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 3a7u_1_A DATA FIRST_RESID 5 DATA SEQUENCE GLILQSISND VYHNLAVEDW IHDHMNLEGK PVLFLWRNSP TVVIGRHQNP DATA SEQUENCE WQECNLNLMR EEGVKLARRR SGGGTVYHDM GNINLTFFTT KKKYDRMENL DATA SEQUENCE KLVVRALKAV HPHLDVQATK RFDLLLDGQF KISGTASKIG RNAAYHHCTL DATA SEQUENCE LCGTDGTFLS SLLKXXXXXX XXXXXXXXXX XXKNLMEKDP TLTCEVVINA DATA SEQUENCE VATEYATSHQ IDNHIHLINP TDETVFPGIN SKAIELQTWE WIYGKTPKFS DATA SEQUENCE VDTSFTVLHE QSHVEIKVFI DVKNGRIEVC NIEAPDHWLP LEICDQLNSS DATA SEQUENCE LIGSKFSPIE TTVLTSILHR TYPGDDELHS KWNILCEKIK GIM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.839 174.900 -0.101 0.000 0.946 5 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 6 L N 0.074 121.251 121.223 -0.077 0.000 2.611 6 L HA 0.716 5.058 4.340 0.002 0.000 0.260 6 L C -1.348 175.599 176.870 0.128 0.000 0.924 6 L CA -0.388 54.446 54.840 -0.011 0.000 0.901 6 L CB 1.945 43.964 42.059 -0.066 0.000 1.369 6 L HN 0.593 nan 8.230 nan 0.000 0.415 7 I N 5.644 126.305 120.570 0.150 0.000 2.478 7 I HA 0.536 4.707 4.170 0.002 0.000 0.287 7 I C -1.028 175.197 176.117 0.181 0.000 1.042 7 I CA -0.553 60.877 61.300 0.218 0.000 1.067 7 I CB 1.631 39.776 38.000 0.242 0.000 1.233 7 I HN 0.345 nan 8.210 nan 0.000 0.431 8 L N 5.403 126.741 121.223 0.191 0.000 2.362 8 L HA 0.676 5.017 4.340 0.002 0.000 0.271 8 L C -0.687 176.387 176.870 0.340 0.000 1.002 8 L CA -0.661 54.299 54.840 0.199 0.000 0.818 8 L CB 2.062 44.167 42.059 0.077 0.000 1.298 8 L HN 0.602 nan 8.230 nan 0.000 0.420 9 Q N 0.879 120.836 119.800 0.263 0.000 2.416 9 Q HA 0.618 4.959 4.340 0.002 0.000 0.279 9 Q C -1.279 174.903 176.000 0.304 0.000 1.101 9 Q CA -0.534 55.443 55.803 0.289 0.000 0.830 9 Q CB 2.661 31.483 28.738 0.140 0.000 1.402 9 Q HN 0.664 nan 8.270 nan 0.000 0.445 10 S N 1.833 117.719 115.700 0.310 0.000 2.561 10 S HA 0.313 4.784 4.470 0.002 0.000 0.303 10 S C 0.278 174.964 174.600 0.144 0.000 1.110 10 S CA -0.730 57.616 58.200 0.243 0.000 1.034 10 S CB 1.044 64.448 63.200 0.340 0.000 1.010 10 S HN 0.797 nan 8.310 nan 0.000 0.482 11 I N 4.236 124.859 120.570 0.089 0.000 2.546 11 I HA 0.059 4.230 4.170 0.002 0.000 0.255 11 I C 1.126 177.272 176.117 0.049 0.000 1.163 11 I CA 0.580 61.913 61.300 0.055 0.000 1.457 11 I CB -0.077 37.942 38.000 0.032 0.000 1.092 11 I HN 0.675 nan 8.210 nan 0.000 0.434 12 S N 1.167 116.897 115.700 0.050 0.000 2.593 12 S HA 0.071 4.542 4.470 0.002 0.000 0.269 12 S C 0.295 174.944 174.600 0.083 0.000 1.334 12 S CA -0.110 58.114 58.200 0.041 0.000 1.015 12 S CB 0.527 63.731 63.200 0.007 0.000 0.912 12 S HN 0.524 nan 8.310 nan 0.000 0.541 13 N N 1.543 120.289 118.700 0.076 0.000 2.451 13 N HA 0.214 4.956 4.740 0.002 0.000 0.271 13 N C -1.715 173.854 175.510 0.098 0.000 1.410 13 N CA -0.333 52.773 53.050 0.092 0.000 0.884 13 N CB 0.688 39.211 38.487 0.060 0.000 1.332 13 N HN 0.592 nan 8.380 nan 0.000 0.498 14 D N 0.649 121.124 120.400 0.126 0.000 2.456 14 D HA 0.082 4.723 4.640 0.002 0.000 0.219 14 D C 1.290 177.653 176.300 0.107 0.000 1.126 14 D CA -0.363 53.738 54.000 0.168 0.000 0.890 14 D CB 0.814 41.822 40.800 0.348 0.000 1.025 14 D HN -0.089 nan 8.370 nan 0.000 0.511 15 V N 5.520 125.400 119.914 -0.058 0.000 2.252 15 V HA -0.397 3.725 4.120 0.002 0.000 0.255 15 V C 1.239 177.218 176.094 -0.190 0.000 1.071 15 V CA 2.066 64.274 62.300 -0.152 0.000 1.050 15 V CB -0.751 30.836 31.823 -0.393 0.000 0.654 15 V HN 0.690 nan 8.190 nan 0.000 0.448 16 Y N 0.568 120.857 120.300 -0.018 0.000 2.151 16 Y HA -0.258 4.294 4.550 0.002 0.000 0.284 16 Y C 2.411 178.175 175.900 -0.227 0.000 1.166 16 Y CA 2.388 60.405 58.100 -0.139 0.000 1.163 16 Y CB -1.239 37.104 38.460 -0.196 0.000 0.974 16 Y HN 0.523 nan 8.280 nan 0.000 0.511 17 H N -0.700 118.398 119.070 0.047 0.000 2.299 17 H HA -0.103 4.454 4.556 0.002 0.000 0.302 17 H C 2.004 177.223 175.328 -0.181 0.000 1.078 17 H CA 1.472 57.478 56.048 -0.071 0.000 1.323 17 H CB -0.288 29.440 29.762 -0.056 0.000 1.381 17 H HN 0.225 nan 8.280 nan 0.000 0.498 18 N N 0.565 119.248 118.700 -0.028 0.000 2.258 18 N HA -0.161 4.581 4.740 0.002 0.000 0.187 18 N C 1.838 177.014 175.510 -0.557 0.000 1.012 18 N CA 0.879 53.785 53.050 -0.240 0.000 0.870 18 N CB -0.157 38.303 38.487 -0.045 0.000 0.977 18 N HN 0.328 nan 8.380 nan 0.000 0.434 19 L N 0.734 121.752 121.223 -0.342 0.000 2.049 19 L HA -0.038 4.303 4.340 0.002 0.000 0.203 19 L C 2.454 179.185 176.870 -0.233 0.000 1.074 19 L CA 0.878 55.543 54.840 -0.293 0.000 0.749 19 L CB -0.427 41.560 42.059 -0.121 0.000 0.907 19 L HN 0.068 nan 8.230 nan 0.000 0.439 20 A N -0.409 122.294 122.820 -0.194 0.000 1.927 20 A HA -0.232 4.090 4.320 0.002 0.000 0.220 20 A C 2.275 179.737 177.584 -0.205 0.000 1.185 20 A CA 2.188 54.124 52.037 -0.169 0.000 0.639 20 A CB -1.080 17.825 19.000 -0.158 0.000 0.820 20 A HN 0.243 nan 8.150 nan 0.000 0.451 21 V N 0.064 119.750 119.914 -0.379 0.000 2.250 21 V HA -0.358 3.763 4.120 0.002 0.000 0.250 21 V C 2.457 178.336 176.094 -0.358 0.000 1.060 21 V CA 2.457 64.413 62.300 -0.574 0.000 1.030 21 V CB -0.924 30.390 31.823 -0.848 0.000 0.643 21 V HN 0.637 nan 8.190 nan 0.000 0.445 22 E N 0.080 120.124 120.200 -0.259 0.000 2.068 22 E HA -0.312 4.039 4.350 0.002 0.000 0.207 22 E C 1.922 178.512 176.600 -0.018 0.000 1.032 22 E CA 2.127 58.493 56.400 -0.057 0.000 0.839 22 E CB -0.335 29.268 29.700 -0.161 0.000 0.758 22 E HN 0.726 nan 8.360 nan 0.000 0.457 23 D N -0.284 120.114 120.400 -0.003 0.000 2.077 23 D HA -0.181 4.460 4.640 0.002 0.000 0.193 23 D C 1.445 177.759 176.300 0.024 0.000 0.989 23 D CA 0.755 54.807 54.000 0.087 0.000 0.831 23 D CB -1.066 39.752 40.800 0.030 0.000 0.979 23 D HN 0.270 nan 8.370 nan 0.000 0.449 24 W N 1.518 122.688 121.300 -0.215 0.000 2.312 24 W HA -0.364 4.300 4.660 0.007 0.000 0.351 24 W C 2.392 178.765 176.519 -0.244 0.000 1.454 24 W CA 2.441 59.648 57.345 -0.229 0.000 1.340 24 W CB -0.777 28.610 29.460 -0.121 0.000 1.070 24 W HN -0.056 nan 8.180 nan 0.000 0.472 25 I N -1.689 118.976 120.570 0.158 0.000 2.185 25 I HA -0.454 3.718 4.170 0.002 0.000 0.246 25 I C 2.654 178.723 176.117 -0.079 0.000 1.088 25 I CA 2.099 63.352 61.300 -0.079 0.000 1.347 25 I CB -1.084 36.487 38.000 -0.715 0.000 1.041 25 I HN 0.288 nan 8.210 nan 0.000 0.415 26 H N 0.520 119.548 119.070 -0.069 0.000 2.428 26 H HA -0.135 4.424 4.556 0.004 0.000 0.296 26 H C 1.175 176.493 175.328 -0.017 0.000 1.062 26 H CA 1.235 57.369 56.048 0.144 0.000 1.350 26 H CB 0.273 30.276 29.762 0.401 0.000 1.403 26 H HN 0.317 nan 8.280 nan 0.000 0.533 27 D N -0.755 119.463 120.400 -0.303 0.000 2.349 27 D HA 0.008 4.650 4.640 0.002 0.000 0.215 27 D C 0.795 176.760 176.300 -0.558 0.000 1.016 27 D CA 0.494 54.188 54.000 -0.511 0.000 0.870 27 D CB 0.364 40.790 40.800 -0.625 0.000 0.917 27 D HN 0.516 nan 8.370 nan 0.000 0.524 28 H N -0.804 118.090 119.070 -0.293 0.000 5.278 28 H HA 0.226 4.782 4.556 0.001 0.000 0.119 28 H C 0.695 175.905 175.328 -0.197 0.000 1.321 28 H CA -0.464 55.367 56.048 -0.362 0.000 0.304 28 H CB -0.703 28.602 29.762 -0.762 0.000 1.670 28 H HN -0.105 nan 8.280 nan 0.000 0.192 29 M N 2.502 122.110 119.600 0.013 0.000 2.207 29 M HA -0.145 4.336 4.480 0.002 0.000 0.392 29 M C 0.258 176.573 176.300 0.024 0.000 1.286 29 M CA 0.111 55.422 55.300 0.018 0.000 0.828 29 M CB -1.197 31.435 32.600 0.052 0.000 1.903 29 M HN 0.372 nan 8.290 nan 0.000 0.499 30 N N 3.645 122.356 118.700 0.018 0.000 2.406 30 N HA 0.140 4.881 4.740 0.002 0.000 0.265 30 N C 0.433 175.978 175.510 0.058 0.000 1.203 30 N CA 0.027 53.097 53.050 0.033 0.000 0.945 30 N CB 0.224 38.722 38.487 0.019 0.000 1.165 30 N HN 0.592 nan 8.380 nan 0.000 0.485 31 L N 1.305 122.586 121.223 0.095 0.000 2.599 31 L HA 0.128 4.469 4.340 0.002 0.000 0.230 31 L C 0.658 177.596 176.870 0.114 0.000 1.141 31 L CA 0.019 54.936 54.840 0.129 0.000 0.877 31 L CB -0.518 41.666 42.059 0.208 0.000 1.009 31 L HN 0.511 nan 8.230 nan 0.000 0.447 32 E N 1.844 122.096 120.200 0.087 0.000 2.491 32 E HA 0.103 4.455 4.350 0.002 0.000 0.250 32 E C 1.313 177.954 176.600 0.068 0.000 1.061 32 E CA 0.614 57.059 56.400 0.076 0.000 0.942 32 E CB 0.065 29.798 29.700 0.055 0.000 0.957 32 E HN 0.302 nan 8.360 nan 0.000 0.480 33 G N 5.192 114.039 108.800 0.079 0.000 2.361 33 G HA2 -0.315 3.646 3.960 0.002 0.000 0.294 33 G HA3 -0.315 3.646 3.960 0.002 0.000 0.294 33 G C 0.225 175.160 174.900 0.058 0.000 1.004 33 G CA 0.783 45.927 45.100 0.072 0.000 0.870 33 G HN 0.462 nan 8.290 nan 0.000 0.510 34 K N -0.314 120.124 120.400 0.064 0.000 3.394 34 K HA 0.211 4.532 4.320 0.002 0.000 0.166 34 K C -2.708 173.930 176.600 0.063 0.000 1.063 34 K CA -1.242 55.071 56.287 0.042 0.000 0.764 34 K CB 1.870 34.391 32.500 0.035 0.000 0.870 34 K HN 0.166 nan 8.250 nan 0.000 0.556 35 P HA 0.086 nan 4.420 nan 0.000 0.270 35 P C -0.579 176.809 177.300 0.147 0.000 1.227 35 P CA -0.345 62.833 63.100 0.130 0.000 0.788 35 P CB 0.791 32.538 31.700 0.077 0.000 0.926 36 V N 1.514 121.589 119.914 0.269 0.000 2.655 36 V HA 0.266 4.387 4.120 0.002 0.000 0.301 36 V C -0.725 175.530 176.094 0.270 0.000 1.082 36 V CA -0.648 61.807 62.300 0.259 0.000 0.899 36 V CB 1.784 33.701 31.823 0.157 0.000 1.014 36 V HN 0.336 nan 8.190 nan 0.000 0.429 37 L N 5.518 126.831 121.223 0.151 0.000 2.295 37 L HA 0.788 5.130 4.340 0.002 0.000 0.285 37 L C -1.288 175.674 176.870 0.153 0.000 1.035 37 L CA -0.223 54.489 54.840 -0.212 0.000 0.806 37 L CB 1.209 42.699 42.059 -0.947 0.000 1.214 37 L HN 0.568 nan 8.230 nan 0.000 0.426 38 F N 6.437 126.430 119.950 0.072 0.000 2.499 38 F HA 0.715 5.244 4.527 0.003 0.000 0.333 38 F C -1.760 174.254 175.800 0.357 0.000 1.138 38 F CA -1.398 56.733 58.000 0.218 0.000 0.945 38 F CB 1.141 40.327 39.000 0.311 0.000 1.181 38 F HN 0.369 nan 8.300 nan 0.000 0.435 39 L N 6.642 127.942 121.223 0.128 0.000 2.334 39 L HA 0.691 5.033 4.340 0.002 0.000 0.273 39 L C -1.216 175.634 176.870 -0.032 0.000 1.013 39 L CA -0.630 54.166 54.840 -0.073 0.000 0.816 39 L CB 1.665 43.694 42.059 -0.051 0.000 1.278 39 L HN 0.625 nan 8.230 nan 0.000 0.431 40 W N 0.943 122.000 121.300 -0.405 0.000 4.199 40 W HA 0.454 5.116 4.660 0.003 0.000 0.288 40 W C -1.539 174.883 176.519 -0.162 0.000 1.244 40 W CA -0.858 56.309 57.345 -0.296 0.000 1.309 40 W CB 0.404 29.569 29.460 -0.492 0.000 1.199 40 W HN 0.493 nan 8.180 nan 0.000 0.485 41 R N 2.590 123.106 120.500 0.026 0.000 2.474 41 R HA 0.517 4.859 4.340 0.002 0.000 0.295 41 R C -0.239 176.105 176.300 0.073 0.000 0.980 41 R CA -0.724 55.354 56.100 -0.035 0.000 0.934 41 R CB 1.949 32.211 30.300 -0.064 0.000 1.101 41 R HN 0.509 nan 8.270 nan 0.000 0.469 42 N N -0.149 118.590 118.700 0.065 0.000 2.319 42 N HA 0.177 4.918 4.740 0.002 0.000 0.305 42 N C -0.467 175.070 175.510 0.045 0.000 1.103 42 N CA -0.747 52.363 53.050 0.100 0.000 0.815 42 N CB 1.753 40.330 38.487 0.151 0.000 1.288 42 N HN 0.564 nan 8.380 nan 0.000 0.493 43 S N 0.967 116.696 115.700 0.048 0.000 2.589 43 S HA 0.094 4.566 4.470 0.002 0.000 0.256 43 S C -2.462 172.175 174.600 0.061 0.000 1.383 43 S CA -0.776 57.450 58.200 0.043 0.000 0.983 43 S CB -0.222 63.011 63.200 0.056 0.000 0.908 43 S HN 0.289 nan 8.310 nan 0.000 0.572 44 P HA 0.282 nan 4.420 nan 0.000 0.262 44 P C -0.814 176.643 177.300 0.262 0.000 1.199 44 P CA 0.335 63.574 63.100 0.232 0.000 0.763 44 P CB 0.412 32.267 31.700 