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 1vm6_1_B DATA FIRST_RESID -4 DATA SEQUENCE HHHHHMKYGI VGYSGRMGQE IQKVFSEKGH ELVLKVDVNG VEELDSPDVV DATA SEQUENCE IDFSSPEALP KTVDLCKKYR AGLVLGTTAL KEEHLQMLRE LSKEVPVVQA DATA SEQUENCE YNFSIGINVL KRFLSELVKV LEDWDVEIVE THHRFKKDAP SGTAILLESA DATA SEQUENCE LGKSVPIHSL RVGGVPGDHV VVFGNIGETI EIKHRAISRT VFAIGALKAA DATA SEQUENCE EFLVGKDPGM YSFEEVIF 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.180 175.328 -0.246 0.000 0.993 -4 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 -4 H CB 0.000 29.651 29.762 -0.185 0.000 1.292 -3 H N 0.637 119.759 119.070 0.087 0.000 2.544 -3 H HA 0.477 5.033 4.556 -0.000 0.000 0.342 -3 H C -0.202 175.067 175.328 -0.098 0.000 1.185 -3 H CA -0.264 55.828 56.048 0.074 0.000 1.264 -3 H CB 1.569 31.387 29.762 0.093 0.000 1.607 -3 H HN 0.267 nan 8.280 nan 0.000 0.550 -2 H N 0.111 119.321 119.070 0.233 0.000 2.690 -2 H HA 0.113 4.669 4.556 -0.000 0.000 0.368 -2 H C -0.386 175.118 175.328 0.293 0.000 1.150 -2 H CA -0.491 55.665 56.048 0.181 0.000 1.174 -2 H CB 2.370 32.166 29.762 0.057 0.000 1.684 -2 H HN 0.568 nan 8.280 nan 0.000 0.538 -1 H N 2.470 121.693 119.070 0.255 0.000 2.562 -1 H HA 0.017 4.573 4.556 -0.000 0.000 0.314 -1 H C 0.122 175.653 175.328 0.339 0.000 1.079 -1 H CA 0.041 56.236 56.048 0.246 0.000 1.349 -1 H CB 0.310 30.160 29.762 0.147 0.000 1.432 -1 H HN 0.908 nan 8.280 nan 0.000 0.479 0 H N 4.575 123.483 119.070 -0.270 0.000 2.496 0 H HA -0.168 4.388 4.556 -0.000 0.000 0.323 0 H C -0.525 174.889 175.328 0.142 0.000 1.054 0 H CA 0.044 56.021 56.048 -0.117 0.000 1.095 0 H CB -0.610 28.925 29.762 -0.378 0.000 1.595 0 H HN 0.660 nan 8.280 nan 0.000 0.388 1 M N 2.440 122.210 119.600 0.283 0.000 2.249 1 M HA 0.065 4.545 4.480 -0.000 0.000 0.340 1 M C 0.634 176.981 176.300 0.078 0.000 1.166 1 M CA 0.984 56.303 55.300 0.031 0.000 1.115 1 M CB 0.640 33.134 32.600 -0.177 0.000 1.606 1 M HN 0.277 nan 8.290 nan 0.000 0.448 2 K N 2.755 123.142 120.400 -0.021 0.000 2.183 2 K HA 0.453 4.773 4.320 -0.000 0.000 0.274 2 K C -1.290 175.375 176.600 0.108 0.000 1.009 2 K CA -0.427 55.867 56.287 0.010 0.000 0.888 2 K CB 1.122 33.552 32.500 -0.117 0.000 1.078 2 K HN 0.503 nan 8.250 nan 0.000 0.459 3 Y N -1.491 118.786 120.300 -0.039 0.000 2.588 3 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 3 Y C -0.461 175.386 175.900 -0.089 0.000 1.065 3 Y CA -1.398 56.674 58.100 -0.047 0.000 1.038 3 Y CB 1.176 39.651 38.460 0.024 0.000 1.297 3 Y HN 0.559 nan 8.280 nan 0.000 0.467 4 G N 1.556 110.293 108.800 -0.105 0.000 2.473 4 G HA2 0.703 4.663 3.960 -0.000 0.000 0.321 4 G HA3 0.703 4.663 3.960 -0.000 0.000 0.321 4 G C -1.703 173.175 174.900 -0.037 0.000 1.200 4 G CA -1.187 43.806 45.100 -0.178 0.000 0.963 4 G HN 0.736 nan 8.290 nan 0.000 0.483 5 I N 0.793 121.332 120.570 -0.051 0.000 2.478 5 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 5 I C -0.584 175.588 176.117 0.092 0.000 1.042 5 I CA -0.953 60.378 61.300 0.052 0.000 1.067 5 I CB 2.362 40.415 38.000 0.088 0.000 1.233 5 I HN 0.055 nan 8.210 nan 0.000 0.431 6 V N 5.074 125.048 119.914 0.100 0.000 2.406 6 V HA 0.556 4.676 4.120 -0.000 0.000 0.272 6 V C 0.984 177.151 176.094 0.122 0.000 1.043 6 V CA 0.095 62.460 62.300 0.108 0.000 0.915 6 V CB 0.666 32.534 31.823 0.075 0.000 0.988 6 V HN 1.136 nan 8.190 nan 0.000 0.466 7 G N 4.304 113.176 108.800 0.120 0.000 2.140 7 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.211 7 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.211 7 G C 0.278 175.190 174.900 0.021 0.000 1.013 7 G CA 0.336 45.472 45.100 0.060 0.000 0.705 7 G HN 1.243 nan 8.290 nan 0.000 0.508 8 Y N 0.640 120.941 120.300 0.000 0.000 2.274 8 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 8 Y C 2.359 178.250 175.900 -0.014 0.000 1.145 8 Y CA 1.871 59.962 58.100 -0.016 0.000 1.203 8 Y CB -0.673 37.767 38.460 -0.034 0.000 0.984 8 Y HN 0.586 nan 8.280 nan 0.000 0.533 9 S N -0.067 115.115 115.700 -0.863 0.000 2.501 9 S HA 0.278 4.748 4.470 -0.000 0.000 0.220 9 S C 1.427 175.856 174.600 -0.285 0.000 0.997 9 S CA -0.066 57.733 58.200 -0.668 0.000 0.919 9 S CB -0.750 61.976 63.200 -0.790 0.000 0.778 9 S HN 0.639 nan 8.310 nan 0.000 0.523 10 G N 1.092 109.774 108.800 -0.197 0.000 2.611 10 G HA2 0.350 4.310 3.960 -0.000 0.000 0.273 10 G HA3 0.350 4.310 3.960 -0.000 0.000 0.273 10 G C 0.621 175.477 174.900 -0.074 0.000 1.305 10 G CA -0.739 44.300 45.100 -0.101 0.000 1.010 10 G HN 0.258 nan 8.290 nan 0.000 0.509 11 R N -1.137 119.334 120.500 -0.048 0.000 2.080 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 11 R C 2.740 179.005 176.300 -0.058 0.000 1.137 11 R CA 1.570 57.640 56.100 -0.051 0.000 0.943 11 R CB -0.293 29.970 30.300 -0.061 0.000 0.846 11 R HN 0.346 nan 8.270 nan 0.000 0.431 12 M N -0.312 119.249 119.600 -0.065 0.000 2.117 12 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 12 M C 2.341 178.533 176.300 -0.179 0.000 1.065 12 M CA 1.629 56.832 55.300 -0.162 0.000 1.114 12 M CB -1.409 31.047 32.600 -0.240 0.000 1.361 12 M HN 0.330 nan 8.290 nan 0.000 0.408 13 G N -0.469 108.275 108.800 -0.094 0.000 2.440 13 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 13 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 13 G C 1.493 176.372 174.900 -0.035 0.000 1.154 13 G CA 0.605 45.674 45.100 -0.052 0.000 0.767 13 G HN 0.548 nan 8.290 nan 0.000 0.552 14 Q N -0.326 119.451 119.800 -0.038 0.000 2.230 14 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 14 Q C 2.455 178.451 176.000 -0.006 0.000 0.963 14 Q CA 0.695 56.493 55.803 -0.009 0.000 0.866 14 Q CB -0.010 28.717 28.738 -0.018 0.000 0.931 14 Q HN 0.417 nan 8.270 nan 0.000 0.452 15 E N 0.799 120.977 120.200 -0.035 0.000 2.106 15 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 15 E C 1.988 178.579 176.600 -0.016 0.000 0.984 15 E CA 0.757 57.142 56.400 -0.026 0.000 0.806 15 E CB -0.037 29.638 29.700 -0.042 0.000 0.750 15 E HN 0.385 nan 8.360 nan 0.000 0.458 16 I N 1.324 121.844 120.570 -0.083 0.000 2.179 16 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 16 I C 2.564 178.673 176.117 -0.013 0.000 1.088 16 I CA 1.207 62.434 61.300 -0.122 0.000 1.357 16 I CB -0.212 37.595 38.000 -0.321 0.000 1.051 16 I HN 0.076 nan 8.210 nan 0.000 0.409 17 Q N 0.377 120.207 119.800 0.050 0.000 2.096 17 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 17 Q C 2.252 178.356 176.000 0.172 0.000 0.982 17 Q CA 1.611 57.515 55.803 0.168 0.000 0.850 17 Q CB -0.229 28.589 28.738 0.134 0.000 0.901 17 Q HN 0.426 nan 8.270 nan 0.000 0.422 18 K N 0.388 120.855 120.400 0.112 0.000 2.025 18 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 18 K C 2.027 178.696 176.600 0.114 0.000 1.049 18 K CA 1.127 57.471 56.287 0.094 0.000 0.933 18 K CB 0.076 32.609 32.500 0.056 0.000 0.714 18 K HN 0.025 nan 8.250 nan 0.000 0.438 19 V N 0.921 120.921 119.914 0.144 0.000 2.307 19 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 19 V C 2.102 178.304 176.094 0.181 0.000 1.045 19 V CA 1.633 64.022 62.300 0.148 0.000 1.024 19 V CB -0.512 31.410 31.823 0.165 0.000 0.651 19 V HN 0.215 nan 8.190 nan 0.000 0.449 20 F N 1.345 121.275 119.950 -0.033 0.000 2.146 20 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 20 F C 2.842 178.668 175.800 0.042 0.000 1.096 20 F CA 1.515 59.487 58.000 -0.048 0.000 1.275 20 F CB -1.120 37.612 39.000 -0.446 0.000 1.008 20 F HN 0.271 nan 8.300 nan 0.000 0.480 21 S N -0.374 115.490 115.700 0.274 0.000 2.382 21 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 21 S C 1.817 176.447 174.600 0.049 0.000 1.027 21 S CA 1.383 59.686 58.200 0.172 0.000 0.991 21 S CB -0.750 62.543 63.200 0.155 0.000 0.823 21 S HN 0.488 nan 8.310 nan 0.000 0.469 22 E N 0.950 121.172 120.200 0.036 0.000 2.204 22 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 