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 3kse_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDDN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 0.000 177.537 177.584 -0.078 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 P HA 0.168 nan 4.420 nan 0.000 0.273 2 P C 0.278 177.593 177.300 0.024 0.000 1.248 2 P CA 0.034 63.155 63.100 0.034 0.000 0.817 2 P CB 0.098 31.881 31.700 0.139 0.000 0.995 3 R N -1.038 119.507 120.500 0.074 0.000 2.316 3 R HA 0.087 4.427 4.340 0.001 0.000 0.202 3 R C 0.308 176.708 176.300 0.167 0.000 1.029 3 R CA 0.650 56.848 56.100 0.163 0.000 1.018 3 R CB -0.083 30.349 30.300 0.220 0.000 0.888 3 R HN 0.296 nan 8.270 nan 0.000 0.471 4 S N -0.219 115.449 115.700 -0.054 0.000 2.526 4 S HA 0.520 4.990 4.470 0.001 0.000 0.293 4 S C -0.922 173.366 174.600 -0.519 0.000 1.092 4 S CA -0.740 57.284 58.200 -0.294 0.000 0.980 4 S CB 2.971 65.995 63.200 -0.294 0.000 1.048 4 S HN -0.173 nan 8.310 nan 0.000 0.483 5 V N 2.302 121.725 119.914 -0.818 0.000 2.638 5 V HA 0.591 4.711 4.120 0.001 0.000 0.306 5 V C -1.342 174.366 176.094 -0.642 0.000 1.052 5 V CA -0.613 61.182 62.300 -0.842 0.000 0.885 5 V CB 2.120 33.271 31.823 -1.120 0.000 0.999 5 V HN 0.903 nan 8.190 nan 0.000 0.424 6 D N 2.750 122.789 120.400 -0.601 0.000 2.323 6 D HA 0.248 4.888 4.640 0.001 0.000 0.242 6 D C 0.146 176.221 176.300 -0.376 0.000 1.347 6 D CA -0.444 53.335 54.000 -0.368 0.000 0.988 6 D CB 0.867 41.520 40.800 -0.245 0.000 1.314 6 D HN 0.470 nan 8.370 nan 0.000 0.564 7 W N 2.378 123.573 121.300 -0.176 0.000 2.468 7 W HA 0.000 4.661 4.660 0.000 0.000 0.262 7 W C 2.141 178.578 176.519 -0.137 0.000 1.241 7 W CA 0.048 57.242 57.345 -0.251 0.000 1.232 7 W CB 0.130 29.404 29.460 -0.311 0.000 1.124 7 W HN 0.283 nan 8.180 nan 0.000 0.597 8 R N 0.475 121.024 120.500 0.081 0.000 2.127 8 R HA -0.172 4.168 4.340 0.001 0.000 0.238 8 R C 1.643 177.943 176.300 0.001 0.000 1.134 8 R CA 1.630 57.755 56.100 0.041 0.000 0.975 8 R CB -0.429 29.851 30.300 -0.033 0.000 0.865 8 R HN 0.341 nan 8.270 nan 0.000 0.447 9 E N 0.397 120.568 120.200 -0.047 0.000 2.268 9 E HA -0.137 4.214 4.350 0.001 0.000 0.195 9 E C 1.250 177.855 176.600 0.008 0.000 0.995 9 E CA 0.889 57.260 56.400 -0.048 0.000 0.836 9 E CB 0.166 29.804 29.700 -0.102 0.000 0.763 9 E HN 0.263 nan 8.360 nan 0.000 0.491 10 K N -0.765 119.674 120.400 0.066 0.000 2.374 10 K HA 0.123 4.444 4.320 0.001 0.000 0.196 10 K C 0.731 177.449 176.600 0.197 0.000 1.023 10 K CA 0.469 56.877 56.287 0.201 0.000 1.103 10 K CB 1.141 33.836 32.500 0.325 0.000 0.848 10 K HN 0.195 nan 8.250 nan 0.000 0.528 11 G N 0.961 109.765 108.800 0.007 0.000 2.132 11 G HA2 -0.271 3.690 3.960 0.001 0.000 0.234 11 G HA3 -0.271 3.690 3.960 0.001 0.000 0.234 11 G C 0.268 174.666 174.900 -0.836 0.000 0.989 11 G CA -0.164 44.746 45.100 -0.317 0.000 0.676 11 G HN 0.284 nan 8.290 nan 0.000 0.522 12 Y N -0.223 119.692 120.300 -0.641 0.000 2.523 12 Y HA 0.404 4.954 4.550 0.001 0.000 0.279 12 Y C 1.419 177.181 175.900 -0.230 0.000 1.139 12 Y CA 0.428 58.195 58.100 -0.556 0.000 1.296 12 Y CB 0.718 39.081 38.460 -0.162 0.000 1.045 12 Y HN 0.206 nan 8.280 nan 0.000 0.538 13 V N 0.667 120.591 119.914 0.016 0.000 2.487 13 V HA 0.294 4.415 4.120 0.001 0.000 0.298 13 V C 0.204 176.334 176.094 0.061 0.000 1.028 13 V CA -1.221 61.130 62.300 0.085 0.000 0.860 13 V CB 1.405 33.334 31.823 0.176 0.000 0.991 13 V HN 0.178 nan 8.190 nan 0.000 0.427 14 T N 3.494 118.089 114.554 0.068 0.000 2.788 14 T HA 0.466 4.816 4.350 0.001 0.000 0.287 14 T C -2.361 172.397 174.700 0.097 0.000 1.007 14 T CA -1.419 60.722 62.100 0.069 0.000 1.005 14 T CB 0.814 69.719 68.868 0.062 0.000 1.012 14 T HN 0.450 nan 8.240 nan 0.000 0.530 15 P HA 0.200 nan 4.420 nan 0.000 0.271 15 P C -0.397 176.961 177.300 0.097 0.000 1.233 15 P CA -0.597 62.566 63.100 0.105 0.000 0.789 15 P CB 0.248 31.997 31.700 0.082 0.000 0.951 16 V N 2.257 122.233 119.914 0.103 0.000 2.655 16 V HA -0.003 4.118 4.120 0.001 0.000 0.300 16 V C 0.830 176.940 176.094 0.027 0.000 1.044 16 V CA 0.738 63.063 62.300 0.040 0.000 1.095 16 V CB -0.172 31.677 31.823 0.044 0.000 0.952 16 V HN 0.485 nan 8.190 nan 0.000 0.485 17 K N 3.243 123.635 120.400 -0.014 0.000 2.288 17 K HA 0.497 4.817 4.320 0.001 0.000 0.234 17 K C -0.445 176.030 176.600 -0.207 0.000 1.037 17 K CA -1.001 55.264 56.287 -0.036 0.000 0.914 17 K CB 0.886 33.458 32.500 0.120 0.000 1.197 17 K HN 0.525 nan 8.250 nan 0.000 0.471 18 N N 1.620 120.150 118.700 -0.283 0.000 2.519 18 N HA 0.013 4.754 4.740 0.001 0.000 0.286 18 N C 0.017 175.250 175.510 -0.461 0.000 1.079 18 N CA -0.200 52.666 53.050 -0.307 0.000 0.878 18 N CB 1.478 39.915 38.487 -0.083 0.000 1.375 18 N HN 0.663 nan 8.380 nan 0.000 0.514 19 Q N 2.393 121.757 119.800 -0.726 0.000 2.369 19 Q HA 0.137 4.477 4.340 0.001 0.000 0.206 19 Q C 1.012 177.044 176.000 0.053 0.000 0.963 19 Q CA 0.795 56.321 55.803 -0.462 0.000 0.894 19 Q CB -0.028 28.448 28.738 -0.436 0.000 0.965 19 Q HN 0.667 nan 8.270 nan 0.000 0.475 20 G N 1.745 110.513 108.800 -0.053 0.000 2.566 20 G HA2 -0.407 3.553 3.960 0.001 0.000 0.280 20 G HA3 -0.407 3.553 3.960 0.001 0.000 0.280 20 G C 0.182 175.026 174.900 -0.093 0.000 1.225 20 G CA 0.444 45.518 45.100 -0.042 0.000 0.966 20 G HN 0.494 nan 8.290 nan 0.000 0.560 21 Q N -0.671 119.092 119.800 -0.062 0.000 2.415 21 Q HA 0.275 4.616 4.340 0.001 0.000 0.206 21 Q C 1.175 177.153 176.000 -0.036 0.000 0.946 21 Q CA 0.379 56.134 55.803 -0.079 0.000 0.951 21 Q CB 0.291 28.985 28.738 -0.072 0.000 1.026 21 Q HN 0.618 nan 8.270 nan 0.000 0.510 22 c N -0.072 118.539 118.600 0.019 0.000 2.350 22 c HA 0.589 5.160 4.570 0.001 0.000 0.348 22 c C 1.507 175.654 174.090 0.096 0.000 1.260 22 c CA -0.657 55.713 56.329 0.067 0.000 1.966 22 c CB 0.415 42.991 42.510 0.111 0.000 2.380 22 c HN 0.572 nan 8.230 nan 0.000 0.535 23 G N 5.003 113.873 108.800 0.116 0.000 3.263 23 G HA2 0.362 4.323 3.960 0.001 0.000 0.246 23 G HA3 0.362 4.323 3.960 0.001 0.000 0.246 23 G C 0.435 175.502 174.900 0.278 0.000 0.982 23 G CA 0.533 45.735 45.100 0.171 0.000 1.897 23 G HN 1.102 nan 8.290 nan 0.000 0.624 27 A N 1.233 123.496 122.820 -0.928 0.000 1.929 27 A HA 0.101 4.421 4.320 0.001 0.000 0.216 27 A C 1.720 178.943 177.584 -0.601 0.000 1.176 27 A CA 1.676 53.159 52.037 -0.923 0.000 0.628 27 A CB -1.111 17.033 19.000 -1.426 0.000 0.816 27 A HN 0.171 nan 8.150 nan 0.000 0.444 28 F N -0.076 119.631 119.950 -0.404 0.000 2.206 28 F HA -0.092 4.436 4.527 0.001 0.000 0.298 28 F C 2.939 178.632 175.800 -0.178 0.000 1.090 28 F CA 1.461 59.297 58.000 -0.274 0.000 1.323 28 F CB -0.361 38.481 39.000 -0.264 0.000 1.028 28 F HN 0.263 nan 8.300 nan 0.000 0.492 29 S N -0.012 115.679 115.700 -0.015 0.000 2.368 29 S HA -0.181 4.289 4.470 0.001 0.000 0.225 29 S C 2.296 176.910 174.600 0.024 0.000 1.030 29 S CA 1.200 59.388 58.200 -0.020 0.000 0.999 29 S CB -0.522 62.642 63.200 -0.060 0.000 0.844 29 S HN 0.287 nan 8.310 nan 0.000 0.459 30 A N 0.925 123.721 122.820 -0.040 0.000 1.873 30 A HA -0.064 4.257 4.320 0.001 0.000 0.215 30 A C 2.485 180.172 177.584 0.172 0.000 1.186 30 A CA 2.335 54.389 52.037 0.029 0.000 0.616 30 A CB -1.665 17.205 19.000 -0.218 0.000 0.823 30 A HN 0.779 nan 8.150 nan 0.000 0.442 31 T N -2.630 111.922 114.554 -0.004 0.000 2.867 31 T HA 0.041 4.391 4.350 0.001 0.000 0.268 31 T C 1.855 176.584 174.700 0.049 0.000 1.057 31 T CA 1.506 63.606 62.100 0.000 0.000 1.136 31 T CB -0.780 68.007 68.868 -0.134 0.000 0.874 31 T HN 0.405 nan 8.240 nan 0.000 