0.258 0.000 0.790 45 T N 2.324 117.087 114.554 0.348 0.000 3.435 45 T HA 0.216 4.568 4.350 0.002 0.000 0.344 45 T C -0.723 174.107 174.700 0.217 0.000 1.211 45 T CA -0.417 61.783 62.100 0.167 0.000 1.104 45 T CB 0.935 69.790 68.868 -0.021 0.000 1.196 45 T HN -0.112 nan 8.240 nan 0.000 0.471 46 V N 3.632 123.608 119.914 0.104 0.000 2.465 46 V HA 0.570 4.691 4.120 0.002 0.000 0.279 46 V C -0.110 175.951 176.094 -0.055 0.000 1.045 46 V CA -0.478 61.861 62.300 0.066 0.000 0.938 46 V CB 1.524 33.331 31.823 -0.027 0.000 0.986 46 V HN 0.716 nan 8.190 nan 0.000 0.467 47 V N 6.561 126.438 119.914 -0.063 0.000 2.487 47 V HA 0.549 4.670 4.120 0.002 0.000 0.298 47 V C -0.182 175.864 176.094 -0.081 0.000 1.028 47 V CA -0.537 61.688 62.300 -0.124 0.000 0.860 47 V CB 1.651 33.338 31.823 -0.227 0.000 0.991 47 V HN 0.802 nan 8.190 nan 0.000 0.427 48 I N 1.373 121.870 120.570 -0.123 0.000 2.562 48 I HA 0.928 5.100 4.170 0.002 0.000 0.301 48 I C 0.810 176.858 176.117 -0.114 0.000 1.003 48 I CA -0.576 60.646 61.300 -0.130 0.000 1.127 48 I CB 1.710 39.581 38.000 -0.216 0.000 1.304 48 I HN 0.642 nan 8.210 nan 0.000 0.446 49 G N 2.843 111.593 108.800 -0.083 0.000 2.732 49 G HA2 0.020 3.982 3.960 0.002 0.000 0.244 49 G HA3 0.020 3.982 3.960 0.002 0.000 0.244 49 G C 0.628 175.428 174.900 -0.167 0.000 1.226 49 G CA -0.213 44.844 45.100 -0.071 0.000 0.860 49 G HN 0.915 nan 8.290 nan 0.000 0.583 50 R N -0.531 119.839 120.500 -0.216 0.000 2.096 50 R HA -0.147 4.195 4.340 0.002 0.000 0.240 50 R C 1.424 177.382 176.300 -0.570 0.000 1.139 50 R CA 1.883 57.712 56.100 -0.451 0.000 0.952 50 R CB -0.431 29.508 30.300 -0.603 0.000 0.854 50 R HN 0.677 nan 8.270 nan 0.000 0.436 51 H N 0.060 119.065 119.070 -0.108 0.000 2.539 51 H HA 0.306 4.863 4.556 0.001 0.000 0.293 51 H C -0.258 175.004 175.328 -0.109 0.000 1.156 51 H CA -0.296 55.689 56.048 -0.105 0.000 1.012 51 H CB 0.110 29.838 29.762 -0.056 0.000 1.600 51 H HN 0.345 nan 8.280 nan 0.000 0.538 52 Q N 0.934 120.676 119.800 -0.098 0.000 2.240 52 Q HA 0.226 4.567 4.340 0.002 0.000 0.260 52 Q C 0.062 175.953 176.000 -0.181 0.000 1.018 52 Q CA -0.922 54.812 55.803 -0.116 0.000 0.898 52 Q CB 1.902 30.564 28.738 -0.127 0.000 1.301 52 Q HN 0.168 nan 8.270 nan 0.000 0.469 53 N N 1.164 119.748 118.700 -0.194 0.000 2.558 53 N HA 0.194 4.936 4.740 0.002 0.000 0.242 53 N C -2.257 173.071 175.510 -0.303 0.000 0.979 53 N CA -1.984 50.920 53.050 -0.243 0.000 0.931 53 N CB 1.361 39.670 38.487 -0.297 0.000 1.122 53 N HN 0.186 nan 8.380 nan 0.000 0.508 54 P HA -0.121 nan 4.420 nan 0.000 0.216 54 P C 1.252 178.250 177.300 -0.504 0.000 1.157 54 P CA 1.409 64.100 63.100 -0.682 0.000 0.880 54 P CB 0.007 30.952 31.700 -1.258 0.000 0.791 55 W N -0.339 120.799 121.300 -0.270 0.000 2.465 55 W HA -0.044 4.617 4.660 0.002 0.000 0.268 55 W C 2.068 178.462 176.519 -0.207 0.000 1.242 55 W CA 0.811 58.020 57.345 -0.228 0.000 1.248 55 W CB -1.020 28.225 29.460 -0.359 0.000 1.118 55 W HN 0.219 nan 8.180 nan 0.000 0.587 56 Q N 0.136 119.908 119.800 -0.047 0.000 2.137 56 Q HA -0.130 4.211 4.340 0.002 0.000 0.198 56 Q C 2.029 177.987 176.000 -0.071 0.000 0.960 56 Q CA 0.992 56.753 55.803 -0.070 0.000 0.847 56 Q CB 0.132 28.798 28.738 -0.120 0.000 0.915 56 Q HN 0.182 nan 8.270 nan 0.000 0.448 57 E N -0.380 119.754 120.200 -0.110 0.000 2.102 57 E HA -0.024 4.328 4.350 0.002 0.000 0.190 57 E C 1.117 177.663 176.600 -0.091 0.000 0.971 57 E CA 0.503 56.843 56.400 -0.100 0.000 0.821 57 E CB 0.151 29.778 29.700 -0.122 0.000 0.777 57 E HN 0.325 nan 8.360 nan 0.000 0.460 58 C N -0.055 119.180 119.300 -0.109 0.000 2.667 58 C HA 0.510 4.971 4.460 0.002 0.000 0.323 58 C C 0.460 175.409 174.990 -0.069 0.000 1.214 58 C CA -1.202 57.755 59.018 -0.102 0.000 1.721 58 C CB 0.407 28.070 27.740 -0.129 0.000 2.275 58 C HN 0.139 nan 8.230 nan 0.000 0.491 59 N N 1.001 119.661 118.700 -0.068 0.000 3.259 59 N HA 0.179 4.920 4.740 0.002 0.000 0.308 59 N C 0.782 176.280 175.510 -0.020 0.000 1.334 59 N CA -0.351 52.677 53.050 -0.037 0.000 1.202 59 N CB -0.033 38.419 38.487 -0.057 0.000 1.485 59 N HN 0.527 nan 8.380 nan 0.000 0.549 60 L N 1.044 122.264 121.223 -0.005 0.000 2.082 60 L HA -0.394 3.947 4.340 0.002 0.000 0.223 60 L C 2.069 178.967 176.870 0.046 0.000 1.086 60 L CA 1.861 56.714 54.840 0.021 0.000 0.793 60 L CB -1.113 40.979 42.059 0.054 0.000 0.896 60 L HN 0.551 nan 8.230 nan 0.000 0.441 61 N N -0.009 118.726 118.700 0.058 0.000 2.036 61 N HA -0.256 4.485 4.740 0.002 0.000 0.195 61 N C 1.711 177.236 175.510 0.024 0.000 1.037 61 N CA 1.686 54.767 53.050 0.052 0.000 0.855 61 N CB -0.969 37.549 38.487 0.052 0.000 1.033 61 N HN 0.328 nan 8.380 nan 0.000 0.423 62 L N 0.146 121.367 121.223 -0.003 0.000 1.989 62 L HA -0.020 4.322 4.340 0.002 0.000 0.211 62 L C 2.179 179.034 176.870 -0.025 0.000 1.071 62 L CA 1.636 56.457 54.840 -0.032 0.000 0.749 62 L CB -0.755 41.257 42.059 -0.078 0.000 0.890 62 L HN 0.305 nan 8.230 nan 0.000 0.431 63 M N -0.802 118.779 119.600 -0.030 0.000 2.106 63 M HA -0.260 4.222 4.480 0.002 0.000 0.259 63 M C 2.496 178.817 176.300 0.035 0.000 1.068 63 M CA 2.070 57.362 55.300 -0.013 0.000 1.100 63 M CB -0.626 31.959 32.600 -0.024 0.000 1.351 63 M HN 0.322 nan 8.290 nan 0.000 0.404 64 R N 1.185 121.711 120.500 0.044 0.000 2.080 64 R HA -0.172 4.169 4.340 0.002 0.000 0.236 64 R C 1.627 177.964 176.300 0.061 0.000 1.137 64 R CA 1.984 58.121 56.100 0.063 0.000 0.943 64 R CB -0.235 30.105 30.300 0.067 0.000 0.846 64 R HN 0.472 nan 8.270 nan 0.000 0.431 65 E N -0.329 119.902 120.200 0.051 0.000 2.510 65 E HA -0.173 4.178 4.350 0.002 0.000 0.202 65 E C 0.674 177.317 176.600 0.071 0.000 1.072 65 E CA 0.598 57.030 56.400 0.053 0.000 0.883 65 E CB 0.102 29.826 29.700 0.041 0.000 0.818 65 E HN 0.302 nan 8.360 nan 0.000 0.548 66 E N -0.760 119.489 120.200 0.082 0.000 2.660 66 E HA 0.148 4.499 4.350 0.002 0.000 0.216 66 E C 0.919 177.589 176.600 0.117 0.000 0.986 66 E CA 0.378 56.851 56.400 0.121 0.000 1.037 66 E CB 0.569 30.355 29.700 0.144 0.000 1.041 66 E HN 0.219 nan 8.360 nan 0.000 0.480 67 G N 0.220 109.076 108.800 0.094 0.000 2.216 67 G HA2 -0.323 3.639 3.960 0.002 0.000 0.269 67 G HA3 -0.323 3.639 3.960 0.002 0.000 0.269 67 G C 0.388 175.351 174.900 0.104 0.000 0.981 67 G CA 0.765 45.920 45.100 0.092 0.000 0.658 67 G HN 0.242 nan 8.290 nan 0.000 0.539 68 V N 1.491 121.469 119.914 0.107 0.000 2.470 68 V HA 0.255 4.377 4.120 0.002 0.000 0.276 68 V C 0.959 177.109 176.094 0.094 0.000 1.040 68 V CA 0.053 62.417 62.300 0.107 0.000 1.008 68 V CB 1.081 32.949 31.823 0.074 0.000 0.990 68 V HN 0.360 nan 8.190 nan 0.000 0.477 69 K N 4.246 124.710 120.400 0.107 0.000 2.126 69 K HA 0.562 4.884 4.320 0.002 0.000 0.257 69 K C -0.584 176.055 176.600 0.065 0.000 1.007 69 K CA -0.630 55.728 56.287 0.119 0.000 0.928 69 K CB 1.324 33.911 32.500 0.145 0.000 1.013 69 K HN 0.429 nan 8.250 nan 0.000 0.473 70 L N 0.663 121.933 121.223 0.079 0.000 2.334 70 L HA 0.710 5.052 4.340 0.002 0.000 0.273 70 L C -1.413 175.470 176.870 0.021 0.000 1.013 70 L CA -0.115 54.709 54.840 -0.026 0.000 0.816 70 L CB 1.865 43.845 42.059 -0.132 0.000 1.278 70 L HN 0.816 nan 8.230 nan 0.000 0.431 71 A N 3.962 126.738 122.820 -0.073 0.000 2.604 71 A HA 0.754 5.075 4.320 0.002 0.000 0.295 71 A C -1.548 175.996 177.584 -0.066 0.000 1.067 71 A CA -0.759 51.290 52.037 0.020 0.000 0.683 71 A CB 1.528 20.487 19.000 -0.068 0.000 1.281 71 A HN 0.713 nan 8.150 nan 0.000 0.407 72 R N 0.973 121.492 120.500 0.033 0.000 2.480 72 R HA 0.590 4.931 4.340 0.002 0.000 0.306 72 R C -0.611 175.821 176.300 0.220 0.000 0.958 72 R CA -0.551 55.510 56.100 -0.065 0.000 0.861 72 R CB 1.230 31.268 30.300 -0.436 0.000 1.171 72 R HN 0.937 nan 8.270 nan 0.000 0.445 73 R N 2.593 123.167 120.500 0.122 0.000 2.668 73 R HA 0.404 4.746 4.340 0.002 0.000 0.279 73 R C 0.316 176.765 176.300 0.247 0.000 0.976 73 R CA -0.896 55.328 56.100 0.206 0.000 0.978 73 R CB 1.421 31.775 30.300 0.089 0.000 1.133 73 R HN 0.564 nan 8.270 nan 0.000 0.484 74 R N 0.435 121.117 120.500 0.303 0.000 2.237 74 R HA -0.040 4.301 4.340 0.002 0.000 0.219 74 R C 0.374 176.760 176.300 0.144 0.000 1.080 74 R CA 1.117 57.389 56.100 0.286 0.000 0.995 74 R CB 0.055 30.503 30.300 0.247 0.000 0.875 74 R HN 0.803 nan 8.270 nan 0.000 0.462 75 S N -0.740 115.038 115.700 0.130 0.000 2.610 75 S HA 0.443 4.915 4.470 0.002 0.000 0.273 75 S C 0.774 175.382 174.600 0.013 0.000 1.274 75 S CA -0.705 57.517 58.200 0.036 0.000 1.023 75 S CB 1.809 65.058 63.200 0.081 0.000 0.962 75 S HN 0.193 nan 8.310 nan 0.000 0.523 76 G N 0.588 109.392 108.800 0.006 0.000 2.479 76 G HA2 0.563 4.524 3.960 0.002 0.000 0.275 76 G HA3 0.563 4.524 3.960 0.002 0.000 0.275 76 G C 0.623 175.557 174.900 0.055 0.000 1.421 76 G CA -0.254 44.867 45.100 0.034 0.000 1.059 76 G HN 1.986 nan 8.290 nan 0.000 0.535 77 G N -2.790 106.050 108.800 0.067 0.000 2.483 77 G HA2 0.472 4.434 3.960 0.002 0.000 0.521 77 G HA3 0.472 4.434 3.960 0.002 0.000 0.521 77 G C 0.181 175.110 174.900 0.048 0.000 1.278 77 G CA 0.001 45.144 45.100 0.072 0.000 0.965 77 G HN 1.709 nan 8.290 nan 0.000 0.504 78 G N -1.738 107.092 108.800 0.049 0.000 2.828 78 G HA2 0.755 4.716 3.960 0.002 0.000 0.244 78 G HA3 0.755 4.716 3.960 0.002 0.000 0.244 78 G C -0.221 174.694 174.900 0.025 0.000 1.365 78 G CA 0.556 45.671 45.100 0.026 0.000 1.041 78 G HN 1.249 nan 8.290 nan 0.000 0.560 79 T N 0.422 114.983 114.554 0.012 0.000 2.767 79 T HA 0.527 4.879 4.350 0.002 0.000 0.284 79 T C 0.028 174.762 174.700 0.056 0.000 0.973 79 T CA -0.275 61.834 62.100 0.014 0.000 0.996 79 T CB 1.134 69.987 68.868 -0.024 0.000 0.927 79 T HN 0.733 nan 8.240 nan 0.000 0.456 80 V N 1.099 121.076 119.914 0.105 0.000 2.914 80 V HA 0.654 4.775 4.120 0.002 0.000 0.314 80 V C -1.214 175.043 176.094 0.272 0.000 1.084 80 V CA -1.398 60.997 62.300 0.157 0.000 0.963 80 V CB 1.632 33.539 31.823 0.140 0.000 1.025 80 V HN 0.714 nan 8.190 nan 0.000 0.432 81 Y N 2.563 122.926 120.300 0.105 0.000 2.326 81 Y HA 0.545 5.097 4.550 0.002 0.000 0.337 81 Y C 0.104 176.099 175.900 0.158 0.000 1.023 81 Y CA -0.923 57.249 58.100 0.120 0.000 1.143 81 Y CB 0.404 38.905 38.460 0.068 0.000 1.183 81 Y HN 0.819 nan 8.280 nan 0.000 0.485 82 H N 5.019 123.972 119.070 -0.195 0.000 2.496 82 H HA 0.400 4.958 4.556 0.002 0.000 0.342 82 H C -0.711 174.239 175.328 -0.630 0.000 1.170 82 H CA -0.335 55.490 56.048 -0.372 0.000 1.274 82 H CB 1.898 31.569 29.762 -0.151 0.000 1.538 82 H HN 0.805 nan 8.280 nan 0.000 0.542 83 D N 0.762 120.940 120.400 -0.370 0.000 2.851 83 D HA -0.029 4.613 4.640 0.002 0.000 0.339 83 D C 0.535 176.729 176.300 -0.176 0.000 1.347 83 D CA -0.607 53.240 54.000 -0.255 0.000 0.888 83 D CB 0.345 40.941 40.800 -0.339 0.000 1.431 83 D HN 0.195 nan 8.370 nan 0.000 0.509 84 M N 0.135 119.661 119.600 -0.123 0.000 2.446 84 M HA 0.165 4.646 4.480 0.002 0.000 0.263 84 M C 1.657 177.883 176.300 -0.122 0.000 1.066 84 M CA 1.459 56.701 55.300 -0.097 0.000 1.087 84 M CB -1.277 31.283 32.600 -0.066 0.000 1.406 84 M HN 0.676 nan 8.290 nan 0.000 0.459 85 G N -0.365 108.341 108.800 -0.156 0.000 3.189 85 G HA2 -0.027 3.935 3.960 0.002 0.000 0.225 85 G HA3 -0.027 3.935 3.960 0.002 0.000 0.225 85 G C 0.375 175.155 174.900 -0.200 0.000 1.159 85 G CA -0.198 44.808 45.100 -0.155 0.000 0.763 85 G HN 0.317 nan 8.290 