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 1dn0_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScGASQSVS SNYLAWYQQK PGQAPRLLIY DATA SEQUENCE DASSRATGIP DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYGSSPLTFG DATA SEQUENCE GGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC 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 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 I N 2.351 122.924 120.570 0.005 0.000 2.436 2 I HA 0.127 4.297 4.170 0.000 0.000 0.289 2 I C -0.073 176.050 176.117 0.011 0.000 1.083 2 I CA -0.753 60.550 61.300 0.005 0.000 1.372 2 I CB 0.806 38.800 38.000 -0.009 0.000 1.408 2 I HN 0.327 nan 8.210 nan 0.000 0.516 3 V N 8.129 128.056 119.914 0.021 0.000 2.498 3 V HA 0.264 4.384 4.120 0.000 0.000 0.279 3 V C 0.289 176.405 176.094 0.035 0.000 1.048 3 V CA -0.404 61.915 62.300 0.032 0.000 0.967 3 V CB 1.294 33.139 31.823 0.036 0.000 0.988 3 V HN 0.469 nan 8.190 nan 0.000 0.473 4 L N 4.920 126.167 121.223 0.041 0.000 2.296 4 L HA 0.611 4.951 4.340 0.000 0.000 0.286 4 L C 0.152 177.065 176.870 0.071 0.000 1.023 4 L CA -0.182 54.683 54.840 0.042 0.000 0.812 4 L CB 1.957 44.021 42.059 0.008 0.000 1.223 4 L HN 0.762 nan 8.230 nan 0.000 0.421 5 T N 1.520 116.120 114.554 0.078 0.000 2.812 5 T HA 0.446 4.796 4.350 0.000 0.000 0.282 5 T C -0.564 174.203 174.700 0.111 0.000 0.990 5 T CA -0.653 61.503 62.100 0.093 0.000 0.960 5 T CB 1.385 70.300 68.868 0.079 0.000 0.948 5 T HN 0.588 nan 8.240 nan 0.000 0.438 6 Q N 2.358 122.237 119.800 0.131 0.000 2.230 6 Q HA 0.665 5.005 4.340 0.000 0.000 0.253 6 Q C -0.424 175.658 176.000 0.138 0.000 0.919 6 Q CA -0.877 55.023 55.803 0.161 0.000 0.908 6 Q CB 1.848 30.704 28.738 0.198 0.000 1.245 6 Q HN 0.922 nan 8.270 nan 0.000 0.437 7 S N 0.850 116.635 115.700 0.142 0.000 2.556 7 S HA 0.693 5.163 4.470 0.000 0.000 0.271 7 S C -2.859 171.805 174.600 0.107 0.000 1.135 7 S CA -1.449 56.816 58.200 0.108 0.000 0.858 7 S CB 2.002 65.254 63.200 0.087 0.000 1.114 7 S HN 0.321 nan 8.310 nan 0.000 0.468 8 P HA 0.405 nan 4.420 nan 0.000 0.278 8 P C 0.761 178.111 177.300 0.083 0.000 1.266 8 P CA -0.480 62.664 63.100 0.073 0.000 0.807 8 P CB 0.687 32.422 31.700 0.059 0.000 1.094 9 A N 0.549 123.414 122.820 0.074 0.000 1.930 9 A HA 0.014 4.334 4.320 0.000 0.000 0.217 9 A C 0.918 178.552 177.584 0.082 0.000 1.175 9 A CA 1.627 53.710 52.037 0.077 0.000 0.627 9 A CB -0.913 18.125 19.000 0.064 0.000 0.815 9 A HN 0.601 nan 8.150 nan 0.000 0.443 10 T N -0.662 113.941 114.554 0.081 0.000 2.952 10 T HA 0.582 4.932 4.350 0.000 0.000 0.305 10 T C -1.140 173.620 174.700 0.099 0.000 1.064 10 T CA -0.350 61.809 62.100 0.099 0.000 1.008 10 T CB 1.472 70.393 68.868 0.089 0.000 1.078 10 T HN 0.161 nan 8.240 nan 0.000 0.459 11 L N 2.212 123.507 121.223 0.121 0.000 2.356 11 L HA 0.586 4.926 4.340 0.000 0.000 0.277 11 L C -0.224 176.748 176.870 0.169 0.000 0.996 11 L CA -0.650 54.256 54.840 0.111 0.000 0.822 11 L CB 1.987 44.089 42.059 0.070 0.000 1.256 11 L HN 0.564 nan 8.230 nan 0.000 0.413 12 S N 5.020 120.820 115.700 0.167 0.000 2.498 12 S HA 0.718 5.188 4.470 0.000 0.000 0.324 12 S C -0.504 174.214 174.600 0.197 0.000 1.071 12 S CA -0.424 57.908 58.200 0.220 0.000 1.113 12 S CB 0.655 63.988 63.200 0.223 0.000 0.976 12 S HN 0.345 nan 8.310 nan 0.000 0.462 13 L N 1.917 123.296 121.223 0.259 0.000 2.415 13 L HA 0.595 4.935 4.340 0.000 0.000 0.256 13 L C -0.239 176.782 176.870 0.252 0.000 1.010 13 L CA -0.784 54.198 54.840 0.237 0.000 0.826 13 L CB 2.494 44.683 42.059 0.217 0.000 1.405 13 L HN 0.513 nan 8.230 nan 0.000 0.410 14 S N 0.210 116.009 115.700 0.165 0.000 2.690 14 S HA 0.613 5.083 4.470 0.000 0.000 0.291 14 S C -2.688 172.049 174.600 0.228 0.000 1.138 14 S CA -1.573 56.690 58.200 0.106 0.000 1.013 14 S CB 1.217 64.434 63.200 0.028 0.000 1.053 14 S HN 0.298 nan 8.310 nan 0.000 0.539 15 P HA 0.323 nan 4.420 nan 0.000 0.268 15 P C 1.025 178.390 177.300 0.108 0.000 1.205 15 P CA 0.803 64.046 63.100 0.237 0.000 0.771 15 P CB 0.285 32.087 31.700 0.169 0.000 0.858 16 G N 0.919 109.757 108.800 0.065 0.000 2.254 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 16 G C 0.262 175.159 174.900 -0.004 0.000 1.003 16 G CA -0.274 44.836 45.100 0.017 0.000 0.622 16 G HN 0.543 nan 8.290 nan 0.000 0.507 17 E N 0.120 120.328 120.200 0.013 0.000 2.620 17 E HA 0.497 4.847 4.350 0.000 0.000 0.255 17 E C 0.390 176.955 176.600 -0.060 0.000 1.346 17 E CA -0.570 55.825 56.400 -0.008 0.000 1.013 17 E CB 0.759 30.473 29.700 0.025 0.000 1.131 17 E HN 0.358 nan 8.360 nan 0.000 0.608 18 R N -0.087 120.370 120.500 -0.072 0.000 2.437 18 R HA 0.509 4.849 4.340 0.000 0.000 0.310 18 R C -1.539 174.683 176.300 -0.130 0.000 0.955 18 R CA -0.348 55.681 56.100 -0.120 0.000 0.851 18 R CB 1.334 31.573 30.300 -0.102 0.000 1.161 18 R HN 0.487 nan 8.270 nan 0.000 0.446 19 A N 2.623 125.324 122.820 -0.199 0.000 2.317 19 A HA 0.486 4.806 4.320 0.000 0.000 0.327 19 A C -0.547 176.909 177.584 -0.213 0.000 1.178 19 A CA -0.577 51.343 52.037 -0.197 0.000 0.817 19 A CB 1.364 20.201 19.000 -0.272 0.000 1.189 19 A HN 0.769 nan 8.150 nan 0.000 0.489 20 T N 1.408 115.872 114.554 -0.150 0.000 2.847 20 T HA 0.598 4.948 4.350 0.000 0.000 0.291 20 T C -0.675 173.964 174.700 -0.101 0.000 0.998 20 T CA -0.606 61.408 62.100 -0.143 0.000 0.967 20 T CB 0.308 69.121 68.868 -0.092 0.000 0.954 20 T HN 0.418 nan 8.240 nan 0.000 0.441 21 L N 3.181 124.319 121.223 -0.142 0.000 2.295 21 L HA 0.569 4.909 4.340 0.000 0.000 0.285 21 L C 0.279 177.233 176.870 0.141 0.000 1.035 21 L CA -0.741 54.078 54.840 -0.035 0.000 0.806 21 L CB 1.587 43.549 42.059 -0.162 0.000 1.214 21 L HN 0.721 nan 8.230 nan 0.000 0.426 22 S N 1.595 117.433 115.700 0.229 0.000 2.549 22 S HA 0.481 4.952 4.470 0.000 0.000 0.297 22 S C -0.613 174.204 174.600 0.360 0.000 1.115 22 S CA -0.514 57.858 58.200 0.287 0.000 1.059 22 S CB 2.024 65.322 63.200 0.163 0.000 1.046 22 S HN 0.749 nan 8.310 nan 0.000 0.506 23 c N 3.163 121.973 118.600 0.350 0.000 2.478 23 c HA 0.772 5.342 4.570 0.000 0.000 0.334 23 c C 0.337 174.550 174.090 0.206 0.000 1.106 23 c CA -0.323 56.130 56.329 0.206 0.000 1.363 23 c CB -0.800 41.693 42.510 -0.028 0.000 1.941 23 c HN 0.965 nan 8.230 nan 0.000 0.436 24 G N 3.934 112.822 108.800 0.148 0.000 2.371 24 G HA2 0.737 4.697 3.960 0.000 0.000 0.326 24 G HA3 0.737 4.697 3.960 0.000 0.000 0.326 24 G C -0.344 174.625 174.900 0.115 0.000 1.127 24 G CA 0.014 45.196 45.100 0.135 0.000 0.885 24 G HN 1.421 nan 8.290 nan 0.000 0.477 25 A N 1.019 123.917 122.820 0.130 0.000 2.306 25 A HA 0.631 4.951 4.320 0.000 0.000 0.330 25 A C 1.245 178.867 177.584 0.064 0.000 1.146 25 A CA 0.082 52.176 52.037 0.095 0.000 0.827 25 A CB 1.278 20.360 19.000 0.136 0.000 1.178 25 A HN 1.374 nan 8.150 nan 0.000 0.490 26 S N 0.430 116.157 115.700 0.044 0.000 2.593 26 S HA 0.200 4.670 4.470 0.000 0.000 0.217 26 S C 0.421 175.037 174.600 0.027 0.000 0.966 26 S CA 0.204 58.424 58.200 0.033 0.000 0.914 26 S CB -0.278 62.939 63.200 0.028 0.000 0.776 26 S HN 0.715 nan 8.310 nan 0.000 0.523 27 Q N -0.029 119.790 119.800 0.032 0.000 2.630 27 Q HA 0.401 4.741 4.340 0.000 0.000 0.295 27 Q C -1.415 174.607 176.000 0.037 0.000 0.944 27 Q CA -0.670 55.147 55.803 0.024 0.000 0.766 27 Q CB 1.631 30.378 28.738 0.014 0.000 1.471 27 Q HN 0.161 nan 8.270 nan 0.000 0.416 28 S N 0.376 116.091 115.700 0.026 0.000 2.531 28 S HA 0.209 4.679 4.470 0.000 0.000 0.279 28 