0.466 32 G N 1.375 110.206 108.800 0.052 0.000 2.421 32 G HA2 0.073 4.033 3.960 0.001 0.000 0.216 32 G HA3 0.073 4.033 3.960 0.001 0.000 0.216 32 G C 1.917 176.876 174.900 0.097 0.000 1.171 32 G CA 0.763 45.906 45.100 0.071 0.000 0.775 32 G HN 0.718 nan 8.290 nan 0.000 0.543 33 A N 0.260 123.167 122.820 0.146 0.000 1.898 33 A HA 0.104 4.425 4.320 0.001 0.000 0.216 33 A C 2.337 179.972 177.584 0.084 0.000 1.181 33 A CA 1.606 53.725 52.037 0.137 0.000 0.620 33 A CB -0.414 18.731 19.000 0.242 0.000 0.819 33 A HN 0.412 nan 8.150 nan 0.000 0.442 34 L N 0.062 121.364 121.223 0.132 0.000 2.141 34 L HA -0.083 4.258 4.340 0.001 0.000 0.209 34 L C 2.077 178.980 176.870 0.056 0.000 1.094 34 L CA 2.156 57.042 54.840 0.076 0.000 0.763 34 L CB -0.628 41.517 42.059 0.143 0.000 0.908 34 L HN 0.508 nan 8.230 nan 0.000 0.437 35 E N -0.716 119.523 120.200 0.066 0.000 2.085 35 E HA -0.179 4.171 4.350 0.001 0.000 0.194 35 E C 2.076 178.710 176.600 0.056 0.000 0.994 35 E CA 1.138 57.575 56.400 0.061 0.000 0.801 35 E CB -0.515 29.220 29.700 0.059 0.000 0.743 35 E HN 0.654 nan 8.360 nan 0.000 0.453 36 G N 0.550 109.381 108.800 0.052 0.000 2.402 36 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 36 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 36 G C 1.509 176.401 174.900 -0.013 0.000 1.162 36 G CA 0.330 45.462 45.100 0.054 0.000 0.777 36 G HN 0.073 nan 8.290 nan 0.000 0.539 37 Q N -0.227 119.562 119.800 -0.020 0.000 2.119 37 Q HA 0.078 4.418 4.340 0.001 0.000 0.201 37 Q C 2.664 178.634 176.000 -0.050 0.000 0.972 37 Q CA 0.655 56.431 55.803 -0.045 0.000 0.847 37 Q CB -0.345 28.370 28.738 -0.038 0.000 0.903 37 Q HN 0.356 nan 8.270 nan 0.000 0.433 38 M N -0.696 118.892 119.600 -0.020 0.000 2.229 38 M HA -0.081 4.400 4.480 0.001 0.000 0.264 38 M C 1.977 178.240 176.300 -0.063 0.000 1.063 38 M CA 0.845 56.130 55.300 -0.025 0.000 1.114 38 M CB -0.993 31.614 32.600 0.013 0.000 1.387 38 M HN 0.118 nan 8.290 nan 0.000 0.420 39 F N 1.191 121.010 119.950 -0.217 0.000 2.075 39 F HA -0.212 4.315 4.527 0.001 0.000 0.297 39 F C 2.691 178.266 175.800 -0.376 0.000 1.113 39 F CA 1.895 59.705 58.000 -0.316 0.000 1.218 39 F CB -0.382 38.339 39.000 -0.465 0.000 0.984 39 F HN 0.066 nan 8.300 nan 0.000 0.472 40 R N 0.407 120.705 120.500 -0.337 0.000 2.117 40 R HA -0.176 4.165 4.340 0.001 0.000 0.243 40 R C 1.699 177.869 176.300 -0.217 0.000 1.143 40 R CA 1.643 57.577 56.100 -0.277 0.000 0.968 40 R CB -0.106 30.127 30.300 -0.111 0.000 0.863 40 R HN 0.119 nan 8.270 nan 0.000 0.444 41 K N -0.751 119.543 120.400 -0.177 0.000 2.379 41 K HA 0.031 4.351 4.320 0.001 0.000 0.194 41 K C 1.414 177.922 176.600 -0.154 0.000 1.031 41 K CA 1.269 57.478 56.287 -0.130 0.000 1.037 41 K CB 0.965 33.417 32.500 -0.080 0.000 0.824 41 K HN 0.444 nan 8.250 nan 0.000 0.516 42 T N -4.897 109.520 114.554 -0.228 0.000 3.009 42 T HA 0.214 4.564 4.350 0.001 0.000 0.267 42 T C 1.305 175.816 174.700 -0.315 0.000 0.942 42 T CA 0.623 62.597 62.100 -0.210 0.000 0.883 42 T CB 0.530 69.314 68.868 -0.140 0.000 1.192 42 T HN 0.172 nan 8.240 nan 0.000 0.524 43 G N 1.877 110.321 108.800 -0.594 0.000 2.175 43 G HA2 -0.300 3.660 3.960 0.001 0.000 0.265 43 G HA3 -0.300 3.660 3.960 0.001 0.000 0.265 43 G C 0.020 174.533 174.900 -0.644 0.000 0.979 43 G CA 0.482 45.096 45.100 -0.808 0.000 0.663 43 G HN 0.890 nan 8.290 nan 0.000 0.533 44 R N -0.669 119.592 120.500 -0.397 0.000 2.621 44 R HA 0.675 5.015 4.340 0.001 0.000 0.292 44 R C -1.054 175.375 176.300 0.215 0.000 0.969 44 R CA -1.074 55.012 56.100 -0.024 0.000 0.887 44 R CB 0.975 31.263 30.300 -0.020 0.000 1.180 44 R HN 0.214 nan 8.270 nan 0.000 0.450 45 L N 6.315 127.743 121.223 0.342 0.000 2.257 45 L HA 0.507 4.847 4.340 0.001 0.000 0.290 45 L C -1.181 175.766 176.870 0.129 0.000 1.044 45 L CA -0.052 54.941 54.840 0.256 0.000 0.810 45 L CB 1.052 43.210 42.059 0.165 0.000 1.193 45 L HN 0.584 nan 8.230 nan 0.000 0.425 46 I N 3.669 124.299 120.570 0.099 0.000 2.466 46 I HA 0.259 4.430 4.170 0.001 0.000 0.289 46 I C -0.059 176.094 176.117 0.061 0.000 1.026 46 I CA -0.651 60.692 61.300 0.072 0.000 1.078 46 I CB 2.078 40.118 38.000 0.066 0.000 1.249 46 I HN 0.554 nan 8.210 nan 0.000 0.429 47 S N 6.817 122.549 115.700 0.052 0.000 2.516 47 S HA 0.446 4.916 4.470 0.001 0.000 0.282 47 S C -0.268 174.351 174.600 0.032 0.000 1.286 47 S CA -0.295 57.929 58.200 0.040 0.000 1.066 47 S CB 0.128 63.352 63.200 0.040 0.000 0.884 47 S HN 0.396 nan 8.310 nan 0.000 0.491 48 L N 3.487 124.717 121.223 0.012 0.000 2.400 48 L HA 0.479 4.820 4.340 0.001 0.000 0.264 48 L C 0.695 177.531 176.870 -0.056 0.000 1.061 48 L CA -0.812 54.031 54.840 0.005 0.000 0.799 48 L CB 1.286 43.353 42.059 0.013 0.000 1.240 48 L HN 0.559 nan 8.230 nan 0.000 0.461 49 S N -0.238 115.430 115.700 -0.054 0.000 2.400 49 S HA 0.119 4.589 4.470 0.001 0.000 0.295 49 S C 0.642 175.071 174.600 -0.284 0.000 1.113 49 S CA -0.535 57.584 58.200 -0.135 0.000 1.064 49 S CB 0.416 63.551 63.200 -0.109 0.000 0.990 49 S HN 0.584 nan 8.310 nan 0.000 0.502 50 E N 3.071 123.014 120.200 -0.430 0.000 2.150 50 E HA -0.110 4.240 4.350 0.001 0.000 0.193 50 E C 1.869 178.228 176.600 -0.403 0.000 0.985 50 E CA 0.814 56.837 56.400 -0.628 0.000 0.814 50 E CB -0.083 28.851 29.700 -1.277 0.000 0.752 50 E HN 0.679 nan 8.360 nan 0.000 0.466 51 Q N 0.676 120.349 119.800 -0.211 0.000 2.170 51 Q HA -0.167 4.173 4.340 0.001 0.000 0.203 51 Q C 1.792 177.467 176.000 -0.541 0.000 0.976 51 Q CA 1.405 57.096 55.803 -0.186 0.000 0.858 51 Q CB -0.256 28.497 28.738 0.025 0.000 0.907 51 Q HN 0.157 nan 8.270 nan 0.000 0.433 52 N N -0.393 117.765 118.700 -0.903 0.000 2.166 52 N HA -0.117 4.624 4.740 0.001 0.000 0.186 52 N C 1.487 176.739 175.510 -0.431 0.000 1.019 52 N CA 1.195 53.688 53.050 -0.928 0.000 0.856 52 N CB -0.123 37.999 38.487 -0.609 0.000 0.993 52 N HN 0.371 nan 8.380 nan 0.000 0.426 53 L N -0.267 120.742 121.223 -0.356 0.000 2.056 53 L HA -0.072 4.269 4.340 0.001 0.000 0.207 53 L C 2.375 179.185 176.870 -0.099 0.000 1.078 53 L CA 0.609 55.281 54.840 -0.281 0.000 0.749 53 L CB -0.465 41.467 42.059 -0.210 0.000 0.901 53 L HN -0.031 nan 8.230 nan 0.000 0.433 54 V N 0.015 119.852 119.914 -0.129 0.000 2.407 54 V HA -0.286 3.834 4.120 0.001 0.000 0.248 54 V C 1.911 178.038 176.094 0.054 0.000 1.055 54 V CA 1.941 64.283 62.300 0.070 0.000 1.049 54 V CB -0.448 31.372 31.823 -0.005 0.000 0.662 54 V HN 0.441 nan 8.190 nan 0.000 0.455 55 D N -1.472 118.908 120.400 -0.032 0.000 2.249 55 D HA -0.022 4.618 4.640 0.001 0.000 0.205 55 D C 1.758 178.054 176.300 -0.006 0.000 0.962 55 D CA 1.076 55.091 54.000 0.026 0.000 0.860 55 D CB -0.004 40.873 40.800 0.128 0.000 0.955 55 D HN 0.485 nan 8.370 nan 0.000 0.505 56 c N -0.052 118.465 118.600 -0.139 0.000 3.230 56 c HA 0.158 4.729 4.570 0.001 0.000 0.300 56 c C 1.941 175.811 174.090 -0.366 0.000 1.292 56 c CA -0.061 56.151 56.329 -0.194 0.000 1.707 56 c CB -0.427 41.976 42.510 -0.180 0.000 2.181 56 c HN 0.263 nan 8.230 nan 0.000 0.655 57 S N 0.566 116.002 115.700 -0.439 0.000 2.614 57 S HA 0.197 4.667 4.470 0.001 0.000 0.230 57 S C 1.538 176.050 174.600 -0.146 0.000 0.952 57 S CA 0.650 58.636 58.200 -0.357 0.000 0.949 57 S CB -0.262 62.708 63.200 -0.384 0.000 0.786 57 S HN 0.525 nan 8.310 nan 0.000 0.478 58 G N 3.014 111.752 108.800 -0.104 0.000 2.442 58 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 58 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 58 G C -0.743 174.100 174.900 -0.096 0.000 1.141 58 G CA 0.629 45.674 45.100 -0.092 0.000 