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 3iqh_1_X DATA FIRST_RESID 2 DATA SEQUENCE AIYADNSYSI GNTPLVRLKH FGHNGNVVVK IEGRNPSYSV XCRIGANMVW DATA SEQUENCE QAEKDGTLTK GKEIVDATSG NTGIALAYVA AARGYKITLT MPETMSLERK DATA SEQUENCE RLLCGLGVNL VLTEGAKGMK GAIAKAEEIV ASDPSRYVML KQFENPANPQ DATA SEQUENCE IHRETTGPEI WKDTDGKVDV VVAGVGTGGS ITGISRAIKL DFGKQITSVA DATA SEQUENCE VEPVESPVIS QTLAGEEVKP GPHKIQGIGA GFIPKNLDLS IIDRVETVDS DATA SEQUENCE DTALATARRL MAEEGILAGI SSGAAVAAAD RLAKLPEFAD KLIVVILPSA DATA SEQUENCE SERYLSTALF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.339 177.584 -0.408 0.000 1.274 2 A CA 0.000 51.865 52.037 -0.286 0.000 0.836 2 A CB 0.000 18.822 19.000 -0.297 0.000 0.831 3 I N 1.117 121.474 120.570 -0.355 0.000 2.362 3 I HA 0.409 4.583 4.170 0.008 0.000 0.289 3 I C -1.200 174.736 176.117 -0.303 0.000 0.994 3 I CA -0.435 60.694 61.300 -0.285 0.000 1.158 3 I CB 1.200 39.126 38.000 -0.123 0.000 1.315 3 I HN 0.547 nan 8.210 nan 0.000 0.451 4 Y N 4.140 124.456 120.300 0.027 0.000 2.359 4 Y HA 0.226 4.781 4.550 0.008 0.000 0.330 4 Y C 1.342 177.274 175.900 0.053 0.000 1.143 4 Y CA -0.194 57.936 58.100 0.051 0.000 1.318 4 Y CB 1.014 39.565 38.460 0.152 0.000 1.234 4 Y HN 0.678 nan 8.280 nan 0.000 0.522 5 A N 1.860 124.761 122.820 0.135 0.000 2.015 5 A HA -0.032 4.293 4.320 0.008 0.000 0.219 5 A C 0.240 177.973 177.584 0.248 0.000 1.163 5 A CA 1.835 53.927 52.037 0.092 0.000 0.646 5 A CB -0.650 18.299 19.000 -0.085 0.000 0.806 5 A HN 0.874 nan 8.150 nan 0.000 0.448 6 D N -5.153 115.514 120.400 0.444 0.000 2.665 6 D HA 0.201 4.846 4.640 0.008 0.000 0.287 6 D C 0.073 176.596 176.300 0.371 0.000 1.266 6 D CA -0.539 53.675 54.000 0.358 0.000 0.830 6 D CB -0.024 40.964 40.800 0.313 0.000 1.356 6 D HN -0.186 nan 8.370 nan 0.000 0.437 7 N N -0.540 118.322 118.700 0.270 0.000 2.309 7 N HA -0.151 4.594 4.740 0.008 0.000 0.182 7 N C 1.568 177.236 175.510 0.263 0.000 1.018 7 N CA 1.627 54.807 53.050 0.217 0.000 0.876 7 N CB -0.199 38.391 38.487 0.172 0.000 0.972 7 N HN 0.465 nan 8.380 nan 0.000 0.434 8 S N -0.865 115.019 115.700 0.306 0.000 2.383 8 S HA -0.180 4.294 4.470 0.008 0.000 0.229 8 S C 1.746 176.475 174.600 0.216 0.000 1.030 8 S CA 0.890 59.194 58.200 0.174 0.000 1.002 8 S CB -0.837 62.299 63.200 -0.107 0.000 0.829 8 S HN 0.405 nan 8.310 nan 0.000 0.467 9 Y N 2.715 123.230 120.300 0.358 0.000 2.571 9 Y HA 0.120 4.675 4.550 0.008 0.000 0.294 9 Y C 2.779 178.502 175.900 -0.294 0.000 1.141 9 Y CA 0.610 58.861 58.100 0.251 0.000 1.308 9 Y CB -0.363 38.251 38.460 0.256 0.000 1.002 9 Y HN 0.540 nan 8.280 nan 0.000 0.551 10 S N 0.388 115.860 115.700 -0.381 0.000 2.631 10 S HA 0.072 4.547 4.470 0.008 0.000 0.217 10 S C 0.618 174.975 174.600 -0.406 0.000 0.958 10 S CA -0.559 57.098 58.200 -0.905 0.000 0.920 10 S CB -1.663 61.215 63.200 -0.537 0.000 0.776 10 S HN 0.373 nan 8.310 nan 0.000 0.517 11 I N -0.222 120.239 120.570 -0.182 0.000 2.872 11 I HA 0.570 4.745 4.170 0.008 0.000 0.291 11 I C 1.192 177.267 176.117 -0.070 0.000 1.216 11 I CA 0.256 61.493 61.300 -0.105 0.000 1.424 11 I CB -0.630 37.343 38.000 -0.046 0.000 1.351 11 I HN 0.410 nan 8.210 nan 0.000 0.592 12 G N 4.148 112.914 108.800 -0.057 0.000 2.542 12 G HA2 -0.327 3.637 3.960 0.008 0.000 0.235 12 G HA3 -0.327 3.637 3.960 0.008 0.000 0.235 12 G C 0.095 174.998 174.900 0.004 0.000 1.286 12 G CA 0.156 45.252 45.100 -0.007 0.000 0.904 12 G HN 1.317 nan 8.290 nan 0.000 0.577 13 N N -0.053 118.669 118.700 0.038 0.000 2.727 13 N HA -0.179 4.566 4.740 0.008 0.000 0.249 13 N C 0.412 175.941 175.510 0.032 0.000 1.048 13 N CA 1.336 54.414 53.050 0.047 0.000 0.714 13 N CB -1.146 37.381 38.487 0.067 0.000 0.959 13 N HN 1.353 nan 8.380 nan 0.000 0.544 14 T N -1.943 112.627 114.554 0.026 0.000 2.910 14 T HA 0.539 4.893 4.350 0.008 0.000 0.293 14 T C -2.098 172.613 174.700 0.020 0.000 1.015 14 T CA -1.483 60.628 62.100 0.019 0.000 1.094 14 T CB 1.958 70.836 68.868 0.017 0.000 0.968 14 T HN -0.088 nan 8.240 nan 0.000 0.521 15 P HA 0.425 nan 4.420 nan 0.000 0.279 15 P C -0.848 176.453 177.300 0.002 0.000 1.252 15 P CA -0.816 62.290 63.100 0.011 0.000 0.811 15 P CB 0.886 32.594 31.700 0.013 0.000 1.035 16 L N 1.442 122.661 121.223 -0.005 0.000 2.295 16 L HA 0.492 4.837 4.340 0.008 0.000 0.285 16 L C -0.207 176.653 176.870 -0.017 0.000 1.035 16 L CA -1.010 53.821 54.840 -0.015 0.000 0.806 16 L CB 1.723 43.768 42.059 -0.024 0.000 1.214 16 L HN 0.080 nan 8.230 nan 0.000 0.426 17 V N 3.536 123.438 119.914 -0.020 0.000 2.531 17 V HA 0.382 4.507 4.120 0.008 0.000 0.301 17 V C 0.060 176.139 176.094 -0.026 0.000 1.034 17 V CA -0.748 61.541 62.300 -0.018 0.000 0.865 17 V CB 1.974 33.791 31.823 -0.010 0.000 0.995 17 V HN 0.697 nan 8.190 nan 0.000 0.424 18 R N 4.202 124.687 120.500 -0.026 0.000 2.389 18 R HA 0.448 4.792 4.340 0.008 0.000 0.295 18 R C -0.689 175.598 176.300 -0.022 0.000 1.075 18 R CA -0.372 55.711 56.100 -0.028 0.000 1.005 18 R CB 0.419 30.698 30.300 -0.034 0.000 0.987 18 R HN 0.671 nan 8.270 nan 0.000 0.452 19 L N 5.298 126.516 121.223 -0.008 0.000 2.371 19 L HA 0.156 4.501 4.340 0.008 0.000 0.272 19 L C 1.219 178.084 176.870 -0.009 0.000 1.124 19 L CA -0.031 54.828 54.840 0.032 0.000 0.816 19 L CB 1.205 43.332 42.059 0.113 0.000 1.129 19 L HN 0.728 nan 8.230 nan 0.000 0.448 20 K N 0.746 121.083 120.400 -0.105 0.000 2.276 20 K HA 0.066 4.391 4.320 0.008 0.000 0.198 20 K C 0.938 177.311 176.600 -0.378 0.000 1.052 20 K CA 0.477 56.575 56.287 -0.315 0.000 0.984 20 K CB 0.350 32.539 32.500 -0.518 0.000 0.836 20 K HN 0.573 nan 8.250 nan 0.000 0.490 21 H N -1.038 118.076 119.070 0.073 0.000 2.542 21 H HA 0.231 4.793 4.556 0.009 0.000 0.283 21 H C -0.519 174.607 175.328 -0.337 0.000 1.059 21 H CA 0.069 56.048 56.048 -0.115 0.000 1.162 21 H CB 0.124 29.777 29.762 -0.182 0.000 1.539 21 H HN -0.038 nan 8.280 nan 0.000 0.543 22 F N -0.113 119.870 119.950 0.055 0.000 2.620 22 F HA 0.507 5.039 4.527 0.008 0.000 0.320 22 F C 0.999 176.813 175.800 0.024 0.000 1.069 22 F CA -0.097 57.926 58.000 0.039 0.000 0.953 22 F CB 1.872 40.883 39.000 0.018 0.000 1.322 22 F HN 0.227 nan 8.300 nan 0.000 0.479 23 G N 0.919 109.855 108.800 0.227 0.000 2.760 23 G HA2 -0.027 3.938 3.960 0.008 0.000 0.246 23 G HA3 -0.027 3.938 3.960 0.008 0.000 0.246 23 G C -1.910 173.093 174.900 0.171 0.000 1.359 23 G CA -0.623 44.572 45.100 0.158 0.000 0.861 23 G HN 1.180 nan 8.290 nan 0.000 0.541 24 H N 0.827 119.927 119.070 0.049 0.000 2.589 24 H HA 0.572 5.133 4.556 0.009 0.000 0.335 24 H C 0.884 176.228 175.328 0.027 0.000 1.019 24 H CA -0.025 56.045 56.048 0.036 0.000 1.213 24 H CB 0.383 30.171 29.762 0.043 0.000 1.472 24 H HN 0.769 nan 8.280 nan 0.000 0.508 25 N N 3.864 122.360 118.700 -0.341 0.000 2.727 25 N HA -0.168 4.577 4.740 0.008 0.000 0.249 25 N C 0.902 176.315 175.510 -0.162 0.000 1.048 25 N CA 1.630 54.489 53.050 -0.319 0.000 0.714 25 N CB -1.393 36.785 38.487 -0.515 0.000 0.959 25 N HN 1.184 nan 8.380 nan 0.000 0.544 26 G N -0.088 108.661 108.800 -0.086 0.000 2.153 26 G HA2 -0.403 3.562 3.960 0.008 0.000 0.252 26 G HA3 -0.403 3.562 3.960 0.008 0.000 0.252 26 G C 0.847 175.725 174.900 -0.037 0.000 0.994 26 G CA 0.661 45.729 45.100 -0.053 0.000 0.698 26 G HN 0.762 nan 8.290 nan 0.000 0.521 27 N N -0.424 118.263 118.700 -0.022 0.000 2.521 27 N HA 0.123 4.868 4.740 0.008 0.000 0.188 27 N C 0.441 175.951 175.510 -0.000 0.000 1.146 27 N CA 0.952 54.001 53.050 -0.001 0.000 0.893 27 N CB 0.172 38.679 38.487 0.035 0.000 0.975 27 N HN 0.431 nan 8.380 nan 0.000 0.451 28 V N 1.674 121.590 119.914 0.004 0.000 2.384 28 V HA 0.449 4.574 4.120 0.008 0.000 0.287 28 V C -0.084 175.994 176.094 -0.027 0.000 1.020 28 V CA -1.029 61.263 62.300 -0.012 0.000 0.850 28 V CB 1.416 33.245 31.823 0.010 0.000 0.987 28 V HN 0.185 nan 8.190 nan 0.000 0.436 29 V N 3.887 123.774 119.914 -0.044 0.000 2.823 29 V HA 0.932 5.057 4.120 0.008 0.000 0.312 29 V C -0.405 175.654 176.094 -0.058 0.000 1.072 29 V CA -0.857 61.415 62.300 -0.046 0.000 0.937 29 V CB 1.928 33.726 31.823 -0.041 0.000 1.013 29 V HN 0.782 nan 8.190 nan 0.000 0.430 30 V N 0.855 120.735 119.914 -0.057 0.000 2.628 30 V HA 0.716 4.841 4.120 0.008 0.000 0.306 30 V C -0.382 175.688 176.094 -0.040 0.000 1.045 30 V CA -0.865 61.397 62.300 -0.063 0.000 0.905 30 V CB 1.602 33.373 31.823 -0.086 0.000 0.997 30 V HN 1.137 nan 8.190 nan 0.000 0.436 31 K N 4.242 124.621 120.400 -0.034 0.000 2.263 31 K HA 0.594 4.919 4.320 0.008 0.000 0.272 31 K C -0.726 175.869 176.600 -0.009 0.000 1.033 31 K CA -0.696 55.582 56.287 -0.015 0.000 0.884 31 K CB 1.171 33.666 32.500 -0.008 0.000 1.107 31 K HN 0.852 nan 8.250 nan 0.000 0.460 32 I N 5.383 125.954 120.570 0.002 0.000 2.241 32 I HA 0.045 4.220 4.170 0.008 0.000 0.294 32 I C 0.766 176.896 176.117 0.023 0.000 1.145 32 I CA -0.262 61.046 61.300 0.013 0.000 1.261 32 I CB 0.689 38.701 38.000 0.019 0.000 1.475 32 I HN 0.635 nan 8.210 nan 0.000 0.533 33 E N 3.818 124.033 120.200 0.024 0.000 2.482 33 E HA -0.039 4.316 4.350 0.008 0.000 0.196 33 E C 2.072 178.692 176.600 0.035 0.000 1.047 33 E CA 0.307 56.723 56.400 0.026 0.000 0.869 33 E CB 0.271 29.990 29.700 0.031 0.000 0.836 33 E HN 0.812 nan 8.360 nan 0.000 0.520 34 G N 1.269 110.109 108.800 0.066 0.000 2.479 34 G HA2 -0.249 3.716 3.960 0.008 0.000 0.220 34 G HA3 -0.249 3.716 3.960 0.008 0.000 0.220 34 G C 1.096 176.071 174.900 0.124 0.000 1.115 34 G CA 0.011 45.182 45.100 0.119 0.000 0.757 34 G HN 0.135 nan 8.290 nan 0.000 0.560 35 R N 1.410 121.943 120.500 0.056 0.000 3.266 35 R HA 0.283 4.628 4.340 0.008 0.000 0.224 35 R C -0.581 175.647 176.300 -0.119 0.000 1.525 35 R CA -0.164 55.943 56.100 0.012 0.000 1.364 35 R CB -0.161 30.161 30.300 0.037 0.000 1.276 35 R HN 0.125 nan 8.270 nan 0.000 0.660 36 N N 0.032 118.549 118.700 -0.304 0.000 2.732 36 N HA 0.222 4.967 4.740 0.008 0.000 0.259 36 N C -2.208 172.882 175.510 -0.702 0.000 1.402 36 N CA -1.860 50.967 53.050 -0.370 0.000 0.829 36 N CB 2.206 40.553 38.487 -0.234 0.000 1.495 36 N HN -0.107 nan 8.380 nan 0.000 0.511 37 P HA -0.109 nan 4.420 nan 0.000 0.216 37 P C 0.714 177.444 177.300 -0.951 0.000 1.150 37 P CA 1.729 64.343 63.100 -0.810 0.000 0.843 37 P CB 0.198 31.327 31.700 -0.953 0.000 0.787 38 S N -3.527 111.680 115.700 -0.822 0.000 2.651 38 S HA 0.202 4.677 4.470 0.008 0.000 0.246 38 S C -0.201 174.336 174.600 -0.105 0.000 1.039 38 S CA -0.753 57.230 58.200 -0.362 0.000 1.013 38 S CB -1.000 62.111 63.200 -0.148 0.000 0.861 38 S HN 0.085 nan 8.310 nan 0.000 0.485 39 Y N 0.694 120.922 120.300 -0.120 0.000 4.569 39 Y HA -0.243 4.312 4.550 0.009 0.000 0.237 39 Y C 0.551 176.439 175.900 -0.020 0.000 1.090 39 Y CA 0.607 58.672 58.100 -0.058 0.000 2.052 39 Y CB -2.504 35.927 