22 E C 1.221 177.772 176.600 -0.082 0.000 0.990 22 E CA 0.800 57.190 56.400 -0.016 0.000 0.821 22 E CB 0.069 29.767 29.700 -0.004 0.000 0.750 22 E HN 0.354 nan 8.360 nan 0.000 0.477 23 K N -0.548 119.766 120.400 -0.142 0.000 2.437 23 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 23 K C 0.714 177.000 176.600 -0.524 0.000 1.024 23 K CA 0.579 56.691 56.287 -0.292 0.000 1.148 23 K CB 0.943 33.279 32.500 -0.274 0.000 0.860 23 K HN 0.229 nan 8.250 nan 0.000 0.515 24 G N 2.205 110.810 108.800 -0.326 0.000 2.147 24 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 24 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 24 G C -0.174 174.602 174.900 -0.207 0.000 1.005 24 G CA -0.041 44.899 45.100 -0.266 0.000 0.713 24 G HN 0.382 nan 8.290 nan 0.000 0.515 25 H N 0.107 119.263 119.070 0.143 0.000 2.482 25 H HA 0.587 5.143 4.556 -0.000 0.000 0.344 25 H C 0.100 175.701 175.328 0.456 0.000 1.151 25 H CA -0.283 55.941 56.048 0.294 0.000 1.300 25 H CB 1.485 31.366 29.762 0.199 0.000 1.494 25 H HN 0.449 nan 8.280 nan 0.000 0.542 26 E N 2.074 122.635 120.200 0.602 0.000 2.145 26 E HA 0.186 4.536 4.350 -0.000 0.000 0.270 26 E C -1.018 175.586 176.600 0.007 0.000 0.906 26 E CA -1.061 55.532 56.400 0.323 0.000 0.761 26 E CB 1.302 31.203 29.700 0.336 0.000 1.116 26 E HN 0.207 nan 8.360 nan 0.000 0.408 27 L N 6.480 127.566 121.223 -0.228 0.000 2.325 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.284 27 L C 0.216 176.864 176.870 -0.370 0.000 1.089 27 L CA 0.305 54.755 54.840 -0.649 0.000 0.836 27 L CB 1.100 42.876 42.059 -0.473 0.000 1.184 27 L HN 0.530 nan 8.230 nan 0.000 0.444 28 V N 3.375 123.056 119.914 -0.389 0.000 3.477 28 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 28 V C -0.314 175.616 176.094 -0.273 0.000 1.433 28 V CA -0.144 61.996 62.300 -0.266 0.000 1.052 28 V CB 0.450 32.135 31.823 -0.231 0.000 0.895 28 V HN 0.574 nan 8.190 nan 0.000 0.438 29 L N 0.813 121.852 121.223 -0.307 0.000 2.614 29 L HA 0.678 5.018 4.340 -0.000 0.000 0.264 29 L C -1.314 175.401 176.870 -0.258 0.000 0.940 29 L CA -0.504 54.187 54.840 -0.248 0.000 0.903 29 L CB 2.022 43.948 42.059 -0.222 0.000 1.306 29 L HN 0.173 nan 8.230 nan 0.000 0.410 30 K N 4.713 124.945 120.400 -0.281 0.000 2.463 30 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 30 K C -1.554 174.928 176.600 -0.197 0.000 0.942 30 K CA -0.784 55.254 56.287 -0.414 0.000 0.814 30 K CB 2.697 34.624 32.500 -0.954 0.000 1.122 30 K HN 0.373 nan 8.250 nan 0.000 0.425 31 V N 2.798 122.745 119.914 0.055 0.000 2.656 31 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 31 V C -0.677 175.599 176.094 0.304 0.000 1.051 31 V CA -0.728 61.662 62.300 0.150 0.000 0.893 31 V CB 1.817 33.692 31.823 0.087 0.000 0.999 31 V HN 0.990 nan 8.190 nan 0.000 0.426 32 D N 2.624 123.172 120.400 0.247 0.000 2.825 32 D HA 0.208 4.848 4.640 -0.000 0.000 0.327 32 D C 0.791 177.135 176.300 0.072 0.000 1.277 32 D CA 0.138 54.212 54.000 0.124 0.000 0.950 32 D CB 1.403 42.199 40.800 -0.006 0.000 1.438 32 D HN 0.429 nan 8.370 nan 0.000 0.526 33 V N -1.627 118.301 119.914 0.024 0.000 2.867 33 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 33 V C 1.021 177.131 176.094 0.026 0.000 1.099 33 V CA 1.853 64.163 62.300 0.018 0.000 1.122 33 V CB -1.355 30.466 31.823 -0.003 0.000 0.708 33 V HN 0.485 nan 8.190 nan 0.000 0.490 34 N N 0.629 119.354 118.700 0.041 0.000 2.392 34 N HA 0.485 5.225 4.740 -0.000 0.000 0.177 34 N C 0.665 176.206 175.510 0.052 0.000 1.066 34 N CA 0.717 53.792 53.050 0.042 0.000 0.895 34 N CB 0.725 39.240 38.487 0.046 0.000 0.988 34 N HN 0.752 nan 8.380 nan 0.000 0.457 35 G N -0.786 108.056 108.800 0.070 0.000 2.327 35 G HA2 0.262 4.222 3.960 -0.000 0.000 0.291 35 G HA3 0.262 4.222 3.960 -0.000 0.000 0.291 35 G C -2.015 172.919 174.900 0.058 0.000 1.290 35 G CA -0.759 44.373 45.100 0.054 0.000 0.857 35 G HN -0.113 nan 8.290 nan 0.000 0.520 36 V N 0.297 120.229 119.914 0.029 0.000 2.604 36 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 36 V C -0.320 175.762 176.094 -0.021 0.000 1.043 36 V CA -0.556 61.750 62.300 0.010 0.000 0.888 36 V CB 1.731 33.567 31.823 0.022 0.000 0.995 36 V HN 0.863 nan 8.190 nan 0.000 0.429 37 E N 2.941 123.101 120.200 -0.067 0.000 2.255 37 E HA 0.397 4.747 4.350 -0.000 0.000 0.256 37 E C -1.012 175.531 176.600 -0.095 0.000 0.887 37 E CA -0.447 55.899 56.400 -0.091 0.000 0.782 37 E CB 1.342 30.950 29.700 -0.153 0.000 1.214 37 E HN 0.764 nan 8.360 nan 0.000 0.417 38 E N 5.093 125.265 120.200 -0.047 0.000 2.073 38 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 38 E C 0.471 177.042 176.600 -0.049 0.000 0.917 38 E CA -0.107 56.274 56.400 -0.032 0.000 0.757 38 E CB 1.238 30.979 29.700 0.069 0.000 1.111 38 E HN 0.596 nan 8.360 nan 0.000 0.410 39 L N 1.656 122.819 121.223 -0.099 0.000 2.425 39 L HA 0.279 4.619 4.340 -0.000 0.000 0.215 39 L C 0.668 177.491 176.870 -0.078 0.000 1.065 39 L CA 0.334 55.124 54.840 -0.084 0.000 0.842 39 L CB 0.394 42.390 42.059 -0.105 0.000 1.033 39 L HN 0.439 nan 8.230 nan 0.000 0.474 40 D N -1.877 118.446 120.400 -0.129 0.000 2.713 40 D HA 0.195 4.835 4.640 -0.000 0.000 0.306 40 D C -1.268 174.864 176.300 -0.279 0.000 1.299 40 D CA -0.412 53.511 54.000 -0.128 0.000 0.823 40 D CB 1.693 42.433 40.800 -0.100 0.000 1.353 40 D HN -0.282 nan 8.370 nan 0.000 0.447 41 S N 2.029 117.579 115.700 -0.251 0.000 2.439 41 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 41 S C -2.259 172.125 174.600 -0.361 0.000 1.170 41 S CA -0.903 57.025 58.200 -0.453 0.000 1.054 41 S CB 1.094 64.256 63.200 -0.063 0.000 0.956 41 S HN 0.240 nan 8.310 nan 0.000 0.490 42 P HA 0.249 nan 4.420 nan 0.000 0.279 42 P C -0.203 177.033 177.300 -0.107 0.000 1.239 42 P CA -0.403 62.554 63.100 -0.237 0.000 0.789 42 P CB 0.874 32.432 31.700 -0.237 0.000 0.933 43 D N 0.568 120.938 120.400 -0.050 0.000 2.194 43 D HA 0.017 4.657 4.640 -0.000 0.000 0.204 43 D C 0.526 176.824 176.300 -0.004 0.000 0.964 43 D CA 1.114 55.099 54.000 -0.025 0.000 0.846 43 D CB 0.488 41.263 40.800 -0.042 0.000 0.962 43 D HN 0.126 nan 8.370 nan 0.000 0.490 44 V N 0.476 120.404 119.914 0.024 0.000 3.012 44 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 44 V C -1.464 174.680 176.094 0.083 0.000 1.166 44 V CA -0.713 61.617 62.300 0.051 0.000 0.974 44 V CB 2.691 34.540 31.823 0.044 0.000 1.040 44 V HN -0.246 nan 8.190 nan 0.000 0.428 45 V N 6.315 126.274 119.914 0.076 0.000 2.555 45 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 45 V C -0.660 175.480 176.094 0.077 0.000 1.038 45 V CA -0.653 61.692 62.300 0.075 0.000 0.887 45 V CB 1.871 33.731 31.823 0.061 0.000 0.991 45 V HN 0.647 nan 8.190 nan 0.000 0.434 46 I N 3.425 124.041 120.570 0.078 0.000 2.362 46 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 46 I C -0.600 175.586 176.117 0.116 0.000 0.994 46 I CA -0.429 60.918 61.300 0.078 0.000 1.158 46 I CB 1.498 39.493 38.000 -0.008 0.000 1.315 46 I HN 0.589 nan 8.210 nan 0.000 0.451 47 D N 7.007 127.460 120.400 0.088 0.000 2.462 47 D HA 0.403 5.043 4.640 -0.000 0.000 0.245 47 D C -1.517 174.770 176.300 -0.021 0.000 1.122 47 D CA -0.279 53.758 54.000 0.061 0.000 0.864 47 D CB 0.680 41.481 40.800 0.001 0.000 1.098 47 D HN 0.124 nan 8.370 nan 0.000 0.541 48 F N 2.751 122.698 119.950 -0.005 0.000 2.443 48 F HA 0.279 4.806 4.527 -0.000 0.000 0.369 48 F C 1.150 176.938 175.800 -0.019 0.000 1.090 48 F CA -0.442 57.553 58.000 -0.008 0.000 1.129 48 F CB 1.172 40.164 39.000 -0.014 0.000 1.367 48 F HN 0.306 nan 8.300 nan 0.000 0.465 49 S N 0.277 116.022 115.700 0.076 0.000 3.830 49 S HA 0.626 5.096 4.470 -0.000 0.000 0.172 49 S C -0.127 174.468 174.600 -0.007 0.000 0.966 49 S CA -0.073 58.149 58.200 0.037 0.000 1.124 49 S CB 1.243 64.462 63.200 0.031 0.000 1.697 49 S HN 0.304 nan 8.310 nan 0.000 0.872 50 S N 0.817 