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 2ztm_1_B DATA FIRST_RESID 5 DATA SEQUENCE KVAVVTGSTS GIGLGIATAL AAQGADIVLN GFXXXXXXXX XXXGLAAQHG DATA SEQUENCE VKVLYDGADL SKGEAVRGLV DNAVRQMGRI DILVNNAGIQ HTALIEDFPT DATA SEQUENCE EKWDAILALN LSAVFHGTAA ALPHMKKQGF GRIINIASAH GLVASANKSA DATA SEQUENCE YVAAKHGVVG FTKVTALETA GQGITANAIC PGWVRSXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXARE LLSEKQPSLQ FVTPEQLGGT AVFLASDAAA QITGTTVSVD DATA SEQUENCE GGWTAR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.613 176.600 0.021 0.000 0.988 5 K CA 0.000 56.291 56.287 0.006 0.000 0.838 5 K CB 0.000 32.515 32.500 0.024 0.000 1.064 6 V N 1.388 121.325 119.914 0.038 0.000 2.378 6 V HA 0.661 4.779 4.120 -0.004 0.000 0.288 6 V C -0.755 175.361 176.094 0.036 0.000 1.016 6 V CA -0.658 61.660 62.300 0.029 0.000 0.840 6 V CB 1.189 33.024 31.823 0.020 0.000 0.994 6 V HN 0.820 nan 8.190 nan 0.000 0.431 7 A N 4.597 127.431 122.820 0.023 0.000 2.331 7 A HA 0.816 5.134 4.320 -0.004 0.000 0.320 7 A C -0.686 176.902 177.584 0.007 0.000 1.138 7 A CA -0.534 51.514 52.037 0.017 0.000 0.790 7 A CB 1.665 20.672 19.000 0.012 0.000 1.206 7 A HN 0.662 nan 8.150 nan 0.000 0.470 8 V N 4.001 123.918 119.914 0.005 0.000 2.259 8 V HA 0.192 4.310 4.120 -0.004 0.000 0.267 8 V C -0.148 175.939 176.094 -0.011 0.000 1.051 8 V CA -0.412 61.888 62.300 -0.001 0.000 0.830 8 V CB 0.739 32.566 31.823 0.007 0.000 1.080 8 V HN 0.593 nan 8.190 nan 0.000 0.467 9 V N 4.805 124.706 119.914 -0.021 0.000 2.389 9 V HA 0.253 4.371 4.120 -0.004 0.000 0.264 9 V C 1.026 177.093 176.094 -0.046 0.000 1.049 9 V CA -0.208 62.074 62.300 -0.030 0.000 0.932 9 V CB 1.216 33.019 31.823 -0.034 0.000 1.011 9 V HN 0.945 nan 8.190 nan 0.000 0.475 10 T N 1.464 115.992 114.554 -0.043 0.000 2.868 10 T HA 0.486 4.834 4.350 -0.004 0.000 0.292 10 T C 1.206 175.858 174.700 -0.080 0.000 1.028 10 T CA 0.196 62.258 62.100 -0.062 0.000 1.059 10 T CB 1.290 70.128 68.868 -0.050 0.000 0.991 10 T HN 1.634 nan 8.240 nan 0.000 0.531 11 G N 1.102 109.829 108.800 -0.121 0.000 2.361 11 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.294 11 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.294 11 G C 0.579 175.420 174.900 -0.098 0.000 1.004 11 G CA 0.539 45.562 45.100 -0.129 0.000 0.870 11 G HN 1.655 nan 8.290 nan 0.000 0.510 12 S N -1.963 113.669 115.700 -0.113 0.000 2.614 12 S HA 0.262 4.730 4.470 -0.004 0.000 0.230 12 S C 1.601 176.129 174.600 -0.120 0.000 0.952 12 S CA 0.891 59.033 58.200 -0.096 0.000 0.949 12 S CB 0.497 63.644 63.200 -0.089 0.000 0.786 12 S HN 0.268 nan 8.310 nan 0.000 0.478 13 T N 1.399 115.869 114.554 -0.141 0.000 3.023 13 T HA 0.191 4.538 4.350 -0.004 0.000 0.266 13 T C 0.792 175.454 174.700 -0.064 0.000 1.093 13 T CA 0.954 62.970 62.100 -0.140 0.000 1.129 13 T CB -0.035 68.756 68.868 -0.129 0.000 0.899 13 T HN 0.525 nan 8.240 nan 0.000 0.491 14 S N -2.218 113.456 115.700 -0.043 0.000 2.790 14 S HA 0.565 5.033 4.470 -0.004 0.000 0.292 14 S C 0.606 175.202 174.600 -0.007 0.000 1.197 14 S CA 0.018 58.209 58.200 -0.014 0.000 0.851 14 S CB 0.836 64.039 63.200 0.004 0.000 1.217 14 S HN 0.484 nan 8.310 nan 0.000 0.526 15 G N 1.828 110.631 108.800 0.005 0.000 2.582 15 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.369 15 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.369 15 G C 1.027 175.937 174.900 0.017 0.000 1.370 15 G CA 0.834 45.943 45.100 0.015 0.000 0.955 15 G HN 0.983 nan 8.290 nan 0.000 0.525 16 I N 1.174 121.762 120.570 0.031 0.000 2.145 16 I HA -0.236 3.932 4.170 -0.004 0.000 0.244 16 I C 3.114 179.238 176.117 0.013 0.000 1.075 16 I CA 2.052 63.371 61.300 0.032 0.000 1.332 16 I CB -0.866 37.163 38.000 0.049 0.000 1.033 16 I HN 0.624 nan 8.210 nan 0.000 0.410 17 G N 0.793 109.593 108.800 0.001 0.000 2.450 17 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.220 17 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.220 17 G C 1.632 176.517 174.900 -0.025 0.000 1.130 17 G CA 0.653 45.743 45.100 -0.017 0.000 0.760 17 G HN 0.273 nan 8.290 nan 0.000 0.557 18 L N 1.458 122.669 121.223 -0.021 0.000 2.027 18 L HA 0.191 4.529 4.340 -0.004 0.000 0.206 18 L C 2.812 179.675 176.870 -0.011 0.000 1.074 18 L CA 2.297 57.124 54.840 -0.022 0.000 0.745 18 L CB -1.040 41.010 42.059 -0.015 0.000 0.898 18 L HN 0.148 nan 8.230 nan 0.000 0.433 19 G N -0.140 108.659 108.800 -0.001 0.000 2.446 19 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.217 19 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.217 19 G C 1.638 176.535 174.900 -0.005 0.000 1.168 19 G CA 1.277 46.380 45.100 0.004 0.000 0.771 19 G HN 0.479 nan 8.290 nan 0.000 0.551 20 I N 1.297 121.864 120.570 -0.005 0.000 2.252 20 I HA -0.148 4.020 4.170 -0.004 0.000 0.245 20 I C 3.300 179.402 176.117 -0.025 0.000 1.102 20 I CA 0.888 62.182 61.300 -0.010 0.000 1.385 20 I CB -0.256 37.740 38.000 -0.006 0.000 1.064 20 I HN 0.250 nan 8.210 nan 0.000 0.414 21 A N 0.603 123.405 122.820 -0.030 0.000 1.877 21 A HA -0.208 4.110 4.320 -0.004 0.000 0.216 21 A C 2.391 179.939 177.584 -0.060 0.000 1.186 21 A CA 2.505 54.518 52.037 -0.040 0.000 0.620 21 A CB -1.118 17.857 19.000 -0.042 0.000 0.822 21 A HN 0.377 nan 8.150 nan 0.000 0.443 22 T N 0.478 114.999 114.554 -0.055 0.000 2.622 22 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 22 T C 2.268 176.867 174.700 -0.168 0.000 1.047 22 T CA 2.020 64.065 62.100 -0.093 0.000 1.159 22 T CB -0.665 68.188 68.868 -0.026 0.000 0.863 22 T HN 0.635 nan 8.240 nan 0.000 0.422 23 A N 1.265 124.030 122.820 -0.091 0.000 1.917 23 A HA -0.051 4.267 4.320 -0.004 0.000 0.219 23 A C 2.297 179.827 177.584 -0.090 0.000 1.182 23 A CA 1.410 53.400 52.037 -0.078 0.000 0.633 23 A CB -0.974 18.011 19.000 -0.025 0.000 0.819 23 A HN 0.521 nan 8.150 nan 0.000 0.448 24 L N -1.118 120.060 121.223 -0.075 0.000 2.362 24 L HA -0.127 4.211 4.340 -0.004 0.000 0.219 24 L C 2.927 179.743 176.870 -0.091 0.000 1.134 24 L CA 0.628 55.433 54.840 -0.057 0.000 0.807 24 L CB -0.535 41.504 42.059 -0.033 0.000 0.927 24 L HN 0.472 nan 8.230 nan 0.000 0.447 25 A N 0.415 123.130 122.820 -0.175 0.000 1.854 25 A HA -0.063 4.255 4.320 -0.004 0.000 0.214 25 A C 2.559 179.984 177.584 -0.265 0.000 1.192 25 A CA 1.298 53.189 52.037 -0.243 0.000 0.611 25 A CB -0.715 18.022 19.000 -0.439 0.000 0.832 25 A HN 0.324 nan 8.150 nan 0.000 0.442 26 A N -1.267 121.320 122.820 -0.387 0.000 2.084 26 A HA -0.183 4.135 4.320 -0.004 0.000 0.221 26 A C 1.838 179.393 177.584 -0.049 0.000 1.161 26 A CA 1.703 53.637 52.037 -0.172 0.000 0.653 26 A CB -0.347 18.581 19.000 -0.120 0.000 0.802 26 A HN 0.473 nan 8.150 nan 0.000 0.457 27 Q N -1.395 118.373 119.800 -0.053 0.000 2.320 27 Q HA 0.224 4.562 4.340 -0.004 0.000 0.201 27 Q C 0.910 176.904 176.000 -0.009 0.000 0.910 27 Q CA 0.636 56.429 55.803 -0.017 0.000 0.946 27 Q CB -0.016 28.716 28.738 -0.010 0.000 1.062 27 Q HN 0.987 nan 8.270 nan 0.000 0.503 28 G N 0.853 109.647 108.800 -0.010 0.000 2.248 28 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.263 28 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.263 28 G C -0.076 174.823 174.900 -0.001 0.000 1.082 28 G CA 0.225 45.327 45.100 0.003 0.000 0.863 28 G HN 0.499 nan 8.290 nan 0.000 0.495 29 A N -0.030 122.786 122.820 -0.007 0.000 2.350 29 A HA 0.695 5.013 4.320 -0.004 0.000 0.324 29 A C -0.097 177.489 177.584 0.003 0.000 1.118 29 A CA -0.619 51.417 52.037 -0.001 0.000 0.783 29 A CB 1.021 20.021 19.000 0.001 0.000 1.236 29 A HN 0.198 nan 8.150 nan 0.000 0.457 30 D N 2.345 122.750 120.400 0.009 0.000 2.359 30 D HA 0.265 4.902 4.640 -0.004 0.000 0.250 30 D C -0.117 176.189 176.300 0.011 0.000 1.264 30 D CA 0.508 54.516 54.000 0.013 0.000 0.911 30 D CB 0.459 41.266 40.800 0.012 0.000 1.056 30 D HN 0.310 nan 8.370 nan 0.000 0.499 31 I N 1.696 122.271 120.570 0.009 0.000 2.588 31 I HA -0.057 4.111 4.170 -0.004 