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 2zun_1_A DATA FIRST_RESID 34 DATA SEQUENCE QTPTGIYYEV RGDTIYMINV TSGEETPIHL FGVNWFGFET PNHVVHGLWK DATA SEQUENCE RNWEDMLLQI KSLGFNAIRL PFcTESVKPG TQPIGIDYSK NPDLRGLDSL DATA SEQUENCE QIMEKIIKKA GDLGIFVLLD YHRIGcTHIE PLWYTEDFSE EDFINTWIEV DATA SEQUENCE AKRFGKYWNV IGADLKNEPH SVTSPPAAYT DGTGATWGMG NPATDWNLAA DATA SEQUENCE ERIGKAILKV APHWLIFVEG TQFTNPKTDS SYKWGYNAWW GGNLMAVKDY DATA SEQUENCE PVNLPKNKLV YSPHVYGPDV YNQPYFGPAK GFPDNLPDIW YHHFGYVKLE DATA SEQUENCE LGYSVVIGEF GGKYGHGGDP RDVIWQNKLV DWMIENKFCD FFYWSWNPDS DATA SEQUENCE GDTGGILQDD WTTIWEDKYN NLKRLMD 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 176.140 176.000 0.234 0.000 1.003 34 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 34 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 35 T N 2.096 116.695 114.554 0.075 0.000 3.097 35 T HA 0.534 4.891 4.350 0.012 0.000 0.332 35 T C -2.331 172.271 174.700 -0.165 0.000 1.269 35 T CA -1.098 60.946 62.100 -0.092 0.000 1.076 35 T CB 1.221 70.135 68.868 0.077 0.000 1.209 35 T HN 0.445 nan 8.240 nan 0.000 0.474 36 P HA 0.079 nan 4.420 nan 0.000 0.225 36 P C 1.225 178.490 177.300 -0.058 0.000 1.156 36 P CA 0.902 63.904 63.100 -0.164 0.000 0.787 36 P CB 0.026 31.618 31.700 -0.179 0.000 0.802 37 T N -5.728 108.817 114.554 -0.014 0.000 3.014 37 T HA 0.382 4.739 4.350 0.012 0.000 0.250 37 T C 1.560 176.325 174.700 0.108 0.000 1.060 37 T CA 0.762 62.938 62.100 0.125 0.000 1.040 37 T CB -0.283 68.779 68.868 0.324 0.000 0.971 37 T HN 0.186 nan 8.240 nan 0.000 0.497 38 G N 1.312 110.156 108.800 0.074 0.000 2.175 38 G HA2 -0.140 3.828 3.960 0.012 0.000 0.244 38 G HA3 -0.140 3.828 3.960 0.012 0.000 0.244 38 G C -0.116 174.836 174.900 0.087 0.000 0.982 38 G CA 0.035 45.169 45.100 0.056 0.000 0.641 38 G HN 0.543 nan 8.290 nan 0.000 0.527 39 I N 0.120 120.786 120.570 0.160 0.000 2.474 39 I HA 0.589 4.766 4.170 0.012 0.000 0.294 39 I C -0.633 175.577 176.117 0.154 0.000 1.005 39 I CA -1.550 59.829 61.300 0.132 0.000 1.113 39 I CB 1.549 39.675 38.000 0.210 0.000 1.289 39 I HN 0.136 nan 8.210 nan 0.000 0.436 40 Y N 6.067 126.314 120.300 -0.087 0.000 2.391 40 Y HA 0.515 5.073 4.550 0.012 0.000 0.341 40 Y C -1.385 174.431 175.900 -0.140 0.000 0.965 40 Y CA -0.676 57.428 58.100 0.007 0.000 1.067 40 Y CB 1.535 40.036 38.460 0.068 0.000 1.199 40 Y HN 0.382 nan 8.280 nan 0.000 0.450 41 Y N 3.968 124.200 120.300 -0.113 0.000 2.342 41 Y HA 0.467 5.023 4.550 0.011 0.000 0.334 41 Y C -0.343 175.554 175.900 -0.006 0.000 1.067 41 Y CA -0.718 57.388 58.100 0.010 0.000 1.128 41 Y CB 1.562 40.015 38.460 -0.012 0.000 1.200 41 Y HN 0.587 nan 8.280 nan 0.000 0.464 42 E N -0.095 120.296 120.200 0.319 0.000 2.392 42 E HA 0.682 5.040 4.350 0.012 0.000 0.279 42 E C -2.144 174.608 176.600 0.255 0.000 0.964 42 E CA -1.120 55.449 56.400 0.281 0.000 0.777 42 E CB 1.801 31.716 29.700 0.358 0.000 1.249 42 E HN 0.259 nan 8.360 nan 0.000 0.449 43 V N 2.177 122.203 119.914 0.187 0.000 2.383 43 V HA 0.440 4.568 4.120 0.012 0.000 0.275 43 V C -0.173 176.017 176.094 0.161 0.000 1.036 43 V CA -0.562 61.838 62.300 0.167 0.000 0.889 43 V CB 0.765 32.648 31.823 0.101 0.000 0.985 43 V HN 0.574 nan 8.190 nan 0.000 0.459 44 R N 3.578 124.201 120.500 0.206 0.000 2.439 44 R HA 0.631 4.979 4.340 0.012 0.000 0.310 44 R C 0.813 177.195 176.300 0.136 0.000 0.955 44 R CA 0.118 56.285 56.100 0.111 0.000 0.853 44 R CB 1.792 32.075 30.300 -0.028 0.000 1.171 44 R HN 1.002 nan 8.270 nan 0.000 0.449 45 G N 3.257 112.102 108.800 0.074 0.000 2.565 45 G HA2 -0.398 3.569 3.960 0.012 0.000 0.295 45 G HA3 -0.398 3.569 3.960 0.012 0.000 0.295 45 G C 0.047 174.985 174.900 0.064 0.000 1.165 45 G CA 0.686 45.816 45.100 0.049 0.000 0.977 45 G HN 0.758 nan 8.290 nan 0.000 0.546 46 D N 0.251 120.685 120.400 0.056 0.000 2.538 46 D HA 0.415 5.062 4.640 0.012 0.000 0.231 46 D C 0.492 176.818 176.300 0.044 0.000 1.229 46 D CA 0.683 54.712 54.000 0.049 0.000 0.828 46 D CB 0.053 40.852 40.800 -0.002 0.000 1.035 46 D HN 0.509 nan 8.370 nan 0.000 0.495 47 T N 0.601 115.207 114.554 0.088 0.000 2.841 47 T HA 0.492 4.849 4.350 0.012 0.000 0.283 47 T C 0.285 175.036 174.700 0.085 0.000 1.000 47 T CA -0.595 61.532 62.100 0.046 0.000 0.977 47 T CB 1.792 70.677 68.868 0.028 0.000 0.979 47 T HN 0.035 nan 8.240 nan 0.000 0.446 48 I N 2.994 123.552 120.570 -0.020 0.000 2.365 48 I HA 0.369 4.546 4.170 0.012 0.000 0.291 48 I C -0.766 175.322 176.117 -0.049 0.000 1.004 48 I CA -0.568 60.750 61.300 0.030 0.000 1.311 48 I CB 0.628 38.610 38.000 -0.030 0.000 1.401 48 I HN 0.589 nan 8.210 nan 0.000 0.491 49 Y N 5.511 125.861 120.300 0.084 0.000 2.524 49 Y HA 0.560 5.117 4.550 0.012 0.000 0.344 49 Y C 0.000 175.996 175.900 0.159 0.000 1.012 49 Y CA -0.851 57.309 58.100 0.099 0.000 1.068 49 Y CB 2.191 40.708 38.460 0.094 0.000 1.249 49 Y HN 0.437 nan 8.280 nan 0.000 0.468 50 M N 4.288 124.061 119.600 0.288 0.000 2.311 50 M HA 0.622 5.110 4.480 0.012 0.000 0.325 50 M C -2.049 174.350 176.300 0.166 0.000 1.061 50 M CA -0.351 55.069 55.300 0.200 0.000 0.957 50 M CB 0.949 33.705 32.600 0.261 0.000 1.646 50 M HN 0.621 nan 8.290 nan 0.000 0.434 51 I N 4.433 125.067 120.570 0.107 0.000 2.378 51 I HA 0.335 4.512 4.170 0.012 0.000 0.291 51 I C -0.455 175.698 176.117 0.061 0.000 0.992 51 I CA -0.719 60.643 61.300 0.104 0.000 1.154 51 I CB 1.727 39.804 38.000 0.129 0.000 1.315 51 I HN 0.648 nan 8.210 nan 0.000 0.448 52 N N 6.076 124.800 118.700 0.038 0.000 2.501 52 N HA 0.124 4.871 4.740 0.012 0.000 0.245 52 N C 0.661 176.176 175.510 0.008 0.000 0.974 52 N CA -0.438 52.618 53.050 0.010 0.000 0.941 52 N CB 1.801 40.274 38.487 -0.022 0.000 1.122 52 N HN 0.532 nan 8.380 nan 0.000 0.507 53 V N 1.828 121.751 119.914 0.015 0.000 2.913 53 V HA -0.081 4.046 4.120 0.012 0.000 0.260 53 V C 1.526 177.613 176.094 -0.011 0.000 1.098 53 V CA 1.614 63.914 62.300 -0.001 0.000 1.121 53 V CB -0.947 30.877 31.823 0.001 0.000 0.714 53 V HN 0.509 nan 8.190 nan 0.000 0.487 54 T N 1.616 116.161 114.554 -0.015 0.000 2.852 54 T HA -0.055 4.302 4.350 0.012 0.000 0.256 54 T C 2.026 176.713 174.700 -0.022 0.000 1.038 54 T CA 1.858 63.945 62.100 -0.021 0.000 1.141 54 T CB -0.276 68.575 68.868 -0.028 0.000 0.869 54 T HN 0.825 nan 8.240 nan 0.000 0.439 55 S N 0.207 115.893 115.700 -0.025 0.000 2.501 55 S HA 0.341 4.818 4.470 0.012 0.000 0.220 55 S C 1.944 176.537 174.600 -0.012 0.000 0.997 55 S CA 0.726 58.913 58.200 -0.021 0.000 0.919 55 S CB -0.137 63.048 63.200 -0.026 0.000 0.778 55 S HN 0.710 nan 8.310 nan 0.000 0.523 56 G N 1.035 109.829 108.800 -0.010 0.000 2.179 56 G HA2 -0.324 3.643 3.960 0.012 0.000 0.260 56 G HA3 -0.324 3.643 3.960 0.012 0.000 0.260 56 G C -0.102 174.802 174.900 0.006 0.000 0.977 56 G CA 0.287 45.384 45.100 -0.005 0.000 0.641 56 G HN 0.769 nan 8.290 nan 0.000 0.533 57 E N 0.831 121.037 120.200 0.010 0.000 2.384 57 E HA 0.470 4.828 4.350 0.012 0.000 0.266 57 E C 0.080 176.712 176.600 0.054 0.000 1.012 57 E CA 0.201 56.618 56.400 0.028 0.000 0.901 57 E CB 0.290 30.003 29.700 0.023 0.000 0.967 57 E HN 0.434 nan 8.360 nan 0.000 0.435 58 E N 3.376 123.624 120.200 0.080 0.000 2.281 58 E HA 0.284 4.641 4.350 0.012 0.000 0.266 58 E C -1.642 175.081 176.600 0.205 0.000 0.893 58 E CA -0.591 55.891 56.400 0.137 0.000 0.798 58 E CB 1.092 30.851 29.700 0.098 0.000 1.245 58 E HN 0.595 nan 8.360 nan 0.000 0.410 59 T N 1.329 116.032 114.554 0.247 0.000 2.896 59 T HA 0.661 5.019 4.350 0.012 0.000 0.297 59 T C -2.834 171.902 174.700 0.059 0.000 1.108 59 T CA -2.164 60.054 62.100 0.196 0.000 1.004 59 T CB 1.717 70.641 68.868 0.093 0.000 1.159 59 T HN 0.189 nan 8.240 nan 0.000 0.499 60 P HA 0.553 nan 4.420 nan 0.000 0.276 60 P C -0.611 176.500 177.300 -0.315 0.000 1.244 60 P CA -0.692 61.946 63.100 -0.769 0.000 0.801 60 P CB 0.603 31.872 31.700 -0.718 0.000 1.006 61 I N -1.528 118.858 120.570 -0.307 0.000 3.042 61 I HA 0.608 4.785 4.170 0.012 0.000 0.310 61 I C -0.259 175.668 176.117 -0.318 0.000 1.117 61 I CA -1.115 59.999 61.300 -0.310 0.000 1.003 61 I CB 2.407 40.205 38.000 -0.336 0.000 1.228 61 I HN 0.385 nan 8.210 nan 0.000 0.443 62 H N 3.040 121.929 119.070 -0.302 0.000 2.679 62 H HA 0.662 5.225 4.556 0.013 0.000 0.367 62 H C -1.678 173.375 175.328 -0.458 0.000 1.162 62 H CA -1.285 54.534 56.048 -0.382 0.000 1.181 62 H CB 2.384 31.796 29.762 -0.583 0.000 1.693 62 H HN 0.551 nan 8.280 nan 0.000 0.538 63 L N 2.602 123.688 121.223 -0.230 0.000 2.318 63 L HA 0.245 4.593 4.340 0.012 0.000 0.277 63 L C -1.137 175.515 176.870 -0.363 0.000 1.008 63 L CA -0.665 53.982 54.840 -0.322 0.000 0.846 63 L CB 0.663 42.507 42.059 -0.358 0.000 1.220 63 L HN 0.411 nan 8.230 nan 0.000 0.423 64 F N 2.218 121.987 119.950 -0.303 