116.496 115.700 -0.034 0.000 2.537 50 S HA 0.624 5.093 4.470 -0.000 0.000 0.270 50 S C -2.706 171.832 174.600 -0.104 0.000 1.142 50 S CA -1.177 56.986 58.200 -0.062 0.000 0.870 50 S CB 1.425 64.603 63.200 -0.037 0.000 1.112 50 S HN 0.155 nan 8.310 nan 0.000 0.466 51 P HA -0.085 nan 4.420 nan 0.000 0.217 51 P C 1.216 178.416 177.300 -0.167 0.000 1.148 51 P CA 0.749 63.633 63.100 -0.360 0.000 0.828 51 P CB 0.175 31.560 31.700 -0.525 0.000 0.783 52 E N -0.355 119.823 120.200 -0.036 0.000 2.268 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 52 E C 1.733 178.355 176.600 0.037 0.000 0.995 52 E CA 0.972 57.397 56.400 0.043 0.000 0.836 52 E CB -0.289 29.429 29.700 0.030 0.000 0.763 52 E HN 0.113 nan 8.360 nan 0.000 0.491 53 A N 0.541 123.366 122.820 0.009 0.000 2.119 53 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 53 A C 2.053 179.655 177.584 0.030 0.000 1.152 53 A CA 0.333 52.383 52.037 0.020 0.000 0.708 53 A CB -0.289 18.720 19.000 0.014 0.000 0.805 53 A HN 0.266 nan 8.150 nan 0.000 0.460 54 L N 0.511 121.752 121.223 0.030 0.000 2.079 54 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 54 L C -0.834 176.077 176.870 0.068 0.000 1.081 54 L CA 2.132 57.001 54.840 0.048 0.000 0.752 54 L CB -1.058 41.037 42.059 0.061 0.000 0.896 54 L HN 0.150 nan 8.230 nan 0.000 0.433 55 P HA -0.193 nan 4.420 nan 0.000 0.216 55 P C 1.446 178.771 177.300 0.042 0.000 1.150 55 P CA 1.281 64.414 63.100 0.056 0.000 0.843 55 P CB 0.044 31.773 31.700 0.050 0.000 0.787 56 K N -0.642 119.783 120.400 0.041 0.000 2.057 56 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 56 K C 1.954 178.581 176.600 0.045 0.000 1.050 56 K CA 1.744 58.054 56.287 0.039 0.000 0.935 56 K CB -1.395 31.128 32.500 0.039 0.000 0.715 56 K HN 0.019 nan 8.250 nan 0.000 0.439 57 T N 0.379 114.961 114.554 0.047 0.000 2.652 57 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 57 T C 1.860 176.593 174.700 0.054 0.000 1.039 57 T CA 1.757 63.887 62.100 0.051 0.000 1.153 57 T CB -0.416 68.478 68.868 0.042 0.000 0.863 57 T HN -0.047 nan 8.240 nan 0.000 0.428 58 V N 1.652 121.594 119.914 0.048 0.000 2.343 58 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 58 V C 2.422 178.538 176.094 0.037 0.000 1.051 58 V CA 1.969 64.295 62.300 0.044 0.000 1.036 58 V CB -0.637 31.211 31.823 0.041 0.000 0.654 58 V HN 0.437 nan 8.190 nan 0.000 0.451 59 D N -0.164 120.254 120.400 0.030 0.000 2.117 59 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 59 D C 2.053 178.360 176.300 0.013 0.000 0.987 59 D CA 1.239 55.247 54.000 0.013 0.000 0.829 59 D CB -0.145 40.659 40.800 0.006 0.000 0.961 59 D HN 0.366 nan 8.370 nan 0.000 0.460 60 L N -0.423 120.830 121.223 0.049 0.000 2.046 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 60 L C 2.685 179.649 176.870 0.156 0.000 1.077 60 L CA 0.782 55.688 54.840 0.110 0.000 0.747 60 L CB -0.399 41.751 42.059 0.151 0.000 0.896 60 L HN 0.225 nan 8.230 nan 0.000 0.432 61 C N -0.083 119.286 119.300 0.114 0.000 2.413 61 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 61 C C 2.817 177.856 174.990 0.080 0.000 1.248 61 C CA 0.699 59.783 59.018 0.111 0.000 1.742 61 C CB -0.730 27.059 27.740 0.081 0.000 2.017 61 C HN 0.425 nan 8.230 nan 0.000 0.481 62 K N 0.942 121.365 120.400 0.038 0.000 2.057 62 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 62 K C 2.143 178.725 176.600 -0.031 0.000 1.049 62 K CA 1.305 57.596 56.287 0.008 0.000 0.931 62 K CB -0.295 32.202 32.500 -0.004 0.000 0.714 62 K HN 0.494 nan 8.250 nan 0.000 0.440 63 K N 0.303 120.647 120.400 -0.094 0.000 2.063 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 63 K C 1.220 177.634 176.600 -0.309 0.000 1.048 63 K CA 1.621 57.749 56.287 -0.266 0.000 0.928 63 K CB -0.043 32.179 32.500 -0.463 0.000 0.713 63 K HN 0.121 nan 8.250 nan 0.000 0.442 64 Y N 0.378 120.678 120.300 0.001 0.000 2.485 64 Y HA 0.283 4.833 4.550 0.000 0.000 0.260 64 Y C -0.200 175.702 175.900 0.003 0.000 1.173 64 Y CA -0.202 57.898 58.100 -0.000 0.000 1.252 64 Y CB 0.377 38.835 38.460 -0.004 0.000 1.123 64 Y HN -0.003 nan 8.280 nan 0.000 0.524 65 R N 0.013 120.580 120.500 0.112 0.000 3.301 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.249 65 R C -0.106 176.246 176.300 0.088 0.000 0.964 65 R CA 0.479 56.626 56.100 0.080 0.000 0.653 65 R CB -1.790 28.544 30.300 0.058 0.000 1.043 65 R HN 0.248 nan 8.270 nan 0.000 0.454 66 A N 0.527 123.412 122.820 0.109 0.000 2.292 66 A HA 0.675 4.995 4.320 -0.000 0.000 0.319 66 A C 0.967 178.592 177.584 0.070 0.000 1.206 66 A CA 0.138 52.225 52.037 0.084 0.000 0.835 66 A CB 1.066 20.124 19.000 0.096 0.000 1.164 66 A HN 0.362 nan 8.150 nan 0.000 0.505 67 G N -0.089 108.741 108.800 0.051 0.000 2.690 67 G HA2 0.437 4.396 3.960 -0.000 0.000 0.239 67 G HA3 0.437 4.396 3.960 -0.000 0.000 0.239 67 G C -0.564 174.379 174.900 0.072 0.000 1.233 67 G CA -0.042 45.094 45.100 0.061 0.000 0.847 67 G HN 1.099 nan 8.290 nan 0.000 0.588 68 L N 0.882 122.158 121.223 0.088 0.000 2.381 68 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 68 L C -0.585 176.344 176.870 0.099 0.000 0.988 68 L CA -0.647 54.243 54.840 0.084 0.000 0.824 68 L CB 2.360 44.464 42.059 0.075 0.000 1.263 68 L HN 0.275 nan 8.230 nan 0.000 0.410 69 V N 6.169 126.132 119.914 0.081 0.000 2.333 69 V HA 0.422 4.542 4.120 -0.000 0.000 0.274 69 V C -0.468 175.637 176.094 0.017 0.000 1.028 69 V CA -0.451 61.896 62.300 0.078 0.000 0.851 69 V CB 1.223 33.060 31.823 0.023 0.000 1.000 69 V HN 0.624 nan 8.190 nan 0.000 0.456 70 L N 4.788 126.036 121.223 0.042 0.000 2.298 70 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 70 L C 0.874 177.654 176.870 -0.150 0.000 1.013 70 L CA 0.505 55.291 54.840 -0.089 0.000 0.824 70 L CB 1.578 43.615 42.059 -0.036 0.000 1.221 70 L HN 0.537 nan 8.230 nan 0.000 0.418 71 G N 2.173 110.578 108.800 -0.659 0.000 2.939 71 G HA2 0.010 3.970 3.960 -0.000 0.000 0.216 71 G HA3 0.010 3.970 3.960 -0.000 0.000 0.216 71 G C 0.378 175.012 174.900 -0.444 0.000 1.125 71 G CA 0.117 44.762 45.100 -0.758 0.000 0.766 71 G HN 0.572 nan 8.290 nan 0.000 0.541 72 T N 2.341 116.685 114.554 -0.351 0.000 2.891 72 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 72 T C 0.865 175.484 174.700 -0.135 0.000 1.025 72 T CA 0.875 62.867 62.100 -0.180 0.000 1.149 72 T CB 0.747 69.533 68.868 -0.138 0.000 1.007 72 T HN 0.400 nan 8.240 nan 0.000 0.528 73 T N -0.702 113.699 114.554 -0.254 0.000 2.937 73 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 73 T C 0.804 175.305 174.700 -0.331 0.000 1.012 73 T CA -0.508 61.257 62.100 -0.558 0.000 0.997 73 T CB 1.341 69.749 68.868 -0.768 0.000 1.136 73 T HN 1.326 nan 8.240 nan 0.000 0.551 74 A N 0.201 122.822 122.820 -0.332 0.000 2.925 74 A HA -0.086 4.234 4.320 -0.000 0.000 0.265 74 A C 0.346 177.926 177.584 -0.007 0.000 1.419 74 A CA 0.418 52.394 52.037 -0.102 0.000 0.807 74 A CB -2.732 16.196 19.000 -0.120 0.000 1.043 74 A HN 0.855 nan 8.150 nan 0.000 0.600 75 L N -0.181 121.106 121.223 0.105 0.000 2.461 75 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 75 L C 1.036 178.043 176.870 0.229 0.000 1.197 75 L CA 0.141 55.041 54.840 0.100 0.000 0.836 75 L CB 0.363 42.501 42.059 0.132 0.000 1.105 75 L HN 0.317 nan 8.230 nan 0.000 0.477 76 K N 1.278 121.951 120.400 0.455 0.000 2.303 76 K HA 0.206 4.526 4.320 -0.000 0.000 0.233 76 K C 0.587 177.254 176.600 0.112 0.000 1.046 76 K CA -0.807 55.617 56.287 0.228 0.000 0.895 76 K CB 1.041 33.643 32.500 0.170 0.000 1.220 76 K HN 0.327 nan 8.250 nan 0.000 0.470 77 E N 1.878 122.090 120.200 0.021 0.000 2.085 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 77 E C 1.524 178.088 176.600 -0.060 0.000 0.994 77 E CA 1.861 58.252 56.400 -0.016 0.000 0.801 77 E CB 0.008 29.695 29.700 -0.022 0.000 0.743 77 E HN 0.586 nan 8.360 nan 0.000 0.453 78 E N -0.231 119.881 