0.000 0.283 31 I C 0.678 176.801 176.117 0.009 0.000 1.119 31 I CA -0.117 61.185 61.300 0.003 0.000 1.419 31 I CB 0.989 38.986 38.000 -0.005 0.000 1.394 31 I HN 0.078 nan 8.210 nan 0.000 0.562 32 V N 7.507 127.423 119.914 0.004 0.000 2.260 32 V HA 0.239 4.357 4.120 -0.004 0.000 0.263 32 V C 0.167 176.259 176.094 -0.005 0.000 1.036 32 V CA -0.656 61.653 62.300 0.014 0.000 0.874 32 V CB 0.451 32.284 31.823 0.017 0.000 1.116 32 V HN 0.473 nan 8.190 nan 0.000 0.454 33 L N 3.160 124.367 121.223 -0.026 0.000 2.473 33 L HA 0.202 4.540 4.340 -0.004 0.000 0.280 33 L C 0.345 177.144 176.870 -0.117 0.000 1.266 33 L CA 1.267 56.041 54.840 -0.109 0.000 0.824 33 L CB 0.346 42.284 42.059 -0.203 0.000 1.091 33 L HN 0.824 nan 8.230 nan 0.000 0.534 34 N N -0.502 118.071 118.700 -0.212 0.000 3.046 34 N HA 0.698 5.436 4.740 -0.004 0.000 0.243 34 N C -0.685 174.681 175.510 -0.241 0.000 1.452 34 N CA 0.211 53.170 53.050 -0.152 0.000 0.882 34 N CB 1.339 39.781 38.487 -0.076 0.000 1.425 34 N HN 0.925 nan 8.380 nan 0.000 0.517 35 G N -0.646 108.034 108.800 -0.201 0.000 2.342 35 G HA2 0.063 4.021 3.960 -0.004 0.000 0.220 35 G HA3 0.063 4.021 3.960 -0.004 0.000 0.220 35 G C -1.663 173.126 174.900 -0.184 0.000 1.243 35 G CA -0.511 44.383 45.100 -0.343 0.000 1.083 35 G HN 0.416 nan 8.290 nan 0.000 0.500 49 L N 1.296 122.547 121.223 0.047 0.000 2.201 49 L HA 0.660 4.998 4.340 -0.004 0.000 0.212 49 L C 3.013 179.956 176.870 0.122 0.000 1.105 49 L CA 2.474 57.389 54.840 0.126 0.000 0.775 49 L CB -1.733 40.431 42.059 0.175 0.000 0.913 49 L HN 0.997 nan 8.230 nan 0.000 0.440 50 A N -0.865 121.998 122.820 0.071 0.000 2.070 50 A HA 0.226 4.544 4.320 -0.004 0.000 0.220 50 A C 2.612 180.216 177.584 0.034 0.000 1.159 50 A CA 2.062 54.134 52.037 0.059 0.000 0.656 50 A CB -0.525 18.502 19.000 0.045 0.000 0.800 50 A HN 1.193 nan 8.150 nan 0.000 0.453 51 A N -1.452 121.369 122.820 0.001 0.000 1.963 51 A HA 0.140 4.458 4.320 -0.004 0.000 0.207 51 A C 1.974 179.510 177.584 -0.080 0.000 1.243 51 A CA 1.209 53.232 52.037 -0.024 0.000 0.728 51 A CB -0.289 18.697 19.000 -0.024 0.000 0.895 51 A HN 0.415 nan 8.150 nan 0.000 0.467 52 Q N -0.287 119.414 119.800 -0.165 0.000 2.439 52 Q HA -0.149 4.189 4.340 -0.004 0.000 0.211 52 Q C 0.951 176.604 176.000 -0.580 0.000 0.978 52 Q CA 1.778 57.358 55.803 -0.371 0.000 0.897 52 Q CB -0.307 28.142 28.738 -0.481 0.000 0.956 52 Q HN 0.775 nan 8.270 nan 0.000 0.483 53 H N -2.912 116.162 119.070 0.007 0.000 3.622 53 H HA 0.327 4.881 4.556 -0.003 0.000 0.259 53 H C 0.540 175.872 175.328 0.006 0.000 1.145 53 H CA 0.431 56.482 56.048 0.006 0.000 1.178 53 H CB 0.827 30.593 29.762 0.007 0.000 1.542 53 H HN 0.206 nan 8.280 nan 0.000 0.586 54 G N 2.116 110.964 108.800 0.079 0.000 2.326 54 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.286 54 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.286 54 G C 0.095 175.030 174.900 0.058 0.000 1.096 54 G CA 0.485 45.616 45.100 0.052 0.000 1.003 54 G HN 0.492 nan 8.290 nan 0.000 0.503 55 V N -3.624 116.329 119.914 0.065 0.000 3.114 55 V HA 0.785 4.903 4.120 -0.004 0.000 0.308 55 V C 0.241 176.360 176.094 0.042 0.000 1.168 55 V CA -1.529 60.801 62.300 0.050 0.000 1.015 55 V CB 2.034 33.890 31.823 0.054 0.000 1.050 55 V HN 0.445 nan 8.190 nan 0.000 0.433 56 K N 1.992 122.411 120.400 0.031 0.000 2.171 56 K HA 0.489 4.807 4.320 -0.004 0.000 0.274 56 K C -0.948 175.672 176.600 0.034 0.000 1.110 56 K CA -0.263 56.042 56.287 0.029 0.000 0.952 56 K CB 0.529 33.042 32.500 0.021 0.000 1.309 56 K HN 0.687 nan 8.250 nan 0.000 0.414 57 V N 6.678 126.617 119.914 0.042 0.000 2.348 57 V HA 0.184 4.302 4.120 -0.004 0.000 0.270 57 V C -0.060 176.068 176.094 0.058 0.000 1.037 57 V CA -0.708 61.619 62.300 0.045 0.000 0.872 57 V CB 0.540 32.394 31.823 0.050 0.000 1.002 57 V HN 0.588 nan 8.190 nan 0.000 0.464 58 L N 4.746 126.006 121.223 0.062 0.000 2.376 58 L HA 0.597 4.935 4.340 -0.004 0.000 0.267 58 L C -0.452 176.510 176.870 0.154 0.000 1.035 58 L CA -0.576 54.320 54.840 0.093 0.000 0.800 58 L CB 0.866 42.968 42.059 0.071 0.000 1.290 58 L HN 0.601 nan 8.230 nan 0.000 0.462 59 Y N 0.013 120.321 120.300 0.014 0.000 2.457 59 Y HA 0.424 4.972 4.550 -0.004 0.000 0.343 59 Y C -1.479 174.430 175.900 0.016 0.000 0.994 59 Y CA -0.857 57.252 58.100 0.016 0.000 1.031 59 Y CB 1.946 40.419 38.460 0.022 0.000 1.246 59 Y HN 0.557 nan 8.280 nan 0.000 0.449 60 D N 3.885 124.663 120.400 0.630 0.000 2.386 60 D HA 0.208 4.846 4.640 -0.004 0.000 0.247 60 D C 0.164 176.693 176.300 0.381 0.000 1.336 60 D CA -0.182 53.995 54.000 0.294 0.000 0.976 60 D CB 1.527 42.416 40.800 0.148 0.000 1.257 60 D HN 0.943 nan 8.370 nan 0.000 0.570 61 G N 2.006 110.993 108.800 0.312 0.000 3.061 61 G HA2 0.240 4.198 3.960 -0.004 0.000 0.208 61 G HA3 0.240 4.198 3.960 -0.004 0.000 0.208 61 G C 0.817 175.865 174.900 0.246 0.000 1.175 61 G CA 0.259 45.599 45.100 0.400 0.000 0.812 61 G HN 0.624 nan 8.290 nan 0.000 0.523 62 A N 0.999 123.908 122.820 0.150 0.000 2.583 62 A HA 0.185 4.503 4.320 -0.004 0.000 0.249 62 A C 0.339 177.987 177.584 0.107 0.000 1.035 62 A CA 0.182 52.284 52.037 0.108 0.000 0.777 62 A CB 0.009 19.045 19.000 0.059 0.000 0.942 62 A HN 0.337 nan 8.150 nan 0.000 0.516 63 D N 2.419 122.925 120.400 0.175 0.000 2.346 63 D HA 0.265 4.902 4.640 -0.004 0.000 0.260 63 D C 0.594 176.945 176.300 0.084 0.000 1.252 63 D CA -0.307 53.817 54.000 0.207 0.000 0.895 63 D CB 0.249 41.240 40.800 0.318 0.000 1.097 63 D HN 0.324 nan 8.370 nan 0.000 0.489 64 L N 3.023 124.256 121.223 0.017 0.000 2.622 64 L HA 0.004 4.342 4.340 -0.004 0.000 0.233 64 L C 2.103 178.994 176.870 0.035 0.000 1.156 64 L CA 0.579 55.423 54.840 0.007 0.000 0.866 64 L CB -0.917 41.128 42.059 -0.024 0.000 0.980 64 L HN 0.470 nan 8.230 nan 0.000 0.448 65 S N -1.429 114.310 115.700 0.065 0.000 2.786 65 S HA 0.275 4.743 4.470 -0.004 0.000 0.223 65 S C 0.722 175.355 174.600 0.054 0.000 0.956 65 S CA 0.221 58.465 58.200 0.073 0.000 0.961 65 S CB -0.750 62.511 63.200 0.101 0.000 0.784 65 S HN 0.366 nan 8.310 nan 0.000 0.519 66 K N 0.068 120.480 120.400 0.021 0.000 2.637 66 K HA 0.695 5.012 4.320 -0.004 0.000 0.248 66 K C 0.938 177.454 176.600 -0.139 0.000 0.971 66 K CA -0.392 55.878 56.287 -0.029 0.000 0.858 66 K CB 0.299 32.792 32.500 -0.011 0.000 1.170 66 K HN 0.199 nan 8.250 nan 0.000 0.443 67 G N 0.863 109.471 108.800 -0.320 0.000 2.507 67 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.221 67 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.221 67 G C 1.562 176.148 174.900 -0.524 0.000 1.119 67 G CA 2.191 46.724 45.100 -0.944 0.000 0.751 67 G HN 1.073 nan 8.290 nan 0.000 0.574 68 E N 0.779 120.817 120.200 -0.270 0.000 2.047 68 E HA 0.196 4.543 4.350 -0.004 0.000 0.191 68 E C 2.742 179.282 176.600 -0.099 0.000 0.987 68 E CA 1.781 58.091 56.400 -0.150 0.000 0.799 68 E CB -0.931 28.717 29.700 -0.087 0.000 0.752 68 E HN 0.687 nan 8.360 nan 0.000 0.449 69 A N 0.404 123.180 122.820 -0.074 0.000 1.908 69 A HA -0.014 4.304 4.320 -0.004 0.000 0.218 69 A C 2.733 180.297 177.584 -0.032 0.000 1.181 69 A CA 1.953 53.972 52.037 -0.030 0.000 0.627 69 A CB -0.657 18.344 19.000 0.002 0.000 0.818 69 A HN 0.435 nan 8.150 nan 0.000 0.445 70 V N -0.131 119.749 119.914 -0.057 0.000 2.237 70 V HA -0.274 3.844 4.120 -0.004 0.000 0.245 70 V C 2.556 178.628 176.094 -0.036 0.000 1.046 70 V CA 2.301 64.579 62.300 -0.036 0.000 1.007 70 V CB -0.848 30.965 31.823 -0.017 0.000 0.638 70 V HN 0.539 nan 8.190 nan 0.000 0.445 71 R N 0.145 120.602 120.500 -0.072 0.000 2.211 71 R HA -0.131 4.207 4.340 -0.004 0.000 0.240 71 R C 2.269 178.555 176.300 -0.023 0.000 1.144 71 R CA 1.314 57.382 56.100 -0.053 0.000 0.992 71 R CB -0.634 29.616 30.300 -0.083 0.000 0.869 71 R HN 0.638 nan 8.270 nan 0.000 0.462 72 G N 0.797 109.583 108.800 -0.024 0.000 2.417 72 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.212 