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 1mie_1_H DATA FIRST_RESID 5 DATA SEQUENCE QQPGAELVKP GASVKLScXX XXXXXXXXWI NWVKQRPGQG LEWIGNVPGS DATA SEQUENCE SSTNYNEKFK NKATLTVDTS SSTAYMQLTS DDSAFYYcVR XXXXXXPYWG DATA SEQUENCE QGTLVTVSAA KTTAPSVYPL APVXXXXXXX XSSVTLGcLV KGYFPEPVTL DATA SEQUENCE XXTWXXXNSG SLSSGXVHTF PAVLQSXXDL YTLSSSVTVT SSXTWPXSQS DATA SEQUENCE ITXcNVAHPA SSTKVDKKIX XEPR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 5 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 6 Q N 0.953 120.745 119.800 -0.014 0.000 2.389 6 Q HA 0.775 5.115 4.340 -0.000 0.000 0.277 6 Q C -2.671 173.341 176.000 0.019 0.000 1.082 6 Q CA -2.115 53.686 55.803 -0.003 0.000 0.810 6 Q CB 2.911 31.651 28.738 0.004 0.000 1.374 6 Q HN 0.176 nan 8.270 nan 0.000 0.422 7 P HA -0.087 nan 4.420 nan 0.000 0.267 7 P C 0.400 177.716 177.300 0.027 0.000 1.200 7 P CA 0.438 63.549 63.100 0.018 0.000 0.772 7 P CB 0.761 32.470 31.700 0.016 0.000 0.855 8 G N 1.862 110.667 108.800 0.008 0.000 2.422 8 G HA2 0.112 4.071 3.960 -0.000 0.000 0.218 8 G HA3 0.112 4.071 3.960 -0.000 0.000 0.218 8 G C 0.456 175.358 174.900 0.004 0.000 1.146 8 G CA 0.955 46.063 45.100 0.014 0.000 0.769 8 G HN 0.879 nan 8.290 nan 0.000 0.547 9 A N -1.144 121.655 122.820 -0.035 0.000 2.587 9 A HA 0.742 5.061 4.320 -0.000 0.000 0.293 9 A C -1.544 176.015 177.584 -0.041 0.000 1.087 9 A CA -0.611 51.391 52.037 -0.058 0.000 0.692 9 A CB 1.647 20.570 19.000 -0.127 0.000 1.291 9 A HN -0.003 nan 8.150 nan 0.000 0.407 10 E N 0.882 121.061 120.200 -0.035 0.000 2.317 10 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 10 E C -1.870 174.725 176.600 -0.009 0.000 0.899 10 E CA -0.400 55.992 56.400 -0.013 0.000 0.814 10 E CB 1.786 31.488 29.700 0.004 0.000 1.296 10 E HN 0.542 nan 8.360 nan 0.000 0.404 11 L N 4.236 125.463 121.223 0.007 0.000 2.397 11 L HA 0.226 4.566 4.340 -0.000 0.000 0.263 11 L C -1.031 175.874 176.870 0.058 0.000 1.136 11 L CA -0.473 54.394 54.840 0.045 0.000 1.019 11 L CB 0.384 42.495 42.059 0.086 0.000 1.352 11 L HN 0.173 nan 8.230 nan 0.000 0.420 12 V N 3.804 123.746 119.914 0.047 0.000 2.498 12 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 12 V C 0.715 176.841 176.094 0.053 0.000 1.048 12 V CA -0.808 61.516 62.300 0.039 0.000 0.967 12 V CB 0.788 32.623 31.823 0.019 0.000 0.988 12 V HN 0.550 nan 8.190 nan 0.000 0.473 13 K N 5.630 126.057 120.400 0.045 0.000 2.295 13 K HA 0.244 4.564 4.320 -0.000 0.000 0.270 13 K C -2.284 174.336 176.600 0.034 0.000 1.011 13 K CA -1.343 54.970 56.287 0.044 0.000 0.953 13 K CB 0.501 33.021 32.500 0.033 0.000 0.956 13 K HN 0.480 nan 8.250 nan 0.000 0.477 14 P HA -0.085 nan 4.420 nan 0.000 0.263 14 P C 0.527 177.838 177.300 0.017 0.000 1.195 14 P CA 0.715 63.832 63.100 0.028 0.000 0.762 14 P CB 0.802 32.519 31.700 0.027 0.000 0.799 15 G N 2.157 110.965 108.800 0.013 0.000 2.317 15 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 15 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 15 G C 0.500 175.400 174.900 0.001 0.000 1.042 15 G CA 0.198 45.301 45.100 0.006 0.000 0.623 15 G HN 0.857 nan 8.290 nan 0.000 0.509 16 A N 0.109 122.931 122.820 0.004 0.000 2.325 16 A HA 0.758 5.078 4.320 -0.000 0.000 0.260 16 A C 0.808 178.386 177.584 -0.009 0.000 1.133 16 A CA 1.372 53.408 52.037 -0.001 0.000 0.801 16 A CB 0.308 19.311 19.000 0.005 0.000 1.092 16 A HN 1.339 nan 8.150 nan 0.000 0.504 17 S N -2.375 113.314 115.700 -0.017 0.000 2.671 17 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 17 S C -1.012 173.567 174.600 -0.035 0.000 1.116 17 S CA -0.475 57.706 58.200 -0.032 0.000 0.912 17 S CB 1.707 64.884 63.200 -0.037 0.000 1.130 17 S HN 1.377 nan 8.310 nan 0.000 0.501 18 V N 1.276 121.155 119.914 -0.058 0.000 2.851 18 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 18 V C -1.534 174.517 176.094 -0.072 0.000 1.129 18 V CA -0.667 61.599 62.300 -0.056 0.000 0.932 18 V CB 1.907 33.694 31.823 -0.060 0.000 1.024 18 V HN 0.839 nan 8.190 nan 0.000 0.426 19 K N 6.722 127.103 120.400 -0.032 0.000 2.334 19 K HA 0.604 4.924 4.320 -0.000 0.000 0.265 19 K C -1.096 175.535 176.600 0.052 0.000 1.039 19 K CA -0.529 55.756 56.287 -0.003 0.000 0.920 19 K CB 0.756 33.267 32.500 0.017 0.000 1.160 19 K HN 0.701 nan 8.250 nan 0.000 0.451 20 L N 2.903 124.144 121.223 0.030 0.000 2.334 20 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 20 L C 0.409 177.407 176.870 0.213 0.000 1.075 20 L CA -0.670 54.230 54.840 0.101 0.000 0.804 20 L CB 1.553 43.659 42.059 0.077 0.000 1.174 20 L HN 0.640 nan 8.230 nan 0.000 0.438 21 S N 1.083 116.866 115.700 0.139 0.000 2.648 21 S HA 0.720 5.190 4.470 -0.000 0.000 0.305 21 S C -0.638 173.915 174.600 -0.079 0.000 1.094 21 S CA -0.700 57.452 58.200 -0.081 0.000 0.983 21 S CB 2.154 65.231 63.200 -0.205 0.000 1.101 21 S HN 0.714 nan 8.310 nan 0.000 0.514 34 I N 3.320 124.055 120.570 0.275 0.000 2.412 34 I HA 0.168 4.337 4.170 -0.000 0.000 0.279 34 I C 0.329 176.473 176.117 0.045 0.000 1.063 34 I CA -0.664 60.685 61.300 0.081 0.000 1.193 34 I CB -0.178 37.868 38.000 0.077 0.000 1.370 34 I HN 0.302 nan 8.210 nan 0.000 0.479 35 N N 4.397 123.072 118.700 -0.042 0.000 2.399 35 N HA 0.252 4.992 4.740 -0.000 0.000 0.250 35 N C -1.019 174.399 175.510 -0.153 0.000 1.272 35 N CA 0.208 53.271 53.050 0.023 0.000 0.928 35 N CB 1.083 39.613 38.487 0.072 0.000 1.158 35 N HN 0.359 nan 8.380 nan 0.000 0.463 36 W N -0.241 120.917 121.300 -0.236 0.000 2.957 36 W HA 0.453 5.113 4.660 -0.000 0.000 0.336 36 W C -0.949 175.438 176.519 -0.220 0.000 1.087 36 W CA -0.562 56.651 57.345 -0.218 0.000 1.235 36 W CB 1.146 30.451 29.460 -0.257 0.000 1.399 36 W HN -0.028 nan 8.180 nan 0.000 0.480 37 V N 3.271 123.290 119.914 0.175 0.000 2.604 37 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 