0.763 58 G HN 0.537 nan 8.290 nan 0.000 0.554 59 P HA -0.016 nan 4.420 nan 0.000 0.222 59 P C 1.433 178.673 177.300 -0.101 0.000 1.147 59 P CA 0.902 63.971 63.100 -0.052 0.000 0.790 59 P CB 0.145 31.849 31.700 0.006 0.000 0.780 60 Q N -1.892 117.837 119.800 -0.119 0.000 2.403 60 Q HA 0.302 4.643 4.340 0.001 0.000 0.203 60 Q C 1.358 177.024 176.000 -0.557 0.000 0.932 60 Q CA 0.853 56.524 55.803 -0.220 0.000 0.945 60 Q CB -0.346 28.358 28.738 -0.056 0.000 1.045 60 Q HN 0.212 nan 8.270 nan 0.000 0.511 61 G N -0.673 107.866 108.800 -0.436 0.000 2.192 61 G HA2 -0.191 3.769 3.960 0.001 0.000 0.193 61 G HA3 -0.191 3.769 3.960 0.001 0.000 0.193 61 G C -0.014 174.729 174.900 -0.261 0.000 0.999 61 G CA -0.446 44.354 45.100 -0.500 0.000 0.659 61 G HN 0.217 nan 8.290 nan 0.000 0.503 62 N N 0.843 119.388 118.700 -0.258 0.000 2.467 62 N HA 0.397 5.137 4.740 0.001 0.000 0.262 62 N C 0.455 175.796 175.510 -0.282 0.000 1.234 62 N CA 0.196 52.994 53.050 -0.421 0.000 0.952 62 N CB 0.586 38.604 38.487 -0.782 0.000 1.158 62 N HN 0.277 nan 8.380 nan 0.000 0.463 63 E N 0.334 120.360 120.200 -0.289 0.000 2.869 63 E HA 0.201 4.552 4.350 0.001 0.000 0.207 63 E C 1.048 177.674 176.600 0.044 0.000 0.986 63 E CA -0.378 55.964 56.400 -0.097 0.000 1.131 63 E CB 0.092 29.739 29.700 -0.089 0.000 1.098 63 E HN 0.830 nan 8.360 nan 0.000 0.459 64 G N 1.370 110.269 108.800 0.165 0.000 2.629 64 G HA2 -0.420 3.541 3.960 0.001 0.000 0.313 64 G HA3 -0.420 3.541 3.960 0.001 0.000 0.313 64 G C 1.150 176.269 174.900 0.364 0.000 1.217 64 G CA 0.513 45.790 45.100 0.295 0.000 0.994 64 G HN 0.440 nan 8.290 nan 0.000 0.549 65 c N 1.719 120.443 118.600 0.205 0.000 2.576 65 c HA 0.262 4.833 4.570 0.001 0.000 0.267 65 c C 1.749 175.937 174.090 0.162 0.000 1.364 65 c CA 0.621 57.060 56.329 0.183 0.000 1.723 65 c CB -1.299 41.269 42.510 0.098 0.000 1.778 65 c HN 0.527 nan 8.230 nan 0.000 0.572 66 N N 0.941 119.726 118.700 0.143 0.000 2.273 66 N HA 0.316 5.057 4.740 0.001 0.000 0.231 66 N C 0.684 176.238 175.510 0.074 0.000 1.134 66 N CA 0.784 53.885 53.050 0.085 0.000 0.856 66 N CB 0.599 39.108 38.487 0.036 0.000 1.068 66 N HN 0.595 nan 8.380 nan 0.000 0.510 67 G N -1.120 107.782 108.800 0.170 0.000 2.541 67 G HA2 0.325 4.285 3.960 0.001 0.000 0.686 67 G HA3 0.325 4.285 3.960 0.001 0.000 0.686 67 G C -0.397 174.221 174.900 -0.470 0.000 1.286 67 G CA -0.560 44.577 45.100 0.062 0.000 0.894 67 G HN 0.537 nan 8.290 nan 0.000 0.575 68 G N -1.680 106.626 108.800 -0.824 0.000 2.320 68 G HA2 0.639 4.600 3.960 0.001 0.000 0.296 68 G HA3 0.639 4.600 3.960 0.001 0.000 0.296 68 G C -1.698 172.707 174.900 -0.824 0.000 1.306 68 G CA -0.273 44.044 45.100 -1.305 0.000 0.836 68 G HN 1.335 nan 8.290 nan 0.000 0.517 69 L N 0.282 121.042 121.223 -0.772 0.000 2.401 69 L HA 0.390 4.731 4.340 0.001 0.000 0.266 69 L C 1.207 177.774 176.870 -0.506 0.000 0.991 69 L CA -1.034 53.413 54.840 -0.654 0.000 0.818 69 L CB 2.240 43.592 42.059 -1.178 0.000 1.321 69 L HN 0.644 nan 8.230 nan 0.000 0.413 70 M N 0.371 119.718 119.600 -0.420 0.000 2.149 70 M HA -0.169 4.312 4.480 0.001 0.000 0.261 70 M C 1.285 176.973 176.300 -1.020 0.000 1.064 70 M CA 1.628 56.549 55.300 -0.631 0.000 1.102 70 M CB -0.424 31.878 32.600 -0.495 0.000 1.369 70 M HN 0.540 nan 8.290 nan 0.000 0.408 71 D N -0.913 119.012 120.400 -0.792 0.000 2.123 71 D HA -0.164 4.477 4.640 0.001 0.000 0.196 71 D C 1.965 177.976 176.300 -0.482 0.000 0.992 71 D CA 1.316 54.780 54.000 -0.893 0.000 0.833 71 D CB -0.266 39.905 40.800 -1.048 0.000 0.954 71 D HN 0.338 nan 8.370 nan 0.000 0.455 72 Y N 1.010 121.051 120.300 -0.431 0.000 2.181 72 Y HA -0.025 4.526 4.550 0.001 0.000 0.288 72 Y C 2.477 178.288 175.900 -0.148 0.000 1.146 72 Y CA 0.315 58.267 58.100 -0.246 0.000 1.164 72 Y CB -1.262 37.023 38.460 -0.291 0.000 0.982 72 Y HN -0.081 nan 8.280 nan 0.000 0.515 73 A N -0.022 122.763 122.820 -0.058 0.000 1.877 73 A HA -0.175 4.146 4.320 0.001 0.000 0.216 73 A C 2.226 179.888 177.584 0.129 0.000 1.186 73 A CA 1.504 53.562 52.037 0.035 0.000 0.620 73 A CB -1.464 17.523 19.000 -0.023 0.000 0.822 73 A HN 0.430 nan 8.150 nan 0.000 0.443 74 F N -0.031 119.976 119.950 0.096 0.000 2.171 74 F HA -0.250 4.277 4.527 0.001 0.000 0.300 74 F C 2.834 178.743 175.800 0.182 0.000 1.090 74 F CA 1.252 59.330 58.000 0.129 0.000 1.293 74 F CB -0.355 38.720 39.000 0.125 0.000 1.013 74 F HN 0.293 nan 8.300 nan 0.000 0.486 75 Q N -0.486 119.525 119.800 0.351 0.000 2.124 75 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 75 Q C 2.003 178.111 176.000 0.180 0.000 0.977 75 Q CA 1.909 57.885 55.803 0.288 0.000 0.850 75 Q CB -0.510 28.385 28.738 0.262 0.000 0.901 75 Q HN 0.597 nan 8.270 nan 0.000 0.429 76 Y N 0.840 121.185 120.300 0.076 0.000 2.145 76 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 76 Y C 2.038 177.943 175.900 0.008 0.000 1.145 76 Y CA 1.302 59.414 58.100 0.020 0.000 1.148 76 Y CB -0.142 38.322 38.460 0.006 0.000 0.981 76 Y HN -0.162 nan 8.280 nan 0.000 0.507 77 V N 1.570 121.478 119.914 -0.009 0.000 2.407 77 V HA -0.310 3.811 4.120 0.001 0.000 0.248 77 V C 2.527 178.533 176.094 -0.146 0.000 1.055 77 V CA 2.160 64.380 62.300 -0.133 0.000 1.049 77 V CB -0.870 31.014 31.823 0.102 0.000 0.662 77 V HN 0.530 nan 8.190 nan 0.000 0.455 78 Q N 0.878 120.659 119.800 -0.032 0.000 2.020 78 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 78 Q C 2.032 177.977 176.000 -0.092 0.000 0.982 78 Q CA 2.633 58.420 55.803 -0.027 0.000 0.838 78 Q CB -0.506 28.256 28.738 0.040 0.000 0.899 78 Q HN 0.689 nan 8.270 nan 0.000 0.423 79 D N 0.126 120.457 120.400 -0.114 0.000 2.144 79 D HA -0.124 4.516 4.640 0.001 0.000 0.200 79 D C 1.668 177.843 176.300 -0.208 0.000 0.978 79 D CA 1.266 55.190 54.000 -0.128 0.000 0.833 79 D CB -0.288 40.462 40.800 -0.083 0.000 0.961 79 D HN 0.399 nan 8.370 nan 0.000 0.470 80 N N -0.867 117.587 118.700 -0.411 0.000 2.446 80 N HA -0.061 4.679 4.740 0.001 0.000 0.179 80 N C 1.091 176.416 175.510 -0.309 0.000 1.054 80 N CA 0.891 53.644 53.050 -0.495 0.000 0.905 80 N CB 0.155 37.979 38.487 -1.105 0.000 0.973 80 N HN 0.282 nan 8.380 nan 0.000 0.448 81 G N -0.169 108.499 108.800 -0.219 0.000 2.153 81 G HA2 -0.164 3.797 3.960 0.001 0.000 0.252 81 G HA3 -0.164 3.797 3.960 0.001 0.000 0.252 81 G C 0.217 175.088 174.900 -0.048 0.000 0.994 81 G CA 0.459 45.501 45.100 -0.096 0.000 0.698 81 G HN 0.799 nan 8.290 nan 0.000 0.521 82 G N -1.857 106.870 108.800 -0.122 0.000 2.322 82 G HA2 0.637 4.598 3.960 0.001 0.000 0.295 82 G HA3 0.637 4.598 3.960 0.001 0.000 0.295 82 G C -1.931 172.967 174.900 -0.002 0.000 1.369 82 G CA 0.038 45.158 45.100 0.033 0.000 0.821 82 G HN 1.565 nan 8.290 nan 0.000 0.536 83 L N 0.101 121.442 121.223 0.196 0.000 2.513 83 L HA 0.665 5.006 4.340 0.001 0.000 0.261 83 L C -1.368 175.702 176.870 0.333 0.000 0.945 83 L CA -0.715 54.280 54.840 0.258 0.000 0.848 83 L CB 2.193 44.353 42.059 0.169 0.000 1.334 83 L HN 0.538 nan 8.230 nan 0.000 0.407 84 D N 1.921 122.568 120.400 0.412 0.000 2.372 84 D HA 0.323 4.963 4.640 0.001 0.000 0.243 84 D C 0.050 176.477 176.300 0.212 0.000 1.121 84 D CA 0.290 54.495 54.000 0.341 0.000 0.898 84 D CB 1.337 42.410 40.800 0.455 0.000 1.202 84 D HN 0.683 nan 8.370 nan 0.000 0.428 85 S N 0.819 116.628 115.700 0.181 0.000 2.576 85 S HA -0.027 4.443 4.470 0.001 0.000 0.272 85 S C 1.206 175.869 174.600 0.105 0.000 1.352 85 S CA -0.462 57.807 58.200 0.115 0.000 1.021 85 S CB 1.260 64.512 63.200 0.085 0.000 0.887 85 S HN 0.448 nan 8.310 nan 0.000 0.542 86 E N 1.286 