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 1pp3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.689 177.584 0.176 0.000 1.274 1 A CA 0.000 52.122 52.037 0.141 0.000 0.836 1 A CB 0.000 19.163 19.000 0.272 0.000 0.831 2 T N 1.845 116.441 114.554 0.070 0.000 2.799 2 T HA 0.652 5.003 4.350 0.000 0.000 0.286 2 T C -1.082 173.651 174.700 0.054 0.000 0.973 2 T CA 0.405 62.540 62.100 0.058 0.000 1.035 2 T CB -0.035 68.812 68.868 -0.034 0.000 0.932 2 T HN 0.350 nan 8.240 nan 0.000 0.469 3 F N 1.918 121.798 119.950 -0.118 0.000 2.507 3 F HA 0.388 4.915 4.527 0.000 0.000 0.328 3 F C 0.385 176.081 175.800 -0.173 0.000 1.136 3 F CA -1.093 56.831 58.000 -0.127 0.000 0.930 3 F CB 1.758 40.622 39.000 -0.226 0.000 1.166 3 F HN 0.494 nan 8.300 nan 0.000 0.436 4 E N 4.559 124.761 120.200 0.003 0.000 2.166 4 E HA 0.597 4.947 4.350 0.000 0.000 0.275 4 E C -1.261 175.326 176.600 -0.022 0.000 0.941 4 E CA -0.467 55.917 56.400 -0.027 0.000 0.784 4 E CB 1.130 30.812 29.700 -0.030 0.000 1.115 4 E HN 0.574 nan 8.360 nan 0.000 0.399 5 I N 4.791 125.357 120.570 -0.007 0.000 2.382 5 I HA 0.292 4.462 4.170 0.000 0.000 0.286 5 I C -0.912 175.237 176.117 0.054 0.000 1.002 5 I CA -0.960 60.338 61.300 -0.004 0.000 1.135 5 I CB 1.714 39.778 38.000 0.106 0.000 1.288 5 I HN 0.267 nan 8.210 nan 0.000 0.448 6 V N 4.973 124.868 119.914 -0.032 0.000 2.540 6 V HA 0.354 4.474 4.120 0.000 0.000 0.302 6 V C -0.252 175.885 176.094 0.073 0.000 1.035 6 V CA -0.780 61.536 62.300 0.027 0.000 0.873 6 V CB 1.948 33.770 31.823 -0.002 0.000 0.992 6 V HN 0.674 nan 8.190 nan 0.000 0.428 7 N N 4.005 122.790 118.700 0.142 0.000 2.439 7 N HA 0.317 5.057 4.740 0.000 0.000 0.249 7 N C 0.632 176.172 175.510 0.049 0.000 1.003 7 N CA -0.454 52.706 53.050 0.184 0.000 0.942 7 N CB 0.907 39.467 38.487 0.123 0.000 1.115 7 N HN 0.445 nan 8.380 nan 0.000 0.505 8 R N 1.947 122.471 120.500 0.040 0.000 2.362 8 R HA 0.223 4.563 4.340 0.000 0.000 0.227 8 R C 0.046 176.302 176.300 -0.074 0.000 0.905 8 R CA -0.226 55.869 56.100 -0.009 0.000 1.067 8 R CB -0.820 29.488 30.300 0.012 0.000 1.078 8 R HN 0.488 nan 8.270 nan 0.000 0.516 9 c N 1.465 119.961 118.600 -0.173 0.000 2.656 9 c HA 0.045 4.615 4.570 0.000 0.000 0.391 9 c C 2.325 176.195 174.090 -0.367 0.000 1.300 9 c CA -0.158 55.913 56.329 -0.430 0.000 2.302 9 c CB 1.145 43.028 42.510 -1.044 0.000 2.655 9 c HN 0.494 nan 8.230 nan 0.000 0.656 10 S N -0.156 115.350 115.700 -0.323 0.000 2.522 10 S HA -0.005 4.465 4.470 0.000 0.000 0.227 10 S C 0.038 174.615 174.600 -0.037 0.000 0.986 10 S CA 0.388 58.531 58.200 -0.095 0.000 0.929 10 S CB -0.442 62.782 63.200 0.041 0.000 0.769 10 S HN 0.818 nan 8.310 nan 0.000 0.529 11 Y N -0.321 119.988 120.300 0.015 0.000 2.549 11 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 11 Y C 0.021 175.892 175.900 -0.048 0.000 1.053 11 Y CA -1.544 56.557 58.100 0.002 0.000 1.105 11 Y CB 0.069 38.547 38.460 0.031 0.000 1.258 11 Y HN -0.233 nan 8.280 nan 0.000 0.478 12 T N 2.889 117.497 114.554 0.091 0.000 2.919 12 T HA 0.449 4.799 4.350 0.000 0.000 0.302 12 T C -0.262 174.369 174.700 -0.115 0.000 1.031 12 T CA -0.303 61.694 62.100 -0.172 0.000 1.127 12 T CB 0.427 69.050 68.868 -0.409 0.000 0.952 12 T HN 0.819 nan 8.240 nan 0.000 0.540 13 V N 0.469 120.214 119.914 -0.281 0.000 2.789 13 V HA 0.618 4.738 4.120 0.000 0.000 0.311 13 V C -1.189 174.742 176.094 -0.271 0.000 1.073 13 V CA -1.268 60.959 62.300 -0.122 0.000 0.921 13 V CB 2.072 33.754 31.823 -0.236 0.000 1.009 13 V HN 0.908 nan 8.190 nan 0.000 0.426 14 W N 3.172 124.427 121.300 -0.074 0.000 2.295 14 W HA 0.704 5.364 4.660 0.000 0.000 0.333 14 W C 0.523 176.945 176.519 -0.162 0.000 0.990 14 W CA -0.292 57.007 57.345 -0.077 0.000 1.453 14 W CB 1.673 31.161 29.460 0.046 0.000 1.263 14 W HN 1.018 nan 8.180 nan 0.000 0.380 15 A N 3.023 125.823 122.820 -0.033 0.000 2.483 15 A HA 0.603 4.923 4.320 0.000 0.000 0.238 15 A C -0.085 177.457 177.584 -0.071 0.000 1.070 15 A CA 0.113 52.174 52.037 0.040 0.000 0.770 15 A CB 0.466 19.678 19.000 0.353 0.000 1.008 15 A HN 0.647 nan 8.150 nan 0.000 0.497 16 A N 0.612 123.267 122.820 -0.275 0.000 2.449 16 A HA 0.825 5.145 4.320 0.000 0.000 0.302 16 A C -0.354 176.954 177.584 -0.461 0.000 1.048 16 A CA 0.068 51.735 52.037 -0.617 0.000 0.708 16 A CB 1.535 19.523 19.000 -1.687 0.000 1.274 16 A HN 2.446 nan 8.150 nan 0.000 0.410 17 A N 0.914 123.627 122.820 -0.178 0.000 2.414 17 A HA 0.840 5.161 4.320 0.000 0.000 0.286 17 A C -0.488 177.158 177.584 0.103 0.000 1.073 17 A CA 0.162 52.206 52.037 0.011 0.000 0.727 17 A CB 1.115 20.087 19.000 -0.047 0.000 1.215 17 A HN 2.092 nan 8.150 nan 0.000 0.430 18 S N 1.312 117.176 115.700 0.275 0.000 2.565 18 S HA 0.583 5.053 4.470 0.000 0.000 0.269 18 S C -0.397 174.309 174.600 0.176 0.000 1.153 18 S CA -0.095 58.231 58.200 0.210 0.000 0.835 18 S CB 1.264 64.635 63.200 0.284 0.000 1.122 18 S HN 0.979 nan 8.310 nan 0.000 0.462 19 K N 1.302 121.682 120.400 -0.034 0.000 2.537 19 K HA 0.534 4.854 4.320 0.000 0.000 0.206 19 K C 1.143 177.505 176.600 -0.396 0.000 1.041 19 K CA 0.140 56.395 56.287 -0.052 0.000 1.090 19 K CB 0.306 32.781 32.500 -0.041 0.000 0.833 19 K HN 1.226 nan 8.250 nan 0.000 0.493 20 G N 2.710 110.855 108.800 -1.092 0.000 2.498 20 G HA2 -0.369 3.591 3.960 0.000 0.000 0.229 20 G HA3 -0.369 3.591 3.960 0.000 0.000 0.229 20 G C 0.568 175.118 174.900 -0.584 0.000 1.156 20 G CA 0.565 44.758 45.100 -1.511 0.000 0.680 20 G HN 0.607 nan 8.290 nan 0.000 0.512 21 D N 0.885 121.088 120.400 -0.328 0.000 2.431 21 D HA 0.666 5.306 4.640 0.000 0.000 0.213 21 D C 0.685 176.909 176.300 -0.127 0.000 1.130 21 D CA 1.134 55.027 54.000 -0.178 0.000 0.834 21 D CB 0.273 41.005 40.800 -0.114 0.000 0.985 21 D HN 1.642 nan 8.370 nan 0.000 0.504 22 A N -0.442 122.295 122.820 -0.138 0.000 2.583 22 A HA 0.677 4.997 4.320 0.000 0.000 0.292 22 A C -1.295 176.255 177.584 -0.057 0.000 1.045 22 A CA -0.539 51.453 52.037 -0.076 0.000 0.672 22 A CB 0.609 19.579 19.000 -0.051 0.000 1.283 22 A HN 0.364 nan 8.150 nan 0.000 0.419 23 A N 0.387 123.195 122.820 -0.021 0.000 2.304 23 A HA 0.719 5.039 4.320 0.000 0.000 0.271 23 A C -0.359 177.234 177.584 0.015 0.000 1.091 23 A CA -0.251 51.793 52.037 0.012 0.000 0.812 23 A CB 0.158 19.172 19.000 0.023 0.000 1.056 23 A HN 0.970 nan 8.150 nan 0.000 0.489 24 L N 2.014 123.254 121.223 0.030 0.000 2.282 24 L HA 0.287 4.627 4.340 0.000 0.000 0.288 24 L C 0.763 177.634 176.870 0.002 0.000 1.033 24 L CA -0.311 54.531 54.840 0.002 0.000 0.807 24 L CB 0.939 42.991 42.059 -0.012 0.000 1.209 24 L HN 1.095 nan 8.230 nan 0.000 0.423 25 D N 2.500 122.898 120.400 -0.004 0.000 3.321 25 D HA -0.332 4.308 4.640 0.000 0.000 0.178 25 D C 1.046 177.415 176.300 0.114 0.000 1.208 25 D CA 1.704 55.719 54.000 0.025 0.000 1.074 25 D CB 0.043 40.804 40.800 -0.065 0.000 0.560 25 D HN 0.691 nan 8.370 nan 0.000 0.618 26 A N 0.241 123.215 122.820 0.258 0.000 2.209 26 A HA 0.351 4.671 4.320 0.000 0.000 0.212 26 A C 1.963 179.673 177.584 0.211 0.000 1.158 26 A CA 2.364 54.555 52.037 0.257 0.000 0.742 26 A CB -0.561 18.633 19.000 0.323 0.000 0.790 26 A HN 1.604 nan 8.150 nan 