38.460 -0.049 0.000 1.621 39 Y HN 0.808 nan 8.280 nan 0.000 0.682 40 S N -2.597 113.116 115.700 0.021 0.000 2.638 40 S HA 0.773 5.248 4.470 0.008 0.000 0.274 40 S C -0.210 174.400 174.600 0.016 0.000 1.157 40 S CA -0.507 57.721 58.200 0.046 0.000 0.826 40 S CB 1.524 64.765 63.200 0.068 0.000 1.139 40 S HN 0.576 nan 8.310 nan 0.000 0.474 44 R N 2.047 122.484 120.500 -0.105 0.000 2.081 44 R HA -0.059 4.286 4.340 0.008 0.000 0.235 44 R C 2.032 178.155 176.300 -0.296 0.000 1.131 44 R CA 2.122 58.102 56.100 -0.200 0.000 0.960 44 R CB -0.399 29.768 30.300 -0.221 0.000 0.856 44 R HN 0.824 nan 8.270 nan 0.000 0.436 45 I N -2.578 117.842 120.570 -0.248 0.000 2.500 45 I HA 0.126 4.301 4.170 0.008 0.000 0.252 45 I C 2.152 178.103 176.117 -0.276 0.000 1.142 45 I CA 1.401 62.552 61.300 -0.248 0.000 1.451 45 I CB -0.637 37.266 38.000 -0.163 0.000 1.093 45 I HN 0.010 nan 8.210 nan 0.000 0.430 46 G N 1.331 109.974 108.800 -0.261 0.000 2.491 46 G HA2 -0.288 3.677 3.960 0.008 0.000 0.218 46 G HA3 -0.288 3.677 3.960 0.008 0.000 0.218 46 G C 1.788 176.371 174.900 -0.530 0.000 1.180 46 G CA 1.273 46.174 45.100 -0.333 0.000 0.774 46 G HN 0.596 nan 8.290 nan 0.000 0.562 47 A N 1.017 123.434 122.820 -0.672 0.000 1.858 47 A HA -0.132 4.193 4.320 0.008 0.000 0.216 47 A C 2.229 178.956 177.584 -1.429 0.000 1.190 47 A CA 2.231 53.528 52.037 -1.234 0.000 0.617 47 A CB -0.670 17.508 19.000 -1.371 0.000 0.827 47 A HN 0.437 nan 8.150 nan 0.000 0.443 48 N N -0.885 117.302 118.700 -0.855 0.000 2.270 48 N HA -0.036 4.709 4.740 0.008 0.000 0.181 48 N C 1.765 177.155 175.510 -0.200 0.000 1.016 48 N CA 1.553 54.387 53.050 -0.360 0.000 0.870 48 N CB -0.303 38.109 38.487 -0.125 0.000 0.979 48 N HN 0.510 nan 8.380 nan 0.000 0.431 49 M N -0.859 118.589 119.600 -0.254 0.000 2.175 49 M HA -0.116 4.369 4.480 0.008 0.000 0.264 49 M C 1.822 178.017 176.300 -0.174 0.000 1.063 49 M CA 0.943 56.140 55.300 -0.171 0.000 1.119 49 M CB -0.096 32.403 32.600 -0.169 0.000 1.377 49 M HN 0.005 nan 8.290 nan 0.000 0.415 50 V N -0.706 119.041 119.914 -0.278 0.000 2.307 50 V HA -0.248 3.877 4.120 0.008 0.000 0.245 50 V C 2.075 178.137 176.094 -0.053 0.000 1.045 50 V CA 1.688 63.839 62.300 -0.250 0.000 1.024 50 V CB -0.723 30.890 31.823 -0.350 0.000 0.651 50 V HN 0.548 nan 8.190 nan 0.000 0.449 51 W N -0.050 121.183 121.300 -0.112 0.000 2.338 51 W HA -0.133 4.532 4.660 0.009 0.000 0.304 51 W C 2.617 179.109 176.519 -0.044 0.000 1.212 51 W CA 1.054 58.358 57.345 -0.070 0.000 1.264 51 W CB -1.209 28.204 29.460 -0.079 0.000 1.142 51 W HN 0.287 nan 8.180 nan 0.000 0.512 52 Q N -0.307 119.597 119.800 0.174 0.000 2.119 52 Q HA -0.072 4.273 4.340 0.008 0.000 0.201 52 Q C 2.360 178.390 176.000 0.050 0.000 0.972 52 Q CA 1.788 57.647 55.803 0.093 0.000 0.847 52 Q CB -0.805 27.965 28.738 0.053 0.000 0.903 52 Q HN 0.243 nan 8.270 nan 0.000 0.433 53 A N 0.948 123.778 122.820 0.016 0.000 1.969 53 A HA -0.182 4.142 4.320 0.008 0.000 0.218 53 A C 1.922 179.515 177.584 0.015 0.000 1.169 53 A CA 1.302 53.333 52.037 -0.010 0.000 0.635 53 A CB -0.305 18.656 19.000 -0.065 0.000 0.810 53 A HN 0.381 nan 8.150 nan 0.000 0.445 54 E N 0.048 120.279 120.200 0.051 0.000 2.031 54 E HA -0.192 4.163 4.350 0.008 0.000 0.193 54 E C 2.007 178.652 176.600 0.075 0.000 0.994 54 E CA 1.446 57.901 56.400 0.093 0.000 0.800 54 E CB -0.176 29.620 29.700 0.161 0.000 0.752 54 E HN 0.565 nan 8.360 nan 0.000 0.447 55 K N 0.734 121.178 120.400 0.074 0.000 2.097 55 K HA -0.153 4.171 4.320 0.008 0.000 0.206 55 K C 1.594 178.216 176.600 0.037 0.000 1.049 55 K CA 1.524 57.842 56.287 0.053 0.000 0.933 55 K CB -0.060 32.471 32.500 0.052 0.000 0.717 55 K HN 0.211 nan 8.250 nan 0.000 0.442 56 D N -1.321 119.099 120.400 0.034 0.000 2.339 56 D HA 0.034 4.679 4.640 0.008 0.000 0.217 56 D C 0.992 177.304 176.300 0.021 0.000 1.050 56 D CA 0.673 54.687 54.000 0.023 0.000 0.856 56 D CB 0.408 41.218 40.800 0.018 0.000 0.922 56 D HN 0.231 nan 8.370 nan 0.000 0.518 57 G N -0.040 108.775 108.800 0.026 0.000 2.157 57 G HA2 -0.340 3.625 3.960 0.008 0.000 0.248 57 G HA3 -0.340 3.625 3.960 0.008 0.000 0.248 57 G C 1.138 176.049 174.900 0.019 0.000 0.979 57 G CA 0.858 45.973 45.100 0.026 0.000 0.650 57 G HN 0.592 nan 8.290 nan 0.000 0.529 58 T N -2.436 112.125 114.554 0.011 0.000 3.067 58 T HA 0.486 4.841 4.350 0.008 0.000 0.261 58 T C 0.781 175.476 174.700 -0.009 0.000 1.110 58 T CA 1.155 63.255 62.100 0.000 0.000 1.113 58 T CB 0.530 69.395 68.868 -0.006 0.000 0.917 58 T HN 0.928 nan 8.240 nan 0.000 0.499 59 L N 2.896 124.114 121.223 -0.009 0.000 2.349 59 L HA 0.653 4.998 4.340 0.008 0.000 0.278 59 L C -0.402 176.513 176.870 0.076 0.000 0.996 59 L CA -0.214 54.613 54.840 -0.021 0.000 0.825 59 L CB 1.784 43.752 42.059 -0.151 0.000 1.243 59 L HN 0.396 nan 8.230 nan 0.000 0.412 60 T N 0.965 115.593 114.554 0.123 0.000 2.901 60 T HA 0.450 4.804 4.350 0.008 0.000 0.293 60 T C -0.276 174.554 174.700 0.216 0.000 1.084 60 T CA -1.036 61.153 62.100 0.148 0.000 1.008 60 T CB 1.244 70.156 68.868 0.073 0.000 1.170 60 T HN 0.608 nan 8.240 nan 0.000 0.509 61 K N 0.100 120.578 120.400 0.130 0.000 2.550 61 K HA 0.286 4.611 4.320 0.008 0.000 0.280 61 K C 1.535 178.166 176.600 0.051 0.000 0.987 61 K CA 1.710 58.024 56.287 0.045 0.000 1.048 61 K CB -0.569 31.923 32.500 -0.013 0.000 0.879 61 K HN 1.116 nan 8.250 nan 0.000 0.491 62 G N 3.084 111.908 108.800 0.040 0.000 2.363 62 G HA2 -0.337 3.627 3.960 0.008 0.000 0.238 62 G HA3 -0.337 3.627 3.960 0.008 0.000 0.238 62 G C 0.190 175.122 174.900 0.053 0.000 1.062 62 G CA 0.395 45.515 45.100 0.032 0.000 0.629 62 G HN 0.629 nan 8.290 nan 0.000 0.514 63 K N 1.510 121.963 120.400 0.088 0.000 2.380 63 K HA 0.400 4.725 4.320 0.008 0.000 0.267 63 K C 0.236 176.909 176.600 0.121 0.000 0.990 63 K CA 0.433 56.755 56.287 0.057 0.000 0.946 63 K CB 0.362 32.892 32.500 0.050 0.000 0.937 63 K HN 0.461 nan 8.250 nan 0.000 0.491 64 E N 3.209 123.457 120.200 0.080 0.000 2.199 64 E HA 0.255 4.610 4.350 0.008 0.000 0.269 64 E C -1.008 175.687 176.600 0.158 0.000 0.899 64 E CA -0.694 55.804 56.400 0.164 0.000 0.772 64 E CB 0.998 30.845 29.700 0.246 0.000 1.155 64 E HN 0.427 nan 8.360 nan 0.000 0.408 65 I N 3.741 124.356 120.570 0.075 0.000 2.474 65 I HA 0.225 4.400 4.170 0.008 0.000 0.287 65 I C -0.619 175.511 176.117 0.022 0.000 1.048 65 I CA -0.623 60.679 61.300 0.002 0.000 1.383 65 I CB 1.304 39.251 38.000 -0.088 0.000 1.412 65 I HN 0.302 nan 8.210 nan 0.000 0.531 66 V N 5.411 125.320 119.914 -0.008 0.000 2.588 66 V HA 0.543 4.668 4.120 0.008 0.000 0.304 66 V C -0.532 175.532 176.094 -0.050 0.000 1.042 66 V CA -0.557 61.708 62.300 -0.059 0.000 0.877 66 V CB 2.075 33.810 31.823 -0.145 0.000 0.996 66 V HN 0.706 nan 8.190 nan 0.000 0.425 67 D N 2.141 122.513 120.400 -0.047 0.000 2.615 67 D HA 0.643 5.288 4.640 0.008 0.000 0.267 67 D C -0.500 175.789 176.300 -0.019 0.000 1.236 67 D CA -0.231 53.753 54.000 -0.028 0.000 0.839 67 D CB 2.817 43.602 40.800 -0.025 0.000 1.380 67 D HN 0.595 nan 8.370 nan 0.000 0.433 68 A N 0.796 123.619 122.820 0.005 0.000 2.827 68 A HA 0.358 4.683 4.320 0.008 0.000 0.300 68 A C 0.179 177.784 177.584 0.035 0.000 1.237 68 A CA -0.148 51.897 52.037 0.014 0.000 0.964 68 A CB 0.073 19.084 19.000 0.017 0.000 1.143 68 A HN 0.213 nan 8.150 nan 0.000 0.554 69 T N -1.191 113.380 114.554 0.028 0.000 2.829 69 T HA 0.459 4.814 4.350 0.008 0.000 0.280 69 T C 0.606 175.317 174.700 0.019 0.000 0.999 69 T CA 0.016 62.138 62.100 0.037 0.000 0.983 69 T CB 1.161 70.054 68.868 0.040 0.000 0.968 69 T HN 0.055 nan 8.240 nan 0.000 0.446 70 S N 2.743 118.457 115.700 0.023 0.000 2.559 70 S HA 0.338 4.813 4.470 0.008 0.000 0.226 70 S C 1.140 175.748 174.600 0.013 0.000 1.000 70 S CA -0.379 57.829 58.200 0.013 0.000 0.948 70 S CB 0.457 63.663 63.200 0.011 0.000 0.870 70 S HN 0.902 nan 8.310 nan 0.000 0.497 71 G N 2.044 110.859 108.800 0.025 0.000 2.504 71 G HA2 0.179 4.143 3.960 0.008 0.000 0.257 71 G HA3 0.179 4.143 3.960 0.008 0.000 0.257 71 G C 0.649 175.560 174.900 0.019 0.000 1.451 71 G CA -0.369 44.748 45.100 0.029 0.000 1.059 71 G HN 0.179 nan 8.290 nan 0.000 0.550 72 N N -0.454 118.262 118.700 0.027 0.000 2.149 72 N HA -0.108 4.637 4.740 0.008 0.000 0.188 72 N C 2.368 177.885 175.510 0.012 0.000 1.019 72 N CA 1.628 54.693 53.050 0.025 0.000 0.857 72 N CB -0.521 37.992 38.487 0.043 0.000 0.997 72 N HN 0.402 nan 8.380 nan 0.000 0.426 73 T N -0.014 114.534 114.554 -0.009 0.000 2.746 73 T HA -0.081 4.274 4.350 0.008 0.000 0.267 73 T C 1.918 176.598 174.700 -0.033 0.000 1.039 73 T CA 1.433 63.510 62.100 -0.038 0.000 1.142 73 T CB -0.692 68.132 68.868 -0.073 0.000 0.866 73 T HN 0.392 nan 8.240 nan 0.000 0.444 74 G N 1.296 110.088 108.800 -0.014 0.000 2.440 74 G HA2 -0.159 3.806 3.960 0.008 0.000 0.218 74 G HA3 -0.159 3.806 3.960 0.008 0.000 0.218 74 G C 1.525 176.424 174.900 -0.002 0.000 1.154 74 G CA 0.606 45.699 45.100 -0.012 0.000 0.767 74 G HN 0.499 nan 8.290 nan 0.000 0.552 75 I N 1.272 121.853 120.570 0.019 0.000 2.252 75 I HA -0.120 4.055 4.170 0.008 0.000 0.245 75 I C 3.284 179.463 176.117 0.104 0.000 1.102 75 I CA 0.866 62.197 61.300 0.052 0.000 1.385 75 I CB -0.223 37.807 38.000 0.050 0.000 1.064 75 I HN 0.243 nan 8.210 nan 0.000 0.414 76 A N 1.163 124.034 122.820 0.086 0.000 1.858 76 A HA -0.169 4.156 4.320 0.008 0.000 0.216 76 A C 2.313 179.818 177.584 -0.131 0.000 1.190 76 A CA 1.436 53.546 52.037 0.122 0.000 0.617 76 A CB -0.958 18.065 19.000 0.038 0.000 0.827 76 A HN 0.354 nan 8.150 nan 0.000 0.443 77 L N -0.748 120.390 121.223 -0.142 0.000 2.042 77 L HA -0.257 4.088 4.340 0.008 0.000 0.210 77 L C 3.137 179.902 176.870 -0.175 0.000 1.076 77 L CA 1.146 55.866 54.840 -0.199 0.000 0.749 77 L CB -0.644 41.333 42.059 -0.137 0.000 0.893 77 L HN 0.482 nan 8.230 nan 0.000 0.432 78 A N 0.291 123.066 122.820 -0.076 0.000 1.865 78 A HA -0.297 4.028 4.320 0.008 0.000 0.217 78 A C 2.198 179.772 177.584 -0.017 0.000 1.191 78 A CA 2.097 54.120 52.037 -0.024 0.000 0.623 78 A CB -1.123 17.891 19.000 0.024 0.000 0.826 78 A HN 0.599 nan 8.150 nan 0.000 0.444 79 Y N -0.008 120.276 120.300 -0.027 0.000 2.224 79 Y HA -0.094 4.461 4.550 0.007 0.000 0.289 79 Y C 1.935 177.818 175.900 -0.028 0.000 1.146 79 Y CA 1.455 59.542 58.100 -0.022 0.000 1.182 79 Y CB -0.955 37.485 38.460 -0.034 0.000 0.983 79 Y HN 0.005 nan 8.280 nan 0.000 0.524 80 V N 1.465 120.785 119.914 -0.989 0.000 2.307 80 V HA -0.265 3.860 4.120 0.008 0.000 0.245 80 V C 2.927 178.870 176.094 -0.251 0.000 1.045 80 V CA 1.834 63.655 62.300 -0.798 0.000 1.024 80 V CB -1.569 29.752 31.823 -0.836 0.000 0.651 80 V HN 0.645 nan 8.190 nan 0.000 0.449 81 A N 0.167 122.897 122.820 -0.151 0.000 1.883 81 A HA -0.186 4.139 4.320 