0.000 2.309 64 F HA 0.550 5.084 4.527 0.012 0.000 0.366 64 F C 0.910 176.498 175.800 -0.354 0.000 1.104 64 F CA -1.229 56.463 58.000 -0.513 0.000 1.179 64 F CB 0.990 40.001 39.000 0.018 0.000 1.437 64 F HN 0.347 nan 8.300 nan 0.000 0.528 65 G N 1.001 109.371 108.800 -0.717 0.000 2.537 65 G HA2 0.729 4.697 3.960 0.012 0.000 0.323 65 G HA3 0.729 4.697 3.960 0.012 0.000 0.323 65 G C -1.174 173.703 174.900 -0.038 0.000 1.207 65 G CA -0.871 44.023 45.100 -0.344 0.000 0.976 65 G HN 0.442 nan 8.290 nan 0.000 0.487 66 V N -2.005 117.928 119.914 0.033 0.000 3.007 66 V HA 0.661 4.789 4.120 0.012 0.000 0.311 66 V C -0.892 175.315 176.094 0.188 0.000 1.120 66 V CA -1.550 60.760 62.300 0.016 0.000 0.980 66 V CB 1.848 33.462 31.823 -0.349 0.000 1.033 66 V HN 0.591 nan 8.190 nan 0.000 0.429 67 N N 2.788 121.581 118.700 0.155 0.000 2.434 67 N HA 0.488 5.235 4.740 0.012 0.000 0.272 67 N C -1.485 174.088 175.510 0.105 0.000 1.040 67 N CA -0.231 52.875 53.050 0.093 0.000 0.956 67 N CB 1.118 39.584 38.487 -0.035 0.000 1.108 67 N HN 0.879 nan 8.380 nan 0.000 0.481 68 W N 6.642 127.905 121.300 -0.062 0.000 2.336 68 W HA 0.360 5.029 4.660 0.014 0.000 0.315 68 W C -1.561 174.916 176.519 -0.070 0.000 1.016 68 W CA -1.906 55.403 57.345 -0.060 0.000 1.318 68 W CB -0.137 29.306 29.460 -0.029 0.000 1.247 68 W HN 0.402 nan 8.180 nan 0.000 0.414 69 F N 2.876 122.807 119.950 -0.032 0.000 2.450 69 F HA 0.928 5.462 4.527 0.012 0.000 0.328 69 F C 0.804 176.377 175.800 -0.378 0.000 1.068 69 F CA -0.376 57.490 58.000 -0.224 0.000 1.007 69 F CB 1.758 40.599 39.000 -0.265 0.000 1.251 69 F HN 0.513 nan 8.300 nan 0.000 0.492 70 G N 0.621 109.337 108.800 -0.139 0.000 3.611 70 G HA2 -0.196 3.772 3.960 0.012 0.000 0.217 70 G HA3 -0.196 3.772 3.960 0.012 0.000 0.217 70 G C 0.481 175.307 174.900 -0.124 0.000 1.023 70 G CA -0.202 44.695 45.100 -0.339 0.000 0.887 70 G HN 0.553 nan 8.290 nan 0.000 0.420 71 F N 2.715 122.621 119.950 -0.073 0.000 2.641 71 F HA 0.150 4.686 4.527 0.014 0.000 0.298 71 F C 2.447 178.278 175.800 0.052 0.000 1.146 71 F CA 1.548 59.540 58.000 -0.014 0.000 1.464 71 F CB 0.448 39.417 39.000 -0.052 0.000 1.101 71 F HN 0.358 nan 8.300 nan 0.000 0.585 72 E N 0.150 120.461 120.200 0.185 0.000 2.481 72 E HA 0.041 4.398 4.350 0.012 0.000 0.198 72 E C 0.583 177.246 176.600 0.106 0.000 1.027 72 E CA 0.386 56.870 56.400 0.140 0.000 0.900 72 E CB -0.760 28.984 29.700 0.074 0.000 0.993 72 E HN 0.313 nan 8.360 nan 0.000 0.482 73 T N -2.326 112.272 114.554 0.074 0.000 2.922 73 T HA 0.440 4.798 4.350 0.012 0.000 0.281 73 T C -2.134 172.449 174.700 -0.195 0.000 1.005 73 T CA -1.959 60.173 62.100 0.053 0.000 0.982 73 T CB 1.833 70.840 68.868 0.230 0.000 1.158 73 T HN -0.354 nan 8.240 nan 0.000 0.566 74 P HA 0.037 nan 4.420 nan 0.000 0.225 74 P C 0.802 177.835 177.300 -0.445 0.000 1.148 74 P CA 0.720 63.621 63.100 -0.333 0.000 0.779 74 P CB -0.179 31.480 31.700 -0.067 0.000 0.780 75 N N -1.526 117.047 118.700 -0.212 0.000 2.244 75 N HA -0.120 4.628 4.740 0.012 0.000 0.183 75 N C 0.154 175.625 175.510 -0.065 0.000 1.016 75 N CA 0.678 53.675 53.050 -0.089 0.000 0.866 75 N CB -0.738 37.761 38.487 0.020 0.000 0.980 75 N HN 0.184 nan 8.380 nan 0.000 0.430 76 H N -1.851 117.257 119.070 0.064 0.000 2.791 76 H HA -0.122 4.441 4.556 0.013 0.000 0.302 76 H C -0.722 174.551 175.328 -0.092 0.000 1.198 76 H CA 0.887 56.980 56.048 0.074 0.000 1.145 76 H CB -1.900 27.921 29.762 0.099 0.000 1.385 76 H HN 0.139 nan 8.280 nan 0.000 0.409 77 V N -0.595 119.104 119.914 -0.357 0.000 3.108 77 V HA 0.371 4.498 4.120 0.012 0.000 0.287 77 V C -0.092 175.416 176.094 -0.978 0.000 1.436 77 V CA -0.433 61.248 62.300 -1.031 0.000 1.001 77 V CB 2.405 33.923 31.823 -0.508 0.000 1.141 77 V HN 0.292 nan 8.190 nan 0.000 0.443 78 V N 3.317 122.321 119.914 -1.516 0.000 2.843 78 V HA 0.231 4.359 4.120 0.012 0.000 0.305 78 V C 0.672 176.463 176.094 -0.506 0.000 1.120 78 V CA 0.250 61.904 62.300 -1.076 0.000 1.254 78 V CB -0.602 30.147 31.823 -1.790 0.000 0.901 78 V HN 0.952 nan 8.190 nan 0.000 0.503 79 H N 2.636 121.464 119.070 -0.404 0.000 2.597 79 H HA 0.500 5.064 4.556 0.012 0.000 0.370 79 H C 1.466 176.257 175.328 -0.895 0.000 1.281 79 H CA -0.186 55.623 56.048 -0.398 0.000 1.422 79 H CB 1.005 30.749 29.762 -0.030 0.000 1.524 79 H HN 1.173 nan 8.280 nan 0.000 0.607 80 G N 0.472 107.878 