0.000 0.472 27 G N -2.041 106.931 108.800 0.285 0.000 2.458 27 G HA2 0.049 4.009 3.960 0.000 0.000 0.237 27 G HA3 0.049 4.009 3.960 0.000 0.000 0.237 27 G C 0.870 175.861 174.900 0.151 0.000 1.113 27 G CA 0.453 45.657 45.100 0.172 0.000 0.655 27 G HN 2.050 nan 8.290 nan 0.000 0.513 28 G N -1.105 107.694 108.800 -0.002 0.000 2.667 28 G HA2 0.692 4.652 3.960 0.000 0.000 0.294 28 G HA3 0.692 4.652 3.960 0.000 0.000 0.294 28 G C -1.548 172.945 174.900 -0.680 0.000 1.467 28 G CA -0.399 44.528 45.100 -0.289 0.000 0.852 28 G HN 0.555 nan 8.290 nan 0.000 0.521 29 R N 0.307 120.324 120.500 -0.806 0.000 2.561 29 R HA 0.292 4.632 4.340 0.000 0.000 0.266 29 R C -0.911 175.105 176.300 -0.473 0.000 1.091 29 R CA -0.843 54.776 56.100 -0.801 0.000 0.927 29 R CB 2.043 31.445 30.300 -1.498 0.000 1.240 29 R HN 0.764 nan 8.270 nan 0.000 0.449 30 Q N 3.091 122.665 119.800 -0.378 0.000 2.296 30 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 30 Q C -0.869 174.847 176.000 -0.473 0.000 0.981 30 Q CA 0.059 55.509 55.803 -0.588 0.000 0.905 30 Q CB 0.644 29.093 28.738 -0.483 0.000 1.186 30 Q HN 0.458 nan 8.270 nan 0.000 0.399 31 L N 4.938 125.871 121.223 -0.483 0.000 2.377 31 L HA 0.416 4.756 4.340 0.000 0.000 0.270 31 L C -0.350 176.346 176.870 -0.290 0.000 0.991 31 L CA -0.554 54.122 54.840 -0.274 0.000 0.851 31 L CB 1.507 43.504 42.059 -0.103 0.000 1.218 31 L HN 0.735 nan 8.230 nan 0.000 0.420 32 N N 0.749 119.309 118.700 -0.234 0.000 2.354 32 N HA 0.085 4.825 4.740 0.000 0.000 0.246 32 N C 0.164 175.601 175.510 -0.123 0.000 1.285 32 N CA -0.331 52.607 53.050 -0.188 0.000 0.925 32 N CB 0.716 39.123 38.487 -0.134 0.000 1.174 32 N HN 0.461 nan 8.380 nan 0.000 0.478 33 S N -0.203 115.435 115.700 -0.103 0.000 2.575 33 S HA 0.162 4.632 4.470 0.000 0.000 0.295 33 S C 1.250 175.818 174.600 -0.053 0.000 1.267 33 S CA 0.820 58.969 58.200 -0.084 0.000 1.074 33 S CB -0.774 62.384 63.200 -0.071 0.000 0.829 33 S HN 0.806 nan 8.310 nan 0.000 0.497 34 G N 3.636 112.413 108.800 -0.038 0.000 2.199 34 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 34 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 34 G C -0.088 174.806 174.900 -0.011 0.000 0.982 34 G CA 0.354 45.443 45.100 -0.019 0.000 0.632 34 G HN 0.710 nan 8.290 nan 0.000 0.529 35 E N 0.531 120.720 120.200 -0.018 0.000 2.314 35 E HA 0.624 4.974 4.350 0.000 0.000 0.262 35 E C 0.307 176.926 176.600 0.032 0.000 1.093 35 E CA 0.185 56.580 56.400 -0.008 0.000 0.908 35 E CB 1.362 31.036 29.700 -0.043 0.000 1.091 35 E HN 0.556 nan 8.360 nan 0.000 0.425 36 S N 0.099 115.834 115.700 0.058 0.000 2.651 36 S HA 0.609 5.079 4.470 0.000 0.000 0.279 36 S C -1.773 172.954 174.600 0.211 0.000 1.148 36 S CA -1.040 57.231 58.200 0.118 0.000 0.837 36 S CB 1.504 64.752 63.200 0.079 0.000 1.138 36 S HN 0.609 nan 8.310 nan 0.000 0.478 37 W N 1.455 122.755 121.300 0.000 0.000 3.042 37 W HA 0.645 5.305 4.660 0.000 0.000 0.337 37 W C -1.298 175.230 176.519 0.014 0.000 1.086 37 W CA -0.452 56.894 57.345 0.001 0.000 1.236 37 W CB 1.652 31.113 29.460 0.001 0.000 1.381 37 W HN 0.847 nan 8.180 nan 0.000 0.472 38 T N 7.762 122.347 114.554 0.051 0.000 2.779 38 T HA 0.709 5.059 4.350 0.000 0.000 0.280 38 T C -0.321 174.212 174.700 -0.278 0.000 0.987 38 T CA -0.432 61.598 62.100 -0.117 0.000 0.966 38 T CB -0.048 68.812 68.868 -0.012 0.000 0.933 38 T HN 0.490 nan 8.240 nan 0.000 0.442 39 I N 2.100 122.453 120.570 -0.362 0.000 3.108 39 I HA 0.774 4.944 4.170 0.000 0.000 0.312 39 I C -0.928 175.108 176.117 -0.135 0.000 1.095 39 I CA -1.399 59.692 61.300 -0.349 0.000 1.000 39 I CB 2.446 40.053 38.000 -0.655 0.000 1.229 39 I HN 0.524 nan 8.210 nan 0.000 0.454 40 N N 1.859 120.502 118.700 -0.095 0.000 2.354 40 N HA 0.593 5.333 4.740 0.000 0.000 0.287 40 N C -1.730 173.762 175.510 -0.030 0.000 1.016 40 N CA -0.462 52.579 53.050 -0.016 0.000 0.871 40 N CB 2.093 40.579 38.487 -0.002 0.000 1.299 40 N HN 0.569 nan 8.380 nan 0.000 0.482 41 V N 2.694 122.618 119.914 0.017 0.000 2.459 41 V HA 0.347 4.467 4.120 0.000 0.000 0.295 41 V C -0.076 176.059 176.094 0.068 0.000 1.029 41 V CA -0.908 61.387 62.300 -0.009 0.000 0.874 41 V CB 1.469 33.213 31.823 -0.131 0.000 0.985 41 V HN 0.646 nan 8.190 nan 0.000 0.438 42 E N 6.083 126.315 120.200 0.054 0.000 2.413 42 E HA 0.158 4.509 4.350 0.000 0.000 0.263 42 E C -2.254 174.400 176.600 0.090 0.000 1.015 42 E CA -1.512 54.925 56.400 0.061 0.000 0.916 42 E CB 0.432 30.157 29.700 0.042 0.000 0.947 42 E HN 0.427 nan 8.360 nan 0.000 0.440 43 P HA 0.008 nan 4.420 nan 0.000 0.269 43 P C 0.663 178.012 177.300 0.082 0.000 1.209 43 P CA 0.390 63.546 63.100 0.094 0.000 0.776 43 P CB 0.636 32.376 31.700 0.068 0.000 0.876 44 G N 1.197 110.054 108.800 0.096 0.000 2.176 44 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 44 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 44 G C 0.311 175.260 174.900 0.081 0.000 0.979 44 G CA 0.203 45.346 45.100 0.073 0.000 0.641 44 G HN 0.661 nan 8.290 nan 0.000 0.530 45 T N 1.175 115.796 114.554 0.111 0.000 2.831 45 T HA 0.315 4.665 4.350 0.000 0.000 0.291 45 T C 0.406 175.166 174.700 0.099 0.000 0.981 45 T CA 0.638 62.800 62.100 0.102 0.000 1.174 45 T CB 0.393 69.347 68.868 0.143 0.000 0.929 45 T HN 0.456 nan 8.240 nan 0.000 0.532 46 N N 1.184 119.912 118.700 0.046 0.000 2.362 46 N HA 0.488 5.228 4.740 0.000 0.000 0.298 46 N C 0.764 176.265 175.510 -0.015 0.000 1.048 46 N CA -0.318 52.749 53.050 0.028 0.000 0.858 46 N CB 1.266 39.766 38.487 0.022 0.000 1.218 46 N HN 0.852 nan 8.380 nan 0.000 0.488 47 G N 1.307 110.075 108.800 -0.054 0.000 2.221 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.265 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.265 47 G C 0.363 175.177 174.900 -0.143 0.000 1.041 47 G CA 0.008 45.061 45.100 -0.078 0.000 0.807 47 G HN 0.755 nan 8.290 nan 0.000 0.502 48 G N -0.624 107.904 108.800 -0.454 0.000 2.467 48 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 48 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 48 G C -0.086 174.154 174.900 -1.100 0.000 1.227 48 G CA -0.262 44.362 45.100 -0.793 0.000 0.835 48 G HN 0.489 nan 8.290 nan 0.000 0.556 49 K N 0.621 120.776 120.400 -0.407 0.000 2.502 49 K HA 0.496 4.816 4.320 0.000 0.000 0.257 49 K C -1.286 175.557 176.600 0.405 0.000 0.938 49 K CA -0.674 55.586 56.287 -0.046 0.000 0.819 49 K CB 2.848 35.355 32.500 0.011 0.000 1.333 49 K HN 0.347 nan 8.250 nan 0.000 0.434 50 I N 2.135 122.970 120.570 0.441 0.000 2.498 50 I HA 0.551 4.721 4.170 0.000 0.000 0.290 50 I C -1.252 175.186 176.117 0.536 0.000 1.032 50 I CA -0.603 60.934 61.300 0.394 0.000 1.073 50 I CB 1.302 39.403 38.000 0.167 0.000 1.251 50 I HN 0.753 nan 8.210 nan 0.000 0.426 51 W N 5.186 126.635 121.300 0.249 0.000 2.988 51 W HA 0.880 5.541 4.660 0.000 0.000 0.355 51 W C -1.702 174.943 176.519 0.209 0.000 1.233 51 W CA -1.040 56.453 57.345 0.247 0.000 1.176 51 W CB 0.866 30.395 29.460 0.114 0.000 1.477 51 W HN 0.519 nan 8.180 nan 0.000 0.582 52 A N 1.754 124.637 122.820 0.105 0.000 2.320 52 A HA 0.929 5.249 4.320 0.000 0.000 0.334 52 A C -0.816 176.783 177.584 0.026 0.000 1.147 52 A CA -1.150 50.684 