0.008 0.000 0.217 81 A C 2.432 180.057 177.584 0.069 0.000 1.186 81 A CA 2.391 54.460 52.037 0.054 0.000 0.624 81 A CB -0.883 18.137 19.000 0.033 0.000 0.822 81 A HN 0.580 nan 8.150 nan 0.000 0.444 82 A N -0.288 122.548 122.820 0.027 0.000 1.902 82 A HA 0.173 4.498 4.320 0.008 0.000 0.217 82 A C 2.514 180.130 177.584 0.052 0.000 1.181 82 A CA 2.120 54.185 52.037 0.047 0.000 0.623 82 A CB -1.060 17.978 19.000 0.064 0.000 0.818 82 A HN 1.137 nan 8.150 nan 0.000 0.443 83 A N -0.494 122.363 122.820 0.061 0.000 1.972 83 A HA -0.127 4.197 4.320 0.008 0.000 0.219 83 A C 2.134 179.763 177.584 0.075 0.000 1.169 83 A CA 1.519 53.611 52.037 0.092 0.000 0.635 83 A CB -0.299 18.781 19.000 0.134 0.000 0.810 83 A HN 0.545 nan 8.150 nan 0.000 0.446 84 R N -1.993 118.541 120.500 0.056 0.000 2.437 84 R HA 0.295 4.640 4.340 0.008 0.000 0.257 84 R C 0.902 177.095 176.300 -0.178 0.000 0.927 84 R CA 0.452 56.573 56.100 0.034 0.000 1.078 84 R CB 0.344 30.753 30.300 0.181 0.000 1.161 84 R HN 0.633 nan 8.270 nan 0.000 0.529 85 G N 1.059 109.785 108.800 -0.124 0.000 2.149 85 G HA2 -0.293 3.672 3.960 0.008 0.000 0.235 85 G HA3 -0.293 3.672 3.960 0.008 0.000 0.235 85 G C -0.459 174.263 174.900 -0.295 0.000 1.018 85 G CA -0.172 44.816 45.100 -0.187 0.000 0.728 85 G HN 0.252 nan 8.290 nan 0.000 0.508 86 Y N 0.586 120.884 120.300 -0.003 0.000 2.334 86 Y HA 0.557 5.112 4.550 0.007 0.000 0.328 86 Y C 1.071 176.971 175.900 0.001 0.000 1.130 86 Y CA -0.918 57.180 58.100 -0.004 0.000 1.163 86 Y CB 0.909 39.359 38.460 -0.016 0.000 1.207 86 Y HN -0.060 nan 8.280 nan 0.000 0.471 87 K N 3.567 124.071 120.400 0.173 0.000 2.295 87 K HA 0.343 4.668 4.320 0.008 0.000 0.270 87 K C -0.638 176.035 176.600 0.122 0.000 1.011 87 K CA -0.181 56.178 56.287 0.121 0.000 0.953 87 K CB 1.284 33.848 32.500 0.107 0.000 0.956 87 K HN 0.782 nan 8.250 nan 0.000 0.477 88 I N 0.293 120.910 120.570 0.079 0.000 2.656 88 I HA 0.180 4.355 4.170 0.008 0.000 0.292 88 I C -1.087 175.048 176.117 0.030 0.000 1.144 88 I CA -0.291 61.037 61.300 0.047 0.000 1.038 88 I CB 2.250 40.259 38.000 0.015 0.000 1.244 88 I HN 0.401 nan 8.210 nan 0.000 0.420 89 T N 7.858 122.418 114.554 0.010 0.000 2.779 89 T HA 0.575 4.930 4.350 0.008 0.000 0.280 89 T C -0.530 174.148 174.700 -0.036 0.000 0.987 89 T CA -0.387 61.700 62.100 -0.021 0.000 0.966 89 T CB 1.062 69.893 68.868 -0.063 0.000 0.933 89 T HN 0.326 nan 8.240 nan 0.000 0.442 90 L N 3.555 124.762 121.223 -0.027 0.000 2.341 90 L HA 0.560 4.905 4.340 0.008 0.000 0.278 90 L C 0.693 177.547 176.870 -0.026 0.000 1.005 90 L CA -1.002 53.822 54.840 -0.026 0.000 0.818 90 L CB 2.021 44.072 42.059 -0.014 0.000 1.259 90 L HN 0.693 nan 8.230 nan 0.000 0.418 91 T N 1.242 115.779 114.554 -0.028 0.000 2.875 91 T HA 0.829 5.184 4.350 0.008 0.000 0.284 91 T C -0.366 174.328 174.700 -0.011 0.000 0.995 91 T CA -0.734 61.352 62.100 -0.025 0.000 1.060 91 T CB 1.575 70.423 68.868 -0.033 0.000 0.967 91 T HN 0.629 nan 8.240 nan 0.000 0.476 92 M N -0.073 119.522 119.600 -0.009 0.000 2.562 92 M HA 0.512 4.997 4.480 0.008 0.000 0.281 92 M C -3.327 172.971 176.300 -0.003 0.000 1.195 92 M CA -2.361 52.938 55.300 -0.002 0.000 0.888 92 M CB 1.454 34.054 32.600 0.001 0.000 1.731 92 M HN 0.192 nan 8.290 nan 0.000 0.493 93 P HA -0.033 nan 4.420 nan 0.000 0.264 93 P C 0.213 177.512 177.300 -0.001 0.000 1.183 93 P CA 0.346 63.445 63.100 -0.001 0.000 0.763 93 P CB 0.329 32.030 31.700 0.002 0.000 0.807 94 E N 1.496 121.694 120.200 -0.003 0.000 2.401 94 E HA -0.169 4.186 4.350 0.008 0.000 0.199 94 E C 0.574 177.174 176.600 -0.001 0.000 1.023 94 E CA 1.445 57.843 56.400 -0.002 0.000 0.859 94 E CB -0.735 28.963 29.700 -0.003 0.000 0.780 94 E HN 0.471 nan 8.360 nan 0.000 0.523 95 T N -1.623 112.931 114.554 -0.000 0.000 3.107 95 T HA 0.174 4.529 4.350 0.008 0.000 0.249 95 T C 0.938 175.640 174.700 0.002 0.000 1.096 95 T CA -0.461 61.640 62.100 0.001 0.000 1.012 95 T CB -0.007 68.862 68.868 0.001 0.000 0.977 95 T HN -0.051 nan 8.240 nan 0.000 0.527 96 M N 3.755 123.356 119.600 0.002 0.000 2.246 96 M HA 0.138 4.623 4.480 0.008 0.000 0.327 96 M C 0.988 177.288 176.300 0.001 0.000 1.090 96 M CA 0.096 55.398 55.300 0.002 0.000 1.087 96 M CB 0.097 32.698 32.600 0.002 0.000 1.587 96 M HN 0.534 nan 8.290 nan 0.000 0.444 97 S N 2.265 117.965 115.700 0.000 0.000 2.560 97 S HA 0.060 4.535 4.470 0.008 0.000 0.284 97 S C 1.044 175.640 174.600 -0.007 0.000 1.327 97 S CA -0.679 57.519 58.200 -0.003 0.000 1.055 97 S CB 0.569 63.767 63.200 -0.004 0.000 0.868 97 S HN 0.700 nan 8.310 nan 0.000 0.506 98 L N 1.842 123.061 121.223 -0.007 0.000 2.079 98 L HA -0.054 4.291 4.340 0.008 0.000 0.210 98 L C 2.345 179.207 176.870 -0.014 0.000 1.081 98 L CA 1.957 56.792 54.840 -0.009 0.000 0.752 98 L CB -0.867 41.187 42.059 -0.009 0.000 0.896 98 L HN 0.889 nan 8.230 nan 0.000 0.433 99 E N -0.642 119.547 120.200 -0.019 0.000 2.070 99 E HA -0.280 4.075 4.350 0.008 0.000 0.197 99 E C 2.309 178.892 176.600 -0.028 0.000 1.004 99 E CA 1.534 57.917 56.400 -0.028 0.000 0.805 99 E CB -0.178 29.499 29.700 -0.038 0.000 0.744 99 E HN 0.238 nan 8.360 nan 0.000 0.451 100 R N 1.140 121.625 120.500 -0.025 0.000 2.075 100 R HA -0.044 4.301 4.340 0.008 0.000 0.232 100 R C 1.727 178.019 176.300 -0.013 0.000 1.126 100 R CA 1.595 57.682 56.100 -0.022 0.000 0.963 100 R CB -0.114 30.174 30.300 -0.019 0.000 0.858 100 R HN 0.047 nan 8.270 nan 0.000 0.435 101 K N -0.294 120.101 120.400 -0.009 0.000 2.009 101 K HA -0.145 4.179 4.320 0.008 0.000 0.210 101 K C 2.286 178.883 176.600 -0.005 0.000 1.049 101 K CA 1.893 58.177 56.287 -0.005 0.000 0.929 101 K CB -0.218 32.279 32.500 -0.005 0.000 0.714 101 K HN 0.106 nan 8.250 nan 0.000 0.440 102 R N 0.610 121.105 120.500 -0.008 0.000 2.096 102 R HA -0.170 4.175 4.340 0.008 0.000 0.240 102 R C 2.394 178.691 176.300 -0.005 0.000 1.139 102 R CA 1.392 57.487 56.100 -0.007 0.000 0.952 102 R CB -0.542 29.751 30.300 -0.012 0.000 0.854 102 R HN 0.108 nan 8.270 nan 0.000 0.436 103 L N 1.088 122.305 121.223 -0.009 0.000 2.012 103 L HA -0.168 4.177 4.340 0.008 0.000 0.210 103 L C 1.967 178.842 176.870 0.009 0.000 1.073 103 L CA 1.709 56.547 54.840 -0.004 0.000 0.748 103 L CB -0.404 41.647 42.059 -0.013 0.000 0.891 103 L HN 0.171 nan 8.230 nan 0.000 0.431 104 L N -1.901 119.326 121.223 0.007 0.000 2.056 104 L HA -0.247 4.098 4.340 0.008 0.000 0.207 104 L C 2.590 179.468 176.870 0.014 0.000 1.078 104 L CA 1.227 56.075 54.840 0.012 0.000 0.749 104 L CB -0.745 41.318 42.059 0.007 0.000 0.901 104 L HN 0.361 nan 8.230 nan 0.000 0.433 105 C N 0.101 119.407 119.300 0.009 0.000 2.429 105 C HA -0.094 4.371 4.460 0.008 0.000 0.277 105 C C 2.918 177.917 174.990 0.015 0.000 1.262 105 C CA 0.808 59.833 59.018 0.011 0.000 1.733 105 C CB -1.572 26.172 27.740 0.007 0.000 2.010 105 C HN 0.704 nan 8.230 nan 0.000 0.483 106 G N 0.289 109.098 108.800 0.014 0.000 2.442 106 G HA2 -0.193 3.772 3.960 0.008 0.000 0.219 106 G HA3 -0.193 3.772 3.960 0.008 0.000 0.219 106 G C 1.397 176.315 174.900 0.029 0.000 1.141 106 G CA 0.569 45.680 45.100 0.018 0.000 0.763 106 G HN 0.568 nan 8.290 nan 0.000 0.554 107 L N 0.439 121.683 121.223 0.035 0.000 2.599 107 L HA 0.251 4.596 4.340 0.008 0.000 0.230 107 L C 2.012 178.907 176.870 0.041 0.000 1.141 107 L CA 0.463 55.332 54.840 0.048 0.000 0.877 107 L CB 0.055 42.151 42.059 0.061 0.000 1.009 107 L HN 0.398 nan 8.230 nan 0.000 0.447 108 G N -0.430 108.389 108.800 0.032 0.000 2.141 108 G HA2 -0.242 3.723 3.960 0.008 0.000 0.242 108 G HA3 -0.242 3.723 3.960 0.008 0.000 0.242 108 G C 0.263 175.179 174.900 0.027 0.000 0.982 108 G CA -0.006 45.112 45.100 0.029 0.000 0.662 108 G HN 0.082 nan 8.290 nan 0.000 0.527 109 V N 0.904 120.832 119.914 0.023 0.000 2.655 109 V HA 0.265 4.389 4.120 0.008 0.000 0.300 109 V C 0.941 177.045 176.094 0.015 0.000 1.044 109 V CA 0.245 62.556 62.300 0.018 0.000 1.095 109 V CB 1.362 33.192 31.823 0.011 0.000 0.952 109 V HN 0.500 nan 8.190 nan 0.000 0.485 110 N N 5.200 123.910 118.700 0.016 0.000 2.415 110 N HA 0.196 4.941 4.740 0.008 0.000 0.250 110 N C -0.682 174.828 175.510 0.000 0.000 1.127 110 N CA -0.038 53.019 53.050 0.012 0.000 0.945 110 N CB 0.100 38.599 38.487 0.020 0.000 1.196 110 N HN 0.644 nan 8.380 nan 0.000 0.499 111 L N 3.416 124.639 121.223 -0.000 0.000 2.313 111 L HA 0.315 4.659 4.340 0.008 0.000 0.282 111 L C -0.315 176.550 176.870 -0.010 0.000 1.092 111 L CA -0.827 54.009 54.840 -0.006 0.000 0.831 111 L CB 1.108 43.165 42.059 -0.003 0.000 1.159 111 L HN 0.245 nan 8.230 nan 0.000 0.442 112 V N 5.946 125.850 119.914 -0.017 0.000 2.328 112 V HA 0.269 4.394 4.120 0.008 0.000 0.278 112 V C 0.337 176.421 176.094 -0.016 0.000 1.021 112 V CA -0.450 61.838 62.300 -0.020 0.000 0.838 112 V CB 1.438 33.241 31.823 -0.034 0.000 0.999 112 V HN 0.512 nan 8.190 nan 0.000 0.447 113 L N 5.974 127.190 121.223 -0.012 0.000 2.313 113 L HA 0.388 4.733 4.340 0.008 0.000 0.282 113 L C 1.009 177.873 176.870 -0.011 0.000 1.092 113 L CA -0.081 54.754 54.840 -0.009 0.000 0.831 113 L CB 1.083 43.138 42.059 -0.006 0.000 1.159 113 L HN 0.742 nan 8.230 nan 0.000 0.442 114 T N -0.752 113.796 114.554 -0.011 0.000 2.849 114 T HA 0.198 4.553 4.350 0.008 0.000 0.276 114 T C 0.040 174.735 174.700 -0.008 0.000 0.971 114 T CA -0.899 61.194 62.100 -0.011 0.000 0.949 114 T CB 1.438 70.299 68.868 -0.013 0.000 1.093 114 T HN 0.538 nan 8.240 nan 0.000 0.545 115 E N -0.027 120.168 120.200 -0.008 0.000 2.351 115 E HA 0.208 4.563 4.350 0.008 0.000 0.266 115 E C 1.489 178.086 176.600 -0.005 0.000 1.031 115 E CA -0.088 56.309 56.400 -0.006 0.000 0.911 115 E CB 0.333 30.028 29.700 -0.007 0.000 0.986 115 E HN 0.846 nan 8.360 nan 0.000 0.446 116 G N 4.082 112.880 108.800 -0.004 0.000 2.476 116 G HA2 -0.337 3.628 3.960 0.008 0.000 0.218 116 G HA3 -0.337 3.628 3.960 0.008 0.000 0.218 116 G C 1.256 176.154 174.900 -0.003 0.000 1.164 116 G CA 0.816 45.914 45.100 -0.003 0.000 0.768 116 G HN 0.647 nan 8.290 nan 0.000 0.560 117 A N -0.450 122.368 122.820 -0.003 0.000 2.248 117 A HA 0.171 4.495 4.320 0.008 0.000 0.210 117 A C 2.076 179.657 177.584 -0.005 0.000 1.174 117 A CA 1.440 53.475 52.037 -0.004 0.000 0.750 117 A CB -0.197 18.801 19.000 -0.004 0.000 0.780 117 A HN 0.435 nan 8.150 nan 0.000 0.478 118 K N -1.675 118.722 120.400 -0.005 0.000 2.367 118 K HA 0.327 4.651 4.320 0.008 0.000 0.195 118 K C 1.211 177.807 176.600 -0.006 0.000 1.060 118 K CA 0.397 56.680 56.287 -0.007 0.000 1.022 118 K CB 0.304 32.798 32.500 -0.009 0.000 0.894 118 K HN 0.542 nan 8.250 nan 0.000 0.540 119 G N 1.859 110.656 108.800 -0.004 0.000 2.569 119 G HA2 -0.356 3.609 3.960 0.008 0.000 0.259 119 G HA3 -0.356 3.609 3.960 0.008 0.000 0.259 119 G C 0.657 175.557 174.900 -0.000 0.000 