121.525 120.200 0.065 0.000 2.085 86 E HA -0.226 4.125 4.350 0.001 0.000 0.194 86 E C 1.859 178.505 176.600 0.076 0.000 0.994 86 E CA 2.022 58.459 56.400 0.062 0.000 0.801 86 E CB -0.372 29.352 29.700 0.039 0.000 0.743 86 E HN 0.934 nan 8.360 nan 0.000 0.453 87 E N -0.190 120.036 120.200 0.044 0.000 2.150 87 E HA -0.163 4.187 4.350 0.001 0.000 0.193 87 E C 1.913 178.504 176.600 -0.015 0.000 0.985 87 E CA 1.604 58.012 56.400 0.013 0.000 0.814 87 E CB -0.714 28.978 29.700 -0.013 0.000 0.752 87 E HN 0.227 nan 8.360 nan 0.000 0.466 88 S N -1.331 114.356 115.700 -0.021 0.000 2.496 88 S HA -0.063 4.408 4.470 0.001 0.000 0.224 88 S C 0.406 175.051 174.600 0.076 0.000 0.996 88 S CA 0.035 58.181 58.200 -0.089 0.000 0.927 88 S CB -0.362 62.747 63.200 -0.152 0.000 0.774 88 S HN 0.486 nan 8.310 nan 0.000 0.524 89 Y N 1.974 122.283 120.300 0.015 0.000 2.520 89 Y HA 0.390 4.940 4.550 0.001 0.000 0.339 89 Y C -3.087 172.845 175.900 0.054 0.000 1.113 89 Y CA -2.620 55.511 58.100 0.052 0.000 1.255 89 Y CB 1.185 39.703 38.460 0.096 0.000 1.099 89 Y HN 0.160 nan 8.280 nan 0.000 0.628 90 P HA -0.015 nan 4.420 nan 0.000 0.272 90 P C -1.018 176.433 177.300 0.252 0.000 1.230 90 P CA 0.275 63.503 63.100 0.215 0.000 0.788 90 P CB 0.758 32.537 31.700 0.132 0.000 0.949 91 Y N 1.563 121.910 120.300 0.078 0.000 2.377 91 Y HA 0.033 4.583 4.550 0.001 0.000 0.330 91 Y C 1.384 177.328 175.900 0.072 0.000 1.108 91 Y CA 0.501 58.641 58.100 0.066 0.000 1.308 91 Y CB 0.657 39.172 38.460 0.092 0.000 1.216 91 Y HN 0.382 nan 8.280 nan 0.000 0.518 92 E N 4.083 123.993 120.200 -0.483 0.000 2.572 92 E HA 0.159 4.510 4.350 0.001 0.000 0.220 92 E C 0.842 177.118 176.600 -0.540 0.000 0.945 92 E CA 0.567 56.746 56.400 -0.369 0.000 1.070 92 E CB 0.765 30.367 29.700 -0.164 0.000 1.090 92 E HN 0.802 nan 8.360 nan 0.000 0.506 93 A N 1.103 123.263 122.820 -1.101 0.000 2.872 93 A HA -0.172 4.148 4.320 0.001 0.000 0.273 93 A C 0.188 177.628 177.584 -0.241 0.000 1.442 93 A CA 1.477 53.124 52.037 -0.650 0.000 0.801 93 A CB -2.192 16.601 19.000 -0.345 0.000 1.031 93 A HN 0.150 nan 8.150 nan 0.000 0.582 94 T N -0.942 113.491 114.554 -0.201 0.000 2.942 94 T HA 0.448 4.798 4.350 0.001 0.000 0.327 94 T C -0.678 173.995 174.700 -0.046 0.000 1.360 94 T CA -0.247 61.804 62.100 -0.081 0.000 1.055 94 T CB 1.709 70.537 68.868 -0.067 0.000 1.261 94 T HN 0.551 nan 8.240 nan 0.000 0.485 95 E N 1.660 121.860 120.200 0.000 0.000 2.257 95 E HA 0.229 4.580 4.350 0.001 0.000 0.278 95 E C -0.423 176.192 176.600 0.025 0.000 1.049 95 E CA 0.093 56.509 56.400 0.027 0.000 0.876 95 E CB 0.590 30.318 29.700 0.047 0.000 1.035 95 E HN 0.508 nan 8.360 nan 0.000 0.419 96 E N 1.826 122.052 120.200 0.044 0.000 2.404 96 E HA 0.245 4.596 4.350 0.001 0.000 0.264 96 E C -0.723 175.923 176.600 0.076 0.000 0.946 96 E CA -0.999 55.433 56.400 0.054 0.000 0.806 96 E CB 1.411 31.147 29.700 0.060 0.000 1.334 96 E HN 0.616 nan 8.360 nan 0.000 0.429 97 S N -0.481 115.261 115.700 0.069 0.000 2.572 97 S HA 0.019 4.489 4.470 0.001 0.000 0.279 97 S C 0.385 175.063 174.600 0.130 0.000 1.341 97 S CA -0.861 57.386 58.200 0.077 0.000 1.043 97 S CB 0.620 63.852 63.200 0.053 0.000 0.887 97 S HN 0.632 nan 8.310 nan 0.000 0.516 98 c N 3.648 122.329 118.600 0.135 0.000 2.651 98 c HA 0.345 4.915 4.570 0.001 0.000 0.410 98 c C 0.893 175.109 174.090 0.210 0.000 1.372 98 c CA -0.259 56.195 56.329 0.209 0.000 1.707 98 c CB -1.486 41.128 42.510 0.173 0.000 2.501 98 c HN 0.990 nan 8.230 nan 0.000 0.598 99 K N 4.702 125.266 120.400 0.273 0.000 2.646 99 K HA 0.065 4.386 4.320 0.001 0.000 0.206 99 K C -0.396 176.283 176.600 0.132 0.000 1.069 99 K CA -0.368 55.952 56.287 0.055 0.000 1.067 99 K CB 0.279 32.638 32.500 -0.234 0.000 0.807 99 K HN 0.790 nan 8.250 nan 0.000 0.482 100 Y N 2.386 122.874 120.300 0.313 0.000 2.810 100 Y HA -0.054 4.497 4.550 0.001 0.000 0.332 100 Y C -0.185 175.815 175.900 0.167 0.000 1.243 100 Y CA 0.155 58.462 58.100 0.346 0.000 1.537 100 Y CB 0.263 38.913 38.460 0.316 0.000 1.265 100 Y HN 0.072 nan 8.280 nan 0.000 0.572 101 N N 8.371 126.720 118.700 -0.586 0.000 2.491 101 N HA 0.300 5.040 4.740 0.001 0.000 0.274 101 N C -2.269 172.694 175.510 -0.913 0.000 1.023 101 N CA -2.441 50.250 53.050 -0.597 0.000 0.902 101 N CB 1.950 40.263 38.487 -0.290 0.000 1.267 101 N HN 0.371 nan 8.380 nan 0.000 0.503 102 P HA -0.160 nan 4.420 nan 0.000 0.221 102 P C 0.970 178.091 177.300 -0.298 0.000 1.145 102 P CA 0.953 63.785 63.100 -0.446 0.000 0.795 102 P CB 0.633 32.265 31.700 -0.113 0.000 0.775 103 K N -0.339 119.787 120.400 -0.456 0.000 2.147 103 K HA -0.149 4.171 4.320 0.001 0.000 0.205 103 K C 1.026 177.343 176.600 -0.472 0.000 1.049 103 K CA 1.227 57.198 56.287 -0.526 0.000 0.936 103 K CB -0.264 31.759 32.500 -0.794 0.000 0.722 103 K HN 0.102 nan 8.250 nan 0.000 0.446 104 Y N 0.334 120.586 120.300 -0.081 0.000 2.493 104 Y HA 0.230 4.781 4.550 0.001 0.000 0.275 104 Y C 0.433 176.356 175.900 0.037 0.000 1.183 104 Y CA -0.607 57.483 58.100 -0.016 0.000 1.258 104 Y CB 0.007 38.464 38.460 -0.005 0.000 1.108 104 Y HN -0.116 nan 8.280 nan 0.000 0.521 105 S N 1.220 117.002 115.700 0.136 0.000 2.498 105 S HA 0.250 4.721 4.470 0.001 0.000 0.281 105 S C 0.910 175.599 174.600 0.149 0.000 1.265 105 S CA -0.128 58.192 58.200 0.200 0.000 1.071 105 S CB 0.298 63.636 63.200 0.230 0.000 0.894 105 S HN 0.301 nan 8.310 nan 0.000 0.491 106 V N 2.409 122.411 119.914 0.146 0.000 3.253 106 V HA 0.790 4.910 4.120 0.001 0.000 0.320 106 V C 0.210 176.354 176.094 0.084 0.000 1.442 106 V CA 0.232 62.594 62.300 0.103 0.000 1.097 106 V CB -0.661 31.221 31.823 0.097 0.000 1.008 106 V HN 0.897 nan 8.190 nan 0.000 0.463 107 A N 0.511 123.388 122.820 0.095 0.000 2.609 107 A HA 0.914 5.235 4.320 0.001 0.000 0.291 107 A C -1.189 176.435 177.584 0.067 0.000 1.096 107 A CA -0.674 51.407 52.037 0.072 0.000 0.684 107 A CB 1.848 20.896 19.000 0.080 0.000 1.282 107 A HN 0.453 nan 8.150 nan 0.000 0.412 108 N N -0.735 117.992 118.700 0.045 0.000 2.823 108 N HA 0.622 5.362 4.740 0.001 0.000 0.251 108 N C -2.140 173.384 175.510 0.024 0.000 1.392 108 N CA -0.422 52.646 53.050 0.030 0.000 0.864 108 N CB 2.295 40.792 38.487 0.017 0.000 1.481 108 N HN 0.911 nan 8.380 nan 0.000 0.508 109 D N -1.443 118.969 120.400 0.020 0.000 2.599 109 D HA 0.600 5.241 4.640 0.001 0.000 0.252 109 D C -1.097 175.209 176.300 0.010 0.000 1.232 109 D CA -0.935 53.073 54.000 0.015 0.000 0.819 109 D CB 1.111 41.921 40.800 0.017 0.000 1.401 109 D HN 0.455 nan 8.370 nan 0.000 0.429 110 A N -0.123 122.695 122.820 -0.004 0.000 2.430 110 A HA 0.774 5.095 4.320 0.001 0.000 0.243 110 A C 0.993 178.563 177.584 -0.022 0.000 1.254 110 A CA 0.750 52.778 52.037 -0.015 0.000 0.914 110 A CB -0.648 18.334 19.000 -0.029 0.000 0.998 110 A HN 1.343 nan 8.150 nan 0.000 0.515 111 G N -0.815 107.995 108.800 0.017 0.000 2.291 111 G HA2 0.425 4.385 3.960 0.001 0.000 0.249 111 G HA3 0.425 4.385 3.960 0.001 0.000 0.249 111 G C -0.759 174.180 174.900 0.064 0.000 1.340 111 G CA -0.184 44.919 45.100 0.005 0.000 1.017 111 G HN 1.341 nan 8.290 nan 0.000 0.470 112 F N -2.163 117.737 119.950 -0.084 0.000 2.741 112 F HA 0.831 5.358 4.527 0.001 0.000 0.313 112 F C -1.002 174.638 175.800 -0.266 0.000 1.153 112 F CA -1.476 56.404 58.000 -0.199 0.000 0.931 112 F CB 1.500 40.520 39.000 0.033 0.000 1.335 112 F HN 0.602 nan 8.300 nan 0.000 0.460 113 V N 1.506 121.218 119.914 -0.336 0.000 2.487 113 V HA 0.387 4.508 4.120 0.001 0.000 0.298 113 V C -1.224 174.771 176.094 -0.166 0.000 1.028 113 V