108.800 -2.323 0.000 2.195 80 G HA2 -0.264 3.704 3.960 0.012 0.000 0.246 80 G HA3 -0.264 3.704 3.960 0.012 0.000 0.246 80 G C 0.836 174.661 174.900 -1.792 0.000 0.984 80 G CA 0.305 43.462 45.100 -3.238 0.000 0.633 80 G HN 0.511 nan 8.290 nan 0.000 0.525 81 L N -0.178 120.414 121.223 -1.052 0.000 2.650 81 L HA 0.177 4.524 4.340 0.012 0.000 0.235 81 L C 2.352 178.997 176.870 -0.374 0.000 1.149 81 L CA 1.024 55.564 54.840 -0.500 0.000 0.887 81 L CB -0.653 41.251 42.059 -0.258 0.000 1.021 81 L HN 0.671 nan 8.230 nan 0.000 0.441 82 W N -0.961 120.117 121.300 -0.369 0.000 2.863 82 W HA 0.128 4.795 4.660 0.012 0.000 0.258 82 W C 1.937 178.302 176.519 -0.258 0.000 1.298 82 W CA -0.120 57.050 57.345 -0.292 0.000 1.451 82 W CB -0.162 29.130 29.460 -0.281 0.000 1.107 82 W HN -0.144 nan 8.180 nan 0.000 0.641 83 K N 0.269 120.380 120.400 -0.481 0.000 2.464 83 K HA 0.240 4.567 4.320 0.012 0.000 0.206 83 K C 0.225 176.671 176.600 -0.257 0.000 1.186 83 K CA 0.329 56.438 56.287 -0.296 0.000 0.990 83 K CB 0.312 32.593 32.500 -0.364 0.000 1.003 83 K HN -0.222 nan 8.250 nan 0.000 0.562 84 R N 0.423 120.727 120.500 -0.327 0.000 2.808 84 R HA 0.246 4.593 4.340 0.012 0.000 0.272 84 R C -1.082 175.153 176.300 -0.108 0.000 0.995 84 R CA -0.750 55.242 56.100 -0.181 0.000 0.917 84 R CB 0.916 31.120 30.300 -0.160 0.000 1.217 84 R HN 0.137 nan 8.270 nan 0.000 0.471 85 N N 2.129 120.790 118.700 -0.065 0.000 2.514 85 N HA 0.032 4.779 4.740 0.012 0.000 0.277 85 N C 1.189 176.697 175.510 -0.003 0.000 1.126 85 N CA -0.279 52.745 53.050 -0.042 0.000 0.978 85 N CB 0.785 39.201 38.487 -0.118 0.000 1.106 85 N HN 0.647 nan 8.380 nan 0.000 0.461 86 W N 4.168 125.493 121.300 0.042 0.000 2.374 86 W HA -0.103 4.565 4.660 0.014 0.000 0.288 86 W C 1.067 177.675 176.519 0.148 0.000 1.218 86 W CA 0.614 58.057 57.345 0.163 0.000 1.245 86 W CB -0.488 29.049 29.460 0.129 0.000 1.126 86 W HN 0.661 nan 8.180 nan 0.000 0.545 87 E N 0.875 120.548 120.200 -0.879 0.000 2.112 87 E HA -0.174 4.183 4.350 0.012 0.000 0.190 87 E C 1.709 178.093 176.600 -0.360 0.000 0.979 87 E CA 1.395 57.282 56.400 -0.856 0.000 0.814 87 E CB -0.134 28.847 29.700 -1.198 0.000 0.762 87 E HN -0.078 nan 8.360 nan 0.000 0.460 88 D N 0.045 120.277 120.400 -0.279 0.000 2.178 88 D HA -0.161 4.486 4.640 0.012 0.000 0.201 88 D C 1.814 178.044 176.300 -0.116 0.000 0.980 88 D CA 0.851 54.754 54.000 -0.162 0.000 0.842 88 D CB 0.007 40.735 40.800 -0.121 0.000 0.948 88 D HN 0.254 nan 8.370 nan 0.000 0.472 89 M N -0.094 119.445 119.600 -0.101 0.000 2.099 89 M HA -0.076 4.412 4.480 0.012 0.000 0.262 89 M C 2.378 178.485 176.300 -0.322 0.000 1.067 89 M CA 0.834 56.036 55.300 -0.164 0.000 1.124 89 M CB -0.736 31.688 32.600 -0.293 0.000 1.353 89 M HN 0.077 nan 8.290 nan 0.000 0.410 90 L N -0.202 120.903 121.223 -0.198 0.000 2.083 90 L HA -0.225 4.123 4.340 0.012 0.000 0.209 90 L C 2.439 179.202 176.870 -0.177 0.000 1.083 90 L CA 1.005 55.742 54.840 -0.171 0.000 0.752 90 L CB -0.703 41.365 42.059 0.014 0.000 0.899 90 L HN 0.278 nan 8.230 nan 0.000 0.433 91 L N -0.683 120.454 121.223 -0.143 0.000 2.056 91 L HA -0.233 4.114 4.340 0.012 0.000 0.207 91 L C 2.729 179.537 176.870 -0.103 0.000 1.078 91 L CA 1.237 56.012 54.840 -0.108 0.000 0.749 91 L CB -0.432 41.568 42.059 -0.099 0.000 0.901 91 L HN 0.364 nan 8.230 nan 0.000 0.433 92 Q N 0.500 120.232 119.800 -0.113 0.000 2.079 92 Q HA -0.204 4.144 4.340 0.012 0.000 0.200 92 Q C 2.346 178.267 176.000 -0.132 0.000 0.974 92 Q CA 1.502 57.270 55.803 -0.059 0.000 0.840 92 Q CB -0.009 28.767 28.738 0.064 0.000 0.898 92 Q HN 0.500 nan 8.270 nan 0.000 0.430 93 I N 0.771 121.096 120.570 -0.409 0.000 2.163 93 I HA -0.323 3.854 4.170 0.012 0.000 0.243 93 I C 2.549 178.638 176.117 -0.046 0.000 1.085 93 I CA 1.599 62.595 61.300 -0.506 0.000 1.347 93 I CB -0.268 37.234 38.000 -0.831 0.000 1.044 93 I HN 0.211 nan 8.210 nan 0.000 0.408 94 K N 1.057 121.415 120.400 -0.071 0.000 2.097 94 K HA -0.188 4.139 4.320 0.012 0.000 0.206 94 K C 2.253 178.861 176.600 0.013 0.000 1.049 94 K CA 1.780 58.070 56.287 0.006 0.000 0.933 94 K CB -0.131 32.360 32.500 -0.015 0.000 0.717 94 K HN 0.364 nan 8.250 nan 0.000 0.442 95 S N 0.464 116.156 115.700 -0.014 0.000 2.419 95 S HA -0.123 4.354 4.470 0.012 0.000 0.233 95 S C 1.690 176.284 174.600 -0.009 0.000 1.016 95 S CA 1.020 59.213 58.200 -0.011 0.000 