1.263 119 G CA 0.118 45.217 45.100 -0.002 0.000 0.928 119 G HN 0.003 nan 8.290 nan 0.000 0.572 120 M N -0.107 119.495 119.600 0.004 0.000 2.159 120 M HA -0.045 4.440 4.480 0.008 0.000 0.263 120 M C 2.529 178.829 176.300 -0.001 0.000 1.063 120 M CA 2.405 57.711 55.300 0.009 0.000 1.110 120 M CB -1.002 31.611 32.600 0.021 0.000 1.374 120 M HN 0.678 nan 8.290 nan 0.000 0.411 121 K N -0.362 120.032 120.400 -0.009 0.000 2.074 121 K HA -0.156 4.169 4.320 0.008 0.000 0.209 121 K C 1.909 178.498 176.600 -0.018 0.000 1.048 121 K CA 1.703 57.978 56.287 -0.019 0.000 0.926 121 K CB -0.412 32.075 32.500 -0.022 0.000 0.713 121 K HN 0.428 nan 8.250 nan 0.000 0.444 122 G N 0.189 108.981 108.800 -0.014 0.000 2.421 122 G HA2 -0.281 3.684 3.960 0.008 0.000 0.216 122 G HA3 -0.281 3.684 3.960 0.008 0.000 0.216 122 G C 1.548 176.439 174.900 -0.016 0.000 1.171 122 G CA 0.980 46.071 45.100 -0.015 0.000 0.775 122 G HN 0.441 nan 8.290 nan 0.000 0.543 123 A N 0.700 123.513 122.820 -0.011 0.000 1.902 123 A HA 0.033 4.357 4.320 0.008 0.000 0.217 123 A C 2.407 179.982 177.584 -0.015 0.000 1.181 123 A CA 1.405 53.435 52.037 -0.012 0.000 0.623 123 A CB -0.354 18.644 19.000 -0.003 0.000 0.818 123 A HN 0.389 nan 8.150 nan 0.000 0.443 124 I N -0.302 120.261 120.570 -0.011 0.000 2.315 124 I HA -0.228 3.947 4.170 0.008 0.000 0.248 124 I C 2.913 179.015 176.117 -0.025 0.000 1.117 124 I CA 0.987 62.279 61.300 -0.014 0.000 1.404 124 I CB -0.289 37.700 38.000 -0.017 0.000 1.071 124 I HN 0.332 nan 8.210 nan 0.000 0.419 125 A N 0.673 123.476 122.820 -0.027 0.000 1.898 125 A HA -0.243 4.082 4.320 0.008 0.000 0.216 125 A C 2.281 179.845 177.584 -0.033 0.000 1.181 125 A CA 1.863 53.882 52.037 -0.030 0.000 0.620 125 A CB -0.444 18.540 19.000 -0.027 0.000 0.819 125 A HN 0.230 nan 8.150 nan 0.000 0.442 126 K N 0.284 120.664 120.400 -0.034 0.000 2.032 126 K HA -0.051 4.274 4.320 0.008 0.000 0.209 126 K C 2.017 178.578 176.600 -0.064 0.000 1.048 126 K CA 1.744 58.004 56.287 -0.044 0.000 0.927 126 K CB -0.616 31.860 32.500 -0.040 0.000 0.712 126 K HN 0.336 nan 8.250 nan 0.000 0.441 127 A N 0.664 123.447 122.820 -0.061 0.000 1.883 127 A HA -0.206 4.119 4.320 0.008 0.000 0.217 127 A C 2.051 179.589 177.584 -0.077 0.000 1.186 127 A CA 1.980 53.970 52.037 -0.079 0.000 0.624 127 A CB -0.625 18.344 19.000 -0.052 0.000 0.822 127 A HN 0.516 nan 8.150 nan 0.000 0.444 128 E N -0.794 119.376 120.200 -0.049 0.000 2.077 128 E HA -0.215 4.140 4.350 0.008 0.000 0.193 128 E C 2.123 178.702 176.600 -0.036 0.000 0.989 128 E CA 1.177 57.555 56.400 -0.036 0.000 0.800 128 E CB -0.114 29.570 29.700 -0.028 0.000 0.746 128 E HN 0.798 nan 8.360 nan 0.000 0.452 129 E N 0.918 121.093 120.200 -0.042 0.000 2.051 129 E HA -0.208 4.147 4.350 0.008 0.000 0.192 129 E C 2.142 178.712 176.600 -0.049 0.000 0.991 129 E CA 0.919 57.298 56.400 -0.036 0.000 0.799 129 E CB -0.072 29.607 29.700 -0.034 0.000 0.748 129 E HN 0.239 nan 8.360 nan 0.000 0.449 130 I N 0.802 121.308 120.570 -0.106 0.000 2.163 130 I HA -0.286 3.889 4.170 0.008 0.000 0.243 130 I C 2.520 178.523 176.117 -0.190 0.000 1.085 130 I CA 0.906 62.082 61.300 -0.206 0.000 1.347 130 I CB -0.209 37.573 38.000 -0.364 0.000 1.044 130 I HN 0.071 nan 8.210 nan 0.000 0.408 131 V N 0.949 120.788 119.914 -0.125 0.000 2.295 131 V HA -0.276 3.849 4.120 0.008 0.000 0.246 131 V C 2.655 178.820 176.094 0.119 0.000 1.049 131 V CA 1.969 64.298 62.300 0.048 0.000 1.024 131 V CB -0.964 30.877 31.823 0.030 0.000 0.648 131 V HN 0.511 nan 8.190 nan 0.000 0.447 132 A N 0.557 123.408 122.820 0.051 0.000 2.070 132 A HA -0.178 4.147 4.320 0.008 0.000 0.220 132 A C 2.482 180.105 177.584 0.065 0.000 1.159 132 A CA 1.906 53.972 52.037 0.049 0.000 0.656 132 A CB -0.602 18.411 19.000 0.020 0.000 0.800 132 A HN 0.696 nan 8.150 nan 0.000 0.453 133 S N -1.448 114.304 115.700 0.086 0.000 2.453 133 S HA -0.037 4.438 4.470 0.008 0.000 0.231 133 S C 0.448 175.125 174.600 0.129 0.000 1.005 133 S CA 1.080 59.338 58.200 0.098 0.000 0.949 133 S CB 0.019 63.275 63.200 0.094 0.000 0.774 133 S HN 0.412 nan 8.310 nan 0.000 0.510 134 D N 0.461 120.975 120.400 0.190 0.000 2.826 134 D HA 0.333 4.978 4.640 0.008 0.000 0.239 134 D C -2.690 173.660 176.300 0.083 0.000 1.329 134 D CA -1.544 52.512 54.000 0.093 0.000 0.854 134 D CB 1.247 42.049 40.800 0.002 0.000 1.494 134 D HN -0.066 nan 8.370 nan 0.000 0.540 135 P HA -0.119 nan 4.420 nan 0.000 0.221 135 P C 1.333 178.643 177.300 0.016 0.000 1.145 135 P CA 0.994 64.132 63.100 0.063 0.000 0.795 135 P CB 0.225 31.950 31.700 0.042 0.000 0.775 136 S N -1.395 114.291 115.700 -0.024 0.000 2.489 136 S HA -0.023 4.452 4.470 0.008 0.000 0.228 136 S C 2.008 176.550 174.600 -0.098 0.000 0.995 136 S CA 0.235 58.408 58.200 -0.045 0.000 0.934 136 S CB -0.542 62.633 63.200 -0.041 0.000 0.771 136 S HN 0.079 nan 8.310 nan 0.000 0.522 137 R N -0.827 119.552 120.500 -0.201 0.000 2.175 137 R HA 0.258 4.603 4.340 0.008 0.000 0.202 137 R C -0.697 175.356 176.300 -0.411 0.000 1.018 137 R CA 0.302 56.158 56.100 -0.406 0.000 1.029 137 R CB 0.265 30.123 30.300 -0.737 0.000 0.959 137 R HN 0.416 nan 8.270 nan 0.000 0.480 138 Y N -0.369 119.931 120.300 0.000 0.000 2.409 138 Y HA 0.460 5.015 4.550 0.008 0.000 0.343 138 Y C -0.628 175.260 175.900 -0.020 0.000 0.973 138 Y CA -1.191 56.904 58.100 -0.009 0.000 1.064 138 Y CB 2.288 40.743 38.460 -0.007 0.000 1.207 138 Y HN -0.335 nan 8.280 nan 0.000 0.452 139 V N 4.705 124.704 119.914 0.140 0.000 2.531 139 V HA 0.431 4.555 4.120 0.008 0.000 0.301 139 V C -0.566 175.537 176.094 0.014 0.000 1.034 139 V CA -0.923 61.401 62.300 0.041 0.000 0.865 139 V CB 1.824 33.633 31.823 -0.023 0.000 0.995 139 V HN 0.809 nan 8.190 nan 0.000 0.424 140 M N 4.457 124.060 119.600 0.005 0.000 2.167 140 M HA 0.482 4.967 4.480 0.008 0.000 0.333 140 M C 0.142 176.431 176.300 -0.019 0.000 1.030 140 M CA -0.400 54.894 55.300 -0.010 0.000 0.963 140 M CB 1.422 34.021 32.600 -0.002 0.000 1.589 140 M HN 0.619 nan 8.290 nan 0.000 0.431 141 L N 2.956 124.157 121.223 -0.037 0.000 2.375 141 L HA 0.155 4.500 4.340 0.008 0.000 0.215 141 L C 0.295 177.151 176.870 -0.025 0.000 1.108 141 L CA 0.291 55.101 54.840 -0.049 0.000 0.830 141 L CB -0.187 41.818 42.059 -0.090 0.000 0.959 141 L HN 0.713 nan 8.230 nan 0.000 0.457 142 K N 1.070 121.470 120.400 0.001 0.000 3.898 142 K HA -0.246 4.079 4.320 0.008 0.000 0.282 142 K C 1.077 177.700 176.600 0.038 0.000 1.014 142 K CA 0.545 56.862 56.287 0.051 0.000 0.848 142 K CB -1.032 31.502 32.500 0.058 0.000 1.469 142 K HN 0.505 nan 8.250 nan 0.000 0.446 143 Q N -0.225 119.557 119.800 -0.029 0.000 2.234 143 Q HA -0.186 4.159 4.340 0.008 0.000 0.206 143 Q C 1.162 177.051 176.000 -0.185 0.000 0.980 143 Q CA 1.772 57.483 55.803 -0.153 0.000 0.869 143 Q CB -0.215 28.352 28.738 -0.285 0.000 0.912 143 Q HN 0.591 nan 8.270 nan 0.000 0.436 144 F N 1.920 121.916 119.950 0.076 0.000 2.407 144 F HA -0.021 4.511 4.527 0.009 0.000 0.299 144 F C 2.004 177.862 175.800 0.096 0.000 1.097 144 F CA 1.353 59.425 58.000 0.120 0.000 1.422 144 F CB 0.120 39.264 39.000 0.239 0.000 1.067 144 F HN 0.346 nan 8.300 nan 0.000 0.539 145 E N -1.522 118.800 120.200 0.204 0.000 2.508 145 E HA 0.037 4.392 4.350 0.008 0.000 0.217 145 E C 0.353 176.995 176.600 0.069 0.000 0.896 145 E CA -0.209 56.269 56.400 0.130 0.000 1.118 145 E CB -0.313 29.456 29.700 0.113 0.000 1.133 145 E HN 0.030 nan 8.360 nan 0.000 0.526 146 N N 3.221 121.947 118.700 0.043 0.000 2.427 146 N HA 0.028 4.773 4.740 0.008 0.000 0.269 146 N C -1.492 174.025 175.510 0.012 0.000 1.235 146 N CA -1.626 51.433 53.050 0.015 0.000 0.934 146 N CB 1.290 39.770 38.487 -0.012 0.000 1.121 146 N HN -0.005 nan 8.380 nan 0.000 0.480 147 P HA -0.092 nan 4.420 nan 0.000 0.225 147 P C 0.772 178.078 177.300 0.010 0.000 1.148 147 P CA 0.707 63.818 63.100 0.018 0.000 0.779 147 P CB 0.107 31.818 31.700 0.019 0.000 0.780 148 A N 0.351 123.170 122.820 -0.003 0.000 2.076 148 A HA -0.247 4.078 4.320 0.008 0.000 0.220 148 A C 2.305 179.862 177.584 -0.044 0.000 1.160 148 A CA 1.825 53.852 52.037 -0.016 0.000 0.653 148 A CB -1.442 17.543 19.000 -0.025 0.000 0.801 148 A HN 0.202 nan 8.150 nan 0.000 0.455 149 N N 0.567 119.244 118.700 -0.038 0.000 2.022 149 N HA -0.093 4.651 4.740 0.008 0.000 0.194 149 N C -0.851 174.679 175.510 0.032 0.000 1.057 149 N CA 1.905 54.933 53.050 -0.037 0.000 0.849 149 N CB -1.065 37.406 38.487 -0.027 0.000 1.044 149 N HN 0.261 nan 8.380 nan 0.000 0.424 150 P HA -0.095 nan 4.420 nan 0.000 0.220 150 P C 1.274 178.628 177.300 0.090 0.000 1.148 150 P CA 1.255 64.438 63.100 0.138 0.000 0.803 150 P CB -0.010 31.741 31.700 0.084 0.000 0.782 151 Q N 0.186 120.007 119.800 0.035 0.000 2.096 151 Q HA -0.152 4.193 4.340 0.008 0.000 0.204 151 Q C 2.040 178.046 176.000 0.011 0.000 0.982 151 Q CA 1.271 57.089 55.803 0.024 0.000 0.850 151 Q CB -1.336 27.413 28.738 0.019 0.000 0.901 151 Q HN 0.119 nan 8.270 nan 0.000 0.422 152 I N 0.077 120.616 120.570 -0.053 0.000 2.361 152 I HA -0.246 3.928 4.170 0.008 0.000 0.251 152 I C 1.716 177.760 176.117 -0.121 0.000 1.133 152 I CA 1.497 62.739 61.300 -0.097 0.000 1.413 152 I CB -0.289 37.600 38.000 -0.185 0.000 1.073 152 I HN 0.325 nan 8.210 nan 0.000 0.424 153 H N -0.102 118.984 119.070 0.027 0.000 2.389 153 H HA -0.074 4.487 4.556 0.007 0.000 0.299 153 H C 2.292 177.649 175.328 0.048 0.000 1.081 153 H CA 1.426 57.493 56.048 0.032 0.000 1.345 153 H CB -0.310 29.461 29.762 0.016 0.000 1.393 153 H HN 0.343 nan 8.280 nan 0.000 0.520 154 R N 1.115 121.703 120.500 0.147 0.000 2.096 154 R HA -0.116 4.229 4.340 0.008 0.000 0.235 154 R C 1.679 178.028 176.300 0.082 0.000 1.127 154 R CA 1.411 57.565 56.100 0.091 0.000 0.968 154 R CB 0.185 30.511 30.300 0.043 0.000 0.861 154 R HN 0.403 nan 8.270 nan 0.000 0.440 155 E N -1.542 118.703 120.200 0.075 0.000 2.318 155 E HA -0.051 4.304 4.350 0.008 0.000 0.193 155 E C 1.368 178.034 176.600 0.110 0.000 0.998 155 E CA 1.375 57.821 56.400 0.077 0.000 0.859 155 E CB 0.602 30.342 29.700 0.067 0.000 0.812 155 E HN 0.517 nan 8.360 nan 0.000 0.492 156 T N -3.372 111.250 114.554 0.114 0.000 3.321 156 T HA 0.019 4.374 4.350 0.008 0.000 0.251 156 T C 2.095 176.879 174.700 0.140 0.000 0.999 156 T CA 0.538 62.710 62.100 0.120 0.000 1.186 156 T CB -0.399 68.525 68.868 0.093 0.000 1.163 156 T HN -0.148 nan 8.240 nan 0.000 0.399 157 T N 1.934 116.582 114.554 0.158 0.000 2.652 157 T HA 0.063 4.418 4.350 0.008 0.000 0.267 157 T C 2.196 176.993 174.700 0.161 0.000 1.039 157 T CA 1.695 63.900 62.100 0.176 0.000 1.153 157 T CB -1.231 67.810 68.868 0.288 0.000 0.863 157 T HN 0.596 nan 8.240 nan 0.000 0.428 158 G N 2.554 111.464 108.800 0.184 0.000 2.480 158 G HA2 -0.153 3.812 3.960 0.008 0.000 