52.037 -0.338 0.000 0.820 52 A CB 1.107 19.558 19.000 -0.915 0.000 1.218 52 A HN 0.685 nan 8.150 nan 0.000 0.482 53 R N 0.360 120.889 120.500 0.047 0.000 2.599 53 R HA 0.618 4.958 4.340 0.000 0.000 0.295 53 R C -0.721 175.730 176.300 0.251 0.000 0.963 53 R CA -0.416 55.798 56.100 0.191 0.000 0.883 53 R CB 2.234 32.668 30.300 0.223 0.000 1.171 53 R HN 0.865 nan 8.270 nan 0.000 0.450 54 T N -1.570 113.087 114.554 0.171 0.000 2.912 54 T HA 0.274 4.624 4.350 0.000 0.000 0.288 54 T C -0.431 174.313 174.700 0.072 0.000 1.030 54 T CA -0.923 61.291 62.100 0.189 0.000 1.020 54 T CB 1.302 70.195 68.868 0.040 0.000 1.056 54 T HN 0.602 nan 8.240 nan 0.000 0.480 55 D N 0.326 120.799 120.400 0.120 0.000 3.038 55 D HA -0.132 4.508 4.640 0.000 0.000 0.229 55 D C -0.351 175.756 176.300 -0.321 0.000 1.182 55 D CA 0.384 54.356 54.000 -0.048 0.000 0.852 55 D CB -1.459 39.309 40.800 -0.052 0.000 0.932 55 D HN 0.722 nan 8.370 nan 0.000 0.406 56 c N 1.220 119.335 118.600 -0.810 0.000 2.486 56 c HA 0.714 5.284 4.570 0.000 0.000 0.348 56 c C 0.042 173.570 174.090 -0.937 0.000 1.203 56 c CA -0.824 54.826 56.329 -1.131 0.000 1.911 56 c CB 1.604 42.999 42.510 -1.858 0.000 2.340 56 c HN 0.497 nan 8.230 nan 0.000 0.511 57 Y N 0.993 120.656 120.300 -1.061 0.000 2.361 57 Y HA 0.706 5.256 4.550 0.000 0.000 0.328 57 Y C -1.657 173.732 175.900 -0.853 0.000 1.044 57 Y CA -1.139 56.559 58.100 -0.671 0.000 1.085 57 Y CB 0.647 38.877 38.460 -0.383 0.000 1.194 57 Y HN 0.626 nan 8.280 nan 0.000 0.438 58 F N 4.451 123.966 119.950 -0.725 0.000 2.565 58 F HA 0.381 4.908 4.527 0.000 0.000 0.313 58 F C -0.097 175.326 175.800 -0.629 0.000 1.091 58 F CA -1.017 56.658 58.000 -0.541 0.000 0.915 58 F CB 1.520 40.341 39.000 -0.298 0.000 1.208 58 F HN 0.563 nan 8.300 nan 0.000 0.453 59 D N -0.037 120.232 120.400 -0.218 0.000 2.478 59 D HA 0.091 4.731 4.640 0.000 0.000 0.274 59 D C 0.891 177.148 176.300 -0.071 0.000 1.234 59 D CA -0.294 53.603 54.000 -0.173 0.000 1.069 59 D CB 0.291 41.044 40.800 -0.079 0.000 1.113 59 D HN 0.567 nan 8.370 nan 0.000 0.571 60 D N -0.697 119.676 120.400 -0.045 0.000 2.178 60 D HA -0.210 4.430 4.640 0.000 0.000 0.201 60 D C 1.572 177.853 176.300 -0.032 0.000 0.980 60 D CA 1.681 55.663 54.000 -0.030 0.000 0.842 60 D CB -0.520 40.270 40.800 -0.017 0.000 0.948 60 D HN 0.378 nan 8.370 nan 0.000 0.472 61 S N -0.610 115.073 115.700 -0.027 0.000 2.555 61 S HA 0.233 4.703 4.470 0.000 0.000 0.230 61 S C 1.846 176.419 174.600 -0.045 0.000 0.978 61 S CA 0.724 58.907 58.200 -0.028 0.000 0.934 61 S CB -0.260 62.931 63.200 -0.016 0.000 0.766 61 S HN 0.625 nan 8.310 nan 0.000 0.533 62 G N 0.342 109.111 108.800 -0.052 0.000 2.131 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.223 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.223 62 G C -0.025 174.841 174.900 -0.056 0.000 0.990 62 G CA 0.189 45.219 45.100 -0.116 0.000 0.671 62 G HN 0.987 nan 8.290 nan 0.000 0.521 63 S N -0.405 115.331 115.700 0.061 0.000 2.525 63 S HA 0.919 5.389 4.470 0.000 0.000 0.290 63 S C 0.643 175.379 174.600 0.228 0.000 1.152 63 S CA 0.914 59.194 58.200 0.132 0.000 1.072 63 S CB 1.697 64.929 63.200 0.054 0.000 1.027 63 S HN 1.956 nan 8.310 nan 0.000 0.500 64 G N 2.589 111.532 108.800 0.239 0.000 2.485 64 G HA2 0.488 4.448 3.960 0.000 0.000 0.182 64 G HA3 0.488 4.448 3.960 0.000 0.000 0.182 64 G C -1.878 172.921 174.900 -0.167 0.000 1.172 64 G CA -0.053 45.002 45.100 -0.076 0.000 0.996 64 G HN 0.966 nan 8.290 nan 0.000 0.496 65 I N -0.839 119.447 120.570 -0.474 0.000 2.842 65 I HA 0.674 4.844 4.170 0.000 0.000 0.297 65 I C -1.075 174.765 176.117 -0.461 0.000 1.380 65 I CA -0.481 60.634 61.300 -0.308 0.000 1.018 65 I CB 1.834 39.740 38.000 -0.157 0.000 1.311 65 I HN 0.773 nan 8.210 nan 0.000 0.439 66 c N 4.873 123.310 118.600 -0.272 0.000 2.614 66 c HA 0.468 5.038 4.570 0.000 0.000 0.320 66 c C 1.406 175.419 174.090 -0.128 0.000 1.200 66 c CA -0.734 55.442 56.329 -0.254 0.000 1.700 66 c CB 1.994 44.425 42.510 -0.132 0.000 2.275 66 c HN 0.820 nan 8.230 nan 0.000 0.492 67 K N 0.269 120.601 120.400 -0.113 0.000 2.296 67 K HA 0.017 4.337 4.320 0.000 0.000 0.200 67 K C 0.662 177.248 176.600 -0.023 0.000 1.048 67 K CA 1.023 57.271 56.287 -0.066 0.000 0.966 67 K CB 0.067 32.527 32.500 -0.067 0.000 0.754 67 K HN 0.913 nan 8.250 nan 0.000 0.466 68 T N -4.129 110.430 114.554 0.007 0.000 2.933 68 T HA 0.474 4.824 4.350 0.000 0.000 0.305 68 T C 0.599 175.373 174.700 0.123 0.000 1.092 68 T CA -0.214 61.915 62.100 0.049 0.000 1.008 68 T CB 1.977 70.874 68.868 0.049 0.000 1.102 68 T HN 0.225 nan 8.240 nan 0.000 0.469 69 G N 1.806 110.693 108.800 0.145 0.000 2.168 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 69 G C -0.138 174.996 174.900 0.389 0.000 0.997 69 G CA 0.391 45.670 45.100 0.299 0.000 0.708 69 G HN 1.245 nan 8.290 nan 0.000 0.520 70 D N -0.044 120.479 120.400 0.206 0.000 2.488 70 D HA 0.333 4.973 4.640 0.000 0.000 0.238 70 D C 1.225 177.662 176.300 0.228 0.000 1.138 70 D CA 0.836 54.951 54.000 0.191 0.000 0.873 70 D CB 0.182 41.033 40.800 0.085 0.000 1.183 70 D HN 0.750 nan 8.370 nan 0.000 0.458 71 c N 3.013 121.767 118.600 0.257 0.000 2.439 71 c HA 0.807 5.377 4.570 0.000 0.000 0.298 71 c C 1.203 175.380 174.090 0.145 0.000 1.094 71 c CA -0.231 56.242 56.329 0.239 0.000 1.609 71 c CB -0.364 42.356 42.510 0.350 0.000 1.723 71 c HN 0.839 nan 8.230 nan 0.000 0.423 72 G N 1.736 110.597 108.800 0.102 0.000 2.203 72 G HA2 0.193 4.153 3.960 0.000 0.000 0.263 72 G HA3 0.193 4.153 3.960 0.000 0.000 0.263 72 G C 1.191 176.135 174.900 0.075 0.000 1.012 72 G CA 0.768 45.909 45.100 0.068 0.000 0.749 72 G HN 2.764 nan 8.290 nan 0.000 0.512 73 G N -1.878 106.984 108.800 0.103 0.000 2.198 73 G HA2 -0.179 3.782 3.960 0.000 0.000 0.260 73 G HA3 -0.179 3.782 3.960 0.000 0.000 0.260 73 G C 0.249 175.269 174.900 0.201 0.000 1.025 73 G CA 0.787 45.965 45.100 0.130 0.000 0.769 73 G HN 1.417 nan 8.290 nan 0.000 0.507 74 L N -1.105 120.215 121.223 0.163 0.000 2.342 74 L HA 0.594 4.934 4.340 0.000 0.000 0.271 74 L C 1.503 178.252 176.870 -0.202 0.000 1.008 74 L CA -1.239 53.615 54.840 0.024 0.000 0.818 74 L CB 1.396 43.444 42.059 -0.018 0.000 1.296 74 L HN 0.075 nan 8.230 nan 0.000 0.427 75 L N 1.794 122.621 121.223 -0.660 0.000 2.044 75 L HA 0.063 4.403 4.340 0.000 0.000 0.205 75 L C 1.107 177.712 176.870 -0.441 0.000 1.075 75 L CA 1.548 55.746 54.840 -1.070 0.000 0.747 75 L CB -0.207 41.220 42.059 -1.054 0.000 0.903 75 L HN 0.459 nan 8.230 nan 0.000 0.435 76 R N 0.281 120.612 120.500 -0.282 0.000 2.296 76 R HA 0.228 4.568 4.340 0.000 0.000 0.327 76 R C -0.471 175.787 176.300 -0.070 0.000 1.137 76 R CA -0.563 55.448 56.100 -0.148 0.000 1.020 76 R CB -0.200 30.035 30.300 -0.108 0.000 1.110 76 R HN 0.256 nan 8.270 nan 0.000 0.499 77 c N 2.896 121.473 118.600 -0.038 0.000 2.634 77 c HA 0.045 4.615 4.570 0.000 0.000 0.418 77 c C 1.500 175.619 174.090 0.049 0.000 1.373 77 c CA 0.019 56.373 56.329 0.042 0.000 1.756 77 c CB -0.133 42.424 42.510 0.078 0.000 2.589 77 c HN 0.807 nan 8.230 nan 0.000 0.602 78 K N 1.363 121.789 120.400 0.043 0.000 2.450 78 K HA 0.177 4.497 4.320 0.000 