CA -0.589 61.470 62.300 -0.402 0.000 0.860 113 V CB 1.615 32.956 31.823 -0.803 0.000 0.991 113 V HN 0.702 nan 8.190 nan 0.000 0.427 114 D N 4.098 124.512 120.400 0.022 0.000 2.249 114 D HA 0.480 5.120 4.640 0.001 0.000 0.246 114 D C -0.028 176.304 176.300 0.053 0.000 1.114 114 D CA -0.035 54.017 54.000 0.087 0.000 0.854 114 D CB 1.945 42.824 40.800 0.131 0.000 1.132 114 D HN 0.345 nan 8.370 nan 0.000 0.461 115 I N 3.423 124.041 120.570 0.080 0.000 2.474 115 I HA 0.131 4.301 4.170 0.001 0.000 0.287 115 I C -1.807 174.350 176.117 0.066 0.000 1.048 115 I CA -1.590 59.770 61.300 0.099 0.000 1.383 115 I CB 0.584 38.659 38.000 0.125 0.000 1.412 115 I HN 0.054 nan 8.210 nan 0.000 0.531 116 P HA -0.005 nan 4.420 nan 0.000 0.268 116 P C -0.777 176.550 177.300 0.045 0.000 1.208 116 P CA -0.120 63.010 63.100 0.050 0.000 0.777 116 P CB 0.347 32.079 31.700 0.053 0.000 0.875 117 K N 2.495 122.917 120.400 0.036 0.000 2.715 117 K HA 0.069 4.389 4.320 0.001 0.000 0.248 117 K C 0.043 176.669 176.600 0.043 0.000 1.276 117 K CA 0.210 56.516 56.287 0.031 0.000 1.209 117 K CB -0.391 32.124 32.500 0.024 0.000 1.509 117 K HN 0.451 nan 8.250 nan 0.000 0.261 118 Q N -0.124 119.708 119.800 0.054 0.000 2.315 118 Q HA 0.155 4.495 4.340 0.001 0.000 0.273 118 Q C -0.051 176.011 176.000 0.102 0.000 1.053 118 Q CA -0.556 55.292 55.803 0.074 0.000 0.817 118 Q CB 2.029 30.808 28.738 0.068 0.000 1.326 118 Q HN 0.214 nan 8.270 nan 0.000 0.423 119 E N 1.276 121.567 120.200 0.151 0.000 2.204 119 E HA -0.204 4.147 4.350 0.001 0.000 0.195 119 E C 1.480 178.236 176.600 0.259 0.000 0.990 119 E CA 0.925 57.495 56.400 0.283 0.000 0.821 119 E CB 0.262 30.193 29.700 0.385 0.000 0.750 119 E HN 0.409 nan 8.360 nan 0.000 0.477 120 K N 0.859 121.345 120.400 0.143 0.000 2.057 120 K HA -0.130 4.190 4.320 0.001 0.000 0.207 120 K C 2.094 178.759 176.600 0.108 0.000 1.049 120 K CA 1.139 57.483 56.287 0.095 0.000 0.931 120 K CB -0.050 32.484 32.500 0.056 0.000 0.714 120 K HN 0.057 nan 8.250 nan 0.000 0.440 121 A N 1.342 124.225 122.820 0.104 0.000 1.898 121 A HA -0.125 4.196 4.320 0.001 0.000 0.216 121 A C 2.030 179.686 177.584 0.120 0.000 1.181 121 A CA 1.115 53.212 52.037 0.100 0.000 0.620 121 A CB -0.556 18.494 19.000 0.085 0.000 0.819 121 A HN 0.380 nan 8.150 nan 0.000 0.442 122 L N -0.601 120.692 121.223 0.116 0.000 2.042 122 L HA -0.148 4.192 4.340 0.001 0.000 0.210 122 L C 2.480 179.480 176.870 0.216 0.000 1.076 122 L CA 2.560 57.446 54.840 0.077 0.000 0.749 122 L CB -0.458 41.523 42.059 -0.131 0.000 0.893 122 L HN 0.539 nan 8.230 nan 0.000 0.432 123 M N -0.739 119.076 119.600 0.359 0.000 2.117 123 M HA -0.280 4.200 4.480 0.001 0.000 0.262 123 M C 2.365 178.801 176.300 0.227 0.000 1.065 123 M CA 2.188 57.657 55.300 0.281 0.000 1.114 123 M CB -0.213 32.352 32.600 -0.058 0.000 1.361 123 M HN 0.307 nan 8.290 nan 0.000 0.408 124 K N 0.016 120.514 120.400 0.163 0.000 2.057 124 K HA -0.157 4.164 4.320 0.001 0.000 0.207 124 K C 1.726 178.424 176.600 0.163 0.000 1.049 124 K CA 1.589 57.965 56.287 0.148 0.000 0.931 124 K CB -0.202 32.364 32.500 0.110 0.000 0.714 124 K HN 0.447 nan 8.250 nan 0.000 0.440 125 A N 0.479 123.392 122.820 0.154 0.000 1.897 125 A HA -0.051 4.270 4.320 0.001 0.000 0.215 125 A C 2.207 179.872 177.584 0.134 0.000 1.181 125 A CA 1.330 53.424 52.037 0.095 0.000 0.620 125 A CB -0.494 18.568 19.000 0.104 0.000 0.821 125 A HN 0.161 nan 8.150 nan 0.000 0.443 126 V N -0.012 120.066 119.914 0.273 0.000 2.407 126 V HA -0.252 3.868 4.120 0.001 0.000 0.248 126 V C 2.994 179.422 176.094 0.557 0.000 1.055 126 V CA 1.952 64.507 62.300 0.426 0.000 1.049 126 V CB -1.150 31.025 31.823 0.586 0.000 0.662 126 V HN 0.599 nan 8.190 nan 0.000 0.455 127 A N 0.431 123.527 122.820 0.461 0.000 1.968 127 A HA -0.157 4.164 4.320 0.001 0.000 0.217 127 A C 2.411 180.211 177.584 0.360 0.000 1.169 127 A CA 2.195 54.450 52.037 0.364 0.000 0.638 127 A CB -0.596 18.585 19.000 0.301 0.000 0.812 127 A HN 0.629 nan 8.150 nan 0.000 0.446 128 T N -4.801 109.905 114.554 0.253 0.000 3.015 128 T HA 0.191 4.541 4.350 0.001 0.000 0.250 128 T C 1.407 176.147 174.700 0.067 0.000 1.057 128 T CA 1.033 63.234 62.100 0.167 0.000 1.066 128 T CB 0.268 69.197 68.868 0.102 0.000 0.959 128 T HN 0.021 nan 8.240 nan 0.000 0.488 129 V N 0.546 120.428 119.914 -0.053 0.000 2.806 129 V HA 0.627 4.747 4.120 0.001 0.000 0.239 129 V C 1.539 177.360 176.094 -0.456 0.000 1.113 129 V CA 0.887 63.006 62.300 -0.301 0.000 1.137 129 V CB -0.021 31.411 31.823 -0.651 0.000 0.865 129 V HN 0.952 nan 8.190 nan 0.000 0.482 130 G N -0.226 108.232 108.800 -0.570 0.000 2.315 130 G HA2 0.054 4.015 3.960 0.001 0.000 0.296 130 G HA3 0.054 4.015 3.960 0.001 0.000 0.296 130 G C -3.278 171.240 174.900 -0.636 0.000 1.289 130 G CA -0.819 43.495 45.100 -1.309 0.000 0.996 130 G HN 0.076 nan 8.290 nan 0.000 0.487 131 P HA 0.425 nan 4.420 nan 0.000 0.265 131 P C -0.211 177.086 177.300 -0.005 0.000 1.193 131 P CA 0.067 63.140 63.100 -0.045 0.000 0.765 131 P CB 0.441 32.158 31.700 0.029 0.000 0.823 132 I N 1.545 122.157 120.570 0.071 0.000 2.509 132 I HA 0.214 4.384 4.170 0.001 0.000 0.293 132 I C 0.403 176.577 176.117 0.095 0.000 1.020 132 I CA -0.569 60.789 61.300 0.096 0.000 1.088 132 I CB 1.631 39.681 38.000 0.082 0.000 1.267 132 I HN 0.168 nan 8.210 nan 0.000 0.430 133 S N 4.775 120.565 115.700 0.150 0.000 2.528 133 S HA 0.562 5.033 4.470 0.001 0.000 0.277 133 S C -0.021 174.592 174.600 0.022 0.000 1.297 133 S CA -0.509 57.754 58.200 0.106 0.000 1.052 133 S CB 1.011 64.333 63.200 0.203 0.000 0.917 133 S HN 0.490 nan 8.310 nan 0.000 0.492 134 V N -0.111 119.770 119.914 -0.055 0.000 3.114 134 V HA 0.996 5.117 4.120 0.001 0.000 0.308 134 V C -0.535 175.477 176.094 -0.137 0.000 1.168 134 V CA -1.349 60.890 62.300 -0.102 0.000 1.015 134 V CB 1.517 33.248 31.823 -0.153 0.000 1.050 134 V HN 0.880 nan 8.190 nan 0.000 0.433 135 A N 3.946 126.686 122.820 -0.133 0.000 2.317 135 A HA 0.973 5.293 4.320 0.001 0.000 0.327 135 A C -0.357 177.147 177.584 -0.135 0.000 1.178 135 A CA -0.628 51.325 52.037 -0.140 0.000 0.817 135 A CB 0.758 19.687 19.000 -0.118 0.000 1.189 135 A HN 1.769 nan 8.150 nan 0.000 0.489 136 I N -1.294 119.186 120.570 -0.150 0.000 3.042 136 I HA 0.573 4.744 4.170 0.001 0.000 0.310 136 I C -0.894 175.143 176.117 -0.133 0.000 1.117 136 I CA -1.009 60.205 61.300 -0.142 0.000 1.003 136 I CB 2.149 40.044 38.000 -0.175 0.000 1.228 136 I HN 0.439 nan 8.210 nan 0.000 0.443 137 D N 3.484 123.815 120.400 -0.115 0.000 2.374 137 D HA 0.444 5.084 4.640 0.001 0.000 0.240 137 D C 0.287 176.498 176.300 -0.148 0.000 1.229 137 D CA -0.144 53.811 54.000 -0.075 0.000 0.895 137 D CB 1.397 42.198 40.800 0.000 0.000 1.046 137 D HN 0.739 nan 8.370 nan 0.000 0.498 138 A N 2.989 125.641 122.820 -0.280 0.000 2.574 138 A HA 0.418 4.739 4.320 0.001 0.000 0.283 138 A C 1.401 178.866 177.584 -0.198 0.000 1.270 138 A CA -0.075 51.573 52.037 -0.649 0.000 0.945 138 A CB 0.158 18.525 19.000 -1.055 0.000 1.127 138 A HN 0.525 nan 8.150 nan 0.000 0.522 139 G N -0.590 108.179 108.800 -0.052 0.000 3.262 139 G HA2 0.231 4.191 3.960 0.001 0.000 0.228 139 G HA3 0.231 4.191 3.960 0.001 0.000 0.228 139 G C 0.304 175.114 174.900 -0.150 0.000 1.197 139 G CA -0.117 44.920 45.100 -0.105 0.000 0.819 139 G HN 0.624 nan 8.290 nan 0.000 0.531 140 H N -0.647 118.524 119.070 0.169 0.000 2.533 140 H HA 0.185 4.741 4.556 0.001 0.000 0.343 140 H C 0.794 176.317 175.328 0.325 0.000 1.160 140 H CA -0.476 55.710 56.048 0.231 0.000 1.218 140 H CB 2.288 