0.216 158 G HA3 -0.153 3.812 3.960 0.008 0.000 0.216 158 G C -0.656 174.407 174.900 0.271 0.000 1.200 158 G CA 0.744 45.971 45.100 0.210 0.000 0.782 158 G HN 0.400 nan 8.290 nan 0.000 0.554 159 P HA -0.066 nan 4.420 nan 0.000 0.216 159 P C 1.627 179.033 177.300 0.175 0.000 1.153 159 P CA 1.478 64.781 63.100 0.337 0.000 0.858 159 P CB -0.031 31.882 31.700 0.355 0.000 0.789 160 E N -0.696 119.591 120.200 0.145 0.000 2.058 160 E HA -0.177 4.177 4.350 0.008 0.000 0.194 160 E C 2.000 178.637 176.600 0.061 0.000 0.997 160 E CA 1.034 57.489 56.400 0.091 0.000 0.801 160 E CB -0.627 29.123 29.700 0.083 0.000 0.746 160 E HN 0.253 nan 8.360 nan 0.000 0.450 161 I N 0.527 121.145 120.570 0.080 0.000 2.127 161 I HA -0.294 3.880 4.170 0.008 0.000 0.241 161 I C 2.439 178.575 176.117 0.032 0.000 1.075 161 I CA 1.162 62.495 61.300 0.056 0.000 1.334 161 I CB -0.445 37.605 38.000 0.083 0.000 1.040 161 I HN 0.390 nan 8.210 nan 0.000 0.405 162 W N 2.559 123.749 121.300 -0.184 0.000 2.318 162 W HA -0.280 4.382 4.660 0.002 0.000 0.313 162 W C 2.458 178.807 176.519 -0.283 0.000 1.221 162 W CA 1.800 58.929 57.345 -0.359 0.000 1.266 162 W CB -0.124 28.782 29.460 -0.923 0.000 1.150 162 W HN 0.099 nan 8.180 nan 0.000 0.496 163 K N -0.314 120.018 120.400 -0.113 0.000 2.025 163 K HA -0.175 4.149 4.320 0.008 0.000 0.207 163 K C 1.439 177.948 176.600 -0.152 0.000 1.049 163 K CA 1.892 58.102 56.287 -0.129 0.000 0.933 163 K CB -0.406 32.091 32.500 -0.005 0.000 0.714 163 K HN -0.069 nan 8.250 nan 0.000 0.438 164 D N -0.343 119.995 120.400 -0.103 0.000 2.277 164 D HA -0.078 4.567 4.640 0.008 0.000 0.208 164 D C 1.569 177.794 176.300 -0.125 0.000 0.962 164 D CA 1.172 55.120 54.000 -0.086 0.000 0.865 164 D CB 0.033 40.807 40.800 -0.044 0.000 0.939 164 D HN 0.325 nan 8.370 nan 0.000 0.510 165 T N -2.626 111.818 114.554 -0.184 0.000 3.086 165 T HA 0.017 4.372 4.350 0.008 0.000 0.250 165 T C 0.124 174.634 174.700 -0.316 0.000 1.074 165 T CA -0.265 61.706 62.100 -0.216 0.000 0.988 165 T CB 0.173 68.924 68.868 -0.195 0.000 0.988 165 T HN -0.190 nan 8.240 nan 0.000 0.530 166 D N 1.509 121.685 120.400 -0.374 0.000 2.708 166 D HA -0.171 4.474 4.640 0.008 0.000 0.236 166 D C 1.259 177.141 176.300 -0.697 0.000 1.146 166 D CA 1.403 55.142 54.000 -0.435 0.000 0.662 166 D CB -1.780 38.867 40.800 -0.255 0.000 1.059 166 D HN 0.930 nan 8.370 nan 0.000 0.428 167 G N -0.316 107.733 108.800 -1.251 0.000 2.166 167 G HA2 -0.439 3.526 3.960 0.008 0.000 0.260 167 G HA3 -0.439 3.526 3.960 0.008 0.000 0.260 167 G C 1.019 175.423 174.900 -0.827 0.000 0.986 167 G CA 0.970 44.937 45.100 -1.888 0.000 0.683 167 G HN 0.523 nan 8.290 nan 0.000 0.527 168 K N -0.496 119.623 120.400 -0.469 0.000 2.400 168 K HA 0.307 4.632 4.320 0.008 0.000 0.194 168 K C 1.419 177.949 176.600 -0.117 0.000 1.033 168 K CA 0.334 56.488 56.287 -0.222 0.000 1.021 168 K CB 0.709 33.110 32.500 -0.166 0.000 0.808 168 K HN 0.400 nan 8.250 nan 0.000 0.505 169 V N 2.768 122.612 119.914 -0.116 0.000 2.625 169 V HA -0.147 3.978 4.120 0.008 0.000 0.305 169 V C 0.275 176.400 176.094 0.053 0.000 1.055 169 V CA 1.005 63.298 62.300 -0.012 0.000 1.209 169 V CB 0.390 32.234 31.823 0.035 0.000 0.877 169 V HN 0.264 nan 8.190 nan 0.000 0.489 170 D N 4.397 124.828 120.400 0.053 0.000 2.422 170 D HA 0.198 4.843 4.640 0.008 0.000 0.218 170 D C -0.113 176.238 176.300 0.086 0.000 1.047 170 D CA 0.675 54.730 54.000 0.091 0.000 0.885 170 D CB 1.075 41.941 40.800 0.110 0.000 1.035 170 D HN 0.453 nan 8.370 nan 0.000 0.502 171 V N 1.442 121.373 119.914 0.029 0.000 2.760 171 V HA 0.358 4.483 4.120 0.008 0.000 0.309 171 V C -0.357 175.714 176.094 -0.038 0.000 1.077 171 V CA -0.862 61.419 62.300 -0.031 0.000 0.910 171 V CB 2.933 34.650 31.823 -0.177 0.000 1.008 171 V HN -0.274 nan 8.190 nan 0.000 0.424 172 V N 4.626 124.521 119.914 -0.031 0.000 2.495 172 V HA 0.577 4.701 4.120 0.008 0.000 0.298 172 V C -0.423 175.632 176.094 -0.065 0.000 1.031 172 V CA -0.581 61.698 62.300 -0.036 0.000 0.871 172 V CB 2.053 33.873 31.823 -0.004 0.000 0.988 172 V HN 0.624 nan 8.190 nan 0.000 0.432 173 V N 3.986 123.852 119.914 -0.079 0.000 2.409 173 V HA 0.885 5.010 4.120 0.008 0.000 0.291 173 V C 0.082 176.127 176.094 -0.082 0.000 1.020 173 V CA -0.340 61.906 62.300 -0.090 0.000 0.848 173 V CB 1.541 33.297 31.823 -0.111 0.000 0.990 173 V HN 1.021 nan 8.190 nan 0.000 0.430 174 A N 3.569 126.342 122.820 -0.079 0.000 2.437 174 A HA 0.811 5.135 4.320 0.008 0.000 0.293 174 A C 0.138 177.673 177.584 -0.080 0.000 1.038 174 A CA -0.110 51.877 52.037 -0.083 0.000 0.708 174 A CB 1.410 20.355 19.000 -0.093 0.000 1.251 174 A HN 1.081 nan 8.150 nan 0.000 0.409 175 G N 0.303 109.055 108.800 -0.080 0.000 2.491 175 G HA2 0.469 4.433 3.960 0.008 0.000 0.238 175 G HA3 0.469 4.433 3.960 0.008 0.000 0.238 175 G C -0.356 174.500 174.900 -0.073 0.000 1.277 175 G CA -0.053 45.001 45.100 -0.076 0.000 0.851 175 G HN 1.028 nan 8.290 nan 0.000 0.573 176 V N 2.478 122.350 119.914 -0.070 0.000 2.357 176 V HA 0.556 4.681 4.120 0.008 0.000 0.284 176 V C 1.032 177.098 176.094 -0.048 0.000 1.018 176 V CA 0.400 62.663 62.300 -0.063 0.000 0.841 176 V CB 0.926 32.711 31.823 -0.064 0.000 0.991 176 V HN 0.970 nan 8.190 nan 0.000 0.437 177 G N 3.061 111.844 108.800 -0.029 0.000 2.687 177 G HA2 0.003 3.968 3.960 0.008 0.000 0.222 177 G HA3 0.003 3.968 3.960 0.008 0.000 0.222 177 G C 1.404 176.346 174.900 0.070 0.000 1.445 177 G CA 0.993 46.105 45.100 0.021 0.000 0.836 177 G HN 0.653 nan 8.290 nan 0.000 0.598 178 T N -2.015 112.507 114.554 -0.053 0.000 3.067 178 T HA 0.331 4.686 4.350 0.008 0.000 0.261 178 T C 2.041 176.754 174.700 0.022 0.000 1.110 178 T CA 1.153 63.212 62.100 -0.068 0.000 1.113 178 T CB 0.021 68.706 68.868 -0.306 0.000 0.917 178 T HN 1.635 nan 8.240 nan 0.000 0.499 179 G N 0.428 109.217 108.800 -0.017 0.000 2.234 179 G HA2 -0.265 3.700 3.960 0.008 0.000 0.260 179 G HA3 -0.265 3.700 3.960 0.008 0.000 0.260 179 G C 1.262 176.144 174.900 -0.030 0.000 0.987 179 G CA 0.195 45.283 45.100 -0.021 0.000 0.625 179 G HN 0.958 nan 8.290 nan 0.000 0.532 180 G N 0.558 109.348 108.800 -0.018 0.000 2.469 180 G HA2 -0.047 3.918 3.960 0.008 0.000 0.219 180 G HA3 -0.047 3.918 3.960 0.008 0.000 0.219 180 G C 1.957 176.815 174.900 -0.070 0.000 1.150 180 G CA 2.203 47.331 45.100 0.046 0.000 0.763 180 G HN 0.845 nan 8.290 nan 0.000 0.561 181 S N 0.252 115.732 115.700 -0.366 0.000 2.343 181 S HA -0.095 4.380 4.470 0.008 0.000 0.219 181 S C 2.225 176.650 174.600 -0.291 0.000 1.033 181 S CA 1.072 58.844 58.200 -0.713 0.000 1.014 181 S CB -0.325 62.536 63.200 -0.565 0.000 0.915 181 S HN 0.393 nan 8.310 nan 0.000 0.435 182 I N 1.279 121.750 120.570 -0.165 0.000 2.226 182 I HA -0.224 3.951 4.170 0.008 0.000 0.245 182 I C 2.196 178.287 176.117 -0.044 0.000 1.100 182 I CA 1.294 62.543 61.300 -0.086 0.000 1.374 182 I CB -0.395 37.566 38.000 -0.065 0.000 1.057 182 I HN 0.252 nan 8.210 nan 0.000 0.413 183 T N 0.360 114.894 114.554 -0.032 0.000 2.622 183 T HA -0.138 4.216 4.350 0.008 0.000 0.266 183 T C 1.692 176.405 174.700 0.023 0.000 1.047 183 T CA 1.582 63.683 62.100 0.003 0.000 1.159 183 T CB -0.975 67.903 68.868 0.017 0.000 0.863 183 T HN 0.615 nan 8.240 nan 0.000 0.422 184 G N 1.049 109.878 108.800 0.049 0.000 2.421 184 G HA2 -0.129 3.835 3.960 0.008 0.000 0.216 184 G HA3 -0.129 3.835 3.960 0.008 0.000 0.216 184 G C 1.580 176.532 174.900 0.087 0.000 1.171 184 G CA 0.558 45.718 45.100 0.099 0.000 0.775 184 G HN 0.491 nan 8.290 nan 0.000 0.543 185 I N 1.005 121.614 120.570 0.065 0.000 2.208 185 I HA -0.192 3.983 4.170 0.008 0.000 0.245 185 I C 3.014 179.174 176.117 0.071 0.000 1.097 185 I CA 1.256 62.600 61.300 0.074 0.000 1.363 185 I CB -0.178 37.841 38.000 0.031 0.000 1.051 185 I HN 0.104 nan 8.210 nan 0.000 0.413 186 S N 0.260 115.985 115.700 0.040 0.000 2.368 186 S HA -0.112 4.363 4.470 0.008 0.000 0.224 186 S C 2.036 176.654 174.600 0.029 0.000 1.029 186 S CA 1.040 59.263 58.200 0.037 0.000 0.988 186 S CB -0.216 62.996 63.200 0.021 0.000 0.838 186 S HN 0.357 nan 8.310 nan 0.000 0.462 187 R N 1.363 121.874 120.500 0.019 0.000 2.073 187 R HA -0.038 4.307 4.340 0.008 0.000 0.234 187 R C 2.620 178.899 176.300 -0.034 0.000 1.134 187 R CA 1.270 57.366 56.100 -0.007 0.000 0.952 187 R CB -0.606 29.691 30.300 -0.005 0.000 0.850 187 R HN 0.395 nan 8.270 nan 0.000 0.433 188 A N 1.470 124.289 122.820 -0.002 0.000 1.859 188 A HA -0.208 4.117 4.320 0.008 0.000 0.217 188 A C 2.195 179.783 177.584 0.008 0.000 1.198 188 A CA 1.627 53.654 52.037 -0.018 0.000 0.629 188 A CB -0.655 18.430 19.000 0.142 0.000 0.830 188 A HN 0.207 nan 8.150 nan 0.000 0.446 189 I N -0.897 119.751 120.570 0.130 0.000 2.202 189 I HA -0.230 3.945 4.170 0.008 0.000 0.242 189 I C 2.491 178.616 176.117 0.013 0.000 1.091 189 I CA 1.662 63.050 61.300 0.147 0.000 1.368 189 I CB -0.290 37.835 38.000 0.207 0.000 1.058 189 I HN 0.292 nan 8.210 nan 0.000 0.410 190 K N 0.481 120.888 120.400 0.012 0.000 2.116 190 K HA 0.009 4.334 4.320 0.008 0.000 0.203 190 K C 1.965 178.532 176.600 -0.055 0.000 1.052 190 K CA 1.103 57.387 56.287 -0.005 0.000 0.952 190 K CB 0.097 32.604 32.500 0.012 0.000 0.729 190 K HN 0.285 nan 8.250 nan 0.000 0.446 191 L N 0.243 121.412 121.223 -0.090 0.000 2.349 191 L HA 0.004 4.349 4.340 0.008 0.000 0.200 191 L C 1.583 178.328 176.870 -0.209 0.000 1.064 191 L CA 0.500 55.271 54.840 -0.116 0.000 0.821 191 L CB -0.251 41.754 42.059 -0.089 0.000 1.027 191 L HN 0.027 nan 8.230 nan 0.000 0.476 192 D N 0.335 120.535 120.400 -0.334 0.000 2.162 192 D HA -0.076 4.568 4.640 0.008 0.000 0.203 192 D C 1.787 177.615 176.300 -0.786 0.000 0.967 192 D CA 1.442 55.089 54.000 -0.589 0.000 0.840 192 D CB 0.084 40.416 40.800 -0.780 0.000 0.972 192 D HN 0.246 nan 8.370 nan 0.000 0.482 193 F N -0.288 119.398 119.950 -0.440 0.000 2.721 193 F HA 0.317 4.847 4.527 0.005 0.000 0.301 193 F C 1.798 177.305 175.800 -0.488 0.000 1.096 193 F CA 0.101 57.659 58.000 -0.736 0.000 1.308 193 F CB 0.207 38.141 39.000 -1.776 0.000 1.086 193 F HN -0.018 nan 8.300 nan 0.000 0.587 194 G N 1.331 110.028 108.800 -0.172 0.000 2.160 194 G HA2 -0.349 3.616 3.960 0.008 0.000 0.251 194 G HA3 -0.349 3.616 3.960 0.008 0.000 0.251 194 G C 0.312 175.218 174.900 0.009 0.000 1.008 194 G CA 0.245 45.306 45.100 -0.065 0.000 0.724 194 G HN 0.386 nan 8.290 nan 0.000 0.514 195 K N 0.033 120.448 120.400 0.026 0.000 2.213 195 K HA 0.512 4.837 4.320 0.008 0.000 0.270 195 K C 0.519 177.188 176.600 0.114 0.000 1.002 195 K CA -0.754 55.618 56.287 0.141 0.000 0.868 195 K CB 0.733 33.435 32.500 0.336 0.000 1.093 195 K HN 0.063 nan 8.250 nan 0.000 0.454 196 Q N 5.482 125.345 119.800 0.105 0.000 3.184 196 Q HA 0.139 4.484 4.340 0.008 0.000 