37 V C -0.328 175.922 176.094 0.261 0.000 1.043 37 V CA -1.426 61.001 62.300 0.212 0.000 0.888 37 V CB 1.847 33.850 31.823 0.300 0.000 0.995 37 V HN 0.415 nan 8.190 nan 0.000 0.429 38 K N 3.563 124.044 120.400 0.135 0.000 2.156 38 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 38 K C -0.909 175.743 176.600 0.088 0.000 0.950 38 K CA -0.595 55.692 56.287 0.000 0.000 0.849 38 K CB 1.664 34.129 32.500 -0.058 0.000 1.100 38 K HN 0.791 nan 8.250 nan 0.000 0.434 39 Q N 4.148 123.953 119.800 0.008 0.000 2.371 39 Q HA 0.209 4.549 4.340 -0.000 0.000 0.244 39 Q C -1.329 174.722 176.000 0.085 0.000 0.882 39 Q CA -0.810 55.072 55.803 0.132 0.000 0.866 39 Q CB 1.052 29.973 28.738 0.305 0.000 1.399 39 Q HN 0.538 nan 8.270 nan 0.000 0.432 40 R N 3.940 124.476 120.500 0.060 0.000 2.389 40 R HA 0.279 4.619 4.340 -0.000 0.000 0.295 40 R C -2.409 173.953 176.300 0.104 0.000 1.075 40 R CA -1.696 54.424 56.100 0.033 0.000 1.005 40 R CB 0.238 30.562 30.300 0.040 0.000 0.987 40 R HN 0.508 nan 8.270 nan 0.000 0.452 41 P HA -0.131 nan 4.420 nan 0.000 0.261 41 P C 0.758 178.136 177.300 0.130 0.000 1.165 41 P CA 1.331 64.540 63.100 0.182 0.000 0.759 41 P CB 0.346 32.105 31.700 0.099 0.000 0.772 42 G N 0.977 109.858 108.800 0.134 0.000 2.184 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G C 0.234 175.181 174.900 0.078 0.000 0.975 42 G CA -0.073 45.083 45.100 0.092 0.000 0.642 42 G HN 0.535 nan 8.290 nan 0.000 0.536 43 Q N -0.150 119.705 119.800 0.091 0.000 2.699 43 Q HA 0.685 5.024 4.340 -0.000 0.000 0.240 43 Q C 0.998 177.050 176.000 0.086 0.000 1.033 43 Q CA -0.069 55.783 55.803 0.082 0.000 0.938 43 Q CB 0.496 29.284 28.738 0.084 0.000 1.312 43 Q HN 0.451 nan 8.270 nan 0.000 0.507 44 G N -0.283 108.569 108.800 0.086 0.000 2.509 44 G HA2 0.572 4.532 3.960 -0.000 0.000 0.269 44 G HA3 0.572 4.532 3.960 -0.000 0.000 0.269 44 G C -0.735 174.242 174.900 0.128 0.000 1.416 44 G CA -0.511 44.644 45.100 0.091 0.000 1.052 44 G HN 0.265 nan 8.290 nan 0.000 0.542 45 L N -0.774 120.535 121.223 0.145 0.000 2.342 45 L HA 0.562 4.901 4.340 -0.000 0.000 0.271 45 L C -0.221 176.778 176.870 0.215 0.000 1.008 45 L CA -0.521 54.438 54.840 0.199 0.000 0.818 45 L CB 2.276 44.476 42.059 0.235 0.000 1.296 45 L HN 0.437 nan 8.230 nan 0.000 0.427 46 E N 0.792 121.137 120.200 0.242 0.000 2.256 46 E HA 0.164 4.514 4.350 -0.000 0.000 0.268 46 E C -1.836 174.930 176.600 0.277 0.000 0.877 46 E CA -0.685 55.887 56.400 0.288 0.000 0.757 46 E CB 2.310 32.224 29.700 0.357 0.000 1.183 46 E HN 0.477 nan 8.360 nan 0.000 0.418 47 W N 5.902 127.283 121.300 0.135 0.000 2.388 47 W HA 0.252 4.912 4.660 -0.000 0.000 0.308 47 W C -0.026 176.525 176.519 0.054 0.000 1.263 47 W CA -0.127 57.260 57.345 0.071 0.000 1.286 47 W CB 0.292 29.783 29.460 0.051 0.000 1.294 47 W HN 0.651 nan 8.180 nan 0.000 0.493 48 I N 5.141 125.301 120.570 -0.683 0.000 2.480 48 I HA 0.230 4.400 4.170 -0.000 0.000 0.251 48 I C 1.381 176.831 176.117 -1.112 0.000 1.124 48 I CA 0.983 61.737 61.300 -0.910 0.000 1.444 48 I CB -0.564 36.917 38.000 -0.865 0.000 1.098 48 I HN 0.588 nan 8.210 nan 0.000 0.428 49 G N 1.788 109.501 108.800 -1.812 0.000 2.343 49 G HA2 0.007 3.966 3.960 -0.000 0.000 0.298 49 G HA3 0.007 3.966 3.960 -0.000 0.000 0.298 49 G C -1.569 172.938 174.900 -0.656 0.000 1.644 49 G CA -0.871 43.266 45.100 -1.605 0.000 0.958 49 G HN 0.167 nan 8.290 nan 0.000 0.702 50 N N 0.964 119.597 118.700 -0.110 0.000 2.424 50 N HA 0.590 5.330 4.740 -0.000 0.000 0.271 50 N C -0.134 175.361 175.510 -0.024 0.000 0.985 50 N CA -0.446 52.623 53.050 0.032 0.000 0.921 50 N CB 2.555 41.015 38.487 -0.044 0.000 1.149 50 N HN 0.701 nan 8.380 nan 0.000 0.492 51 V N 2.900 122.872 119.914 0.096 0.000 4.813 51 V HA 0.581 4.700 4.120 -0.000 0.000 0.275 51 V C -2.020 174.291 176.094 0.361 0.000 1.377 51 V CA -1.229 61.161 62.300 0.149 0.000 0.774 51 V CB 1.587 33.474 31.823 0.107 0.000 1.308 51 V HN 0.628 nan 8.190 nan 0.000 0.426 52 P HA 0.290 nan 4.420 nan 0.000 0.332 52 P C 1.177 178.495 177.300 0.030 0.000 1.067 52 P CA 0.890 64.033 63.100 0.072 0.000 1.316 52 P CB 0.647 32.388 31.700 0.067 0.000 1.222 53 G N 1.187 109.981 108.800 -0.010 0.000 2.513 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 53 G C 1.157 176.046 174.900 -0.019 0.000 1.160 53 G CA 1.858 46.935 45.100 -0.038 0.000 0.767 53 G HN 0.421 nan 8.290 nan 0.000 0.571 54 S N -1.293 114.403 115.700 -0.007 0.000 2.952 54 S HA 0.331 4.801 4.470 -0.000 0.000 0.251 54 S C 0.985 175.609 174.600 0.039 0.000 1.021 54 S CA 0.863 59.070 58.200 0.011 0.000 1.067 54 S CB -0.074 63.128 63.200 0.002 0.000 1.002 54 S HN 1.492 nan 8.310 nan 0.000 0.574 55 S N 0.180 115.912 115.700 0.052 0.000 3.477 55 S HA -0.237 4.233 4.470 -0.000 0.000 0.357 55 S C 0.254 174.905 174.600 0.085 0.000 1.083 55 S CA 0.750 58.992 58.200 0.070 0.000 1.042 55 S CB -2.785 60.448 63.200 0.055 0.000 0.911 55 S HN 1.130 nan 8.310 nan 0.000 0.490 56 S N 2.411 118.173 115.700 0.104 0.000 3.517 56 S HA 0.427 4.897 4.470 -0.000 0.000 0.284 56 S C 0.693 175.382 174.600 0.149 0.000 1.260 56 S CA 0.113 58.394 58.200 0.134 0.000 0.975 56 S CB -0.651 62.642 63.200 0.156 0.000 1.540 56 S HN 0.945 nan 8.310 nan 0.000 0.506 57 T N 2.288 116.895 114.554 0.087 0.000 2.884 57 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 57 T C -0.229 174.420 174.700 -0.087 0.000 0.998 57 T CA -0.861 61.204 62.100 -0.058 0.000 1.124 57 T CB 0.824 69.631 68.868 -0.101 0.000 0.931 57 T HN 0.514 nan 8.240 nan 0.000 0.531 58 N N 2.648 121.194 118.700 -0.258 0.000 2.448 58 N HA 0.266 5.006 4.740 -0.000 0.000 0.279 58 N C -1.766 173.575 175.510 -0.281 0.000 1.025 58 N CA -0.505 52.488 53.050 -0.094 0.000 0.898 58 N CB 1.140 39.661 38.487 0.057 0.000 1.303 58 N HN 