120.200 -0.145 0.000 2.130 78 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 78 E C 1.905 178.366 176.600 -0.231 0.000 0.998 78 E CA 1.912 58.178 56.400 -0.224 0.000 0.806 78 E CB -0.849 28.654 29.700 -0.329 0.000 0.738 78 E HN 0.591 nan 8.360 nan 0.000 0.459 79 H N 0.891 119.960 119.070 -0.002 0.000 2.363 79 H HA 0.116 4.672 4.556 0.000 0.000 0.301 79 H C 2.423 177.746 175.328 -0.008 0.000 1.074 79 H CA 1.341 57.389 56.048 -0.001 0.000 1.354 79 H CB -0.066 29.700 29.762 0.007 0.000 1.397 79 H HN 0.031 nan 8.280 nan 0.000 0.516 80 L N 0.332 121.608 121.223 0.087 0.000 2.083 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 80 L C 2.537 179.411 176.870 0.006 0.000 1.083 80 L CA 1.165 56.022 54.840 0.029 0.000 0.752 80 L CB -0.315 41.743 42.059 -0.001 0.000 0.899 80 L HN 0.289 nan 8.230 nan 0.000 0.433 81 Q N 0.566 120.361 119.800 -0.009 0.000 2.084 81 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 81 Q C 2.206 178.202 176.000 -0.007 0.000 0.978 81 Q CA 1.783 57.575 55.803 -0.017 0.000 0.844 81 Q CB -0.194 28.525 28.738 -0.032 0.000 0.898 81 Q HN 0.399 nan 8.270 nan 0.000 0.426 82 M N -0.544 119.057 119.600 0.001 0.000 2.108 82 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 82 M C 2.019 178.332 176.300 0.023 0.000 1.066 82 M CA 1.343 56.652 55.300 0.015 0.000 1.107 82 M CB -0.332 32.289 32.600 0.035 0.000 1.356 82 M HN 0.242 nan 8.290 nan 0.000 0.406 83 L N -0.609 120.631 121.223 0.029 0.000 2.056 83 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 83 L C 2.635 179.514 176.870 0.015 0.000 1.078 83 L CA 1.233 56.090 54.840 0.027 0.000 0.749 83 L CB -0.607 41.467 42.059 0.025 0.000 0.901 83 L HN 0.265 nan 8.230 nan 0.000 0.433 84 R N 0.075 120.576 120.500 0.003 0.000 2.096 84 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 84 R C 2.169 178.466 176.300 -0.003 0.000 1.127 84 R CA 1.398 57.494 56.100 -0.007 0.000 0.968 84 R CB -0.266 30.024 30.300 -0.016 0.000 0.861 84 R HN 0.477 nan 8.270 nan 0.000 0.440 85 E N 0.614 120.814 120.200 0.000 0.000 2.051 85 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 85 E C 1.977 178.583 176.600 0.009 0.000 0.991 85 E CA 0.996 57.397 56.400 0.002 0.000 0.799 85 E CB -0.152 29.549 29.700 0.001 0.000 0.748 85 E HN 0.097 nan 8.360 nan 0.000 0.449 86 L N 1.418 122.651 121.223 0.017 0.000 2.042 86 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 86 L C 2.342 179.230 176.870 0.031 0.000 1.076 86 L CA 2.301 57.157 54.840 0.027 0.000 0.749 86 L CB -0.674 41.407 42.059 0.036 0.000 0.893 86 L HN 0.088 nan 8.230 nan 0.000 0.432 87 S N -1.546 114.171 115.700 0.027 0.000 2.507 87 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 87 S C 1.781 176.392 174.600 0.019 0.000 0.988 87 S CA 0.561 58.779 58.200 0.030 0.000 0.944 87 S CB -0.626 62.577 63.200 0.006 0.000 0.762 87 S HN 0.496 nan 8.310 nan 0.000 0.526 88 K N 1.005 121.412 120.400 0.011 0.000 2.365 88 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 88 K C 1.525 178.136 176.600 0.018 0.000 1.045 88 K CA 0.935 57.227 56.287 0.008 0.000 0.962 88 K CB -0.053 32.449 32.500 0.002 0.000 0.759 88 K HN 0.678 nan 8.250 nan 0.000 0.469 89 E N 0.375 120.591 120.200 0.026 0.000 2.330 89 E HA 0.016 4.366 4.350 -0.000 0.000 0.200 89 E C 0.549 177.175 176.600 0.044 0.000 0.922 89 E CA 0.124 56.542 56.400 0.030 0.000 0.935 89 E CB 0.983 30.698 29.700 0.025 0.000 0.917 89 E HN 0.049 nan 8.360 nan 0.000 0.491 90 V N -1.393 118.556 119.914 0.058 0.000 3.130 90 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 90 V C -3.061 173.104 176.094 0.117 0.000 1.158 90 V CA -3.115 59.231 62.300 0.076 0.000 1.029 90 V CB 1.873 33.738 31.823 0.070 0.000 1.057 90 V HN -0.198 nan 8.190 nan 0.000 0.436 91 P HA 0.448 nan 4.420 nan 0.000 0.275 91 P C -0.911 176.529 177.300 0.233 0.000 1.227 91 P CA -0.072 63.188 63.100 0.267 0.000 0.781 91 P CB 1.119 32.919 31.700 0.167 0.000 0.906 92 V N 3.900 124.001 119.914 0.313 0.000 2.638 92 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 92 V C -0.260 176.004 176.094 0.283 0.000 1.052 92 V CA -0.694 61.741 62.300 0.225 0.000 0.885 92 V CB 2.491 34.394 31.823 0.134 0.000 0.999 92 V HN 0.185 nan 8.190 nan 0.000 0.424 93 V N 4.504 124.560 119.914 0.238 0.000 2.350 93 V HA 0.482 4.602 4.120 -0.000 0.000 0.285 93 V C -0.275 175.930 176.094 0.185 0.000 1.014 93 V CA -0.453 61.992 62.300 0.240 0.000 0.831 93 V CB 1.527 33.533 31.823 0.304 0.000 1.000 93 V HN 0.865 nan 8.190 nan 0.000 0.433 94 Q N 3.824 123.674 119.800 0.083 0.000 2.322 94 Q HA 0.814 5.154 4.340 -0.000 0.000 0.265 94 Q C -1.020 174.886 176.000 -0.156 0.000 0.985 94 Q CA -0.440 55.358 55.803 -0.010 0.000 0.849 94 Q CB 2.107 30.819 28.738 -0.043 0.000 1.274 94 Q HN 0.872 nan 8.270 nan 0.000 0.449 95 A N 4.077 126.700 122.820 -0.329 0.000 2.520 95 A HA 0.458 4.778 4.320 -0.000 0.000 0.298 95 A C -1.254 176.099 177.584 -0.385 0.000 1.051 95 A CA -0.497 51.206 52.037 -0.556 0.000 0.690 95 A CB 0.826 19.173 19.000 -1.089 0.000 1.281 95 A HN 0.724 nan 8.150 nan 0.000 0.402 96 Y N 0.970 121.042 120.300 -0.380 0.000 2.546 96 Y HA 0.190 4.740 4.550 -0.000 0.000 0.287 96 Y C 0.862 176.594 175.900 -0.279 0.000 1.158 96 Y CA 0.380 58.313 58.100 -0.278 0.000 1.307 96 Y CB 0.311 38.659 38.460 -0.187 0.000 1.036 96 Y HN 0.669 nan 8.280 nan 0.000 0.532 97 N N -0.866 117.695 118.700 -0.233 0.000 2.537 97 N HA 0.053 4.792 4.740 -0.000 0.000 0.281 97 N C -1.404 173.945 175.510 -0.269 0.000 1.097 97 N CA -0.213 52.755 53.050 -0.136 0.000 0.964 97 N CB 0.354 38.827 38.487 -0.024 0.000 1.588 97 N HN -0.162 nan 8.380 nan 0.000 0.511 98 F N 1.208 121.204 119.950 0.077 0.000 2.713 98 F HA 0.178 4.705 4.527 -0.000 0.000 0.294 98 F C 1.378 177.289 175.800 0.185 0.000 1.152 98 F CA -0.289 57.603 58.000 -0.180 0.000 1.385 98 F CB 0.033 38.950 39.000 -0.140 0.000 0.981 98 F HN 0.259 nan 8.300 nan 0.000 0.514 99 S N -1.151 114.809 115.700 0.433 0.000 2.654 99 S HA 0.463 4.933 4.470 -0.000 0.000 0.283 99 S C 1.258 176.076 174.600 0.363 0.000 1.180 99 S CA -0.701 57.713 58.200 0.357 0.000 1.021 99 S CB 1.357 64.729 63.200 0.287 0.000 1.018 99 S HN 0.233 nan 8.310 nan 0.000 0.532 100 I N 1.450 122.192 120.570 0.285 0.000 2.233 100 I HA 0.007 4.177 4.170 -0.000 0.000 0.243 100 I C 2.723 178.966 176.117 0.210 0.000 1.093 100 I CA 1.384 62.817 61.300 0.222 0.000 1.380 100 I CB -1.044 37.072 38.000 0.195 0.000 1.067 100 I HN 0.907 nan 8.210 nan 0.000 0.413 101 G N 1.418 110.341 108.800 0.206 0.000 2.418 101 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 101 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 101 G C 1.628 176.525 174.900 -0.005 0.000 1.158 101 G CA 0.414 45.628 45.100 0.190 0.000 0.771 101 G HN 0.183 nan 8.290 nan 0.000 0.545 102 I N 1.493 121.914 120.570 -0.249 0.000 2.315 102 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 102 I C 2.202 178.322 176.117 0.005 0.000 1.117 102 I CA 0.944 62.122 61.300 -0.202 0.000 1.404 102 I CB -0.801 37.053 38.000 -0.243 0.000 1.071 102 I HN 0.180 nan 8.210 nan 0.000 0.419 103 N N 0.552 119.304 118.700 0.087 0.000 2.270 103 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 103 N C 2.015 177.678 175.510 0.255 0.000 1.016 103 N CA 0.857 53.993 53.050 0.142 0.000 0.870 103 N CB 0.111 38.661 38.487 0.105 0.000 0.979 103 N HN 0.175 nan 8.380 nan 0.000 0.431 104 V N 1.984 122.082 119.914 0.307 0.000 2.307 104 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 104 V C 2.433 178.705 176.094 0.297 0.000 1.045 104 V CA 1.185 63.673 62.300 0.313 0.000 1.024 104 V CB -0.432 31.573 31.823 0.303 0.000 0.651 104 V HN 0.210 nan 8.190 nan 0.000 0.449 105 L N 0.047 121.413 121.223 0.239 0.000 2.093 105 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 105 L C 2.680 179.663 176.870 0.188 0.000 1.085 105 L CA 1.421 56.401 54.840 0.234 