0.000 0.206 78 K C 0.576 177.146 176.600 -0.050 0.000 1.148 78 K CA -0.018 56.267 56.287 -0.004 0.000 1.014 78 K CB 0.432 32.922 32.500 -0.017 0.000 0.966 78 K HN 0.545 nan 8.250 nan 0.000 0.566 79 R N -0.018 120.479 120.500 -0.005 0.000 2.905 79 R HA 0.381 4.721 4.340 0.000 0.000 0.260 79 R C -0.434 175.893 176.300 0.044 0.000 1.086 79 R CA -0.843 55.188 56.100 -0.114 0.000 0.978 79 R CB 0.109 30.374 30.300 -0.057 0.000 1.215 79 R HN -0.182 nan 8.270 nan 0.000 0.480 80 F N 0.024 119.988 119.950 0.023 0.000 2.444 80 F HA 0.393 4.920 4.527 0.000 0.000 0.331 80 F C 1.638 177.319 175.800 -0.199 0.000 1.167 80 F CA -0.000 57.876 58.000 -0.205 0.000 1.262 80 F CB 0.196 39.011 39.000 -0.309 0.000 1.196 80 F HN 0.529 nan 8.300 nan 0.000 0.583 81 G N 0.554 109.127 108.800 -0.378 0.000 2.448 81 G HA2 0.383 4.343 3.960 0.000 0.000 0.285 81 G HA3 0.383 4.343 3.960 0.000 0.000 0.285 81 G C -0.654 174.156 174.900 -0.150 0.000 1.176 81 G CA -0.927 44.102 45.100 -0.118 0.000 0.852 81 G HN 0.667 nan 8.290 nan 0.000 0.530 82 R N 2.044 122.536 120.500 -0.012 0.000 2.401 82 R HA 0.203 4.543 4.340 0.000 0.000 0.299 82 R C -2.249 174.017 176.300 -0.057 0.000 1.064 82 R CA -0.947 55.134 56.100 -0.032 0.000 1.000 82 R CB 0.383 30.686 30.300 0.005 0.000 0.973 82 R HN 0.194 nan 8.270 nan 0.000 0.438 83 P HA 0.043 nan 4.420 nan 0.000 0.269 83 P C -2.506 174.776 177.300 -0.029 0.000 1.217 83 P CA -0.860 62.197 63.100 -0.071 0.000 0.783 83 P CB 0.307 31.960 31.700 -0.078 0.000 0.898 84 P HA 0.160 nan 4.420 nan 0.000 0.285 84 P C -1.099 176.205 177.300 0.006 0.000 1.259 84 P CA -0.058 63.051 63.100 0.016 0.000 0.794 84 P CB 0.633 32.386 31.700 0.087 0.000 0.940 85 T N -1.469 113.066 114.554 -0.032 0.000 3.143 85 T HA 0.295 4.645 4.350 0.000 0.000 0.312 85 T C -0.222 174.455 174.700 -0.038 0.000 0.986 85 T CA -0.604 61.472 62.100 -0.041 0.000 1.024 85 T CB 0.070 68.834 68.868 -0.174 0.000 1.030 85 T HN 0.187 nan 8.240 nan 0.000 0.448 86 T N 4.658 119.190 114.554 -0.038 0.000 2.888 86 T HA 0.433 4.783 4.350 0.000 0.000 0.301 86 T C 0.066 174.816 174.700 0.083 0.000 1.001 86 T CA -0.319 61.780 62.100 -0.002 0.000 1.147 86 T CB 0.037 68.812 68.868 -0.155 0.000 0.931 86 T HN 0.533 nan 8.240 nan 0.000 0.541 87 L N 2.364 123.631 121.223 0.073 0.000 2.341 87 L HA 0.657 4.997 4.340 0.000 0.000 0.278 87 L C 0.204 177.132 176.870 0.096 0.000 1.005 87 L CA -1.200 53.679 54.840 0.066 0.000 0.818 87 L CB 1.581 43.590 42.059 -0.084 0.000 1.259 87 L HN 0.672 nan 8.230 nan 0.000 0.418 88 A N 3.443 126.312 122.820 0.082 0.000 2.252 88 A HA 0.594 4.914 4.320 0.000 0.000 0.309 88 A C -0.399 177.230 177.584 0.074 0.000 1.285 88 A CA -0.410 51.597 52.037 -0.049 0.000 0.900 88 A CB 0.245 18.938 19.000 -0.511 0.000 1.157 88 A HN 0.760 nan 8.150 nan 0.000 0.536 89 E N 1.418 121.754 120.200 0.227 0.000 2.212 89 E HA 0.671 5.021 4.350 0.000 0.000 0.268 89 E C -1.381 175.450 176.600 0.385 0.000 0.902 89 E CA -0.451 56.013 56.400 0.107 0.000 0.779 89 E CB 2.073 31.747 29.700 -0.043 0.000 1.172 89 E HN 0.632 nan 8.360 nan 0.000 0.409 90 F N -1.592 118.458 119.950 0.166 0.000 2.628 90 F HA 0.614 5.141 4.527 0.000 0.000 0.309 90 F C -0.872 175.017 175.800 0.149 0.000 1.108 90 F CA -0.961 57.159 58.000 0.199 0.000 0.971 90 F CB 1.578 40.750 39.000 0.286 0.000 1.279 90 F HN 0.111 nan 8.300 nan 0.000 0.441 91 S N 3.297 119.191 115.700 0.323 0.000 2.605 91 S HA 0.753 5.224 4.470 0.000 0.000 0.308 91 S C -0.844 173.959 174.600 0.338 0.000 1.113 91 S CA -0.675 57.677 58.200 0.253 0.000 1.049 91 S CB 1.164 64.474 63.200 0.183 0.000 1.001 91 S HN 0.622 nan 8.310 nan 0.000 0.480 92 L N 2.749 124.155 121.223 0.305 0.000 2.334 92 L HA 0.573 4.913 4.340 0.000 0.000 0.275 92 L C 0.280 177.270 176.870 0.198 0.000 1.036 92 L CA -1.039 53.968 54.840 0.277 0.000 0.807 92 L CB 0.506 42.751 42.059 0.309 0.000 1.231 92 L HN 0.658 nan 8.230 nan 0.000 0.438 93 N N 1.638 120.438 118.700 0.166 0.000 2.714 93 N HA -0.163 4.577 4.740 0.000 0.000 0.253 93 N C -0.747 174.830 175.510 0.112 0.000 1.024 93 N CA 0.536 53.657 53.050 0.118 0.000 0.726 93 N CB -0.646 37.893 38.487 0.086 0.000 0.908 93 N HN 0.608 nan 8.380 nan 0.000 0.542 94 Q N 0.320 120.241 119.800 0.201 0.000 2.398 94 Q HA 0.188 4.529 4.340 0.000 0.000 0.251 94 Q C 0.175 176.380 176.000 0.341 0.000 0.999 94 Q CA -0.477 55.460 55.803 0.223 0.000 0.874 94 Q CB 0.143 29.113 28.738 0.386 0.000 1.215 94 Q HN 0.343 nan 8.270 nan 0.000 0.470 95 Y N 0.892 121.265 120.300 0.121 0.000 3.491 95 Y HA -0.314 4.237 4.550 0.000 0.000 0.215 95 Y C 1.297 177.249 175.900 0.088 0.000 1.219 95 Y CA 1.133 59.291 58.100 0.097 0.000 1.485 95 Y CB -1.902 36.619 38.460 0.103 0.000 1.450 95 Y HN 0.950 nan 8.280 nan 0.000 0.603 96 G N -1.527 107.374 108.800 0.168 0.000 2.179 96 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 96 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 96 G C 0.137 175.084 174.900 0.078 0.000 0.977 96 G CA 0.347 45.512 45.100 0.109 0.000 0.641 96 G HN 0.273 nan 8.290 nan 0.000 0.533 97 K N 0.197 120.654 120.400 0.096 0.000 2.443 97 K HA 0.620 4.940 4.320 0.000 0.000 0.251 97 K C -1.252 175.292 176.600 -0.094 0.000 0.972 97 K CA -0.847 55.410 56.287 -0.051 0.000 0.833 97 K CB 1.724 34.127 32.500 -0.161 0.000 1.317 97 K HN 0.062 nan 8.250 nan 0.000 0.441 98 D N 0.515 120.794 120.400 -0.202 0.000 2.228 98 D HA 0.397 5.037 4.640 0.000 0.000 0.247 98 D C -0.850 175.224 176.300 -0.377 0.000 0.995 98 D CA -0.045 53.913 54.000 -0.070 0.000 0.903 98 D CB 0.779 41.660 40.800 0.136 0.000 1.205 98 D HN 0.227 nan 8.370 nan 0.000 0.459 99 Y N 0.703 121.090 120.300 0.146 0.000 2.329 99 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 99 Y C 0.076 176.049 175.900 0.121 0.000 0.992 99 Y CA -0.974 57.196 58.100 0.116 0.000 1.151 99 Y CB 1.178 39.706 38.460 0.114 0.000 1.150 99 Y HN 0.210 nan 8.280 nan 0.000 0.450 100 I N 0.366 121.033 120.570 0.161 0.000 2.740 100 I HA 0.961 5.131 4.170 0.000 0.000 0.303 100 I C -1.341 174.893 176.117 0.197 0.000 1.044 100 I CA -0.788 60.584 61.300 0.119 0.000 1.064 100 I CB 2.590 40.332 38.000 -0.431 0.000 1.249 100 I HN 0.632 nan 8.210 nan 0.000 0.433 101 D N 3.518 124.127 120.400 0.349 0.000 2.671 101 D HA 0.559 5.199 4.640 0.000 0.000 0.273 101 D C -1.426 175.131 176.300 0.427 0.000 1.264 101 D CA -0.649 53.572 54.000 0.368 0.000 0.788 101 D CB 1.597 42.665 40.800 0.447 0.000 1.324 101 D HN 0.613 nan 8.370 nan 0.000 0.424 102 I N 0.449 121.246 120.570 0.378 0.000 2.474 102 I HA 0.554 4.724 4.170 0.000 0.000 0.294 102 I C -0.713 175.594 176.117 0.316 0.000 1.005 102 I CA -0.815 60.676 61.300 0.318 0.000 1.113 102 I CB 1.954 40.130 38.000 0.293 0.000 1.289 102 I HN 0.440 nan 8.210 nan 0.000 0.436 103 S N 3.783 119.608 115.700 0.207 0.000 2.521 103 S HA 0.446 4.916 4.470 0.000 0.000 0.295 103 S C -0.258 174.401 174.600 0.097 0.000 1.098 103 S CA -0.608 57.692 58.200 0.167 0.000 0.999 103 S CB 1.199 64.394 63.200 -0.009 0.000 1.034 103 S HN 0.708 nan 8.310 nan 0.000 0.483 104 N N 3.409 122.152 118.700 0.072 0.000 2.204 104 N HA 0.323 5.063 4.740 0.000 0.000 0.219 104 N C 1.083 176.451 175.510 -0.238 0.000 1.151 104 N CA 0.012 53.018 53.050 -0.073 0.000 0.867 104 N CB 0.200 38.626 38.487 -0.101 0.000 1.043 104 N HN 0.581 nan 8.380 nan 0.000 0.516 105 I N 0.620 121.125 120.570 -0.107 0.000 2.335 105 I HA -0.200 3.970 4.170 0.000 0.000 0.251 105 I C 1.237 177.270 176.117 -0.140 0.000 1.129 105 I CA 1.183 62.423 61.300 -0.099 0.000 1.402 105 I CB 0.111 38.067 38.000 -0.073 0.000 1.069 105 I HN 0.045 nan 8.210 nan 0.000 0.424 106 K N 1.380 121.684 120.400 -0.160 0.000 2.576 106 K HA 0.354 4.674 4.320 0.000 0.000 0.209 106 K C 0.344 176.868 176.600 -0.126 0.000 1.049 106 K CA 0.261 56.457 56.287 -0.152 0.000 1.140 106 K CB 0.299 32.682 32.500 -0.196 0.000 0.871 106 K HN 0.364 nan 8.250 nan 0.000 0.479 107 G N 1.306 110.002 108.800 -0.173 0.000 2.660 107 G HA2 -0.239 3.721 3.960 0.000 0.000 0.247 107 G HA3 -0.239 3.721 3.960 0.000 0.000 0.247 107 G C -1.276 173.693 174.900 0.116 0.000 1.328 107 G CA -0.773 44.288 45.100 -0.064 0.000 0.884 107 G HN 0.189 nan 8.290 nan 0.000 0.531 108 F N 1.154 121.188 119.950 0.140 0.000 2.581 108 F HA 0.646 5.173 4.527 0.000 0.000 0.311 108 F C 0.697 176.608 175.800 0.186 0.000 1.113 108 F CA -0.031 58.090 58.000 0.201 0.000 0.935 108 F CB 1.536 40.748 39.000 0.353 0.000 1.232 108 F HN 0.780 nan 8.300 nan 0.000 0.445 109 N N 2.441 120.965 118.700 -0.294 0.000 2.486 109 N HA 0.309 5.050 4.740 0.000 0.000 0.242 109 N C -1.429 173.925 175.510 -0.260 0.000 1.083 109 N CA -0.150 52.832 53.050 -0.113 0.000 0.844 109 N CB 1.241 39.716 38.487 -0.020 0.000 1.527 109 N HN 0.222 nan 8.380 nan 0.000 0.462 110 V N 2.315 121.911 119.914 -0.530 0.000 2.709 110 V HA 0.511 4.631 4.120 0.000 0.000 0.308 110 V C -2.484 173.408 176.094 -0.337 0.000 1.062 110 V CA -1.889 60.278 62.300 -0.222 0.000 0.901 110 V CB 2.165 33.987 31.823 -0.001 0.000 1.003 110 V HN 0.091 nan 8.190 nan 0.000 0.425 111 P HA 0.255 nan 4.420 nan 0.000 0.271 111 P C -0.824 176.630 177.300 0.257 0.000 1.218 111 P CA -0.126 63.164 63.100 0.317 0.000 0.780 111 P CB 1.047 32.982 31.700 0.392 0.000 0.901 112 M N 2.219 121.973 119.600 0.258 0.000 2.520 112 M HA 0.432 4.912 4.480 0.000 0.000 0.283 112 M C -2.059 174.342 176.300 0.169 0.000 1.237 112 M CA -0.747 54.673 55.300 0.200 0.000 0.885 112 M CB 2.783 35.508 32.600 0.208 0.000 1.727 112 M HN 0.216 nan 8.290 nan 0.000 0.468 113 N N 2.229 120.996 118.700 0.111 0.000 2.284 113 N HA 0.640 5.380 4.740 0.000 0.000 0.300 113 N C -2.273 173.350 175.510 0.190 0.000 1.047 113 N CA -0.421 52.711 53.050 0.136 0.000 0.821 113 N CB 1.630 40.171 38.487 0.090 0.000 1.337 113 N HN 0.564 nan 8.380 nan 0.000 0.482 114 F N 3.061 123.030 119.950 0.032 0.000 2.610 114 F HA 0.576 5.103 4.527 0.000 0.000 0.355 114 F C -1.252 174.571 175.800 0.039 0.000 1.140 114 F CA -0.772 57.243 58.000 0.026 0.000 1.037 114 F CB 0.507 39.543 39.000 0.060 0.000 1.287 114 F HN 0.370 nan 8.300 nan 0.000 0.457 115 S N 6.748 122.527 115.700 0.131 0.000 2.599 115 S HA 0.674 5.144 4.470 0.000 0.000 0.287 115 S C -2.899 171.695 174.600 -0.010 0.000 1.105 115 S CA -1.334 56.852 58.200 -0.024 0.000 0.899 115 S CB 2.932 66.131 63.200 -0.001 0.000 1.100 115 S HN 0.418 nan 8.310 nan 0.000 0.482 116 P HA 0.245 nan 4.420 nan 0.000 0.276 116 P C 0.178 177.334 177.300 -0.240 0.000 1.244 116 P CA -0.331 62.610 63.100 -0.266 0.000 0.801 116 P CB 0.690 32.195 31.700 -0.325 0.000 1.006 117 T N -3.404 110.958 114.554 -0.320 0.000 3.054 117 T HA 0.130 4.480 4.350 0.000 0.000 0.255 117 T C 0.775 175.348 174.700 -0.211 0.000 1.035 117 T CA 0.089 62.061 62.100 -0.215 0.000 0.941 117 T CB -0.669 68.085 68.868 -0.191 0.000 1.026 117 T HN 0.533 nan 8.240 nan 0.000 0.533 118 T N 0.012 114.402 114.554 -0.274 0.000 2.938 118 T HA 0.669 5.019 4.350 0.000 0.000 0.285 118 T C -0.124 174.465 174.700 -0.185 0.000 1.028 118 T CA -1.234 60.734 62.100 -0.221 0.000 1.005 118 T CB 1.744 70.459 68.868 -0.256 0.000 1.157 118 T HN 0.209 nan 8.240 nan 0.000 0.550 119 R N -0.544 119.872 120.500 -0.140 0.000 2.577 119 R HA 0.572 4.912 4.340 0.000 0.000 0.269 119 R C 1.243 177.476 176.300 -0.111 0.000 1.084 119 R CA 0.084 56.118 56.100 -0.110 0.000 1.163 119 R CB 0.263 30.513 30.300 -0.083 0.000 1.100 119 R HN 1.123 nan 8.270 nan 0.000 0.547 120 G N -0.814 107.933 108.800 -0.088 0.000 2.255 120 G HA2 -0.230 3.731 3.960 0.000 0.000 0.196 120 G HA3 -0.230 3.731 3.960 0.000 0.000 0.196 120 G C -0.099 174.756 174.900 -0.074 0.000 0.998 120 G CA -0.245 44.808 45.100 -0.079 0.000 0.656 120 G HN 0.908 nan 8.290 nan 0.000 0.490 121 c N -1.095 117.457 118.600 -0.080 0.000 3.259 121 c HA 0.931 5.501 4.570 0.000 0.000 0.344 121 c C -0.250 173.802 174.090 -0.064 0.000 1.401 121 c CA -0.559 55.731 56.329 -0.066 0.000 1.219 121 c CB 1.052 43.521 42.510 -0.067 0.000 1.521 121 c HN 1.216 nan 8.230 nan 0.000 0.455 122 R N 1.413 121.883 120.500 -0.050 0.000 2.797 122 R HA 0.900 5.240 4.340 0.000 0.000 0.251 122 R C 0.175 176.444 176.300 -0.051 0.000 1.107 122 R CA 0.215 56.288 56.100 -0.044 0.000 1.084 122 R CB -0.050 30.233 30.300 -0.027 0.000 1.205 122 R HN 1.510 nan 8.270 nan 0.000 0.515 123 G N -0.689 108.087 108.800 -0.040 0.000 2.552 123 G HA2 0.584 4.544 3.960 0.000 0.000 0.318 123 G HA3 0.584 4.544 3.960 0.000 0.000 0.318 123 G C -0.856 174.042 174.900 -0.004 0.000 1.240 123 G CA -0.450 44.623 45.100 -0.045 0.000 1.002 123 G HN 0.697 nan 8.290 nan 0.000 0.493 124 V N -2.549 117.384 119.914 0.031 0.000 2.914 124 V HA 0.930 5.051 4.120 0.000 0.000 0.314 124 V C -0.453 175.720 176.094 0.133 0.000 1.084 124 V CA -1.257 61.094 62.300 0.085 0.000 0.963 124 V CB 1.865 33.760 31.823 0.120 0.000 1.025 124 V HN 1.008 nan 8.190 nan 0.000 0.432 125 R N 1.442 122.019 120.500 0.129 0.000 2.643 125 R HA 0.730 5.070 4.340 0.000 0.000 0.269 125 R C -2.009 174.385 176.300 0.157 0.000 1.037 125 R CA -0.347 55.841 56.100 0.147 0.000 0.894 125 R CB 2.035 32.402 30.300 0.112 0.000 1.238 125 R HN 1.081 nan 8.270 nan 0.000 0.459 126 c N 3.868 122.591 118.600 0.206 0.000 2.949 126 c HA 0.711 5.281 4.570 0.000 0.000 0.306 126 c C -0.090 174.189 174.090 0.314 0.000 1.045 126 c CA 0.045 56.518 56.329 0.240 0.000 1.414 126 c CB 0.201 42.899 42.510 0.313 0.000 1.854 126 c HN 0.833 nan 8.230 nan 0.000 0.487 127 A N 3.395 126.346 122.820 0.219 0.000 2.631 127 A HA 0.735 5.055 4.320 0.000 0.000 0.294 127 A C 0.839 178.519 177.584 0.161 0.000 1.156 127 A CA 0.484 52.662 52.037 0.236 0.000 0.963 127 A CB -0.178 18.927 19.000 0.175 0.000 1.202 127 A HN 1.336 nan 8.150 nan 0.000 0.523 128 A N -0.123 122.740 122.820 0.072 0.000 2.332 128 A HA 0.453 4.773 4.320 0.000 0.000 0.258 128 A C 0.104 177.649 177.584 -0.064 0.000 1.087 128 A CA -0.148 51.873 52.037 -0.026 0.000 0.802 128 A CB 0.126 19.059 19.000 -0.112 0.000 1.042 128 A HN 0.256 nan 8.150 nan 0.000 0.489 129 D N 1.718 122.097 120.400 -0.034 0.000 2.671 129 D HA 0.176 4.816 4.640 0.000 0.000 0.228 129 D C 0.890 177.141 176.300 -0.082 0.000 1.102 129 D CA 0.113 54.113 54.000 -0.000 0.000 1.044 129 D CB -0.684 40.142 40.800 0.044 0.000 1.113 129 D HN 0.426 nan 8.370 nan 0.000 0.480 130 I N 0.643 121.032 120.570 -0.302 0.000 2.315 130 I HA -0.231 3.939 4.170 0.000 0.000 0.248 130 I C 2.086 178.202 176.117 -0.001 0.000 1.117 130 I CA 0.402 61.495 61.300 -0.345 0.000 1.404 130 I CB 0.084 37.537 38.000 -0.912 0.000 1.071 130 I HN 0.215 nan 8.210 nan 0.000 0.419 131 V N 1.019 120.986 119.914 0.089 0.000 2.358 131 V HA -0.193 3.927 4.120 0.000 0.000 0.246 131 V C 2.584 178.747 176.094 0.114 0.000 1.047 131 V CA 2.174 64.585 62.300 0.184 0.000 1.035 131 V CB -1.314 30.660 31.823 0.252 0.000 0.658 131 V HN 0.558 nan 8.190 nan 0.000 0.452 132 G N -1.258 107.599 108.800 0.097 0.000 2.443 132 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 132 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 132 G C 1.386 176.322 174.900 0.059 0.000 1.131 132 G CA 0.412 45.553 45.100 0.070 0.000 0.775 132 G HN 0.572 nan 8.290 nan 0.000 0.547 133 Q N -0.925 118.929 119.800 0.090 0.000 2.247 133 Q HA 0.181 4.522 4.340 0.000 0.000 0.204 133 Q C 0.481 176.523 176.000 0.069 0.000 0.872 133 Q CA -0.622 55.249 55.803 0.114 0.000 0.951 133 Q CB 0.683 29.530 28.738 0.182 0.000 1.099 133 Q HN 0.324 nan 8.270 nan 0.000 0.501 134 c N 3.194 121.816 118.600 0.037 0.000 2.596 134 c HA 0.111 4.681 4.570 0.000 0.000 0.414 134 c C -1.952 171.935 174.090 -0.338 0.000 1.396 134 c CA -1.333 54.881 56.329 -0.192 0.000 1.698 134 c CB -0.014 42.482 42.510 -0.023 0.000 2.572 134 c HN 0.220 nan 8.230 nan 0.000 0.604 135 P HA 0.127 nan 4.420 nan 0.000 0.267 135 P C 0.341 177.543 177.300 -0.164 0.000 1.200 135 P CA 0.581 63.483 63.100 -0.330 0.000 0.772 135 P CB 0.525 32.055 31.700 -0.283 0.000 0.855 136 A N 4.416 127.183 122.820 -0.088 0.000 1.884 136 A HA -0.282 4.038 4.320 0.000 0.000 0.219 136 A C 1.783 179.330 177.584 -0.062 0.000 1.197 136 A CA 1.829 53.833 52.037 -0.055 0.000 0.637 136 A CB -1.081 17.904 19.000 -0.024 0.000 0.827 136 A HN 0.556 nan 8.150 nan 0.000 0.450 137 K N -0.697 119.681 120.400 -0.037 0.000 2.362 137 K HA 0.057 4.377 4.320 0.000 0.000 0.200 137 K C 1.417 177.877 176.600 -0.233 0.000 1.046 137 K CA 0.878 57.114 56.287 -0.084 0.000 0.952 137 K CB -0.221 32.316 32.500 0.062 0.000 0.753 137 K HN 0.516 nan 8.250 nan 0.000 0.466 138 L N 0.575 121.665 121.223 -0.222 0.000 2.554 138 L HA 0.051 4.391 4.340 0.000 0.000 0.225 138 L C 0.219 177.019 176.870 -0.117 0.000 1.104 138 L CA 0.030 54.734 54.840 -0.227 0.000 0.866 138 L CB 0.027 41.964 42.059 -0.202 0.000 1.047 138 L HN -0.011 nan 8.230 nan 0.000 0.468 139 K N 1.882 122.224 120.400 -0.097 0.000 2.484 139 K HA 0.224 4.544 4.320 0.000 0.000 0.280 139 K C 0.165 176.735 176.600 -0.050 0.000 1.013 139 K CA -0.222 56.036 56.287 -0.049 0.000 1.029 139 K CB 0.775 33.248 32.500 -0.045 0.000 0.902 139 K HN 0.042 nan 8.250 nan 0.000 0.481 140 A N 5.404 128.213 122.820 -0.019 0.000 2.274 140 A HA 0.301 4.621 4.320 0.000 0.000 0.309 140 A C -1.752 175.817 177.584 -0.025 0.000 1.226 140 A CA -1.602 50.419 52.037 -0.026 0.000 0.853 140 A CB 0.598 19.596 19.000 -0.004 0.000 1.146 140 A HN 0.501 nan 8.150 nan 0.000 0.518 141 P HA -0.141 nan 4.420 nan 0.000 0.216 141 P C 1.543 178.824 177.300 -0.031 0.000 1.153 141 P CA 1.931 65.011 63.100 -0.034 0.000 0.858 141 P CB 0.266 31.943 31.700 -0.040 0.000 0.789 142 G N -1.893 106.888 108.800 -0.031 0.000 2.848 142 G HA2 0.361 4.321 3.960 0.000 0.000 0.208 142 G HA3 0.361 4.321 3.960 0.000 0.000 0.208 142 G C 0.548 175.432 174.900 -0.027 0.000 1.152 142 G CA 0.463 45.542 45.100 -0.034 0.000 0.789 142 G HN 0.624 nan 8.290 nan 0.000 0.531 143 G N -2.265 106.526 108.800 -0.015 0.000 2.484 143 G HA2 0.538 4.498 3.960 0.000 0.000 0.685 143 G HA3 0.538 4.498 3.960 0.000 0.000 0.685 143 G C 0.209 175.126 174.900 0.029 0.000 1.294 143 G CA -0.012 45.086 45.100 -0.003 0.000 0.879 143 G HN 2.081 nan 8.290 nan 0.000 0.646 144 G N -1.662 107.178 108.800 0.067 0.000 2.757 144 G HA2 0.286 4.246 3.960 0.000 0.000 0.638 144 G HA3 0.286 4.246 3.960 0.000 0.000 0.638 144 G C 0.197 175.197 174.900 0.166 0.000 1.344 144 G CA 0.483 45.667 45.100 0.139 0.000 0.855 144 G HN 2.451 nan 8.290 nan 0.000 0.537 145 c N 1.962 120.726 118.600 0.273 0.000 2.321 145 c HA 0.624 5.194 4.570 0.000 0.000 0.323 145 c C 0.448 174.730 174.090 0.319 0.000 1.191 145 c CA -1.295 55.207 56.329 0.287 0.000 1.455 145 c CB -0.843 41.906 42.510 0.398 0.000 2.083 145 c HN 0.710 nan 8.230 nan 0.000 0.442 146 N N 3.505 122.300 118.700 0.158 0.000 2.415 146 N HA 0.147 4.887 4.740 0.000 0.000 0.248 146 N C -0.133 175.462 175.510 0.141 0.000 1.271 146 N CA 0.384 53.483 53.050 0.082 0.000 0.913 146 N CB 0.838 39.297 38.487 -0.048 0.000 1.129 146 N HN 0.770 nan 8.380 nan 0.000 0.444 147 D N -0.810 119.603 120.400 0.021 0.000 2.348 147 D HA 0.194 4.834 4.640 0.000 0.000 0.249 147 D C 0.650 176.925 176.300 -0.041 0.000 1.110 147 D CA -0.564 53.433 54.000 -0.004 0.000 0.967 147 D CB 0.950 41.690 40.800 -0.100 0.000 1.139 147 D HN 0.396 nan 8.370 nan 0.000 0.466 148 A N 1.053 123.864 122.820 -0.015 0.000 1.908 148 A HA -0.213 4.108 4.320 0.000 0.000 0.218 148 A C 2.382 179.955 177.584 -0.018 0.000 1.181 148 A CA 1.809 53.741 52.037 -0.176 0.000 0.627 148 A CB -1.174 17.679 19.000 -0.244 0.000 0.818 148 A HN 0.794 nan 8.150 nan 0.000 0.445 149 c N -1.074 117.594 118.600 0.113 0.000 2.432 149 c HA -0.104 4.466 4.570 0.000 0.000 0.277 149 c C 2.912 177.034 174.090 0.055 0.000 1.249 149 c CA 2.058 58.484 56.329 0.162 0.000 1.725 149 c CB -1.576 41.016 42.510 0.137 0.000 2.028 149 c HN 0.603 nan 8.230 nan 0.000 0.477 150 T N 0.518 115.060 114.554 -0.021 0.000 2.759 150 T HA -0.144 4.206 4.350 0.000 0.000 0.269 150 T C 1.749 176.371 174.700 -0.129 0.000 1.042 150 T CA 1.981 64.043 62.100 -0.063 0.000 1.140 150 T CB -0.261 68.562 68.868 -0.075 0.000 0.864 150 T HN 0.488 nan 8.240 nan 0.000 0.455 151 V N 0.258 120.021 119.914 -0.253 0.000 2.255 151 V HA -0.025 4.095 4.120 0.000 0.000 0.243 151 V C 1.962 177.746 176.094 -0.516 0.000 1.038 151 V CA 1.608 63.606 62.300 -0.504 0.000 1.008 151 V CB -0.577 30.692 31.823 -0.922 0.000 0.645 151 V HN 0.413 nan 8.190 nan 0.000 0.449 152 F N -0.774 119.145 119.950 -0.053 0.000 2.619 152 F HA 0.218 4.745 4.527 0.000 0.000 0.293 152 F C 1.414 177.271 175.800 0.095 0.000 1.119 152 F CA -0.092 57.939 58.000 0.052 0.000 1.445 152 F CB -0.539 38.560 39.000 0.165 0.000 1.119 152 F HN 0.112 nan 8.300 nan 0.000 0.573 153 Q N 1.176 121.118 119.800 0.238 0.000 2.453 153 Q HA -0.186 4.154 4.340 0.000 0.000 0.294 153 Q C -0.099 176.011 176.000 0.183 0.000 1.295 153 Q CA 0.759 56.662 55.803 0.167 0.000 0.853 153 Q CB -2.221 26.571 28.738 0.091 0.000 1.193 153 Q HN 0.505 nan 8.270 nan 0.000 0.461 154 T N -4.601 110.106 114.554 0.254 0.000 2.932 154 T HA 0.512 4.862 4.350 0.000 0.000 0.289 154 T C 1.280 176.028 174.700 0.080 0.000 1.039 154 T CA -0.292 61.895 62.100 0.145 0.000 1.024 154 T CB 1.811 70.748 68.868 0.115 0.000 1.090 154 T HN 0.196 nan 8.240 nan 0.000 0.496 155 S N 0.046 115.756 115.700 0.015 0.000 2.419 155 S HA -0.198 4.272 4.470 0.000 0.000 0.235 155 S C 1.657 176.224 174.600 -0.054 0.000 1.019 155 S CA 1.265 59.463 58.200 -0.003 0.000 0.982 155 S CB -0.769 62.423 63.200 -0.013 0.000 0.789 155 S HN 0.853 