nan 0.000 0.549 86 N N 0.858 119.407 118.700 -0.252 0.000 2.417 86 N HA 0.346 5.087 4.740 0.002 0.000 0.274 86 N C -0.938 174.360 175.510 -0.354 0.000 0.987 86 N CA -0.414 52.434 53.050 -0.337 0.000 0.912 86 N CB 1.280 39.481 38.487 -0.477 0.000 1.177 86 N HN -0.081 nan 8.380 nan 0.000 0.490 87 I N 3.052 123.419 120.570 -0.339 0.000 2.304 87 I HA 0.172 4.344 4.170 0.002 0.000 0.291 87 I C -0.342 175.492 176.117 -0.471 0.000 1.018 87 I CA -0.739 60.355 61.300 -0.344 0.000 1.260 87 I CB 0.639 38.494 38.000 -0.242 0.000 1.390 87 I HN 0.284 nan 8.210 nan 0.000 0.475 88 N N 8.317 126.619 118.700 -0.664 0.000 2.438 88 N HA 0.580 5.322 4.740 0.002 0.000 0.282 88 N C -0.968 174.074 175.510 -0.780 0.000 1.037 88 N CA -0.325 52.182 53.050 -0.906 0.000 0.942 88 N CB 1.538 39.014 38.487 -1.685 0.000 1.136 88 N HN 0.406 nan 8.380 nan 0.000 0.481 89 L N 0.951 121.888 121.223 -0.477 0.000 2.376 89 L HA 0.522 4.864 4.340 0.002 0.000 0.275 89 L C -0.358 176.505 176.870 -0.013 0.000 0.987 89 L CA -0.740 53.968 54.840 -0.220 0.000 0.828 89 L CB 1.894 43.899 42.059 -0.091 0.000 1.249 89 L HN 0.277 nan 8.230 nan 0.000 0.409 90 T N 2.412 117.045 114.554 0.131 0.000 2.786 90 T HA 0.517 4.869 4.350 0.002 0.000 0.283 90 T C -0.452 174.250 174.700 0.002 0.000 0.992 90 T CA -0.201 61.990 62.100 0.152 0.000 0.954 90 T CB 0.625 69.573 68.868 0.134 0.000 0.934 90 T HN 0.179 nan 8.240 nan 0.000 0.440 91 F N 3.420 123.267 119.950 -0.171 0.000 2.334 91 F HA 0.419 4.947 4.527 0.002 0.000 0.365 91 F C 0.021 175.827 175.800 0.010 0.000 1.124 91 F CA -1.047 56.920 58.000 -0.055 0.000 1.166 91 F CB 0.034 39.009 39.000 -0.042 0.000 1.355 91 F HN 0.495 nan 8.300 nan 0.000 0.532 92 F N 1.778 121.902 119.950 0.290 0.000 2.410 92 F HA 0.505 5.033 4.527 0.001 0.000 0.348 92 F C 0.691 176.663 175.800 0.287 0.000 1.106 92 F CA -0.305 57.882 58.000 0.311 0.000 1.163 92 F CB 1.225 40.362 39.000 0.230 0.000 1.129 92 F HN 0.396 nan 8.300 nan 0.000 0.516 93 T N -2.114 112.718 114.554 0.463 0.000 2.711 93 T HA 0.442 4.794 4.350 0.002 0.000 0.302 93 T C -0.394 174.493 174.700 0.312 0.000 1.373 93 T CA -1.114 61.197 62.100 0.352 0.000 1.000 93 T CB 0.945 70.008 68.868 0.326 0.000 1.483 93 T HN 0.580 nan 8.240 nan 0.000 0.499 94 T N -0.587 114.111 114.554 0.239 0.000 2.926 94 T HA 0.256 4.607 4.350 0.002 0.000 0.307 94 T C 1.217 176.034 174.700 0.194 0.000 1.059 94 T CA -0.425 61.790 62.100 0.192 0.000 1.122 94 T CB 0.913 69.868 68.868 0.145 0.000 0.972 94 T HN 0.939 nan 8.240 nan 0.000 0.545 95 K N 0.949 121.438 120.400 0.148 0.000 2.103 95 K HA -0.179 4.142 4.320 0.002 0.000 0.207 95 K C 2.165 178.830 176.600 0.109 0.000 1.048 95 K CA 1.022 57.367 56.287 0.097 0.000 0.930 95 K CB -0.131 32.394 32.500 0.042 0.000 0.716 95 K HN 0.479 nan 8.250 nan 0.000 0.444 96 K N 1.585 122.047 120.400 0.103 0.000 2.044 96 K HA -0.122 4.199 4.320 0.002 0.000 0.210 96 K C 0.170 176.844 176.600 0.123 0.000 1.049 96 K CA 1.570 57.914 56.287 0.095 0.000 0.927 96 K CB 0.001 32.550 32.500 0.081 0.000 0.713 96 K HN 0.114 nan 8.250 nan 0.000 0.443 97 K N 0.297 120.789 120.400 0.153 0.000 2.459 97 K HA 0.079 4.400 4.320 0.002 0.000 0.218 97 K C -1.194 175.538 176.600 0.220 0.000 1.067 97 K CA -0.425 55.960 56.287 0.164 0.000 1.045 97 K CB 0.538 33.130 32.500 0.153 0.000 1.623 97 K HN -0.001 nan 8.250 nan 0.000 0.509 98 Y N 1.492 121.826 120.300 0.056 0.000 2.328 98 Y HA 0.343 4.895 4.550 0.004 0.000 0.336 98 Y C -1.031 174.850 175.900 -0.032 0.000 0.960 98 Y CA -0.829 57.288 58.100 0.029 0.000 1.134 98 Y CB 1.323 39.787 38.460 0.007 0.000 1.166 98 Y HN 0.273 nan 8.280 nan 0.000 0.464 99 D N 6.148 126.249 120.400 -0.498 0.000 2.586 99 D HA 0.219 4.861 4.640 0.002 0.000 0.254 99 D C 0.635 176.557 176.300 -0.630 0.000 1.248 99 D CA -0.193 53.529 54.000 -0.465 0.000 0.843 99 D CB 0.453 41.147 40.800 -0.178 0.000 1.332 99 D HN 0.865 nan 8.370 nan 0.000 0.523 100 R N 0.598 120.463 120.500 -1.058 0.000 2.159 100 R HA -0.273 4.068 4.340 0.002 0.000 0.252 100 R C 1.767 177.651 176.300 -0.693 0.000 1.144 100 R CA 1.921 57.293 56.100 -1.213 0.000 0.961 100 R CB -0.149 29.197 30.300 -1.590 0.000 0.877 100 R HN 0.337 nan 8.270 nan 0.000 0.444 101 M N 0.930 120.212 119.600 -0.530 0.000 2.065 101 M HA -0.191 4.290 4.480 0.002 0.000 0.259 101 M C 1.984 178.176 176.300 -0.181 0.000 1.071 101 M CA 1.813 56.968 55.300 -0.241 0.000 1.109 101 M CB -0.549 31.994 32.600 -0.095 0.000 1.313 101 M HN 0.110 nan 8.290 nan 0.000 0.408 102 E N -0.454 119.644 120.200 -0.169 0.000 2.164 102 E HA -0.314 4.038 4.350 0.002 0.000 0.206 102 E C 1.497 178.026 176.600 -0.118 0.000 1.032 102 E CA 1.974 58.315 56.400 -0.098 0.000 0.832 102 E CB -0.132 29.532 29.700 -0.061 0.000 0.742 102 E HN 0.606 nan 8.360 nan 0.000 0.460 103 N N 0.380 118.919 118.700 -0.269 0.000 2.106 103 N HA -0.135 4.606 4.740 0.002 0.000 0.188 103 N C 2.055 177.369 175.510 -0.326 0.000 1.029 103 N CA 0.960 53.702 53.050 -0.513 0.000 0.848 103 N CB -0.527 37.308 38.487 -1.087 0.000 1.007 103 N HN 0.229 nan 8.380 nan 0.000 0.423 104 L N 0.912 122.002 121.223 -0.222 0.000 2.042 104 L HA -0.152 4.190 4.340 0.002 0.000 0.210 104 L C 2.252 179.090 176.870 -0.053 0.000 1.076 104 L CA 1.306 56.081 54.840 -0.109 0.000 0.749 104 L CB -0.312 41.722 42.059 -0.040 0.000 0.893 104 L HN 0.139 nan 8.230 nan 0.000 0.432 105 K N 0.068 120.443 120.400 -0.043 0.000 2.032 105 K HA -0.221 4.100 4.320 0.002 0.000 0.209 105 K C 2.061 178.666 176.600 0.009 0.000 1.048 105 K CA 1.353 57.634 56.287 -0.010 0.000 0.927 105 K CB -0.360 32.135 32.500 -0.008 0.000 0.712 105 K HN 0.129 nan 8.250 nan 0.000 0.441 106 L N 0.765 122.001 121.223 0.020 0.000 2.051 106 L HA -0.281 4.060 4.340 0.002 0.000 0.214 106 L C 1.996 178.914 176.870 0.080 0.000 1.076 106 L CA 1.376 56.265 54.840 0.082 0.000 0.758 106 L CB -0.173 41.989 42.059 0.172 0.000 0.890 106 L HN 0.032 nan 8.230 nan 0.000 0.433 107 V N -1.238 118.706 119.914 0.051 0.000 2.515 107 V HA -0.220 3.902 4.120 0.002 0.000 0.250 107 V C 2.321 178.427 176.094 0.021 0.000 1.058 107 V CA 1.405 63.729 62.300 0.041 0.000 1.064 107 V CB -0.065 31.761 31.823 0.005 0.000 0.675 107 V HN 0.334 nan 8.190 nan 0.000 0.461 108 V N 0.038 119.960 119.914 0.013 0.000 2.358 108 V HA -0.226 3.896 4.120 0.002 0.000 0.246 108 V C 2.558 178.662 176.094 0.016 0.000 1.047 108 V CA 1.834 64.140 62.300 0.010 0.000 1.035 108 V CB -0.855 30.973 31.823 0.009 0.000 0.658 108 V HN 0.466 nan 8.190 nan 0.000 0.452 109 R N 0.645 121.159 120.500 0.023 0.000 2.088 109 R HA -0.170 4.171 4.340 0.002 0.000 0.232 109 R C 2.577 178.893 176.300 0.026 0.000 1.136 109 R CA 1.649 57.763 56.100 0.023 0.000 0.926 109 R CB -0.988 29.331 30.300 0.031 0.000 0.837 109 R HN 0.496 nan 8.270 nan 0.000 0.429 110 A N 1.604 124.448 122.820 0.040 0.000 1.909 110 A HA -0.246 4.075 4.320 0.002 0.000 0.221 110 A C 2.295 179.894 177.584 0.025 0.000 1.223 110 A CA 1.814 53.874 52.037 0.039 0.000 0.658 110 A CB -0.899 18.131 19.000 0.050 0.000 0.831 110 A HN 0.236 nan 8.150 nan 0.000 0.462 111 L N -1.083 120.152 121.223 0.020 0.000 1.994 111 L HA -0.217 4.125 4.340 0.002 0.000 0.208 111 L C 2.644 179.533 176.870 0.032 0.000 1.071 111 L CA 2.100 56.950 54.840 0.018 0.000 0.745 111 L CB -0.371 41.691 42.059 0.005 0.000 0.892 111 L HN 0.353 nan 8.230 nan 0.000 0.431 112 K N -0.157 120.256 120.400 0.022 0.000 2.211 112 K HA -0.056 4.265 4.320 0.002 0.000 0.203 112 K C 1.930 178.532 176.600 0.003 0.000 1.050 112 K CA 1.008 57.306 56.287 0.018 0.000 0.945 112 K CB -0.237 32.256 32.500 -0.010 0.000 0.732 112 K HN 0.271 nan 8.250 nan 0.000 0.451 113 A N 0.803 123.624 122.820 0.002 0.000 2.259 113 A HA -0.049 4.273 4.320 0.002 0.000 0.212 113 A C 1.685 179.270 177.584 0.002 0.000 1.178 113 A CA 1.006 53.040 52.037 -0.004 0.000 0.734 113 A CB -0.087 18.917 19.000 0.006 0.000 0.774 113 A HN 0.102 nan 8.150 nan 0.000 0.481 114 V N -2.666 117.260 119.914 0.020 0.000 3.408 114 V HA 0.142 4.263 4.120 0.002 0.000 0.263 114 V C 0.259 176.380 176.094 0.045 0.000 1.503 114 V CA 0.467 62.780 62.300 0.022 0.000 1.046 114 V CB -0.034 31.807 31.823 0.029 0.000 0.851 114 V HN 0.687 nan 8.190 nan 0.000 0.435 115 H N 1.360 120.419 119.070 -0.019 0.000 2.716 115 H HA 0.400 4.958 4.556 0.002 0.000 0.260 115 H C -2.857 172.459 175.328 -0.019 0.000 1.280 115 H CA -1.926 54.115 56.048 -0.012 0.000 1.506 115 H CB 1.593 31.353 29.762 -0.003 0.000 1.514 115 H HN 0.143 nan 8.280 nan 0.000 0.502 116 P HA -0.133 nan 4.420 nan 0.000 0.263 116 P C -0.560 176.810 177.300 0.117 0.000 1.168 116 P CA 0.771 63.861 63.100 -0.017 0.000 0.759 116 P CB 0.208 31.878 31.700 -0.050 0.000 0.782 117 H N -0.672 118.454 119.070 0.093 0.000 2.514 117 H HA -0.197 4.360 4.556 0.002 0.000 0.318 117 H C -0.096 175.290 175.328 0.096 0.000 0.994 117 H CA 0.217 56.311 56.048 0.077 0.000 1.056 117 H CB -1.110 28.686 29.762 0.058 0.000 1.621 117 H HN 0.257 nan 8.280 nan 0.000 0.360 118 L N 1.978 123.285 121.223 0.141 0.000 2.317 118 L HA 0.321 4.663 4.340 0.002 0.000 0.281 118 L C 0.522 177.393 176.870 0.001 0.000 1.024 118 L CA -0.537 54.299 54.840 -0.007 0.000 0.810 118 L CB 1.545 43.532 42.059 -0.119 0.000 1.240 118 L HN 0.204 nan 8.230 nan 0.000 0.427 119 D N 3.636 124.021 120.400 -0.025 0.000 2.600 119 D HA 0.267 4.909 4.640 0.002 0.000 0.226 119 D C -1.082 175.213 176.300 -0.009 0.000 1.119 119 D CA 0.275 54.272 54.000 -0.004 0.000 1.051 119 D CB -0.277 40.520 40.800 -0.005 0.000 1.106 119 D HN 0.266 nan 8.370 nan 0.000 0.491 120 V N 3.517 123.429 119.914 -0.003 0.000 2.735 120 V HA 0.572 4.693 4.120 0.002 0.000 0.310 120 V C -0.185 175.910 176.094 0.002 0.000 1.061 120 V CA -0.816 61.482 62.300 -0.004 0.000 0.913 120 V CB 1.925 33.741 31.823 -0.012 0.000 1.005 120 V HN 0.476 nan 8.190 nan 0.000 0.428 121 Q N 3.437 123.236 119.800 -0.002 0.000 2.633 121 Q HA 0.704 5.045 4.340 0.002 0.000 0.289 121 Q C -0.819 175.180 176.000 -0.000 0.000 0.940 121 Q CA -0.457 55.346 55.803 0.001 0.000 0.785 121 Q CB 1.975 30.714 28.738 0.001 0.000 1.467 121 Q HN 0.972 nan 8.270 nan 0.000 0.401 122 A N 0.944 123.768 122.820 0.007 0.000 2.409 122 A HA 0.578 4.899 4.320 0.002 0.000 0.246 122 A C 0.419 178.000 177.584 -0.007 0.000 1.099 122 A CA 0.921 52.969 52.037 0.019 0.000 0.789 122 A CB -0.100 18.925 19.000 0.043 0.000 1.053 122 A HN 0.999 nan 8.150 nan 0.000 0.503 123 T N -2.193 112.347 114.554 -0.023 0.000 2.645 123 T HA 0.479 4.830 4.350 0.002 0.000 0.273 123 T C 0.830 175.424 174.700 -0.178 0.000 0.960 123 T CA -0.320 61.732 62.100 -0.080 0.000 1.051 123 T CB 0.996 69.818 68.868 -0.077 0.000 1.366 123 T HN 0.486 nan 8.240 nan 0.000 0.536 124 K N 0.229 120.498 120.400 -0.218 0.000 2.001 124 K HA 0.014 4.335 4.320 0.002 0.000 0.208 124 K C 1.948 178.193 176.600 -0.591 0.000 1.048 124 K CA 0.873 56.952 56.287 -0.347 0.000 0.932 124 K CB -0.047 32.317 32.500 -0.227 0.000 0.715 124 K HN 0.483 nan 8.250 nan 0.000 0.437 125 R N 0.963 121.247 120.500 -0.361 0.000 2.823 125 R HA -0.016 4.325 4.340 0.002 0.000 0.250 125 R C -0.594 175.617 176.300 -0.149 0.000 1.332 125 R CA 0.058 55.983 56.100 -0.291 0.000 1.259 125 R CB -1.405 28.821 30.300 -0.124 0.000 1.225 125 R HN 0.116 nan 8.270 nan 0.000 0.545 126 F N 1.423 121.350 119.950 -0.039 0.000 3.097 126 F HA -0.305 4.223 4.527 0.003 0.000 0.278 126 F