32.204 29.762 0.257 0.000 1.566 140 H HN 0.222 nan 8.280 nan 0.000 0.522 141 E N 1.383 121.817 120.200 0.390 0.000 2.130 141 E HA -0.207 4.144 4.350 0.001 0.000 0.196 141 E C 1.739 178.679 176.600 0.566 0.000 0.998 141 E CA 2.079 58.738 56.400 0.431 0.000 0.806 141 E CB 0.098 29.986 29.700 0.314 0.000 0.738 141 E HN 0.627 nan 8.360 nan 0.000 0.459 142 S N -0.609 115.415 115.700 0.539 0.000 2.400 142 S HA -0.191 4.280 4.470 0.001 0.000 0.232 142 S C 1.928 176.973 174.600 0.742 0.000 1.025 142 S CA 1.022 59.579 58.200 0.595 0.000 0.993 142 S CB -0.640 62.885 63.200 0.542 0.000 0.808 142 S HN 0.421 nan 8.310 nan 0.000 0.478 143 F N 2.222 122.506 119.950 0.556 0.000 2.234 143 F HA 0.235 4.762 4.527 0.001 0.000 0.296 143 F C 1.915 178.052 175.800 0.562 0.000 1.089 143 F CA 0.712 58.894 58.000 0.303 0.000 1.343 143 F CB -0.257 38.817 39.000 0.125 0.000 1.040 143 F HN 0.098 nan 8.300 nan 0.000 0.498 144 L N -1.151 120.464 121.223 0.652 0.000 2.042 144 L HA -0.228 4.113 4.340 0.001 0.000 0.210 144 L C 1.855 178.918 176.870 0.321 0.000 1.076 144 L CA 1.322 56.467 54.840 0.509 0.000 0.749 144 L CB -0.772 41.413 42.059 0.209 0.000 0.893 144 L HN 0.067 nan 8.230 nan 0.000 0.432 145 F N -1.990 118.158 119.950 0.330 0.000 2.797 145 F HA 0.039 4.567 4.527 0.001 0.000 0.302 145 F C 0.911 176.729 175.800 0.030 0.000 1.130 145 F CA -0.686 57.414 58.000 0.166 0.000 1.387 145 F CB -0.452 38.633 39.000 0.141 0.000 1.107 145 F HN -0.063 nan 8.300 nan 0.000 0.577 146 Y N 2.080 122.387 120.300 0.011 0.000 2.717 146 Y HA 0.008 4.558 4.550 0.001 0.000 0.330 146 Y C 1.038 176.669 175.900 -0.448 0.000 1.217 146 Y CA 0.211 58.189 58.100 -0.204 0.000 1.506 146 Y CB 0.410 38.609 38.460 -0.434 0.000 1.268 146 Y HN -0.106 nan 8.280 nan 0.000 0.561 147 K N 3.749 123.407 120.400 -1.236 0.000 2.631 147 K HA 0.108 4.428 4.320 0.001 0.000 0.200 147 K C -0.710 175.276 176.600 -1.024 0.000 1.481 147 K CA 0.667 56.381 56.287 -0.955 0.000 1.087 147 K CB 0.602 32.827 32.500 -0.459 0.000 1.502 147 K HN 0.901 nan 8.250 nan 0.000 0.560 148 E N -1.026 118.583 120.200 -0.985 0.000 2.430 148 E HA 0.550 4.901 4.350 0.001 0.000 0.279 148 E C 0.021 176.487 176.600 -0.223 0.000 1.003 148 E CA -0.797 55.299 56.400 -0.507 0.000 0.801 148 E CB 1.859 31.394 29.700 -0.276 0.000 1.313 148 E HN 0.056 nan 8.360 nan 0.000 0.459 149 G N 0.465 109.235 108.800 -0.050 0.000 2.681 149 G HA2 -0.189 3.771 3.960 0.001 0.000 0.220 149 G HA3 -0.189 3.771 3.960 0.001 0.000 0.220 149 G C -0.588 174.422 174.900 0.183 0.000 1.353 149 G CA -0.313 44.814 45.100 0.045 0.000 0.872 149 G HN 0.614 nan 8.290 nan 0.000 0.557 150 I N 0.632 121.307 120.570 0.175 0.000 2.315 150 I HA 0.312 4.483 4.170 0.001 0.000 0.291 150 I C 0.276 176.598 176.117 0.341 0.000 1.006 150 I CA -0.551 60.884 61.300 0.226 0.000 1.265 150 I CB 1.341 39.453 38.000 0.186 0.000 1.387 150 I HN 0.542 nan 8.210 nan 0.000 0.475 151 Y N 7.644 128.095 120.300 0.252 0.000 2.402 151 Y HA 0.262 4.812 4.550 0.001 0.000 0.333 151 Y C -1.069 175.049 175.900 0.363 0.000 1.076 151 Y CA 0.003 58.281 58.100 0.296 0.000 1.299 151 Y CB 0.487 39.019 38.460 0.119 0.000 1.197 151 Y HN 0.454 nan 8.280 nan 0.000 0.517 152 F N 6.503 126.220 119.950 -0.389 0.000 2.557 152 F HA 0.374 4.901 4.527 0.001 0.000 0.316 152 F C -1.629 173.932 175.800 -0.398 0.000 1.141 152 F CA -0.782 56.968 58.000 -0.416 0.000 0.922 152 F CB 1.357 40.165 39.000 -0.320 0.000 1.194 152 F HN 0.498 nan 8.300 nan 0.000 0.443 153 E N 8.669 128.372 120.200 -0.830 0.000 2.186 153 E HA 0.458 4.808 4.350 0.001 0.000 0.255 153 E C -2.277 173.920 176.600 -0.671 0.000 0.881 153 E CA -2.826 53.204 56.400 -0.616 0.000 0.752 153 E CB 1.584 30.973 29.700 -0.519 0.000 1.176 153 E HN 0.283 nan 8.360 nan 0.000 0.421 154 P HA -0.146 nan 4.420 nan 0.000 0.218 154 P C 0.360 177.557 177.300 -0.171 0.000 1.146 154 P CA 1.045 64.001 63.100 -0.239 0.000 0.813 154 P CB 0.434 32.158 31.700 0.039 0.000 0.778 155 D N -1.490 118.785 120.400 -0.208 0.000 2.340 155 D HA 0.001 4.641 4.640 0.001 0.000 0.220 155 D C 0.046 176.245 176.300 -0.169 0.000 1.039 155 D CA -0.228 53.708 54.000 -0.106 0.000 0.866 155 D CB -0.590 40.233 40.800 0.039 0.000 0.913 155 D HN 0.010 nan 8.370 nan 0.000 0.523 156 c N 0.362 118.753 118.600 -0.348 0.000 2.657 156 c HA 0.290 4.861 4.570 0.001 0.000 0.420 156 c C 0.687 174.728 174.090 -0.083 0.000 1.323 156 c CA -0.194 55.974 56.329 -0.268 0.000 1.894 156 c CB -0.185 42.045 42.510 -0.467 0.000 2.681 156 c HN 0.292 nan 8.230 nan 0.000 0.613 157 S N 2.182 117.881 115.700 -0.001 0.000 2.541 157 S HA 0.310 4.781 4.470 0.001 0.000 0.283 157 S C 0.693 175.283 174.600 -0.018 0.000 1.196 157 S CA -0.424 57.781 58.200 0.010 0.000 1.062 157 S CB 1.221 64.441 63.200 0.033 0.000 1.009 157 S HN 0.822 nan 8.310 nan 0.000 0.502 158 S N 2.768 118.468 115.700 -0.000 0.000 2.540 158 S HA 0.234 4.705 4.470 0.001 0.000 0.218 158 S C 0.839 175.438 174.600 -0.001 0.000 0.977 158 S CA -0.231 57.971 58.200 0.003 0.000 0.918 158 S CB 0.054 63.271 63.200 0.030 0.000 0.806 158 S HN 0.685 nan 8.310 nan 0.000 0.496 159 E N 0.809 121.007 120.200 -0.003 0.000 2.536 159 E HA 0.165 4.516 4.350 0.001 0.000 0.220 159 E C -0.715 175.876 176.600 -0.016 0.000 0.876 159 E CA 0.283 56.679 56.400 -0.008 0.000 1.190 159 E CB 0.519 30.219 29.700 0.000 0.000 1.191 159 E HN 0.267 nan 8.360 nan 0.000 0.557 160 D N 1.297 121.689 120.400 -0.013 0.000 2.472 160 D HA 0.264 4.904 4.640 0.001 0.000 0.234 160 D C -0.342 175.941 176.300 -0.027 0.000 1.088 160 D CA -0.249 53.740 54.000 -0.019 0.000 0.882 160 D CB 0.847 41.639 40.800 -0.012 0.000 1.037 160 D HN -0.066 nan 8.370 nan 0.000 0.520 161 M N 1.507 121.083 119.600 -0.041 0.000 2.300 161 M HA 0.173 4.653 4.480 0.001 0.000 0.348 161 M C 0.627 176.901 176.300 -0.043 0.000 1.151 161 M CA -0.492 54.778 55.300 -0.051 0.000 1.046 161 M CB 1.384 33.943 32.600 -0.068 0.000 1.647 161 M HN 0.042 nan 8.290 nan 0.000 0.451 162 D N -0.782 119.599 120.400 -0.032 0.000 2.503 162 D HA 0.080 4.720 4.640 0.001 0.000 0.218 162 D C -0.316 176.024 176.300 0.067 0.000 1.183 162 D CA 0.051 54.049 54.000 -0.004 0.000 0.827 162 D CB 0.082 40.867 40.800 -0.024 0.000 1.034 162 D HN 0.659 nan 8.370 nan 0.000 0.510 163 H N -0.883 118.125 119.070 -0.103 0.000 2.974 163 H HA 0.560 5.117 4.556 0.001 0.000 0.366 163 H C -1.196 174.068 175.328 -0.107 0.000 1.155 163 H CA -0.918 55.070 56.048 -0.099 0.000 1.186 163 H CB 2.298 31.941 29.762 -0.199 0.000 1.799 163 H HN 0.083 nan 8.280 nan 0.000 0.541 164 G N 2.986 111.591 108.800 -0.324 0.000 2.416 164 G HA2 0.528 4.488 3.960 0.001 0.000 0.324 164 G HA3 0.528 4.488 3.960 0.001 0.000 0.324 164 G C -0.441 174.156 174.900 -0.505 0.000 1.194 164 G CA -0.109 44.809 45.100 -0.305 0.000 0.922 164 G HN 0.548 nan 8.290 nan 0.000 0.467 165 V N 0.119 119.803 119.914 -0.383 0.000 3.087 165 V HA 0.875 4.995 4.120 0.001 0.000 0.311 165 V C -1.232 174.766 176.094 -0.159 0.000 1.333 165 V CA -1.294 60.802 62.300 -0.340 0.000 1.054 165 V CB 1.605 33.201 31.823 -0.377 0.000 1.123 165 V HN 0.780 nan 8.190 nan 0.000 0.473 166 L N 0.398 121.558 121.223 -0.105 0.000 2.439 166 L HA 0.752 5.092 4.340 0.001 0.000 0.270 166 L C -0.905 175.995 176.870 0.049 0.000 0.972 166 L CA -0.294 54.539 54.840 -0.012 0.000 0.836 166 L CB 1.842 43.908 42.059 0.013 0.000 1.255 166 L HN 0.611 nan 8.230 nan 0.000 0.404 167 V N 5.923 125.879 119.914 0.071 0.000 2.408 167 V HA 0.169 4.289 4.120 0.001 0.000 0.267 167 V C 0.968 177.214 176.094 0.254 0.000 1.047 167 