72 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.212 72 G C 1.244 176.150 174.900 0.010 0.000 1.187 72 G CA 0.040 45.138 45.100 -0.004 0.000 0.804 72 G HN 0.204 nan 8.290 nan 0.000 0.534 73 L N 1.179 122.408 121.223 0.009 0.000 2.197 73 L HA -0.085 4.253 4.340 -0.004 0.000 0.215 73 L C 2.629 179.512 176.870 0.022 0.000 1.095 73 L CA 1.429 56.281 54.840 0.019 0.000 0.764 73 L CB -0.521 41.548 42.059 0.017 0.000 0.897 73 L HN 0.088 nan 8.230 nan 0.000 0.436 74 V N -0.187 119.741 119.914 0.024 0.000 2.231 74 V HA -0.224 3.894 4.120 -0.004 0.000 0.240 74 V C 2.184 178.310 176.094 0.054 0.000 1.039 74 V CA 2.019 64.344 62.300 0.041 0.000 0.998 74 V CB -0.705 31.148 31.823 0.050 0.000 0.639 74 V HN 0.428 nan 8.190 nan 0.000 0.451 75 D N 0.137 120.580 120.400 0.072 0.000 2.265 75 D HA -0.169 4.469 4.640 -0.004 0.000 0.208 75 D C 1.840 178.153 176.300 0.023 0.000 0.977 75 D CA 0.813 54.860 54.000 0.080 0.000 0.871 75 D CB -0.396 40.465 40.800 0.102 0.000 0.925 75 D HN 0.357 nan 8.370 nan 0.000 0.485 76 N N 0.425 119.137 118.700 0.021 0.000 2.520 76 N HA -0.063 4.675 4.740 -0.004 0.000 0.185 76 N C 1.349 176.862 175.510 0.005 0.000 1.068 76 N CA 0.495 53.553 53.050 0.013 0.000 0.911 76 N CB 0.315 38.814 38.487 0.019 0.000 0.961 76 N HN 0.116 nan 8.380 nan 0.000 0.446 77 A N -0.577 122.242 122.820 -0.000 0.000 2.140 77 A HA 0.127 4.445 4.320 -0.004 0.000 0.209 77 A C 2.070 179.628 177.584 -0.042 0.000 1.181 77 A CA 0.044 52.076 52.037 -0.009 0.000 0.824 77 A CB 0.106 19.108 19.000 0.003 0.000 0.879 77 A HN 0.083 nan 8.150 nan 0.000 0.480 78 V N 1.343 121.209 119.914 -0.081 0.000 2.970 78 V HA -0.173 3.945 4.120 -0.004 0.000 0.260 78 V C 2.479 178.498 176.094 -0.126 0.000 1.100 78 V CA 1.922 64.113 62.300 -0.183 0.000 1.122 78 V CB -0.998 30.576 31.823 -0.415 0.000 0.721 78 V HN 0.765 nan 8.190 nan 0.000 0.483 79 R N -0.432 120.027 120.500 -0.068 0.000 2.191 79 R HA 0.134 4.472 4.340 -0.004 0.000 0.196 79 R C 1.813 178.098 176.300 -0.025 0.000 0.991 79 R CA 0.195 56.270 56.100 -0.042 0.000 1.075 79 R CB -0.256 30.030 30.300 -0.024 0.000 1.040 79 R HN 0.391 nan 8.270 nan 0.000 0.526 80 Q N 0.039 119.829 119.800 -0.017 0.000 2.331 80 Q HA 0.198 4.536 4.340 -0.004 0.000 0.203 80 Q C 1.393 177.389 176.000 -0.007 0.000 0.944 80 Q CA 0.760 56.560 55.803 -0.006 0.000 0.892 80 Q CB 0.455 29.195 28.738 0.004 0.000 0.983 80 Q HN 0.266 nan 8.270 nan 0.000 0.482 81 M N -2.209 117.382 119.600 -0.015 0.000 2.379 81 M HA 0.229 4.707 4.480 -0.004 0.000 0.265 81 M C 1.208 177.494 176.300 -0.024 0.000 1.095 81 M CA 0.814 56.106 55.300 -0.013 0.000 1.075 81 M CB 0.669 33.264 32.600 -0.008 0.000 1.443 81 M HN 0.293 nan 8.290 nan 0.000 0.519 82 G N 2.163 110.939 108.800 -0.040 0.000 2.220 82 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.269 82 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.269 82 G C 0.505 175.367 174.900 -0.062 0.000 0.977 82 G CA 0.996 46.066 45.100 -0.049 0.000 0.634 82 G HN 0.459 nan 8.290 nan 0.000 0.539 83 R N -1.185 119.281 120.500 -0.057 0.000 2.692 83 R HA 0.656 4.993 4.340 -0.004 0.000 0.269 83 R C -2.173 174.110 176.300 -0.028 0.000 1.030 83 R CA -0.899 55.173 56.100 -0.046 0.000 0.882 83 R CB 1.126 31.419 30.300 -0.012 0.000 1.250 83 R HN 0.525 nan 8.270 nan 0.000 0.465 84 I N 2.324 122.893 120.570 -0.000 0.000 2.500 84 I HA 0.349 4.517 4.170 -0.004 0.000 0.286 84 I C -0.914 175.253 176.117 0.085 0.000 1.063 84 I CA -0.129 61.191 61.300 0.034 0.000 1.062 84 I CB 1.854 39.878 38.000 0.040 0.000 1.223 84 I HN 0.735 nan 8.210 nan 0.000 0.435 85 D N 6.458 126.920 120.400 0.103 0.000 2.504 85 D HA 0.339 4.977 4.640 -0.004 0.000 0.276 85 D C 0.036 176.386 176.300 0.084 0.000 1.073 85 D CA 0.821 54.934 54.000 0.189 0.000 0.905 85 D CB 1.141 42.130 40.800 0.314 0.000 1.350 85 D HN 0.297 nan 8.370 nan 0.000 0.496 86 I N 1.981 122.586 120.570 0.059 0.000 2.447 86 I HA 0.231 4.399 4.170 -0.004 0.000 0.287 86 I C -1.345 174.773 176.117 0.001 0.000 1.023 86 I CA -0.878 60.429 61.300 0.012 0.000 1.083 86 I CB 2.779 40.798 38.000 0.031 0.000 1.245 86 I HN -0.182 nan 8.210 nan 0.000 0.434 87 L N 8.613 129.827 121.223 -0.016 0.000 2.319 87 L HA 0.563 4.901 4.340 -0.004 0.000 0.281 87 L C -0.919 175.943 176.870 -0.013 0.000 1.005 87 L CA -0.443 54.392 54.840 -0.008 0.000 0.828 87 L CB 1.667 43.724 42.059 -0.004 0.000 1.227 87 L HN 0.315 nan 8.230 nan 0.000 0.415 88 V N 5.085 124.993 119.914 -0.011 0.000 2.257 88 V HA 0.334 4.452 4.120 -0.004 0.000 0.269 88 V C 0.133 176.220 176.094 -0.011 0.000 1.040 88 V CA -0.562 61.730 62.300 -0.012 0.000 0.813 88 V CB 0.452 32.267 31.823 -0.014 0.000 1.065 88 V HN 0.776 nan 8.190 nan 0.000 0.457 89 N N 3.528 122.225 118.700 -0.005 0.000 2.434 89 N HA 0.047 4.785 4.740 -0.004 0.000 0.273 89 N C 1.017 176.522 175.510 -0.009 0.000 1.210 89 N CA -0.129 52.918 53.050 -0.005 0.000 0.992 89 N CB 0.200 38.692 38.487 0.009 0.000 1.355 89 N HN 0.704 nan 8.380 nan 0.000 0.495 90 N N 1.999 120.691 118.700 -0.014 0.000 2.463 90 N HA 0.073 4.811 4.740 -0.004 0.000 0.183 90 N C 0.074 175.583 175.510 -0.002 0.000 1.064 90 N CA -0.180 52.865 53.050 -0.007 0.000 0.879 90 N CB 0.350 38.831 38.487 -0.010 0.000 1.148 90 N HN 0.404 nan 8.380 nan 0.000 0.451 91 A N -0.098 122.709 122.820 -0.022 0.000 2.546 91 A HA 0.512 4.830 4.320 -0.004 0.000 0.243 91 A C 0.512 178.101 177.584 0.009 0.000 1.063 91 A CA 0.699 52.721 52.037 -0.025 0.000 0.757 91 A CB -0.633 18.323 19.000 -0.074 0.000 0.991 91 A HN 0.481 nan 8.150 nan 0.000 0.503 92 G N 1.411 110.239 108.800 0.047 0.000 2.616 92 G HA2 0.539 4.497 3.960 -0.004 0.000 0.294 92 G HA3 0.539 4.497 3.960 -0.004 0.000 0.294 92 G C -0.765 174.222 174.900 0.145 0.000 1.489 92 G CA -0.181 44.977 45.100 0.096 0.000 0.836 92 G HN 1.256 nan 8.290 nan 0.000 0.527 93 I N -1.731 118.941 120.570 0.169 0.000 3.023 93 I HA 0.936 5.104 4.170 -0.004 0.000 0.312 93 I C -0.886 175.355 176.117 0.208 0.000 1.056 93 I CA -1.448 59.950 61.300 0.165 0.000 1.033 93 I CB 1.865 39.950 38.000 0.141 0.000 1.233 93 I HN 0.566 nan 8.210 nan 0.000 0.462 94 Q N 1.889 121.766 119.800 0.127 0.000 2.397 94 Q HA 0.505 4.843 4.340 -0.004 0.000 0.275 94 Q C -1.726 174.362 176.000 0.146 0.000 1.090 94 Q CA -0.350 55.500 55.803 0.080 0.000 0.809 94 Q CB 1.501 30.163 28.738 -0.125 0.000 1.362 94 Q HN 0.808 nan 8.270 nan 0.000 0.431 95 H N 1.563 120.700 119.070 0.111 0.000 3.083 95 H HA 0.446 5.000 4.556 -0.004 0.000 0.339 95 H C -1.429 173.989 175.328 0.149 0.000 1.020 95 H CA -0.249 55.841 56.048 0.070 0.000 1.360 95 H CB 1.560 31.316 29.762 -0.011 0.000 1.811 95 H HN 0.691 nan 8.280 nan 0.000 0.493 96 T N 3.422 117.952 114.554 -0.040 0.000 2.795 96 T HA 0.761 5.109 4.350 -0.004 0.000 0.282 96 T C -0.624 174.167 174.700 0.150 0.000 0.980 96 T CA -0.012 62.168 62.100 0.134 0.000 1.012 96 T CB 0.876 69.765 68.868 0.035 0.000 0.936 96 T HN 0.742 nan 8.240 nan 0.000 0.457 97 A N 3.097 126.118 122.820 0.335 0.000 2.594 97 A HA 0.491 4.808 4.320 -0.004 0.000 0.301 97 A C -0.843 176.978 177.584 0.395 0.000 1.022 97 A CA -0.926 51.284 52.037 0.288 0.000 0.738 97 A CB 0.476 19.584 19.000 0.180 0.000 1.263 97 A HN 0.748 nan 8.150 nan 0.000 0.409 98 L N 2.510 123.880 121.223 0.245 0.000 2.503 98 L HA 0.039 4.377 4.340 -0.004 0.000 0.287 98 L C 1.743 178.768 176.870 0.259 0.000 1.252 98 L CA 0.082 55.044 54.840 0.204 0.000 0.835 98 L CB 0.169 42.304 42.059 0.127 0.000 1.099 98 L HN 0.807 nan 8.230 nan 0.000 0.516 99 I N 0.657 121.326 120.570 0.164 0.000 2.163 99 I HA -0.266 3.902 4.170 -0.004 0.000 0.243 99 I C 2.418 178.604 176.117 0.114 0.000 1.085 99 I CA 1.343 62.711 61.300 0.113 0.000 1.347 99 I CB -0.334 37.678 38.000 0.021 0.000 1.044 99 I HN 0.802 nan 8.210 nan 0.000 0.408 100 E N 0.663 120.912 120.200 0.082 0.000 2.150 100 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 