C -0.222 175.558 175.800 -0.033 0.000 0.917 126 F CA 1.240 59.214 58.000 -0.045 0.000 0.962 126 F CB -2.062 36.904 39.000 -0.057 0.000 0.964 126 F HN 0.418 nan 8.300 nan 0.000 0.668 127 D N -0.335 120.114 120.400 0.082 0.000 2.592 127 D HA 0.755 5.396 4.640 0.002 0.000 0.259 127 D C -0.236 176.074 176.300 0.017 0.000 1.144 127 D CA -0.798 53.227 54.000 0.041 0.000 1.080 127 D CB 0.990 41.800 40.800 0.017 0.000 1.225 127 D HN 0.118 nan 8.370 nan 0.000 0.619 128 L N 0.136 121.360 121.223 0.001 0.000 2.342 128 L HA 0.347 4.688 4.340 0.002 0.000 0.276 128 L C -0.438 176.431 176.870 -0.002 0.000 0.997 128 L CA -0.790 54.048 54.840 -0.004 0.000 0.838 128 L CB 1.385 43.436 42.059 -0.012 0.000 1.224 128 L HN 0.190 nan 8.230 nan 0.000 0.416 129 L N 4.365 125.584 121.223 -0.006 0.000 2.369 129 L HA 0.223 4.565 4.340 0.002 0.000 0.279 129 L C -0.210 176.665 176.870 0.008 0.000 1.108 129 L CA -0.447 54.390 54.840 -0.005 0.000 0.852 129 L CB 1.326 43.369 42.059 -0.028 0.000 1.169 129 L HN 0.446 nan 8.230 nan 0.000 0.452 130 L N 5.090 126.340 121.223 0.046 0.000 2.260 130 L HA 0.267 4.609 4.340 0.002 0.000 0.289 130 L C 0.031 176.945 176.870 0.074 0.000 1.057 130 L CA 0.270 55.154 54.840 0.074 0.000 0.811 130 L CB 0.251 42.387 42.059 0.128 0.000 1.184 130 L HN 0.599 nan 8.230 nan 0.000 0.429 131 D N 3.860 124.274 120.400 0.022 0.000 2.870 131 D HA -0.208 4.433 4.640 0.002 0.000 0.228 131 D C 1.164 177.412 176.300 -0.086 0.000 1.147 131 D CA 1.263 55.255 54.000 -0.014 0.000 0.757 131 D CB -1.382 39.439 40.800 0.035 0.000 1.091 131 D HN 1.182 nan 8.370 nan 0.000 0.429 132 G N -0.580 108.176 108.800 -0.074 0.000 2.284 132 G HA2 -0.462 3.500 3.960 0.002 0.000 0.268 132 G HA3 -0.462 3.500 3.960 0.002 0.000 0.268 132 G C 0.901 175.710 174.900 -0.152 0.000 0.980 132 G CA 1.540 46.583 45.100 -0.095 0.000 0.631 132 G HN 0.533 nan 8.290 nan 0.000 0.548 133 Q N -0.904 118.740 119.800 -0.258 0.000 2.263 133 Q HA 0.463 4.804 4.340 0.002 0.000 0.218 133 Q C 0.552 176.360 176.000 -0.319 0.000 0.992 133 Q CA -0.176 55.371 55.803 -0.427 0.000 0.844 133 Q CB 0.032 28.230 28.738 -0.899 0.000 1.126 133 Q HN 0.416 nan 8.270 nan 0.000 0.547 134 F N 2.738 122.671 119.950 -0.027 0.000 2.623 134 F HA 0.018 4.547 4.527 0.002 0.000 0.383 134 F C 0.695 176.475 175.800 -0.032 0.000 1.077 134 F CA 0.176 58.159 58.000 -0.028 0.000 1.268 134 F CB -0.073 38.909 39.000 -0.030 0.000 1.053 134 F HN 0.026 nan 8.300 nan 0.000 0.571 135 K N 4.663 125.141 120.400 0.129 0.000 2.144 135 K HA 0.504 4.826 4.320 0.002 0.000 0.270 135 K C 0.317 176.948 176.600 0.052 0.000 1.005 135 K CA -0.492 55.831 56.287 0.060 0.000 0.932 135 K CB 0.698 33.216 32.500 0.030 0.000 1.021 135 K HN 0.872 nan 8.250 nan 0.000 0.462 136 I N -0.583 119.994 120.570 0.013 0.000 4.219 136 I HA 0.256 4.427 4.170 0.002 0.000 0.329 136 I C -0.626 175.455 176.117 -0.060 0.000 1.427 136 I CA -0.555 60.731 61.300 -0.024 0.000 1.151 136 I CB 1.021 39.004 38.000 -0.028 0.000 1.369 136 I HN 0.358 nan 8.210 nan 0.000 0.521 137 S N 0.392 116.060 115.700 -0.052 0.000 2.543 137 S HA 0.788 5.259 4.470 0.002 0.000 0.273 137 S C -0.543 174.023 174.600 -0.058 0.000 1.152 137 S CA -0.016 58.136 58.200 -0.080 0.000 0.910 137 S CB 1.609 64.763 63.200 -0.076 0.000 1.105 137 S HN 0.467 nan 8.310 nan 0.000 0.465 138 G N 1.979 110.728 108.800 -0.084 0.000 2.473 138 G HA2 0.688 4.649 3.960 0.002 0.000 0.321 138 G HA3 0.688 4.649 3.960 0.002 0.000 0.321 138 G C -0.734 174.137 174.900 -0.049 0.000 1.200 138 G CA -0.566 44.511 45.100 -0.039 0.000 0.963 138 G HN 0.764 nan 8.290 nan 0.000 0.483 139 T N -0.500 114.075 114.554 0.035 0.000 2.950 139 T HA 0.841 5.192 4.350 0.002 0.000 0.288 139 T C -0.152 174.627 174.700 0.131 0.000 1.035 139 T CA -0.018 62.135 62.100 0.088 0.000 1.028 139 T CB 1.852 70.829 68.868 0.182 0.000 1.109 139 T HN 1.497 nan 8.240 nan 0.000 0.514 140 A N 0.915 123.852 122.820 0.196 0.000 2.590 140 A HA 0.736 5.057 4.320 0.002 0.000 0.294 140 A C -1.023 176.709 177.584 0.246 0.000 1.046 140 A CA -0.852 51.318 52.037 0.222 0.000 0.684 140 A CB 1.017 20.206 19.000 0.315 0.000 1.279 140 A HN 0.756 nan 8.150 nan 0.000 0.415 141 S N -0.177 115.589 115.700 0.111 0.000 2.671 141 S HA 0.903 5.374 4.470 0.002 0.000 0.277 141 S C -1.050 173.392 174.600 -0.262 0.000 1.165 141 S CA -0.743 57.451 58.200 -0.010 0.000 0.822 141 S CB 2.004 65.250 63.200 0.077 0.000 1.150 141 S HN 1.130 nan 8.310 nan 0.000 0.479 142 K N 1.120 121.204 120.400 -0.526 0.000 2.587 142 K HA 0.549 4.871 4.320 0.002 0.000 0.256 142 K C -2.328 173.978 176.600 -0.490 0.000 0.974 142 K CA -0.123 55.819 56.287 -0.574 0.000 0.855 142 K CB 0.592 32.522 32.500 -0.949 0.000 1.292 142 K HN 0.692 nan 8.250 nan 0.000 0.444 143 I N 4.185 124.606 120.570 -0.249 0.000 2.410 143 I HA 0.488 4.660 4.170 0.002 0.000 0.286 143 I C 0.744 176.869 176.117 0.014 0.000 1.009 143 I CA -0.919 60.285 61.300 -0.160 0.000 1.111 143 I CB 1.986 39.838 38.000 -0.247 0.000 1.262 143 I HN 0.785 nan 8.210 nan 0.000 0.443 144 G N 4.397 113.297 108.800 0.166 0.000 2.543 144 G HA2 0.275 4.236 3.960 0.002 0.000 0.267 144 G HA3 0.275 4.236 3.960 0.002 0.000 0.267 144 G C 0.577 175.511 174.900 0.058 0.000 1.406 144 G CA -0.345 44.845 45.100 0.150 0.000 1.048 144 G HN 0.625 nan 8.290 nan 0.000 0.548 145 R N -1.163 119.354 120.500 0.028 0.000 2.210 145 R HA 0.103 4.445 4.340 0.002 0.000 0.203 145 R C 1.400 177.712 176.300 0.021 0.000 1.010 145 R CA 0.996 57.105 56.100 0.015 0.000 1.008 145 R CB 0.057 30.360 30.300 0.004 0.000 0.923 145 R HN 0.595 nan 8.270 nan 0.000 0.469 146 N N -1.613 117.106 118.700 0.032 0.000 2.266 146 N HA 0.189 4.930 4.740 0.002 0.000 0.217 146 N C -0.814 174.748 175.510 0.086 0.000 1.211 146 N CA -0.001 53.076 53.050 0.044 0.000 0.881 146 N CB 1.548 40.051 38.487 0.027 0.000 1.153 146 N HN -0.001 nan 8.380 nan 0.000 0.489 147 A N 0.312 123.208 122.820 0.127 0.000 2.469 147 A HA 0.930 5.251 4.320 0.002 0.000 0.299 147 A C -1.498 176.282 177.584 0.327 0.000 1.098 147 A CA -0.615 51.562 52.037 0.232 0.000 0.737 147 A CB 1.577 20.738 19.000 0.268 0.000 1.312 147 A HN 0.100 nan 8.150 nan 0.000 0.414 148 A N 0.230 123.230 122.820 0.301 0.000 2.549 148 A HA 0.751 5.073 4.320 0.002 0.000 0.297 148 A C -1.293 176.438 177.584 0.244 0.000 1.061 148 A CA -0.422 51.702 52.037 0.145 0.000 0.690 148 A CB 0.958 19.908 19.000 -0.083 0.000 1.287 148 A HN 1.971 nan 8.150 nan 0.000 0.402 149 Y N 0.354 120.652 120.300 -0.004 0.000 2.338 149 Y HA 0.668 5.218 4.550 0.001 0.000 0.333 149 Y C -0.442 175.487 175.900 0.048 0.000 0.968 149 Y CA -0.638 57.409 58.100 -0.089 0.000 1.123 149 Y CB 1.268 39.413 38.460 -0.526 0.000 1.165 149 Y HN 0.824 nan 8.280 nan 0.000 0.452 150 H N 5.257 124.440 119.070 0.188 0.000 2.787 150 H HA 0.196 4.753 4.556 0.002 0.000 0.275 150 H C -0.848 174.584 175.328 0.174 0.000 1.183 150 H CA -0.565 55.553 56.048 0.116 0.000 1.290 150 H CB 0.292 29.987 29.762 -0.111 0.000 1.438 150 H HN 1.018 nan 8.280 nan 0.000 0.487 151 H N 4.165 123.293 119.070 0.097 0.000 2.603 151 H HA 0.345 4.902 4.556 0.002 0.000 0.370 151 H C -0.855 174.357 175.328 -0.193 0.000 1.225 151 H CA 0.089 56.155 56.048 0.029 0.000 1.410 151 H CB 0.875 30.781 29.762 0.241 0.000 1.495 151 H HN 0.684 nan 8.280 nan 0.000 0.602 152 C N 3.224 121.788 119.300 -1.226 0.000 3.268 152 C HA 0.479 4.940 4.460 0.002 0.000 0.374 152 C C -1.221 173.306 174.990 -0.771 0.000 1.126 152 C CA 0.194 58.714 59.018 -0.830 0.000 1.162 152 C CB -0.058 27.330 27.740 -0.586 0.000 1.503 152 C HN 1.145 nan 8.230 nan 0.000 0.538 153 T N 2.807 117.059 114.554 -0.504 0.000 2.887 153 T HA 0.787 5.139 4.350 0.002 0.000 0.288 153 T C -1.148 173.366 174.700 -0.310 0.000 1.021 153 T CA -0.693 61.145 62.100 -0.437 0.000 1.000 153 T CB 1.737 70.360 68.868 -0.409 0.000 1.034 153 T HN 0.948 nan 8.240 nan 0.000 0.467 154 L N 1.899 122.936 121.223 -0.309 0.000 2.386 154 L HA 0.582 4.924 4.340 0.002 0.000 0.271 154 L C -1.128 175.610 176.870 -0.221 0.000 0.993 154 L CA -1.140 53.567 54.840 -0.222 0.000 0.819 154 L CB 1.833 43.779 42.059 -0.188 0.000 1.294 154 L HN 0.753 nan 8.230 nan 0.000 0.414 155 L N 4.930 126.051 121.223 -0.169 0.000 2.314 155 L HA 0.275 4.617 4.340 0.002 0.000 0.275 155 L C 0.536 177.326 176.870 -0.133 0.000 1.068 155 L CA -0.206 54.538 54.840 -0.160 0.000 0.894 155 L CB 0.743 42.725 42.059 -0.128 0.000 1.275 155 L HN 0.762 nan 8.230 nan 0.000 0.432 156 C N 0.896 120.112 119.300 -0.139 0.000 2.519 156 C HA 0.194 4.655 4.460 0.002 0.000 0.281 156 C C 1.850 176.777 174.990 -0.104 0.000 1.331 156 C CA 0.638 59.590 59.018 -0.111 0.000 1.725 156 C CB -0.149 27.527 27.740 -0.106 0.000 2.079 156 C HN 0.979 nan 8.230 nan 0.000 0.496 157 G N -0.539 108.190 108.800 -0.117 0.000 4.213 157 G HA2 0.199 4.160 3.960 0.002 0.000 0.274 157 G HA3 0.199 4.160 3.960 0.002 0.000 0.274 157 G C 0.063 174.895 174.900 -0.113 0.000 1.033 157 G CA 0.148 45.185 45.100 -0.104 0.000 0.822 157 G HN 0.379 nan 8.290 nan 0.000 0.432 158 T N 1.125 115.595 114.554 -0.141 0.000 2.926 158 T HA 0.189 4.540 4.350 0.002 0.000 0.307 158 T C -0.461 174.192 174.700 -0.077 0.000 1.059 158 T CA 0.131 62.136 62.100 -0.158 0.000 1.122 158 T CB 1.814 70.538 68.868 -0.240 0.000 0.972 158 T HN 0.130 nan 8.240 nan 0.000 0.545 159 D N 1.340 121.732 120.400 -0.013 0.000 2.380 159 D HA 0.180 4.821 4.640 0.002 0.000 0.230 159 D C 1.319 177.704 176.300 0.142 0.000 1.154 159 D CA -0.322 53.718 54.000 0.067 0.000 0.859 159 D CB 0.956 41.817 40.800 0.103 0.000 1.045 159 D HN 0.683 nan 8.370 nan 0.000 0.495 160 G N 2.820 111.666 108.800 0.077 0.000 2.432 160 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 160 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 160 G C 1.513 176.477 174.900 0.106 0.000 1.135 160 G CA 1.574 46.726 45.100 0.086 0.000 0.767 160 G HN 0.598 nan 8.290 nan 0.000 0.550 161 T N -1.803 112.815 114.554 0.107 0.000 2.770 161 T HA -0.024 4.328 4.350 0.002 0.000 0.263 161 T C 2.134 176.904 174.700 0.116 0.000 1.039 161 T CA 0.978 63.134 62.100 0.094 0.000 1.142 161 T CB -0.469 68.451 68.868 0.086 0.000 0.868 161 T HN 0.093 nan 8.240 nan 0.000 0.435 162 F N 1.355 121.335 119.950 0.050 0.000 2.365 162 F HA 0.235 4.763 4.527 0.002 0.000 0.300 162 F C 1.987 177.806 175.800 0.031 0.000 1.090 162 F CA 0.381 58.409 58.000 0.047 0.000 1.408 162 F CB -0.177 38.874 39.000 0.085 0.000 1.060 162 F HN 0.156 nan 8.300 nan 0.000 0.534 163 L N -1.317 120.068 121.223 0.270 0.000 2.007 163 L HA -0.155 4.187 4.340 0.002 0.000 0.205 163 L C 2.651 179.536 176.870 0.025 0.000 1.073 163 L CA 1.653 56.614 54.840 0.201 0.000 0.744 163 L CB -1.024 41.251 42.059 0.359 0.000 0.898 163 L HN 0.106 nan 8.230 nan 0.000 0.435 164 S N 0.150 115.875 115.700 0.042 0.000 2.434 164 S HA -0.346 4.125 4.470 0.002 0.000 0.250 164 S C 2.088 176.655 174.600 -0.055 0.000 1.102 164 S CA 2.415 60.616 58.200 0.000 0.000 1.104 164 S CB -0.738 62.466 63.200 0.007 0.000 0.957 164 S HN 0.832 nan 8.310 nan 0.000 0.456 165 S N 0.933 116.563 115.700 -0.115 0.000 2.440 165 S HA -0.022 4.450 4.470 0.002 0.000 0.238 165 S C 0.941 175.449 174.600 -0.153 0.000 1.010 165 S CA 1.042 59.140 58.200 -0.169 0.000 0.972 165 S CB -0.700 62.316 63.200 -0.307 0.000 0.774 165 S HN 0.631 nan 8.310 nan 0.000 0.501 166 L N 0.923 122.056 