S C -0.326 174.300 174.600 0.044 0.000 1.305 28 S CA -0.390 57.832 58.200 0.037 0.000 1.058 28 S CB 0.267 63.472 63.200 0.009 0.000 0.899 28 S HN 0.335 nan 8.310 nan 0.000 0.493 29 V N 6.322 126.299 119.914 0.105 0.000 2.353 29 V HA 0.182 4.302 4.120 0.000 0.000 0.264 29 V C 0.533 176.616 176.094 -0.018 0.000 1.049 29 V CA -0.468 61.854 62.300 0.037 0.000 0.896 29 V CB 0.435 32.264 31.823 0.011 0.000 1.025 29 V HN 1.000 nan 8.190 nan 0.000 0.475 30 S N 4.037 119.687 115.700 -0.083 0.000 2.599 30 S HA -0.022 4.448 4.470 0.000 0.000 0.303 30 S C 1.283 175.685 174.600 -0.330 0.000 1.267 30 S CA 0.561 58.663 58.200 -0.163 0.000 1.055 30 S CB 0.192 63.289 63.200 -0.171 0.000 0.790 30 S HN 1.082 nan 8.310 nan 0.000 0.500 31 S N 2.322 117.825 115.700 -0.329 0.000 3.257 31 S HA -0.239 4.231 4.470 0.000 0.000 0.300 31 S C 0.523 174.955 174.600 -0.281 0.000 1.275 31 S CA 0.931 58.858 58.200 -0.455 0.000 1.023 31 S CB -1.424 61.130 63.200 -1.076 0.000 1.180 31 S HN 0.868 nan 8.310 nan 0.000 0.660 32 N N -1.197 117.445 118.700 -0.096 0.000 2.741 32 N HA -0.190 4.550 4.740 0.000 0.000 0.250 32 N C -0.447 175.065 175.510 0.004 0.000 1.115 32 N CA 1.073 54.168 53.050 0.075 0.000 0.724 32 N CB -2.064 36.520 38.487 0.161 0.000 1.090 32 N HN 0.804 nan 8.380 nan 0.000 0.558 33 Y N 0.136 120.180 120.300 -0.427 0.000 2.518 33 Y HA 0.146 4.696 4.550 0.000 0.000 0.337 33 Y C 0.873 176.062 175.900 -1.185 0.000 1.261 33 Y CA -0.550 56.916 58.100 -1.056 0.000 1.856 33 Y CB 0.020 37.654 38.460 -1.378 0.000 1.798 33 Y HN 0.117 nan 8.280 nan 0.000 0.440 34 L N 2.531 123.442 121.223 -0.521 0.000 2.381 34 L HA 0.798 5.138 4.340 0.000 0.000 0.274 34 L C -0.890 175.896 176.870 -0.139 0.000 0.988 34 L CA -0.313 54.213 54.840 -0.523 0.000 0.824 34 L CB 1.326 42.757 42.059 -1.047 0.000 1.263 34 L HN 0.322 nan 8.230 nan 0.000 0.410 35 A N 3.665 126.450 122.820 -0.059 0.000 2.354 35 A HA 0.857 5.177 4.320 0.000 0.000 0.321 35 A C -1.965 175.505 177.584 -0.190 0.000 1.125 35 A CA -0.463 51.558 52.037 -0.027 0.000 0.799 35 A CB 0.833 19.810 19.000 -0.038 0.000 1.293 35 A HN 0.738 nan 8.150 nan 0.000 0.452 36 W N -0.566 120.647 121.300 -0.145 0.000 2.844 36 W HA 0.678 5.338 4.660 0.000 0.000 0.340 36 W C -1.265 175.128 176.519 -0.209 0.000 1.093 36 W CA -0.001 57.346 57.345 0.004 0.000 1.212 36 W CB 1.608 31.137 29.460 0.114 0.000 1.422 36 W HN 0.624 nan 8.180 nan 0.000 0.515 37 Y N 0.629 121.238 120.300 0.515 0.000 2.576 37 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 37 Y C -0.162 175.897 175.900 0.264 0.000 1.018 37 Y CA -1.399 56.900 58.100 0.333 0.000 1.050 37 Y CB 2.202 40.850 38.460 0.313 0.000 1.280 37 Y HN 0.278 nan 8.280 nan 0.000 0.474 38 Q N 2.011 121.941 119.800 0.217 0.000 2.312 38 Q HA 0.439 4.780 4.340 0.000 0.000 0.263 38 Q C -1.608 174.373 176.000 -0.030 0.000 0.995 38 Q CA -0.894 54.811 55.803 -0.164 0.000 0.853 38 Q CB 2.153 30.730 28.738 -0.269 0.000 1.300 38 Q HN 0.810 nan 8.270 nan 0.000 0.448 39 Q N 2.870 122.612 119.800 -0.097 0.000 2.323 39 Q HA 0.420 4.760 4.340 0.000 0.000 0.271 39 Q C -1.688 174.290 176.000 -0.036 0.000 1.048 39 Q CA -0.540 55.269 55.803 0.009 0.000 0.792 39 Q CB 1.808 30.637 28.738 0.152 0.000 1.280 39 Q HN 0.465 nan 8.270 nan 0.000 0.441 40 K N 3.627 124.020 120.400 -0.011 0.000 2.203 40 K HA 0.500 4.820 4.320 0.000 0.000 0.251 40 K C -2.552 174.057 176.600 0.014 0.000 0.944 40 K CA -2.286 54.001 56.287 -0.000 0.000 0.829 40 K CB 1.598 34.099 32.500 0.002 0.000 1.125 40 K HN 0.445 nan 8.250 nan 0.000 0.430 41 P HA -0.141 nan 4.420 nan 0.000 0.255 41 P C 0.527 177.835 177.300 0.013 0.000 1.151 41 P CA 1.211 64.325 63.100 0.024 0.000 0.767 41 P CB 0.079 31.795 31.700 0.026 0.000 0.736 42 G N 1.370 110.175 108.800 0.009 0.000 2.205 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 42 G C 0.115 175.010 174.900 -0.008 0.000 0.980 42 G CA -0.150 44.949 45.100 -0.001 0.000 0.632 42 G HN 0.546 nan 8.290 nan 0.000 0.533 43 Q N 0.226 120.022 119.800 -0.007 0.000 2.194 43 Q HA 0.810 5.150 4.340 0.000 0.000 0.245 43 Q C 0.546 176.530 176.000 -0.026 0.000 0.993 43 Q CA -0.108 55.687 55.803 -0.013 0.000 0.930 43 Q CB 0.833 29.567 28.738 -0.007 0.000 1.238 43 Q HN 0.918 nan 8.270 nan 0.000 0.486 44 A N 1.289 124.090 122.820 -0.032 0.000 2.351 44 A HA 0.542 4.862 4.320 0.000 0.000 0.257 44 A C -2.068 175.494 177.584 -0.036 0.000 1.087 44 A CA -1.064 50.940 52.037 -0.054 0.000 0.798 44 A CB -0.658 18.313 19.000 -0.049 0.000 1.033 44 A HN 0.429 nan 8.150 nan 0.000 0.488 45 P HA 0.232 nan 4.420 nan 0.000 0.269 45 P C -0.491 176.873 177.300 0.107 0.000 1.215 45 P CA 0.045 63.141 63.100 -0.006 0.000 0.780 45 P CB 0.415 31.980 31.700 -0.226 0.000 0.898 46 R N 2.913 123.542 120.500 0.216 0.000 2.439 46 R HA 0.367 4.707 4.340 0.000 0.000 0.310 46 R C -0.587 175.885 176.300 0.287 0.000 0.955 46 R CA -0.826 55.390 56.100 0.194 0.000 0.853 46 R CB 0.651 30.995 30.300 0.073 0.000 1.171 46 R HN 0.490 nan 8.270 nan 0.000 0.449 47 L N 6.544 127.915 121.223 0.246 0.000 2.513 47 L HA -0.018 4.322 4.340 0.000 0.000 0.272 47 L C 0.312 177.148 176.870 -0.057 0.000 1.187 47 L CA 0.540 55.370 54.840 -0.016 0.000 0.895 47 L CB 0.671 42.713 42.059 -0.028 0.000 1.147 47 L HN 0.887 nan 8.230 nan 0.000 0.483 48 L N 5.509 126.679 121.223 -0.088 0.000 2.433 48 L HA 0.271 4.611 4.340 0.000 0.000 0.200 48 L C 0.162 177.047 176.870 0.024 0.000 1.059 48 L CA 0.249 55.051 54.840 -0.062 0.000 0.835 48 L CB 0.491 42.529 42.059 -0.035 0.000 1.076 48 L HN 0.484 nan 8.230 nan 0.000 0.481 49 I N -0.627 120.003 120.570 0.099 0.000 2.769 49 I HA 0.313 4.483 4.170 0.000 0.000 0.298 49 I C -1.183 175.069 176.117 0.224 0.000 1.128 49 I CA -0.626 60.779 61.300 0.174 0.000 1.031 49 I CB 2.000 40.159 38.000 0.265 0.000 1.235 49 I HN 0.026 nan 8.210 nan 0.000 0.423 50 Y N 0.259 120.595 120.300 0.060 0.000 2.588 50 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 50 Y C -0.403 175.583 175.900 0.143 0.000 1.065 50 Y CA -1.190 56.950 58.100 0.067 0.000 1.038 50 Y CB 1.073 39.515 38.460 -0.029 0.000 1.297 50 Y HN 0.560 nan 8.280 nan 0.000 0.467 51 D N 1.163 121.720 120.400 0.262 0.000 2.772 51 D HA -0.225 4.416 4.640 0.000 0.000 0.233 51 D C 1.095 177.437 176.300 0.070 0.000 1.143 51 D CA 1.779 55.889 54.000 0.182 0.000 0.700 51 D CB -1.270 39.613 40.800 0.138 0.000 1.076 51 D HN 1.505 nan 8.370 nan 0.000 0.430 52 A N -1.491 121.378 122.820 0.082 0.000 2.617 52 A HA -0.380 3.940 4.320 0.000 0.000 0.236 52 A C 1.747 179.441 177.584 0.184 0.000 0.551 52 A CA 3.093 55.231 52.037 0.170 0.000 1.144 52 A CB -1.782 17.389 19.000 0.286 0.000 1.384 52 A HN 1.340 nan 8.150 nan 0.000 0.694 53 S N -1.880 113.850 115.700 0.050 0.000 2.787 53 S HA 0.560 5.030 4.470 0.000 0.000 0.255 53 S C 0.203 174.743 174.600 -0.100 0.000 1.051 53 S CA 0.848 59.057 58.200 0.014 0.000 1.124 53 S CB 0.245 63.465 63.200 0.032 0.000 1.104 53 S HN 1.038 nan 8.310 nan 0.000 0.623 54 S N 2.320 117.838 115.700 -0.302 0.000 2.525 54 S HA 0.474 4.944 4.470 0.000 0.000 0.278 54 S C -0.043 174.362 174.600 -0.325 0.000 1.234 54 S CA -0.674 57.257 58.200 -0.450 0.000 1.058 54 S CB 0.957 63.570 63.200 -0.978 0.000 0.983 54 S HN 0.354 nan 8.310 nan 0.000 0.495 55 R N 1.587 122.048 120.500 -0.065 0.000 2.390 55 R HA 0.448 4.788 4.340 0.000 0.000 0.291 55 R C 0.354 176.799 176.300 0.242 0.000 1.070 55 R CA -0.282 55.862 56.100 0.073 0.000 1.014 55 R CB 0.630 30.970 30.300 