0.000 0.755 105 L CB -0.650 41.502 42.059 0.155 0.000 0.904 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 K N 1.188 121.659 120.400 0.119 0.000 2.063 106 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 106 K C 2.121 178.754 176.600 0.055 0.000 1.048 106 K CA 1.530 57.862 56.287 0.074 0.000 0.928 106 K CB -0.058 32.468 32.500 0.043 0.000 0.713 106 K HN 0.302 nan 8.250 nan 0.000 0.442 107 R N -0.749 119.767 120.500 0.026 0.000 2.075 107 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 107 R C 2.511 178.733 176.300 -0.129 0.000 1.126 107 R CA 1.555 57.599 56.100 -0.093 0.000 0.963 107 R CB -0.459 29.712 30.300 -0.215 0.000 0.858 107 R HN 0.132 nan 8.270 nan 0.000 0.435 108 F N 1.193 121.141 119.950 -0.004 0.000 2.134 108 F HA -0.130 4.398 4.527 0.001 0.000 0.299 108 F C 2.225 178.020 175.800 -0.008 0.000 1.097 108 F CA 1.201 59.191 58.000 -0.017 0.000 1.264 108 F CB -0.404 38.587 39.000 -0.014 0.000 1.001 108 F HN -0.071 nan 8.300 nan 0.000 0.479 109 L N -1.189 120.150 121.223 0.193 0.000 2.131 109 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 109 L C 2.394 179.325 176.870 0.101 0.000 1.092 109 L CA 1.033 55.969 54.840 0.159 0.000 0.759 109 L CB -0.712 41.450 42.059 0.171 0.000 0.903 109 L HN 0.035 nan 8.230 nan 0.000 0.435 110 S N -0.627 115.107 115.700 0.056 0.000 2.399 110 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 110 S C 1.814 176.415 174.600 0.002 0.000 1.022 110 S CA 1.054 59.267 58.200 0.021 0.000 0.983 110 S CB -0.088 63.106 63.200 -0.010 0.000 0.803 110 S HN 0.434 nan 8.310 nan 0.000 0.480 111 E N 1.185 121.381 120.200 -0.006 0.000 2.086 111 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 111 E C 2.174 178.751 176.600 -0.039 0.000 0.975 111 E CA 0.375 56.763 56.400 -0.020 0.000 0.813 111 E CB -0.471 29.218 29.700 -0.017 0.000 0.768 111 E HN 0.428 nan 8.360 nan 0.000 0.457 112 L N 0.783 121.981 121.223 -0.043 0.000 2.042 112 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 112 L C 2.628 179.337 176.870 -0.268 0.000 1.076 112 L CA 0.820 55.550 54.840 -0.183 0.000 0.749 112 L CB -0.523 41.408 42.059 -0.214 0.000 0.893 112 L HN 0.018 nan 8.230 nan 0.000 0.432 113 V N 0.116 119.964 119.914 -0.110 0.000 2.469 113 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 113 V C 2.430 178.493 176.094 -0.052 0.000 1.064 113 V CA 1.840 64.123 62.300 -0.029 0.000 1.066 113 V CB -0.310 31.591 31.823 0.129 0.000 0.667 113 V HN 0.450 nan 8.190 nan 0.000 0.461 114 K N -0.170 120.199 120.400 -0.053 0.000 2.148 114 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 114 K C 1.835 178.399 176.600 -0.060 0.000 1.050 114 K CA 1.665 57.930 56.287 -0.037 0.000 0.942 114 K CB -0.262 32.221 32.500 -0.029 0.000 0.724 114 K HN 0.629 nan 8.250 nan 0.000 0.446 115 V N -1.398 118.443 119.914 -0.122 0.000 2.878 115 V HA 0.031 4.151 4.120 -0.000 0.000 0.250 115 V C 1.313 177.296 176.094 -0.185 0.000 1.075 115 V CA 0.844 63.066 62.300 -0.130 0.000 1.096 115 V CB -0.424 31.311 31.823 -0.146 0.000 0.724 115 V HN 0.125 nan 8.190 nan 0.000 0.467 116 L N 0.372 121.389 121.223 -0.343 0.000 3.034 116 L HA 0.395 4.735 4.340 -0.000 0.000 0.245 116 L C 1.784 178.607 176.870 -0.078 0.000 1.295 116 L CA -0.020 54.492 54.840 -0.546 0.000 1.068 116 L CB 0.147 41.474 42.059 -1.219 0.000 1.426 116 L HN 0.219 nan 8.230 nan 0.000 0.531 117 E N 1.513 121.740 120.200 0.045 0.000 2.150 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 117 E C 1.336 178.054 176.600 0.197 0.000 0.985 117 E CA 1.310 57.779 56.400 0.114 0.000 0.814 117 E CB 0.187 29.931 29.700 0.074 0.000 0.752 117 E HN 0.559 nan 8.360 nan 0.000 0.466 118 D N -1.486 119.077 120.400 0.272 0.000 2.328 118 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 118 D C -0.390 176.114 176.300 0.340 0.000 1.072 118 D CA -0.208 53.943 54.000 0.252 0.000 0.850 118 D CB -0.634 40.269 40.800 0.173 0.000 0.922 118 D HN 0.050 nan 8.370 nan 0.000 0.516 119 W N 1.765 123.128 121.300 0.105 0.000 2.375 119 W HA 0.345 5.005 4.660 -0.001 0.000 0.336 119 W C 0.485 177.102 176.519 0.162 0.000 1.160 119 W CA -0.933 56.499 57.345 0.146 0.000 1.266 119 W CB 0.437 30.027 29.460 0.217 0.000 1.195 119 W HN -0.232 nan 8.180 nan 0.000 0.599 120 D N 0.927 121.529 120.400 0.337 0.000 2.372 120 D HA 0.252 4.892 4.640 -0.000 0.000 0.243 120 D C -0.688 175.734 176.300 0.203 0.000 1.121 120 D CA 0.008 54.135 54.000 0.212 0.000 0.898 120 D CB 1.967 42.843 40.800 0.128 0.000 1.202 120 D HN 0.162 nan 8.370 nan 0.000 0.428 121 V N 1.343 121.295 119.914 0.065 0.000 2.733 121 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 121 V C -1.205 174.830 176.094 -0.099 0.000 1.084 121 V CA -0.465 61.751 62.300 -0.141 0.000 0.905 121 V CB 2.022 33.652 31.823 -0.322 0.000 1.010 121 V HN 0.501 nan 8.190 nan 0.000 0.424 122 E N 5.523 125.659 120.200 -0.106 0.000 2.392 122 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 122 E C -1.476 175.103 176.600 -0.034 0.000 0.924 122 E CA -0.916 55.470 56.400 -0.024 0.000 0.784 122 E CB 3.253 33.011 29.700 0.096 0.000 1.292 122 E HN 0.592 nan 8.360 nan 0.000 0.447 123 I N 1.093 121.673 120.570 0.016 0.000 2.509 123 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 123 I C -0.906 175.282 176.117 0.119 0.000 1.020 123 I CA -1.014 60.312 61.300 0.045 0.000 1.088 123 I CB 2.104 40.126 38.000 0.038 0.000 1.267 123 I HN 0.126 nan 8.210 nan 0.000 0.430 124 V N 4.829 124.812 119.914 0.115 0.000 2.444 124 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 124 V C -0.611 175.513 176.094 0.050 0.000 1.022 124 V CA -0.564 61.803 62.300 0.112 0.000 0.850 124 V CB 1.516 33.384 31.823 0.075 0.000 0.992 124 V HN 0.844 nan 8.190 nan 0.000 0.426 125 E N 2.520 122.732 120.200 0.021 0.000 2.238 125 E HA 0.811 5.161 4.350 -0.000 0.000 0.267 125 E C -0.975 175.564 176.600 -0.101 0.000 0.887 125 E CA -0.677 55.645 56.400 -0.129 0.000 0.769 125 E CB 2.143 31.781 29.700 -0.102 0.000 1.187 125 E HN 0.430 nan 8.360 nan 0.000 0.416 126 T N 1.948 116.357 114.554 -0.241 0.000 2.848 126 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 126 T C -1.214 173.277 174.700 -0.349 0.000 0.995 126 T CA -0.701 61.294 62.100 -0.174 0.000 0.970 126 T CB 0.637 69.415 68.868 -0.150 0.000 0.976 126 T HN 0.528 nan 8.240 nan 0.000 0.441 127 H N 0.082 119.090 119.070 -0.103 0.000 2.977 127 H HA 0.455 5.011 4.556 0.000 0.000 0.350 127 H C -0.162 175.091 175.328 -0.124 0.000 1.238 127 H CA -0.971 55.022 56.048 -0.091 0.000 1.124 127 H CB 0.815 30.469 29.762 -0.180 0.000 1.866 127 H HN 0.883 nan 8.280 nan 0.000 0.550 128 H N -0.759 118.371 119.070 0.100 0.000 2.913 128 H HA 0.016 4.572 4.556 -0.000 0.000 0.365 128 H C 1.344 176.643 175.328 -0.050 0.000 1.155 128 H CA 0.050 56.102 56.048 0.007 0.000 1.417 128 H CB 0.951 30.732 29.762 0.031 0.000 1.386 128 H HN 0.754 nan 8.280 nan 0.000 0.614 129 R N 0.569 120.984 120.500 -0.142 0.000 2.159 129 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 129 R C 0.207 176.305 176.300 -0.337 0.000 1.131 129 R CA 1.629 57.520 56.100 -0.347 0.000 0.982 129 R CB -0.215 29.728 30.300 -0.595 0.000 0.868 129 R HN 0.500 nan 8.270 nan 0.000 0.453 130 F N 1.404 121.417 119.950 0.104 0.000 2.641 130 F HA 0.321 4.848 4.527 0.000 0.000 0.302 130 F C 0.479 176.281 175.800 0.004 0.000 1.098 130 F CA -1.044 57.004 58.000 0.080 0.000 1.318 130 F CB -0.051 39.023 39.000 0.123 0.000 1.035 130 F HN -0.091 nan 8.300 nan 0.000 0.551 131 K N 1.597 121.915 120.400 -0.137 0.000 2.436 131 K HA -0.013 4.307 4.320 -0.000 0.000 0.282 131 K C 1.051 177.606 176.600 -0.075 0.000 1.044 131 K CA 0.164 56.326 56.287 -0.207 0.000 1.028 131 K CB 0.588 32.794 32.500 -0.490 0.000 0.919 131 K HN 0.193 nan 8.250 nan 0.000 0.474 132 K N 1.956 122.338 120.400 -0.030 0.000 2.167 132 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 