0.974 95 S CB -0.428 62.758 63.200 -0.025 0.000 0.786 95 S HN 0.363 nan 8.310 nan 0.000 0.492 96 L N 0.988 122.210 121.223 -0.003 0.000 2.599 96 L HA 0.330 4.678 4.340 0.012 0.000 0.230 96 L C 1.864 178.679 176.870 -0.092 0.000 1.141 96 L CA 0.364 55.181 54.840 -0.038 0.000 0.877 96 L CB -0.494 41.537 42.059 -0.047 0.000 1.009 96 L HN 0.627 nan 8.230 nan 0.000 0.447 97 G N -0.867 107.893 108.800 -0.067 0.000 2.176 97 G HA2 -0.271 3.696 3.960 0.012 0.000 0.232 97 G HA3 -0.271 3.696 3.960 0.012 0.000 0.232 97 G C 0.108 174.981 174.900 -0.046 0.000 0.986 97 G CA -0.550 44.508 45.100 -0.069 0.000 0.643 97 G HN 0.137 nan 8.290 nan 0.000 0.522 98 F N 1.311 121.357 119.950 0.161 0.000 2.382 98 F HA 0.529 5.063 4.527 0.013 0.000 0.331 98 F C 1.290 177.150 175.800 0.101 0.000 1.121 98 F CA -0.301 57.792 58.000 0.156 0.000 1.183 98 F CB 1.003 40.029 39.000 0.044 0.000 1.207 98 F HN 0.160 nan 8.300 nan 0.000 0.555 99 N N 0.488 119.369 118.700 0.302 0.000 2.240 99 N HA 0.439 5.187 4.740 0.012 0.000 0.240 99 N C -1.049 174.547 175.510 0.143 0.000 1.277 99 N CA -0.025 53.117 53.050 0.153 0.000 0.873 99 N CB 0.670 39.230 38.487 0.121 0.000 1.222 99 N HN 0.523 nan 8.380 nan 0.000 0.507 100 A N 0.312 123.221 122.820 0.149 0.000 2.589 100 A HA 0.745 5.072 4.320 0.012 0.000 0.296 100 A C -1.644 176.073 177.584 0.223 0.000 1.062 100 A CA -0.635 51.515 52.037 0.188 0.000 0.686 100 A CB 1.188 20.268 19.000 0.133 0.000 1.282 100 A HN 0.150 nan 8.150 nan 0.000 0.404 101 I N 1.124 121.857 120.570 0.270 0.000 2.533 101 I HA 0.468 4.645 4.170 0.012 0.000 0.290 101 I C 0.025 176.214 176.117 0.119 0.000 1.056 101 I CA -0.500 60.929 61.300 0.214 0.000 1.057 101 I CB 2.188 40.249 38.000 0.102 0.000 1.240 101 I HN 0.790 nan 8.210 nan 0.000 0.423 102 R N 5.780 126.283 120.500 0.006 0.000 2.265 102 R HA 0.565 4.913 4.340 0.012 0.000 0.319 102 R C -1.584 174.665 176.300 -0.084 0.000 1.006 102 R CA -0.561 55.331 56.100 -0.347 0.000 0.880 102 R CB 1.049 30.977 30.300 -0.620 0.000 1.077 102 R HN 0.510 nan 8.270 nan 0.000 0.454 103 L N 7.886 129.048 121.223 -0.100 0.000 2.337 103 L HA 0.493 4.840 4.340 0.012 0.000 0.269 103 L C -2.434 174.448 176.870 0.021 0.000 1.018 103 L CA -2.235 52.590 54.840 -0.026 0.000 0.876 103 L CB 1.653 43.651 42.059 -0.101 0.000 1.236 103 L HN 0.611 nan 8.230 nan 0.000 0.436 104 P HA 0.329 nan 4.420 nan 0.000 0.271 104 P C -1.301 176.035 177.300 0.060 0.000 1.218 104 P CA 0.134 63.218 63.100 -0.026 0.000 0.780 104 P CB 0.526 32.085 31.700 -0.234 0.000 0.901 105 F N 0.238 120.173 119.950 -0.024 0.000 2.662 105 F HA 0.724 5.256 4.527 0.009 0.000 0.312 105 F C -1.113 174.648 175.800 -0.065 0.000 1.113 105 F CA -1.283 56.667 58.000 -0.083 0.000 0.951 105 F CB 0.518 39.333 39.000 -0.309 0.000 1.344 105 F HN 0.480 nan 8.300 nan 0.000 0.462 106 c N -0.807 117.906 118.600 0.188 0.000 2.719 106 c HA 0.636 5.213 4.570 0.012 0.000 0.327 106 c C 1.435 175.572 174.090 0.077 0.000 1.238 106 c CA 0.260 56.650 56.329 0.102 0.000 1.727 106 c CB 1.117 43.707 42.510 0.134 0.000 2.256 106 c HN 1.062 nan 8.230 nan 0.000 0.489 107 T N 0.309 114.852 114.554 -0.018 0.000 2.653 107 T HA -0.278 4.080 4.350 0.012 0.000 0.268 107 T C 1.467 176.140 174.700 -0.045 0.000 1.035 107 T CA 2.495 64.545 62.100 -0.084 0.000 1.154 107 T CB -0.463 68.346 68.868 -0.098 0.000 0.862 107 T HN 0.948 nan 8.240 nan 0.000 0.441 108 E N 0.870 121.070 120.200 0.001 0.000 2.058 108 E HA -0.141 4.217 4.350 0.012 0.000 0.194 108 E C 2.359 178.923 176.600 -0.059 0.000 0.997 108 E CA 1.386 57.769 56.400 -0.029 0.000 0.801 108 E CB -0.258 29.431 29.700 -0.019 0.000 0.746 108 E HN 0.347 nan 8.360 nan 0.000 0.450 109 S N -0.268 115.455 115.700 0.039 0.000 2.419 109 S HA -0.140 4.338 4.470 0.012 0.000 0.235 109 S C 1.635 176.170 174.600 -0.108 0.000 1.019 109 S CA 1.183 59.415 58.200 0.053 0.000 0.982 109 S CB -0.033 63.307 63.200 0.234 0.000 0.789 109 S HN 0.417 nan 8.310 nan 0.000 0.490 110 V N 0.041 119.845 119.914 -0.183 0.000 3.514 110 V HA 0.266 4.393 4.120 0.012 0.000 0.301 110 V C 0.247 176.246 176.094 -0.159 0.000 1.346 110 V CA -0.393 61.749 62.300 -0.264 0.000 1.156 110 V CB -1.024 30.492 31.823 -0.512 0.000 1.029 110 V HN 0.374 nan 8.190 nan 0.000 0.428 111 K N 0.183 120.517 120.400 -0.109 0.000 2.164 111 K HA 0.684 5.011 4.320 0.012 0.000 0.258 111 K C -3.069 173.489 