0.641 nan 8.380 nan 0.000 0.495 59 Y N 0.862 121.176 120.300 0.023 0.000 2.453 59 Y HA 0.356 4.906 4.550 -0.000 0.000 0.326 59 Y C 1.026 176.952 175.900 0.042 0.000 1.186 59 Y CA -0.940 57.135 58.100 -0.040 0.000 1.200 59 Y CB 0.797 39.247 38.460 -0.017 0.000 1.247 59 Y HN 0.423 nan 8.280 nan 0.000 0.482 60 N N 1.731 120.546 118.700 0.192 0.000 2.472 60 N HA 0.010 4.749 4.740 -0.000 0.000 0.277 60 N C 0.772 176.434 175.510 0.253 0.000 1.081 60 N CA 0.083 53.315 53.050 0.304 0.000 0.973 60 N CB 1.087 39.840 38.487 0.445 0.000 1.105 60 N HN 0.725 nan 8.380 nan 0.000 0.470 61 E N 3.502 123.803 120.200 0.169 0.000 2.108 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.203 61 E C 1.066 177.650 176.600 -0.027 0.000 1.022 61 E CA 1.696 58.137 56.400 0.069 0.000 0.823 61 E CB 0.051 29.779 29.700 0.047 0.000 0.744 61 E HN 0.666 nan 8.360 nan 0.000 0.456 62 K N -0.715 119.601 120.400 -0.140 0.000 2.211 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 62 K C 1.830 178.107 176.600 -0.539 0.000 1.047 62 K CA 1.324 57.358 56.287 -0.422 0.000 0.935 62 K CB -0.173 31.895 32.500 -0.720 0.000 0.728 62 K HN 0.143 nan 8.250 nan 0.000 0.452 63 F N 0.657 120.619 119.950 0.020 0.000 2.727 63 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 63 F C 1.920 177.704 175.800 -0.028 0.000 1.107 63 F CA -0.385 57.616 58.000 0.001 0.000 1.277 63 F CB -0.038 38.962 39.000 0.000 0.000 1.079 63 F HN -0.125 nan 8.300 nan 0.000 0.594 64 K N 1.317 121.787 120.400 0.118 0.000 2.127 64 K HA -0.359 3.961 4.320 -0.000 0.000 0.212 64 K C 1.490 177.962 176.600 -0.214 0.000 1.050 64 K CA 2.563 58.792 56.287 -0.096 0.000 0.929 64 K CB -0.597 31.861 32.500 -0.070 0.000 0.715 64 K HN 0.308 nan 8.250 nan 0.000 0.457 65 N N -0.140 118.498 118.700 -0.104 0.000 2.353 65 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 65 N C 1.359 176.830 175.510 -0.065 0.000 1.098 65 N CA 0.469 53.458 53.050 -0.102 0.000 0.872 65 N CB 0.303 38.746 38.487 -0.074 0.000 0.970 65 N HN 0.268 nan 8.380 nan 0.000 0.467 66 K N -0.095 120.299 120.400 -0.011 0.000 2.172 66 K HA 0.404 4.724 4.320 -0.000 0.000 0.203 66 K C -0.081 176.509 176.600 -0.016 0.000 1.040 66 K CA 0.624 56.924 56.287 0.023 0.000 0.974 66 K CB 0.001 32.582 32.500 0.136 0.000 0.857 66 K HN 0.092 nan 8.250 nan 0.000 0.464 67 A N -0.303 122.520 122.820 0.004 0.000 2.330 67 A HA 0.673 4.993 4.320 -0.000 0.000 0.329 67 A C -1.131 176.493 177.584 0.067 0.000 1.135 67 A CA -0.604 51.405 52.037 -0.047 0.000 0.817 67 A CB 1.499 20.410 19.000 -0.148 0.000 1.269 67 A HN 0.189 nan 8.150 nan 0.000 0.469 68 T N 2.495 117.068 114.554 0.031 0.000 2.963 68 T HA 0.349 4.699 4.350 -0.000 0.000 0.328 68 T C -0.168 174.544 174.700 0.021 0.000 1.048 68 T CA -0.242 61.962 62.100 0.172 0.000 1.033 68 T CB 0.285 69.172 68.868 0.031 0.000 1.010 68 T HN 0.465 nan 8.240 nan 0.000 0.469 69 L N 3.572 124.776 121.223 -0.032 0.000 2.544 69 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 69 L C 1.110 177.982 176.870 0.004 0.000 1.421 69 L CA -0.486 54.252 54.840 -0.170 0.000 1.206 69 L CB -1.498 40.371 42.059 -0.316 0.000 1.463 69 L HN 0.636 nan 8.230 nan 0.000 0.437 70 T N -1.466 113.112 114.554 0.041 0.000 2.727 70 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 70 T C 0.519 175.305 174.700 0.143 0.000 0.915 70 T CA -0.812 61.324 62.100 0.060 0.000 1.066 70 T CB 1.239 70.102 68.868 -0.009 0.000 0.891 70 T HN 0.211 nan 8.240 nan 0.000 0.516 71 V N 0.258 120.275 119.914 0.171 0.000 3.751 71 V HA 0.621 4.741 4.120 -0.000 0.000 0.274 71 V C -0.080 176.139 176.094 0.209 0.000 0.960 71 V CA -0.654 61.814 62.300 0.280 0.000 0.960 71 V CB 1.078 33.017 31.823 0.193 0.000 1.244 71 V HN 0.987 nan 8.190 nan 0.000 0.417 72 D N -1.212 119.344 120.400 0.261 0.000 2.591 72 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 72 D C 0.604 176.988 176.300 0.140 0.000 1.360 72 D CA 0.375 54.479 54.000 0.174 0.000 0.967 72 D CB 1.958 42.900 40.800 0.236 0.000 1.456 72 D HN 0.902 nan 8.370 nan 0.000 0.588 73 T N 0.185 114.785 114.554 0.077 0.000 2.857 73 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 73 T C 1.913 176.641 174.700 0.046 0.000 1.048 73 T CA 1.676 63.807 62.100 0.052 0.000 1.139 73 T CB -0.176 68.710 68.868 0.030 0.000 0.874 73 T HN 0.299 nan 8.240 nan 0.000 0.455 74 S N 2.093 117.820 115.700 0.045 0.000 2.356 74 S HA -0.109 4.360 4.470 -0.000 0.000 0.223 74 S C 2.319 176.949 174.600 0.050 0.000 1.032 74 S CA 1.376 59.598 58.200 0.037 0.000 1.005 74 S CB -1.066 62.151 63.200 0.029 0.000 0.867 74 S HN 0.497 nan 8.310 nan 0.000 0.449 75 S N 0.949 116.700 115.700 0.085 0.000 2.461 75 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 75 S C 0.879 175.520 174.600 0.069 0.000 1.005 75 S CA 0.746 59.005 58.200 0.098 0.000 0.942 75 S CB -0.313 63.001 63.200 0.191 0.000 0.776 75 S HN 0.809 nan 8.310 nan 0.000 0.514 76 S N 1.382 117.125 115.700 0.073 0.000 3.749 76 S HA -0.157 4.312 4.470 -0.000 0.000 0.348 76 S C -0.025 174.586 174.600 0.018 0.000 1.045 76 S CA 0.743 58.965 58.200 0.038 0.000 1.051 76 S CB -1.928 61.278 63.200 0.009 0.000 0.898 76 S HN 0.824 nan 8.310 nan 0.000 0.472 77 T N -0.886 113.698 114.554 0.050 0.000 2.909 77 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 77 T C -0.173 174.478 174.700 -0.082 0.000 1.073 77 T CA -0.243 61.804 62.100 -0.088 0.000 0.999 77 T CB 1.801 70.526 68.868 -0.238 0.000 1.098 77 T HN 1.160 nan 8.240 nan 0.000 0.477 78 A N 1.673 124.406 122.820 -0.145 0.000 2.279 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.303 78 A C -1.216 176.317 177.584 -0.085 0.000 1.108 78 A CA -0.790 51.287 52.037 0.066 0.000 0.830 78 A CB 0.294 19.385 19.000 0.153 0.000 1.106 78 A HN 0.859 nan 8.150 nan 0.000 0.493 79 Y N -0.826 119.643 120.300 0.282 