132 K C 0.098 176.663 176.600 -0.060 0.000 1.052 132 K CA 1.031 57.304 56.287 -0.023 0.000 0.956 132 K CB 0.064 32.555 32.500 -0.015 0.000 0.735 132 K HN 0.713 nan 8.250 nan 0.000 0.451 133 D N 0.414 120.752 120.400 -0.104 0.000 2.198 133 D HA 0.368 5.008 4.640 -0.000 0.000 0.245 133 D C -0.949 175.270 176.300 -0.135 0.000 1.079 133 D CA -0.537 53.392 54.000 -0.119 0.000 0.854 133 D CB 1.738 42.449 40.800 -0.149 0.000 1.148 133 D HN -0.011 nan 8.370 nan 0.000 0.456 134 A N 3.295 126.059 122.820 -0.093 0.000 2.422 134 A HA 0.639 4.959 4.320 -0.000 0.000 0.302 134 A C -2.470 175.080 177.584 -0.057 0.000 1.041 134 A CA -1.141 50.850 52.037 -0.077 0.000 0.708 134 A CB 1.086 20.054 19.000 -0.053 0.000 1.257 134 A HN 0.591 nan 8.150 nan 0.000 0.414 135 P HA 0.305 nan 4.420 nan 0.000 0.272 135 P C 0.345 177.600 177.300 -0.075 0.000 1.230 135 P CA -0.105 62.970 63.100 -0.041 0.000 0.788 135 P CB 0.701 32.390 31.700 -0.017 0.000 0.949 136 S N -0.299 115.362 115.700 -0.065 0.000 2.566 136 S HA 0.114 4.584 4.470 -0.000 0.000 0.280 136 S C 1.701 176.231 174.600 -0.116 0.000 1.343 136 S CA 0.031 58.150 58.200 -0.136 0.000 1.036 136 S CB 0.181 63.366 63.200 -0.025 0.000 0.866 136 S HN 0.672 nan 8.310 nan 0.000 0.526 137 G N 1.385 110.012 108.800 -0.288 0.000 2.442 137 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 137 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 137 G C 1.268 176.146 174.900 -0.037 0.000 1.141 137 G CA 1.242 46.093 45.100 -0.416 0.000 0.763 137 G HN 0.768 nan 8.290 nan 0.000 0.554 138 T N 1.491 116.007 114.554 -0.063 0.000 2.746 138 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 138 T C 2.826 177.454 174.700 -0.119 0.000 1.039 138 T CA 1.433 63.454 62.100 -0.131 0.000 1.142 138 T CB -0.345 68.301 68.868 -0.371 0.000 0.866 138 T HN 0.388 nan 8.240 nan 0.000 0.444 139 A N 1.187 124.032 122.820 0.041 0.000 1.902 139 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 139 A C 2.281 179.898 177.584 0.055 0.000 1.181 139 A CA 1.252 53.359 52.037 0.116 0.000 0.623 139 A CB -0.804 18.306 19.000 0.182 0.000 0.818 139 A HN 0.517 nan 8.150 nan 0.000 0.443 140 I N -0.922 119.681 120.570 0.055 0.000 2.179 140 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 140 I C 2.451 178.606 176.117 0.063 0.000 1.088 140 I CA 1.336 62.676 61.300 0.066 0.000 1.357 140 I CB -0.271 37.791 38.000 0.104 0.000 1.051 140 I HN 0.414 nan 8.210 nan 0.000 0.409 141 L N 0.770 122.041 121.223 0.080 0.000 2.012 141 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 141 L C 2.281 179.155 176.870 0.007 0.000 1.073 141 L CA 1.901 56.761 54.840 0.033 0.000 0.748 141 L CB -0.483 41.595 42.059 0.031 0.000 0.891 141 L HN 0.135 nan 8.230 nan 0.000 0.431 142 L N -0.732 120.492 121.223 0.001 0.000 2.093 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 142 L C 2.581 179.463 176.870 0.021 0.000 1.085 142 L CA 1.586 56.433 54.840 0.011 0.000 0.755 142 L CB -0.704 41.361 42.059 0.011 0.000 0.904 142 L HN 0.437 nan 8.230 nan 0.000 0.435 143 E N 0.443 120.654 120.200 0.019 0.000 2.085 143 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 143 E C 2.281 178.890 176.600 0.016 0.000 0.994 143 E CA 1.711 58.119 56.400 0.014 0.000 0.801 143 E CB 0.072 29.778 29.700 0.010 0.000 0.743 143 E HN 0.526 nan 8.360 nan 0.000 0.453 144 S N 0.350 116.057 115.700 0.012 0.000 2.383 144 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 144 S C 2.223 176.827 174.600 0.008 0.000 1.026 144 S CA 0.959 59.161 58.200 0.004 0.000 0.981 144 S CB -0.289 62.905 63.200 -0.010 0.000 0.818 144 S HN 0.378 nan 8.310 nan 0.000 0.472 145 A N 2.019 124.847 122.820 0.014 0.000 1.940 145 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 145 A C 2.271 179.880 177.584 0.041 0.000 1.176 145 A CA 1.418 53.469 52.037 0.023 0.000 0.631 145 A CB -0.882 18.139 19.000 0.034 0.000 0.814 145 A HN 0.575 nan 8.150 nan 0.000 0.446 146 L N -1.216 120.037 121.223 0.051 0.000 2.376 146 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 146 L C 1.845 178.748 176.870 0.055 0.000 1.133 146 L CA 0.603 55.487 54.840 0.073 0.000 0.816 146 L CB -0.498 41.601 42.059 0.066 0.000 0.933 146 L HN 0.604 nan 8.230 nan 0.000 0.449 147 G N 1.059 109.879 108.800 0.033 0.000 2.153 147 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 147 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 147 G C 0.173 175.089 174.900 0.026 0.000 0.994 147 G CA 0.854 45.969 45.100 0.025 0.000 0.698 147 G HN 0.546 nan 8.290 nan 0.000 0.521 148 K N -1.972 118.444 120.400 0.027 0.000 2.607 148 K HA 0.666 4.986 4.320 -0.000 0.000 0.287 148 K C -0.719 175.890 176.600 0.016 0.000 0.996 148 K CA -0.444 55.857 56.287 0.024 0.000 0.876 148 K CB 0.786 33.307 32.500 0.035 0.000 1.496 148 K HN 0.379 nan 8.250 nan 0.000 0.415 149 S N 0.859 116.566 115.700 0.012 0.000 2.510 149 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 149 S C -0.227 174.373 174.600 -0.001 0.000 1.284 149 S CA -0.407 57.795 58.200 0.003 0.000 1.059 149 S CB -0.055 63.147 63.200 0.002 0.000 0.901 149 S HN 0.592 nan 8.310 nan 0.000 0.491 150 V N 3.393 123.298 119.914 -0.015 0.000 2.962 150 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 150 V C -2.968 173.094 176.094 -0.054 0.000 1.099 150 V CA -2.777 59.508 62.300 -0.026 0.000 0.971 150 V CB 1.185 32.986 31.823 -0.037 0.000 1.028 150 V HN 0.624 nan 8.190 nan 0.000 0.430 151 P HA 0.431 nan 4.420 nan 0.000 0.267 151 P C -0.810 176.344 177.300 -0.242 0.000 1.209 151 P CA 0.442 63.447 63.100 -0.159 0.000 0.763 151 P CB 0.170 31.808 31.700 -0.103 0.000 0.816 152 I N 4.002 124.388 120.570 -0.307 0.000 2.406 152 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 152 I C 0.301 176.176 176.117 -0.403 0.000 0.999 152 I CA -0.649 60.500 61.300 -0.253 0.000 1.124 152 I CB 1.253 39.199 38.000 -0.090 0.000 1.289 152 I HN 0.311 nan 8.210 nan 0.000 0.441 153 H N 4.392 123.468 119.070 0.010 0.000 2.505 153 H HA 0.440 4.996 4.556 0.000 0.000 0.338 153 H C -0.909 174.420 175.328 0.002 0.000 1.057 153 H CA -0.659 55.390 56.048 0.002 0.000 1.202 153 H CB 2.013 31.773 29.762 -0.002 0.000 1.466 153 H HN 0.413 nan 8.280 nan 0.000 0.499 154 S N 4.021 119.774 115.700 0.089 0.000 2.566 154 S HA 0.287 4.757 4.470 -0.000 0.000 0.324 154 S C -0.046 174.574 174.600 0.034 0.000 1.081 154 S CA -0.695 57.534 58.200 0.048 0.000 1.105 154 S CB 0.490 63.699 63.200 0.015 0.000 0.981 154 S HN 0.272 nan 8.310 nan 0.000 0.464 155 L N 3.874 125.110 121.223 0.022 0.000 2.289 155 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 155 L C 0.567 177.427 176.870 -0.017 0.000 1.049 155 L CA -0.062 54.776 54.840 -0.003 0.000 0.804 155 L CB 0.503 42.552 42.059 -0.016 0.000 1.195 155 L HN 0.367 nan 8.230 nan 0.000 0.428 156 R N 3.485 123.964 120.500 -0.035 0.000 2.363 156 R HA 0.575 4.915 4.340 -0.000 0.000 0.297 156 R C -1.485 174.766 176.300 -0.082 0.000 1.208 156 R CA -0.381 55.680 56.100 -0.066 0.000 1.121 156 R CB 1.309 31.565 30.300 -0.074 0.000 1.124 156 R HN 0.317 nan 8.270 nan 0.000 0.561 157 V N 1.114 120.985 119.914 -0.072 0.000 2.623 157 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 157 V C 0.925 176.986 176.094 -0.055 0.000 1.054 157 V CA -0.012 62.248 62.300 -0.067 0.000 0.882 157 V CB 1.836 33.631 31.823 -0.047 0.000 1.002 157 V HN 0.953 nan 8.190 nan 0.000 0.424 158 G N 4.788 113.542 108.800 -0.076 0.000 2.634 158 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.309 158 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.309 158 G C 0.846 175.738 174.900 -0.013 0.000 1.265 158 G CA 0.495 45.563 45.100 -0.053 0.000 0.998 158 G HN 1.812 nan 8.290 nan 0.000 0.551 159 G N -1.041 107.770 108.800 0.018 0.000 3.899 159 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 159 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 