176.600 -0.070 0.000 0.951 111 K CA -2.273 53.968 56.287 -0.075 0.000 0.844 111 K CB 0.963 33.437 32.500 -0.044 0.000 1.099 111 K HN -0.035 nan 8.250 nan 0.000 0.435 112 P HA -0.055 nan 4.420 nan 0.000 0.265 112 P C 0.610 177.882 177.300 -0.046 0.000 1.187 112 P CA 1.187 64.256 63.100 -0.052 0.000 0.766 112 P CB 0.445 32.119 31.700 -0.043 0.000 0.820 113 G N 1.140 109.914 108.800 -0.042 0.000 2.176 113 G HA2 -0.219 3.748 3.960 0.012 0.000 0.253 113 G HA3 -0.219 3.748 3.960 0.012 0.000 0.253 113 G C 0.273 175.142 174.900 -0.050 0.000 0.979 113 G CA 0.070 45.147 45.100 -0.039 0.000 0.641 113 G HN 0.616 nan 8.290 nan 0.000 0.530 114 T N 2.086 116.596 114.554 -0.074 0.000 2.814 114 T HA 0.426 4.783 4.350 0.012 0.000 0.297 114 T C 0.254 174.915 174.700 -0.065 0.000 0.956 114 T CA 0.080 62.104 62.100 -0.127 0.000 1.123 114 T CB 1.481 70.207 68.868 -0.236 0.000 0.902 114 T HN 0.265 nan 8.240 nan 0.000 0.528 115 Q N 4.610 124.383 119.800 -0.045 0.000 2.288 115 Q HA 0.223 4.571 4.340 0.012 0.000 0.258 115 Q C -2.158 173.897 176.000 0.092 0.000 0.957 115 Q CA -1.755 54.064 55.803 0.027 0.000 0.919 115 Q CB 1.189 29.947 28.738 0.032 0.000 1.185 115 Q HN 0.424 nan 8.270 nan 0.000 0.408 116 P HA 0.358 nan 4.420 nan 0.000 0.282 116 P C -0.627 176.741 177.300 0.114 0.000 1.249 116 P CA -0.247 62.936 63.100 0.137 0.000 0.806 116 P CB 1.272 33.025 31.700 0.088 0.000 0.984 117 I N 0.630 121.251 120.570 0.085 0.000 2.509 117 I HA 0.506 4.683 4.170 0.012 0.000 0.293 117 I C 0.619 176.737 176.117 0.002 0.000 1.020 117 I CA -0.508 60.820 61.300 0.047 0.000 1.088 117 I CB 1.957 39.976 38.000 0.032 0.000 1.267 117 I HN 0.682 nan 8.210 nan 0.000 0.430 118 G N 6.045 114.838 108.800 -0.011 0.000 2.392 118 G HA2 -0.125 3.842 3.960 0.012 0.000 0.215 118 G HA3 -0.125 3.842 3.960 0.012 0.000 0.215 118 G C -0.695 174.220 174.900 0.025 0.000 1.097 118 G CA -0.674 44.436 45.100 0.017 0.000 0.840 118 G HN 0.461 nan 8.290 nan 0.000 0.492 119 I N 0.454 120.927 120.570 -0.162 0.000 2.533 119 I HA 0.299 4.477 4.170 0.012 0.000 0.290 119 I C -0.818 175.019 176.117 -0.467 0.000 1.056 119 I CA -0.945 60.126 61.300 -0.382 0.000 1.057 119 I CB 2.054 39.624 38.000 -0.717 0.000 1.240 119 I HN 0.134 nan 8.210 nan 0.000 0.423 120 D N 5.691 125.927 120.400 -0.273 0.000 2.365 120 D HA 0.096 4.744 4.640 0.012 0.000 0.237 120 D C 0.414 176.598 176.300 -0.193 0.000 1.190 120 D CA 0.065 53.969 54.000 -0.159 0.000 0.867 120 D CB 0.648 41.417 40.800 -0.051 0.000 1.050 120 D HN 0.332 nan 8.370 nan 0.000 0.491 121 Y N 1.958 122.281 120.300 0.038 0.000 2.421 121 Y HA -0.150 4.407 4.550 0.012 0.000 0.292 121 Y C 2.655 178.579 175.900 0.041 0.000 1.136 121 Y CA 0.813 58.938 58.100 0.042 0.000 1.255 121 Y CB -0.307 38.172 38.460 0.033 0.000 0.991 121 Y HN 0.406 nan 8.280 nan 0.000 0.552 122 S N 0.490 116.281 115.700 0.153 0.000 2.370 122 S HA -0.222 4.255 4.470 0.012 0.000 0.226 122 S C 1.840 176.481 174.600 0.069 0.000 1.033 122 S CA 1.679 59.936 58.200 0.096 0.000 1.011 122 S CB -0.144 63.094 63.200 0.063 0.000 0.852 122 S HN 0.510 nan 8.310 nan 0.000 0.457 123 K N 0.219 120.643 120.400 0.040 0.000 2.361 123 K HA 0.161 4.488 4.320 0.012 0.000 0.196 123 K C 0.073 176.707 176.600 0.056 0.000 1.039 123 K CA 0.549 56.849 56.287 0.021 0.000 1.001 123 K CB -0.066 32.424 32.500 -0.018 0.000 0.795 123 K HN 0.384 nan 8.250 nan 0.000 0.495 124 N N 0.820 119.580 118.700 0.100 0.000 2.644 124 N HA 0.089 4.836 4.740 0.012 0.000 0.313 124 N C -2.312 173.366 175.510 0.280 0.000 1.863 124 N CA -1.187 51.986 53.050 0.206 0.000 0.918 124 N CB 1.105 39.691 38.487 0.166 0.000 1.320 124 N HN -0.087 nan 8.380 nan 0.000 0.490 125 P HA -0.211 nan 4.420 nan 0.000 0.216 125 P C 0.825 178.246 177.300 0.201 0.000 1.150 125 P CA 1.451 64.673 63.100 0.205 0.000 0.843 125 P CB 0.117 31.895 31.700 0.130 0.000 0.787 126 D N -0.615 119.925 120.400 0.233 0.000 2.378 126 D HA -0.092 4.556 4.640 0.012 0.000 0.227 126 D C 1.535 177.950 176.300 0.191 0.000 1.012 126 D CA 0.542 54.673 54.000 0.217 0.000 0.905 126 D CB -0.854 40.114 40.800 0.280 0.000 0.895 126 D HN 0.252 nan 8.370 nan 0.000 0.532 127 L N -0.627 120.737 121.223 0.235 0.000 2.585 127 L HA 0.185 4.532 4.340 0.012 0.000 0.226 127 L C 1.030 178.039 176.870 0.232 0.000 1.113 127 L CA -0.379 54.575 54.840 0.191 0.000 0.876 127 L CB 0.008 42.167 42.059 0.166 