0.000 2.615 79 Y HA 0.690 5.240 4.550 -0.000 0.000 0.341 79 Y C -0.192 175.657 175.900 -0.085 0.000 1.089 79 Y CA -0.815 57.401 58.100 0.194 0.000 1.049 79 Y CB 2.299 40.794 38.460 0.057 0.000 1.296 79 Y HN 0.712 nan 8.280 nan 0.000 0.470 80 M N 2.542 122.001 119.600 -0.234 0.000 2.284 80 M HA 0.351 4.831 4.480 -0.000 0.000 0.281 80 M C -2.103 173.955 176.300 -0.404 0.000 1.083 80 M CA -0.311 54.573 55.300 -0.694 0.000 0.965 80 M CB 2.277 33.771 32.600 -1.845 0.000 1.717 80 M HN 0.920 nan 8.290 nan 0.000 0.479 81 Q N 3.311 122.947 119.800 -0.273 0.000 2.241 81 Q HA 0.891 5.231 4.340 -0.000 0.000 0.262 81 Q C -1.994 173.885 176.000 -0.202 0.000 1.014 81 Q CA -0.650 55.038 55.803 -0.191 0.000 0.885 81 Q CB 1.914 30.585 28.738 -0.112 0.000 1.311 81 Q HN 0.739 nan 8.270 nan 0.000 0.461 82 L N 0.320 121.546 121.223 0.006 0.000 2.789 82 L HA 0.392 4.732 4.340 -0.000 0.000 0.254 82 L C -0.864 176.026 176.870 0.032 0.000 0.952 82 L CA -0.332 54.522 54.840 0.023 0.000 0.942 82 L CB 1.819 43.892 42.059 0.023 0.000 1.502 82 L HN 0.738 nan 8.230 nan 0.000 0.425 83 T N -1.286 113.295 114.554 0.045 0.000 2.916 83 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 83 T C 0.832 175.567 174.700 0.058 0.000 1.064 83 T CA 0.249 62.376 62.100 0.045 0.000 1.011 83 T CB 1.830 70.721 68.868 0.038 0.000 1.152 83 T HN 0.570 nan 8.240 nan 0.000 0.510 84 S N 0.659 116.392 115.700 0.054 0.000 2.493 84 S HA -0.110 4.360 4.470 -0.000 0.000 0.243 84 S C 1.347 175.984 174.600 0.061 0.000 0.991 84 S CA 1.811 60.048 58.200 0.060 0.000 0.957 84 S CB -0.532 62.701 63.200 0.055 0.000 0.756 84 S HN 0.759 nan 8.310 nan 0.000 0.521 85 D N 0.288 120.725 120.400 0.062 0.000 2.347 85 D HA -0.016 4.623 4.640 -0.000 0.000 0.215 85 D C 1.211 177.571 176.300 0.099 0.000 0.976 85 D CA 0.738 54.780 54.000 0.069 0.000 0.884 85 D CB 0.098 40.934 40.800 0.060 0.000 0.915 85 D HN 0.310 nan 8.370 nan 0.000 0.526 86 D N -0.571 119.897 120.400 0.114 0.000 2.354 86 D HA 0.038 4.678 4.640 -0.000 0.000 0.209 86 D C 0.072 176.487 176.300 0.192 0.000 1.015 86 D CA 0.209 54.319 54.000 0.184 0.000 0.867 86 D CB 0.228 41.125 40.800 0.161 0.000 0.933 86 D HN -0.003 nan 8.370 nan 0.000 0.520 87 S N 0.793 116.552 115.700 0.098 0.000 2.546 87 S HA 0.397 4.867 4.470 -0.000 0.000 0.290 87 S C 0.320 174.886 174.600 -0.057 0.000 1.262 87 S CA -0.084 58.138 58.200 0.036 0.000 1.083 87 S CB 0.671 63.882 63.200 0.018 0.000 0.859 87 S HN 0.374 nan 8.310 nan 0.000 0.495 88 A N 3.443 126.162 122.820 -0.169 0.000 2.415 88 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 88 A C -1.762 175.482 177.584 -0.567 0.000 1.019 88 A CA -0.912 50.892 52.037 -0.388 0.000 0.603 88 A CB 0.356 19.104 19.000 -0.421 0.000 1.382 88 A HN 0.547 nan 8.150 nan 0.000 0.483 89 F N 0.598 120.270 119.950 -0.462 0.000 2.411 89 F HA 0.577 5.104 4.527 -0.000 0.000 0.350 89 F C -0.591 174.748 175.800 -0.769 0.000 1.114 89 F CA 0.370 58.048 58.000 -0.537 0.000 1.135 89 F CB 1.160 39.837 39.000 -0.538 0.000 1.120 89 F HN 0.428 nan 8.300 nan 0.000 0.495 90 Y N 3.230 123.444 120.300 -0.142 0.000 2.345 90 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 90 Y C -0.946 174.902 175.900 -0.087 0.000 0.959 90 Y CA -1.082 57.003 58.100 -0.025 0.000 1.204 90 Y CB 0.689 39.229 38.460 0.134 0.000 1.135 90 Y HN 0.401 nan 8.280 nan 0.000 0.477 91 Y N 1.830 122.295 120.300 0.275 0.000 2.342 91 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 91 Y C 0.115 175.883 175.900 -0.220 0.000 1.067 91 Y CA -1.679 56.482 58.100 0.102 0.000 1.128 91 Y CB 1.203 39.830 38.460 0.278 0.000 1.200 91 Y HN 0.651 nan 8.280 nan 0.000 0.464 92 c N 2.712 121.078 118.600 -0.390 0.000 2.294 92 c HA 0.750 5.320 4.570 -0.000 0.000 0.319 92 c C -0.061 173.672 174.090 -0.595 0.000 1.164 92 c CA -1.269 54.440 56.329 -1.034 0.000 1.497 92 c CB -0.672 40.790 42.510 -1.747 0.000 2.061 92 c HN 0.762 nan 8.230 nan 0.000 0.438 93 V N 4.753 124.327 119.914 -0.567 0.000 2.539 93 V HA 0.573 4.693 4.120 -0.000 0.000 0.292 93 V C 0.445 176.355 176.094 -0.307 0.000 1.045 93 V CA -0.276 61.729 62.300 -0.490 0.000 0.945 93 V CB 1.440 32.685 31.823 -0.963 0.000 0.993 93 V HN 1.057 nan 8.190 nan 0.000 0.464 102 Y N 0.150 120.402 120.300 -0.080 0.000 2.518 102 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 102 Y C 0.384 176.239 175.900 -0.075 0.000 0.982 102 Y CA -0.212 57.872 58.100 -0.027 0.000 1.234 102 Y CB 0.612 39.049 38.460 -0.039 0.000 1.114 102 Y HN 0.150 nan 8.280 nan 0.000 0.515 103 W N 2.628 123.928 121.300 0.001 0.000 2.266 103 W HA 0.426 5.086 4.660 -0.000 0.000 0.317 103 W C 0.921 177.425 176.519 -0.025 0.000 1.310 103 W CA -0.089 57.222 57.345 -0.057 0.000 1.207 103 W CB 0.728 30.098 29.460 -0.150 0.000 1.199 103 W HN 0.620 nan 8.180 nan 0.000 0.544 104 G N 1.431 110.338 108.800 0.178 0.000 2.553 104 G HA2 0.135 4.095 3.960 -0.000 0.000 0.278 104 G HA3 0.135 4.095 3.960 -0.000 0.000 0.278 104 G C 0.578 175.605 174.900 0.210 0.000 1.349 104 G CA -0.393 44.780 45.100 0.121 0.000 1.037 104 G HN 0.648 nan 8.290 nan 0.000 0.508 105 Q N -1.288 118.606 119.800 0.156 0.000 2.398 105 Q HA 0.346 4.686 4.340 -0.000 0.000 0.204 105 Q C 1.020 177.171 176.000 0.251 0.000 0.932 105 Q CA 0.474 56.374 55.803 0.162 0.000 0.916 105 Q CB 0.058 28.845 28.738 0.080 0.000 1.024 105 Q HN 1.423 nan 8.270 nan 0.000 0.504 106 G N 0.500 109.447 108.800 0.245 0.000 2.716 106 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 106 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 106 G C -0.703 174.248 174.900 0.086 0.000 1.337 106 G CA -0.224 44.928 45.100 0.087 0.000 0.829 106 G HN 0.192 nan 8.290 nan 0.000 0.599 107 T N 1.413 116.029 114.554 0.102 0.000 2.824 107 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 107 T C -0.145 174.646 174.700 0.152 0.000 0.993 107 T CA -0.479 61.703 62.100 0.137 0.000 0.967 107 T CB 1.774 70.724 68.868 0.137 0.000 0.960 107 T HN 1.055 nan 8.240 nan 0.000 0.441 108 L N 5.077 126.337 121.223 0.062 0.000 2.268 108 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 108 L C -0.657 176.129 176.870 -0.141 0.000 1.064 108 L CA -0.301 54.395 54.840 -0.239 0.000 0.824 108 L CB 0.296 42.094 42.059 -0.435 0.000 1.202 108 L HN 0.435 nan 8.230 nan 0.000 0.433 109 V N 4.447 124.333 119.914 -0.046 0.000 2.461 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 109 V C 0.408 176.484 176.094 -0.029 0.000 1.047 109 V CA -0.270 62.057 62.300 0.045 0.000 0.955 109 V CB 1.164 33.142 31.823 0.259 0.000 0.988 109 V HN 0.807 nan 8.190 nan 0.000 0.471 110 T N 4.647 119.184 114.554 -0.028 0.000 2.912 110 T HA 0.298 4.648 4.350 -0.000 0.000 0.326 110 T C -0.178 174.560 174.700 0.064 0.000 1.080 110 T CA -0.272 61.820 62.100 -0.013 0.000 1.000 110 T CB 1.087 69.902 68.868 -0.089 0.000 1.008 110 T HN 0.327 nan 8.240 nan 0.000 0.473 111 V N 4.258 124.219 119.914 0.078 0.000 2.352 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.253 111 V C 0.429 176.591 176.094 0.114 0.000 1.083 111 V CA -0.015 62.337 62.300 0.086 0.000 0.993 111 V CB 0.025 31.892 31.823 0.074 0.000 1.111 111 V HN 0.893 nan 8.190 nan 0.000 0.490 112 S N 3.842 119.627 115.700 0.142 0.000 2.570 112 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 112 S C 0.535 175.205 174.600 0.116 0.000 1.149 112 S CA 0.123 58.417 58.200 0.156 0.000 0.837 112 S CB 2.150 65.537 63.200 0.313 0.000 1.124 112 S HN 0.689 nan 8.310 nan 0.000 0.465 113 A N 1.756 124.607 122.820 0.052 0.000 2.132 113 A HA 0.689 5.009 4.320 -0.000 0.000 0.213 113 A C 1.297 178.880 177.584 -0.002 0.000 1.154 113 A CA 0.727 52.778 52.037 0.023 0.000 0.753 113 A CB -1.027 17.972 19.000 -0.002 0.000 0.826 113 A HN 1.498 nan 8.150 nan 0.000 0.469 114 A N 0.845 123.626 122.820 -0.066 0.000 2.475 114 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 114 A C 0.568 178.155 177.584 0.004 0.000 1.087 114 A CA 0.430 52.356 52.037 -0.185 0.000 0.779 114 A CB -0.004 18.572 19.000 -0.707 0.000 1.036 114 A HN 0.647 nan 8.150 nan 0.000 0.506 115 K N 0.107 120.513 120.400 0.010 0.000 2.139 115 K HA 0.562 4.882 4.320 -0.000 0.000 0.243 115 K C -0.583 176.160 176.600 0.237 0.000 0.983 115 K CA -0.516 55.840 56.287 0.115 0.000 0.890 115 K CB 0.772 33.311 32.500 0.065 0.000 1.090 115 K HN 0.433 nan 8.250 nan 0.000 0.445 116 T N 1.704 116.396 114.554 0.230 0.000 2.916 116 T HA 0.154 4.503 4.350 -0.000 0.000 0.303 116 T C -0.597 174.251 174.700 0.246 0.000 1.025 116 T CA 0.011 62.277 62.100 0.277 0.000 1.142 116 T CB 0.514 69.498 68.868 0.193 0.000 0.947 116 T HN 0.598 nan 8.240 nan 0.000 0.544 117 T N 2.226 116.966 114.554 0.310 0.000 3.011 117 T HA 0.588 4.937 4.350 -0.000 0.000 0.303 117 T C -0.118 174.685 174.700 0.172 0.000 0.997 117 T CA -0.741 61.487 62.100 0.213 0.000 1.007 117 T CB 1.422 70.400 68.868 0.182 0.000 1.017 117 T HN 0.764 nan 8.240 nan 0.000 0.443 118 A N 5.114 128.000 122.820 0.111 0.000 2.407 118 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 118 A C -2.078 175.465 177.584 -0.069 0.000 1.082 118 A CA -1.219 50.827 52.037 0.014 0.000 0.785 118 A CB -0.216 18.818 19.000 0.056 0.000 1.020 118 A HN 0.550 nan 8.150 nan 0.000 0.489 119 P HA 0.217 nan 4.420 nan 0.000 0.274 119 P C -0.426 176.791 177.300 -0.138 0.000 1.237 119 P CA -0.202 62.831 63.100 -0.111 0.000 0.793 119 P CB 0.988 32.546 31.700 -0.237 0.000 0.977 120 S N 0.173 115.770 115.700 -0.170 0.000 2.554 120 S HA 0.411 4.881 4.470 -0.000 0.000 0.278 120 S C -0.173 174.092 174.600 -0.557 0.000 1.242 120 S CA -0.548 57.427 58.200 -0.375 0.000 1.051 120 S CB 0.728 63.684 63.200 -0.406 0.000 0.986 120 S HN 0.229 nan 8.310 nan 0.000 0.502 121 V N 4.131 123.674 119.914 -0.619 0.000 2.409 121 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 121 V C -1.599 174.255 176.094 -0.400 0.000 1.017 121 V CA -0.693 61.345 62.300 -0.437 0.000 0.841 121 V CB 0.529 32.209 31.823 -0.237 0.000 1.003 121 V HN 0.788 nan 8.190 nan 0.000 0.426 122 Y N 6.023 126.332 120.300 0.015 0.000 2.360 122 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 122 Y C -2.092 173.832 175.900 0.041 0.000 1.039 122 Y CA -3.362 54.756 58.100 0.029 0.000 1.109 122 Y CB 1.553 40.035 38.460 0.037 0.000 1.201 122 Y HN 0.392 nan 8.280 nan 0.000 0.458 123 P HA 0.201 nan 4.420 nan 0.000 0.281 123 P C -0.888 176.507 177.300 0.158 0.000 1.252 123 P CA -0.034 63.167 63.100 0.168 0.000 0.778 123 P CB 1.307 33.101 31.700 0.158 0.000 0.895 124 L N 2.926 124.235 121.223 0.145 0.000 2.313 124 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 124 L C 0.548 177.436 176.870 0.031 0.000 1.028 124 L CA -0.643 54.254 54.840 0.095 0.000 0.871 124 L CB 1.176 43.299 42.059 0.107 0.000 1.242 124 L HN 0.384 nan 8.230 nan 0.000 0.434 125 A N 4.760 127.602 122.820 0.037 0.000 2.306 125 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 125 A C -2.442 175.156 177.584 0.022 0.000 1.146 125 A CA -1.595 50.443 52.037 -0.000 0.000 0.827 125 A CB 0.640 19.733 19.000 0.154 0.000 1.178 125 A HN 0.377 nan 8.150 nan 0.000 0.490 126 P HA 0.342 nan 4.420 nan 0.000 0.269 126 P C -0.202 177.139 177.300 0.068 0.000 1.211 126 P CA 0.517 63.641 63.100 0.039 0.000 0.781 126 P CB 0.322 32.063 31.700 0.068 0.000 0.877 137 S N 0.427 116.133 115.700 0.011 0.000 2.634 137 S HA 0.899 5.369 4.470 -0.000 0.000 0.296 137 S C -0.925 173.679 174.600 0.006 0.000 1.104 137 S CA -0.440 57.762 58.200 0.004 0.000 0.920 137 S CB 1.990 65.181 63.200 -0.014 0.000 1.111 137 S HN 1.170 nan 8.310 nan 0.000 0.493 138 V N 0.934 120.843 119.914 -0.008 0.000 2.789 138 