121.223 -0.149 0.000 2.719 166 L HA 0.510 4.851 4.340 0.002 0.000 0.236 166 L C 0.386 177.205 176.870 -0.084 0.000 1.221 166 L CA -0.151 54.606 54.840 -0.138 0.000 1.048 166 L CB 0.152 42.087 42.059 -0.206 0.000 1.364 166 L HN 0.149 nan 8.230 nan 0.000 0.447 167 L N 0.182 121.367 121.223 -0.063 0.000 2.685 167 L HA 0.352 4.694 4.340 0.002 0.000 0.235 167 L C 0.555 177.403 176.870 -0.037 0.000 1.070 167 L CA 0.466 55.282 54.840 -0.039 0.000 0.888 167 L CB 0.808 42.851 42.059 -0.026 0.000 1.203 167 L HN 0.444 nan 8.230 nan 0.000 0.499 188 N N 1.568 120.123 118.700 -0.242 0.000 2.495 188 N HA 0.329 5.070 4.740 0.002 0.000 0.294 188 N C 0.767 176.177 175.510 -0.166 0.000 1.276 188 N CA -0.356 52.595 53.050 -0.165 0.000 0.973 188 N CB 0.842 39.250 38.487 -0.132 0.000 1.143 188 N HN 0.404 nan 8.380 nan 0.000 0.589 189 L N 0.484 121.634 121.223 -0.121 0.000 2.185 189 L HA 0.080 4.421 4.340 0.002 0.000 0.198 189 L C 2.505 179.326 176.870 -0.082 0.000 1.079 189 L CA 0.490 55.271 54.840 -0.098 0.000 0.780 189 L CB -0.196 41.815 42.059 -0.079 0.000 0.955 189 L HN 0.634 nan 8.230 nan 0.000 0.462 190 M N -0.220 119.337 119.600 -0.071 0.000 2.195 190 M HA -0.239 4.243 4.480 0.002 0.000 0.260 190 M C 1.356 177.620 176.300 -0.058 0.000 1.066 190 M CA 1.596 56.865 55.300 -0.052 0.000 1.089 190 M CB -0.443 32.126 32.600 -0.052 0.000 1.377 190 M HN 0.193 nan 8.290 nan 0.000 0.411 191 E N 0.118 120.265 120.200 -0.089 0.000 2.495 191 E HA -0.183 4.168 4.350 0.002 0.000 0.204 191 E C 1.418 177.954 176.600 -0.108 0.000 1.163 191 E CA 0.596 56.934 56.400 -0.104 0.000 0.922 191 E CB -0.082 29.528 29.700 -0.149 0.000 0.918 191 E HN 0.340 nan 8.360 nan 0.000 0.537 192 K N 0.319 120.674 120.400 -0.075 0.000 2.585 192 K HA 0.018 4.339 4.320 0.002 0.000 0.210 192 K C -0.803 175.805 176.600 0.012 0.000 1.504 192 K CA 0.260 56.514 56.287 -0.054 0.000 1.029 192 K CB 1.128 33.574 32.500 -0.090 0.000 1.332 192 K HN -0.024 nan 8.250 nan 0.000 0.569 193 D N 0.157 120.570 120.400 0.022 0.000 2.362 193 D HA 0.229 4.871 4.640 0.002 0.000 0.232 193 D C -2.320 173.999 176.300 0.031 0.000 1.329 193 D CA -1.580 52.464 54.000 0.074 0.000 0.944 193 D CB 1.495 42.418 40.800 0.206 0.000 1.471 193 D HN -0.174 nan 8.370 nan 0.000 0.533 194 P HA -0.195 nan 4.420 nan 0.000 0.219 194 P C 1.165 178.460 177.300 -0.007 0.000 1.158 194 P CA 2.094 65.190 63.100 -0.007 0.000 0.895 194 P CB -0.067 31.629 31.700 -0.008 0.000 0.792 195 T N -3.652 110.901 114.554 -0.002 0.000 3.496 195 T HA 0.052 4.404 4.350 0.002 0.000 0.253 195 T C 1.025 175.724 174.700 -0.001 0.000 1.134 195 T CA 0.183 62.279 62.100 -0.006 0.000 0.993 195 T CB -1.354 67.507 68.868 -0.012 0.000 1.018 195 T HN 0.045 nan 8.240 nan 0.000 0.571 196 L N 2.667 123.892 121.223 0.003 0.000 2.715 196 L HA 0.168 4.510 4.340 0.002 0.000 0.238 196 L C 1.175 178.031 176.870 -0.023 0.000 1.212 196 L CA -0.476 54.364 54.840 -0.000 0.000 1.017 196 L CB -1.037 41.025 42.059 0.006 0.000 1.269 196 L HN 0.480 nan 8.230 nan 0.000 0.452 197 T N -4.144 110.395 114.554 -0.024 0.000 2.867 197 T HA -0.142 4.210 4.350 0.002 0.000 0.290 197 T C 1.604 176.281 174.700 -0.039 0.000 1.025 197 T CA -0.473 61.607 62.100 -0.033 0.000 1.146 197 T CB 0.628 69.480 68.868 -0.027 0.000 1.024 197 T HN 0.250 nan 8.240 nan 0.000 0.519 198 C N 3.493 122.761 119.300 -0.053 0.000 2.349 198 C HA -0.171 4.290 4.460 0.002 0.000 0.274 198 C C 2.698 177.660 174.990 -0.047 0.000 1.178 198 C CA 1.453 60.434 59.018 -0.063 0.000 1.769 198 C CB -1.559 26.133 27.740 -0.080 0.000 2.047 198 C HN 1.052 nan 8.230 nan 0.000 0.448 199 E N 0.591 120.769 120.200 -0.037 0.000 2.136 199 E HA -0.225 4.127 4.350 0.002 0.000 0.208 199 E C 1.970 178.559 176.600 -0.018 0.000 1.035 199 E CA 1.711 58.097 56.400 -0.024 0.000 0.838 199 E CB -0.743 28.946 29.700 -0.018 0.000 0.748 199 E HN 0.527 nan 8.360 nan 0.000 0.459 200 V N 0.427 120.330 119.914 -0.018 0.000 2.233 200 V HA -0.278 3.843 4.120 0.002 0.000 0.247 200 V C 2.275 178.363 176.094 -0.011 0.000 1.050 200 V CA 1.927 64.220 62.300 -0.011 0.000 1.010 200 V CB -0.602 31.214 31.823 -0.011 0.000 0.637 200 V HN 0.173 nan 8.190 nan 0.000 0.444 201 V N -0.064 119.838 119.914 -0.020 0.000 2.490 201 V HA -0.249 3.873 4.120 0.002 0.000 0.250 201 V C 2.151 178.230 176.094 -0.024 0.000 1.061 201 V CA 1.974 64.260 62.300 -0.023 0.000 1.064 201 V CB -0.723 31.075 31.823 -0.041 0.000 0.670 201 V HN 0.463 nan 8.190 nan 0.000 0.461 202 I N 0.723 121.275 120.570 -0.031 0.000 2.179 202 I HA -0.247 3.925 4.170 0.002 0.000 0.242 202 I C 2.274 178.389 176.117 -0.004 0.000 1.088 202 I CA 2.035 63.317 61.300 -0.029 0.000 1.357 202 I CB -0.686 37.296 38.000 -0.030 0.000 1.051 202 I HN 0.422 nan 8.210 nan 0.000 0.409 203 N N 1.100 119.802 118.700 0.003 0.000 2.028 203 N HA -0.163 4.578 4.740 0.002 0.000 0.194 203 N C 2.097 177.624 175.510 0.028 0.000 1.050 203 N CA 1.223 54.284 53.050 0.018 0.000 0.848 203 N CB -0.307 38.189 38.487 0.014 0.000 1.038 203 N HN 0.300 nan 8.380 nan 0.000 0.423 204 A N 1.220 124.052 122.820 0.020 0.000 1.909 204 A HA -0.239 4.083 4.320 0.002 0.000 0.221 204 A C 2.440 180.051 177.584 0.044 0.000 1.223 204 A CA 2.013 54.066 52.037 0.027 0.000 0.658 204 A CB -1.259 17.752 19.000 0.018 0.000 0.831 204 A HN 0.153 nan 8.150 nan 0.000 0.462 205 V N -0.462 119.475 119.914 0.038 0.000 2.223 205 V HA -0.233 3.889 4.120 0.002 0.000 0.244 205 V C 3.071 179.224 176.094 0.098 0.000 1.045 205 V CA 2.215 64.549 62.300 0.058 0.000 1.000 205 V CB -1.585 30.249 31.823 0.019 0.000 0.635 205 V HN 0.703 nan 8.190 nan 0.000 0.445 206 A N -0.227 122.642 122.820 0.081 0.000 1.915 206 A HA -0.339 3.983 4.320 0.002 0.000 0.220 206 A C 2.362 180.036 177.584 0.150 0.000 1.198 206 A CA 3.037 55.152 52.037 0.131 0.000 0.647 206 A CB -1.349 17.703 19.000 0.087 0.000 0.825 206 A HN 0.546 nan 8.150 nan 0.000 0.456 207 T N -0.647 113.967 114.554 0.100 0.000 2.597 207 T HA -0.221 4.131 4.350 0.002 0.000 0.267 207 T C 1.923 176.687 174.700 0.106 0.000 1.053 207 T CA 2.014 64.165 62.100 0.086 0.000 1.165 207 T CB -0.349 68.554 68.868 0.058 0.000 0.863 207 T HN 0.674 nan 8.240 nan 0.000 0.427 208 E N 0.127 120.398 120.200 0.117 0.000 2.118 208 E HA -0.154 4.198 4.350 0.002 0.000 0.195 208 E C 1.860 178.582 176.600 0.203 0.000 0.992 208 E CA 1.219 57.697 56.400 0.130 0.000 0.804 208 E CB -0.531 29.243 29.700 0.124 0.000 0.741 208 E HN 0.628 nan 8.360 nan 0.000 0.458 209 Y N 0.286 120.650 120.300 0.106 0.000 2.263 209 Y HA 0.029 4.580 4.550 0.002 0.000 0.292 209 Y C 1.958 177.988 175.900 0.215 0.000 1.130 209 Y CA 1.162 59.366 58.100 0.174 0.000 1.179 209 Y CB -0.847 37.682 38.460 0.115 0.000 0.998 209 Y HN 0.115 nan 8.280 nan 0.000 0.532 210 A N -0.292 122.600 122.820 0.119 0.000 1.834 210 A HA -0.250 4.071 4.320 0.002 0.000 0.216 210 A C 2.304 179.900 177.584 0.020 0.000 1.203 210 A CA 2.889 54.943 52.037 0.028 0.000 0.621 210 A CB -1.526 17.512 19.000 0.062 0.000 0.841 210 A HN 0.450 nan 8.150 nan 0.000 0.446 211 T N 0.615 115.192 114.554 0.038 0.000 2.594 211 T HA -0.225 4.126 4.350 0.002 0.000 0.266 211 T C 2.109 176.797 174.700 -0.020 0.000 1.070 211 T CA 2.166 64.276 62.100 0.017 0.000 1.166 211 T CB -0.688 68.195 68.868 0.025 0.000 0.862 211 T HN 0.488 nan 8.240 nan 0.000 0.436 212 S N 0.351 116.026 115.700 -0.041 0.000 2.440 212 S HA -0.143 4.328 4.470 0.002 0.000 0.240 212 S C 1.391 175.726 174.600 -0.442 0.000 1.014 212 S CA 1.415 59.496 58.200 -0.197 0.000 0.980 212 S CB -0.297 62.802 63.200 -0.169 0.000 0.775 212 S HN 0.724 nan 8.310 nan 0.000 0.499 213 H N -0.555 118.455 119.070 -0.101 0.000 3.170 213 H HA 0.342 4.899 4.556 0.002 0.000 0.264 213 H C -0.361 174.925 175.328 -0.071 0.000 1.113 213 H CA -0.412 55.577 56.048 -0.097 0.000 1.194 213 H CB 0.266 29.918 29.762 -0.183 0.000 1.553 213 H HN 0.180 nan 8.280 nan 0.000 0.538 214 Q N 0.329 120.148 119.800 0.033 0.000 2.397 214 Q HA -0.122 4.220 4.340 0.002 0.000 0.352 214 Q C -1.459 174.555 176.000 0.024 0.000 1.363 214 Q CA 0.403 56.219 55.803 0.022 0.000 0.937 214 Q CB -1.390 27.359 28.738 0.018 0.000 1.084 214 Q HN 0.389 nan 8.270 nan 0.000 0.314 215 I N -0.213 120.368 120.570 0.018 0.000 2.753 215 I HA 0.177 4.348 4.170 0.002 0.000 0.291 215 I C -0.416 175.729 176.117 0.047 0.000 1.425 215 I CA -0.912 60.404 61.300 0.025 0.000 1.039 215 I CB 1.722 39.725 38.000 0.006 0.000 1.349 215 I HN 0.111 nan 8.210 nan 0.000 0.430 216 D N 4.072 124.509 120.400 0.062 0.000 6.342 216 D HA -0.205 4.436 4.640 0.002 0.000 0.190 216 D C 1.068 177.436 176.300 0.113 0.000 1.340 216 D CA 0.669 54.718 54.000 0.082 0.000 0.816 216 D CB 0.127 40.984 40.800 0.094 0.000 1.452 216 D HN 0.555 nan 8.370 nan 0.000 0.840 217 N N 2.548 121.300 118.700 0.086 0.000 2.988 217 N HA -0.235 4.506 4.740 0.002 0.000 0.212 217 N C -0.556 175.029 175.510 0.127 0.000 1.858 217 N CA 0.409 53.514 53.050 0.092 0.000 0.998 217 N CB -0.429 38.099 38.487 0.068 0.000 1.440 217 N HN 0.476 nan 8.380 nan 0.000 0.525 218 H N 0.149 119.236 119.070 0.027 0.000 2.519 218 H HA 0.360 4.917 4.556 0.002 0.000 0.316 218 H C -0.105 175.235 175.328 0.019 0.000 1.065 218 H CA -0.597 55.436 56.048 -0.026 0.000 1.264 218 H CB 0.474 30.161 29.762 -0.124 0.000 1.413 218 H HN 0.052 nan 8.280 nan 0.000 0.465 219 I N 6.033 126.319 120.570 -0.474 0.000 2.337 219 I HA 0.052 4.224 4.170 0.002 0.000 0.291 219 I C 0.211 175.922 176.117 -0.676 0.000 1.046 219 I CA -0.290 60.803 61.300 -0.344 0.000 1.324 219 I CB 0.405 38.323 38.000 -0.136 0.000 1.409 219 I HN 0.578 nan 8.210 nan 0.000 0.494 220 H N 7.642 126.492 119.070 -0.367 0.000 3.067 220 H HA 0.256 4.813 4.556 0.003 0.000 0.265 220 H C 0.083 175.364 175.328 -0.078 0.000 1.234 220 H CA -0.487 55.438 56.048 -0.205 0.000 1.452 220 H CB 0.413 30.138 29.762 -0.062 0.000 1.527 220 H HN 0.429 nan 8.280 nan 0.000 0.486 221 L N 4.606 125.831 121.223 0.004 0.000 2.499 221 L HA 0.081 4.422 4.340 0.002 0.000 0.281 221 L C 0.812 177.722 176.870 0.067 0.000 1.234 221 L CA 0.518 55.386 54.840 0.047 0.000 0.839 221 L CB 0.312 42.388 42.059 0.029 0.000 1.104 221 L HN 0.580 nan 8.230 nan 0.000 0.500 222 I N -0.717 119.900 120.570 0.078 0.000 2.913 222 I HA 0.443 4.614 4.170 0.002 0.000 0.302 222 I C -1.255 174.903 176.117 0.068 0.000 1.246 222 I CA -0.868 60.479 61.300 0.079 0.000 1.010 222 I CB 2.372 40.443 38.000 0.119 0.000 1.259 222 I HN 0.504 nan 8.210 nan 0.000 0.434 223 N N 4.653 123.392 118.700 0.065 0.000 2.408 223 N HA 0.521 5.263 4.740 0.002 0.000 0.280 223 N C -1.944 173.574 175.510 0.014 0.000 1.002 223 N CA -2.018 51.044 53.050 0.020 0.000 0.907 223 N CB 2.040 40.523 38.487 -0.005 0.000 1.161 223 N HN 0.450 nan 8.380 nan 0.000 0.488 224 P HA -0.114 nan 4.420 nan 0.000 0.223 224 P C 1.037 178.206 177.300 -0.218 0.000 1.151 224 P CA 1.160 64.088 63.100 -0.286 0.000 0.787 224 P CB 0.074 31.665 31.700 -0.182 0.000 0.788 225 T N -3.728 110.726 114.554 -0.168 0.000 2.978 225 T HA -0.057 4.294 4.350 0.002 0.000 0.262 225 T C 0.961 175.659 174.700 -0.004 0.000 1.063 225 T CA 0.259 62.290 62.100 -0.115 0.000 1.140 225 T CB -1.064 67.680 68.868 -0.205 0.000 0.886 225 T HN -0.118 nan 8.240 nan 0.000 0.470 226 D N 3.307 123.726 120.400 0.033 0.000 2.380 226 D HA -0.026 4.615 4.640 0.002 0.000 0.270 226 D C 0.982 177.339 176.300 0.095 0.000 1.363 