159 G C 0.220 175.168 174.900 0.080 0.000 1.054 159 G CA 0.741 45.874 45.100 0.054 0.000 0.846 159 G HN 1.161 nan 8.290 nan 0.000 0.525 160 V N 1.842 121.805 119.914 0.082 0.000 2.475 160 V HA 0.015 4.135 4.120 -0.000 0.000 0.292 160 V C -0.720 175.451 176.094 0.130 0.000 1.003 160 V CA -0.511 61.821 62.300 0.054 0.000 1.120 160 V CB 1.352 33.167 31.823 -0.013 0.000 0.937 160 V HN 0.160 nan 8.190 nan 0.000 0.476 161 P HA -0.003 nan 4.420 nan 0.000 0.216 161 P C 0.654 178.118 177.300 0.273 0.000 1.150 161 P CA 1.526 64.759 63.100 0.221 0.000 0.837 161 P CB 0.162 31.957 31.700 0.160 0.000 0.786 162 G N -0.521 108.297 108.800 0.030 0.000 1.837 162 G HA2 0.160 4.120 3.960 -0.000 0.000 0.207 162 G HA3 0.160 4.120 3.960 -0.000 0.000 0.207 162 G C -2.066 172.771 174.900 -0.104 0.000 1.659 162 G CA -0.668 44.289 45.100 -0.237 0.000 0.956 162 G HN -0.195 nan 8.290 nan 0.000 0.655 163 D N 1.027 121.225 120.400 -0.336 0.000 2.350 163 D HA 0.655 5.295 4.640 -0.000 0.000 0.245 163 D C -0.476 175.604 176.300 -0.366 0.000 1.036 163 D CA -0.105 53.805 54.000 -0.151 0.000 0.848 163 D CB 1.628 42.358 40.800 -0.118 0.000 1.307 163 D HN 0.475 nan 8.370 nan 0.000 0.469 164 H N -0.961 118.170 119.070 0.102 0.000 2.679 164 H HA 0.611 5.166 4.556 -0.000 0.000 0.360 164 H C -0.854 174.534 175.328 0.100 0.000 1.105 164 H CA -0.793 55.320 56.048 0.110 0.000 1.196 164 H CB 1.830 31.677 29.762 0.141 0.000 1.636 164 H HN -0.044 nan 8.280 nan 0.000 0.531 165 V N 3.550 123.561 119.914 0.161 0.000 2.531 165 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 165 V C -0.537 175.609 176.094 0.087 0.000 1.034 165 V CA -0.871 61.496 62.300 0.113 0.000 0.865 165 V CB 1.937 33.801 31.823 0.068 0.000 0.995 165 V HN 0.527 nan 8.190 nan 0.000 0.424 166 V N 5.405 125.359 119.914 0.067 0.000 2.350 166 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 166 V C -0.066 175.988 176.094 -0.067 0.000 1.028 166 V CA -0.549 61.729 62.300 -0.036 0.000 0.860 166 V CB 1.575 33.374 31.823 -0.040 0.000 0.990 166 V HN 0.621 nan 8.190 nan 0.000 0.453 167 V N 5.919 125.754 119.914 -0.132 0.000 2.347 167 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 167 V C -0.468 175.531 176.094 -0.158 0.000 1.021 167 V CA -0.381 61.890 62.300 -0.048 0.000 0.847 167 V CB 0.913 32.745 31.823 0.014 0.000 0.990 167 V HN 0.627 nan 8.190 nan 0.000 0.444 168 F N 2.643 122.683 119.950 0.151 0.000 2.420 168 F HA 0.790 5.316 4.527 -0.000 0.000 0.342 168 F C 0.833 176.892 175.800 0.432 0.000 1.113 168 F CA -0.331 57.822 58.000 0.256 0.000 1.059 168 F CB 2.089 41.160 39.000 0.118 0.000 1.128 168 F HN 0.567 nan 8.300 nan 0.000 0.475 169 G N 2.331 111.491 108.800 0.601 0.000 2.662 169 G HA2 0.520 4.480 3.960 -0.000 0.000 0.302 169 G HA3 0.520 4.480 3.960 -0.000 0.000 0.302 169 G C -1.585 173.341 174.900 0.044 0.000 1.389 169 G CA -0.820 44.474 45.100 0.324 0.000 0.998 169 G HN 0.651 nan 8.290 nan 0.000 0.502 170 N N 0.451 118.918 118.700 -0.387 0.000 2.890 170 N HA 0.394 5.134 4.740 -0.000 0.000 0.317 170 N C 1.099 176.440 175.510 -0.283 0.000 1.355 170 N CA -1.040 51.702 53.050 -0.515 0.000 0.803 170 N CB 0.887 38.753 38.487 -1.034 0.000 1.465 170 N HN 0.172 nan 8.380 nan 0.000 0.591 171 I N -0.726 119.703 120.570 -0.235 0.000 2.335 171 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 171 I C 1.664 177.706 176.117 -0.126 0.000 1.129 171 I CA 1.830 63.045 61.300 -0.141 0.000 1.402 171 I CB -1.399 36.534 38.000 -0.111 0.000 1.069 171 I HN 0.882 nan 8.210 nan 0.000 0.424 172 G N 0.406 109.107 108.800 -0.164 0.000 2.921 172 G HA2 0.078 4.038 3.960 -0.000 0.000 0.213 172 G HA3 0.078 4.038 3.960 -0.000 0.000 0.213 172 G C 0.355 175.200 174.900 -0.091 0.000 1.143 172 G CA 0.017 45.050 45.100 -0.111 0.000 0.764 172 G HN 0.551 nan 8.290 nan 0.000 0.542 173 E N -0.955 119.166 120.200 -0.131 0.000 2.423 173 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 173 E C -1.435 175.176 176.600 0.019 0.000 1.030 173 E CA -0.919 55.457 56.400 -0.040 0.000 0.812 173 E CB 1.063 30.766 29.700 0.005 0.000 1.313 173 E HN 0.059 nan 8.360 nan 0.000 0.456 174 T N -0.966 113.679 114.554 0.153 0.000 2.903 174 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 174 T C -0.680 174.208 174.700 0.312 0.000 1.093 174 T CA -0.765 61.496 62.100 0.267 0.000 1.002 174 T CB 0.952 69.920 68.868 0.167 0.000 1.127 174 T HN 0.488 nan 8.240 nan 0.000 0.488 175 I N 1.588 122.386 120.570 0.381 0.000 2.498 175 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 175 I C -0.376 175.893 176.117 0.254 0.000 1.032 175 I CA -0.791 60.669 61.300 0.267 0.000 1.073 175 I CB 2.225 40.338 38.000 0.189 0.000 1.251 175 I HN 0.718 nan 8.210 nan 0.000 0.426 176 E N 6.742 127.043 120.200 0.169 0.000 2.210 176 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 176 E C -1.086 175.589 176.600 0.125 0.000 0.883 176 E CA -0.620 55.863 56.400 0.139 0.000 0.761 176 E CB 2.848 32.605 29.700 0.095 0.000 1.156 176 E HN 0.411 nan 8.360 nan 0.000 0.412 177 I N 3.310 123.962 120.570 0.138 0.000 2.382 177 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 177 I C -0.523 175.670 176.117 0.128 0.000 1.007 177 I CA -0.674 60.703 61.300 0.127 0.000 1.142 177 I CB 1.056 39.152 38.000 0.160 0.000 1.289 177 I HN 0.283 nan 8.210 nan 0.000 0.453 178 K N 4.973 125.443 120.400 0.116 0.000 2.270 178 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 178 K C -0.742 175.958 176.600 0.167 0.000 0.936 178 K CA -0.745 55.617 56.287 0.126 0.000 0.809 178 K CB 2.295 34.839 32.500 0.073 0.000 1.131 178 K HN 0.474 nan 8.250 nan 0.000 0.427 179 H N 2.885 122.024 119.070 0.114 0.000 2.538 179 H HA 0.370 4.926 4.556 0.000 0.000 0.353 179 H C -1.345 174.054 175.328 0.118 0.000 1.109 179 H CA -0.748 55.373 56.048 0.122 0.000 1.192 179 H CB 1.674 31.529 29.762 0.155 0.000 1.555 179 H HN 0.581 nan 8.280 nan 0.000 0.518 180 R N 3.520 123.726 120.500 -0.489 0.000 2.513 180 R HA 0.564 4.904 4.340 -0.000 0.000 0.301 180 R C -1.456 174.602 176.300 -0.404 0.000 0.968 180 R CA -0.761 55.172 56.100 -0.280 0.000 0.872 180 R CB 1.234 31.438 30.300 -0.160 0.000 1.177 180 R HN 0.611 nan 8.270 nan 0.000 0.444 181 A N 5.581 128.362 122.820 -0.064 0.000 2.347 181 A HA 0.237 4.557 4.320 -0.000 0.000 0.287 181 A C 1.076 178.620 177.584 -0.067 0.000 1.199 181 A CA -0.496 51.525 52.037 -0.027 0.000 0.851 181 A CB 0.042 19.097 19.000 0.092 0.000 1.118 181 A HN 0.964 nan 8.150 nan 0.000 0.525 182 I N 1.779 122.289 120.570 -0.099 0.000 2.315 182 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 182 I C 1.233 177.317 176.117 -0.054 0.000 1.117 182 I CA 1.686 62.944 61.300 -0.069 0.000 1.404 182 I CB -0.024 37.938 38.000 -0.064 0.000 1.071 182 I HN 0.779 nan 8.210 nan 0.000 0.419 183 S N -1.490 114.160 115.700 -0.083 0.000 2.638 183 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 183 S C 0.385 174.924 174.600 -0.101 0.000 1.157 183 S CA -0.924 57.245 58.200 -0.052 0.000 0.826 183 S CB 1.763 64.939 63.200 -0.040 0.000 1.139 183 S HN -0.022 nan 8.310 nan 0.000 0.474 184 R N 0.100 120.610 120.500 0.016 0.000 2.193 184 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 184 R C 1.589 177.894 176.300 0.008 0.000 1.110 184 R CA 1.774 57.954 56.100 0.133 0.000 0.988 184 R CB -0.944 29.454 30.300 0.162 0.000 0.871 184 R HN 0.818 nan 8.270 nan 0.000 0.458 185 T N 0.215 114.740 114.554 -0.048 0.000 2.803 185 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 185 T C 1.776 176.427 174.700 -0.081 0.000 1.052 185 T CA 1.153 63.228 62.100 -0.042 0.000 1.136 185 T CB -0.219 68.631 68.868 -0.029 0.000 0.864 185 T HN 0.078 nan 8.240 nan 0.000 0.467 186 V N 0.796 120.580 119.914 -0.218 0.000 2.490 186 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 186 V C 1.865 177.862 176.094 -0.161 0.000 1.061 186 V CA 1.606 63.766 62.300 -0.232 0.000 1.064 186 V CB -0.676 30.960 31.823 -0.311 0.000 0.670 186 V HN 0.451 nan 8.190 nan 0.000 0.461 187 F N 0.695 120.701 119.950 0.093 0.000 2.234 187 F HA 0.146 4.673 4.527 0.000 0.000 0.296 187 F C 2.427 178.205 175.800 -0.035 0.000 1.089 187 F CA 1.025 59.089 58.000 0.107 0.000 1.343 187 F CB -1.378 37.692 39.000 0.117 0.000 1.040 187 F HN 0.193 nan 8.300 nan 0.000 0.498 188 A N 0.463 123.322 122.820 0.066 0.000 1.930 188 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 188 A C 2.248 179.878 177.584 0.078 0.000 1.175 188 A CA 1.311 53.341 52.037 -0.012 0.000 0.627 188 A CB -1.053 17.939 19.000 -0.014 0.000 0.815 188 A HN 0.378 nan 8.150 nan 0.000 0.443 189 I N -0.322 120.286 120.570 0.063 0.000 2.315 189 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 189 I C 2.678 178.855 176.117 0.100 0.000 1.117 189 I CA 1.042 62.380 61.300 0.064 0.000 1.404 189 I CB -0.611 37.421 38.000 0.053 0.000 1.071 189 I HN 0.395 nan 8.210 nan 0.000 0.419 190 G N 0.656 109.548 108.800 0.153 0.000 2.418 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 190 G C 1.875 176.789 174.900 0.024 0.000 1.158 190 G CA 0.836 46.089 45.100 0.255 0.000 0.771 190 G HN 0.486 nan 8.290 nan 0.000 0.545 191 A N 0.334 123.015 122.820 -0.232 0.000 1.933 191 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 191 A C 2.346 179.947 177.584 0.028 0.000 1.175 191 A CA 1.684 53.511 52.037 -0.349 0.000 0.628 191 A CB -0.412 18.457 19.000 -0.219 0.000 0.814 191 A HN 0.435 nan 8.150 nan 0.000 0.444 192 L N -0.154 121.101 121.223 0.054 0.000 2.046 192 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 192 L C 2.193 179.004 176.870 -0.100 0.000 1.077 192 L CA 2.174 56.869 54.840 -0.241 0.000 0.747 192 L CB -0.542 41.231 42.059 -0.477 0.000 0.896 192 L HN 0.336 nan 8.230 nan 0.000 0.432 193 K N -0.615 119.801 120.400 0.028 0.000 2.063 193 K HA -0.145 4.174 4.320 -0.000 0.000 0.208 193 K C 2.061 178.736 176.600 0.126 0.000 1.048 193 K CA 1.437 57.770 56.287 0.077 0.000 0.928 193 K CB -0.388 32.205 32.500 0.155 0.000 0.713 193 K HN 0.490 nan 8.250 nan 0.000 0.442 194 A N 1.386 124.330 122.820 0.206 0.000 1.898 194 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 194 A C 2.364 180.049 177.584 0.168 0.000 1.181 194 A CA 1.668 53.850 52.037 0.242 0.000 0.620 194 A CB -0.633 18.545 19.000 0.297 0.000 0.819 194 A HN 0.328 nan 8.150 nan 0.000 0.442 195 A N -0.015 122.855 122.820 0.083 0.000 1.883 195 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 195 A C 1.945 179.488 177.584 -0.068 0.000 1.186 195 A CA 1.712 53.764 52.037 0.025 0.000 0.624 195 A CB -0.551 18.479 19.000 0.050 0.000 0.822 195 A HN 0.631 nan 8.150 nan 0.000 0.444 196 E N -1.538 118.628 120.200 -0.056 0.000 2.106 196 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 196 E C 1.781 178.388 176.600 0.011 0.000 0.984 196 E CA 1.077 57.462 56.400 -0.026 0.000 0.806 196 E CB -0.268 29.462 29.700 0.051 0.000 0.750 196 E HN 0.720 nan 8.360 nan 0.000 0.458 197 F N 1.730 121.616 119.950 -0.108 0.000 2.095 197 F HA -0.207 4.320 4.527 0.000 0.000 0.298 197 F C 1.980 177.670 175.800 -0.183 0.000 1.104 197 F CA 1.363 59.279 58.000 -0.140 0.000 1.232 197 F CB -0.113 38.801 39.000 -0.143 0.000 0.987 197 F HN -0.097 nan 8.300 nan 0.000 0.475 198 L N 0.015 121.198 121.223 -0.068 0.000 2.141 198 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 198 L C 0.702 177.418 176.870 -0.257 0.000 1.094 198 L CA 0.018 54.747 54.840 -0.185 0.000 0.763 198 L CB -0.671 41.380 42.059 -0.013 0.000 0.908 198 L HN -0.168 nan 8.230 nan 0.000 0.437 199 V N 1.165 120.878 119.914 -0.334 0.000 2.493 199 V HA 0.169 4.289 4.120 -0.000 0.000 0.292 199 V C 1.302 177.266 176.094 -0.216 0.000 1.016 199 V CA 1.101 63.161 62.300 -0.401 0.000 1.097 199 V CB 0.199 31.531 31.823 -0.818 0.000 0.947 199 V HN 0.647 nan 8.190 nan 0.000 0.479 200 G N 3.904 112.641 108.800 -0.106 0.000 2.176 200 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 200 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 200 G C 0.338 175.188 174.900 -0.083 0.000 0.979 200 G CA -0.066 45.010 45.100 -0.040 0.000 0.641 200 G HN 0.539 nan 8.290 nan 0.000 0.530 201 K N 1.137 121.442 120.400 -0.158 0.000 2.168 201 K HA 0.359 4.679 4.320 -0.000 0.000 0.258 201 K C 0.114 176.707 176.600 -0.011 0.000 1.010 201 K CA -0.541 55.643 56.287 -0.172 0.000 0.929 201 K CB 0.537 32.777 32.500 -0.433 0.000 0.998 201 K HN 0.186 nan 8.250 nan 0.000 0.479 202 D N 1.928 122.373 120.400 0.075 0.000 2.357 202 D HA 0.158 4.798 4.640 -0.000 0.000 0.242 202 D C -2.174 174.245 176.300 0.199 0.000 1.153 202 D CA -1.427 52.642 54.000 0.114 0.000 0.918 202 D CB 0.066 40.928 40.800 0.103 0.000 1.181 202 D HN 0.116 nan 8.370 nan 0.000 0.435 203 P HA 0.270 nan 4.420 nan 0.000 0.266 203 P C 0.027 177.375 177.300 0.079 0.000 1.193 203 P CA 0.293 63.465 63.100 0.121 0.000 0.770 203 P CB 0.529 32.267 31.700 0.062 0.000 0.836 204 G N 1.177 110.001 108.800 0.041 0.000 2.368 204 G HA2 0.241 4.201 3.960 -0.000 0.000 0.302 204 G HA3 0.241 4.201 3.960 -0.000 0.000 0.302 204 G C -1.571 173.217 174.900 -0.187 0.000 1.329 204 G CA -0.903 44.105 45.100 -0.153 0.000 0.935 204 G HN 0.278 nan 8.290 nan 0.000 0.590 205 M N 0.431 119.882 119.600 -0.248 0.000 2.180 205 M HA 0.487 4.967 4.480 -0.000 0.000 0.358 205 M C -1.062 175.059 176.300 -0.298 0.000 1.233 205 M CA -0.251 54.964 55.300 -0.142 0.000 1.114 205 M CB 0.462 33.005 32.600 -0.095 0.000 1.594 205 M HN 0.483 nan 8.290 nan 0.000 0.467 206 Y N -0.090 120.261 120.300 0.085 0.000 2.446 206 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 206 Y C 0.625 176.535 175.900 0.016 0.000 0.984 206 Y CA -0.647 57.506 58.100 0.089 0.000 1.058 206 Y CB 1.830 40.433 38.460 0.238 0.000 1.220 206 Y HN 0.651 nan 8.280 nan 0.000 0.455 207 S N 2.186 117.946 115.700 0.100 0.000 2.565 207 S HA 0.076 4.546 4.470 -0.000 0.000 0.276 207 S C 0.920 175.500 174.600 -0.032 0.000 1.326 207 S CA -0.437 57.770 58.200 0.013 0.000 1.045 207 S CB 0.234 63.417 63.200 -0.028 0.000 0.918 207 S HN 0.638 nan 8.310 nan 0.000 0.505 208 F N 3.529 123.367 119.950 -0.186 0.000 2.202 208 F HA -0.045 4.481 4.527 -0.000 0.000 0.301 208 F C 1.940 177.522 175.800 -0.364 0.000 1.082 208 F CA 1.959 59.815 58.000 -0.239 0.000 1.313 208 F CB -0.475 38.386 39.000 -0.232 0.000 1.024 208 F HN 0.838 nan 8.300 nan 0.000 0.495 209 E N -0.256 119.708 120.200 -0.394 0.000 2.097 209 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 209 E C 2.144 178.403 176.600 -0.570 0.000 1.000 209 E CA 1.543 57.584 56.400 -0.598 0.000 0.804 209 E CB -0.386 29.221 29.700 -0.155 0.000 0.740 209 E HN 0.575 nan 8.360 nan 0.000 0.454 210 E N 0.623 120.614 120.200 -0.348 0.000 2.106 210 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 210 E C 2.145 178.398 176.600 -0.578 0.000 0.984 210 E CA 0.742 56.966 56.400 -0.292 0.000 0.806 210 E CB 0.211 29.842 29.700 -0.114 0.000 0.750 210 E HN 0.043 nan 8.360 nan 0.000 0.458 211 V N 2.152 121.527 119.914 -0.898 0.000 2.332 211 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 211 V C 2.373 178.035 176.094 -0.720 0.000 1.055 211 V CA 2.095 63.749 62.300 -1.076 0.000 1.038 211 V CB -0.551 30.802 31.823 -0.784 0.000 0.651 211 V HN 0.480 nan 8.190 nan 0.000 0.450 212 I N -4.683 115.348 120.570 -0.899 0.000 3.035 212 I HA 0.175 4.345 4.170 -0.000 0.000 0.271 212 I C 0.964 176.839 176.117 -0.403 0.000 1.190 212 I CA 0.476 61.321 61.300 -0.759 0.000 1.472 212 I CB -0.081 37.309 38.000 -1.016 0.000 1.116 212 I HN 0.074 nan 8.210 nan 0.000 0.443 213 F N 0.000 119.832 119.950 -0.197 0.000 2.286 213 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 213 F CA 0.000 57.937 58.000 -0.105 0.000 1.383 213 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 213 F HN 0.000 nan 8.300 nan 0.000 0.574