nan 8.310 nan 0.000 0.490 156 E N 0.086 120.178 120.200 -0.180 0.000 2.110 156 E HA -0.175 4.175 4.350 0.000 0.000 0.193 156 E C 1.219 177.616 176.600 -0.338 0.000 0.988 156 E CA 1.404 57.586 56.400 -0.363 0.000 0.804 156 E CB -0.102 29.185 29.700 -0.687 0.000 0.745 156 E HN 0.815 nan 8.360 nan 0.000 0.458 157 Y N -1.605 118.743 120.300 0.080 0.000 2.524 157 Y HA 0.114 4.664 4.550 0.000 0.000 0.270 157 Y C 2.154 178.123 175.900 0.116 0.000 1.094 157 Y CA -0.090 58.081 58.100 0.119 0.000 1.276 157 Y CB 0.028 38.601 38.460 0.188 0.000 1.130 157 Y HN 0.134 nan 8.280 nan 0.000 0.536 158 c N -1.432 117.301 118.600 0.220 0.000 2.618 158 c HA 0.183 4.753 4.570 0.000 0.000 0.264 158 c C 0.885 175.043 174.090 0.114 0.000 1.334 158 c CA -0.562 55.858 56.329 0.153 0.000 1.731 158 c CB -1.648 40.933 42.510 0.119 0.000 1.852 158 c HN 0.658 nan 8.230 nan 0.000 0.566 159 c N 2.277 120.941 118.600 0.108 0.000 3.690 159 c HA -0.130 4.440 4.570 0.000 0.000 0.295 159 c C 1.517 175.645 174.090 0.062 0.000 1.283 159 c CA 1.251 57.637 56.329 0.095 0.000 2.212 159 c CB -2.885 39.711 42.510 0.143 0.000 1.407 159 c HN 0.819 nan 8.230 nan 0.000 0.595 160 T N -3.120 111.460 114.554 0.044 0.000 3.085 160 T HA 0.367 4.718 4.350 0.000 0.000 0.264 160 T C 0.449 175.162 174.700 0.022 0.000 1.019 160 T CA 0.738 62.857 62.100 0.031 0.000 0.910 160 T CB 0.444 69.330 68.868 0.030 0.000 1.059 160 T HN 0.940 nan 8.240 nan 0.000 0.542 161 T N -2.857 111.709 114.554 0.020 0.000 2.831 161 T HA 0.648 4.998 4.350 0.000 0.000 0.287 161 T C 1.237 175.948 174.700 0.017 0.000 1.070 161 T CA -0.201 61.907 62.100 0.013 0.000 1.010 161 T CB 1.201 70.070 68.868 0.002 0.000 1.264 161 T HN -0.032 nan 8.240 nan 0.000 0.532 162 G N -0.359 108.449 108.800 0.013 0.000 3.061 162 G HA2 0.204 4.164 3.960 0.000 0.000 0.208 162 G HA3 0.204 4.164 3.960 0.000 0.000 0.208 162 G C 0.244 175.154 174.900 0.017 0.000 1.175 162 G CA -0.215 44.895 45.100 0.016 0.000 0.812 162 G HN 0.628 nan 8.290 nan 0.000 0.523 163 K N 0.552 120.960 120.400 0.012 0.000 2.827 163 K HA 0.335 4.655 4.320 0.000 0.000 0.186 163 K C -1.141 175.461 176.600 0.005 0.000 1.093 163 K CA -0.580 55.711 56.287 0.007 0.000 0.993 163 K CB 1.089 33.584 32.500 -0.009 0.000 1.199 163 K HN 0.156 nan 8.250 nan 0.000 0.598 164 c N -0.410 118.212 118.600 0.036 0.000 2.431 164 c HA 0.924 5.494 4.570 0.000 0.000 0.321 164 c C 0.352 174.494 174.090 0.087 0.000 1.202 164 c CA -0.198 56.159 56.329 0.046 0.000 1.398 164 c CB 0.450 43.013 42.510 0.089 0.000 2.047 164 c HN 0.831 nan 8.230 nan 0.000 0.465 165 G N 3.960 112.743 108.800 -0.027 0.000 2.975 165 G HA2 0.876 4.836 3.960 0.000 0.000 0.291 165 G HA3 0.876 4.836 3.960 0.000 0.000 0.291 165 G C -3.168 171.408 174.900 -0.541 0.000 1.334 165 G CA -0.983 44.056 45.100 -0.101 0.000 0.843 165 G HN 0.702 nan 8.290 nan 0.000 0.548 166 P HA 0.254 nan 4.420 nan 0.000 0.269 166 P C -0.132 177.023 177.300 -0.241 0.000 1.209 166 P CA 0.324 63.081 63.100 -0.573 0.000 0.776 166 P CB 1.193 32.767 31.700 -0.210 0.000 0.876 167 T N -2.338 112.147 114.554 -0.115 0.000 2.858 167 T HA 0.276 4.626 4.350 0.000 0.000 0.285 167 T C 1.315 176.040 174.700 0.043 0.000 1.052 167 T CA -0.636 61.481 62.100 0.029 0.000 1.009 167 T CB 1.282 70.305 68.868 0.257 0.000 1.241 167 T HN 0.478 nan 8.240 nan 0.000 0.542 168 E N -0.090 120.092 120.200 -0.030 0.000 2.110 168 E HA -0.209 4.141 4.350 0.000 0.000 0.193 168 E C 1.245 177.802 176.600 -0.070 0.000 0.988 168 E CA 1.294 57.614 56.400 -0.133 0.000 0.804 168 E CB -0.608 28.896 29.700 -0.328 0.000 0.745 168 E HN 0.700 nan 8.360 nan 0.000 0.458 169 Y N 2.041 122.432 120.300 0.152 0.000 2.286 169 Y HA -0.099 4.452 4.550 0.000 0.000 0.293 169 Y C 3.023 179.159 175.900 0.393 0.000 1.124 169 Y CA 1.137 59.360 58.100 0.205 0.000 1.178 169 Y CB -0.397 38.142 38.460 0.130 0.000 1.010 169 Y HN 0.241 nan 8.280 nan 0.000 0.536 170 S N 0.396 116.372 115.700 0.461 0.000 2.368 170 S HA -0.166 4.305 4.470 0.000 0.000 0.224 170 S C 1.956 176.777 174.600 0.369 0.000 1.029 170 S CA 0.860 59.326 58.200 0.443 0.000 0.988 170 S CB -0.436 62.910 63.200 0.243 0.000 0.838 170 S HN 0.402 nan 8.310 nan 0.000 0.462 171 R N -0.085 120.556 120.500 0.235 0.000 2.152 171 R HA 0.011 4.351 4.340 0.000 0.000 0.232 171 R C 2.085 178.480 176.300 0.157 0.000 1.117 171 R CA 1.390 57.586 56.100 0.160 0.000 0.981 171 R CB -0.589 29.765 30.300 0.091 0.000 0.870 171 R HN 0.582 nan 8.270 nan 0.000 0.451 172 F N 0.871 120.855 119.950 0.056 0.000 2.102 172 F HA -0.174 4.353 4.527 0.000 0.000 0.298 172 F C 1.622 177.359 175.800 -0.104 0.000 1.105 172 F CA 1.332 59.289 58.000 -0.071 0.000 1.239 172 F CB -0.398 38.504 39.000 -0.163 0.000 0.991 172 F HN -0.184 nan 8.300 nan 0.000 0.474 173 F N 0.720 120.551 119.950 -0.198 0.000 2.146 173 F HA -0.075 4.452 4.527 0.000 0.000 0.298 173 F C 2.418 178.109 175.800 -0.181 0.000 1.096 173 F CA 1.671 59.495 58.000 -0.295 0.000 1.275 173 F CB -0.851 38.157 39.000 0.014 0.000 1.008 173 F HN -0.088 nan 8.300 nan 0.000 0.480 174 K N 0.377 120.859 120.400 0.137 0.000 2.097 174 K HA -0.125 4.195 4.320 0.000 0.000 0.205 174 K C 2.082 178.682 176.600 -0.001 0.000 1.050 174 K CA 1.053 57.389 56.287 0.082 0.000 0.938 174 K CB -0.099 32.474 32.500 0.121 0.000 0.718 174 K HN -0.154 nan 8.250 nan 0.000 0.442 175 R N 0.008 120.481 120.500 -0.045 0.000 2.081 175 R HA 0.046 4.386 4.340 0.000 0.000 0.235 175 R C 2.098 178.334 176.300 -0.107 0.000 1.131 175 R CA 1.315 57.377 56.100 -0.064 0.000 0.960 175 R CB -0.520 29.745 30.300 -0.059 0.000 0.856 175 R HN 0.208 nan 8.270 nan 0.000 0.436 176 L N -1.741 119.354 121.223 -0.213 0.000 2.179 176 L HA -0.002 4.338 4.340 0.000 0.000 0.208 176 L C 0.243 177.040 176.870 -0.122 0.000 1.096 176 L CA 0.433 55.142 54.840 -0.218 0.000 0.779 176 L CB 0.240 42.048 42.059 -0.418 0.000 0.922 176 L HN 0.098 nan 8.230 nan 0.000 0.443 177 c N 0.437 118.990 118.600 -0.079 0.000 3.164 177 c HA 0.257 4.827 4.570 0.000 0.000 0.250 177 c C -1.046 173.058 174.090 0.023 0.000 1.151 177 c CA -0.967 55.363 56.329 0.002 0.000 1.449 177 c CB 0.784 43.328 42.510 0.056 0.000 1.825 177 c HN 0.174 nan 8.230 nan 0.000 0.478 178 P HA -0.079 nan 4.420 nan 0.000 0.222 178 P C 0.456 177.748 177.300 -0.012 0.000 1.147 178 P CA 1.483 64.583 63.100 0.000 0.000 0.790 178 P CB 0.348 32.046 31.700 -0.004 0.000 0.780 179 D N -0.145 120.261 120.400 0.009 0.000 2.336 179 D HA 0.297 4.937 4.640 0.000 0.000 0.228 179 D C 0.590 176.905 176.300 0.024 0.000 1.120 179 D CA 0.184 54.187 54.000 0.004 0.000 0.839 179 D CB 0.415 41.235 40.800 0.033 0.000 0.932 179 D HN 0.171 nan 8.370 nan 0.000 0.509 180 A N 0.012 122.850 122.820 0.030 0.000 2.435 180 A HA 0.561 4.881 4.320 0.000 0.000 0.304 180 A C -0.733 176.883 177.584 0.053 0.000 1.064 180 A CA -0.671 51.429 52.037 0.105 0.000 0.727 180 A CB 1.040 20.150 19.000 0.183 0.000 1.284 180 A HN -0.065 nan 8.150 nan 0.000 0.415 181 F N 1.588 121.564 119.950 0.043 0.000 2.538 181 F HA 0.182 4.710 4.527 0.000 0.000 0.371 181 F C 1.870 177.686 175.800 0.026 0.000 1.087 181 F CA 1.261 59.264 58.000 0.005 0.000 1.250 181 F CB 1.091 40.067 