100 E C 0.782 177.432 176.600 0.083 0.000 0.985 100 E CA 1.268 57.702 56.400 0.057 0.000 0.814 100 E CB -0.518 29.203 29.700 0.036 0.000 0.752 100 E HN 0.525 nan 8.360 nan 0.000 0.466 101 D N 0.089 120.558 120.400 0.115 0.000 2.328 101 D HA 0.058 4.696 4.640 -0.004 0.000 0.221 101 D C -0.408 175.966 176.300 0.123 0.000 1.072 101 D CA -0.113 53.947 54.000 0.100 0.000 0.850 101 D CB -0.427 40.424 40.800 0.086 0.000 0.922 101 D HN 0.068 nan 8.370 nan 0.000 0.516 102 F N 2.458 122.433 119.950 0.042 0.000 2.471 102 F HA 0.222 4.748 4.527 -0.003 0.000 0.365 102 F C -1.888 173.911 175.800 -0.002 0.000 1.095 102 F CA -2.166 55.859 58.000 0.042 0.000 1.174 102 F CB 0.763 39.817 39.000 0.090 0.000 1.105 102 F HN -0.271 nan 8.300 nan 0.000 0.535 103 P HA 0.015 nan 4.420 nan 0.000 0.262 103 P C 0.600 177.966 177.300 0.110 0.000 1.199 103 P CA 0.355 63.402 63.100 -0.088 0.000 0.763 103 P CB 0.731 32.280 31.700 -0.252 0.000 0.790 104 T N 1.214 115.840 114.554 0.120 0.000 2.849 104 T HA -0.184 4.164 4.350 -0.004 0.000 0.270 104 T C 1.524 176.345 174.700 0.202 0.000 1.066 104 T CA 1.137 63.336 62.100 0.166 0.000 1.130 104 T CB -0.222 68.685 68.868 0.065 0.000 0.864 104 T HN 0.528 nan 8.240 nan 0.000 0.481 105 E N 1.244 121.508 120.200 0.108 0.000 2.051 105 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 105 E C 2.079 178.741 176.600 0.103 0.000 0.991 105 E CA 1.113 57.565 56.400 0.086 0.000 0.799 105 E CB -0.005 29.714 29.700 0.032 0.000 0.748 105 E HN 0.227 nan 8.360 nan 0.000 0.449 106 K N 0.674 121.098 120.400 0.040 0.000 2.025 106 K HA -0.149 4.168 4.320 -0.004 0.000 0.207 106 K C 1.920 178.690 176.600 0.283 0.000 1.049 106 K CA 0.991 57.295 56.287 0.028 0.000 0.933 106 K CB -1.083 31.153 32.500 -0.441 0.000 0.714 106 K HN 0.414 nan 8.250 nan 0.000 0.438 107 W N 3.164 124.667 121.300 0.339 0.000 2.302 107 W HA -0.273 4.385 4.660 -0.004 0.000 0.320 107 W C 0.900 177.493 176.519 0.124 0.000 1.241 107 W CA 1.924 59.432 57.345 0.272 0.000 1.264 107 W CB -0.335 29.219 29.460 0.156 0.000 1.154 107 W HN 0.130 nan 8.180 nan 0.000 0.483 108 D N 0.333 120.901 120.400 0.280 0.000 2.264 108 D HA -0.082 4.556 4.640 -0.004 0.000 0.208 108 D C 2.269 178.590 176.300 0.035 0.000 0.966 108 D CA 1.473 55.554 54.000 0.134 0.000 0.864 108 D CB -0.437 40.491 40.800 0.212 0.000 0.933 108 D HN 0.238 nan 8.370 nan 0.000 0.499 109 A N 1.182 124.041 122.820 0.064 0.000 1.840 109 A HA -0.077 4.241 4.320 -0.004 0.000 0.214 109 A C 2.336 179.934 177.584 0.024 0.000 1.198 109 A CA 0.552 52.623 52.037 0.058 0.000 0.608 109 A CB -0.677 18.373 19.000 0.083 0.000 0.839 109 A HN 0.105 nan 8.150 nan 0.000 0.443 110 I N -0.639 119.942 120.570 0.018 0.000 2.194 110 I HA -0.271 3.896 4.170 -0.004 0.000 0.246 110 I C 2.247 178.284 176.117 -0.134 0.000 1.093 110 I CA 1.137 62.432 61.300 -0.008 0.000 1.355 110 I CB -0.323 37.694 38.000 0.029 0.000 1.046 110 I HN 0.229 nan 8.210 nan 0.000 0.413 111 L N 0.441 121.501 121.223 -0.273 0.000 2.156 111 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 111 L C 2.641 179.427 176.870 -0.140 0.000 1.095 111 L CA 1.725 56.388 54.840 -0.295 0.000 0.770 111 L CB -0.903 40.893 42.059 -0.439 0.000 0.914 111 L HN 0.162 nan 8.230 nan 0.000 0.439 112 A N -0.762 122.017 122.820 -0.068 0.000 1.858 112 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 112 A C 2.188 179.781 177.584 0.014 0.000 1.190 112 A CA 1.994 54.033 52.037 0.003 0.000 0.617 112 A CB -0.793 18.230 19.000 0.038 0.000 0.827 112 A HN 0.286 nan 8.150 nan 0.000 0.443 113 L N -0.059 121.170 121.223 0.010 0.000 2.004 113 L HA -0.026 4.312 4.340 -0.004 0.000 0.205 113 L C 1.903 178.763 176.870 -0.017 0.000 1.089 113 L CA 2.288 57.137 54.840 0.015 0.000 0.756 113 L CB -1.021 41.059 42.059 0.036 0.000 0.900 113 L HN 0.363 nan 8.230 nan 0.000 0.440 114 N N -0.638 118.046 118.700 -0.027 0.000 2.133 114 N HA -0.249 4.488 4.740 -0.004 0.000 0.193 114 N C 1.443 176.888 175.510 -0.109 0.000 1.012 114 N CA 2.205 55.215 53.050 -0.066 0.000 0.871 114 N CB -0.332 38.099 38.487 -0.093 0.000 1.011 114 N HN 0.366 nan 8.380 nan 0.000 0.435 115 L N -1.109 120.037 121.223 -0.127 0.000 2.590 115 L HA 0.275 4.613 4.340 -0.004 0.000 0.181 115 L C 1.827 178.591 176.870 -0.176 0.000 1.134 115 L CA 0.870 55.613 54.840 -0.161 0.000 0.850 115 L CB -0.742 41.203 42.059 -0.190 0.000 1.172 115 L HN -0.095 nan 8.230 nan 0.000 0.498 116 S N 0.517 116.137 115.700 -0.133 0.000 2.383 116 S HA -0.159 4.309 4.470 -0.004 0.000 0.229 116 S C 2.034 176.599 174.600 -0.059 0.000 1.030 116 S CA 1.204 59.336 58.200 -0.113 0.000 1.002 116 S CB -0.620 62.578 63.200 -0.004 0.000 0.829 116 S HN 0.596 nan 8.310 nan 0.000 0.467 117 A N 1.125 123.957 122.820 0.019 0.000 1.933 117 A HA -0.055 4.263 4.320 -0.004 0.000 0.218 117 A C 2.311 179.889 177.584 -0.010 0.000 1.175 117 A CA 1.487 53.561 52.037 0.062 0.000 0.628 117 A CB -0.819 18.199 19.000 0.030 0.000 0.814 117 A HN 0.364 nan 8.150 nan 0.000 0.444 118 V N -1.054 118.820 119.914 -0.067 0.000 2.343 118 V HA -0.230 3.888 4.120 -0.004 0.000 0.247 118 V C 2.298 178.338 176.094 -0.091 0.000 1.051 118 V CA 2.049 64.318 62.300 -0.052 0.000 1.036 118 V CB -1.015 30.783 31.823 -0.042 0.000 0.654 118 V HN 0.687 nan 8.190 nan 0.000 0.451 119 F N 1.050 120.692 119.950 -0.514 0.000 2.186 119 F HA -0.133 4.391 4.527 -0.004 0.000 0.299 119 F C 2.211 177.861 175.800 -0.250 0.000 1.090 119 F CA 1.868 59.464 58.000 -0.673 0.000 1.307 119 F CB -0.603 37.810 39.000 -0.980 0.000 1.019 119 F HN 0.280 nan 8.300 nan 0.000 0.489 120 H N -0.771 118.007 119.070 -0.486 0.000 2.333 120 H HA 0.065 4.619 4.556 -0.003 0.000 0.302 120 H C 2.564 177.718 175.328 -0.289 0.000 1.075 120 H CA 1.053 56.799 56.048 -0.504 0.000 1.348 120 H CB -0.799 28.814 29.762 -0.248 0.000 1.393 120 H HN 0.377 nan 8.280 nan 0.000 0.509 121 G N -0.375 108.406 108.800 -0.033 0.000 2.440 121 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.218 121 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.218 121 G C 1.689 176.579 174.900 -0.017 0.000 1.154 121 G CA 1.513 46.604 45.100 -0.015 0.000 0.767 121 G HN 0.328 nan 8.290 nan 0.000 0.552 122 T N 1.503 116.063 114.554 0.011 0.000 2.821 122 T HA 0.057 4.404 4.350 -0.004 0.000 0.267 122 T C 2.778 177.481 174.700 0.005 0.000 1.046 122 T CA 1.379 63.520 62.100 0.069 0.000 1.139 122 T CB -0.299 68.743 68.868 0.289 0.000 0.871 122 T HN 0.372 nan 8.240 nan 0.000 0.454 123 A N 1.044 123.800 122.820 -0.106 0.000 2.015 123 A HA 0.253 4.571 4.320 -0.004 0.000 0.219 123 A C 2.454 179.970 177.584 -0.112 0.000 1.163 123 A CA 1.597 53.543 52.037 -0.151 0.000 0.646 123 A CB -0.668 18.078 19.000 -0.422 0.000 0.806 123 A HN 0.500 nan 8.150 nan 0.000 0.448 124 A N -0.959 121.805 122.820 -0.094 0.000 2.081 124 A HA 0.494 4.812 4.320 -0.004 0.000 0.214 124 A C 2.246 179.806 177.584 -0.040 0.000 1.158 124 A CA 1.272 53.270 52.037 -0.066 0.000 0.724 124 A CB -0.461 18.521 19.000 -0.030 0.000 0.826 124 A HN 0.775 nan 8.150 nan 0.000 0.463 125 A N 0.042 122.853 122.820 -0.016 0.000 1.878 125 A HA 0.160 4.478 4.320 -0.004 0.000 0.213 125 A C 2.004 179.579 177.584 -0.015 0.000 1.192 125 A CA 0.954 53.005 52.037 0.024 0.000 0.619 125 A CB -0.612 18.400 19.000 0.021 0.000 0.837 125 A HN 0.381 nan 8.150 nan 0.000 0.446 126 L N -0.211 120.986 121.223 -0.043 0.000 2.051 126 L HA -0.202 4.136 4.340 -0.004 0.000 0.214 126 L C -0.455 176.368 176.870 -0.079 0.000 1.076 126 L CA 1.962 56.769 54.840 -0.054 0.000 0.758 126 L CB -1.670 40.360 42.059 -0.048 0.000 0.890 126 L HN 0.250 nan 8.230 nan 0.000 0.433 127 P HA -0.175 nan 4.420 nan 0.000 0.216 127 P C 1.350 178.545 177.300 -0.175 0.000 1.153 127 P CA 1.487 64.462 63.100 -0.208 0.000 0.858 127 P CB -0.100 31.396 31.700 -0.340 0.000 0.789 128 H N -1.862 117.207 119.070 -0.001 0.000 2.372 128 H HA 0.129 