0.066 0.000 1.007 55 R HN 0.741 nan 8.270 nan 0.000 0.466 56 A N 2.130 125.093 122.820 0.238 0.000 2.386 56 A HA 0.144 4.464 4.320 0.000 0.000 0.248 56 A C 0.118 177.750 177.584 0.080 0.000 1.082 56 A CA -0.488 51.658 52.037 0.181 0.000 0.789 56 A CB 0.212 19.251 19.000 0.065 0.000 1.025 56 A HN 0.787 nan 8.150 nan 0.000 0.490 57 T N 0.110 114.685 114.554 0.036 0.000 2.891 57 T HA 0.372 4.722 4.350 0.000 0.000 0.296 57 T C 1.432 176.139 174.700 0.012 0.000 1.025 57 T CA 0.600 62.714 62.100 0.023 0.000 1.149 57 T CB 0.249 69.118 68.868 0.002 0.000 1.007 57 T HN 2.345 nan 8.240 nan 0.000 0.528 58 G N 2.454 111.266 108.800 0.019 0.000 2.268 58 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 58 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 58 G C 0.247 175.151 174.900 0.007 0.000 1.010 58 G CA -0.192 44.915 45.100 0.011 0.000 0.618 58 G HN 0.773 nan 8.290 nan 0.000 0.516 59 I N 4.011 124.576 120.570 -0.009 0.000 2.668 59 I HA 0.171 4.341 4.170 0.000 0.000 0.285 59 I C -0.989 175.161 176.117 0.055 0.000 1.168 59 I CA -1.754 59.516 61.300 -0.049 0.000 1.424 59 I CB -0.182 37.755 38.000 -0.106 0.000 1.377 59 I HN 0.099 nan 8.210 nan 0.000 0.560 60 P HA 0.012 nan 4.420 nan 0.000 0.270 60 P C 0.277 177.706 177.300 0.214 0.000 1.223 60 P CA -0.146 63.063 63.100 0.182 0.000 0.785 60 P CB 0.626 32.456 31.700 0.216 0.000 0.923 61 D N 1.458 121.929 120.400 0.118 0.000 2.378 61 D HA -0.141 4.499 4.640 0.000 0.000 0.227 61 D C 1.373 177.699 176.300 0.044 0.000 1.012 61 D CA 0.475 54.527 54.000 0.086 0.000 0.905 61 D CB -0.417 40.410 40.800 0.044 0.000 0.895 61 D HN 0.487 nan 8.370 nan 0.000 0.532 62 R N -0.573 119.934 120.500 0.011 0.000 2.285 62 R HA 0.002 4.342 4.340 0.000 0.000 0.213 62 R C -0.095 176.015 176.300 -0.316 0.000 1.068 62 R CA 0.258 56.265 56.100 -0.155 0.000 1.004 62 R CB -0.651 29.513 30.300 -0.226 0.000 0.873 62 R HN 0.016 nan 8.270 nan 0.000 0.467 63 F N 1.237 121.135 119.950 -0.087 0.000 2.405 63 F HA 0.314 4.841 4.527 0.000 0.000 0.355 63 F C 0.118 175.848 175.800 -0.118 0.000 1.121 63 F CA -0.495 57.429 58.000 -0.125 0.000 1.112 63 F CB 1.865 40.812 39.000 -0.088 0.000 1.126 63 F HN -0.082 nan 8.300 nan 0.000 0.481 64 S N 2.817 118.489 115.700 -0.046 0.000 2.647 64 S HA 0.760 5.230 4.470 0.000 0.000 0.300 64 S C -0.355 174.196 174.600 -0.082 0.000 1.129 64 S CA -0.552 57.621 58.200 -0.045 0.000 1.029 64 S CB 0.905 64.067 63.200 -0.064 0.000 1.007 64 S HN 0.850 nan 8.310 nan 0.000 0.484 65 G N 2.413 111.199 108.800 -0.024 0.000 2.371 65 G HA2 0.661 4.621 3.960 0.000 0.000 0.326 65 G HA3 0.661 4.621 3.960 0.000 0.000 0.326 65 G C -0.383 174.584 174.900 0.111 0.000 1.127 65 G CA -0.360 44.757 45.100 0.028 0.000 0.885 65 G HN 1.154 nan 8.290 nan 0.000 0.477 66 S N -0.108 115.703 115.700 0.185 0.000 2.776 66 S HA 0.961 5.431 4.470 0.000 0.000 0.292 66 S C 0.107 174.837 174.600 0.217 0.000 1.187 66 S CA 0.021 58.314 58.200 0.154 0.000 0.834 66 S CB 1.552 64.788 63.200 0.060 0.000 1.199 66 S HN 2.551 nan 8.310 nan 0.000 0.514 67 G N -0.162 108.675 108.800 0.063 0.000 2.498 67 G HA2 0.446 4.407 3.960 0.000 0.000 0.651 67 G HA3 0.446 4.407 3.960 0.000 0.000 0.651 67 G C -0.436 174.304 174.900 -0.266 0.000 1.284 67 G CA 0.247 45.250 45.100 -0.162 0.000 0.950 67 G HN 2.542 nan 8.290 nan 0.000 0.511 68 S N -2.044 113.231 115.700 -0.708 0.000 2.645 68 S HA 0.839 5.309 4.470 0.000 0.000 0.268 68 S C 1.315 175.589 174.600 -0.543 0.000 1.110 68 S CA 0.673 58.620 58.200 -0.422 0.000 0.823 68 S CB 1.024 64.139 63.200 -0.142 0.000 1.091 68 S HN 3.195 nan 8.310 nan 0.000 0.466 69 G N 1.530 110.220 108.800 -0.184 0.000 2.846 69 G HA2 -0.327 3.633 3.960 0.000 0.000 0.317 69 G HA3 -0.327 3.633 3.960 0.000 0.000 0.317 69 G C 0.836 175.713 174.900 -0.038 0.000 1.210 69 G CA 1.730 46.769 45.100 -0.101 0.000 0.972 69 G HN 2.404 nan 8.290 nan 0.000 0.567 70 T N -2.492 111.990 114.554 -0.120 0.000 3.111 70 T HA 0.492 4.842 4.350 0.000 0.000 0.284 70 T C -0.186 174.489 174.700 -0.042 0.000 0.983 70 T CA 1.127 63.233 62.100 0.010 0.000 0.900 70 T CB 0.831 69.706 68.868 0.010 0.000 1.132 70 T HN 0.717 nan 8.240 nan 0.000 0.531 71 D N 0.354 120.563 120.400 -0.320 0.000 2.575 71 D HA 0.525 5.165 4.640 0.000 0.000 0.250 71 D C -1.439 174.620 176.300 -0.402 0.000 1.279 71 D CA -0.642 53.246 54.000 -0.185 0.000 0.925 71 D CB 0.838 41.572 40.800 -0.111 0.000 1.261 71 D HN 0.138 nan 8.370 nan 0.000 0.567 72 F N 0.942 120.950 119.950 0.097 0.000 2.579 72 F HA 0.671 5.199 4.527 0.000 0.000 0.324 72 F C 0.748 176.737 175.800 0.314 0.000 1.058 72 F CA -0.714 57.393 58.000 0.179 0.000 0.944 72 F CB 2.484 41.572 39.000 0.147 0.000 1.245 72 F HN 0.115 nan 8.300 nan 0.000 0.477 73 T N 1.644 116.523 114.554 0.542 0.000 2.923 73 T HA 0.634 4.984 4.350 0.000 0.000 0.311 73 T C -2.191 172.581 174.700 0.121 0.000 1.183 73 T CA -0.622 61.699 62.100 0.369 0.000 1.020 73 T CB 1.405 70.356 68.868 0.138 0.000 1.165 73 T HN 0.598 nan 8.240 nan 0.000 0.482 74 L N 3.447 124.431 121.223 -0.399 0.000 2.325 74 L HA 0.774 5.114 4.340 0.000 0.000 0.281 74 L C -0.476 176.100 176.870 -0.489 0.000 1.004 74 L CA 0.126 54.472 54.840 -0.823 0.000 0.823 74 L CB 1.890 42.856 42.059 -1.822 0.000 1.236 74 L HN 0.813 nan 8.230 nan 0.000 0.415 75 T N 6.767 121.111 114.554 -0.349 0.000 2.770 75 T HA 0.578 4.928 4.350 0.000 0.000 0.283 75 T C -0.171 174.306 174.700 -0.372 0.000 0.988 75 T CA -0.077 61.845 62.100 -0.298 0.000 0.957 75 T CB 0.567 69.322 68.868 -0.189 0.000 0.930 75 T HN 0.435 nan 8.240 nan 0.000 0.443 76 I N 3.013 123.304 120.570 -0.464 0.000 2.330 76 I HA 0.301 4.471 4.170 0.000 0.000 0.286 76 I C 0.594 176.442 176.117 -0.449 0.000 1.025 76 I CA -0.551 60.357 61.300 -0.653 0.000 1.197 76 I CB 1.100 38.595 38.000 -0.842 0.000 1.358 76 I HN 0.481 nan 8.210 nan 0.000 0.467 77 S N 4.941 120.421 115.700 -0.366 0.000 2.632 77 S HA 0.349 4.820 4.470 0.000 0.000 0.267 77 S C 0.429 174.890 174.600 -0.232 0.000 1.276 77 S CA -0.648 57.408 58.200 -0.239 0.000 0.998 77 S CB 0.606 63.703 63.200 -0.172 0.000 0.953 77 S HN 0.649 nan 8.310 nan 0.000 0.547 78 R N 0.175 120.583 120.500 -0.153 0.000 3.038 78 R HA -0.176 4.164 4.340 0.000 0.000 0.242 78 R C -0.928 175.294 176.300 -0.131 0.000 0.866 78 R CA -0.202 55.831 56.100 -0.112 0.000 0.601 78 R CB -1.780 28.469 30.300 -0.084 0.000 1.107 78 R HN 0.247 nan 8.270 nan 0.000 0.492 79 L N 1.420 122.550 121.223 -0.154 0.000 2.678 79 L HA -0.088 4.252 4.340 0.000 0.000 0.285 79 L C 0.943 177.789 176.870 -0.041 0.000 1.233 79 L CA 1.334 56.063 54.840 -0.185 0.000 0.920 79 L CB 0.093 42.043 42.059 -0.180 0.000 1.176 79 L HN 0.280 nan 8.230 nan 0.000 0.495 80 E N 5.446 125.625 120.200 -0.035 0.000 2.232 80 E HA 0.390 4.741 4.350 0.000 0.000 0.264 80 E C -1.738 174.991 176.600 0.216 0.000 0.973 80 E CA -1.606 54.844 56.400 0.084 0.000 0.849 80 E CB 1.361 31.102 29.700 0.068 0.000 1.198 80 E HN 0.327 nan 8.360 nan 0.000 0.407 81 P HA -0.199 nan 4.420 nan 0.000 0.217 81 P C 0.507 178.021 177.300 0.356 0.000 1.148 81 P CA 1.204 64.515 63.100 0.352 0.000 0.828 81 P CB 0.147 31.942 31.700 0.159 0.000 0.783 82 E N -0.653 119.676 120.200 0.214 0.000 2.511 82 E HA -0.132 4.218 4.350 0.000 0.000 0.196 82 E C 0.335 177.048 176.600 0.188 0.000 1.066 82 E CA 0.867 57.375 56.400 0.180 0.000 0.871 82 E CB -0.648 29.130 29.700 0.129 0.000 0.863 82 E HN 0.267 nan 8.360 nan 0.000 0.520 83 D N 0.428 120.914 120.400 