39.000 -0.039 0.000 1.110 181 F HN 0.660 nan 8.300 nan 0.000 0.570 182 S N 2.790 118.620 115.700 0.216 0.000 2.483 182 S HA 0.152 4.622 4.470 0.000 0.000 0.221 182 S C -0.323 174.481 174.600 0.340 0.000 1.030 182 S CA 0.206 58.564 58.200 0.263 0.000 0.925 182 S CB -0.172 63.239 63.200 0.352 0.000 0.795 182 S HN 0.626 nan 8.310 nan 0.000 0.511 183 Y N -2.468 117.924 120.300 0.153 0.000 2.670 183 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 183 Y C 0.735 176.720 175.900 0.143 0.000 1.185 183 Y CA -1.562 56.617 58.100 0.131 0.000 1.053 183 Y CB 0.561 39.109 38.460 0.146 0.000 1.298 183 Y HN -0.239 nan 8.280 nan 0.000 0.459 184 V N 1.141 121.109 119.914 0.090 0.000 2.250 184 V HA -0.323 3.797 4.120 0.000 0.000 0.253 184 V C 1.621 177.616 176.094 -0.166 0.000 1.065 184 V CA 2.716 65.001 62.300 -0.026 0.000 1.039 184 V CB -0.715 31.149 31.823 0.068 0.000 0.647 184 V HN 0.770 nan 8.190 nan 0.000 0.446 185 L N 0.047 121.071 121.223 -0.332 0.000 2.848 185 L HA 0.277 4.617 4.340 0.000 0.000 0.240 185 L C 0.383 176.881 176.870 -0.620 0.000 1.232 185 L CA -0.369 54.294 54.840 -0.295 0.000 1.031 185 L CB -0.222 41.855 42.059 0.029 0.000 1.338 185 L HN 0.267 nan 8.230 nan 0.000 0.509 186 D N 1.810 121.592 120.400 -1.030 0.000 2.400 186 D HA -0.049 4.591 4.640 0.000 0.000 0.238 186 D C 0.352 176.509 176.300 -0.239 0.000 1.157 186 D CA 0.068 53.651 54.000 -0.695 0.000 0.889 186 D CB 0.843 41.374 40.800 -0.448 0.000 1.199 186 D HN -0.047 nan 8.370 nan 0.000 0.436 187 K N 3.573 123.882 120.400 -0.151 0.000 2.453 187 K HA 0.082 4.403 4.320 0.000 0.000 0.280 187 K C -2.036 174.408 176.600 -0.260 0.000 1.045 187 K CA -1.083 55.131 56.287 -0.121 0.000 1.059 187 K CB 0.370 32.827 32.500 -0.070 0.000 0.901 187 K HN 0.306 nan 8.250 nan 0.000 0.475 188 P HA -0.063 nan 4.420 nan 0.000 0.262 188 P C -0.327 176.800 177.300 -0.288 0.000 1.182 188 P CA 0.203 63.178 63.100 -0.209 0.000 0.761 188 P CB 0.674 32.432 31.700 0.097 0.000 0.795 189 T N -1.710 112.544 114.554 -0.500 0.000 3.228 189 T HA 0.122 4.472 4.350 0.000 0.000 0.278 189 T C 0.454 175.158 174.700 0.007 0.000 1.014 189 T CA -0.349 61.608 62.100 -0.237 0.000 0.904 189 T CB -0.717 67.966 68.868 -0.308 0.000 1.110 189 T HN 0.226 nan 8.240 nan 0.000 0.541 190 T N 2.558 117.206 114.554 0.157 0.000 2.930 190 T HA 0.410 4.760 4.350 0.000 0.000 0.306 190 T C 0.149 174.957 174.700 0.181 0.000 1.045 190 T CA -0.259 62.000 62.100 0.265 0.000 1.134 190 T CB 1.157 70.225 68.868 0.334 0.000 0.961 190 T HN 0.171 nan 8.240 nan 0.000 0.545 191 V N 3.442 123.447 119.914 0.151 0.000 2.483 191 V HA 0.335 4.455 4.120 0.000 0.000 0.295 191 V C 0.535 176.661 176.094 0.052 0.000 1.035 191 V CA -0.782 61.563 62.300 0.076 0.000 0.896 191 V CB 1.838 33.667 31.823 0.010 0.000 0.986 191 V HN 0.962 nan 8.190 nan 0.000 0.447 192 T N 4.077 118.631 114.554 -0.001 0.000 2.743 192 T HA 0.414 4.764 4.350 0.000 0.000 0.293 192 T C -0.231 174.372 174.700 -0.162 0.000 0.945 192 T CA -0.140 61.852 62.100 -0.180 0.000 1.030 192 T CB 0.458 69.264 68.868 -0.103 0.000 0.912 192 T HN 0.745 nan 8.240 nan 0.000 0.483 193 c N 4.888 123.364 118.600 -0.207 0.000 2.719 193 c HA 0.601 5.171 4.570 0.000 0.000 0.327 193 c C -2.275 171.742 174.090 -0.121 0.000 1.238 193 c CA -1.882 54.380 56.329 -0.112 0.000 1.727 193 c CB 1.566 44.069 42.510 -0.011 0.000 2.256 193 c HN 0.590 nan 8.230 nan 0.000 0.489 194 P HA 0.162 nan 4.420 nan 0.000 0.266 194 P C 0.040 177.307 177.300 -0.056 0.000 1.195 194 P CA 0.626 63.680 63.100 -0.077 0.000 0.768 194 P CB 0.308 31.959 31.700 -0.082 0.000 0.838 195 G N 1.472 110.254 108.800 -0.029 0.000 2.414 195 G HA2 0.183 4.143 3.960 0.000 0.000 0.236 195 G HA3 0.183 4.143 3.960 0.000 0.000 0.236 195 G C 0.114 175.015 174.900 0.002 0.000 1.293 195 G CA -0.044 45.061 45.100 0.008 0.000 0.869 195 G HN 0.560 nan 8.290 nan 0.000 0.556 196 S N -0.266 115.456 115.700 0.038 0.000 3.698 196 S HA -0.186 4.284 4.470 0.000 0.000 0.338 196 S C 0.971 175.535 174.600 -0.060 0.000 1.089 196 S CA 0.759 58.972 58.200 0.022 0.000 0.991 196 S CB -1.652 61.553 63.200 0.009 0.000 0.909 196 S HN 0.886 nan 8.310 nan 0.000 0.485 197 S N 1.763 117.391 115.700 -0.120 0.000 2.624 197 S HA 0.476 4.946 4.470 0.000 0.000 0.263 197 S C 0.552 174.794 174.600 -0.597 0.000 1.287 197 S CA -0.680 57.291 58.200 -0.383 0.000 0.990 197 S CB 0.449 63.320 63.200 -0.550 0.000 0.950 197 S HN 0.493 nan 8.310 nan 0.000 0.561 198 N N -0.108 118.132 118.700 -0.767 0.000 2.384 198 N HA 0.584 5.324 4.740 0.000 0.000 0.301 198 N C -1.440 173.404 175.510 -1.110 0.000 1.133 198 N CA -0.277 52.342 53.050 -0.718 0.000 0.853 198 N CB 1.088 39.350 38.487 -0.376 0.000 1.241 198 N HN 0.497 nan 8.380 nan 0.000 0.502 199 Y N -0.549 119.362 120.300 -0.647 0.000 2.669 199 Y HA 0.542 5.092 4.550 0.000 0.000 0.335 199 Y C 0.062 175.759 175.900 -0.339 0.000 1.116 199 Y CA -1.043 56.725 58.100 -0.552 0.000 1.081 199 Y CB 1.897 39.897 38.460 -0.766 0.000 1.297 199 Y HN 0.247 nan 8.280 nan 0.000 0.484 200 R N 0.796 121.329 120.500 0.055 0.000 2.564 200 R HA 0.753 5.093 4.340 0.000 0.000 0.284 200 R C -2.490 173.882 176.300 0.120 0.000 1.031 200 R CA -0.590 55.533 56.100 0.038 0.000 0.904 200 R CB 1.757 32.051 30.300 -0.011 0.000 1.199 200 R HN 0.567 nan 8.270 nan 0.000 0.443 201 V N 3.593 123.503 119.914 -0.006 0.000 2.384 201 V HA 0.411 4.531 4.120 0.000 0.000 0.287 201 V C -0.383 175.518 176.094 -0.322 0.000 1.020 201 V CA -0.427 61.779 62.300 -0.157 0.000 0.850 201 V CB 1.867 33.485 31.823 -0.341 0.000 0.987 201 V HN 0.802 nan 8.190 nan 0.000 0.436 202 T N 5.841 120.235 114.554 -0.266 0.000 2.786 202 T HA 0.601 4.951 4.350 0.000 0.000 0.283 202 T C -0.566 173.981 174.700 -0.254 0.000 0.992 202 T CA -0.185 61.771 62.100 -0.240 0.000 0.954 202 T CB 0.588 69.418 68.868 -0.063 0.000 0.934 202 T HN 0.244 nan 8.240 nan 0.000 0.440 203 F N 1.072 121.044 119.950 0.037 0.000 2.396 203 F HA 0.346 4.873 4.527 0.000 0.000 0.343 203 F C 1.208 177.010 175.800 0.003 0.000 1.104 203 F CA -1.332 56.683 58.000 0.025 0.000 1.161 203 F CB 0.166 39.170 39.000 0.006 0.000 1.146 203 F HN 0.680 nan 8.300 nan 0.000 0.522 204 c N 3.337 122.065 118.600 0.213 0.000 3.896 204 c HA -0.123 4.447 4.570 0.000 0.000 0.300 204 c C -2.025 172.120 174.090 0.091 0.000 1.322 204 c CA -1.520 54.886 56.329 0.128 0.000 2.130 204 c CB -2.885 39.649 42.510 0.039 0.000 1.363 204 c HN 0.494 nan 8.230 nan 0.000 0.642 205 P HA 0.098 nan 4.420 nan 0.000 0.265 205 P C 0.413 177.750 177.300 0.061 0.000 1.187 205 P CA 0.967 64.108 63.100 0.067 0.000 0.766 205 P CB 0.353 32.099 31.700 0.077 0.000 0.820 206 T N 2.766 117.345 114.554 0.043 0.000 2.709 206 T HA 0.212 4.562 4.350 0.000 0.000 0.269 206 T C 0.755 175.482 174.700 0.046 0.000 1.008 206 T CA 1.698 63.821 62.100 0.038 0.000 1.194 206 T CB -0.916 67.968 68.868 0.027 0.000 0.986 206 T HN 0.831 nan 8.240 nan 0.000 0.508 207 A N 0.000 122.850 122.820 0.050 0.000 2.254 207 A HA 0.000 4.320 4.320 0.000 0.000 0.244 207 A CA 0.000 52.069 52.037 0.053 0.000 0.836 207 A CB 0.000 19.025 19.000 0.041 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486