nan 8.250 nan 0.000 0.443 185 A N 1.643 124.522 122.820 0.099 0.000 1.902 185 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 185 A C 1.708 179.350 177.584 0.096 0.000 1.181 185 A CA 1.903 53.987 52.037 0.078 0.000 0.623 185 A CB -0.410 18.621 19.000 0.052 0.000 0.818 185 A HN 0.329 nan 8.150 nan 0.000 0.443 186 D N -1.884 118.603 120.400 0.145 0.000 2.123 186 D HA -0.113 4.526 4.640 -0.003 0.000 0.200 186 D C 1.673 178.167 176.300 0.323 0.000 0.976 186 D CA 1.272 55.402 54.000 0.218 0.000 0.831 186 D CB -0.420 40.515 40.800 0.225 0.000 0.974 186 D HN 0.553 nan 8.370 nan 0.000 0.469 187 Y N 2.027 122.439 120.300 0.185 0.000 2.207 187 Y HA -0.165 4.384 4.550 -0.002 0.000 0.287 187 Y C 1.840 177.869 175.900 0.215 0.000 1.156 187 Y CA 1.565 59.799 58.100 0.223 0.000 1.182 187 Y CB -0.022 38.478 38.460 0.066 0.000 0.979 187 Y HN -0.005 nan 8.280 nan 0.000 0.521 188 E N 0.001 120.226 120.200 0.042 0.000 2.358 188 E HA -0.117 4.231 4.350 -0.003 0.000 0.195 188 E C 1.567 178.101 176.600 -0.109 0.000 1.010 188 E CA 0.924 57.282 56.400 -0.071 0.000 0.856 188 E CB -0.051 29.661 29.700 0.021 0.000 0.795 188 E HN 0.633 nan 8.360 nan 0.000 0.504 189 K N 0.083 120.391 120.400 -0.153 0.000 2.404 189 K HA 0.097 4.415 4.320 -0.003 0.000 0.194 189 K C 0.063 176.322 176.600 -0.568 0.000 1.023 189 K CA 0.165 56.254 56.287 -0.329 0.000 1.094 189 K CB 0.174 32.463 32.500 -0.353 0.000 0.841 189 K HN 0.087 nan 8.250 nan 0.000 0.523 190 H N -0.417 118.631 119.070 -0.036 0.000 2.737 190 H HA 0.325 4.880 4.556 -0.003 0.000 0.358 190 H C 0.393 175.674 175.328 -0.078 0.000 1.187 190 H CA -1.041 54.956 56.048 -0.085 0.000 1.221 190 H CB 2.282 31.956 29.762 -0.146 0.000 1.799 190 H HN -0.209 nan 8.280 nan 0.000 0.568 191 K N 0.521 120.910 120.400 -0.018 0.000 2.309 191 K HA 0.195 4.513 4.320 -0.003 0.000 0.210 191 K C -0.369 176.178 176.600 -0.089 0.000 1.114 191 K CA 0.512 56.789 56.287 -0.016 0.000 0.912 191 K CB 0.841 33.327 32.500 -0.022 0.000 1.198 191 K HN 0.317 nan 8.250 nan 0.000 0.471 192 V N 2.805 122.553 119.914 -0.276 0.000 2.383 192 V HA 0.244 4.362 4.120 -0.003 0.000 0.275 192 V C -1.020 174.693 176.094 -0.635 0.000 1.036 192 V CA -0.578 61.536 62.300 -0.311 0.000 0.889 192 V CB 0.528 32.241 31.823 -0.184 0.000 0.985 192 V HN 0.107 nan 8.190 nan 0.000 0.459 193 Y N 3.147 123.203 120.300 -0.408 0.000 2.345 193 Y HA 0.737 5.286 4.550 -0.002 0.000 0.331 193 Y C 0.348 176.084 175.900 -0.273 0.000 0.959 193 Y CA -0.335 57.513 58.100 -0.420 0.000 1.204 193 Y CB 1.889 39.761 38.460 -0.979 0.000 1.135 193 Y HN 0.768 nan 8.280 nan 0.000 0.477 194 A N 1.793 124.641 122.820 0.046 0.000 2.413 194 A HA 0.733 5.051 4.320 -0.003 0.000 0.307 194 A C -1.446 176.146 177.584 