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 138 V C -1.055 174.970 176.094 -0.116 0.000 1.073 138 V CA -0.169 62.116 62.300 -0.025 0.000 0.921 138 V CB 2.249 34.099 31.823 0.045 0.000 1.009 138 V HN 1.141 nan 8.190 nan 0.000 0.426 139 T N 7.746 122.221 114.554 -0.131 0.000 2.779 139 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 139 T C -0.538 174.018 174.700 -0.240 0.000 0.987 139 T CA -0.213 61.782 62.100 -0.175 0.000 0.966 139 T CB 0.940 69.759 68.868 -0.081 0.000 0.933 139 T HN 0.539 nan 8.240 nan 0.000 0.442 140 L N 1.742 122.757 121.223 -0.346 0.000 2.303 140 L HA 0.962 5.302 4.340 -0.000 0.000 0.266 140 L C 0.616 177.378 176.870 -0.179 0.000 1.011 140 L CA -1.035 53.596 54.840 -0.348 0.000 0.818 140 L CB 2.120 43.833 42.059 -0.578 0.000 1.326 140 L HN 0.784 nan 8.230 nan 0.000 0.435 141 G N -0.901 107.926 108.800 0.045 0.000 2.727 141 G HA2 0.572 4.532 3.960 -0.000 0.000 0.289 141 G HA3 0.572 4.532 3.960 -0.000 0.000 0.289 141 G C -2.230 172.925 174.900 0.425 0.000 1.418 141 G CA -0.392 44.866 45.100 0.264 0.000 0.818 141 G HN 0.621 nan 8.290 nan 0.000 0.486 142 c N 0.079 118.917 118.600 0.396 0.000 2.551 142 c HA 0.728 5.298 4.570 -0.000 0.000 0.332 142 c C -1.245 172.950 174.090 0.174 0.000 1.139 142 c CA -0.685 55.770 56.329 0.209 0.000 1.328 142 c CB 0.444 42.949 42.510 -0.008 0.000 1.903 142 c HN 0.811 nan 8.230 nan 0.000 0.459 143 L N 6.847 128.164 121.223 0.156 0.000 2.325 143 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 143 L C -0.827 176.107 176.870 0.106 0.000 1.004 143 L CA -0.009 54.934 54.840 0.171 0.000 0.823 143 L CB 1.677 43.875 42.059 0.232 0.000 1.236 143 L HN 0.491 nan 8.230 nan 0.000 0.415 144 V N 5.639 125.613 119.914 0.100 0.000 2.313 144 V HA 0.498 4.618 4.120 -0.000 0.000 0.278 144 V C -0.021 176.181 176.094 0.180 0.000 1.017 144 V CA -0.620 61.710 62.300 0.049 0.000 0.823 144 V CB 0.916 32.739 31.823 0.001 0.000 1.010 144 V HN 0.772 nan 8.190 nan 0.000 0.443 145 K N 2.840 123.311 120.400 0.120 0.000 2.328 145 K HA 0.672 4.992 4.320 -0.000 0.000 0.246 145 K C 0.740 177.434 176.600 0.158 0.000 0.955 145 K CA 0.066 56.459 56.287 0.177 0.000 0.817 145 K CB 1.839 34.465 32.500 0.211 0.000 1.208 145 K HN 0.859 nan 8.250 nan 0.000 0.432 146 G N 2.460 111.334 108.800 0.123 0.000 2.225 146 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 146 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 146 G C -0.723 174.253 174.900 0.127 0.000 1.060 146 G CA 0.994 46.146 45.100 0.086 0.000 0.833 146 G HN 0.602 nan 8.290 nan 0.000 0.498 147 Y N -2.199 118.131 120.300 0.050 0.000 2.567 147 Y HA 0.888 5.438 4.550 -0.000 0.000 0.333 147 Y C -0.431 175.628 175.900 0.264 0.000 1.106 147 Y CA -3.129 54.968 58.100 -0.006 0.000 1.157 147 Y CB 1.473 39.725 38.460 -0.345 0.000 1.277 147 Y HN 0.428 nan 8.280 nan 0.000 0.490 148 F N 2.814 122.930 119.950 0.276 0.000 2.669 148 F HA 0.552 5.079 4.527 -0.000 0.000 0.315 148 F C -2.956 173.086 175.800 0.403 0.000 1.109 148 F CA -1.912 56.286 58.000 0.330 0.000 1.028 148 F CB 2.190 41.300 39.000 0.182 0.000 1.287 148 F HN 0.460 nan 8.300 nan 0.000 0.452 149 P HA 0.260 nan 4.420 nan 0.000 0.317 149 P C -0.943 176.232 177.300 -0.208 0.000 1.307 149 P CA -0.174 62.410 63.100 -0.860 0.000 0.749 149 P CB 1.223 32.490 31.700 -0.721 0.000 1.377 150 E N -0.161 119.770 120.200 -0.448 0.000 2.312 150 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 150 E C -1.864 174.643 176.600 -0.155 0.000 1.122 150 E CA -1.312 54.932 56.400 -0.260 0.000 0.922 150 E CB 0.169 29.568 29.700 -0.501 0.000 1.109 150 E HN 0.425 nan 8.360 nan 0.000 0.442 151 P HA 0.320 nan 4.420 nan 0.000 0.307 151 P C -0.994 176.299 177.300 -0.011 0.000 1.307 151 P CA -0.537 62.559 63.100 -0.008 0.000 0.814 151 P CB 1.235 32.972 31.700 0.060 0.000 1.311 152 V N -4.758 115.118 119.914 -0.064 0.000 2.876 152 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 152 V C -0.502 175.540 176.094 -0.088 0.000 1.085 152 V CA -0.522 61.687 62.300 -0.152 0.000 0.945 152 V CB 1.404 32.976 31.823 -0.418 0.000 1.017 152 V HN 0.444 nan 8.190 nan 0.000 0.428 153 T N 4.765 119.265 114.554 -0.090 0.000 2.779 153 T HA 0.738 5.088 4.350 -0.000 0.000 0.280 153 T C -0.555 174.083 174.700 -0.104 0.000 0.987 153 T CA -0.133 61.924 62.100 -0.072 0.000 0.966 153 T CB 1.194 70.028 68.868 -0.056 0.000 0.933 153 T HN 0.805 nan 8.240 nan 0.000 0.442 163 S N -0.438 115.284 115.700 0.037 0.000 3.473 163 S HA -0.182 4.288 4.470 -0.000 0.000 0.339 163 S C 1.317 175.930 174.600 0.022 0.000 1.148 163 S CA 1.913 60.120 58.200 0.012 0.000 0.969 163 S CB -1.295 61.912 63.200 0.011 0.000 0.936 163 S HN 1.118 nan 8.310 nan 0.000 0.530 164 G N -0.979 107.849 108.800 0.047 0.000 2.213 164 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.226 164 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.226 164 G C 0.822 175.753 174.900 0.051 0.000 0.992 164 G CA 0.575 45.703 45.100 0.046 0.000 0.632 164 G HN 0.802 nan 8.290 nan 0.000 0.511 165 S N -0.201 115.533 115.700 0.057 0.000 2.399 165 S HA 0.171 4.641 4.470 -0.000 0.000 0.231 165 S C 1.045 175.673 174.600 0.047 0.000 1.022 165 S CA 0.614 58.842 58.200 0.047 0.000 0.983 165 S CB -0.012 63.218 63.200 0.049 0.000 0.803 165 S HN 0.460 nan 8.310 nan 0.000 0.480 166 L N 2.089 123.359 121.223 0.078 0.000 2.262 166 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 166 L C 0.748 177.644 176.870 0.043 0.000 1.035 166 L CA -0.295 54.574 54.840 0.049 0.000 0.820 166 L CB 1.349 43.444 42.059 0.061 0.000 1.204 166 L HN 0.233 nan 8.230 nan 0.000 0.424 167 S N -1.409 114.287 115.700 -0.007 0.000 2.653 167 S HA 0.002 4.472 4.470 -0.000 0.000 0.259 167 S C 1.458 176.012 174.600 -0.075 0.000 1.076 167 S CA -0.011 58.178 58.200 -0.019 0.000 1.051 167 S CB 