V CA 0.250 62.648 62.300 0.163 0.000 0.937 167 V CB 1.303 33.175 31.823 0.082 0.000 0.999 167 V HN 0.688 nan 8.190 nan 0.000 0.472 168 V N 2.374 122.484 119.914 0.327 0.000 3.621 168 V HA 0.789 4.910 4.120 0.001 0.000 0.285 168 V C 0.670 176.984 176.094 0.366 0.000 1.346 168 V CA 0.870 63.400 62.300 0.382 0.000 1.104 168 V CB -0.187 31.857 31.823 0.369 0.000 0.913 168 V HN 0.997 nan 8.190 nan 0.000 0.432 169 G N -0.119 108.876 108.800 0.327 0.000 2.323 169 G HA2 0.508 4.469 3.960 0.001 0.000 0.291 169 G HA3 0.508 4.469 3.960 0.001 0.000 0.291 169 G C -1.572 173.483 174.900 0.259 0.000 1.278 169 G CA -0.130 45.028 45.100 0.097 0.000 0.860 169 G HN 1.047 nan 8.290 nan 0.000 0.504 170 Y N -2.474 117.837 120.300 0.018 0.000 2.656 170 Y HA 0.886 5.436 4.550 0.001 0.000 0.334 170 Y C 0.245 175.871 175.900 -0.457 0.000 1.179 170 Y CA -0.655 57.332 58.100 -0.188 0.000 1.050 170 Y CB 1.112 39.393 38.460 -0.298 0.000 1.308 170 Y HN 1.866 nan 8.280 nan 0.000 0.456 171 G N 0.311 108.677 108.800 -0.722 0.000 2.494 171 G HA2 0.589 4.550 3.960 0.001 0.000 0.308 171 G HA3 0.589 4.550 3.960 0.001 0.000 0.308 171 G C -2.149 172.228 174.900 -0.872 0.000 1.263 171 G CA -0.430 44.183 45.100 -0.812 0.000 0.840 171 G HN 1.292 nan 8.290 nan 0.000 0.479 172 F N -0.799 118.914 119.950 -0.394 0.000 2.654 172 F HA 0.837 5.365 4.527 0.001 0.000 0.308 172 F C -0.999 174.898 175.800 0.161 0.000 1.108 172 F CA -1.137 56.810 58.000 -0.090 0.000 0.957 172 F CB 2.010 40.953 39.000 -0.095 0.000 1.309 172 F HN 0.681 nan 8.300 nan 0.000 0.446 173 E N 0.858 121.291 120.200 0.388 0.000 2.274 173 E HA 0.397 4.747 4.350 0.001 0.000 0.269 173 E C -1.615 175.132 176.600 0.244 0.000 0.891 173 E CA -1.058 55.503 56.400 0.269 0.000 0.784 173 E CB 1.845 31.645 29.700 0.166 0.000 1.225 173 E HN 0.518 nan 8.360 nan 0.000 0.412 174 S N 2.666 118.502 115.700 0.226 0.000 2.457 174 S HA 0.170 4.640 4.470 0.001 0.000 0.294 174 S C -0.287 174.358 174.600 0.075 0.000 1.201 174 S CA 0.184 58.460 58.200 0.126 0.000 1.112 174 S CB 0.344 63.601 63.200 0.095 0.000 1.018 174 S HN 0.518 nan 8.310 nan 0.000 0.511 175 T N 2.677 117.263 114.554 0.054 0.000 2.773 175 T HA 0.264 4.614 4.350 0.001 0.000 0.278 175 T C 1.260 175.963 174.700 0.006 0.000 1.011 175 T CA -0.916 61.202 62.100 0.030 0.000 1.014 175 T CB 1.035 69.925 68.868 0.036 0.000 1.293 175 T HN 0.478 nan 8.240 nan 0.000 0.554 176 E N 1.090 121.290 120.200 -0.001 0.000 2.048 176 E HA -0.171 4.180 4.350 0.001 0.000 0.202 176 E C 1.895 178.481 176.600 -0.023 0.000 1.021 176 E CA 1.916 58.309 56.400 -0.011 0.000 0.825 176 E CB -0.095 29.599 29.700 -0.010 0.000 0.756 176 E HN 0.583 nan 8.360 nan 0.000 0.454 177 S N -0.275 115.404 115.700 -0.035 0.000 2.605 177 S HA 0.007 4.477 4.470 0.001 0.000 0.217 177 S C 0.010 174.573 174.600 -0.061 0.000 0.958 177 S CA 0.328 58.494 58.200 -0.056 0.000 0.919 177 S CB 0.128 63.277 63.200 -0.085 0.000 0.780 177 S HN 0.186 nan 8.310 nan 0.000 0.507 178 D N 0.637 121.011 120.400 -0.044 0.000 3.077 178 D HA -0.112 4.529 4.640 0.001 0.000 0.212 178 D C -1.271 174.994 176.300 -0.059 0.000 1.125 178 D CA 1.007 54.979 54.000 -0.047 0.000 0.970 178 D CB -1.583 39.184 40.800 -0.055 0.000 1.110 178 D HN 0.548 nan 8.370 nan 0.000 0.419 179 D N 0.536 120.896 120.400 -0.067 0.000 2.467 179 D HA 0.229 4.870 4.640 0.001 0.000 0.220 179 D C 0.877 177.170 176.300 -0.012 0.000 1.103 179 D CA -0.223 53.727 54.000 -0.083 0.000 0.886 179 D CB 0.337 41.035 40.800 -0.170 0.000 1.025 179 D HN 0.275 nan 8.370 nan 0.000 0.514 180 N N 0.784 119.493 118.700 0.015 0.000 2.227 180 N HA 0.013 4.753 4.740 0.001 0.000 0.196 180 N C -0.022 175.583 175.510 0.159 0.000 1.142 180 N CA -0.065 53.042 53.050 0.096 0.000 0.887 180 N CB 1.125 39.659 38.487 0.078 0.000 1.022 180 N HN 0.027 nan 8.380 nan 0.000 0.500 181 K N 1.078 121.517 120.400 0.065 0.000 2.138 181 K HA 0.321 4.642 4.320 0.001 0.000 0.263 181 K C -1.336 175.274 176.600 0.016 0.000 0.965 181 K CA -0.599 55.673 56.287 -0.025 0.000 0.868 181 K CB 1.151 33.562 32.500 -0.148 0.000 1.083 181 K HN 0.032 nan 8.250 nan 0.000 0.443 182 Y N -1.664 118.589 120.300 -0.078 0.000 2.588 182 Y HA 0.520 5.071 4.550 0.001 0.000 0.343 182 Y C -1.545 174.297 175.900 -0.096 0.000 1.065 182 Y CA -1.686 56.389 58.100 -0.042 0.000 1.038 182 Y CB 0.640 39.154 38.460 0.090 0.000 1.297 182 Y HN 0.497 nan 8.280 nan 0.000 0.467 183 W N 2.787 124.318 121.300 0.383 0.000 2.365 183 W HA 0.563 5.223 4.660 0.001 0.000 0.316 183 W C -0.845 175.943 176.519 0.449 0.000 1.164 183 W CA -0.793 56.755 57.345 0.337 0.000 1.204 183 W CB 1.627 31.243 29.460 0.259 0.000 1.213 183 W HN 0.503 nan 8.180 nan 0.000 0.539 184 L N 5.039 126.655 121.223 0.655 0.000 2.261 184 L HA 0.521 4.862 4.340 0.001 0.000 0.289 184 L C -0.763 176.380 176.870 0.455 0.000 1.059 184 L CA -0.347 54.804 54.840 0.518 0.000 0.816 184 L CB 0.259 42.552 42.059 0.390 0.000 1.191 184 L HN 0.188 nan 8.230 nan 0.000 0.431 185 V N 5.546 125.699 119.914 0.398 0.000 2.448 185 V HA 0.396 4.516 4.120 0.001 0.000 0.295 185 V C -0.011 176.137 176.094 0.090 0.000 1.025 185 V CA -0.901 61.544 62.300 0.242 0.000 0.859 185 V CB 1.667 33.586 31.823 0.160 0.000 0.988 185 V HN 0.680 nan 8.190 nan 0.000 0.431 186 K N 3.985 124.316 120.400 -0.115 0.000 2.276 186 K HA 0.311 4.632 4.320 0.001 0.000 0.285 186 K C -0.201 176.165 176.600 -0.390 0.000 1.062 186 K CA -0.337 55.570 56.287 -0.633 0.000 0.918 186 K CB 0.605 32.871 32.500 -0.390 0.000 1.055 186 K HN 0.709 nan 8.250 nan 0.000 0.477 187 N N 0.701 119.148 118.700 -0.422 0.000 2.491 187 N HA 0.206 4.947 4.740 0.001 0.000 0.279 187 N C -0.742 174.556 175.510 -0.354 0.000 1.236 187 N CA -0.486 52.310 53.050 -0.423 0.000 0.982 187 N CB 1.364 39.493 38.487 -0.597 0.000 1.194 187 N HN 0.517 nan 8.380 nan 0.000 0.582 188 S N -0.355 115.127 115.700 -0.364 0.000 2.558 188 S HA 0.294 4.765 4.470 0.001 0.000 0.238 188 S C -0.641 173.906 174.600 -0.088 0.000 1.183 188 S CA -0.669 57.335 58.200 -0.327 0.000 1.185 188 S CB -0.581 62.296 63.200 -0.538 0.000 1.003 188 S HN 0.532 nan 8.310 nan 0.000 0.478 189 W N 2.007 123.115 121.300 -0.320 0.000 2.771 189 W HA 0.621 5.282 4.660 0.001 0.000 0.412 189 W C 1.045 177.483 176.519 -0.134 0.000 0.965 189 W CA -0.571 56.597 57.345 -0.295 0.000 2.045 189 W CB -0.139 29.022 29.460 -0.497 0.000 1.176 189 W HN 0.781 nan 8.180 nan 0.000 0.634 190 G N 0.770 109.617 108.800 0.079 0.000 2.758 190 G HA2 -0.268 3.693 3.960 0.001 0.000 0.686 190 G HA3 -0.268 3.693 3.960 0.001 0.000 0.686 190 G C 0.585 175.575 174.900 0.149 0.000 1.389 190 G CA -0.354 44.797 45.100 0.086 0.000 0.845 190 G HN 0.241 nan 8.290 nan 0.000 0.572 191 E N 0.123 120.394 120.200 0.119 0.000 2.418 191 E HA -0.036 4.315 4.350 0.001 0.000 0.197 191 E C 2.115 178.798 176.600 0.139 0.000 1.026 191 E CA 1.201 57.682 56.400 0.134 0.000 0.862 191 E CB 0.139 29.899 29.700 0.102 0.000 0.799 191 E HN 0.730 nan 8.360 nan 0.000 0.518 192 E N 0.153 120.437 120.200 0.140 0.000 2.112 192 E HA -0.111 4.239 4.350 0.001 0.000 0.190 192 E C 0.452 177.129 176.600 0.129 0.000 0.979 192 E CA 0.119 56.584 56.400 0.108 0.000 0.814 192 E CB -0.032 29.715 29.700 0.078 0.000 0.762 192 E HN 0.184 nan 8.360 nan 0.000 0.460 193 W N 1.935 123.262 121.300 0.045 0.000 2.181 193 W HA 0.226 4.887 4.660 0.001 0.000 0.335 193 W C 1.086 177.635 176.519 0.050 0.000 1.310 193 W CA 1.618 58.999 57.345 0.059 0.000 1.226 193 W CB 0.288 29.846 29.460 0.164 0.000 1.155 193 W HN 0.316 nan 8.180 nan 0.000 0.565 194 G