0.012 0.000 1.087 194 A CA -0.746 51.308 52.037 0.028 0.000 0.750 194 A CB 1.281 20.254 19.000 -0.045 0.000 1.296 194 A HN 0.794 nan 8.150 nan 0.000 0.423 195 c N 1.552 120.048 118.600 -0.174 0.000 2.316 195 c HA 0.678 5.246 4.570 -0.003 0.000 0.324 195 c C -0.297 173.602 174.090 -0.317 0.000 1.226 195 c CA -0.355 55.681 56.329 -0.488 0.000 1.450 195 c CB -0.347 41.781 42.510 -0.637 0.000 2.123 195 c HN 0.904 nan 8.230 nan 0.000 0.454 196 E N 4.573 124.597 120.200 -0.295 0.000 2.134 196 E HA 0.595 4.943 4.350 -0.003 0.000 0.278 196 E C -1.244 175.229 176.600 -0.212 0.000 0.959 196 E CA -0.313 55.967 56.400 -0.200 0.000 0.783 196 E CB 1.386 31.003 29.700 -0.139 0.000 1.095 196 E HN 0.634 nan 8.360 nan 0.000 0.399 197 V N 3.998 123.800 119.914 -0.186 0.000 2.459 197 V HA 0.352 4.471 4.120 -0.003 0.000 0.295 197 V C -0.231 175.787 176.094 -0.127 0.000 1.029 197 V CA -0.572 61.619 62.300 -0.181 0.000 0.874 197 V CB 2.020 33.715 31.823 -0.214 0.000 0.985 197 V HN 0.729 nan 8.190 nan 0.000 0.438 198 T N 4.791 119.280 114.554 -0.108 0.000 2.792 198 T HA 0.554 4.902 4.350 -0.003 0.000 0.280 198 T C -0.881 173.803 174.700 -0.027 0.000 0.990 198 T CA -0.327 61.733 62.100 -0.068 0.000 0.960 198 T CB 0.459 69.284 68.868 -0.071 0.000 0.939 198 T HN 0.774 nan 8.240 nan 0.000 0.439 199 H N 2.036 121.026 119.070 -0.134 0.000 3.079 199 H HA 0.155 4.709 4.556 -0.003 0.000 0.356 199 H C 0.370 175.651 175.328 -0.078 0.000 1.221 199 H CA -0.460 55.507 56.048 -0.134 0.000 1.185 199 H CB 2.046 31.688 29.762 -0.201 0.000 1.882 199 H HN 0.710 nan 8.280 nan 0.000 0.543 200 Q N 2.313 121.746 119.800 -0.612 0.000 2.508 200 Q HA 0.005 4.343 4.340 -0.003 0.000 0.214 200 Q C 0.560 176.505 176.000 -0.093 0.000 0.979 200 Q CA 1.558 57.177 55.803 -0.307 0.000 0.911 200 Q CB -0.002 28.541 28.738 -0.326 0.000 0.969 200 Q HN 0.700 nan 8.270 nan 0.000 0.504 201 G N 0.600 109.467 108.800 0.111 0.000 3.088 201 G HA2 0.236 4.194 3.960 -0.003 0.000 0.217 201 G HA3 0.236 4.194 3.960 -0.003 0.000 0.217 201 G C 0.085 175.050 174.900 0.109 0.000 1.159 201 G CA -0.361 44.849 45.100 0.182 0.000 0.760 201 G HN 0.193 nan 8.290 nan 0.000 0.550 202 L N 0.683 121.950 121.223 0.075 0.000 2.334 202 L HA 0.305 4.643 4.340 -0.003 0.000 0.276 202 L C 1.298 178.169 176.870 0.001 0.000 1.014 202 L CA -0.725 54.130 54.840 0.026 0.000 0.815 202 L CB 2.150 44.216 42.059 0.011 0.000 1.268 202 L HN 0.025 nan 8.230 nan 0.000 0.428 203 S N -0.054 115.643 115.700 -0.005 0.000 2.406 203 S HA 0.004 4.472 4.470 -0.003 0.000 0.228 203 S C 0.576 175.164 174.600 -0.020 0.000 1.020 203 S CA 0.418 58.611 58.200 -0.012 0.000 0.965 203 S CB -0.137 63.056 63.200 -0.010 0.000 0.798 203 S HN 0.761 nan 8.310 nan 0.000 0.488 