0.558 63.754 63.200 -0.007 0.000 0.994 167 S HN 0.424 nan 8.310 nan 0.000 0.552 168 S N 1.599 117.249 115.700 -0.084 0.000 2.382 168 S HA 0.272 4.741 4.470 -0.000 0.000 0.228 168 S C 1.155 175.656 174.600 -0.164 0.000 1.027 168 S CA 1.144 59.281 58.200 -0.104 0.000 0.991 168 S CB -0.494 62.660 63.200 -0.078 0.000 0.823 168 S HN 0.855 nan 8.310 nan 0.000 0.469 172 H N 1.769 120.760 119.070 -0.131 0.000 2.609 172 H HA 0.690 5.246 4.556 -0.000 0.000 0.344 172 H C -0.750 174.371 175.328 -0.346 0.000 1.040 172 H CA -0.405 55.463 56.048 -0.300 0.000 1.216 172 H CB 2.402 31.919 29.762 -0.408 0.000 1.529 172 H HN 0.612 nan 8.280 nan 0.000 0.519 173 T N 4.632 119.035 114.554 -0.252 0.000 2.815 173 T HA 0.318 4.668 4.350 -0.000 0.000 0.289 173 T C -0.132 174.422 174.700 -0.244 0.000 1.000 173 T CA -0.583 61.438 62.100 -0.133 0.000 0.958 173 T CB 0.199 69.078 68.868 0.020 0.000 0.944 173 T HN 0.176 nan 8.240 nan 0.000 0.442 174 F N 3.798 123.821 119.950 0.121 0.000 2.410 174 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 174 F C -1.764 174.096 175.800 0.100 0.000 1.106 174 F CA -2.440 55.618 58.000 0.097 0.000 1.163 174 F CB 0.101 39.154 39.000 0.090 0.000 1.129 174 F HN 0.314 nan 8.300 nan 0.000 0.516 175 P HA 0.050 nan 4.420 nan 0.000 0.266 175 P C -0.659 176.771 177.300 0.217 0.000 1.193 175 P CA -0.045 63.167 63.100 0.187 0.000 0.770 175 P CB 0.494 32.287 31.700 0.155 0.000 0.836 176 A N 2.692 125.639 122.820 0.213 0.000 2.386 176 A HA 0.399 4.719 4.320 -0.000 0.000 0.248 176 A C -0.327 177.408 177.584 0.252 0.000 1.082 176 A CA -0.120 52.071 52.037 0.255 0.000 0.789 176 A CB 0.223 19.391 19.000 0.280 0.000 1.025 176 A HN 0.375 nan 8.150 nan 0.000 0.490 177 V N 2.724 122.768 119.914 0.216 0.000 2.487 177 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 177 V C -0.530 175.579 176.094 0.025 0.000 1.028 177 V CA -0.624 61.752 62.300 0.126 0.000 0.860 177 V CB 1.416 33.279 31.823 0.068 0.000 0.991 177 V HN 0.811 nan 8.190 nan 0.000 0.427 178 L N 4.998 126.163 121.223 -0.096 0.000 2.313 178 L HA 0.579 4.918 4.340 -0.000 0.000 0.282 178 L C -0.275 176.457 176.870 -0.230 0.000 1.092 178 L CA 0.332 54.925 54.840 -0.411 0.000 0.831 178 L CB 0.899 42.658 42.059 -0.500 0.000 1.159 178 L HN 0.839 nan 8.230 nan 0.000 0.442 179 Q N 3.745 123.408 119.800 -0.229 0.000 2.275 179 Q HA 0.641 4.981 4.340 -0.000 0.000 0.266 179 Q C -0.399 175.520 176.000 -0.136 0.000 1.002 179 Q CA -0.050 55.671 55.803 -0.136 0.000 0.761 179 Q CB 1.432 30.120 28.738 -0.083 0.000 1.255 179 Q HN 0.910 nan 8.270 nan 0.000 0.446 184 L N 0.637 121.736 121.223 -0.207 0.000 2.434 184 L HA 0.467 4.807 4.340 -0.000 0.000 0.260 184 L C -1.125 175.573 176.870 -0.288 0.000 0.983 184 L CA -0.904 53.865 54.840 -0.119 0.000 0.820 184 L CB 2.184 44.207 42.059 -0.060 0.000 1.361 184 L HN -0.184 nan 8.230 nan 0.000 0.410 185 Y N 0.149 120.240 120.300 -0.348 0.000 2.376 185 Y HA 0.553 5.103 4.550 -0.000 0.000 0.325 185 Y C 0.302 175.915 175.900 -0.479 0.000 1.199 185 Y CA -0.278 57.487 58.100 -0.557 0.000 1.206 185 Y CB 2.149 39.960 38.460 -1.082 0.000 1.229 185 Y HN 0.353 nan 8.280 nan 0.000 0.480 186 T N 4.118 118.673 114.554 0.003 0.000 2.916 186 T HA 0.588 4.938 4.350 -0.000 0.000 0.298 186 T C -1.492 173.348 174.700 0.234 0.000 1.031 186 T CA -0.663 61.521 62.100 0.140 0.000 0.993 186 T CB 1.231 70.155 68.868 0.095 0.000 1.045 186 T HN 0.551 nan 8.240 nan 0.000 0.454 187 L N 2.351 123.757 121.223 0.305 0.000 2.376 187 L HA 0.920 5.260 4.340 -0.000 0.000 0.258 187 L C -0.969 176.039 176.870 0.230 0.000 1.013 187 L CA -0.457 54.550 54.840 0.278 0.000 0.822 187 L CB 2.102 44.348 42.059 0.312 0.000 1.388 187 L HN 0.833 nan 8.230 nan 0.000 0.413 188 S N 0.959 116.822 115.700 0.272 0.000 2.579 188 S HA 0.796 5.266 4.470 -0.000 0.000 0.272 188 S C -1.086 173.785 174.600 0.452 0.000 1.141 188 S CA -0.647 57.726 58.200 0.289 0.000 0.843 188 S CB 1.749 65.066 63.200 0.194 0.000 1.122 188 S HN 0.740 nan 8.310 nan 0.000 0.468 189 S N 0.601 116.563 115.700 0.437 0.000 2.540 189 S HA 0.818 5.288 4.470 -0.000 0.000 0.275 189 S C -0.918 174.015 174.600 0.555 0.000 1.123 189 S CA -0.250 58.253 58.200 0.505 0.000 0.907 189 S CB 1.420 64.899 63.200 0.466 0.000 1.081 189 S HN 1.601 nan 8.310 nan 0.000 0.476 190 S N 2.102 118.050 115.700 0.414 0.000 2.600 190 S HA 0.882 5.352 4.470 -0.000 0.000 0.300 190 S C -0.996 173.475 174.600 -0.214 0.000 1.087 190 S CA -0.737 57.560 58.200 0.162 0.000 0.965 190 S CB 1.560 64.903 63.200 0.239 0.000 1.089 190 S HN 1.270 nan 8.310 nan 0.000 0.496 191 V N 1.295 120.875 119.914 -0.556 0.000 2.808 191 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 191 V C -1.255 174.542 176.094 -0.494 0.000 1.099 191 V CA -0.070 61.778 62.300 -0.753 0.000 0.920 191 V CB 2.133 33.054 31.823 -1.502 0.000 1.014 191 V HN 1.149 nan 8.190 nan 0.000 0.425 192 T N 6.183 120.528 114.554 -0.347 0.000 2.807 192 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 192 T C -0.508 174.079 174.700 -0.188 0.000 0.993 192 T CA -0.237 61.726 62.100 -0.227 0.000 0.970 192 T CB 1.397 70.184 68.868 -0.135 0.000 0.950 192 T HN 1.247 nan 8.240 nan 0.000 0.441 193 V N 0.210 120.039 119.914 -0.141 0.000 3.167 193 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 193 V C 0.010 176.089 176.094 -0.027 0.000 1.207 193 V CA -1.186 61.066 62.300 -0.080 0.000 1.059 193 V CB 1.380 33.167 31.823 -0.061 0.000 1.079 193 V HN 0.735 nan 8.190 nan 0.000 0.446 194 T N 2.380 116.931 114.554 -0.004 0.000 2.866 194 T HA 0.107 4.457 4.350 -0.000 0.000 0.293 194 T C 1.585 176.312 174.700 0.046 0.000 1.005 194 T CA 0.840 62.949 62.100 0.015 0.000 1.162 194 T CB 0.710 69.587 68.868 0.015 0.000 0.968 194 T HN 1.354 nan 8.240 nan 0.000 0.530 195 S N 2.964 118.694 