0.000 1.072 127 L HN -0.220 nan 8.230 nan 0.000 0.468 128 R N 0.899 121.479 120.500 0.133 0.000 2.537 128 R HA 0.053 4.400 4.340 0.012 0.000 0.281 128 R C 1.264 177.479 176.300 -0.141 0.000 0.988 128 R CA 0.904 56.873 56.100 -0.219 0.000 1.077 128 R CB -0.018 30.145 30.300 -0.229 0.000 0.932 128 R HN 0.343 nan 8.270 nan 0.000 0.409 129 G N 2.412 111.086 108.800 -0.210 0.000 2.175 129 G HA2 -0.299 3.668 3.960 0.012 0.000 0.265 129 G HA3 -0.299 3.668 3.960 0.012 0.000 0.265 129 G C 0.218 175.097 174.900 -0.035 0.000 0.979 129 G CA 0.022 45.060 45.100 -0.103 0.000 0.663 129 G HN 0.438 nan 8.290 nan 0.000 0.533 130 L N 1.127 122.351 121.223 0.002 0.000 2.375 130 L HA 0.478 4.825 4.340 0.012 0.000 0.271 130 L C 0.788 177.671 176.870 0.022 0.000 1.107 130 L CA -0.723 54.123 54.840 0.009 0.000 0.806 130 L CB 0.722 42.785 42.059 0.006 0.000 1.146 130 L HN 0.383 nan 8.230 nan 0.000 0.447 131 D N -0.298 120.107 120.400 0.008 0.000 2.451 131 D HA 0.075 4.722 4.640 0.012 0.000 0.259 131 D C 1.015 177.338 176.300 0.038 0.000 1.201 131 D CA -0.316 53.694 54.000 0.015 0.000 1.028 131 D CB 0.701 41.495 40.800 -0.010 0.000 1.095 131 D HN 0.502 nan 8.370 nan 0.000 0.539 132 S N -0.440 115.298 115.700 0.064 0.000 2.399 132 S HA -0.210 4.268 4.470 0.012 0.000 0.231 132 S C 1.835 176.476 174.600 0.068 0.000 1.022 132 S CA 0.640 58.941 58.200 0.167 0.000 0.983 132 S CB -0.601 62.745 63.200 0.244 0.000 0.803 132 S HN 0.432 nan 8.310 nan 0.000 0.480 133 L N 1.664 122.872 121.223 -0.026 0.000 2.083 133 L HA 0.012 4.360 4.340 0.012 0.000 0.209 133 L C 2.594 179.430 176.870 -0.057 0.000 1.083 133 L CA 1.776 56.570 54.840 -0.078 0.000 0.752 133 L CB -0.910 41.103 42.059 -0.077 0.000 0.899 133 L HN 0.356 nan 8.230 nan 0.000 0.433 134 Q N -1.037 118.739 119.800 -0.041 0.000 2.230 134 Q HA -0.077 4.270 4.340 0.012 0.000 0.202 134 Q C 2.221 178.178 176.000 -0.072 0.000 0.963 134 Q CA 1.315 57.092 55.803 -0.044 0.000 0.866 134 Q CB 0.023 28.742 28.738 -0.032 0.000 0.931 134 Q HN 0.556 nan 8.270 nan 0.000 0.452 135 I N 0.225 120.761 120.570 -0.057 0.000 2.286 135 I HA -0.235 3.943 4.170 0.012 0.000 0.245 135 I C 2.428 178.466 176.117 -0.133 0.000 1.104 135 I CA 0.842 62.075 61.300 -0.111 0.000 1.397 135 I CB -0.203 37.787 38.000 -0.016 0.000 1.072 135 I HN 0.338 nan 8.210 nan 0.000 0.417 136 M N 0.964 120.471 119.600 -0.155 0.000 2.117 136 M HA -0.248 4.239 4.480 0.012 0.000 0.262 136 M C 2.078 178.229 176.300 -0.248 0.000 1.065 136 M CA 1.958 57.015 55.300 -0.406 0.000 1.114 136 M CB -0.113 31.965 32.600 -0.871 0.000 1.361 136 M HN 0.144 nan 8.290 nan 0.000 0.408 137 E N 0.161 120.316 120.200 -0.076 0.000 2.058 137 E HA -0.270 4.087 4.350 0.012 0.000 0.194 137 E C 2.028 178.596 176.600 -0.053 0.000 0.997 137 E CA 1.657 58.041 56.400 -0.027 0.000 0.801 137 E CB -0.132 29.593 29.700 0.040 0.000 0.746 137 E HN 0.477 nan 8.360 nan 0.000 0.450 138 K N 0.572 120.909 120.400 -0.104 0.000 2.097 138 K HA -0.130 4.198 4.320 0.012 0.000 0.206 138 K C 2.048 178.527 176.600 -0.201 0.000 1.049 138 K CA 0.980 57.182 56.287 -0.141 0.000 0.933 138 K CB -0.010 32.305 32.500 -0.309 0.000 0.717 138 K HN 0.076 nan 8.250 nan 0.000 0.442 139 I N 0.709 121.091 120.570 -0.314 0.000 2.252 139 I HA -0.267 3.910 4.170 0.012 0.000 0.245 139 I C 2.110 178.249 176.117 0.037 0.000 1.102 139 I CA 1.089 62.325 61.300 -0.107 0.000 1.385 139 I CB -0.122 37.811 38.000 -0.112 0.000 1.064 139 I HN 0.167 nan 8.210 nan 0.000 0.414 140 I N 0.590 121.098 120.570 -0.103 0.000 2.315 140 I HA -0.300 3.878 4.170 0.012 0.000 0.248 140 I C 2.594 178.715 176.117 0.008 0.000 1.117 140 I CA 1.316 62.535 61.300 -0.136 0.000 1.404 140 I CB -0.345 37.434 38.000 -0.370 0.000 1.071 140 I HN 0.187 nan 8.210 nan 0.000 0.419 141 K N 1.213 121.691 120.400 0.129 0.000 2.057 141 K HA -0.254 4.073 4.320 0.012 0.000 0.207 141 K C 2.205 178.948 176.600 0.237 0.000 1.049 141 K CA 1.518 57.985 56.287 0.299 0.000 0.931 141 K CB 0.048 32.762 32.500 0.357 0.000 0.714 141 K HN -0.079 nan 8.250 nan 0.000 0.440 142 K N 0.692 121.248 120.400 0.259 0.000 2.103 142 K HA 0.012 4.340 4.320 0.012 0.000 0.204 142 K C 1.652 178.362 176.600 0.184 0.000 1.052 142 K CA 1.403 57.858 56.287 0.279 0.000 0.945 142 K CB -0.348 32.455 32.500 0.504 0.000 0.722 142 K HN 0.220 nan 8.250 nan 0.000 0.443 143 A N 0.041 122.947 122.820 0.144 