0.144 0.000 2.340 83 D HA 0.052 4.692 4.640 0.000 0.000 0.220 83 D C -0.375 175.904 176.300 -0.035 0.000 1.039 83 D CA 0.102 54.166 54.000 0.107 0.000 0.866 83 D CB -0.235 40.529 40.800 -0.061 0.000 0.913 83 D HN 0.135 nan 8.370 nan 0.000 0.523 84 F N 1.335 121.391 119.950 0.177 0.000 2.438 84 F HA 0.457 4.984 4.527 0.000 0.000 0.360 84 F C 0.915 176.796 175.800 0.135 0.000 1.118 84 F CA -0.292 57.808 58.000 0.165 0.000 1.164 84 F CB 0.675 39.732 39.000 0.094 0.000 1.131 84 F HN -0.150 nan 8.300 nan 0.000 0.527 85 A N 1.946 124.901 122.820 0.225 0.000 2.552 85 A HA 0.758 5.078 4.320 0.000 0.000 0.308 85 A C -1.669 175.901 177.584 -0.023 0.000 1.114 85 A CA -0.754 51.306 52.037 0.039 0.000 0.610 85 A CB 0.472 19.395 19.000 -0.129 0.000 1.402 85 A HN 0.227 nan 8.150 nan 0.000 0.563 86 V N 0.169 119.976 119.914 -0.178 0.000 2.612 86 V HA 0.620 4.740 4.120 0.000 0.000 0.301 86 V C -1.248 174.585 176.094 -0.435 0.000 1.046 86 V CA -0.179 62.013 62.300 -0.180 0.000 0.946 86 V CB 1.163 32.884 31.823 -0.169 0.000 1.003 86 V HN 0.668 nan 8.190 nan 0.000 0.459 87 Y N 2.646 122.875 120.300 -0.119 0.000 2.462 87 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 87 Y C -0.684 175.217 175.900 0.003 0.000 0.976 87 Y CA -0.780 57.362 58.100 0.071 0.000 1.044 87 Y CB 1.893 40.467 38.460 0.191 0.000 1.230 87 Y HN 0.511 nan 8.280 nan 0.000 0.455 88 Y N 1.123 121.756 120.300 0.555 0.000 2.499 88 Y HA 0.586 5.136 4.550 0.000 0.000 0.347 88 Y C -0.061 176.071 175.900 0.386 0.000 0.987 88 Y CA -1.253 57.119 58.100 0.452 0.000 1.044 88 Y CB 1.631 40.319 38.460 0.380 0.000 1.245 88 Y HN 0.768 nan 8.280 nan 0.000 0.461 89 c N 1.335 120.049 118.600 0.191 0.000 2.358 89 c HA 0.814 5.384 4.570 0.000 0.000 0.354 89 c C -0.697 173.353 174.090 -0.067 0.000 1.183 89 c CA -0.640 55.487 56.329 -0.336 0.000 2.150 89 c CB 1.441 43.342 42.510 -1.014 0.000 2.361 89 c HN 0.859 nan 8.230 nan 0.000 0.535 90 Q N 1.580 121.255 119.800 -0.209 0.000 2.284 90 Q HA 0.449 4.789 4.340 0.000 0.000 0.269 90 Q C -1.614 174.232 176.000 -0.257 0.000 1.026 90 Q CA -0.003 55.607 55.803 -0.323 0.000 0.831 90 Q CB 2.332 30.796 28.738 -0.457 0.000 1.322 90 Q HN 1.002 nan 8.270 nan 0.000 0.419 91 Q N 2.241 121.882 119.800 -0.266 0.000 2.266 91 Q HA 0.432 4.772 4.340 0.000 0.000 0.261 91 Q C -1.120 174.825 176.000 -0.091 0.000 0.985 91 Q CA -0.323 55.332 55.803 -0.247 0.000 0.873 91 Q CB 0.876 29.459 28.738 -0.259 0.000 1.306 91 Q HN 0.657 nan 8.270 nan 0.000 0.447 92 Y N -0.396 119.837 120.300 -0.112 0.000 2.696 92 Y HA 0.625 5.175 4.550 0.000 0.000 0.255 92 Y C 0.908 176.876 175.900 0.114 0.000 1.103 92 Y CA -0.679 57.386 58.100 -0.058 0.000 1.126 92 Y CB 0.310 38.691 38.460 -0.132 0.000 1.197 92 Y HN 0.686 nan 8.280 nan 0.000 0.574 93 G N 0.793 109.557 108.800 -0.060 0.000 2.494 93 G HA2 0.230 4.190 3.960 0.000 0.000 0.216 93 G HA3 0.230 4.190 3.960 0.000 0.000 0.216 93 G C 0.353 175.275 174.900 0.036 0.000 1.140 93 G CA 0.730 45.835 45.100 0.009 0.000 0.801 93 G HN 0.487 nan 8.290 nan 0.000 0.536 94 S N -1.535 114.179 115.700 0.024 0.000 2.565 94 S HA 0.619 5.089 4.470 0.000 0.000 0.269 94 S C -0.997 173.617 174.600 0.024 0.000 1.153 94 S CA -0.557 57.658 58.200 0.025 0.000 0.835 94 S CB 1.716 64.917 63.200 0.002 0.000 1.122 94 S HN -0.019 nan 8.310 nan 0.000 0.462 95 S N 2.829 118.544 115.700 0.025 0.000 2.562 95 S HA 0.615 5.085 4.470 0.000 0.000 0.275 95 S C -2.048 172.560 174.600 0.013 0.000 1.281 95 S CA -0.790 57.422 58.200 0.020 0.000 1.045 95 S CB 0.132 63.346 63.200 0.023 0.000 0.962 95 S HN 0.749 nan 8.310 nan 0.000 0.503 96 P HA 0.234 nan 4.420 nan 0.000 0.275 96 P C -0.850 176.451 177.300 0.001 0.000 1.228 96 P CA -0.435 62.672 63.100 0.011 0.000 0.786 96 P CB 0.416 32.125 31.700 0.015 0.000 0.927 97 L N 2.082 123.302 121.223 -0.004 0.000 2.456 97 L HA 0.299 4.639 4.340 0.000 0.000 0.272 97 L C 1.118 177.946 176.870 -0.070 0.000 1.189 97 L CA 0.289 55.103 54.840 -0.043 0.000 0.846 97 L CB 0.121 42.146 42.059 -0.057 0.000 1.111 97 L HN 0.580 nan 8.230 nan 0.000 0.475 98 T N -1.260 113.211 114.554 -0.139 0.000 2.900 98 T HA 0.674 5.024 4.350 0.000 0.000 0.303 98 T C -0.749 173.818 174.700 -0.222 0.000 1.142 98 T CA -0.763 61.286 62.100 -0.085 0.000 1.007 98 T CB 1.509 70.367 68.868 -0.017 0.000 1.156 98 T HN 0.134 nan 8.240 nan 0.000 0.490 99 F N 0.114 120.051 119.950 -0.023 0.000 2.538 99 F HA 0.735 5.262 4.527 0.000 0.000 0.325 99 F C 1.147 176.961 175.800 0.023 0.000 1.066 99 F CA -0.536 57.455 58.000 -0.016 0.000 0.946 99 F CB 1.879 40.819 39.000 -0.099 0.000 1.199 99 F HN 1.020 nan 8.300 nan 0.000 0.473 100 G N -0.135 108.832 108.800 0.278 0.000 2.580 100 G HA2 0.411 4.371 3.960 0.000 0.000 0.278 100 G HA3 0.411 4.371 3.960 0.000 0.000 0.278 100 G C 0.801 175.904 174.900 0.337 0.000 1.212 100 G CA -0.347 44.891 45.100 0.230 0.000 0.939 100 G HN 0.920 nan 8.290 nan 0.000 0.513 101 G N -1.500 107.459 108.800 0.266 0.000 2.920 101 G HA2 0.497 4.457 3.960 0.000 0.000 0.208 101 G HA3 0.497 4.457 3.960 0.000 0.000 0.208 101 G C 0.928 176.026 174.900 0.330 0.000 1.159 101 G CA 0.863 46.135 45.100 0.286 0.000 0.784 101 G HN 1.902 nan 8.290 nan 0.000 0.535 102 G N -1.108 107.850 108.800 0.262 0.000 2.721 102 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 102 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 102 G C -0.265 174.631 174.900 -0.007 0.000 1.236 102 G CA -0.024 44.986 45.100 -0.151 0.000 0.786 102 G HN 1.362 nan 8.290 nan 0.000 0.616 103 T N -0.856 113.707 114.554 0.016 0.000 2.886 103 T HA 0.698 5.048 4.350 0.000 0.000 0.292 103 T C -0.306 174.463 174.700 0.115 0.000 1.012 103 T CA -0.310 61.848 62.100 0.096 0.000 0.982 103 T CB 1.929 70.883 68.868 0.143 0.000 1.018 103 T HN 0.923 nan 8.240 nan 0.000 0.451 104 K N 3.517 123.985 120.400 0.114 0.000 2.211 104 K HA 0.593 4.913 4.320 0.000 0.000 0.275 104 K C -1.071 175.651 176.600 0.202 0.000 1.024 104 K CA -0.788 55.590 56.287 0.152 0.000 0.887 104 K CB 1.158 33.738 32.500 0.134 0.000 1.084 104 K HN 0.549 nan 8.250 nan 0.000 0.463 105 V N 4.823 124.897 119.914 0.266 0.000 2.333 105 V HA 0.231 4.351 4.120 0.000 0.000 0.274 105 V C 0.025 176.363 176.094 0.406 0.000 1.028 105 V CA -0.582 61.870 62.300 0.254 0.000 0.851 105 V CB 0.891 32.803 31.823 0.148 0.000 1.000 105 V HN 0.809 nan 8.190 nan 0.000 0.456 106 E N 4.400 124.868 120.200 0.448 0.000 2.235 106 E HA 0.449 4.799 4.350 0.000 0.000 0.265 106 E C -1.051 175.785 176.600 0.394 0.000 0.940 106 E CA -0.863 55.812 56.400 0.458 0.000 0.819 106 E CB 2.079 31.994 29.700 0.357 0.000 1.206 106 E HN 0.427 nan 8.360 nan 0.000 0.409 107 I N 3.288 123.813 120.570 -0.075 0.000 2.416 107 I HA 0.094 4.264 4.170 0.000 0.000 0.288 107 I C 0.584 176.569 176.117 -0.220 0.000 1.051 107 I CA 0.024 61.027 61.300 -0.495 0.000 1.375 107 I CB 0.844 38.408 38.000 -0.727 0.000 1.407 107 I HN 0.411 nan 8.210 nan 0.000 0.516 108 K N 7.497 127.815 120.400 -0.137 0.000 2.172 108 K HA 0.553 4.873 4.320 0.000 0.000 0.276 108 K C -0.552 175.867 176.600 -0.301 0.000 1.013 108 K CA -0.458 55.772 56.287 -0.095 0.000 0.913 108 K CB 1.108 33.665 32.500 0.095 0.000 1.055 108 K HN 0.720 nan 8.250 nan 0.000 0.461 109 R N 0.032 120.242 120.500 -0.483 0.000 2.781 109 R HA 0.290 4.630 4.340 0.000 0.000 0.268 109 R C -1.062 175.175 176.300 -0.105 0.000 1.047 109 R CA -0.875 55.021 56.100 -0.339 0.000 0.925 109 R CB -0.233 29.786 30.300 -0.468 0.000 1.246 