4.683 4.556 -0.003 0.000 0.301 128 H C 2.026 177.360 175.328 0.011 0.000 1.065 128 H CA 1.161 57.213 56.048 0.006 0.000 1.364 128 H CB -0.891 28.876 29.762 0.008 0.000 1.406 128 H HN 0.180 nan 8.280 nan 0.000 0.521 129 M N 0.678 120.344 119.600 0.109 0.000 2.117 129 M HA -0.151 4.327 4.480 -0.004 0.000 0.262 129 M C 2.177 178.498 176.300 0.034 0.000 1.065 129 M CA 1.515 56.846 55.300 0.053 0.000 1.114 129 M CB -0.176 32.413 32.600 -0.018 0.000 1.361 129 M HN 0.118 nan 8.290 nan 0.000 0.408 130 K N 0.664 121.071 120.400 0.011 0.000 2.097 130 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 130 K C 2.519 179.135 176.600 0.026 0.000 1.049 130 K CA 1.726 58.016 56.287 0.005 0.000 0.933 130 K CB -0.348 32.143 32.500 -0.014 0.000 0.717 130 K HN 0.364 nan 8.250 nan 0.000 0.442 131 K N 1.709 122.134 120.400 0.043 0.000 2.026 131 K HA -0.204 4.114 4.320 -0.004 0.000 0.208 131 K C 1.970 178.607 176.600 0.061 0.000 1.048 131 K CA 1.682 58.002 56.287 0.054 0.000 0.929 131 K CB -0.869 31.679 32.500 0.081 0.000 0.713 131 K HN 0.347 nan 8.250 nan 0.000 0.439 132 Q N -1.874 117.975 119.800 0.082 0.000 2.079 132 Q HA 0.120 4.458 4.340 -0.004 0.000 0.200 132 Q C 1.411 177.469 176.000 0.097 0.000 0.974 132 Q CA 1.008 56.866 55.803 0.091 0.000 0.840 132 Q CB 0.188 29.001 28.738 0.126 0.000 0.898 132 Q HN 0.808 nan 8.270 nan 0.000 0.430 133 G N 0.306 109.165 108.800 0.098 0.000 2.131 133 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.201 133 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.201 133 G C -0.556 174.450 174.900 0.177 0.000 1.000 133 G CA -0.056 45.101 45.100 0.096 0.000 0.680 133 G HN 0.262 nan 8.290 nan 0.000 0.514 134 F N -0.027 119.920 119.950 -0.005 0.000 2.622 134 F HA 0.625 5.150 4.527 -0.003 0.000 0.318 134 F C -0.146 175.649 175.800 -0.009 0.000 1.135 134 F CA 0.227 58.220 58.000 -0.012 0.000 1.015 134 F CB 1.666 40.659 39.000 -0.012 0.000 1.275 134 F HN 0.695 nan 8.300 nan 0.000 0.457 135 G N 4.567 112.817 108.800 -0.917 0.000 2.732 135 G HA2 0.581 4.539 3.960 -0.004 0.000 0.296 135 G HA3 0.581 4.539 3.960 -0.004 0.000 0.296 135 G C -2.097 172.394 174.900 -0.680 0.000 1.448 135 G CA -0.994 43.726 45.100 -0.632 0.000 0.911 135 G HN 0.500 nan 8.290 nan 0.000 0.528 136 R N 1.834 122.076 120.500 -0.430 0.000 2.734 136 R HA 0.244 4.582 4.340 -0.004 0.000 0.268 136 R C -0.550 175.656 176.300 -0.156 0.000 1.785 136 R CA -0.496 55.429 56.100 -0.292 0.000 1.461 136 R CB 1.048 31.201 30.300 -0.246 0.000 1.308 136 R HN 0.539 nan 8.270 nan 0.000 0.586 137 I N 4.076 124.566 120.570 -0.133 0.000 2.396 137 I HA 0.288 4.456 4.170 -0.004 0.000 0.289 137 I C 0.419 176.498 176.117 -0.065 0.000 1.056 137 I CA -0.024 61.230 61.300 -0.077 0.000 1.365 137 I CB 0.707 38.671 38.000 -0.061 0.000 1.407 137 I HN 0.272 nan 8.210 nan 0.000 0.509 138 I N 6.781 127.325 120.570 -0.043 0.000 2.420 138 I HA 0.279 4.447 4.170 -0.004 0.000 0.282 138 I C -0.491 175.615 176.117 -0.018 0.000 1.019 138 I CA -0.394 60.884 61.300 -0.035 0.000 1.130 138 I CB 0.864 38.843 38.000 -0.035 0.000 1.262 138 I HN 0.571 nan 8.210 nan 0.000 0.454 139 N N 6.602 125.294 118.700 -0.013 0.000 2.479 139 N HA 0.419 5.157 4.740 -0.004 0.000 0.285 139 N C -0.652 174.847 175.510 -0.017 0.000 1.075 139 N CA -0.788 52.260 53.050 -0.004 0.000 0.967 139 N CB 1.780 40.277 38.487 0.016 0.000 1.137 139 N HN 0.372 nan 8.380 nan 0.000 0.472 140 I N 2.683 123.243 120.570 -0.016 0.000 2.256 140 I HA 0.171 4.339 4.170 -0.004 0.000 0.294 140 I C 1.031 177.127 176.117 -0.036 0.000 1.127 140 I CA -0.018 61.272 61.300 -0.017 0.000 1.247 140 I CB -0.561 37.441 38.000 0.003 0.000 1.460 140 I HN 0.635 nan 8.210 nan 0.000 0.511 141 A N 5.028 127.809 122.820 -0.064 0.000 3.951 141 A HA 0.636 4.954 4.320 -0.004 0.000 0.167 141 A C 0.690 178.204 177.584 -0.117 0.000 1.664 141 A CA 0.389 52.358 52.037 -0.114 0.000 1.093 141 A CB 0.233 19.153 19.000 -0.135 0.000 1.149 141 A HN 0.615 nan 8.150 nan 0.000 0.424 142 S N -5.474 110.126 115.700 -0.166 0.000 2.707 142 S HA 0.417 4.885 4.470 -0.004 0.000 0.270 142 S C 0.331 174.717 174.600 -0.356 0.000 1.031 142 S CA 0.612 58.695 58.200 -0.195 0.000 0.866 142 S CB 0.166 63.340 63.200 -0.043 0.000 1.114 142 S HN 1.786 nan 8.310 nan 0.000 0.465 143 A N 0.874 123.318 122.820 -0.625 0.000 2.070 143 A HA 0.029 4.347 4.320 -0.004 0.000 0.220 143 A C 1.226 178.402 177.584 -0.679 0.000 1.159 143 A CA 1.849 53.381 52.037 -0.842 0.000 0.656 143 A CB -1.138 16.853 19.000 -1.682 0.000 0.800 143 A HN 0.882 nan 8.150 nan 0.000 0.453 144 H N -1.136 117.683 119.070 -0.418 0.000 2.562 144 H HA 0.141 4.695 4.556 -0.004 0.000 0.272 144 H C 1.821 177.034 175.328 -0.191 0.000 1.019 144 H CA 0.191 56.135 56.048 -0.174 0.000 1.160 144 H CB 0.175 29.962 29.762 0.042 0.000 1.334 144 H HN 0.504 nan 8.280 nan 0.000 0.611 145 G N -0.746 107.865 108.800 -0.315 0.000 3.126 145 G HA2 0.101 4.059 3.960 -0.004 0.000 0.224 145 G HA3 0.101 4.059 3.960 -0.004 0.000 0.224 145 G C 0.947 175.268 174.900 -0.966 0.000 1.142 145 G CA -0.067 44.707 45.100 -0.543 0.000 0.759 145 G HN 0.285 nan 8.290 nan 0.000 0.550 146 L N -0.344 120.487 121.223 -0.654 0.000 2.730 146 L HA 0.302 4.640 4.340 -0.004 0.000 0.236 146 L C 0.628 177.431 176.870 -0.112 0.000 1.061 146 L CA 0.052 54.648 54.840 -0.407 0.000 0.898 146 L CB 0.656 42.569 42.059 -0.244 0.000 1.270 146 L HN 0.099 nan 8.230 nan 0.000 0.500 147 V N -3.138 116.760 119.914 -0.027 0.000 3.156 147 V HA 0.978 5.096 4.120 -0.004 0.000 0.311 147 V C -0.691 175.596 176.094 0.321 0.000 1.208 147 V CA -0.600 61.798 62.300 0.163 0.000 1.063 147 V CB 1.601 33.494 31.823 0.118 0.000 1.098 147 V HN -0.023 nan 8.190 nan 0.000 0.452 148 A N 0.103 123.106 122.820 0.305 0.000 2.485 148 A HA 0.989 5.307 4.320 -0.004 0.000 0.292 148 A C -0.414 177.374 177.584 0.340 0.000 1.147 148 A CA -0.564 51.664 52.037 0.318 0.000 0.750 148 A CB 1.816 20.907 19.000 0.152 0.000 1.331 148 A HN 1.237 nan 8.150 nan 0.000 0.419 149 S N -0.698 115.155 115.700 0.255 0.000 2.546 149 S HA 0.703 5.171 4.470 -0.004 0.000 0.274 149 S C -0.152 174.529 174.600 0.135 0.000 1.121 149 S CA -0.053 58.295 58.200 0.246 0.000 0.887 149 S CB 1.749 65.178 63.200 0.381 0.000 1.094 149 S HN 1.612 nan 8.310 nan 0.000 0.474 150 A N 1.725 124.626 122.820 0.134 0.000 2.462 150 A HA 0.532 4.849 4.320 -0.004 0.000 0.243 150 A C 0.683 178.337 177.584 0.117 0.000 1.076 150 A CA 0.010 52.111 52.037 0.107 0.000 0.773 150 A CB -0.716 18.343 19.000 0.098 0.000 1.010 150 A HN 1.095 nan 8.150 nan 0.000 0.493 151 N N -0.056 118.717 118.700 0.122 0.000 2.829 151 N HA -0.142 4.596 4.740 -0.004 0.000 0.250 151 N C -0.411 175.224 175.510 0.209 0.000 1.090 151 N CA 1.125 54.277 53.050 0.171 0.000 0.781 151 N CB -0.865 37.716 38.487 0.157 0.000 1.124 151 N HN 0.747 nan 8.380 nan 0.000 0.559 152 K N -0.090 120.392 120.400 0.135 0.000 3.012 152 K HA 0.133 4.451 4.320 -0.004 0.000 0.207 152 K C 1.086 177.710 176.600 0.040 0.000 1.130 152 K CA 0.392 56.753 56.287 0.123 0.000 1.021 152 K CB 0.659 33.158 32.500 -0.002 0.000 0.736 152 K HN 0.252 nan 8.250 nan 0.000 0.448 153 S N 0.202 115.887 115.700 -0.026 0.000 2.392 153 S HA -0.268 4.200 4.470 -0.004 0.000 0.232 153 S C 2.108 176.640 174.600 -0.113 0.000 1.041 153 S CA 1.417 59.576 58.200 -0.068 0.000 1.026 153 S CB -0.174 62.983 63.200 -0.071 0.000 0.845 153 S HN 0.367 nan 8.310 nan 0.000 0.465 154 A N 0.325 122.956 122.820 -0.316 0.000 1.897 154 A HA 0.097 4.415 4.320 -0.004 0.000 0.215 154 A C 2.029 179.476 177.584 -0.227 0.000 1.181 154 A CA 1.164 52.931 52.037 -0.451 0.000 0.620 154 A CB -1.105 17.642 19.000 -0.423 0.000 0.821 154 A HN 0.625 nan 8.150 nan 0.000 0.443 155 Y N 0.564 120.781 120.300 -0.139 0.000 2.109 155 Y HA -0.193 4.355 4.550 -0.003 0.000 0.285 155 Y C 2.455 178.314 175.900 -0.069 0.000 1.131 155 Y CA 2.131 60.185 58.100 -0.078 0.000 1.121 155 Y CB -0.240 38.206 38.460 -0.024 0.000 0.987 155 Y HN 0.073 nan 8.280 nan 0.000 0.495 156 V N 0.619 120.555 119.914 0.037 0.000 2.282 156 V HA -0.414 3.704 4.120 -0.004 0.000 0.249 156 V C 2.599 178.712 176.094 0.032 0.000 1.057 156 V CA 1.932 64.267 62.300 0.059 0.000 1.032 156 V CB -1.704 30.149 31.823 0.049 0.000 0.645 156 V HN 0.600 nan 8.190 nan 0.000 0.447 157 A N 0.025 122.791 122.820 -0.089 0.000 1.858 157 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 157 A C 2.465 179.973 177.584 -0.126 0.000 1.190 157 A CA 2.375 54.343 52.037 -0.114 0.000 0.617 157 A CB -0.995 17.930 19.000 -0.126 0.000 0.827 157 A HN 0.604 nan 8.150 nan 0.000 0.443 158 A N -0.565 122.115 122.820 -0.233 0.000 1.883 158 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 158 A C 2.104 179.572 177.584 -0.194 0.000 1.186 158 A CA 2.007 53.901 52.037 -0.239 0.000 0.624 158 A CB -0.392 18.434 19.000 -0.291 0.000 0.822 158 A HN 0.352 nan 8.150 nan 0.000 0.444 159 K N -0.538 119.714 120.400 -0.247 0.000 2.026 159 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 159 K C 1.827 178.359 176.600 -0.113 0.000 1.048 159 K CA 1.938 58.082 56.287 -0.238 0.000 0.929 159 K CB -0.838 31.451 32.500 -0.351 0.000 0.713 159 K HN 0.701 nan 8.250 nan 0.000 0.439 160 H N -0.313 118.677 119.070 -0.133 0.000 2.387 160 H HA -0.068 4.486 4.556 -0.004 0.000 0.299 160 H C 2.040 177.329 175.328 -0.065 0.000 1.099 160 H CA 1.751 57.750 56.048 -0.081 0.000 1.315 160 H CB -0.509 29.219 29.762 -0.057 0.000 1.380 160 H HN 0.393 nan 8.280 nan 0.000 0.513 161 G N -0.198 108.629 108.800 0.045 0.000 2.418 161 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.217 161 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.217 161 G C 1.876 176.788 174.900 0.021 0.000 1.158 161 G CA 1.175 46.279 45.100 0.006 0.000 0.771 161 G HN 0.302 nan 8.290 nan 0.000 0.545 162 V N 0.565 120.467 119.914 -0.020 0.000 2.255 162 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 162 V C 3.044 179.169 176.094 0.052 0.000 1.051 162 V CA 1.684 63.997 62.300 0.022 0.000 1.018 162 V CB -0.663 31.132 31.823 -0.046 0.000 0.641 162 V HN 0.249 nan 8.190 nan 0.000 0.445 163 V N 0.902 120.802 119.914 -0.024 0.000 2.250 163 V HA -0.324 3.794 4.120 -0.004 0.000 0.253 163 V C 2.617 178.705 176.094 -0.009 0.000 1.065 163 V CA 2.575 64.847 62.300 -0.046 0.000 1.039 163 V CB -1.559 30.195 31.823 -0.114 0.000 0.647 163 V HN 0.644 nan 8.190 nan 0.000 0.446 164 G N -1.581 107.231 108.800 0.019 0.000 2.422 164 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.218 164 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.218 164 G C 1.528 176.456 174.900 0.046 0.000 1.146 164 G CA 0.930 46.046 45.100 0.027 0.000 0.769 164 G HN 0.477 nan 8.290 nan 0.000 0.547 165 F N 2.285 122.206 119.950 -0.049 0.000 2.134 165 F HA -0.070 4.455 4.527 -0.003 0.000 0.299 165 F C 2.847 178.628 175.800 -0.033 0.000 1.097 165 F CA 1.964 59.940 58.000 -0.041 0.000 1.264 165 F CB -0.611 38.369 39.000 -0.034 0.000 1.001 165 F HN 0.108 nan 8.300 nan 0.000 0.479 166 T N 0.796 115.330 114.554 -0.032 0.000 2.665 166 T HA -0.254 4.094 4.350 -0.004 0.000 0.268 166 T C 1.917 176.513 174.700 -0.174 0.000 1.035 166 T CA 2.052 64.084 62.100 -0.114 0.000 1.151 166 T CB -0.309 68.534 68.868 -0.041 0.000 0.862 166 T HN 0.284 nan 8.240 nan 0.000 0.438 167 K N 0.520 120.844 120.400 -0.127 0.000 2.097 167 K HA -0.037 4.281 4.320 -0.004 0.000 0.206 167 K C 2.302 178.810 176.600 -0.153 0.000 1.049 167 K CA 0.991 57.208 56.287 -0.116 0.000 0.933 167 K CB -0.394 32.060 32.500 -0.076 0.000 0.717 167 K HN 0.180 nan 8.250 nan 0.000 0.442 168 V N 1.351 121.140 119.914 -0.208 0.000 2.548 168 V HA -0.188 3.930 4.120 -0.004 0.000 0.249 168 V C 2.044 177.967 176.094 -0.285 0.000 1.055 168 V CA 1.905 64.071 62.300 -0.224 0.000 1.065 168 V CB -0.532 31.153 31.823 -0.229 0.000 0.681 168 V HN 0.385 nan 8.190 nan 0.000 0.462 169 T N 0.556 114.857 114.554 -0.421 0.000 2.788 169 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 169 T C 2.090 176.663 174.700 -0.212 0.000 1.044 169 T CA 1.533 63.412 62.100 -0.367 0.000 1.139 169 T CB -0.353 68.264 68.868 -0.418 0.000 0.867 169 T HN 0.559 nan 8.240 nan 0.000 0.454 170 A N 1.437 124.147 122.820 -0.183 0.000 1.873 170 A HA 0.053 4.371 4.320 -0.004 0.000 0.215 170 A C 2.285 179.805 177.584 -0.108 0.000 1.186 170 A CA 1.120 53.079 52.037 -0.130 0.000 0.616 170 A CB -0.855 18.077 19.000 -0.113 0.000 0.823 170 A HN 0.469 nan 8.150 nan 0.000 0.442 171 L N -0.766 120.393 121.223 -0.107 0.000 2.191 171 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 171 L C 2.403 179.227 176.870 -0.077 0.000 1.103 171 L CA 1.343 56.133 54.840 -0.082 0.000 0.769 171 L CB -0.485 41.528 42.059 -0.076 0.000 0.908 171 L HN 0.472 nan 8.230 nan 0.000 0.438 172 E N -0.629 119.514 120.200 -0.094 0.000 2.285 172 E HA -0.107 4.241 4.350 -0.004 0.000 0.194 172 E C 1.417 177.975 176.600 -0.069 0.000 0.997 172 E CA 1.398 57.752 56.400 -0.077 0.000 0.845 172 E CB 0.209 29.856 29.700 -0.088 0.000 0.782 172 E HN 0.508 nan 8.360 nan 0.000 0.491 173 T N -2.451 112.054 114.554 -0.081 0.000 3.132 173 T HA 0.450 4.798 4.350 -0.004 0.000 0.274 173 T C 0.392 175.051 174.700 -0.067 0.000 1.011 173 T CA -0.319 61.737 62.100 -0.073 0.000 0.899 173 T CB 0.615 69.429 68.868 -0.090 0.000 1.089 173 T HN 0.043 nan 8.240 nan 0.000 0.543 174 A N 0.759 123.541 122.820 -0.062 0.000 2.524 174 A HA 0.555 4.873 4.320 -0.004 0.000 0.250 174 A C 1.705 179.265 177.584 -0.040 0.000 1.078 174 A CA 0.367 52.373 52.037 -0.053 0.000 0.761 174 A CB -1.088 17.883 19.000 -0.048 0.000 1.012 174 A HN 1.571 nan 8.150 nan 0.000 0.500 175 G N 1.654 110.432 108.800 -0.036 0.000 2.159 175 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.256 175 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.256 175 G C 0.432 175.321 174.900 -0.018 0.000 0.977 175 G CA 0.703 45.789 45.100 -0.023 0.000 0.652 175 G HN 0.841 nan 8.290 nan 0.000 0.531 176 Q N -0.600 119.185 119.800 -0.025 0.000 2.188 176 Q HA 0.442 4.780 4.340 -0.004 0.000 0.212 176 Q C 1.650 177.644 176.000 -0.010 0.000 0.846 176 Q CA 0.299 56.092 55.803 -0.016 0.000 0.989 176 Q CB 0.707 29.432 28.738 -0.023 0.000 1.114 176 Q HN 1.435 nan 8.270 nan 0.000 0.488 177 G N 1.420 110.213 108.800 -0.012 0.000 2.143 177 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.248 177 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.248 177 G C -0.009 174.832 174.900 -0.098 0.000 0.991 177 G CA 0.035 45.139 45.100 0.007 0.000 0.689 177 G HN 0.355 nan 8.290 nan 0.000 0.522 178 I N 1.038 121.529 120.570 -0.131 0.000 2.498 178 I HA 0.608 4.776 4.170 -0.004 0.000 0.290 178 I C 0.371 176.383 176.117 -0.176 0.000 1.032 178 I CA -0.393 60.780 61.300 -0.212 0.000 1.073 178 I CB 2.413 40.315 38.000 -0.163 0.000 1.251 178 I HN 0.253 nan 8.210 nan 0.000 0.426 179 T N 2.153 116.582 114.554 -0.210 0.000 2.930 179 T HA 0.922 5.270 4.350 -0.004 0.000 0.290 179 T C -0.774 173.834 174.700 -0.153 0.000 1.052 179 T CA -0.902 61.102 62.100 -0.160 0.000 1.017 179 T CB 2.294 71.071 68.868 -0.152 0.000 1.137 179 T HN 0.773 nan 8.240 nan 0.000 0.511 180 A N 2.084 124.829 122.820 -0.126 0.000 2.437 180 A HA 0.768 5.086 4.320 -0.004 0.000 0.293 180 A C -0.928 176.600 177.584 -0.093 0.000 1.038 180 A CA -0.887 51.084 52.037 -0.110 0.000 0.708 180 A CB 1.042 19.969 19.000 -0.121 0.000 1.251 180 A HN 0.829 nan 8.150 nan 0.000 0.409 181 N N -0.033 118.621 118.700 -0.076 0.000 2.647 181 N HA 0.756 5.494 4.740 -0.004 0.000 0.266 181 N C -1.002 174.479 175.510 -0.048 0.000 1.373 181 N CA -0.411 52.602 53.050 -0.062 0.000 0.807 181 N CB 2.481 40.932 38.487 -0.060 0.000 1.513 181 N HN 0.908 nan 8.380 nan 0.000 0.505 182 A N 1.034 123.826 122.820 -0.046 0.000 2.319 182 A HA 0.623 4.941 4.320 -0.004 0.000 0.310 182 A C -0.427 177.129 177.584 -0.048 0.000 1.152 182 A CA -0.568 51.441 52.037 -0.047 0.000 0.783 182 A CB 0.345 19.310 19.000 -0.059 0.000 1.184 182 A HN 0.582 nan 8.150 nan 0.000 0.474 183 I N 1.688 122.235 120.570 -0.039 0.000 2.342 183 I HA 0.194 4.362 4.170 -0.004 0.000 0.291 183 I C -0.428 175.652 176.117 -0.062 0.000 1.010 183 I CA -0.228 61.052 61.300 -0.034 0.000 1.308 183 I CB 1.238 39.232 38.000 -0.011 0.000 1.400 183 I HN 0.593 nan 8.210 nan 0.000 0.488 184 C N 7.758 127.006 119.300 -0.086 0.000 2.288 184 C HA 0.342 4.800 4.460 -0.004 0.000 0.328 184 C C -2.162 172.738 174.990 -0.151 0.000 1.071 184 C CA -1.698 57.233 59.018 -0.145 0.000 1.594 184 C CB -0.829 26.794 27.740 -0.195 0.000 1.700 184 C HN 0.470 nan 8.230 nan 0.000 0.436 185 P HA 0.260 nan 4.420 nan 0.000 0.269 185 P C 0.569 177.782 177.300 -0.145 0.000 1.215 185 P CA 0.777 63.842 63.100 -0.059 0.000 0.780 185 P CB 0.728 32.438 31.700 0.016 0.000 0.898 186 G N 0.325 109.099 108.800 -0.044 0.000 2.641 186 G HA2 0.247 4.205 3.960 -0.004 0.000 0.239 186 G HA3 0.247 4.205 3.960 -0.004 0.000 0.239 186 G C -1.105 173.918 174.900 0.206 0.000 1.402 186 G CA -1.010 44.076 45.100 -0.024 0.000 1.046 186 G HN 0.446 nan 8.290 nan 0.000 0.565 187 W N 0.050 121.551 121.300 0.336 0.000 2.417 187 W HA 0.332 4.990 4.660 -0.003 0.000 0.332 187 W C 0.494 177.207 176.519 0.323 0.000 1.413 187 W CA -0.709 56.812 57.345 0.293 0.000 1.299 187 W CB 0.469 30.019 29.460 0.149 0.000 1.304 187 W HN 0.106 nan 8.180 nan 0.000 0.565 188 V N 2.828 123.122 119.914 0.634 0.000 5.548 188 V HA 0.516 4.633 4.120 -0.004 0.000 0.276 188 V C -0.518 175.774 176.094 0.329 0.000 1.512 188 V CA -0.972 61.583 62.300 0.425 0.000 0.718 188 V CB 1.436 33.413 31.823 0.257 0.000 1.393 188 V HN 0.351 nan 8.190 nan 0.000 0.415 189 R N 0.188 120.747 120.500 0.098 0.000 2.921 189 R HA 0.572 4.910 4.340 -0.004 0.000 0.269 189 R C -1.291 174.982 176.300 -0.045 0.000 1.696 189 R CA 0.303 56.350 56.100 -0.088 0.000 1.161 189 R CB 0.990 31.122 30.300 -0.280 0.000 1.337 189 R HN 0.770 nan 8.270 nan 0.000 0.496 213 R N 0.895 121.426 120.500 0.051 0.000 2.341 213 R HA -0.062 4.276 4.340 -0.004 0.000 0.213 213 R C 1.671 177.954 176.300 -0.028 0.000 1.082 213 R CA 1.312 57.419 56.100 0.012 0.000 1.017 213 R CB -0.072 30.245 30.300 0.029 0.000 0.860 213 R HN 0.762 nan 8.270 nan 0.000 0.473 214 E N 0.605 120.793 120.200 -0.020 0.000 2.299 214 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 214 E C 1.659 178.245 176.600 -0.024 0.000 0.998 214 E CA 0.230 56.617 56.400 -0.021 0.000 0.851 214 E CB 0.217 29.910 29.700 -0.012 0.000 0.795 214 E HN 0.153 nan 8.360 nan 0.000 0.492 215 L N 0.550 121.744 121.223 -0.048 0.000 2.179 215 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 215 L C 1.838 178.727 176.870 0.032 0.000 1.096 215 L CA 1.271 56.079 54.840 -0.053 0.000 0.779 215 L CB -0.102 41.807 42.059 -0.249 0.000 0.922 215 L HN 0.167 nan 8.230 nan 0.000 0.443 216 L N -1.360 119.817 121.223 -0.077 0.000 2.044 216 L HA -0.124 4.214 4.340 -0.004 0.000 0.205 216 L C 2.670 179.501 176.870 -0.065 0.000 1.075 216 L CA 1.301 56.109 54.840 -0.053 0.000 0.747 216 L CB -0.885 41.003 42.059 -0.286 0.000 0.903 216 L HN 0.329 nan 8.230 nan 0.000 0.435 217 S N -0.261 115.397 115.700 -0.071 0.000 2.407 217 S HA -0.304 4.164 4.470 -0.004 0.000 0.235 217 S C 1.924 176.471 174.600 -0.089 0.000 1.036 217 S CA 2.056 60.214 58.200 -0.071 0.000 1.013 217 S CB -0.169 63.003 63.200 -0.047 0.000 0.820 217 S HN 0.472 nan 8.310 nan 0.000 0.476 218 E N -0.816 119.337 120.200 -0.077 0.000 2.112 218 E HA -0.046 4.302 4.350 -0.004 0.000 0.190 218 E C 1.706 178.147 176.600 -0.265 0.000 0.979 218 E CA 0.715 57.050 56.400 -0.109 0.000 0.814 218 E CB 0.108 29.785 29.700 -0.037 0.000 0.762 218 E HN 0.311 nan 8.360 nan 0.000 0.460 219 K N -0.226 119.927 120.400 -0.411 0.000 2.367 219 K HA 0.127 4.444 4.320 -0.004 0.000 0.198 219 K C 0.349 176.420 176.600 -0.881 0.000 1.132 219 K CA 0.191 55.848 56.287 -1.050 0.000 0.941 219 K CB 0.424 31.698 32.500 -2.043 0.000 1.052 219 K HN -0.009 nan 8.250 nan 0.000 0.507 220 Q N 1.632 121.167 119.800 -0.442 0.000 2.398 220 Q HA 0.166 4.504 4.340 -0.004 0.000 0.251 220 Q C -2.118 173.796 176.000 -0.143 0.000 0.999 220 Q CA -1.976 53.697 55.803 -0.216 0.000 0.874 220 Q CB 1.831 30.518 28.738 -0.086 0.000 1.215 220 Q HN -0.140 nan 8.270 nan 0.000 0.470 221 P HA -0.185 nan 4.420 nan 0.000 0.218 221 P C 0.996 178.265 177.300 -0.052 0.000 1.149 221 P CA 1.187 64.240 63.100 -0.078 0.000 0.817 221 P CB 0.287 31.952 31.700 -0.059 0.000 0.785 222 S N -0.250 115.427 115.700 -0.039 0.000 2.447 222 S HA -0.095 4.373 4.470 -0.004 0.000 0.233 222 S C 1.118 175.699 174.600 -0.032 0.000 1.006 222 S CA 0.473 58.660 58.200 -0.023 0.000 0.957 222 S CB -1.402 61.796 63.200 -0.005 0.000 0.773 222 S HN 0.100 nan 8.310 nan 0.000 0.507 223 L N -0.085 121.101 121.223 -0.061 0.000 3.717 223 L HA -0.204 4.134 4.340 -0.004 0.000 0.414 223 L C -0.704 176.121 176.870 -0.075 0.000 1.228 223 L CA 0.442 55.232 54.840 -0.083 0.000 0.918 223 L CB -2.399 39.630 42.059 -0.050 0.000 1.865 223 L HN 0.567 nan 8.230 nan 0.000 0.922 224 Q N -0.531 119.223 119.800 -0.077 0.000 2.275 224 Q HA 0.507 4.845 4.340 -0.004 0.000 0.258 224 Q C -0.444 175.575 176.000 0.031 0.000 0.960 224 Q CA -0.772 55.036 55.803 0.009 0.000 0.801 224 Q CB 1.628 30.399 28.738 0.056 0.000 1.302 224 Q HN 0.046 nan 8.270 nan 0.000 0.433 225 F N 0.609 120.619 119.950 0.100 0.000 2.586 225 F HA 0.044 4.569 4.527 -0.004 0.000 0.344 225 F C 0.700 176.568 175.800 0.114 0.000 1.188 225 F CA -0.115 57.965 58.000 0.134 0.000 1.359 225 F CB 0.339 39.401 39.000 0.105 0.000 1.129 225 F HN 0.183 nan 8.300 nan 0.000 0.609 226 V N 0.998 121.109 119.914 0.328 0.000 2.481 226 V HA 0.363 4.481 4.120 -0.004 0.000 0.286 226 V C 0.184 176.390 176.094 0.187 0.000 1.042 226 V CA -0.754 61.669 62.300 0.207 0.000 0.928 226 V CB 1.490 33.416 31.823 0.171 0.000 0.986 226 V HN 0.890 nan 8.190 nan 0.000 0.462 227 T N 2.176 116.807 114.554 0.127 0.000 2.929 227 T HA 0.419 4.767 4.350 -0.004 0.000 0.284 227 T C -2.036 172.707 174.700 0.073 0.000 1.014 227 T CA -2.120 60.036 62.100 0.094 0.000 1.051 227 T CB 1.911 70.821 68.868 0.071 0.000 1.028 227 T HN 0.382 nan 8.240 nan 0.000 0.485 228 P HA -0.032 nan 4.420 nan 0.000 0.220 228 P C 1.054 178.376 177.300 0.036 0.000 1.148 228 P CA 0.845 63.972 63.100 0.045 0.000 0.803 228 P CB 0.134 31.854 31.700 0.034 0.000 0.782 229 E N -0.202 120.020 120.200 0.036 0.000 2.017 229 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 229 E C 2.147 178.768 176.600 0.034 0.000 0.997 229 E CA 1.325 57.743 56.400 0.031 0.000 0.804 229 E CB -0.982 28.737 29.700 0.032 0.000 0.757 229 E HN 0.341 nan 8.360 nan 0.000 0.448 230 Q N 0.231 120.055 119.800 0.041 0.000 2.077 230 Q HA -0.182 4.156 4.340 -0.004 0.000 0.206 230 Q C 2.329 178.355 176.000 0.043 0.000 0.989 230 Q CA 1.418 57.245 55.803 0.040 0.000 0.853 230 Q CB -0.373 28.393 28.738 0.047 0.000 0.907 230 Q HN 0.284 nan 8.270 nan 0.000 0.418 231 L N -0.084 121.166 121.223 0.045 0.000 2.131 231 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 231 L C 2.392 179.285 176.870 0.038 0.000 1.092 231 L CA 1.037 55.902 54.840 0.043 0.000 0.759 231 L CB -0.885 41.200 42.059 0.043 0.000 0.903 231 L HN 0.368 nan 8.230 nan 0.000 0.435 232 G N -0.058 108.761 108.800 0.032 0.000 2.404 232 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.215 232 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.215 232 G C 1.601 176.522 174.900 0.035 0.000 1.174 232 G CA 0.709 45.823 45.100 0.023 0.000 0.780 232 G HN 0.461 nan 8.290 nan 0.000 0.537 233 G N 0.226 109.051 108.800 0.042 0.000 2.418 233 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.217 233 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.217 233 G C 