226 D CA 0.013 54.042 54.000 0.048 0.000 1.057 226 D CB 0.270 41.080 40.800 0.017 0.000 1.096 226 D HN 0.733 nan 8.370 nan 0.000 0.524 227 E N 0.723 120.959 120.200 0.060 0.000 2.437 227 E HA -0.036 4.315 4.350 0.002 0.000 0.189 227 E C 1.242 177.849 176.600 0.012 0.000 1.054 227 E CA 0.024 56.469 56.400 0.075 0.000 0.874 227 E CB -0.172 29.590 29.700 0.104 0.000 1.011 227 E HN 0.394 nan 8.360 nan 0.000 0.474 228 T N -1.606 112.923 114.554 -0.042 0.000 2.857 228 T HA -0.085 4.266 4.350 0.002 0.000 0.266 228 T C 1.983 176.594 174.700 -0.148 0.000 1.048 228 T CA 0.863 62.922 62.100 -0.068 0.000 1.139 228 T CB -0.365 68.462 68.868 -0.068 0.000 0.874 228 T HN 0.090 nan 8.240 nan 0.000 0.455 229 V N -0.257 119.478 119.914 -0.298 0.000 2.649 229 V HA 0.226 4.347 4.120 0.002 0.000 0.248 229 V C 0.544 176.144 176.094 -0.823 0.000 1.054 229 V CA 0.695 62.618 62.300 -0.628 0.000 1.073 229 V CB -0.671 30.557 31.823 -0.991 0.000 0.699 229 V HN 0.444 nan 8.190 nan 0.000 0.463 230 F N 0.696 120.464 119.950 -0.302 0.000 2.366 230 F HA 0.478 5.006 4.527 0.001 0.000 0.357 230 F C -2.475 173.413 175.800 0.146 0.000 1.107 230 F CA -3.357 54.360 58.000 -0.473 0.000 1.208 230 F CB 0.164 38.587 39.000 -0.960 0.000 1.464 230 F HN -0.035 nan 8.300 nan 0.000 0.501 231 P HA -0.079 nan 4.420 nan 0.000 0.248 231 P C 0.790 178.311 177.300 0.369 0.000 1.127 231 P CA 1.063 64.365 63.100 0.337 0.000 0.801 231 P CB 0.040 31.866 31.700 0.210 0.000 0.732 232 G N 3.671 112.602 108.800 0.219 0.000 2.352 232 G HA2 -0.284 3.677 3.960 0.002 0.000 0.283 232 G HA3 -0.284 3.677 3.960 0.002 0.000 0.283 232 G C 0.682 175.706 174.900 0.207 0.000 0.946 232 G CA 0.135 45.336 45.100 0.169 0.000 1.317 232 G HN 0.592 nan 8.290 nan 0.000 0.478 233 I N -0.267 120.415 120.570 0.187 0.000 2.556 233 I HA 0.012 4.184 4.170 0.002 0.000 0.251 233 I C 2.268 178.423 176.117 0.062 0.000 1.105 233 I CA 0.801 62.188 61.300 0.145 0.000 1.436 233 I CB 0.019 38.020 38.000 0.003 0.000 1.139 233 I HN 0.433 nan 8.210 nan 0.000 0.438 234 N N 0.612 119.351 118.700 0.064 0.000 2.417 234 N HA -0.213 4.529 4.740 0.002 0.000 0.187 234 N C 1.853 177.366 175.510 0.005 0.000 1.027 234 N CA 1.284 54.365 53.050 0.052 0.000 0.891 234 N CB -0.021 38.520 38.487 0.090 0.000 0.956 234 N HN 0.463 nan 8.380 nan 0.000 0.442 235 S N 1.554 117.264 115.700 0.015 0.000 2.354 235 S HA -0.205 4.266 4.470 0.002 0.000 0.219 235 S C 1.661 176.231 174.600 -0.050 0.000 1.035 235 S CA 0.942 59.139 58.200 -0.006 0.000 1.037 235 S CB -0.421 62.787 63.200 0.015 0.000 0.956 235 S HN 0.220 nan 8.310 nan 0.000 0.428 236 K N 2.383 122.753 120.400 -0.050 0.000 2.044 236 K HA -0.056 4.265 4.320 0.002 0.000 0.210 236 K C 2.571 179.074 176.600 -0.161 0.000 1.049 236 K CA 1.423 57.642 56.287 -0.112 0.000 0.927 236 K CB -0.857 31.594 32.500 -0.081 0.000 0.713 236 K HN 0.509 nan 8.250 nan 0.000 0.443 237 A N 1.399 124.131 122.820 -0.148 0.000 1.948 237 A HA -0.191 4.131 4.320 0.002 0.000 0.220 237 A C 2.190 179.633 177.584 -0.235 0.000 1.177 237 A CA 1.657 53.555 52.037 -0.232 0.000 0.636 237 A CB -0.795 17.993 19.000 -0.353 0.000 0.815 237 A HN 0.268 nan 8.150 nan 0.000 0.449 238 I N -0.767 119.704 120.570 -0.165 0.000 2.202 238 I HA -0.232 3.940 4.170 0.002 0.000 0.242 238 I C 2.470 178.499 176.117 -0.147 0.000 1.091 238 I CA 1.647 62.863 61.300 -0.141 0.000 1.368 238 I CB -0.553 37.404 38.000 -0.072 0.000 1.058 238 I HN 0.545 nan 8.210 nan 0.000 0.410 239 E N 2.166 122.277 120.200 -0.149 0.000 2.021 239 E HA -0.244 4.108 4.350 0.002 0.000 0.200 239 E C 2.165 178.610 176.600 -0.259 0.000 1.015 239 E CA 1.642 57.939 56.400 -0.172 0.000 0.824 239 E CB -0.254 29.315 29.700 -0.219 0.000 0.762 239 E HN 0.452 nan 8.360 nan 0.000 0.454 240 L N 0.354 121.333 121.223 -0.408 0.000 2.661 240 L HA -0.177 4.165 4.340 0.002 0.000 0.236 240 L C 2.344 179.185 176.870 -0.049 0.000 1.176 240 L CA 0.764 55.316 54.840 -0.480 0.000 0.836 240 L CB -0.386 41.507 42.059 -0.275 0.000 0.960 240 L HN 0.355 nan 8.230 nan 0.000 0.455 241 Q N -0.488 119.213 119.800 -0.164 0.000 2.316 241 Q HA 0.032 4.374 4.340 0.002 0.000 0.235 241 Q C 0.782 176.761 176.000 -0.035 0.000 0.863 241 Q CA -0.005 55.613 55.803 -0.308 0.000 0.939 241 Q CB 0.762 29.183 28.738 -0.528 0.000 1.108 241 Q HN 0.492 nan 8.270 nan 0.000 0.522 242 T N -1.966 112.630 114.554 0.071 0.000 2.908 242 T HA -0.096 4.256 4.350 0.002 0.000 0.301 242 T C 0.407 175.300 174.700 0.322 0.000 1.019 242 T CA -0.360 61.854 62.100 0.190 0.000 1.152 242 T CB 0.650 69.632 68.868 0.190 0.000 0.966 242 T HN 0.472 nan 8.240 nan 0.000 0.540 243 W N 3.072 124.478 121.300 0.177 0.000 2.321 243 W HA -0.193 4.468 4.660 0.002 0.000 0.306 243 W C 1.744 178.424 176.519 0.268 0.000 1.217 243 W CA 1.649 59.151 57.345 0.262 0.000 1.257 243 W CB -0.190 29.359 29.460 0.148 0.000 1.145 243 W HN 0.868 nan 8.180 nan 0.000 0.509 244 E N -0.618 119.950 120.200 0.613 0.000 2.147 244 E HA -0.296 4.055 4.350 0.002 0.000 0.199 244 E C 1.801 178.523 176.600 0.204 0.000 1.005 244 E CA 2.113 58.780 56.400 0.445 0.000 0.810 244 E CB -1.227 28.699 29.700 0.377 0.000 0.736 244 E HN 0.647 nan 8.360 nan 0.000 0.460 245 W N 0.377 121.692 121.300 0.025 0.000 2.601 245 W HA 0.084 4.745 4.660 0.002 0.000 0.292 245 W C 1.761 178.196 176.519 -0.141 0.000 1.153 245 W CA 0.445 57.766 57.345 -0.041 0.000 1.448 245 W CB -0.408 29.041 29.460 -0.018 0.000 1.113 245 W HN -0.001 nan 8.180 nan 0.000 0.548 246 I N 0.435 120.894 120.570 -0.185 0.000 2.127 246 I HA -0.368 3.803 4.170 0.002 0.000 0.241 246 I C 2.262 177.906 176.117 -0.788 0.000 1.075 246 I CA 2.056 63.074 61.300 -0.470 0.000 1.334 246 I CB -0.701 37.159 38.000 -0.233 0.000 1.040 246 I HN -0.050 nan 8.210 nan 0.000 0.405 247 Y N -0.282 119.541 120.300 -0.794 0.000 2.353 247 Y HA 0.150 4.701 4.550 0.002 0.000 0.294 247 Y C 2.540 178.012 175.900 -0.713 0.000 1.135 247 Y CA 0.642 58.167 58.100 -0.958 0.000 1.176 247 Y CB -0.861 36.684 38.460 -1.525 0.000 1.124 247 Y HN 0.040 nan 8.280 nan 0.000 0.537 248 G N 0.284 108.686 108.800 -0.663 0.000 2.564 248 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 248 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 248 G C 1.612 176.470 174.900 -0.069 0.000 1.124 248 G CA 0.733 45.684 45.100 -0.248 0.000 0.764 248 G HN 0.145 nan 8.290 nan 0.000 0.550 249 K N 0.205 120.489 120.400 -0.193 0.000 2.334 249 K HA 0.037 4.359 4.320 0.002 0.000 0.195 249 K C 0.852 177.405 176.600 -0.079 0.000 1.045 249 K CA 0.093 56.279 56.287 -0.168 0.000 1.004 249 K CB -0.082 32.166 32.500 -0.420 0.000 0.837 249 K HN 0.144 nan 8.250 nan 0.000 0.510 250 T N 5.554 120.077 114.554 -0.050 0.000 2.656 250 T HA -0.019 4.332 4.350 0.002 0.000 0.263 250 T C -2.350 172.458 174.700 0.179 0.000 1.017 250 T CA -0.636 61.508 62.100 0.073 0.000 1.216 250 T CB 0.036 69.067 68.868 0.272 0.000 0.989 250 T HN 0.117 nan 8.240 nan 0.000 0.507 251 P HA -0.008 nan 4.420 nan 0.000 0.269 251 P C -0.036 177.410 177.300 0.243 0.000 1.205 251 P CA -0.223 62.968 63.100 0.152 0.000 0.780 251 P CB 0.518 32.282 31.700 0.107 0.000 0.858 252 K N 1.973 122.479 120.400 0.176 0.000 2.530 252 K HA 0.131 4.452 4.320 0.002 0.000 0.280 252 K C 0.249 176.993 176.600 0.240 0.000 1.004 252 K CA 0.860 57.239 56.287 0.153 0.000 1.071 252 K CB -0.651 31.898 32.500 0.083 0.000 0.876 252 K HN 0.490 nan 8.250 nan 0.000 0.487 253 F N -1.423 118.548 119.950 0.034 0.000 2.641 253 F HA 0.505 5.033 4.527 0.002 0.000 0.308 253 F C -0.946 174.860 175.800 0.009 0.000 1.105 253 F CA -0.962 57.048 58.000 0.015 0.000 0.964 253 F CB 1.327 40.334 39.000 0.012 0.000 1.294 253 F HN 0.484 nan 8.300 nan 0.000 0.442 254 S N 1.294 116.996 115.700 0.003 0.000 2.671 254 S HA 0.922 5.393 4.470 0.002 0.000 0.299 254 S C -1.560 172.974 174.600 -0.110 0.000 1.116 254 S CA -0.877 57.228 58.200 -0.159 0.000 0.912 254 S CB 1.901 64.989 63.200 -0.186 0.000 1.130 254 S HN 0.815 nan 8.310 nan 0.000 0.501 255 V N 1.241 120.995 119.914 -0.267 0.000 2.588 255 V HA 0.596 4.718 4.120 0.002 0.000 0.304 255 V C -1.294 174.507 176.094 -0.488 0.000 1.042 255 V CA -0.439 61.729 62.300 -0.220 0.000 0.877 255 V CB 1.747 33.531 31.823 -0.065 0.000 0.996 255 V HN 1.042 nan 8.190 nan 0.000 0.425 256 D N 2.904 123.094 120.400 -0.350 0.000 2.468 256 D HA 0.463 5.104 4.640 0.002 0.000 0.272 256 D C -0.081 176.125 176.300 -0.157 0.000 1.221 256 D CA 0.053 53.846 54.000 -0.344 0.000 0.860 256 D CB 1.067 41.655 40.800 -0.353 0.000 1.190 256 D HN 0.613 nan 8.370 nan 0.000 0.509 257 T N -0.580 113.888 114.554 -0.144 0.000 2.633 257 T HA 0.841 5.193 4.350 0.002 0.000 0.262 257 T C -0.572 173.980 174.700 -0.247 0.000 0.920 257 T CA -0.993 61.020 62.100 -0.146 0.000 1.062 257 T CB 1.567 70.371 68.868 -0.107 0.000 1.390 257 T HN 0.140 nan 8.240 nan 0.000 0.549 258 S N -0.134 115.341 115.700 -0.374 0.000 2.614 258 S HA 0.618 5.090 4.470 0.002 0.000 0.280 258 S C -2.338 171.956 174.600 -0.510 0.000 1.111 258 S CA -1.059 56.825 58.200 -0.528 0.000 0.847 258 S CB 0.492 63.551 63.200 -0.234 0.000 1.079 258 S HN 0.885 nan 8.310 nan 0.000 0.452 259 F N -0.432 119.495 119.950 -0.039 0.000 2.688 259 F HA 0.683 5.211 4.527 0.002 0.000 0.308 259 F C -0.504 175.250 175.800 -0.077 0.000 1.117 259 F CA -0.871 57.097 58.000 -0.053 0.000 0.976 259 F CB 0.985 39.956 39.000 -0.048 0.000 1.291 259 F HN 0.432 nan 8.300 nan 0.000 0.439 260 T N 1.952 116.594 114.554 0.146 0.000 2.829 260 T HA 0.660 5.011 4.350 0.002 0.000 0.282 260 T C -0.289 174.415 174.700 0.007 0.000 0.990 260 T CA -0.774 61.351 62.100 0.041 0.000 1.028 260 T CB 1.566 70.431 68.868 -0.006 0.000 0.951 260 T HN 0.879 nan 8.240 nan 0.000 0.460 261 V N 1.789 121.659 119.914 -0.072 0.000 2.547 261 V HA 0.638 4.759 4.120 0.002 0.000 0.299 261 V C 0.168 176.246 176.094 -0.027 0.000 1.040 261 V CA -1.536 60.711 62.300 -0.089 0.000 0.913 261 V CB 0.816 32.514 31.823 -0.209 0.000 0.992 261 V HN 0.767 nan 8.190 nan 0.000 0.449 262 L N 2.103 123.349 121.223 0.038 0.000 2.525 262 L HA 0.555 4.896 4.340 0.002 0.000 0.278 262 L C -0.137 176.839 176.870 0.178 0.000 1.218 262 L CA 0.795 55.691 54.840 0.093 0.000 0.878 262 L CB -1.283 40.817 42.059 0.069 0.000 1.127 262 L HN 1.148 nan 8.230 nan 0.000 0.492 263 H N 1.929 121.019 119.070 0.033 0.000 4.810 263 H HA 0.143 4.700 4.556 0.002 0.000 0.678 263 H C -1.506 173.843 175.328 0.035 0.000 1.936 263 H CA -0.116 55.961 56.048 0.048 0.000 1.575 263 H CB 0.515 30.285 29.762 0.015 0.000 3.692 263 H HN 0.898 nan 8.280 nan 0.000 0.505 264 E N 4.045 124.284 120.200 0.064 0.000 2.777 264 E HA 0.074 4.426 4.350 0.002 0.000 0.375 264 E C -0.585 175.983 176.600 -0.053 0.000 1.093 264 E CA -0.268 56.063 56.400 -0.115 0.000 0.755 264 E CB 0.528 29.931 29.700 -0.495 0.000 1.595 264 E HN 0.513 nan 8.360 nan 0.000 0.380 265 Q N 1.250 121.039 119.800 -0.018 0.000 2.823 265 Q HA 0.361 4.703 4.340 0.002 0.000 0.370 265 Q C -0.130 175.893 176.000 0.039 0.000 1.110 265 Q CA -0.297 55.511 55.803 0.009 0.000 0.990 265 Q CB 0.194 28.941 28.738 0.014 0.000 1.383 265 Q HN 0.217 nan 8.270 nan 0.000 0.430 266 S N 1.698 117.415 115.700 0.028 0.000 2.401 266 S HA 0.251 4.722 4.470 0.002 0.000 0.249 266 S C 0.361 174.991 174.600 0.049 0.000 1.237 266 S CA -0.330 57.855 58.200 -0.025 0.000 1.000 266 S CB 0.032 63.181 63.200 -0.085 0.000 