109 R HN 0.610 nan 8.270 nan 0.000 0.456 110 T N -1.091 113.452 114.554 -0.019 0.000 2.906 110 T HA 0.206 4.557 4.350 0.000 0.000 0.320 110 T C 0.541 175.381 174.700 0.233 0.000 1.088 110 T CA -0.722 61.436 62.100 0.096 0.000 1.120 110 T CB 0.501 69.406 68.868 0.061 0.000 1.000 110 T HN 0.359 nan 8.240 nan 0.000 0.550 111 V N 2.361 122.422 119.914 0.246 0.000 2.540 111 V HA 0.417 4.537 4.120 0.000 0.000 0.297 111 V C 0.791 177.036 176.094 0.252 0.000 1.024 111 V CA 0.313 62.784 62.300 0.285 0.000 1.105 111 V CB -0.418 31.513 31.823 0.180 0.000 0.938 111 V HN 1.226 nan 8.190 nan 0.000 0.482 112 A N 5.225 128.240 122.820 0.325 0.000 2.335 112 A HA 0.835 5.155 4.320 0.000 0.000 0.304 112 A C 0.039 177.748 177.584 0.209 0.000 1.118 112 A CA -0.256 51.921 52.037 0.233 0.000 0.757 112 A CB 1.267 20.389 19.000 0.203 0.000 1.188 112 A HN 1.228 nan 8.150 nan 0.000 0.460 113 A N 4.466 127.361 122.820 0.126 0.000 2.388 113 A HA 0.707 5.027 4.320 0.000 0.000 0.257 113 A C -2.133 175.437 177.584 -0.023 0.000 1.095 113 A CA -1.227 50.827 52.037 0.027 0.000 0.791 113 A CB -0.227 18.806 19.000 0.055 0.000 1.029 113 A HN 0.626 nan 8.150 nan 0.000 0.489 114 P HA 0.249 nan 4.420 nan 0.000 0.276 114 P C -0.486 176.807 177.300 -0.011 0.000 1.244 114 P CA -0.241 62.854 63.100 -0.008 0.000 0.801 114 P CB 1.157 32.751 31.700 -0.175 0.000 1.006 115 S N 0.089 115.824 115.700 0.058 0.000 2.451 115 S HA 0.551 5.021 4.470 0.000 0.000 0.301 115 S C -0.134 174.432 174.600 -0.058 0.000 1.116 115 S CA -0.709 57.477 58.200 -0.024 0.000 1.093 115 S CB 0.811 64.065 63.200 0.089 0.000 1.017 115 S HN 0.245 nan 8.310 nan 0.000 0.482 116 V N 3.010 122.748 119.914 -0.294 0.000 2.628 116 V HA 0.666 4.786 4.120 0.000 0.000 0.306 116 V C -1.080 174.700 176.094 -0.524 0.000 1.045 116 V CA -0.719 61.445 62.300 -0.226 0.000 0.905 116 V CB 0.890 32.600 31.823 -0.190 0.000 0.997 116 V HN 0.874 nan 8.190 nan 0.000 0.436 117 F N 3.365 123.294 119.950 -0.036 0.000 2.576 117 F HA 0.678 5.205 4.527 0.000 0.000 0.313 117 F C -0.225 175.427 175.800 -0.245 0.000 1.078 117 F CA -0.780 57.115 58.000 -0.175 0.000 0.921 117 F CB 1.932 40.801 39.000 -0.218 0.000 1.232 117 F HN 0.310 nan 8.300 nan 0.000 0.459 118 I N 2.518 122.956 120.570 -0.220 0.000 2.509 118 I HA 0.568 4.738 4.170 0.000 0.000 0.293 118 I C -1.724 174.195 176.117 -0.330 0.000 1.020 118 I CA -0.673 60.591 61.300 -0.060 0.000 1.088 118 I CB 1.381 39.492 38.000 0.184 0.000 1.267 118 I HN 0.431 nan 8.210 nan 0.000 0.430 119 F N 7.684 127.784 119.950 0.250 0.000 2.520 119 F HA 0.606 5.133 4.527 0.000 0.000 0.322 119 F C -2.204 173.550 175.800 -0.077 0.000 1.103 119 F CA -2.039 55.997 58.000 0.059 0.000 0.926 119 F CB 1.662 40.697 39.000 0.058 0.000 1.154 119 F HN 0.248 nan 8.300 nan 0.000 0.453 120 P HA 0.354 nan 4.420 nan 0.000 0.281 120 P C -2.799 174.399 177.300 -0.171 0.000 1.264 120 P CA -1.965 60.893 63.100 -0.403 0.000 0.824 120 P CB 0.686 31.968 31.700 -0.696 0.000 1.092 121 P HA 0.050 nan 4.420 nan 0.000 0.270 121 P C 0.177 177.380 177.300 -0.161 0.000 1.223 121 P CA 0.038 62.992 63.100 -0.244 0.000 0.785 121 P CB 0.089 31.514 31.700 -0.458 0.000 0.923 122 S N 0.361 115.989 115.700 -0.121 0.000 2.585 122 S HA 0.085 4.555 4.470 0.000 0.000 0.273 122 S C 0.800 175.357 174.600 -0.072 0.000 1.339 122 S CA -0.336 57.815 58.200 -0.082 0.000 1.028 122 S CB 0.304 63.462 63.200 -0.071 0.000 0.906 122 S HN 0.358 nan 8.310 nan 0.000 0.528 123 D N 1.300 121.675 120.400 -0.042 0.000 2.149 123 D HA -0.148 4.492 4.640 0.000 0.000 0.198 123 D C 1.664 177.947 176.300 -0.028 0.000 0.990 123 D CA 1.469 55.456 54.000 -0.022 0.000 0.839 123 D CB -0.190 40.606 40.800 -0.007 0.000 0.948 123 D HN 0.863 nan 8.370 nan 0.000 0.460 124 E N 0.665 120.845 120.200 -0.033 0.000 2.058 124 E HA -0.226 4.124 4.350 0.000 0.000 0.194 124 E C 2.115 178.690 176.600 -0.042 0.000 0.997 124 E CA 1.000 57.380 56.400 -0.033 0.000 0.801 124 E CB 0.041 29.721 29.700 -0.033 0.000 0.746 124 E HN 0.244 nan 8.360 nan 0.000 0.450 125 Q N 0.358 120.123 119.800 -0.059 0.000 2.079 125 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 125 Q C 2.357 178.314 176.000 -0.071 0.000 0.974 125 Q CA 1.018 56.780 55.803 -0.069 0.000 0.840 125 Q CB -0.075 28.608 28.738 -0.091 0.000 0.898 125 Q HN 0.347 nan 8.270 nan 0.000 0.430 126 L N 0.537 121.712 121.223 -0.080 0.000 2.187 126 L HA -0.207 4.133 4.340 0.000 0.000 0.213 126 L C 2.377 179.232 176.870 -0.025 0.000 1.100 126 L CA 1.301 56.102 54.840 -0.065 0.000 0.765 126 L CB -0.209 41.823 42.059 -0.045 0.000 0.904 126 L HN 0.168 nan 8.230 nan 0.000 0.437 127 K N -0.430 119.958 120.400 -0.020 0.000 2.217 127 K HA -0.091 4.229 4.320 0.000 0.000 0.202 127 K C 2.160 178.753 176.600 -0.012 0.000 1.051 127 K CA 1.351 57.633 56.287 -0.009 0.000 0.952 127 K CB -0.022 32.473 32.500 -0.008 0.000 0.736 127 K HN 0.328 nan 8.250 nan 0.000 0.453 128 S N -0.810 114.878 115.700 -0.021 0.000 2.561 128 S HA 0.058 4.528 4.470 0.000 0.000 0.225 128 S C 1.322 175.911 174.600 -0.018 0.000 0.977 128 S CA 0.585 58.773 58.200 -0.020 0.000 0.926 128 S CB 0.251 63.434 63.200 -0.027 0.000 0.769 128 S HN 0.416 nan 8.310 nan 0.000 0.533 129 G N 0.230 109.019 108.800 -0.017 0.000 2.184 129 G HA2 -0.130 3.830 3.960 0.000 0.000 0.206 129 G HA3 -0.130 3.830 3.960 0.000 0.000 0.206 129 G C 0.115 175.003 174.900 -0.019 0.000 0.995 129 G CA 0.047 45.141 45.100 -0.011 0.000 0.651 129 G HN 1.358 nan 8.290 nan 0.000 0.511 130 T N -2.381 112.147 114.554 -0.045 0.000 2.894 130 T HA 0.858 5.208 4.350 0.000 0.000 0.309 130 T C -0.539 174.082 174.700 -0.131 0.000 1.208 130 T CA 0.168 62.228 62.100 -0.066 0.000 1.016 130 T CB 2.158 70.991 68.868 -0.058 0.000 1.192 130 T HN 1.786 nan 8.240 nan 0.000 0.491 131 A N 1.329 124.037 122.820 -0.187 0.000 2.304 131 A HA 0.738 5.058 4.320 0.000 0.000 0.314 131 A C -0.068 177.339 177.584 -0.295 0.000 1.187 131 A CA -0.762 51.060 52.037 -0.359 0.000 0.810 131 A CB 1.001 19.567 19.000 -0.723 0.000 1.183 131 A HN 0.746 nan 8.150 nan 0.000 0.487 132 S N 1.465 117.010 115.700 -0.258 0.000 2.422 132 S HA 0.489 4.959 4.470 0.000 0.000 0.308 132 S C -0.095 174.387 174.600 -0.197 0.000 1.097 132 S CA -0.413 57.670 58.200 -0.195 0.000 1.099 132 S CB 0.879 64.005 63.200 -0.123 0.000 0.976 132 S HN 0.576 nan 8.310 nan 0.000 0.471 133 V N 4.308 124.076 119.914 -0.244 0.000 2.472 133 V HA 0.598 4.718 4.120 0.000 0.000 0.290 133 V C -0.045 176.050 176.094 0.002 0.000 1.037 133 V CA -0.622 61.589 62.300 -0.148 0.000 0.908 133 V CB 1.511 33.176 31.823 -0.262 0.000 0.985 133 V HN 0.584 nan 8.190 nan 0.000 0.454 134 V N 3.102 123.241 119.914 0.376 0.000 2.823 134 V HA 0.545 4.665 4.120 0.000 0.000 0.312 134 V C -0.653 175.901 176.094 0.767 0.000 1.072 134 V CA -0.491 62.139 62.300 0.550 0.000 0.937 134 V CB 2.153 34.185 31.823 0.348 0.000 1.013 134 V HN 1.037 nan 8.190 nan 0.000 0.430 135 c N 5.948 124.942 118.600 0.655 0.000 2.481 135 c HA 0.725 5.295 4.570 0.000 0.000 0.324 135 c C -0.930 173.365 174.090 0.342 0.000 1.170 135 c CA -0.503 56.060 56.329 0.391 0.000 1.361 135 c CB 0.084 42.603 42.510 0.016 0.000 1.977 135 c HN 0.851 nan 8.230 nan 0.000 0.459 136 L N 6.666 128.122 121.223 0.387 0.000 2.341 136 L HA 0.603 4.943 4.340 0.000 0.000 0.278 136 L C -0.598 176.467 176.870 0.325 0.000 1.005 136 L CA -0.536 54.520 54.840 0.359 0.000 0.818 136 L CB 1.435 43.746 42.059 0.420 0.000 1.259 136 L HN 0.498 