0.288 196 Q C -0.225 175.834 176.000 0.098 0.000 1.412 196 Q CA -0.204 55.649 55.803 0.083 0.000 0.991 196 Q CB -0.520 28.259 28.738 0.068 0.000 1.688 196 Q HN 0.587 nan 8.270 nan 0.000 0.554 197 I N -2.245 118.389 120.570 0.108 0.000 3.156 197 I HA 0.429 4.604 4.170 0.008 0.000 0.306 197 I C -0.154 176.022 176.117 0.097 0.000 1.048 197 I CA -0.808 60.560 61.300 0.113 0.000 1.207 197 I CB 1.127 39.198 38.000 0.119 0.000 1.456 197 I HN -0.005 nan 8.210 nan 0.000 0.616 198 T N 2.618 117.233 114.554 0.103 0.000 2.738 198 T HA 0.279 4.634 4.350 0.008 0.000 0.298 198 T C -0.105 174.618 174.700 0.038 0.000 0.962 198 T CA -0.371 61.784 62.100 0.091 0.000 0.972 198 T CB 0.513 69.474 68.868 0.154 0.000 0.928 198 T HN 0.591 nan 8.240 nan 0.000 0.474 199 S N 2.934 118.653 115.700 0.031 0.000 2.452 199 S HA 0.404 4.879 4.470 0.008 0.000 0.284 199 S C 0.104 174.699 174.600 -0.008 0.000 1.171 199 S CA -0.752 57.452 58.200 0.007 0.000 1.064 199 S CB 0.641 63.847 63.200 0.011 0.000 0.967 199 S HN 0.503 nan 8.310 nan 0.000 0.484 200 V N 3.213 123.107 119.914 -0.034 0.000 2.334 200 V HA 0.593 4.717 4.120 0.008 0.000 0.281 200 V C 0.356 176.420 176.094 -0.049 0.000 1.016 200 V CA -0.861 61.412 62.300 -0.045 0.000 0.832 200 V CB 1.007 32.782 31.823 -0.080 0.000 0.999 200 V HN 0.954 nan 8.190 nan 0.000 0.439 201 A N 5.122 127.918 122.820 -0.040 0.000 2.354 201 A HA 0.769 5.093 4.320 0.008 0.000 0.269 201 A C -0.353 177.198 177.584 -0.055 0.000 1.109 201 A CA -0.322 51.686 52.037 -0.048 0.000 0.800 201 A CB 0.858 19.834 19.000 -0.040 0.000 1.045 201 A HN 0.691 nan 8.150 nan 0.000 0.489 202 V N 2.881 122.755 119.914 -0.067 0.000 2.555 202 V HA 0.596 4.721 4.120 0.008 0.000 0.302 202 V C -0.100 175.942 176.094 -0.087 0.000 1.038 202 V CA -0.441 61.815 62.300 -0.074 0.000 0.887 202 V CB 1.365 33.142 31.823 -0.078 0.000 0.991 202 V HN 1.102 nan 8.190 nan 0.000 0.434 203 E N 4.659 124.801 120.200 -0.096 0.000 2.429 203 E HA 0.640 4.994 4.350 0.008 0.000 0.276 203 E C -3.186 173.320 176.600 -0.157 0.000 0.953 203 E CA -2.574 53.748 56.400 -0.131 0.000 0.787 203 E CB 2.653 32.286 29.700 -0.111 0.000 1.307 203 E HN 0.349 nan 8.360 nan 0.000 0.458 204 P HA -0.016 nan 4.420 nan 0.000 0.276 204 P C 0.766 177.984 177.300 -0.136 0.000 1.230 204 P CA -0.346 62.608 63.100 -0.244 0.000 0.776 204 P CB 1.143 32.536 31.700 -0.511 0.000 0.888 205 V N 3.159 123.023 119.914 -0.083 0.000 2.546 205 V HA -0.273 3.852 4.120 0.008 0.000 0.254 205 V C 1.552 177.628 176.094 -0.030 0.000 1.076 205 V CA 2.135 64.408 62.300 -0.046 0.000 1.087 205 V CB -0.850 30.956 31.823 -0.028 0.000 0.674 205 V HN 0.545 nan 8.190 nan 0.000 0.470 206 E N -0.417 119.768 120.200 -0.024 0.000 2.274 206 E HA -0.027 4.328 4.350 0.008 0.000 0.194 206 E C 1.288 177.904 176.600 0.027 0.000 0.996 206 E CA 0.903 57.315 56.400 0.020 0.000 0.840 206 E CB 0.047 29.793 29.700 0.076 0.000 0.772 206 E HN 0.427 nan 8.360 nan 0.000 0.491 207 S N 0.386 116.077 115.700 -0.015 0.000 2.359 207 S HA 0.208 4.683 4.470 0.008 0.000 0.148 207 S C -2.665 171.911 174.600 -0.041 0.000 1.610 207 S CA -1.130 57.071 58.200 0.001 0.000 1.274 207 S CB 0.474 63.711 63.200 0.061 0.000 1.380 207 S HN -0.072 nan 8.310 nan 0.000 0.380 208 P HA 0.197 nan 4.420 nan 0.000 0.208 208 P C 1.168 178.452 177.300 -0.026 0.000 1.837 208 P CA -0.243 62.833 63.100 -0.039 0.000 0.953 208 P CB 0.191 31.873 31.700 -0.030 0.000 1.870 209 V N -1.515 118.382 119.914 -0.028 0.000 2.667 209 V HA -0.152 3.972 4.120 0.008 0.000 0.252 209 V C 1.977 178.063 176.094 -0.014 0.000 1.065 209 V CA 0.960 63.252 62.300 -0.013 0.000 1.083 209 V CB -1.244 30.576 31.823 -0.005 0.000 0.692 209 V HN 0.051 nan 8.190 nan 0.000 0.468 210 I N 1.253 121.805 120.570 -0.029 0.000 2.202 210 I HA -0.167 4.008 4.170 0.008 0.000 0.242 210 I C 2.844 178.953 176.117 -0.013 0.000 1.091 210 I CA 1.795 63.082 61.300 -0.022 0.000 1.368 210 I CB -0.615 37.366 38.000 -0.032 0.000 1.058 210 I HN 0.268 nan 8.210 nan 0.000 0.410 211 S N 0.379 116.069 115.700 -0.017 0.000 2.365 211 S HA -0.290 4.185 4.470 0.008 0.000 0.225 211 S C 1.987 176.585 174.600 -0.004 0.000 1.039 211 S CA 1.600 59.794 58.200 -0.010 0.000 1.033 211 S CB -0.431 62.761 63.200 -0.014 0.000 0.887 211 S HN 0.467 nan 8.310 nan 0.000 0.447 212 Q N 0.345 120.143 119.800 -0.003 0.000 2.050 212 Q HA -0.080 4.265 4.340 0.008 0.000 0.202 212 Q C 2.487 178.490 176.000 0.005 0.000 0.980 212 Q CA 1.674 57.478 55.803 0.002 0.000 0.840 212 Q CB -0.584 28.156 28.738 0.004 0.000 0.898 212 Q HN 0.461 nan 8.270 nan 0.000 0.424 213 T N 1.526 116.084 114.554 0.006 0.000 2.607 213 T HA -0.173 4.181 4.350 0.008 0.000 0.267 213 T C 1.773 176.478 174.700 0.009 0.000 1.049 213 T CA 1.240 63.346 62.100 0.010 0.000 1.162 213 T CB -0.337 68.539 68.868 0.013 0.000 0.863 213 T HN 0.183 nan 8.240 nan 0.000 0.424 214 L N 0.473 121.700 121.223 0.006 0.000 2.275 214 L HA 0.042 4.387 4.340 0.008 0.000 0.215 214 L C 2.662 179.536 176.870 0.007 0.000 1.119 214 L CA 0.681 55.525 54.840 0.007 0.000 0.790 214 L CB -0.433 41.629 42.059 0.006 0.000 0.919 214 L HN 0.242 nan 8.230 nan 0.000 0.443 215 A N -0.497 122.326 122.820 0.006 0.000 2.218 215 A HA 0.283 4.608 4.320 0.008 0.000 0.209 215 A C 1.754 179.341 177.584 0.006 0.000 1.168 215 A CA 0.641 52.681 52.037 0.005 0.000 0.804 215 A CB -0.332 18.671 19.000 0.004 0.000 0.834 215 A HN 0.455 nan 8.150 nan 0.000 0.482 216 G N -0.159 108.645 108.800 0.007 0.000 2.198 216 G HA2 -0.254 3.711 3.960 0.008 0.000 0.260 216 G HA3 -0.254 3.711 3.960 0.008 0.000 0.260 216 G C -0.135 174.769 174.900 0.007 0.000 1.025 216 G CA 0.598 45.702 45.100 0.007 0.000 0.769 216 G HN 0.653 nan 8.290 nan 0.000 0.507 217 E N -0.131 120.073 120.200 0.006 0.000 2.250 217 E HA 0.427 4.782 4.350 0.008 0.000 0.265 217 E C 0.431 177.036 176.600 0.008 0.000 1.033 217 E CA -0.826 55.578 56.400 0.006 0.000 0.888 217 E CB 0.968 30.671 29.700 0.005 0.000 1.151 217 E HN 0.296 nan 8.360 nan 0.000 0.412 218 E N 0.974 121.178 120.200 0.007 0.000 2.502 218 E HA -0.033 4.322 4.350 0.008 0.000 0.261 218 E C -0.904 175.702 176.600 0.011 0.000 0.974 218 E CA 0.028 56.433 56.400 0.009 0.000 0.936 218 E CB 0.716 30.421 29.700 0.008 0.000 0.926 218 E HN 0.135 nan 8.360 nan 0.000 0.459 219 V N 6.208 126.130 119.914 0.014 0.000 2.408 219 V HA 0.111 4.235 4.120 0.008 0.000 0.267 219 V C 0.165 176.271 176.094 0.020 0.000 1.047 219 V CA 0.169 62.479 62.300 0.018 0.000 0.937 219 V CB 0.694 32.533 31.823 0.025 0.000 0.999 219 V HN 0.510 nan 8.190 nan 0.000 0.472 220 K N 6.807 127.218 120.400 0.018 0.000 2.592 220 K HA 0.368 4.693 4.320 0.008 0.000 0.212 220 K C -2.630 173.985 176.600 0.025 0.000 1.013 220 K CA -1.480 54.819 56.287 0.020 0.000 1.034 220 K CB 1.643 34.153 32.500 0.015 0.000 1.292 220 K HN 0.429 nan 8.250 nan 0.000 0.521 221 P HA 0.133 nan 4.420 nan 0.000 0.270 221 P C -0.036 177.294 177.300 0.050 0.000 1.223 221 P CA -0.115 63.013 63.100 0.047 0.000 0.785 221 P CB 1.147 32.884 31.700 0.062 0.000 0.923 222 G N 0.427 109.270 108.800 0.071 0.000 2.684 222 G HA2 0.569 4.533 3.960 0.008 0.000 0.290 222 G HA3 0.569 4.533 3.960 0.008 0.000 0.290 222 G C -3.180 171.783 174.900 0.106 0.000 1.425 222 G CA -1.169 43.972 45.100 0.069 0.000 0.822 222 G HN 0.340 nan 8.290 nan 0.000 0.482 223 P HA 0.273 nan 4.420 nan 0.000 0.275 223 P C -0.872 176.474 177.300 0.076 0.000 1.228 223 P CA 0.176 63.286 63.100 0.018 0.000 0.786 223 P CB 0.998 32.695 31.700 -0.005 0.000 0.927 224 H N -0.474 118.602 119.070 0.009 0.000 2.948 224 H HA 0.359 4.920 4.556 0.008 0.000 0.315 224 H C -0.834 174.499 175.328 0.008 0.000 1.360 224 H CA -0.862 55.188 56.048 0.004 0.000 1.125 224 H CB 0.909 30.670 29.762 -0.003 0.000 1.844 224 H HN 0.252 nan 8.280 nan 0.000 0.529 225 K N 0.996 121.478 120.400 0.136 0.000 2.414 225 K HA 0.333 4.658 4.320 0.008 0.000 0.204 225 K C 0.146 176.825 176.600 0.132 0.000 1.026 225 K CA -0.037 56.287 56.287 0.062 0.000 1.108 225 K CB 0.562 33.086 32.500 0.040 0.000 0.855 225 K HN 0.391 nan 8.250 nan 0.000 0.517 226 I N 2.941 123.730 120.570 0.365 0.000 2.227 226 I HA 0.042 4.217 4.170 0.008 0.000 0.297 226 I C -0.007 176.237 176.117 0.213 0.000 1.173 226 I CA -0.206 61.214 61.300 0.201 0.000 1.356 226 I CB -0.185 37.858 38.000 0.071 0.000 1.485 226 I HN -0.005 nan 8.210 nan 0.000 0.604 227 Q N 4.129 124.000 119.800 0.119 0.000 2.263 227 Q HA 0.146 4.491 4.340 0.008 0.000 0.289 227 Q C 1.293 177.380 176.000 0.145 0.000 1.061 227 Q CA 0.984 56.876 55.803 0.148 0.000 0.927 227 Q CB 0.557 29.431 28.738 0.225 0.000 1.154 227 Q HN 0.964 nan 8.270 nan 0.000 0.378 228 G N 2.132 111.023 108.800 0.151 0.000 2.213 228 G HA2 -0.233 3.731 3.960 0.008 0.000 0.226 228 G HA3 -0.233 3.731 3.960 0.008 0.000 0.226 228 G C 0.128 175.083 174.900 0.093 0.000 0.992 228 G CA 0.143 45.313 45.100 0.117 0.000 0.632 228 G HN 0.703 nan 8.290 nan 0.000 0.511 229 I N -3.388 117.250 120.570 0.113 0.000 3.445 229 I HA 0.808 4.983 4.170 0.008 0.000 0.303 229 I C 1.112 177.285 176.117 0.093 0.000 1.129 229 I CA -0.656 60.675 61.300 0.051 0.000 0.989 229 I CB 1.782 39.758 38.000 -0.039 0.000 1.314 229 I HN 1.580 nan 8.210 nan 0.000 0.488 230 G N 1.400 110.172 108.800 -0.048 0.000 2.351 230 G HA2 -0.122 3.843 3.960 0.008 0.000 0.297 230 G HA3 -0.122 3.843 3.960 0.008 0.000 0.297 230 G C 0.611 175.590 174.900 0.133 0.000 1.054 230 G CA 0.396 45.460 45.100 -0.060 0.000 1.123 230 G HN 1.374 nan 8.290 nan 0.000 0.512 231 A N -0.186 122.608 122.820 -0.042 0.000 2.119 231 A HA 0.497 4.822 4.320 0.008 0.000 0.217 231 A C 2.712 180.247 177.584 -0.081 0.000 1.153 231 A CA 1.906 53.873 52.037 -0.117 0.000 0.692 231 A CB -0.289 18.436 19.000 -0.458 0.000 0.799 231 A HN 2.686 nan 8.150 nan 0.000 0.458 232 G N -2.237 106.513 108.800 -0.083 0.000 2.141 232 G HA2 -0.193 3.772 3.960 0.008 0.000 0.242 232 G HA3 -0.193 3.772 3.960 0.008 0.000 0.242 232 G C 0.046 175.022 174.900 0.126 0.000 0.982 232 G CA 0.426 45.554 45.100 0.047 0.000 0.662 232 G HN 1.557 nan 8.290 nan 0.000 0.527 233 F N -1.884 118.045 119.950 -0.036 0.000 2.711 233 F HA 0.795 5.327 4.527 0.008 0.000 0.313 233 F C -0.537 175.249 175.800 -0.023 0.000 1.141 233 F CA -2.354 55.619 58.000 -0.045 0.000 0.941 233 F CB 0.780 39.727 39.000 -0.088 0.000 1.349 233 F HN -0.063 nan 8.300 nan 0.000 0.464 234 I N 3.486 124.142 120.570 0.143 0.000 2.308 234 I HA 0.288 4.463 4.170 0.008 0.000 0.293 234 I C -2.249 173.998 176.117 0.217 0.000 1.078 234 I CA -2.018 59.324 61.300 0.071 0.000 1.292 234 I CB -0.012 38.037 38.000 0.082 0.000 1.423 234 I HN 0.389 nan 8.210 nan 0.000 0.493 235 P HA 0.244 nan 4.420 nan 0.000 0.277 235 P C 0.600 178.038 177.300 0.231 0.000 1.240 235 P CA -0.565 62.732 