1.013 266 S HN 0.741 nan 8.310 nan 0.000 0.494 267 H N -1.451 117.634 119.070 0.026 0.000 2.877 267 H HA 0.572 5.129 4.556 0.002 0.000 0.347 267 H C -1.885 173.419 175.328 -0.042 0.000 1.042 267 H CA -0.847 55.198 56.048 -0.005 0.000 1.276 267 H CB 0.141 29.894 29.762 -0.015 0.000 1.681 267 H HN 0.231 nan 8.280 nan 0.000 0.521 268 V N 3.169 123.055 119.914 -0.047 0.000 2.406 268 V HA 0.098 4.220 4.120 0.002 0.000 0.272 268 V C 0.665 176.644 176.094 -0.192 0.000 1.043 268 V CA -0.330 61.848 62.300 -0.204 0.000 0.915 268 V CB 1.260 32.725 31.823 -0.598 0.000 0.988 268 V HN 0.808 nan 8.190 nan 0.000 0.466 269 E N 4.748 124.890 120.200 -0.097 0.000 2.283 269 E HA 0.592 4.944 4.350 0.002 0.000 0.271 269 E C -1.170 175.361 176.600 -0.115 0.000 1.031 269 E CA -0.571 55.787 56.400 -0.070 0.000 0.868 269 E CB 1.419 31.110 29.700 -0.016 0.000 1.094 269 E HN 0.595 nan 8.360 nan 0.000 0.401 270 I N 2.530 123.029 120.570 -0.120 0.000 2.740 270 I HA 0.358 4.529 4.170 0.002 0.000 0.303 270 I C -0.352 175.622 176.117 -0.237 0.000 1.044 270 I CA -0.888 60.331 61.300 -0.135 0.000 1.064 270 I CB 2.097 40.064 38.000 -0.056 0.000 1.249 270 I HN 0.387 nan 8.210 nan 0.000 0.433 271 K N 4.327 124.625 120.400 -0.169 0.000 2.324 271 K HA 0.753 5.074 4.320 0.002 0.000 0.253 271 K C -1.924 174.594 176.600 -0.137 0.000 0.932 271 K CA -0.491 55.697 56.287 -0.165 0.000 0.799 271 K CB 2.142 34.600 32.500 -0.069 0.000 1.154 271 K HN 0.408 nan 8.250 nan 0.000 0.425 272 V N 5.219 125.039 119.914 -0.157 0.000 2.577 272 V HA 0.497 4.618 4.120 0.002 0.000 0.303 272 V C -1.361 174.745 176.094 0.019 0.000 1.042 272 V CA -0.760 61.496 62.300 -0.072 0.000 0.872 272 V CB 1.455 33.208 31.823 -0.116 0.000 0.998 272 V HN 0.791 nan 8.190 nan 0.000 0.423 273 F N 6.228 126.123 119.950 -0.091 0.000 2.828 273 F HA 0.673 5.201 4.527 0.002 0.000 0.355 273 F C -0.852 174.895 175.800 -0.089 0.000 1.200 273 F CA -0.444 57.510 58.000 -0.077 0.000 1.062 273 F CB 0.844 39.805 39.000 -0.064 0.000 1.351 273 F HN 0.346 nan 8.300 nan 0.000 0.504 274 I N 4.436 125.051 120.570 0.075 0.000 2.474 274 I HA 0.367 4.539 4.170 0.002 0.000 0.294 274 I C -1.048 175.045 176.117 -0.040 0.000 1.005 274 I CA -0.789 60.518 61.300 0.012 0.000 1.113 274 I CB 1.807 39.697 38.000 -0.183 0.000 1.289 274 I HN 0.361 nan 8.210 nan 0.000 0.436 275 D N 5.064 125.462 120.400 -0.002 0.000 2.344 275 D HA 0.451 5.093 4.640 0.002 0.000 0.239 275 D C -0.821 175.381 176.300 -0.164 0.000 1.064 275 D CA -0.103 53.861 54.000 -0.060 0.000 0.829 275 D CB 2.359 43.195 40.800 0.060 0.000 1.129 275 D HN 0.051 nan 8.370 nan 0.000 0.506 276 V N 3.115 122.827 119.914 -0.336 0.000 2.513 276 V HA 0.472 4.594 4.120 0.002 0.000 0.299 276 V C 0.101 176.089 176.094 -0.178 0.000 1.035 276 V CA -0.762 61.341 62.300 -0.329 0.000 0.889 276 V CB 2.034 33.458 31.823 -0.664 0.000 0.988 276 V HN 0.323 nan 8.190 nan 0.000 0.440 277 K N 3.513 123.899 120.400 -0.023 0.000 2.640 277 K HA 0.388 4.709 4.320 0.002 0.000 0.245 277 K C -0.145 176.528 176.600 0.121 0.000 0.962 277 K CA -0.470 55.849 56.287 0.053 0.000 0.896 277 K CB 0.637 33.163 32.500 0.044 0.000 1.147 277 K HN 0.847 nan 8.250 nan 0.000 0.445 278 N N 2.799 121.596 118.700 0.161 0.000 2.758 278 N HA -0.216 4.526 4.740 0.002 0.000 0.248 278 N C 0.464 176.154 175.510 0.300 0.000 1.076 278 N CA 0.754 53.922 53.050 0.196 0.000 0.696 278 N CB -0.900 37.691 38.487 0.174 0.000 0.979 278 N HN 1.098 nan 8.380 nan 0.000 0.550 279 G N -0.668 108.341 108.800 0.349 0.000 2.245 279 G HA2 -0.389 3.572 3.960 0.002 0.000 0.264 279 G HA3 -0.389 3.572 3.960 0.002 0.000 0.264 279 G C 0.302 175.539 174.900 0.562 0.000 0.985 279 G CA 1.020 46.460 45.100 0.566 0.000 0.625 279 G HN 0.470 nan 8.290 nan 0.000 0.536 280 R N 0.301 121.011 120.500 0.351 0.000 2.349 280 R HA 0.650 4.991 4.340 0.002 0.000 0.299 280 R C 0.872 177.224 176.300 0.087 0.000 1.027 280 R CA -0.594 55.629 56.100 0.206 0.000 0.958 280 R CB 0.571 30.967 30.300 0.159 0.000 1.047 280 R HN 0.329 nan 8.270 nan 0.000 0.468 281 I N 2.384 122.967 120.570 0.022 0.000 2.533 281 I HA -0.041 4.131 4.170 0.002 0.000 0.284 281 I C 1.241 177.339 176.117 -0.032 0.000 1.109 281 I CA 0.587 61.851 61.300 -0.060 0.000 1.412 281 I CB 0.957 38.886 38.000 -0.119 0.000 1.396 281 I HN 0.739 nan 8.210 nan 0.000 0.543 282 E N 4.463 124.641 120.200 -0.037 0.000 2.330 282 E HA 0.170 4.521 4.350 0.002 0.000 0.200 282 E C -0.568 176.023 176.600 -0.016 0.000 0.922 282 E CA 0.347 56.738 56.400 -0.014 0.000 0.935 282 E CB 0.897 30.595 29.700 -0.003 0.000 0.917 282 E HN 0.450 nan 8.360 nan 0.000 0.491 283 V N 1.087 120.990 119.914 -0.017 0.000 2.509 283 V HA 0.214 4.336 4.120 0.002 0.000 0.289 283 V C -1.124 174.970 176.094 -0.000 0.000 1.026 283 V CA -1.001 61.291 62.300 -0.013 0.000 0.872 283 V CB 1.290 33.108 31.823 -0.007 0.000 1.017 283 V HN 0.220 nan 8.190 nan 0.000 0.436 284 C N 5.158 124.444 119.300 -0.022 0.000 2.293 284 C HA 0.713 5.175 4.460 0.002 0.000 0.323 284 C C 0.080 175.062 174.990 -0.013 0.000 1.240 284 C CA -0.337 58.670 59.018 -0.019 0.000 1.497 284 C CB -0.083 27.626 27.740 -0.052 0.000 2.171 284 C HN 0.971 nan 8.230 nan 0.000 0.465 285 N N 5.506 124.213 118.700 0.012 0.000 2.696 285 N HA 0.492 5.234 4.740 0.002 0.000 0.246 285 N C -1.091 174.430 175.510 0.018 0.000 1.057 285 N CA -0.304 52.742 53.050 -0.008 0.000 0.867 285 N CB 0.366 38.811 38.487 -0.070 0.000 1.141 285 N HN 0.676 nan 8.380 nan 0.000 0.517 286 I N 1.972 122.550 120.570 0.013 0.000 2.307 286 I HA 0.260 4.432 4.170 0.002 0.000 0.289 286 I C 0.023 176.153 176.117 0.022 0.000 1.021 286 I CA -0.458 60.852 61.300 0.016 0.000 1.224 286 I CB 1.022 39.038 38.000 0.027 0.000 1.376 286 I HN 0.337 nan 8.210 nan 0.000 0.470 287 E N 5.773 125.978 120.200 0.008 0.000 2.171 287 E HA 0.752 5.104 4.350 0.002 0.000 0.271 287 E C -0.867 175.745 176.600 0.020 0.000 0.916 287 E CA -0.740 55.667 56.400 0.011 0.000 0.774 287 E CB 2.438 32.135 29.700 -0.004 0.000 1.128 287 E HN 0.679 nan 8.360 nan 0.000 0.403 288 A N 3.873 126.722 122.820 0.048 0.000 2.475 288 A HA 0.624 4.945 4.320 0.002 0.000 0.301 288 A C -2.641 174.977 177.584 0.056 0.000 1.059 288 A CA -1.673 50.406 52.037 0.070 0.000 0.710 288 A CB 1.070 20.180 19.000 0.182 0.000 1.288 288 A HN 0.360 nan 8.150 nan 0.000 0.408 289 P HA 0.093 nan 4.420 nan 0.000 0.262 289 P C 0.124 177.409 177.300 -0.024 0.000 1.199 289 P CA 0.240 63.345 63.100 0.008 0.000 0.763 289 P CB 0.683 32.350 31.700 -0.055 0.000 0.790 290 D N 2.632 123.055 120.400 0.038 0.000 2.158 290 D HA -0.238 4.403 4.640 0.002 0.000 0.197 290 D C 1.544 177.856 176.300 0.020 0.000 0.995 290 D CA 1.740 55.757 54.000 0.027 0.000 0.846 290 D CB -0.199 40.630 40.800 0.049 0.000 0.941 290 D HN 0.640 nan 8.370 nan 0.000 0.456 291 H N -2.751 116.356 119.070 0.062 0.000 2.387 291 H HA -0.079 4.478 4.556 0.002 0.000 0.299 291 H C 2.035 177.410 175.328 0.078 0.000 1.090 291 H CA 1.562 57.646 56.048 0.059 0.000 1.332 291 H CB -1.164 28.638 29.762 0.068 0.000 1.386 291 H HN 0.286 nan 8.280 nan 0.000 0.516 292 W N 0.771 121.609 121.300 -0.769 0.000 2.476 292 W HA 0.258 4.920 4.660 0.002 0.000 0.281 292 W C -0.463 175.896 176.519 -0.268 0.000 1.230 292 W CA 0.438 57.460 57.345 -0.539 0.000 1.287 292 W CB 0.510 29.572 29.460 -0.665 0.000 1.108 292 W HN 0.252 nan 8.180 nan 0.000 0.567 293 L N 1.141 122.242 121.223 -0.204 0.000 2.737 293 L HA 0.378 4.719 4.340 0.002 0.000 0.261 293 L C -2.638 174.154 176.870 -0.130 0.000 0.949 293 L CA -1.816 52.863 54.840 -0.269 0.000 0.952 293 L CB 1.072 42.974 42.059 -0.262 0.000 1.337 293 L HN -0.347 nan 8.230 nan 0.000 0.430 294 P HA -0.111 nan 4.420 nan 0.000 0.261 294 P C 0.809 178.068 177.300 -0.068 0.000 1.158 294 P CA 0.336 63.365 63.100 -0.117 0.000 0.758 294 P CB 0.486 32.068 31.700 -0.197 0.000 0.763 295 L N 4.483 125.693 121.223 -0.022 0.000 2.141 295 L HA -0.123 4.219 4.340 0.002 0.000 0.209 295 L C 1.821 178.697 176.870 0.010 0.000 1.094 295 L CA 1.956 56.798 54.840 0.004 0.000 0.763 295 L CB -0.653 41.413 42.059 0.012 0.000 0.908 295 L HN 0.455 nan 8.230 nan 0.000 0.437 296 E N -0.203 120.004 120.200 0.013 0.000 2.515 296 E HA -0.192 4.160 4.350 0.002 0.000 0.201 296 E C 1.920 178.550 176.600 0.049 0.000 1.071 296 E CA 0.742 57.168 56.400 0.043 0.000 0.880 296 E CB -0.339 29.405 29.700 0.074 0.000 0.828 296 E HN 0.574 nan 8.360 nan 0.000 0.540 297 I N 0.357 120.917 120.570 -0.015 0.000 2.385 297 I HA -0.161 4.010 4.170 0.002 0.000 0.244 297 I C 2.198 178.352 176.117 0.061 0.000 1.089 297 I CA 0.421 61.695 61.300 -0.043 0.000 1.410 297 I CB -0.250 37.632 38.000 -0.197 0.000 1.117 297 I HN 0.111 nan 8.210 nan 0.000 0.429 298 C N 1.027 120.371 119.300 0.074 0.000 2.409 298 C HA -0.161 4.300 4.460 0.002 0.000 0.288 298 C C 2.247 177.280 174.990 0.071 0.000 1.395 298 C CA 0.660 59.737 59.018 0.099 0.000 1.792 298 C CB -1.258 26.529 27.740 0.077 0.000 1.847 298 C HN 0.522 nan 8.230 nan 0.000 0.534 299 D N 0.117 120.548 120.400 0.053 0.000 2.084 299 D HA -0.096 4.546 4.640 0.002 0.000 0.199 299 D C 2.300 178.631 176.300 0.052 0.000 0.981 299 D CA 0.967 54.992 54.000 0.041 0.000 0.841 299 D CB -0.625 40.194 40.800 0.032 0.000 0.997 299 D HN 0.374 nan 8.370 nan 0.000 0.454 300 Q N 0.184 120.020 119.800 0.060 0.000 2.142 300 Q HA -0.208 4.133 4.340 0.002 0.000 0.213 300 Q C 2.228 178.279 176.000 0.085 0.000 1.004 300 Q CA 1.009 56.851 55.803 0.065 0.000 0.883 300 Q CB -0.732 28.046 28.738 0.066 0.000 0.939 300 Q HN 0.250 nan 8.270 nan 0.000 0.413 301 L N 1.450 122.750 121.223 0.128 0.000 1.938 301 L HA -0.145 4.196 4.340 0.002 0.000 0.212 301 L C 1.885 178.800 176.870 0.075 0.000 1.085 301 L CA 1.748 56.678 54.840 0.150 0.000 0.760 301 L CB -1.230 40.957 42.059 0.214 0.000 0.888 301 L HN 0.215 nan 8.230 nan 0.000 0.433 302 N N -0.673 118.061 118.700 0.056 0.000 2.182 302 N HA -0.297 4.445 4.740 0.002 0.000 0.200 302 N C 1.978 177.494 175.510 0.011 0.000 0.989 302 N CA 1.950 55.013 53.050 0.021 0.000 0.907 302 N CB -0.443 38.054 38.487 0.016 0.000 1.048 302 N HN 0.554 nan 8.380 nan 0.000 0.494 303 S N 0.531 116.244 115.700 0.021 0.000 2.348 303 S HA -0.051 4.421 4.470 0.002 0.000 0.219 303 S C 1.810 176.417 174.600 0.012 0.000 1.033 303 S CA 1.311 59.519 58.200 0.013 0.000 0.974 303 S CB -0.328 62.882 63.200 0.016 0.000 0.868 303 S HN 0.465 nan 8.310 nan 0.000 0.459 304 S N 0.377 116.092 115.700 0.026 0.000 2.723 304 S HA 0.144 4.616 4.470 0.002 0.000 0.231 304 S C 1.098 175.705 174.600 0.012 0.000 0.967 304 S CA 0.326 58.540 58.200 0.024 0.000 0.958 304 S CB 0.043 63.269 63.200 0.044 0.000 0.778 304 S HN 0.442 nan 8.310 nan 0.000 0.537 305 L N 0.006 121.228 121.223 -0.000 0.000 2.854 305 L HA 0.520 4.862 4.340 0.002 0.000 0.249 305 L C 0.190 177.036 176.870 -0.040 0.000 1.091 305 L CA 0.065 54.889 54.840 -0.026 0.000 0.935 305 L CB 0.180 42.218 42.059 -0.034 0.000 1.367 305 L HN 0.233 nan 8.230 nan 0.000 0.524 306 I N 1.400 121.954 120.570 -0.027 0.000 2.710 306 I HA 0.155 4.326 4.170 0.002 0.000 0.286 306 I C 1.653 177.759 176.117 -0.018 0.000 1.181 306 I CA 1.369 62.653 61.300 -0.026 0.000 1.430 306 I CB -0.282 37.707 38.000 -0.017 0.000 1.367 306 I HN 0.554 nan 8.210 nan 0.000 0.577 307 G N 4.714 113.506 108.800 -0.013 0.000 2.175 307 G HA2 -0.255 3.707 3.960 0.002 0.000 0.265 