nan 8.230 nan 0.000 0.418 137 L N 3.112 124.497 121.223 0.271 0.000 2.296 137 L HA 0.523 4.863 4.340 0.000 0.000 0.286 137 L C -0.705 176.410 176.870 0.408 0.000 1.023 137 L CA -0.645 54.341 54.840 0.243 0.000 0.812 137 L CB 1.442 43.529 42.059 0.046 0.000 1.223 137 L HN 0.549 nan 8.230 nan 0.000 0.421 138 N N 1.801 120.726 118.700 0.375 0.000 2.361 138 N HA 0.264 5.004 4.740 0.000 0.000 0.302 138 N C -0.499 175.179 175.510 0.279 0.000 1.074 138 N CA -0.688 52.554 53.050 0.319 0.000 0.850 138 N CB 1.263 39.930 38.487 0.301 0.000 1.228 138 N HN 0.511 nan 8.380 nan 0.000 0.491 139 N N 0.127 118.901 118.700 0.123 0.000 2.669 139 N HA -0.235 4.506 4.740 0.000 0.000 0.266 139 N C -1.172 174.388 175.510 0.084 0.000 1.024 139 N CA 0.572 53.638 53.050 0.027 0.000 0.766 139 N CB -1.422 37.095 38.487 0.051 0.000 0.898 139 N HN 0.455 nan 8.380 nan 0.000 0.548 140 F N -1.667 118.317 119.950 0.056 0.000 2.594 140 F HA 0.856 5.383 4.527 0.000 0.000 0.335 140 F C -0.321 175.617 175.800 0.230 0.000 1.058 140 F CA -1.564 56.433 58.000 -0.004 0.000 0.981 140 F CB 1.269 40.073 39.000 -0.327 0.000 1.289 140 F HN 0.031 nan 8.300 nan 0.000 0.490 141 Y N 1.728 122.264 120.300 0.394 0.000 2.474 141 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 141 Y C -2.940 173.253 175.900 0.490 0.000 1.160 141 Y CA -2.122 56.227 58.100 0.415 0.000 1.056 141 Y CB 2.333 40.922 38.460 0.216 0.000 1.330 141 Y HN 0.557 nan 8.280 nan 0.000 0.447 142 P HA 0.087 nan 4.420 nan 0.000 0.277 142 P C 0.052 177.300 177.300 -0.086 0.000 1.276 142 P CA -0.019 62.495 63.100 -0.976 0.000 0.788 142 P CB 1.083 32.383 31.700 -0.668 0.000 1.114 143 R N 0.531 120.871 120.500 -0.266 0.000 2.120 143 R HA -0.125 4.215 4.340 0.000 0.000 0.234 143 R C 0.122 176.456 176.300 0.056 0.000 1.123 143 R CA 1.424 57.347 56.100 -0.294 0.000 0.975 143 R CB -1.516 28.236 30.300 -0.913 0.000 0.866 143 R HN 0.405 nan 8.270 nan 0.000 0.446 144 E N 0.347 120.524 120.200 -0.039 0.000 2.351 144 E HA 0.408 4.758 4.350 0.000 0.000 0.266 144 E C -0.843 175.746 176.600 -0.018 0.000 1.031 144 E CA 0.740 57.115 56.400 -0.041 0.000 0.911 144 E CB 1.127 30.768 29.700 -0.097 0.000 0.986 144 E HN 0.454 nan 8.360 nan 0.000 0.446 145 A N 3.324 126.120 122.820 -0.039 0.000 2.594 145 A HA 0.680 5.001 4.320 0.000 0.000 0.295 145 A C -1.081 176.441 177.584 -0.103 0.000 1.071 145 A CA -0.850 51.119 52.037 -0.113 0.000 0.685 145 A CB 1.714 20.492 19.000 -0.369 0.000 1.285 145 A HN 0.323 nan 8.150 nan 0.000 0.405 146 K N 1.188 121.519 120.400 -0.114 0.000 2.443 146 K HA 0.626 4.946 4.320 0.000 0.000 0.252 146 K C -1.908 174.620 176.600 -0.120 0.000 0.933 146 K CA -0.394 55.839 56.287 -0.090 0.000 0.792 146 K CB 2.153 34.609 32.500 -0.073 0.000 1.185 146 K HN 0.492 nan 8.250 nan 0.000 0.425 147 V N 4.345 124.192 119.914 -0.112 0.000 2.409 147 V HA 0.346 4.466 4.120 0.000 0.000 0.291 147 V C -0.608 175.388 176.094 -0.164 0.000 1.020 147 V CA -0.633 61.558 62.300 -0.181 0.000 0.848 147 V CB 1.826 33.529 31.823 -0.200 0.000 0.990 147 V HN 0.725 nan 8.190 nan 0.000 0.430 148 Q N 3.190 122.866 119.800 -0.207 0.000 2.365 148 Q HA 0.464 4.804 4.340 0.000 0.000 0.269 148 Q C -1.632 174.265 176.000 -0.172 0.000 1.061 148 Q CA -0.552 55.185 55.803 -0.110 0.000 0.816 148 Q CB 2.873 31.581 28.738 -0.050 0.000 1.325 148 Q HN 0.699 nan 8.270 nan 0.000 0.446 149 W N 1.821 123.127 121.300 0.011 0.000 2.469 149 W HA 0.432 5.092 4.660 0.000 0.000 0.320 149 W C -0.180 176.329 176.519 -0.017 0.000 1.086 149 W CA -0.457 56.899 57.345 0.019 0.000 1.211 149 W CB 1.253 30.747 29.460 0.055 0.000 1.298 149 W HN 0.187 nan 8.180 nan 0.000 0.525 150 K N 2.491 123.024 120.400 0.222 0.000 2.413 150 K HA 0.521 4.841 4.320 0.000 0.000 0.257 150 K C -1.288 175.302 176.600 -0.018 0.000 0.946 150 K CA -0.895 55.427 56.287 0.058 0.000 0.823 150 K CB 2.194 34.687 32.500 -0.012 0.000 1.109 150 K HN 0.157 nan 8.250 nan 0.000 0.427 151 V N 3.864 123.691 119.914 -0.144 0.000 2.293 151 V HA 0.093 4.213 4.120 0.000 0.000 0.275 151 V C -0.237 175.604 176.094 -0.422 0.000 1.021 151 V CA -0.474 61.580 62.300 -0.411 0.000 0.815 151 V CB 0.859 32.397 31.823 -0.475 0.000 1.025 151 V HN 0.880 nan 8.190 nan 0.000 0.448 152 D N 4.211 124.384 120.400 -0.378 0.000 2.746 152 D HA -0.215 4.425 4.640 0.000 0.000 0.236 152 D C 0.865 177.067 176.300 -0.163 0.000 1.129 152 D CA 1.301 55.156 54.000 -0.241 0.000 0.691 152 D CB -0.976 39.705 40.800 -0.199 0.000 1.077 152 D HN 1.029 nan 8.370 nan 0.000 0.432 153 N N -2.957 115.660 118.700 -0.139 0.000 2.972 153 N HA -0.249 4.492 4.740 0.000 0.000 0.225 153 N C 0.150 175.612 175.510 -0.080 0.000 0.883 153 N CA 1.307 54.302 53.050 -0.092 0.000 1.010 153 N CB -0.912 37.530 38.487 -0.074 0.000 1.052 153 N HN 0.499 nan 8.380 nan 0.000 0.598 154 A N 0.966 123.722 122.820 -0.106 0.000 2.302 154 A HA 0.455 4.775 4.320 0.000 0.000 0.295 154 A C 0.401 177.954 177.584 -0.052 0.000 1.235 154 A CA -0.340 51.648 52.037 -0.082 0.000 0.876 154 A CB 0.365 19.299 19.000 -0.109 0.000 1.133 154 A HN 0.318 nan 8.150 nan 0.000 0.533 155 L N 3.164 124.375 121.223 -0.021 0.000 2.584 155 L HA 0.028 4.368 4.340 0.000 0.000 0.272 155 L C -0.043 176.844 176.870 0.029 0.000 1.195 155 L CA 0.159 55.007 54.840 0.014 0.000 0.920 155 L CB 0.400 42.465 42.059 0.010 0.000 1.173 155 L HN 0.711 nan 8.230 nan 0.000 0.489 156 Q N 3.346 123.192 119.800 0.077 0.000 2.368 156 Q HA 0.398 4.738 4.340 0.000 0.000 0.237 156 Q C -0.239 175.811 176.000 0.084 0.000 0.987 156 Q CA -0.076 55.775 55.803 0.079 0.000 0.896 156 Q CB 1.725 30.540 28.738 0.128 0.000 1.241 156 Q HN 0.747 nan 8.270 nan 0.000 0.485 157 S N -2.076 113.661 115.700 0.061 0.000 2.543 157 S HA 0.537 5.007 4.470 0.000 0.000 0.274 157 S C 0.285 174.913 174.600 0.046 0.000 1.149 157 S CA 0.256 58.492 58.200 0.060 0.000 0.866 157 S CB 1.282 64.508 63.200 0.044 0.000 1.111 157 S HN 1.000 nan 8.310 nan 0.000 0.457 158 G N 2.676 111.506 108.800 0.049 0.000 2.189 158 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 158 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 158 G C 0.172 175.090 174.900 0.031 0.000 0.975 158 G CA 0.721 45.844 45.100 0.038 0.000 0.644 158 G HN 1.721 nan 8.290 nan 0.000 0.537 159 N N -0.184 118.534 118.700 0.031 0.000 2.351 159 N HA 0.373 5.113 4.740 0.000 0.000 0.254 159 N C 0.116 175.617 175.510 -0.015 0.000 1.241 159 N CA 0.571 53.624 53.050 0.004 0.000 0.883 159 N CB 0.263 38.745 38.487 -0.008 0.000 1.202 159 N HN 0.923 nan 8.380 nan 0.000 0.512 160 S N -1.041 114.679 115.700 0.034 0.000 2.569 160 S HA 0.675 5.145 4.470 0.000 0.000 0.280 160 S C -0.915 173.743 174.600 0.097 0.000 1.111 160 S CA -0.655 57.581 58.200 0.060 0.000 0.887 160 S CB 2.548 65.866 63.200 0.198 0.000 1.095 160 S HN 0.138 nan 8.310 nan 0.000 0.476 161 Q N 0.305 120.172 119.800 0.112 0.000 2.416 161 Q HA 0.573 4.913 4.340 0.000 0.000 0.281 161 Q C -1.477 174.609 176.000 0.143 0.000 1.067 161 Q CA -0.754 55.112 55.803 0.104 0.000 0.809 161 Q CB 2.656 31.435 28.738 0.068 0.000 1.418 161 Q HN 0.893 nan 8.270 nan 0.000 0.411 162 E N -0.241 120.036 120.200 0.128 0.000 2.408 162 E HA 0.745 5.095 4.350 0.000 0.000 0.275 162 E C -1.473 175.194 176.600 0.113 0.000 0.935 162 E CA -0.815 55.669 56.400 0.140 0.000 0.775 162 E CB 2.155 31.942 29.700 0.146 0.000 1.277 162 E HN 0.487 nan 8.360 nan 0.000 0.455 163 S N 0.637 116.408 115.700 0.118 0.000 2.564 163 S HA 0.655 5.125 4.470 0.000 