204 S N -0.011 115.675 115.700 -0.023 0.000 2.596 204 S HA 0.596 5.065 4.470 -0.003 0.000 0.270 204 S C -3.496 171.081 174.600 -0.039 0.000 1.155 204 S CA -1.790 56.391 58.200 -0.031 0.000 0.827 204 S CB 0.622 63.804 63.200 -0.030 0.000 1.130 204 S HN -0.120 nan 8.310 nan 0.000 0.467 205 P HA 0.207 nan 4.420 nan 0.000 0.264 205 P C -1.016 176.241 177.300 -0.071 0.000 1.183 205 P CA -0.128 62.934 63.100 -0.063 0.000 0.763 205 P CB 0.293 31.954 31.700 -0.065 0.000 0.807 206 V N 4.244 124.104 119.914 -0.090 0.000 2.481 206 V HA 0.360 4.479 4.120 -0.003 0.000 0.286 206 V C 0.277 176.299 176.094 -0.119 0.000 1.042 206 V CA 0.049 62.288 62.300 -0.101 0.000 0.928 206 V CB 1.712 33.463 31.823 -0.119 0.000 0.986 206 V HN 0.524 nan 8.190 nan 0.000 0.462 207 T N 5.234 119.725 114.554 -0.106 0.000 2.840 207 T HA 0.460 4.808 4.350 -0.003 0.000 0.287 207 T C -0.574 174.069 174.700 -0.096 0.000 0.991 207 T CA -0.868 61.167 62.100 -0.108 0.000 0.964 207 T CB 1.176 69.994 68.868 -0.084 0.000 0.954 207 T HN 0.392 nan 8.240 nan 0.000 0.438 208 K N 2.617 122.954 120.400 -0.104 0.000 2.244 208 K HA 0.770 5.089 4.320 -0.003 0.000 0.260 208 K C -0.187 176.410 176.600 -0.005 0.000 0.951 208 K CA -0.612 55.637 56.287 -0.064 0.000 0.826 208 K CB 1.983 34.428 32.500 -0.092 0.000 1.108 208 K HN 0.826 nan 8.250 nan 0.000 0.433 209 S N 1.276 117.004 115.700 0.047 0.000 2.685 209 S HA 0.851 5.319 4.470 -0.003 0.000 0.282 209 S C -0.824 173.900 174.600 0.207 0.000 1.159 209 S CA -0.990 57.252 58.200 0.070 0.000 0.833 209 S CB 1.335 64.530 63.200 -0.008 0.000 1.151 209 S HN 0.534 nan 8.310 nan 0.000 0.485 210 F N -1.255 118.785 119.950 0.150 0.000 2.678 210 F HA 0.702 5.227 4.527 -0.003 0.000 0.308 210 F C -1.648 174.269 175.800 0.196 0.000 1.118 210 F CA -1.029 57.058 58.000 0.146 0.000 0.959 210 F CB 1.079 40.169 39.000 0.150 0.000 1.305 210 F HN 0.477 nan 8.300 nan 0.000 0.443 211 N N 1.926 120.869 118.700 0.404 0.000 2.399 211 N HA 0.296 5.035 4.740 -0.003 0.000 0.295 211 N C -1.091 174.691 175.510 0.453 0.000 1.048 211 N CA -0.749 52.473 53.050 0.287 0.000 0.886 211 N CB 2.315 40.897 38.487 0.158 0.000 1.185 211 N HN 0.735 nan 8.380 nan 0.000 0.487 212 R N 1.274 122.019 120.500 0.408 0.000 2.421 212 R HA 0.356 4.694 4.340 -0.003 0.000 0.305 212 R C 0.356 176.761 176.300 0.175 0.000 1.039 212 R CA 0.450 56.739 56.100 0.317 0.000 1.003 212 R CB -0.371 29.982 30.300 0.088 0.000 0.959 212 R HN 0.813 nan 8.270 nan 0.000 0.427 213 G N 0.000 108.893 108.800 0.155 0.000 5.446 213 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 213 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 213 G CA 0.000 45.159 45.100 0.098 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925