307 G HA3 -0.255 3.707 3.960 0.002 0.000 0.265 307 G C 0.414 175.311 174.900 -0.004 0.000 0.979 307 G CA 0.484 45.584 45.100 0.001 0.000 0.663 307 G HN 0.591 nan 8.290 nan 0.000 0.533 308 S N -0.007 115.682 115.700 -0.019 0.000 2.646 308 S HA 0.558 5.029 4.470 0.002 0.000 0.276 308 S C 0.436 175.029 174.600 -0.012 0.000 1.222 308 S CA -0.693 57.489 58.200 -0.030 0.000 1.014 308 S CB 1.371 64.549 63.200 -0.038 0.000 0.991 308 S HN 0.425 nan 8.310 nan 0.000 0.533 309 K N 1.067 121.442 120.400 -0.042 0.000 2.298 309 K HA 0.184 4.505 4.320 0.002 0.000 0.280 309 K C -0.685 176.019 176.600 0.174 0.000 1.032 309 K CA -0.282 56.017 56.287 0.020 0.000 0.958 309 K CB 0.288 32.576 32.500 -0.353 0.000 0.978 309 K HN 0.434 nan 8.250 nan 0.000 0.472 310 F N 3.872 123.922 119.950 0.166 0.000 2.490 310 F HA 0.037 4.566 4.527 0.002 0.000 0.357 310 F C 0.190 176.122 175.800 0.219 0.000 1.166 310 F CA 0.199 58.230 58.000 0.051 0.000 1.116 310 F CB -0.821 38.041 39.000 -0.230 0.000 1.171 310 F HN 0.582 nan 8.300 nan 0.000 0.576 311 S N 5.561 121.594 115.700 0.554 0.000 2.645 311 S HA 0.546 5.017 4.470 0.002 0.000 0.268 311 S C -3.289 171.469 174.600 0.263 0.000 1.110 311 S CA -1.444 57.052 58.200 0.493 0.000 0.823 311 S CB 1.244 64.666 63.200 0.370 0.000 1.091 311 S HN 0.142 nan 8.310 nan 0.000 0.466 312 P HA 0.222 nan 4.420 nan 0.000 0.269 312 P C -0.957 176.392 177.300 0.081 0.000 1.185 312 P CA 0.224 63.404 63.100 0.134 0.000 0.769 312 P CB -0.081 31.690 31.700 0.118 0.000 0.809 313 I N 0.778 121.379 120.570 0.052 0.000 2.378 313 I HA 0.181 4.353 4.170 0.002 0.000 0.291 313 I C 0.441 176.584 176.117 0.043 0.000 0.992 313 I CA -0.599 60.724 61.300 0.038 0.000 1.154 313 I CB 0.572 38.589 38.000 0.028 0.000 1.315 313 I HN 0.252 nan 8.210 nan 0.000 0.448 314 E N 3.547 123.772 120.200 0.041 0.000 2.757 314 E HA -0.055 4.296 4.350 0.002 0.000 0.238 314 E C 0.778 177.416 176.600 0.064 0.000 1.057 314 E CA 0.401 56.827 56.400 0.043 0.000 0.952 314 E CB 0.004 29.724 29.700 0.033 0.000 0.934 314 E HN 0.775 nan 8.360 nan 0.000 0.518 315 T N -0.793 113.797 114.554 0.061 0.000 3.163 315 T HA -0.119 4.232 4.350 0.002 0.000 0.260 315 T C 1.527 176.286 174.700 0.099 0.000 1.156 315 T CA 0.912 63.062 62.100 0.084 0.000 1.072 315 T CB -0.206 68.698 68.868 0.060 0.000 0.937 315 T HN 0.544 nan 8.240 nan 0.000 0.528 316 T N -1.310 113.288 114.554 0.072 0.000 2.983 316 T HA 0.135 4.486 4.350 0.002 0.000 0.250 316 T C 1.878 176.620 174.700 0.070 0.000 1.037 316 T CA 0.539 62.673 62.100 0.057 0.000 1.142 316 T CB -0.706 68.178 68.868 0.028 0.000 0.876 316 T HN 0.151 nan 8.240 nan 0.000 0.455 317 V N 1.217 121.173 119.914 0.070 0.000 2.407 317 V HA -0.007 4.114 4.120 0.002 0.000 0.248 317 V C 2.399 178.573 176.094 0.133 0.000 1.055 317 V CA 1.460 63.805 62.300 0.076 0.000 1.049 317 V CB -0.657 31.202 31.823 0.060 0.000 0.662 317 V HN 0.461 nan 8.190 nan 0.000 0.455 318 L N 0.743 122.073 121.223 0.178 0.000 1.952 318 L HA -0.251 4.090 4.340 0.002 0.000 0.231 318 L C 2.878 180.008 176.870 0.433 0.000 1.088 318 L CA 3.363 58.399 54.840 0.327 0.000 0.802 318 L CB -1.127 41.091 42.059 0.265 0.000 0.903 318 L HN 0.638 nan 8.230 nan 0.000 0.439 319 T N -3.969 110.824 114.554 0.397 0.000 3.007 319 T HA -0.138 4.213 4.350 0.002 0.000 0.270 319 T C 2.069 176.847 174.700 0.129 0.000 1.107 319 T CA 1.187 63.480 62.100 0.323 0.000 1.118 319 T CB -0.623 68.431 68.868 0.311 0.000 0.889 319 T HN 0.413 nan 8.240 nan 0.000 0.506 320 S N 1.402 117.165 115.700 0.106 0.000 2.353 320 S HA -0.127 4.344 4.470 0.002 0.000 0.222 320 S C 1.954 176.574 174.600 0.033 0.000 1.035 320 S CA 1.288 59.523 58.200 0.058 0.000 1.025 320 S CB -0.790 62.437 63.200 0.045 0.000 0.902 320 S HN 0.621 nan 8.310 nan 0.000 0.440 321 I N 0.843 121.427 120.570 0.024 0.000 2.267 321 I HA -0.348 3.824 4.170 0.002 0.000 0.239 321 I C 2.081 178.172 176.117 -0.044 0.000 0.984 321 I CA 2.299 63.583 61.300 -0.027 0.000 1.272 321 I CB -0.419 37.528 38.000 -0.088 0.000 0.976 321 I HN 0.497 nan 8.210 nan 0.000 0.407 322 L N -4.177 116.984 121.223 -0.102 0.000 2.653 322 L HA 0.191 4.532 4.340 0.002 0.000 0.230 322 L C 2.191 179.118 176.870 0.096 0.000 1.055 322 L CA 0.935 55.798 54.840 0.039 0.000 0.880 322 L CB -1.520 40.445 42.059 -0.157 0.000 1.195 322 L HN 0.066 nan 8.230 nan 0.000 0.492 323 H N 1.537 120.606 119.070 -0.001 0.000 2.518 323 H HA -0.105 4.453 4.556 0.002 0.000 0.294 323 H C 2.080 177.427 175.328 0.031 0.000 1.083 323 H CA 1.955 58.036 56.048 0.054 0.000 1.264 323 H CB 0.379 30.124 29.762 -0.029 0.000 1.370 323 H HN 0.468 nan 8.280 nan 0.000 0.560 324 R N -0.904 119.683 120.500 0.144 0.000 2.146 324 R HA -0.009 4.332 4.340 0.002 0.000 0.206 324 R C 2.073 178.362 176.300 -0.019 0.000 1.049 324 R CA 0.945 57.084 56.100 0.065 0.000 1.029 324 R CB 0.294 30.610 30.300 0.027 0.000 0.949 324 R HN 0.138 nan 8.270 nan 0.000 0.471 325 T N -0.027 114.487 114.554 -0.066 0.000 2.612 325 T HA -0.097 4.255 4.350 0.002 0.000 0.259 325 T C 0.063 174.543 174.700 -0.367 0.000 1.065 325 T CA 1.253 63.186 62.100 -0.278 0.000 1.167 325 T CB -0.340 68.266 68.868 -0.437 0.000 0.863 325 T HN 0.143 nan 8.240 nan 0.000 0.407 326 Y N 1.989 122.221 120.300 -0.114 0.000 2.383 326 Y HA 0.317 4.868 4.550 0.002 0.000 0.344 326 Y C -1.606 174.218 175.900 -0.126 0.000 0.986 326 Y CA -2.894 55.126 58.100 -0.133 0.000 1.175 326 Y CB 0.018 38.365 38.460 -0.190 0.000 1.152 326 Y HN 0.104 nan 8.280 nan 0.000 0.511 327 P HA -0.242 nan 4.420 nan 0.000 0.231 327 P C 0.473 177.768 177.300 -0.008 0.000 0.994 327 P CA 1.534 64.630 63.100 -0.006 0.000 1.035 327 P CB 0.141 31.833 31.700 -0.014 0.000 0.646 328 G N -0.722 108.072 108.800 -0.010 0.000 4.332 328 G HA2 0.330 4.291 3.960 0.002 0.000 0.321 328 G HA3 0.330 4.291 3.960 0.002 0.000 0.321 328 G C -1.527 173.363 174.900 -0.015 0.000 1.439 328 G CA -0.220 44.923 45.100 0.072 0.000 0.900 328 G HN 0.108 nan 8.290 nan 0.000 0.515 329 D N 1.432 121.668 120.400 -0.273 0.000 2.456 329 D HA 0.220 4.861 4.640 0.002 0.000 0.219 329 D C 0.571 176.691 176.300 -0.301 0.000 1.126 329 D CA -0.620 53.222 54.000 -0.262 0.000 0.890 329 D CB 1.841 42.469 40.800 -0.286 0.000 1.025 329 D HN 0.115 nan 8.370 nan 0.000 0.511 330 D N 1.444 121.847 120.400 0.004 0.000 2.172 330 D HA -0.200 4.441 4.640 0.002 0.000 0.196 330 D C 1.449 177.771 176.300 0.037 0.000 0.999 330 D CA 1.154 55.243 54.000 0.148 0.000 0.856 330 D CB 0.245 41.115 40.800 0.117 0.000 0.934 330 D HN 0.535 nan 8.370 nan 0.000 0.453 331 E N -0.302 119.874 120.200 -0.039 0.000 2.150 331 E HA -0.130 4.221 4.350 0.002 0.000 0.193 331 E C 2.046 178.560 176.600 -0.143 0.000 0.985 331 E CA 0.124 56.493 56.400 -0.052 0.000 0.814 331 E CB -0.019 29.654 29.700 -0.045 0.000 0.752 331 E HN 0.145 nan 8.360 nan 0.000 0.466 332 L N 1.190 122.260 121.223 -0.255 0.000 1.973 332 L HA -0.197 4.144 4.340 0.002 0.000 0.208 332 L C 2.236 178.964 176.870 -0.236 0.000 1.073 332 L CA 1.873 56.500 54.840 -0.356 0.000 0.746 332 L CB -0.676 41.085 42.059 -0.497 0.000 0.891 332 L HN 0.170 nan 8.230 nan 0.000 0.433 333 H N -1.168 117.863 119.070 -0.065 0.000 2.292 333 H HA -0.211 4.346 4.556 0.002 0.000 0.292 333 H C 2.496 177.901 175.328 0.129 0.000 1.100 333 H CA 1.833 57.910 56.048 0.048 0.000 1.238 333 H CB -0.955 28.825 29.762 0.029 0.000 1.355 333 H HN 0.471 nan 8.280 nan 0.000 0.484 334 S N 0.505 116.310 115.700 0.175 0.000 2.370 334 S HA -0.157 4.314 4.470 0.002 0.000 0.226 334 S C 2.001 176.667 174.600 0.111 0.000 1.033 334 S CA 1.632 59.913 58.200 0.135 0.000 1.011 334 S CB 0.010 63.271 63.200 0.103 0.000 0.852 334 S HN 0.385 nan 8.310 nan 0.000 0.457 335 K N 0.077 120.478 120.400 0.000 0.000 2.288 335 K HA -0.003 4.318 4.320 0.002 0.000 0.201 335 K C 1.880 178.461 176.600 -0.032 0.000 1.048 335 K CA 0.930 57.141 56.287 -0.126 0.000 0.956 335 K CB -0.271 31.757 32.500 -0.786 0.000 0.746 335 K HN 0.642 nan 8.250 nan 0.000 0.461 336 W N 2.425 123.635 121.300 -0.151 0.000 2.354 336 W HA -0.223 4.438 4.660 0.002 0.000 0.315 336 W C 1.016 177.556 176.519 0.036 0.000 1.206 336 W CA 1.295 58.599 57.345 -0.068 0.000 1.290 336 W CB -0.186 29.243 29.460 -0.052 0.000 1.152 336 W HN 0.104 nan 8.180 nan 0.000 0.489 337 N N 1.366 120.046 118.700 -0.034 0.000 2.007 337 N HA -0.257 4.485 4.740 0.002 0.000 0.197 337 N C 1.731 177.169 175.510 -0.121 0.000 1.050 337 N CA 2.560 55.527 53.050 -0.138 0.000 0.856 337 N CB -1.289 37.215 38.487 0.028 0.000 1.050 337 N HN 0.282 nan 8.380 nan 0.000 0.423 338 I N 0.710 121.294 120.570 0.023 0.000 2.367 338 I HA -0.274 3.898 4.170 0.002 0.000 0.256 338 I C 2.192 178.321 176.117 0.021 0.000 1.132 338 I CA 0.786 62.122 61.300 0.060 0.000 1.397 338 I CB -0.288 37.835 38.000 0.206 0.000 1.074 338 I HN 0.099 nan 8.210 nan 0.000 0.435 339 L N 0.569 121.799 121.223 0.011 0.000 2.022 339 L HA -0.108 4.233 4.340 0.002 0.000 0.204 339 L C 2.683 179.440 176.870 -0.189 0.000 1.076 339 L CA 1.749 56.574 54.840 -0.025 0.000 0.749 339 L CB -0.782 41.271 42.059 -0.010 0.000 0.903 339 L HN 0.252 nan 8.230 nan 0.000 0.439 340 C N 0.232 119.271 119.300 -0.435 0.000 2.363 340 C HA -0.227 4.235 4.460 0.002 0.000 0.274 340 C C 2.500 177.363 174.990 -0.213 0.000 1.183 340 C CA 0.886 59.665 59.018 -0.398 0.000 1.771 340 C CB -1.280 26.131 27.740 -0.548 0.000 2.059 340 C HN 0.617 nan 8.230 nan 0.000 0.455 341 E N 1.149 121.236 120.200 -0.188 0.000 2.081 341 E HA -0.269 4.082 4.350 0.002 0.000 0.235 341 E C 2.060 178.554 176.600 -0.177 0.000 1.043 341 E CA 1.686 58.000 56.400 -0.143 0.000 0.924 341 E CB -0.529 29.098 29.700 -0.121 0.000 0.821 341 E HN 0.572 nan 8.360 nan 0.000 0.517 342 K N 0.361 120.600 120.400 -0.269 0.000 2.173 342 K HA -0.152 4.169 4.320 0.002 0.000 0.207 342 K C 2.284 178.731 176.600 -0.254 0.000 1.046 342 K CA 0.938 56.910 56.287 -0.525 0.000 0.929 342 K CB -0.619 31.217 32.500 -1.107 0.000 0.720 342 K HN 0.341 nan 8.250 nan 0.000 0.453 343 I N 0.721 121.248 120.570 -0.072 0.000 2.133 343 I HA -0.246 3.925 4.170 0.002 0.000 0.238 343 I C 2.556 178.683 176.117 0.015 0.000 1.074 343 I CA 1.104 62.423 61.300 0.032 0.000 1.342 343 I CB -0.252 37.737 38.000 -0.019 0.000 1.053 343 I HN 0.140 nan 8.210 nan 0.000 0.404 344 K N 0.997 121.384 120.400 -0.022 0.000 2.281 344 K HA -0.142 4.180 4.320 0.002 0.000 0.203 344 K C 1.763 178.388 176.600 0.042 0.000 1.046 344 K CA 1.188 57.486 56.287 0.018 0.000 0.938 344 K CB -0.290 32.207 32.500 -0.005 0.000 0.737 344 K HN 0.420 nan 8.250 nan 0.000 0.458 345 G N 0.965 109.763 108.800 -0.004 0.000 2.807 345 G HA2 -0.033 3.928 3.960 0.002 0.000 0.207 345 G HA3 -0.033 3.928 3.960 0.002 0.000 0.207 345 G C 0.836 175.774 174.900 0.063 0.000 1.151 345 G CA 0.554 45.652 45.100 -0.003 0.000 0.800 345 G HN 0.506 nan 8.290 nan 0.000 0.523 346 I N -4.485 116.160 120.570 0.125 0.000 3.186 346 I HA 0.428 4.600 4.170 0.002 0.000 0.317 346 I C -0.448 175.864 176.117 0.325 0.000 1.476 346 I CA -0.706 60.716 61.300 0.203 0.000 0.868 346 I CB -0.037 38.087 38.000 0.208 0.000 1.732 346 I HN -0.201 nan 8.210 nan 0.000 0.659 347 M N 0.000 119.798 119.600 0.330 0.000 2.572 347 M HA 0.000 4.481 4.480 0.002 0.000 0.227 347 M CA 0.000 55.604 55.300 0.507 0.000 0.988 347 M CB 0.000 32.758 32.600 0.262 0.000 1.302 347 M HN 0.000 nan 8.290 nan 0.000 0.411