63.100 0.328 0.000 0.798 235 P CB 1.311 33.222 31.700 0.352 0.000 0.979 236 K N 0.908 121.453 120.400 0.242 0.000 2.152 236 K HA -0.120 4.205 4.320 0.008 0.000 0.206 236 K C 1.071 177.743 176.600 0.119 0.000 1.048 236 K CA 1.244 57.621 56.287 0.150 0.000 0.933 236 K CB -0.207 32.370 32.500 0.130 0.000 0.721 236 K HN 0.408 nan 8.250 nan 0.000 0.447 237 N N 0.999 119.781 118.700 0.137 0.000 2.449 237 N HA -0.035 4.709 4.740 0.008 0.000 0.191 237 N C -0.307 175.241 175.510 0.063 0.000 1.161 237 N CA 0.164 53.266 53.050 0.087 0.000 0.863 237 N CB 0.095 38.626 38.487 0.073 0.000 0.980 237 N HN 0.041 nan 8.380 nan 0.000 0.458 238 L N 1.544 122.806 121.223 0.065 0.000 2.259 238 L HA 0.229 4.574 4.340 0.008 0.000 0.288 238 L C -0.302 176.588 176.870 0.032 0.000 1.051 238 L CA -0.518 54.343 54.840 0.034 0.000 0.824 238 L CB 0.671 42.742 42.059 0.021 0.000 1.206 238 L HN -0.159 nan 8.230 nan 0.000 0.429 239 D N 4.618 125.032 120.400 0.023 0.000 2.453 239 D HA 0.081 4.726 4.640 0.008 0.000 0.223 239 D C 1.206 177.515 176.300 0.015 0.000 1.183 239 D CA 0.098 54.111 54.000 0.021 0.000 0.933 239 D CB 0.442 41.253 40.800 0.018 0.000 1.038 239 D HN 0.642 nan 8.370 nan 0.000 0.513 240 L N 1.957 123.190 121.223 0.017 0.000 2.187 240 L HA -0.185 4.160 4.340 0.008 0.000 0.213 240 L C 2.270 179.147 176.870 0.012 0.000 1.100 240 L CA 0.651 55.499 54.840 0.013 0.000 0.765 240 L CB -0.279 41.789 42.059 0.015 0.000 0.904 240 L HN 0.276 nan 8.230 nan 0.000 0.437 241 S N 0.653 116.361 115.700 0.013 0.000 2.419 241 S HA -0.150 4.324 4.470 0.008 0.000 0.235 241 S C 1.592 176.199 174.600 0.012 0.000 1.019 241 S CA 1.557 59.764 58.200 0.012 0.000 0.982 241 S CB -0.262 62.944 63.200 0.011 0.000 0.789 241 S HN 0.531 nan 8.310 nan 0.000 0.490 242 I N -1.608 118.969 120.570 0.012 0.000 3.956 242 I HA 0.331 4.506 4.170 0.008 0.000 0.333 242 I C -0.224 175.900 176.117 0.013 0.000 1.302 242 I CA -0.443 60.865 61.300 0.013 0.000 1.122 242 I CB -0.156 37.851 38.000 0.012 0.000 1.013 242 I HN -0.047 nan 8.210 nan 0.000 0.405 243 I N 2.615 123.192 120.570 0.010 0.000 2.352 243 I HA 0.152 4.327 4.170 0.008 0.000 0.290 243 I C 0.594 176.720 176.117 0.016 0.000 1.036 243 I CA 0.221 61.526 61.300 0.008 0.000 1.336 243 I CB 0.606 38.607 38.000 0.002 0.000 1.407 243 I HN 0.230 nan 8.210 nan 0.000 0.497 244 D N 5.227 125.640 120.400 0.022 0.000 2.277 244 D HA 0.075 4.720 4.640 0.008 0.000 0.209 244 D C 0.881 177.202 176.300 0.036 0.000 0.970 244 D CA 0.713 54.733 54.000 0.034 0.000 0.874 244 D CB 1.009 41.840 40.800 0.052 0.000 0.982 244 D HN 0.452 nan 8.370 nan 0.000 0.504 245 R N 0.203 120.719 120.500 0.026 0.000 2.626 245 R HA 0.436 4.781 4.340 0.008 0.000 0.274 245 R C -1.921 174.381 176.300 0.003 0.000 1.031 245 R CA -0.461 55.654 56.100 0.025 0.000 0.898 245 R CB 2.445 32.771 30.300 0.043 0.000 1.222 245 R HN -0.259 nan 8.270 nan 0.000 0.455 246 V N 3.466 123.380 119.914 -0.000 0.000 2.444 246 V HA 0.409 4.533 4.120 0.008 0.000 0.294 246 V C -0.630 175.454 176.094 -0.017 0.000 1.022 246 V CA -0.847 61.444 62.300 -0.015 0.000 0.850 246 V CB 1.727 33.540 31.823 -0.017 0.000 0.992 246 V HN 0.650 nan 8.190 nan 0.000 0.426 247 E N 2.628 122.810 120.200 -0.029 0.000 2.179 247 E HA 0.510 4.865 4.350 0.008 0.000 0.275 247 E C -0.078 176.498 176.600 -0.040 0.000 0.945 247 E CA -0.353 56.030 56.400 -0.029 0.000 0.792 247 E CB 2.281 31.960 29.700 -0.035 0.000 1.125 247 E HN 0.823 nan 8.360 nan 0.000 0.397 248 T N -1.283 113.251 114.554 -0.035 0.000 2.867 248 T HA 0.676 5.031 4.350 0.008 0.000 0.282 248 T C 0.060 174.735 174.700 -0.042 0.000 1.000 248 T CA -0.714 61.359 62.100 -0.045 0.000 1.042 248 T CB 1.109 69.954 68.868 -0.039 0.000 0.973 248 T HN 0.096 nan 8.240 nan 0.000 0.465 249 V N 2.648 122.529 119.914 -0.055 0.000 2.841 249 V HA 0.477 4.601 4.120 0.008 0.000 0.310 249 V C -0.452 175.612 176.094 -0.049 0.000 1.090 249 V CA -1.204 61.069 62.300 -0.046 0.000 0.930 249 V CB 2.022 33.814 31.823 -0.052 0.000 1.014 249 V HN 1.184 nan 8.190 nan 0.000 0.425 250 D N 1.829 122.211 120.400 -0.030 0.000 2.312 250 D HA 0.344 4.989 4.640 0.008 0.000 0.248 250 D C 0.935 177.226 176.300 -0.016 0.000 1.086 250 D CA -0.308 53.680 54.000 -0.020 0.000 0.948 250 D CB 1.582 42.376 40.800 -0.009 0.000 1.162 250 D HN 0.254 nan 8.370 nan 0.000 0.446 251 S N 0.362 116.064 115.700 0.003 0.000 2.368 251 S HA -0.162 4.313 4.470 0.008 0.000 0.225 251 S C 1.143 175.740 174.600 -0.004 0.000 1.030 251 S CA 1.157 59.365 58.200 0.013 0.000 0.999 251 S CB -0.403 62.825 63.200 0.047 0.000 0.844 251 S HN 0.556 nan 8.310 nan 0.000 0.459 252 D N 1.207 121.605 120.400 -0.003 0.000 2.104 252 D HA -0.069 4.576 4.640 0.008 0.000 0.194 252 D C 2.136 178.428 176.300 -0.014 0.000 0.994 252 D CA 1.404 55.399 54.000 -0.008 0.000 0.830 252 D CB -0.822 39.976 40.800 -0.004 0.000 0.959 252 D HN 0.308 nan 8.370 nan 0.000 0.452 253 T N 0.603 115.151 114.554 -0.010 0.000 2.746 253 T HA -0.117 4.237 4.350 0.008 0.000 0.267 253 T C 1.994 176.686 174.700 -0.014 0.000 1.039 253 T CA 1.475 63.572 62.100 -0.006 0.000 1.142 253 T CB -0.369 68.498 68.868 -0.001 0.000 0.866 253 T HN 0.200 nan 8.240 nan 0.000 0.444 254 A N 1.382 124.185 122.820 -0.029 0.000 1.892 254 A HA -0.067 4.258 4.320 0.008 0.000 0.218 254 A C 2.323 179.867 177.584 -0.067 0.000 1.188 254 A CA 1.421 53.427 52.037 -0.052 0.000 0.631 254 A CB -0.957 18.007 19.000 -0.060 0.000 0.822 254 A HN 0.474 nan 8.150 nan 0.000 0.447 255 L N -0.985 120.200 121.223 -0.064 0.000 2.017 255 L HA -0.190 4.154 4.340 0.008 0.000 0.208 255 L C 3.131 179.955 176.870 -0.077 0.000 1.073 255 L CA 1.114 55.903 54.840 -0.086 0.000 0.745 255 L CB -0.556 41.462 42.059 -0.069 0.000 0.894 255 L HN 0.449 nan 8.230 nan 0.000 0.432 256 A N -0.553 122.242 122.820 -0.042 0.000 1.933 256 A HA -0.196 4.129 4.320 0.008 0.000 0.218 256 A C 2.340 179.929 177.584 0.008 0.000 1.175 256 A CA 2.323 54.346 52.037 -0.023 0.000 0.628 256 A CB -0.864 18.131 19.000 -0.008 0.000 0.814 256 A HN 0.412 nan 8.150 nan 0.000 0.444 257 T N 0.177 114.745 114.554 0.024 0.000 2.777 257 T HA 0.050 4.405 4.350 0.008 0.000 0.266 257 T C 2.243 176.960 174.700 0.029 0.000 1.040 257 T CA 1.388 63.541 62.100 0.089 0.000 1.141 257 T CB -0.416 68.486 68.868 0.056 0.000 0.868 257 T HN 0.585 nan 8.240 nan 0.000 0.444 258 A N 2.024 124.809 122.820 -0.058 0.000 1.902 258 A HA -0.131 4.194 4.320 0.008 0.000 0.217 258 A C 2.377 179.910 177.584 -0.085 0.000 1.181 258 A CA 1.404 53.380 52.037 -0.100 0.000 0.623 258 A CB -0.513 18.390 19.000 -0.162 0.000 0.818 258 A HN 0.411 nan 8.150 nan 0.000 0.443 259 R N -0.734 119.706 120.500 -0.099 0.000 2.105 259 R HA -0.110 4.235 4.340 0.008 0.000 0.239 259 R C 2.449 178.744 176.300 -0.008 0.000 1.135 259 R CA 1.574 57.617 56.100 -0.095 0.000 0.967 259 R CB -0.305 29.932 30.300 -0.106 0.000 0.861 259 R HN 0.493 nan 8.270 nan 0.000 0.442 260 R N 0.530 121.066 120.500 0.060 0.000 2.075 260 R HA -0.061 4.284 4.340 0.008 0.000 0.232 260 R C 2.391 178.819 176.300 0.214 0.000 1.126 260 R CA 1.054 57.235 56.100 0.135 0.000 0.963 260 R CB -0.406 30.026 30.300 0.219 0.000 0.858 260 R HN 0.201 nan 8.270 nan 0.000 0.435 261 L N 0.389 121.732 121.223 0.200 0.000 2.043 261 L HA -0.264 4.081 4.340 0.008 0.000 0.212 261 L C 2.609 179.534 176.870 0.092 0.000 1.075 261 L CA 1.563 56.479 54.840 0.127 0.000 0.752 261 L CB -0.346 41.697 42.059 -0.027 0.000 0.891 261 L HN 0.258 nan 8.230 nan 0.000 0.432 262 M N -1.026 118.605 119.600 0.052 0.000 2.059 262 M HA -0.195 4.290 4.480 0.008 0.000 0.259 262 M C 2.500 178.839 176.300 0.065 0.000 1.072 262 M CA 2.095 57.427 55.300 0.053 0.000 1.117 262 M CB -0.558 32.059 32.600 0.028 0.000 1.320 262 M HN 0.311 nan 8.290 nan 0.000 0.408 263 A N -0.197 122.654 122.820 0.052 0.000 1.968 263 A HA -0.112 4.213 4.320 0.008 0.000 0.217 263 A C 1.822 179.432 177.584 0.043 0.000 1.169 263 A CA 1.477 53.537 52.037 0.039 0.000 0.638 263 A CB -0.423 18.584 19.000 0.013 0.000 0.812 263 A HN 0.577 nan 8.150 nan 0.000 0.446 264 E N -1.209 119.037 120.200 0.077 0.000 2.372 264 E HA 0.020 4.375 4.350 0.008 0.000 0.201 264 E C 0.993 177.747 176.600 0.257 0.000 0.938 264 E CA 0.354 56.811 56.400 0.095 0.000 0.944 264 E CB 0.256 29.964 29.700 0.014 0.000 0.937 264 E HN 0.521 nan 8.360 nan 0.000 0.495 265 E N -0.294 120.039 120.200 0.221 0.000 2.490 265 E HA 0.104 4.459 4.350 0.008 0.000 0.209 265 E C 0.876 177.542 176.600 0.109 0.000 0.971 265 E CA 0.478 56.988 56.400 0.184 0.000 0.988 265 E CB 1.399 31.207 29.700 0.181 0.000 1.029 265 E HN 0.260 nan 8.360 nan 0.000 0.496 266 G N 2.473 111.330 108.800 0.095 0.000 2.221 266 G HA2 -0.278 3.687 3.960 0.008 0.000 0.265 266 G HA3 -0.278 3.687 3.960 0.008 0.000 0.265 266 G C 0.121 175.058 174.900 0.061 0.000 1.041 266 G CA 0.324 45.467 45.100 0.071 0.000 0.807 266 G HN 0.227 nan 8.290 nan 0.000 0.502 267 I N 0.346 120.952 120.570 0.060 0.000 2.355 267 I HA 0.327 4.502 4.170 0.008 0.000 0.288 267 I C 0.778 176.924 176.117 0.048 0.000 0.999 267 I CA -0.840 60.486 61.300 0.044 0.000 1.163 267 I CB 1.505 39.517 38.000 0.020 0.000 1.316 267 I HN -0.056 nan 8.210 nan 0.000 0.454 268 L N 6.976 128.237 121.223 0.063 0.000 2.395 268 L HA 0.390 4.735 4.340 0.008 0.000 0.268 268 L C 0.629 177.550 176.870 0.086 0.000 1.223 268 L CA -0.187 54.708 54.840 0.091 0.000 1.093 268 L CB -0.097 42.026 42.059 0.107 0.000 1.349 268 L HN 0.663 nan 8.230 nan 0.000 0.427 269 A N 1.820 124.667 122.820 0.046 0.000 2.303 269 A HA 0.728 5.053 4.320 0.008 0.000 0.317 269 A C 0.545 178.125 177.584 -0.007 0.000 1.149 269 A CA -0.151 51.892 52.037 0.010 0.000 0.822 269 A CB 0.975 19.944 19.000 -0.051 0.000 1.131 269 A HN 0.559 nan 8.150 nan 0.000 0.493 270 G N -0.189 108.592 108.800 -0.032 0.000 2.588 270 G HA2 0.428 4.393 3.960 0.008 0.000 0.281 270 G HA3 0.428 4.393 3.960 0.008 0.000 0.281 270 G C 0.834 175.482 174.900 -0.421 0.000 1.236 270 G CA -0.512 44.413 45.100 -0.293 0.000 0.969 270 G HN 0.647 nan 8.290 nan 0.000 0.504 271 I N 0.363 120.502 120.570 -0.718 0.000 2.163 271 I HA -0.238 3.937 4.170 0.008 0.000 0.243 271 I C 3.086 179.060 176.117 -0.238 0.000 1.085 271 I CA 2.001 63.054 61.300 -0.413 0.000 1.347 271 I CB -0.274 37.486 38.000 -0.399 0.000 1.044 271 I HN 0.561 nan 8.210 nan 0.000 0.408 272 S N -0.182 115.395 115.700 -0.206 0.000 2.419 272 S HA -0.137 4.338 4.470 0.008 0.000 0.233 272 S C 2.027 176.561 174.600 -0.110 0.000 1.016 272 S CA 1.429 59.562 58.200 -0.112 0.000 0.974 272 S CB -0.458 62.708 63.200 -0.056 0.000 0.786 272 S HN 0.341 nan 8.310 nan 0.000 0.492 273 S N 1.693 117.318 115.700 -0.125 0.000 2.368 273 S HA 0.075 4.550 4.470 0.008 0.000 0.224 273 S C 2.121 176.636 174.600 -0.142 