115.700 0.049 0.000 2.387 195 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 195 S C 1.457 176.113 174.600 0.093 0.000 1.035 195 S CA 0.851 59.102 58.200 0.084 0.000 1.014 195 S CB -0.573 62.666 63.200 0.065 0.000 0.836 195 S HN 0.837 nan 8.310 nan 0.000 0.466 199 W N 3.293 124.590 121.300 -0.006 0.000 2.957 199 W HA 0.704 5.364 4.660 -0.000 0.000 0.336 199 W C -2.847 173.674 176.519 0.005 0.000 1.087 199 W CA -1.734 55.611 57.345 0.000 0.000 1.235 199 W CB 1.907 31.362 29.460 -0.008 0.000 1.399 199 W HN -0.037 nan 8.180 nan 0.000 0.480 203 Q N 2.600 122.403 119.800 0.006 0.000 2.425 203 Q HA 0.632 4.972 4.340 -0.000 0.000 0.254 203 Q C -0.649 175.437 176.000 0.143 0.000 1.032 203 Q CA -0.220 55.621 55.803 0.063 0.000 0.798 203 Q CB 1.748 30.528 28.738 0.070 0.000 1.210 203 Q HN 0.470 nan 8.270 nan 0.000 0.491 204 S N 3.189 118.962 115.700 0.122 0.000 2.643 204 S HA 0.002 4.472 4.470 -0.000 0.000 0.310 204 S C -0.101 174.655 174.600 0.261 0.000 1.253 204 S CA 0.326 58.640 58.200 0.189 0.000 1.047 204 S CB 0.169 63.443 63.200 0.123 0.000 0.767 204 S HN 0.507 nan 8.310 nan 0.000 0.498 205 I N 4.227 125.013 120.570 0.360 0.000 2.478 205 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 205 I C 0.091 176.408 176.117 0.333 0.000 1.042 205 I CA -0.430 61.061 61.300 0.317 0.000 1.067 205 I CB 2.366 40.492 38.000 0.209 0.000 1.233 205 I HN 0.586 nan 8.210 nan 0.000 0.431 209 N N 3.601 122.044 118.700 -0.428 0.000 2.424 209 N HA 0.710 5.450 4.740 -0.000 0.000 0.271 209 N C -1.003 174.357 175.510 -0.250 0.000 0.985 209 N CA -0.589 52.310 53.050 -0.251 0.000 0.921 209 N CB 2.039 40.429 38.487 -0.161 0.000 1.149 209 N HN 0.540 nan 8.380 nan 0.000 0.492 210 V N 0.883 120.677 119.914 -0.200 0.000 2.588 210 V HA 0.827 4.947 4.120 -0.000 0.000 0.304 210 V C -0.514 175.500 176.094 -0.134 0.000 1.042 210 V CA -0.845 61.344 62.300 -0.185 0.000 0.877 210 V CB 1.495 33.193 31.823 -0.208 0.000 0.996 210 V HN 0.809 nan 8.190 nan 0.000 0.425 211 A N 2.904 125.655 122.820 -0.115 0.000 2.343 211 A HA 0.712 5.032 4.320 -0.000 0.000 0.316 211 A C -0.734 176.820 177.584 -0.050 0.000 1.104 211 A CA -0.491 51.502 52.037 -0.073 0.000 0.768 211 A CB 0.869 19.829 19.000 -0.066 0.000 1.213 211 A HN 0.987 nan 8.150 nan 0.000 0.456 212 H N 4.655 123.635 119.070 -0.151 0.000 2.736 212 H HA 0.277 4.833 4.556 -0.000 0.000 0.271 212 H C -2.223 173.050 175.328 -0.091 0.000 1.184 212 H CA -1.961 53.989 56.048 -0.165 0.000 1.378 212 H CB 1.568 31.219 29.762 -0.184 0.000 1.428 212 H HN 0.385 nan 8.280 nan 0.000 0.500 213 P HA -0.210 nan 4.420 nan 0.000 0.216 213 P C 1.454 178.581 177.300 -0.289 0.000 1.157 213 P CA 2.078 65.045 63.100 -0.223 0.000 0.880 213 P CB 0.178 31.784 31.700 -0.157 0.000 0.791 214 A N -0.034 122.482 122.820 -0.507 0.000 1.917 214 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 214 A C 2.181 179.635 177.584 -0.216 0.000 1.182 214 A CA 2.655 54.473 52.037 -0.364 0.000 0.633 214 A CB -1.546 17.212 19.000 -0.403 0.000 0.819 214 A HN 0.394 nan 8.150 nan 0.000 0.448 215 S N -2.269 113.292 115.700 -0.232 0.000 2.557 215 S HA 0.290 4.759 4.470 -0.000 0.000 0.223 215 S C 0.606 175.207 174.600 0.001 0.000 0.969 215 S CA 0.740 58.949 58.200 0.014 0.000 0.927 215 S CB -0.205 63.127 63.200 0.220 0.000 0.806 215 S HN 0.803 nan 8.310 nan 0.000 0.489 216 S N 1.379 117.048 115.700 -0.052 0.000 3.533 216 S HA -0.149 4.321 4.470 -0.000 0.000 0.347 216 S C 0.419 175.014 174.600 -0.008 0.000 1.101 216 S CA 1.105 59.286 58.200 -0.031 0.000 1.009 216 S CB -2.572 60.618 63.200 -0.017 0.000 0.916 216 S HN 1.129 nan 8.310 nan 0.000 0.496 217 T N -1.208 113.352 114.554 0.011 0.000 2.912 217 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 217 T C -0.726 173.972 174.700 -0.004 0.000 1.030 217 T CA -0.946 61.162 62.100 0.014 0.000 1.020 217 T CB 2.191 71.081 68.868 0.036 0.000 1.056 217 T HN 0.257 nan 8.240 nan 0.000 0.480 218 K N 1.052 121.438 120.400 -0.023 0.000 2.469 218 K HA 0.724 5.044 4.320 -0.000 0.000 0.254 218 K C -1.640 174.927 176.600 -0.054 0.000 0.939 218 K CA -1.084 55.176 56.287 -0.045 0.000 0.812 218 K CB 2.898 35.372 32.500 -0.043 0.000 1.301 218 K HN 0.458 nan 8.250 nan 0.000 0.433 219 V N 1.431 121.298 119.914 -0.078 0.000 2.686 219 V HA 0.264 4.384 4.120 -0.000 0.000 0.306 219 V C -1.300 174.738 176.094 -0.094 0.000 1.065 219 V CA -0.913 61.339 62.300 -0.081 0.000 0.894 219 V CB 2.045 33.806 31.823 -0.104 0.000 1.004 219 V HN 0.747 nan 8.190 nan 0.000 0.424 220 D N 4.170 124.528 120.400 -0.069 0.000 2.462 220 D HA 0.291 4.930 4.640 -0.000 0.000 0.249 220 D C -0.453 175.819 176.300 -0.046 0.000 1.117 220 D CA -0.563 53.395 54.000 -0.069 0.000 0.900 220 D CB 1.574 42.349 40.800 -0.042 0.000 1.039 220 D HN 0.264 nan 8.370 nan 0.000 0.516 221 K N 1.841 122.201 120.400 -0.067 0.000 2.268 221 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 221 K C 0.305 176.923 176.600 0.030 0.000 1.080 221 K CA -0.488 55.788 56.287 -0.019 0.000 0.910 221 K CB 1.864 34.346 32.500 -0.029 0.000 1.163 221 K HN 0.214 nan 8.250 nan 0.000 0.465 222 K N 4.070 124.513 120.400 0.073 0.000 2.412 222 K HA 0.073 4.393 4.320 -0.000 0.000 0.281 222 K C 0.321 177.033 176.600 0.187 0.000 1.027 222 K CA -0.313 56.055 56.287 0.135 0.000 0.989 222 K CB 0.471 33.045 32.500 0.124 0.000 0.935 222 K HN 0.320 nan 8.250 nan 0.000 0.475 227 P HA 0.121 nan 4.420 nan 0.000 0.268 227 P C -0.234 177.157 177.300 0.152 0.000 1.205 227 P CA 0.080 63.300 63.100 0.199 0.000 0.771 227 P CB 0.580 32.247 31.700 -0.055 0.000 0.858 228 R N 0.000 120.595 120.500 0.158 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.162 56.100 0.103 0.000 0.921 228 R CB 0.000 30.356 30.300 0.094 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535