1.859 176.821 174.900 0.104 0.000 1.158 233 G CA 1.812 46.948 45.100 0.060 0.000 0.771 233 G HN 0.390 nan 8.290 nan 0.000 0.545 234 T N 1.772 116.384 114.554 0.096 0.000 2.652 234 T HA -0.035 4.313 4.350 -0.004 0.000 0.267 234 T C 2.830 177.616 174.700 0.143 0.000 1.039 234 T CA 1.674 63.861 62.100 0.144 0.000 1.153 234 T CB -0.472 68.453 68.868 0.095 0.000 0.863 234 T HN 0.377 nan 8.240 nan 0.000 0.428 235 A N 0.927 123.793 122.820 0.075 0.000 1.940 235 A HA -0.062 4.256 4.320 -0.004 0.000 0.219 235 A C 2.599 180.205 177.584 0.037 0.000 1.176 235 A CA 1.398 53.458 52.037 0.038 0.000 0.631 235 A CB -1.076 17.936 19.000 0.019 0.000 0.814 235 A HN 0.351 nan 8.150 nan 0.000 0.446 236 V N -1.056 118.895 119.914 0.062 0.000 2.237 236 V HA -0.256 3.861 4.120 -0.004 0.000 0.245 236 V C 2.264 178.412 176.094 0.090 0.000 1.046 236 V CA 2.270 64.608 62.300 0.064 0.000 1.007 236 V CB -0.988 30.878 31.823 0.071 0.000 0.638 236 V HN 0.657 nan 8.190 nan 0.000 0.445 237 F N 0.567 120.520 119.950 0.006 0.000 2.065 237 F HA -0.219 4.305 4.527 -0.004 0.000 0.298 237 F C 2.080 177.886 175.800 0.010 0.000 1.112 237 F CA 1.727 59.731 58.000 0.008 0.000 1.212 237 F CB -0.576 38.426 39.000 0.004 0.000 0.975 237 F HN 0.029 nan 8.300 nan 0.000 0.476 238 L N -0.149 120.915 121.223 -0.264 0.000 2.261 238 L HA -0.219 4.119 4.340 -0.004 0.000 0.216 238 L C 2.570 179.281 176.870 -0.265 0.000 1.114 238 L CA 1.067 55.695 54.840 -0.352 0.000 0.777 238 L CB -0.980 41.002 42.059 -0.128 0.000 0.910 238 L HN 0.334 nan 8.230 nan 0.000 0.440 239 A N -1.185 121.546 122.820 -0.149 0.000 2.021 239 A HA 0.039 4.357 4.320 -0.004 0.000 0.216 239 A C 1.449 179.012 177.584 -0.035 0.000 1.163 239 A CA 0.092 52.096 52.037 -0.055 0.000 0.676 239 A CB -0.153 18.852 19.000 0.007 0.000 0.818 239 A HN 0.321 nan 8.150 nan 0.000 0.453 240 S N 0.643 116.277 115.700 -0.109 0.000 2.553 240 S HA -0.040 4.428 4.470 -0.004 0.000 0.271 240 S C 0.664 175.230 174.600 -0.058 0.000 1.362 240 S CA 0.143 58.305 58.200 -0.064 0.000 1.010 240 S CB 0.343 63.507 63.200 -0.061 0.000 0.865 240 S HN 0.480 nan 8.310 nan 0.000 0.543 241 D N 0.470 120.867 120.400 -0.004 0.000 2.349 241 D HA 0.136 4.774 4.640 -0.004 0.000 0.224 241 D C 1.580 177.875 176.300 -0.008 0.000 1.029 241 D CA 0.304 54.314 54.000 0.015 0.000 0.879 241 D CB 0.011 40.823 40.800 0.020 0.000 0.906 241 D HN 0.557 nan 8.370 nan 0.000 0.528 242 A N 0.292 123.097 122.820 -0.024 0.000 2.067 242 A HA 0.167 4.485 4.320 -0.004 0.000 0.217 242 A C 1.890 179.432 177.584 -0.070 0.000 1.156 242 A CA 1.001 53.049 52.037 0.017 0.000 0.683 242 A CB 0.077 19.177 19.000 0.167 0.000 0.808 242 A HN 0.163 nan 8.150 nan 0.000 0.455 243 A N -0.599 122.070 122.820 -0.252 0.000 2.462 243 A HA 0.618 4.936 4.320 -0.004 0.000 0.261 243 A C 1.782 179.273 177.584 -0.155 0.000 1.323 243 A CA 0.787 52.642 52.037 -0.304 0.000 0.913 243 A CB -0.710 17.932 19.000 -0.597 0.000 1.028 243 A HN 0.717 nan 8.150 nan 0.000 0.511 244 A N -0.421 122.352 122.820 -0.078 0.000 1.883 244 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 244 A C 1.816 179.373 177.584 -0.046 0.000 1.186 244 A CA 1.387 53.401 52.037 -0.037 0.000 0.624 244 A CB -0.210 18.791 19.000 0.002 0.000 0.822 244 A HN 0.414 nan 8.150 nan 0.000 0.444 245 Q N -0.619 119.159 119.800 -0.036 0.000 2.280 245 Q HA 0.305 4.643 4.340 -0.004 0.000 0.202 245 Q C -0.357 175.621 176.000 -0.037 0.000 0.903 245 Q CA 0.163 55.948 55.803 -0.031 0.000 0.948 245 Q CB 0.156 28.887 28.738 -0.013 0.000 1.058 245 Q HN 0.684 nan 8.270 nan 0.000 0.493 246 I N 1.110 121.646 120.570 -0.058 0.000 2.282 246 I HA 0.158 4.326 4.170 -0.004 0.000 0.290 246 I C 0.046 176.119 176.117 -0.073 0.000 1.090 246 I CA -0.048 61.219 61.300 -0.056 0.000 1.231 246 I CB 0.897 38.854 38.000 -0.071 0.000 1.434 246 I HN -0.215 nan 8.210 nan 0.000 0.487 247 T N 3.266 117.783 114.554 -0.062 0.000 2.916 247 T HA 0.555 4.903 4.350 -0.004 0.000 0.305 247 T C 0.480 175.140 174.700 -0.066 0.000 1.119 247 T CA 0.299 62.355 62.100 -0.074 0.000 1.008 247 T CB 1.598 70.417 68.868 -0.081 0.000 1.129 247 T HN 0.840 nan 8.240 nan 0.000 0.480 248 G N 2.017 110.772 108.800 -0.076 0.000 2.176 248 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.252 248 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.252 248 G C 0.228 175.092 174.900 -0.060 0.000 1.024 248 G CA 0.796 45.852 45.100 -0.074 0.000 0.755 248 G HN 1.041 nan 8.290 nan 0.000 0.507 249 T N -1.043 113.478 114.554 -0.054 0.000 2.742 249 T HA 0.826 5.174 4.350 -0.004 0.000 0.282 249 T C 0.178 174.850 174.700 -0.046 0.000 1.025 249 T CA 0.780 62.853 62.100 -0.045 0.000 1.020 249 T CB 1.737 70.586 68.868 -0.030 0.000 1.317 249 T HN 1.083 nan 8.240 nan 0.000 0.538 250 T N -0.478 114.050 114.554 -0.044 0.000 2.863 250 T HA 0.719 5.067 4.350 -0.004 0.000 0.285 250 T C -1.038 173.642 174.700 -0.032 0.000 1.009 250 T CA -0.666 61.404 62.100 -0.051 0.000 0.989 250 T CB 1.360 70.182 68.868 -0.077 0.000 1.004 250 T HN 0.362 nan 8.240 nan 0.000 0.455 251 V N 2.948 122.846 119.914 -0.025 0.000 2.326 251 V HA 0.385 4.502 4.120 -0.004 0.000 0.281 251 V C 0.181 176.259 176.094 -0.026 0.000 1.015 251 V CA -0.739 61.559 62.300 -0.004 0.000 0.823 251 V CB 1.235 33.079 31.823 0.036 0.000 1.009 251 V HN 1.086 nan 8.190 nan 0.000 0.436 252 S N 4.136 119.814 115.700 -0.037 0.000 2.448 252 S HA 0.308 4.776 4.470 -0.004 0.000 0.279 252 S C 0.163 174.747 174.600 -0.028 0.000 1.195 252 S CA -0.320 57.847 58.200 -0.055 0.000 1.051 252 S CB 0.955 64.118 63.200 -0.063 0.000 0.948 252 S HN 0.482 nan 8.310 nan 0.000 0.493 253 V N 4.200 124.098 119.914 -0.027 0.000 2.204 253 V HA 0.247 4.365 4.120 -0.004 0.000 0.264 253 V C -0.141 175.960 176.094 0.012 0.000 1.106 253 V CA -0.581 61.721 62.300 0.003 0.000 0.947 253 V CB 0.074 31.907 31.823 0.016 0.000 1.164 253 V HN 0.941 nan 8.190 nan 0.000 0.461 254 D N 0.604 121.018 120.400 0.024 0.000 2.582 254 D HA 0.237 4.874 4.640 -0.004 0.000 0.246 254 D C 1.362 177.727 176.300 0.110 0.000 1.334 254 D CA 0.208 54.253 54.000 0.075 0.000 0.805 254 D CB 0.442 41.280 40.800 0.063 0.000 1.087 254 D HN 0.456 nan 8.370 nan 0.000 0.499 255 G N 0.297 109.137 108.800 0.067 0.000 2.321 255 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.287 255 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.287 255 G C 1.224 176.147 174.900 0.038 0.000 1.018 255 G CA 0.532 45.660 45.100 0.047 0.000 0.855 255 G HN 1.481 nan 8.290 nan 0.000 0.507 256 G N -2.446 106.386 108.800 0.052 0.000 2.176 256 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.232 256 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.232 256 G C 1.258 176.207 174.900 0.081 0.000 0.986 256 G CA 0.853 45.979 45.100 0.043 0.000 0.643 256 G HN 1.057 nan 8.290 nan 0.000 0.522 257 W N 2.278 123.517 121.300 -0.101 0.000 2.292 257 W HA -0.253 4.405 4.660 -0.003 0.000 0.330 257 W C 2.459 178.914 176.519 -0.108 0.000 1.264 257 W CA 3.875 61.138 57.345 -0.136 0.000 1.235 257 W CB -1.215 28.117 29.460 -0.214 0.000 1.164 257 W HN 0.607 nan 8.180 nan 0.000 0.461 258 T N -0.848 113.886 114.554 0.300 0.000 2.995 258 T HA 0.061 4.409 4.350 -0.004 0.000 0.269 258 T C 2.013 176.765 174.700 0.087 0.000 1.091 258 T CA 1.543 63.737 62.100 0.157 0.000 1.128 258 T CB -0.833 68.044 68.868 0.015 0.000 0.891 258 T HN 0.159 nan 8.240 nan 0.000 0.492 259 A N 2.589 125.448 122.820 0.065 0.000 2.024 259 A HA -0.023 4.295 4.320 -0.004 0.000 0.220 259 A C 1.650 179.250 177.584 0.028 0.000 1.164 259 A CA 1.000 53.058 52.037 0.034 0.000 0.643 259 A CB -0.565 18.448 19.000 0.022 0.000 0.806 259 A HN 0.848 nan 8.150 nan 0.000 0.451 260 R N 0.000 120.518 120.500 0.031 0.000 2.786 260 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 260 R CA 0.000 56.109 56.100 0.015 0.000 0.921 260 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535