N 4.335 112.441 108.800 -1.157 0.000 2.528 194 G HA2 -0.356 3.604 3.960 0.001 0.000 0.262 194 G HA3 -0.356 3.604 3.960 0.001 0.000 0.262 194 G C -0.385 174.272 174.900 -0.405 0.000 1.200 194 G CA 0.180 44.608 45.100 -1.119 0.000 0.951 194 G HN 0.975 nan 8.290 nan 0.000 0.566 195 M N 2.184 121.709 119.600 -0.125 0.000 2.495 195 M HA 0.480 4.961 4.480 0.001 0.000 0.346 195 M C 1.216 177.575 176.300 0.099 0.000 1.251 195 M CA 1.026 56.312 55.300 -0.025 0.000 1.249 195 M CB -0.563 32.066 32.600 0.047 0.000 1.229 195 M HN 2.557 nan 8.290 nan 0.000 0.450 196 G N 2.340 111.183 108.800 0.072 0.000 2.225 196 G HA2 -0.247 3.713 3.960 0.001 0.000 0.267 196 G HA3 -0.247 3.713 3.960 0.001 0.000 0.267 196 G C 0.749 175.806 174.900 0.262 0.000 1.024 196 G CA 0.359 45.548 45.100 0.149 0.000 0.784 196 G HN 1.546 nan 8.290 nan 0.000 0.507 197 G N -2.776 106.175 108.800 0.253 0.000 2.176 197 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 197 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 197 G C 0.291 175.305 174.900 0.191 0.000 0.979 197 G CA 0.849 46.126 45.100 0.295 0.000 0.641 197 G HN 1.266 nan 8.290 nan 0.000 0.530 198 Y N -1.263 119.148 120.300 0.184 0.000 2.534 198 Y HA 0.693 5.243 4.550 0.001 0.000 0.329 198 Y C 0.303 176.274 175.900 0.119 0.000 1.154 198 Y CA -0.501 57.690 58.100 0.150 0.000 1.192 198 Y CB 2.377 40.889 38.460 0.086 0.000 1.275 198 Y HN 0.379 nan 8.280 nan 0.000 0.491 199 V N 2.584 122.601 119.914 0.172 0.000 2.686 199 V HA 0.462 4.583 4.120 0.001 0.000 0.306 199 V C -1.550 174.524 176.094 -0.034 0.000 1.065 199 V CA -1.125 61.060 62.300 -0.191 0.000 0.894 199 V CB 1.726 33.251 31.823 -0.498 0.000 1.004 199 V HN 0.716 nan 8.190 nan 0.000 0.424 200 K N 7.589 127.952 120.400 -0.063 0.000 2.284 200 K HA 0.559 4.879 4.320 0.001 0.000 0.287 200 K C -0.387 176.326 176.600 0.189 0.000 1.081 200 K CA -0.071 56.240 56.287 0.040 0.000 0.910 200 K CB 0.990 33.277 32.500 -0.354 0.000 1.088 200 K HN 0.653 nan 8.250 nan 0.000 0.478 201 M N 2.148 121.978 119.600 0.383 0.000 2.318 201 M HA 0.330 4.811 4.480 0.001 0.000 0.347 201 M C 0.194 176.825 176.300 0.551 0.000 1.175 201 M CA -0.901 54.705 55.300 0.510 0.000 1.075 201 M CB 1.684 34.608 32.600 0.541 0.000 1.614 201 M HN 0.606 nan 8.290 nan 0.000 0.456 202 A N 3.149 126.273 122.820 0.507 0.000 2.546 202 A HA 0.147 4.467 4.320 0.001 0.000 0.243 202 A C -0.089 177.709 177.584 0.356 0.000 1.063 202 A CA 0.326 52.553 52.037 0.315 0.000 0.757 202 A CB 0.005 19.060 19.000 0.092 0.000 0.991 202 A HN 0.834 nan 8.150 nan 0.000 0.503 203 K N 1.853 122.313 120.400 0.101 0.000 2.259 203 K HA 0.373 4.694 4.320 0.001 0.000 0.252 203 K C -0.852 175.718 176.600 -0.049 0.000 0.936 203 K CA -0.528 55.680 56.287 -0.132 0.000 0.810 203 K CB 0.775 32.784 32.500 -0.818 0.000 1.143 203 K HN 0.712 nan 8.250 nan 0.000 0.427 204 D N 2.720 123.147 120.400 0.044 0.000 2.723 204 D HA -0.166 4.475 4.640 0.001 0.000 0.236 204 D C -0.818 175.517 176.300 0.058 0.000 1.138 204 D CA 0.868 54.892 54.000 0.041 0.000 0.676 204 D CB -0.514 40.252 40.800 -0.058 0.000 1.069 204 D HN 0.622 nan 8.370 nan 0.000 0.430 205 R N 0.351 120.932 120.500 0.135 0.000 2.983 205 R HA 0.255 4.595 4.340 0.001 0.000 0.300 205 R C 0.274 176.703 176.300 0.215 0.000 1.367 205 R CA -0.693 55.488 56.100 0.135 0.000 1.564 205 R CB 0.654 31.019 30.300 0.109 0.000 1.314 205 R HN 0.059 nan 8.270 nan 0.000 0.622 206 R N 1.626 122.224 120.500 0.163 0.000 3.333 206 R HA -0.243 4.098 4.340 0.001 0.000 0.256 206 R C -0.377 176.035 176.300 0.187 0.000 1.010 206 R CA 0.684 56.877 56.100 0.156 0.000 0.680 206 R CB -1.483 28.898 30.300 0.135 0.000 1.102 206 R HN 0.718 nan 8.270 nan 0.000 0.440 207 N N 0.267 119.099 118.700 0.220 0.000 2.727 207 N HA -0.226 4.515 4.740 0.001 0.000 0.251 207 N C -0.379 175.265 175.510 0.224 0.000 1.040 207 N CA 1.394 54.570 53.050 0.211 0.000 0.712 207 N CB -0.867 37.697 38.487 0.129 0.000 0.912 207 N HN 0.612 nan 8.380 nan 0.000 0.545 208 H N 0.651 119.835 119.070 0.190 0.000 3.125 208 H HA 0.182 4.738 4.556 0.001 0.000 0.310 208 H C 1.203 176.600 175.328 0.115 0.000 0.980 208 H CA 1.467 57.608 56.048 0.156 0.000 1.422 208 H CB -0.043 29.865 29.762 0.243 0.000 1.432 208 H HN 0.447 nan 8.280 nan 0.000 0.577 209 c N 3.231 121.647 118.600 -0.307 0.000 4.400 209 c HA -0.171 4.400 4.570 0.001 0.000 0.275 209 c C 1.747 175.778 174.090 -0.098 0.000 1.391 209 c CA 1.217 57.394 56.329 -0.254 0.000 1.816 209 c CB -2.238 40.086 42.510 -0.310 0.000 1.404 209 c HN 1.533 nan 8.230 nan 0.000 0.754 210 G N -0.591 108.186 108.800 -0.037 0.000 2.136 210 G HA2 -0.346 3.614 3.960 0.001 0.000 0.242 210 G HA3 -0.346 3.614 3.960 0.001 0.000 0.242 210 G C 0.561 175.431 174.900 -0.050 0.000 0.989 210 G CA 0.514 45.597 45.100 -0.028 0.000 0.682 210 G HN 0.937 nan 8.290 nan 0.000 0.522 211 I N 0.157 120.697 120.570 -0.050 0.000 2.248 211 I HA -0.037 4.133 4.170 0.001 0.000 0.248 211 I C 2.499 178.506 176.117 -0.183 0.000 1.107 211 I CA 2.296 63.512 61.300 -0.141 0.000 1.373 211 I CB 0.002 37.889 38.000 -0.189 0.000 1.055 211 I HN 0.426 nan 8.210 nan 0.000 0.418 212 A N -1.195 121.560 122.820 -0.108 0.000 2.345 212 A HA 0.126 4.446 4.320 0.001 0.000 0.225 212 A C 1.994 179.555 177.584 -0.039 0.000 1.243 212 A CA 0.455 52.439 52.037 -0.088 0.000 0.875 212 A CB -0.229 18.759 19.000 -0.020 0.000 0.929 212 A HN 0.390 nan 8.150 nan 0.000 0.502 213 S N -0.359 115.317 115.700 -0.039 0.000 2.496 213 S HA 0.331 4.801 4.470 0.001 0.000 0.224 213 S C 0.983 175.562 174.600 -0.034 0.000 0.996 213 S CA 0.748 58.933 58.200 -0.025 0.000 0.927 213 S CB 0.241 63.427 63.200 -0.023 0.000 0.774 213 S HN 0.888 nan 8.310 nan 0.000 0.524 214 A N 0.906 123.695 122.820 -0.052 0.000 3.339 214 A HA 0.719 5.040 4.320 0.001 0.000 0.219 214 A C -0.108 177.443 177.584 -0.056 0.000 0.974 214 A CA -0.387 51.613 52.037 -0.061 0.000 1.050 214 A CB -0.019 18.927 19.000 -0.090 0.000 1.271 214 A HN 0.303 nan 8.150 nan 0.000 0.565 215 A N 0.909 123.712 122.820 -0.027 0.000 2.306 215 A HA 0.907 5.228 4.320 0.001 0.000 0.314 215 A C 0.382 178.007 177.584 0.067 0.000 1.164 215 A CA 0.307 52.344 52.037 0.000 0.000 0.822 215 A CB 0.550 19.536 19.000 -0.024 0.000 1.130 215 A HN 1.850 nan 8.150 nan 0.000 0.496 216 S N 0.291 116.069 115.700 0.130 0.000 2.611 216 S HA 0.785 5.256 4.470 0.001 0.000 0.268 216 S C -1.056 173.713 174.600 0.281 0.000 1.156 216 S CA -0.545 57.761 58.200 0.177 0.000 0.817 216 S CB 0.781 64.085 63.200 0.173 0.000 1.122 216 S HN 1.804 nan 8.310 nan 0.000 0.466 217 Y N -2.024 118.325 120.300 0.081 0.000 2.571 217 Y HA 0.874 5.425 4.550 0.001 0.000 0.341 217 Y C -3.361 172.287 175.900 -0.419 0.000 1.076 217 Y CA -2.561 55.446 58.100 -0.155 0.000 1.029 217 Y CB 1.069 39.472 38.460 -0.095 0.000 1.308 217 Y HN 0.567 nan 8.280 nan 0.000 0.461 218 P HA 0.157 nan 4.420 nan 0.000 0.279 218 P C -0.522 176.685 177.300 -0.155 0.000 1.239 218 P CA -0.200 62.485 63.100 -0.692 0.000 0.789 218 P CB 1.432 32.640 31.700 -0.820 0.000 0.933 219 T N 0.086 114.567 114.554 -0.121 0.000 2.727 219 T HA 0.480 4.831 4.350 0.001 0.000 0.298 219 T C 0.482 175.169 174.700 -0.022 0.000 0.942 219 T CA -0.566 61.518 62.100 -0.026 0.000 0.997 219 T CB 0.074 68.905 68.868 -0.061 0.000 0.917 219 T HN 0.368 nan 8.240 nan 0.000 0.487 220 V N 0.000 119.912 119.914 -0.004 0.000 2.409 220 V HA 0.000 4.120 4.120 0.001 0.000 0.244 220 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 220 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556