0.000 1.029 273 S CA 1.049 59.180 58.200 -0.116 0.000 0.988 273 S CB -1.092 62.048 63.200 -0.099 0.000 0.838 273 S HN 0.775 nan 8.310 nan 0.000 0.462 274 G N 1.351 110.063 108.800 -0.146 0.000 2.418 274 G HA2 -0.063 3.902 3.960 0.008 0.000 0.217 274 G HA3 -0.063 3.902 3.960 0.008 0.000 0.217 274 G C 1.552 176.385 174.900 -0.112 0.000 1.158 274 G CA 0.920 45.940 45.100 -0.134 0.000 0.771 274 G HN 0.563 nan 8.290 nan 0.000 0.545 275 A N 1.322 124.080 122.820 -0.103 0.000 1.858 275 A HA 0.238 4.562 4.320 0.008 0.000 0.216 275 A C 2.858 180.386 177.584 -0.092 0.000 1.190 275 A CA 2.415 54.400 52.037 -0.087 0.000 0.617 275 A CB -0.968 17.980 19.000 -0.087 0.000 0.827 275 A HN 0.823 nan 8.150 nan 0.000 0.443 276 A N -0.638 122.120 122.820 -0.104 0.000 1.883 276 A HA -0.054 4.271 4.320 0.008 0.000 0.217 276 A C 2.245 179.754 177.584 -0.125 0.000 1.186 276 A CA 1.989 53.962 52.037 -0.107 0.000 0.624 276 A CB -1.024 17.913 19.000 -0.105 0.000 0.822 276 A HN 0.440 nan 8.150 nan 0.000 0.444 277 V N -0.264 119.549 119.914 -0.167 0.000 2.427 277 V HA -0.211 3.913 4.120 0.008 0.000 0.248 277 V C 3.032 179.041 176.094 -0.142 0.000 1.051 277 V CA 1.797 63.956 62.300 -0.235 0.000 1.048 277 V CB -1.186 30.366 31.823 -0.452 0.000 0.666 277 V HN 0.628 nan 8.190 nan 0.000 0.456 278 A N 0.095 122.866 122.820 -0.081 0.000 1.902 278 A HA -0.133 4.192 4.320 0.008 0.000 0.217 278 A C 2.431 180.012 177.584 -0.006 0.000 1.181 278 A CA 2.121 54.160 52.037 0.003 0.000 0.623 278 A CB -0.746 18.257 19.000 0.006 0.000 0.818 278 A HN 0.560 nan 8.150 nan 0.000 0.443 279 A N -0.155 122.640 122.820 -0.042 0.000 1.877 279 A HA 0.170 4.495 4.320 0.008 0.000 0.216 279 A C 2.518 180.068 177.584 -0.058 0.000 1.186 279 A CA 2.097 54.106 52.037 -0.047 0.000 0.620 279 A CB -1.054 17.908 19.000 -0.063 0.000 0.822 279 A HN 1.079 nan 8.150 nan 0.000 0.443 280 A N -0.307 122.465 122.820 -0.079 0.000 1.933 280 A HA -0.195 4.129 4.320 0.008 0.000 0.218 280 A C 1.862 179.420 177.584 -0.043 0.000 1.175 280 A CA 2.154 54.133 52.037 -0.096 0.000 0.628 280 A CB -0.637 18.297 19.000 -0.111 0.000 0.814 280 A HN 0.494 nan 8.150 nan 0.000 0.444 281 D N -0.733 119.678 120.400 0.020 0.000 2.144 281 D HA -0.155 4.490 4.640 0.008 0.000 0.200 281 D C 2.110 178.454 176.300 0.073 0.000 0.978 281 D CA 1.216 55.279 54.000 0.106 0.000 0.833 281 D CB -0.195 40.747 40.800 0.236 0.000 0.961 281 D HN 0.465 nan 8.370 nan 0.000 0.470 282 R N -0.043 120.484 120.500 0.045 0.000 2.073 282 R HA -0.077 4.268 4.340 0.008 0.000 0.234 282 R C 2.401 178.732 176.300 0.053 0.000 1.134 282 R CA 0.971 57.097 56.100 0.042 0.000 0.952 282 R CB -0.308 30.009 30.300 0.027 0.000 0.850 282 R HN 0.243 nan 8.270 nan 0.000 0.433 283 L N 0.318 121.545 121.223 0.006 0.000 2.083 283 L HA -0.097 4.248 4.340 0.008 0.000 0.209 283 L C 2.705 179.632 176.870 0.095 0.000 1.083 283 L CA 1.274 56.112 54.840 -0.002 0.000 0.752 283 L CB -0.635 41.210 42.059 -0.357 0.000 0.899 283 L HN 0.298 nan 8.230 nan 0.000 0.433 284 A N 0.108 122.952 122.820 0.040 0.000 2.067 284 A HA -0.151 4.174 4.320 0.008 0.000 0.219 284 A C 2.077 179.759 177.584 0.163 0.000 1.158 284 A CA 1.299 53.398 52.037 0.104 0.000 0.661 284 A CB -0.248 18.800 19.000 0.080 0.000 0.801 284 A HN 0.352 nan 8.150 nan 0.000 0.452 285 K N -0.533 119.942 120.400 0.125 0.000 2.387 285 K HA 0.333 4.658 4.320 0.008 0.000 0.198 285 K C -0.616 176.025 176.600 0.068 0.000 1.022 285 K CA -0.192 56.142 56.287 0.078 0.000 1.128 285 K CB 0.188 32.718 32.500 0.050 0.000 0.853 285 K HN 0.383 nan 8.250 nan 0.000 0.523 286 L N 1.542 122.849 121.223 0.140 0.000 2.290 286 L HA 0.178 4.523 4.340 0.008 0.000 0.284 286 L C -1.667 175.249 176.870 0.076 0.000 1.078 286 L CA -2.010 52.899 54.840 0.115 0.000 0.815 286 L CB 0.924 43.099 42.059 0.193 0.000 1.162 286 L HN -0.181 nan 8.230 nan 0.000 0.435 287 P HA -0.244 nan 4.420 nan 0.000 0.217 287 P C 1.201 178.471 177.300 -0.049 0.000 1.148 287 P CA 1.285 64.377 63.100 -0.015 0.000 0.834 287 P CB 0.122 31.802 31.700 -0.034 0.000 0.783 288 E N -1.432 118.679 120.200 -0.148 0.000 2.265 288 E HA -0.162 4.193 4.350 0.008 0.000 0.196 288 E C 0.640 176.976 176.600 -0.439 0.000 0.996 288 E CA 1.026 57.226 56.400 -0.335 0.000 0.832 288 E CB -0.834 28.566 29.700 -0.501 0.000 0.756 288 E HN 0.256 nan 8.360 nan 0.000 0.491 289 F N 0.315 120.284 119.950 0.032 0.000 2.647 289 F HA 0.482 5.014 4.527 0.008 0.000 0.300 289 F C 1.918 177.753 175.800 0.059 0.000 1.106 289 F CA -0.208 57.815 58.000 0.039 0.000 1.313 289 F CB 0.482 39.504 39.000 0.035 0.000 1.007 289 F HN 0.072 nan 8.300 nan 0.000 0.536 290 A N -0.289 122.640 122.820 0.182 0.000 1.902 290 A HA -0.154 4.171 4.320 0.008 0.000 0.217 290 A C 1.611 179.286 177.584 0.151 0.000 1.181 290 A CA 1.875 54.038 52.037 0.210 0.000 0.623 290 A CB -0.354 18.755 19.000 0.182 0.000 0.818 290 A HN 0.221 nan 8.150 nan 0.000 0.443 291 D N -0.236 120.226 120.400 0.104 0.000 2.525 291 D HA 0.164 4.808 4.640 0.008 0.000 0.229 291 D C -0.386 175.956 176.300 0.071 0.000 1.202 291 D CA 0.146 54.184 54.000 0.065 0.000 0.828 291 D CB 0.310 41.133 40.800 0.040 0.000 1.008 291 D HN 0.430 nan 8.370 nan 0.000 0.493 292 K N 1.013 121.485 120.400 0.119 0.000 2.221 292 K HA 0.341 4.665 4.320 0.008 0.000 0.258 292 K C -0.563 176.087 176.600 0.085 0.000 0.944 292 K CA -1.036 55.331 56.287 0.134 0.000 0.823 292 K CB 2.614 35.280 32.500 0.278 0.000 1.113 292 K HN -0.104 nan 8.250 nan 0.000 0.431 293 L N 4.801 126.051 121.223 0.044 0.000 2.278 293 L HA 0.321 4.666 4.340 0.008 0.000 0.287 293 L C -0.887 175.977 176.870 -0.009 0.000 1.072 293 L CA 0.079 54.921 54.840 0.005 0.000 0.819 293 L CB 0.136 42.182 42.059 -0.021 0.000 1.176 293 L HN 0.496 nan 8.230 nan 0.000 0.435 294 I N 6.070 126.622 120.570 -0.031 0.000 2.312 294 I HA 0.328 4.503 4.170 0.008 0.000 0.290 294 I C -0.572 175.508 176.117 -0.062 0.000 1.008 294 I CA -0.617 60.641 61.300 -0.071 0.000 1.226 294 I CB 1.461 39.393 38.000 -0.114 0.000 1.371 294 I HN 0.244 nan 8.210 nan 0.000 0.468 295 V N 7.474 127.353 119.914 -0.057 0.000 2.398 295 V HA 0.432 4.557 4.120 0.008 0.000 0.286 295 V C -0.046 176.011 176.094 -0.061 0.000 1.026 295 V CA -0.642 61.629 62.300 -0.049 0.000 0.868 295 V CB 1.929 33.736 31.823 -0.027 0.000 0.982 295 V HN 0.396 nan 8.190 nan 0.000 0.443 296 V N 5.469 125.341 119.914 -0.069 0.000 2.540 296 V HA 0.479 4.604 4.120 0.008 0.000 0.302 296 V C -0.162 175.890 176.094 -0.070 0.000 1.035 296 V CA -0.716 61.535 62.300 -0.082 0.000 0.873 296 V CB 1.973 33.731 31.823 -0.109 0.000 0.992 296 V HN 0.582 nan 8.190 nan 0.000 0.428 297 I N 5.474 126.003 120.570 -0.068 0.000 2.416 297 I HA 0.248 4.423 4.170 0.008 0.000 0.288 297 I C 0.005 176.086 176.117 -0.061 0.000 1.051 297 I CA 0.051 61.317 61.300 -0.057 0.000 1.375 297 I CB 0.925 38.886 38.000 -0.066 0.000 1.407 297 I HN 0.433 nan 8.210 nan 0.000 0.516 298 L N 8.929 130.125 121.223 -0.045 0.000 2.297 298 L HA 0.265 4.610 4.340 0.008 0.000 0.277 298 L C -1.559 175.306 176.870 -0.008 0.000 1.040 298 L CA -1.408 53.408 54.840 -0.040 0.000 0.867 298 L CB 1.014 43.048 42.059 -0.041 0.000 1.244 298 L HN 0.298 nan 8.230 nan 0.000 0.433 299 P HA -0.096 nan 4.420 nan 0.000 0.222 299 P C 0.282 177.624 177.300 0.071 0.000 1.147 299 P CA 0.817 63.933 63.100 0.026 0.000 0.790 299 P CB 0.358 32.070 31.700 0.019 0.000 0.780 300 S N -3.104 112.656 115.700 0.101 0.000 2.672 300 S HA 0.769 5.244 4.470 0.008 0.000 0.271 300 S C -1.307 173.415 174.600 0.204 0.000 1.171 300 S CA -0.847 57.461 58.200 0.180 0.000 0.817 300 S CB 1.412 64.792 63.200 0.300 0.000 1.150 300 S HN 0.039 nan 8.310 nan 0.000 0.478 301 A N 0.603 123.575 122.820 0.254 0.000 2.337 301 A HA 0.802 5.127 4.320 0.008 0.000 0.331 301 A C 0.926 178.703 177.584 0.321 0.000 1.137 301 A CA -0.445 51.724 52.037 0.219 0.000 0.807 301 A CB 1.038 20.131 19.000 0.155 0.000 1.250 301 A HN 0.923 nan 8.150 nan 0.000 0.468 302 S N 0.229 116.101 115.700 0.286 0.000 2.383 302 S HA -0.163 4.312 4.470 0.008 0.000 0.229 302 S C 1.515 176.383 174.600 0.446 0.000 1.030 302 S CA 2.093 60.550 58.200 0.430 0.000 1.002 302 S CB -0.279 63.175 63.200 0.422 0.000 0.829 302 S HN 0.814 nan 8.310 nan 0.000 0.467 303 E N 0.571 120.878 120.200 0.178 0.000 2.204 303 E HA -0.097 4.258 4.350 0.008 0.000 0.194 303 E C 2.071 178.638 176.600 -0.055 0.000 0.989 303 E CA 0.407 56.808 56.400 0.002 0.000 0.824 303 E CB -0.081 29.570 29.700 -0.082 0.000 0.756 303 E HN 0.313 nan 8.360 nan 0.000 0.477 304 R N -0.100 120.339 120.500 -0.102 0.000 2.341 304 R HA -0.125 4.219 4.340 0.008 0.000 0.213 304 R C 0.392 176.345 176.300 -0.578 0.000 1.082 304 R CA 0.993 56.863 56.100 -0.383 0.000 1.017 304 R CB 0.156 30.134 30.300 -0.537 0.000 0.860 304 R HN 0.213 nan 8.270 nan 0.000 0.473 305 Y N -1.469 118.905 120.300 0.123 0.000 2.682 305 Y HA 0.194 4.749 4.550 0.007 0.000 0.251 305 Y C 0.974 177.034 175.900 0.266 0.000 1.172 305 Y CA -0.483 57.724 58.100 0.179 0.000 1.186 305 Y CB 0.324 38.900 38.460 0.192 0.000 1.216 305 Y HN -0.065 nan 8.280 nan 0.000 0.540 306 L N 0.038 121.351 121.223 0.150 0.000 2.079 306 L HA -0.223 4.121 4.340 0.008 0.000 0.210 306 L C 1.887 178.791 176.870 0.056 0.000 1.081 306 L CA 1.972 56.745 54.840 -0.110 0.000 0.752 306 L CB -0.162 41.686 42.059 -0.351 0.000 0.896 306 L HN 0.284 nan 8.230 nan 0.000 0.433 307 S N -2.423 113.318 115.700 0.069 0.000 2.660 307 S HA 0.087 4.561 4.470 0.008 0.000 0.227 307 S C 0.641 175.312 174.600 0.118 0.000 0.948 307 S CA -0.142 58.102 58.200 0.074 0.000 0.948 307 S CB -0.790 62.426 63.200 0.026 0.000 0.779 307 S HN 0.453 nan 8.310 nan 0.000 0.487 308 T N -2.504 112.166 114.554 0.195 0.000 2.923 308 T HA 0.762 5.117 4.350 0.008 0.000 0.281 308 T C 1.457 176.252 174.700 0.157 0.000 0.995 308 T CA -0.295 61.911 62.100 0.177 0.000 0.985 308 T CB 1.125 70.136 68.868 0.238 0.000 1.114 308 T HN 0.105 nan 8.240 nan 0.000 0.548 309 A N 0.192 123.071 122.820 0.098 0.000 2.093 309 A HA -0.072 4.253 4.320 0.008 0.000 0.222 309 A C 2.104 179.701 177.584 0.022 0.000 1.162 309 A CA 1.744 53.814 52.037 0.055 0.000 0.655 309 A CB -1.174 17.843 19.000 0.028 0.000 0.805 309 A HN 0.838 nan 8.150 nan 0.000 0.461 310 L N -1.939 119.293 121.223 0.015 0.000 2.079 310 L HA 0.028 4.373 4.340 0.008 0.000 0.210 310 L C 0.680 177.349 176.870 -0.334 0.000 1.081 310 L CA 1.535 56.270 54.840 -0.176 0.000 0.752 310 L CB -0.497 41.436 42.059 -0.211 0.000 0.896 310 L HN 0.311 nan 8.230 nan 0.000 0.433 311 F N 0.000 119.973 119.950 0.039 0.000 2.286 311 F HA 0.000 4.532 4.527 0.008 0.000 0.279 311 F CA 0.000 58.019 58.000 0.031 0.000 1.383 311 F CB 0.000 39.022 39.000 0.037 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574