0.000 0.274 163 S C -1.183 173.494 174.600 0.128 0.000 1.124 163 S CA -0.664 57.599 58.200 0.104 0.000 0.869 163 S CB 1.705 64.955 63.200 0.083 0.000 1.105 163 S HN 0.433 nan 8.310 nan 0.000 0.472 164 V N 2.434 122.424 119.914 0.126 0.000 2.680 164 V HA 0.673 4.793 4.120 0.000 0.000 0.309 164 V C 0.740 176.920 176.094 0.143 0.000 1.052 164 V CA -0.476 61.917 62.300 0.157 0.000 0.908 164 V CB 1.872 33.792 31.823 0.161 0.000 1.001 164 V HN 1.162 nan 8.190 nan 0.000 0.431 165 T N 0.623 115.264 114.554 0.147 0.000 2.828 165 T HA 0.365 4.715 4.350 0.000 0.000 0.290 165 T C 0.048 174.832 174.700 0.142 0.000 1.019 165 T CA -0.611 61.550 62.100 0.103 0.000 1.031 165 T CB 0.869 69.761 68.868 0.041 0.000 1.001 165 T HN 0.608 nan 8.240 nan 0.000 0.531 166 E N 0.716 120.955 120.200 0.065 0.000 2.392 166 E HA 0.067 4.417 4.350 0.000 0.000 0.256 166 E C 0.271 176.787 176.600 -0.141 0.000 1.145 166 E CA -0.303 56.128 56.400 0.050 0.000 0.929 166 E CB 0.481 30.191 29.700 0.017 0.000 0.998 166 E HN 0.775 nan 8.360 nan 0.000 0.442 167 Q N 1.307 120.929 119.800 -0.297 0.000 2.330 167 Q HA -0.073 4.267 4.340 0.000 0.000 0.279 167 Q C -0.684 175.077 176.000 -0.398 0.000 1.024 167 Q CA 0.109 55.469 55.803 -0.739 0.000 0.900 167 Q CB 0.443 28.857 28.738 -0.539 0.000 1.221 167 Q HN 0.306 nan 8.270 nan 0.000 0.396 168 D N 1.319 121.481 120.400 -0.397 0.000 2.458 168 D HA -0.047 4.593 4.640 0.000 0.000 0.243 168 D C 0.854 177.041 176.300 -0.188 0.000 1.146 168 D CA 0.609 54.471 54.000 -0.230 0.000 0.877 168 D CB 0.844 41.525 40.800 -0.199 0.000 1.176 168 D HN 0.619 nan 8.370 nan 0.000 0.461 169 S N 3.374 118.998 115.700 -0.126 0.000 2.481 169 S HA -0.085 4.385 4.470 0.000 0.000 0.231 169 S C 1.426 175.967 174.600 -0.097 0.000 0.996 169 S CA 0.567 58.708 58.200 -0.098 0.000 0.942 169 S CB 0.072 63.238 63.200 -0.057 0.000 0.768 169 S HN 0.441 nan 8.310 nan 0.000 0.520 170 K N 0.925 121.267 120.400 -0.098 0.000 2.214 170 K HA 0.047 4.367 4.320 0.000 0.000 0.201 170 K C 0.920 177.457 176.600 -0.104 0.000 1.049 170 K CA 1.266 57.502 56.287 -0.086 0.000 0.978 170 K CB 0.055 32.516 32.500 -0.065 0.000 0.842 170 K HN 0.605 nan 8.250 nan 0.000 0.474 171 D N -1.068 119.259 120.400 -0.122 0.000 2.503 171 D HA 0.050 4.690 4.640 0.000 0.000 0.218 171 D C -0.179 176.013 176.300 -0.180 0.000 1.183 171 D CA 0.063 53.987 54.000 -0.127 0.000 0.827 171 D CB 0.558 41.304 40.800 -0.089 0.000 1.034 171 D HN -0.127 nan 8.370 nan 0.000 0.510 172 S N -0.458 115.104 115.700 -0.229 0.000 3.445 172 S HA -0.186 4.284 4.470 0.000 0.000 0.319 172 S C 0.634 175.049 174.600 -0.307 0.000 1.209 172 S CA 1.254 59.268 58.200 -0.311 0.000 0.934 172 S CB -2.565 60.412 63.200 -0.371 0.000 0.999 172 S HN 0.851 nan 8.310 nan 0.000 0.582 173 T N -1.317 113.084 114.554 -0.255 0.000 2.912 173 T HA 0.741 5.091 4.350 0.000 0.000 0.280 173 T C -0.272 174.164 174.700 -0.441 0.000 0.989 173 T CA -0.619 61.365 62.100 -0.192 0.000 0.995 173 T CB 1.040 69.846 68.868 -0.104 0.000 1.077 173 T HN 0.166 nan 8.240 nan 0.000 0.531 174 Y N -0.607 119.411 120.300 -0.470 0.000 2.587 174 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 174 Y C 0.590 175.956 175.900 -0.889 0.000 1.065 174 Y CA -0.814 56.915 58.100 -0.618 0.000 1.126 174 Y CB 2.535 40.575 38.460 -0.701 0.000 1.279 174 Y HN 0.760 nan 8.280 nan 0.000 0.489 175 S N 1.556 117.102 115.700 -0.256 0.000 2.569 175 S HA 0.728 5.198 4.470 0.000 0.000 0.280 175 S C -1.736 173.011 174.600 0.245 0.000 1.111 175 S CA -0.766 57.449 58.200 0.026 0.000 0.887 175 S CB 1.853 65.101 63.200 0.079 0.000 1.095 175 S HN 0.572 nan 8.310 nan 0.000 0.476 176 L N 1.490 122.978 121.223 0.443 0.000 2.393 176 L HA 0.853 5.193 4.340 0.000 0.000 0.260 176 L C -0.994 176.030 176.870 0.255 0.000 1.002 176 L CA -0.248 54.800 54.840 0.347 0.000 0.818 176 L CB 2.152 44.469 42.059 0.429 0.000 1.369 176 L HN 0.678 nan 8.230 nan 0.000 0.412 177 S N 2.041 117.862 115.700 0.202 0.000 2.532 177 S HA 0.677 5.147 4.470 0.000 0.000 0.299 177 S C -1.180 173.542 174.600 0.203 0.000 1.105 177 S CA -0.381 57.935 58.200 0.194 0.000 1.018 177 S CB 1.680 64.971 63.200 0.150 0.000 1.021 177 S HN 0.703 nan 8.310 nan 0.000 0.483 178 S N 3.070 118.928 115.700 0.263 0.000 2.532 178 S HA 0.710 5.180 4.470 0.000 0.000 0.299 178 S C -1.053 173.830 174.600 0.472 0.000 1.105 178 S CA -0.366 58.042 58.200 0.347 0.000 1.018 178 S CB 1.335 64.742 63.200 0.346 0.000 1.021 178 S HN 0.765 nan 8.310 nan 0.000 0.483 179 T N 5.043 119.796 114.554 0.333 0.000 2.809 179 T HA 0.446 4.796 4.350 0.000 0.000 0.284 179 T C -1.004 173.662 174.700 -0.056 0.000 0.992 179 T CA -0.394 61.803 62.100 0.162 0.000 0.957 179 T CB 1.022 69.933 68.868 0.072 0.000 0.942 179 T HN 0.535 nan 8.240 nan 0.000 0.439 180 L N 4.062 124.998 121.223 -0.479 0.000 2.282 180 L HA 0.631 4.971 4.340 0.000 0.000 0.288 180 L C -0.308 176.328 176.870 -0.391 0.000 1.033 180 L CA 0.213 54.614 54.840 -0.731 0.000 0.807 180 L CB 1.143 42.230 42.059 -1.619 0.000 1.209 180 L HN 0.564 nan 8.230 nan 0.000 0.423 181 T N 6.814 121.232 114.554 -0.226 0.000 2.791 181 T HA 0.644 4.994 4.350 0.000 0.000 0.288 181 T C -0.333 174.320 174.700 -0.078 0.000 0.999 181 T CA -0.334 61.682 62.100 -0.140 0.000 0.952 181 T CB 0.571 69.387 68.868 -0.087 0.000 0.938 181 T HN 0.469 nan 8.240 nan 0.000 0.444 182 L N 1.714 122.903 121.223 -0.056 0.000 2.309 182 L HA 0.703 5.043 4.340 0.000 0.000 0.261 182 L C 0.625 177.505 176.870 0.016 0.000 1.021 182 L CA -1.349 53.507 54.840 0.026 0.000 0.823 182 L CB 1.842 43.985 42.059 0.140 0.000 1.366 182 L HN 0.610 nan 8.230 nan 0.000 0.423 183 S N -0.807 114.923 115.700 0.050 0.000 2.592 183 S HA 0.153 4.624 4.470 0.000 0.000 0.271 183 S C 0.781 175.429 174.600 0.080 0.000 1.326 183 S CA -0.604 57.621 58.200 0.041 0.000 1.024 183 S CB 1.575 64.801 63.200 0.043 0.000 0.921 183 S HN 0.773 nan 8.310 nan 0.000 0.527 184 K N 1.392 121.827 120.400 0.058 0.000 2.074 184 K HA -0.224 4.096 4.320 0.000 0.000 0.209 184 K C 2.201 178.881 176.600 0.133 0.000 1.048 184 K CA 1.579 57.925 56.287 0.100 0.000 0.926 184 K CB -0.972 31.561 32.500 0.056 0.000 0.713 184 K HN 0.806 nan 8.250 nan 0.000 0.444 185 A N 1.826 124.696 122.820 0.083 0.000 1.892 185 A HA -0.237 4.083 4.320 0.000 0.000 0.218 185 A C 1.688 179.314 177.584 0.071 0.000 1.188 185 A CA 2.283 54.357 52.037 0.062 0.000 0.631 185 A CB -0.637 18.388 19.000 0.041 0.000 0.822 185 A HN 0.490 nan 8.150 nan 0.000 0.447 186 D N -2.146 118.323 120.400 0.114 0.000 2.162 186 D HA -0.089 4.551 4.640 0.000 0.000 0.203 186 D C 1.689 178.140 176.300 0.252 0.000 0.967 186 D CA 1.278 55.370 54.000 0.153 0.000 0.840 186 D CB -0.533 40.385 40.800 0.197 0.000 0.972 186 D HN 0.592 nan 8.370 nan 0.000 0.482 187 Y N 2.245 122.634 120.300 0.149 0.000 2.165 187 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 187 Y C 1.894 177.924 175.900 0.217 0.000 1.155 187 Y CA 1.597 59.826 58.100 0.215 0.000 1.164 187 Y CB -0.062 38.432 38.460 0.057 0.000 0.978 187 Y HN -0.025 nan 8.280 nan 0.000 0.513 188 E N -0.035 120.204 120.200 0.066 0.000 2.208 188 E HA -0.147 4.203 4.350 0.000 0.000 0.193 188 E C 1.379 177.893 176.600 -0.143 0.000 0.988 188 E CA 0.893 57.257 56.400 -0.060 0.000 0.828 188 E CB -0.152 29.560 29.700 0.019 0.000 0.763 188 E HN 0.486 nan 8.360 nan 0.000 0.478 189 K N 0.888 121.148 120.400 -0.233 0.000 2.632 189 K HA 0.020 4.340 4.320 0.000 0.000 0.196 189 K C -0.045 176.039 176.600 -0.860 0.000 1.023 189 K CA 0.446 56.441 56.287 -0.487 0.000 1.098 189 K CB -0.036 32.132 32.500 -0.554 0.000 0.862 189 K HN 0.172 nan 8.250 nan 0.000 0.504 190 H N -1.122 117.908 119.070 -0.066 0.000 3.008 190 H HA 0.150 4.706 4.556 0.000 0.000 0.354 190 H C 0.186 175.429 175.328 -0.141 0.000 1.252 190 H CA -0.753 55.209 56.048 -0.144 0.000 1.117 190 H CB 1.838 31.436 29.762 -0.273 0.000 1.857 190 H HN -0.182 nan 8.280 nan 0.000 0.547 191 K N 0.747 121.119 120.400 -0.047 0.000 2.286 191 K HA 0.184 4.504 4.320 0.000 0.000 0.203 191 K C -0.254 176.299 176.600 -0.079 0.000 1.078 191 K CA 0.511 56.781 56.287 -0.029 0.000 0.957 191 K CB 0.724 33.212 32.500 -0.020 0.000 1.018 191 K HN 0.195 nan 8.250 nan 0.000 0.484 192 V N 3.004 122.776 119.914 -0.236 0.000 2.364 192 V HA 0.272 4.392 4.120 0.000 0.000 0.272 192 V C -1.118 174.678 176.094 -0.498 0.000 1.036 192 V CA -0.655 61.483 62.300 -0.270 0.000 0.880 192 V CB 0.462 32.178 31.823 -0.178 0.000 0.991 192 V HN 0.112 nan 8.190 nan 0.000 0.460 193 Y N 2.817 122.844 120.300 -0.454 0.000 2.352 193 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 193 Y C 0.338 176.101 175.900 -0.229 0.000 0.992 193 Y CA -0.514 57.393 58.100 -0.321 0.000 1.100 193 Y CB 2.126 40.353 38.460 -0.389 0.000 1.192 193 Y HN 0.740 nan 8.280 nan 0.000 0.458 194 A N 1.670 124.574 122.820 0.141 0.000 2.486 194 A HA 0.609 4.929 4.320 0.000 0.000 0.300 194 A C -1.598 176.006 177.584 0.032 0.000 1.048 194 A CA -0.736 51.344 52.037 0.071 0.000 0.696 194 A CB 1.001 19.979 19.000 -0.037 0.000 1.278 194 A HN 0.848 nan 8.150 nan 0.000 0.405 195 c N 1.752 120.244 118.600 -0.180 0.000 2.295 195 c HA 0.733 5.304 4.570 0.000 0.000 0.331 195 c C -0.126 173.750 174.090 -0.356 0.000 1.280 195 c CA -0.206 55.777 56.329 -0.577 0.000 1.746 195 c CB -0.168 41.990 42.510 -0.588 0.000 2.328 195 c HN 0.855 nan 8.230 nan 0.000 0.521 196 E N 4.925 124.908 120.200 -0.361 0.000 2.182 196 E HA 0.527 4.877 4.350 0.000 0.000 0.258 196 E C -1.493 174.974 176.600 -0.221 0.000 0.879 196 E CA -0.336 55.928 56.400 -0.227 0.000 0.754 196 E CB 1.570 31.178 29.700 -0.154 0.000 1.162 196 E HN 0.617 nan 8.360 nan 0.000 0.419 197 V N 3.853 123.651 119.914 -0.193 0.000 2.394 197 V HA 0.337 4.457 4.120 0.000 0.000 0.282 197 V C 0.250 176.267 176.094 -0.128 0.000 1.031 197 V CA -0.497 61.697 62.300 -0.177 0.000 0.881 197 V CB 1.456 33.162 31.823 -0.195 0.000 0.982 197 V HN 0.718 nan 8.190 nan 0.000 0.451 198 T N 4.235 118.720 114.554 -0.115 0.000 2.824 198 T HA 0.595 4.945 4.350 0.000 0.000 0.282 198 T C -1.041 173.625 174.700 -0.056 0.000 0.993 198 T CA -0.367 61.685 62.100 -0.080 0.000 0.967 198 T CB 0.894 69.714 68.868 -0.079 0.000 0.960 198 T HN 0.890 nan 8.240 nan 0.000 0.441 199 H N 2.947 121.928 119.070 -0.148 0.000 3.068 199 H HA 0.239 4.795 4.556 0.000 0.000 0.342 199 H C 0.486 175.760 175.328 -0.092 0.000 1.284 199 H CA -0.353 55.603 56.048 -0.153 0.000 1.181 199 H CB 2.168 31.795 29.762 -0.225 0.000 1.898 199 H HN 0.739 nan 8.280 nan 0.000 0.540 200 Q N 2.193 121.585 119.800 -0.681 0.000 2.133 200 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 200 Q C 1.840 177.806 176.000 -0.056 0.000 0.991 200 Q CA 2.363 57.958 55.803 -0.346 0.000 0.867 200 Q CB -0.332 28.150 28.738 -0.426 0.000 0.911 200 Q HN 0.809 nan 8.270 nan 0.000 0.417 201 G N -0.666 108.256 108.800 0.204 0.000 2.708 201 G HA2 0.018 3.978 3.960 0.000 0.000 0.210 201 G HA3 0.018 3.978 3.960 0.000 0.000 0.210 201 G C 0.089 175.069 174.900 0.133 0.000 1.141 201 G CA 0.116 45.353 45.100 0.229 0.000 0.788 201 G HN 0.144 nan 8.290 nan 0.000 0.531 202 L N 0.040 121.324 121.223 0.101 0.000 2.322 202 L HA 0.304 4.644 4.340 0.000 0.000 0.281 202 L C 1.162 178.034 176.870 0.003 0.000 1.014 202 L CA -0.609 54.253 54.840 0.036 0.000 0.815 202 L CB 2.122 44.193 42.059 0.021 0.000 1.247 202 L HN -0.078 nan 8.230 nan 0.000 0.421 203 S N 0.341 116.039 115.700 -0.004 0.000 2.481 203 S HA -0.006 4.464 4.470 0.000 0.000 0.231 203 S C 0.533 175.120 174.600 -0.021 0.000 0.996 203 S CA 0.542 58.735 58.200 -0.012 0.000 0.942 203 S CB 0.044 63.238 63.200 -0.009 0.000 0.768 203 S HN 0.656 nan 8.310 nan 0.000 0.520 204 S N -0.124 115.561 115.700 -0.026 0.000 2.552 204 S HA 0.497 4.968 4.470 0.000 0.000 0.272 204 S C -3.068 171.507 174.600 -0.042 0.000 1.150 204 S CA -1.346 56.834 58.200 -0.033 0.000 0.849 204 S CB 0.908 64.090 63.200 -0.031 0.000 1.113 204 S HN -0.158 nan 8.310 nan 0.000 0.458 205 P HA 0.214 nan 4.420 nan 0.000 0.268 205 P C -1.300 175.958 177.300 -0.070 0.000 1.208 205 P CA -0.368 62.693 63.100 -0.065 0.000 0.777 205 P CB 0.403 32.059 31.700 -0.072 0.000 0.875 206 V N 2.614 122.475 119.914 -0.087 0.000 2.398 206 V HA 0.295 4.415 4.120 0.000 0.000 0.286 206 V C 0.230 176.255 176.094 -0.115 0.000 1.026 206 V CA -0.128 62.115 62.300 -0.095 0.000 0.868 206 V CB 1.540 33.300 31.823 -0.104 0.000 0.982 206 V HN 0.496 nan 8.190 nan 0.000 0.443 207 T N 5.792 120.284 114.554 -0.103 0.000 2.758 207 T HA 0.440 4.790 4.350 0.000 0.000 0.285 207 T C -0.277 174.362 174.700 -0.101 0.000 0.981 207 T CA -0.711 61.323 62.100 -0.110 0.000 0.965 207 T CB 0.794 69.610 68.868 -0.088 0.000 0.927 207 T HN 0.407 nan 8.240 nan 0.000 0.448 208 K N 2.542 122.876 120.400 -0.111 0.000 2.182 208 K HA 0.759 5.079 4.320 0.000 0.000 0.262 208 K C -0.132 176.456 176.600 -0.019 0.000 0.957 208 K CA -0.620 55.621 56.287 -0.076 0.000 0.842 208 K CB 1.966 34.407 32.500 -0.099 0.000 1.099 208 K HN 0.808 nan 8.250 nan 0.000 0.438 209 S N 0.972 116.689 115.700 0.028 0.000 2.656 209 S HA 0.812 5.282 4.470 0.000 0.000 0.273 209 S C -1.038 173.646 174.600 0.140 0.000 1.168 209 S CA -0.938 57.290 58.200 0.047 0.000 0.817 209 S CB 1.177 64.352 63.200 -0.041 0.000 1.146 209 S HN 0.498 nan 8.310 nan 0.000 0.475 210 F N -1.033 119.001 119.950 0.140 0.000 2.662 210 F HA 0.742 5.269 4.527 0.000 0.000 0.312 210 F C -1.512 174.391 175.800 0.170 0.000 1.113 210 F CA -1.066 57.011 58.000 0.130 0.000 0.951 210 F CB 0.983 40.061 39.000 0.129 0.000 1.344 210 F HN 0.530 nan 8.300 nan 0.000 0.462 211 N N 1.856 120.708 118.700 0.253 0.000 2.392 211 N HA 0.297 5.037 4.740 0.000 0.000 0.283 211 N C -0.670 175.061 175.510 0.369 0.000 1.003 211 N CA -0.714 52.442 53.050 0.176 0.000 0.892 211 N CB 2.003 40.557 38.487 0.111 0.000 1.193 211 N HN 0.561 nan 8.380 nan 0.000 0.487 212 R N 0.682 121.399 120.500 0.363 0.000 2.474 212 R HA -0.146 4.194 4.340 0.000 0.000 0.275 212 R C 1.361 177.800 176.300 0.232 0.000 0.945 212 R CA 1.658 57.969 56.100 0.351 0.000 1.115 212 R CB -0.045 30.345 30.300 0.150 0.000 0.874 212 R HN 0.936 nan 8.270 nan 0.000 0.421 213 G N 2.443 111.371 108.800 0.212 0.000 5.260 213 G HA2 -0.456 3.504 3.960 0.000 0.000 0.276 213 G HA3 -0.456 3.504 3.960 0.000 0.000 0.276 213 G C 0.543 175.513 174.900 0.116 0.000 1.357 213 G CA 0.525 45.702 45.100 0.129 0.000 1.008 213 G HN 0.764 nan 8.290 nan 0.000 0.777 214 E N 2.007 122.281 120.200 0.124 0.000 2.550 214 E HA -0.018 4.332 4.350 0.000 0.000 0.208 214 E C 0.554 177.225 176.600 0.118 0.000 1.414 214 E CA 0.557 57.022 56.400 0.109 0.000 1.117 214 E CB -1.272 28.493 29.700 0.108 0.000 1.101 214 E HN 0.532 nan 8.360 nan 0.000 0.583 215 C N 0.000 119.355 119.300 0.091 0.000 2.653 215 C HA 0.000 4.460 4.460 0.000 0.000 0.325 215 C CA 0.000 59.050 59.018 0.054 0.000 1.963 215 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568