0.000 1.972 143 A HA -0.015 4.313 4.320 0.012 0.000 0.219 143 A C 2.364 179.943 177.584 -0.008 0.000 1.169 143 A CA 1.788 53.856 52.037 0.051 0.000 0.635 143 A CB -1.224 17.781 19.000 0.008 0.000 0.810 143 A HN 0.458 nan 8.150 nan 0.000 0.446 144 G N -0.185 108.612 108.800 -0.006 0.000 2.418 144 G HA2 -0.219 3.748 3.960 0.012 0.000 0.217 144 G HA3 -0.219 3.748 3.960 0.012 0.000 0.217 144 G C 1.098 176.192 174.900 0.322 0.000 1.158 144 G CA 1.126 46.228 45.100 0.003 0.000 0.771 144 G HN 0.455 nan 8.290 nan 0.000 0.545 145 D N 0.411 120.961 120.400 0.249 0.000 2.178 145 D HA -0.040 4.607 4.640 0.012 0.000 0.201 145 D C 2.334 178.722 176.300 0.147 0.000 0.980 145 D CA 0.481 54.606 54.000 0.210 0.000 0.842 145 D CB -0.077 40.815 40.800 0.154 0.000 0.948 145 D HN 0.295 nan 8.370 nan 0.000 0.472 146 L N -0.595 120.692 121.223 0.106 0.000 2.591 146 L HA 0.153 4.500 4.340 0.012 0.000 0.228 146 L C 1.265 178.160 176.870 0.041 0.000 1.133 146 L CA 0.295 55.167 54.840 0.054 0.000 0.880 146 L CB 0.030 42.102 42.059 0.022 0.000 1.033 146 L HN 0.103 nan 8.230 nan 0.000 0.450 147 G N 1.141 109.992 108.800 0.083 0.000 2.160 147 G HA2 -0.279 3.688 3.960 0.012 0.000 0.244 147 G HA3 -0.279 3.688 3.960 0.012 0.000 0.244 147 G C 0.044 174.813 174.900 -0.217 0.000 1.022 147 G CA -0.174 44.943 45.100 0.029 0.000 0.741 147 G HN 0.298 nan 8.290 nan 0.000 0.508 148 I N 0.717 121.151 120.570 -0.227 0.000 2.321 148 I HA 0.471 4.648 4.170 0.012 0.000 0.291 148 I C 0.452 176.341 176.117 -0.379 0.000 0.998 148 I CA -1.068 60.083 61.300 -0.248 0.000 1.227 148 I CB 0.621 38.566 38.000 -0.090 0.000 1.368 148 I HN -0.040 nan 8.210 nan 0.000 0.466 149 F N 5.592 125.471 119.950 -0.118 0.000 2.459 149 F HA 0.325 4.859 4.527 0.012 0.000 0.346 149 F C 0.439 176.144 175.800 -0.159 0.000 1.128 149 F CA -0.227 57.657 58.000 -0.194 0.000 1.268 149 F CB 0.709 39.620 39.000 -0.148 0.000 1.161 149 F HN 0.032 nan 8.300 nan 0.000 0.583 150 V N 4.052 123.933 119.914 -0.056 0.000 2.588 150 V HA 0.415 4.542 4.120 0.012 0.000 0.304 150 V C -1.093 174.831 176.094 -0.283 0.000 1.042 150 V CA -0.836 61.376 62.300 -0.148 0.000 0.877 150 V CB 1.989 33.681 31.823 -0.220 0.000 0.996 150 V HN 0.519 nan 8.190 nan 0.000 0.425 151 L N 6.253 127.274 121.223 -0.337 0.000 2.319 151 L HA 0.607 4.954 4.340 0.012 0.000 0.281 151 L C -0.725 175.914 176.870 -0.385 0.000 1.005 151 L CA 0.040 54.561 54.840 -0.532 0.000 0.828 151 L CB 1.210 42.776 42.059 -0.821 0.000 1.227 151 L HN 0.552 nan 8.230 nan 0.000 0.415 152 L N 4.509 125.563 121.223 -0.282 0.000 2.319 152 L HA 0.346 4.693 4.340 0.012 0.000 0.280 152 L C -0.497 176.508 176.870 0.225 0.000 1.099 152 L CA -0.232 54.617 54.840 0.015 0.000 0.828 152 L CB 0.938 43.075 42.059 0.131 0.000 1.150 152 L HN 0.648 nan 8.230 nan 0.000 0.442 153 D N 2.455 122.926 120.400 0.118 0.000 2.440 153 D HA 0.077 4.725 4.640 0.012 0.000 0.239 153 D C -0.878 175.175 176.300 -0.412 0.000 1.084 153 D CA -0.464 53.568 54.000 0.053 0.000 0.843 153 D CB 0.799 41.646 40.800 0.077 0.000 1.097 153 D HN 0.203 nan 8.370 nan 0.000 0.531 154 Y N 3.789 123.780 120.300 -0.516 0.000 2.620 154 Y HA 0.160 4.714 4.550 0.007 0.000 0.352 154 Y C 0.722 176.428 175.900 -0.324 0.000 1.140 154 Y CA -0.033 57.460 58.100 -1.011 0.000 1.529 154 Y CB -0.045 38.060 38.460 -0.592 0.000 1.321 154 Y HN 0.651 nan 8.280 nan 0.000 0.501 155 H N 3.305 122.258 119.070 -0.195 0.000 2.448 155 H HA 0.291 4.854 4.556 0.012 0.000 0.292 155 H C 0.092 175.430 175.328 0.016 0.000 1.035 155 H CA 1.049 57.078 56.048 -0.032 0.000 1.349 155 H CB 0.506 30.248 29.762 -0.033 0.000 1.425 155 H HN 0.492 nan 8.280 nan 0.000 0.539 156 R N -0.985 119.618 120.500 0.172 0.000 2.643 156 R HA 0.261 4.608 4.340 0.012 0.000 0.269 156 R C 0.013 176.388 176.300 0.125 0.000 1.037 156 R CA -0.414 55.730 56.100 0.074 0.000 0.894 156 R CB 1.420 31.755 30.300 0.058 0.000 1.238 156 R HN 0.041 nan 8.270 nan 0.000 0.459 157 I N 0.424 120.986 120.570 -0.012 0.000 2.277 157 I HA 0.017 4.195 4.170 0.012 0.000 0.243 157 I C 1.469 177.495 176.117 -0.153 0.000 1.094 157 I CA 1.173 62.416 61.300 -0.095 0.000 1.393 157 I CB -0.030 37.838 38.000 -0.220 0.000 1.078 157 I HN 0.717 nan 8.210 nan 0.000 0.417 158 G N -0.949 107.768 108.800 -0.139 0.000 2.531 158 G HA2 0.202 4.169 3.960 0.012 0.000 0.281 158 G HA3 0.202 4.169 3.960 0.012 0.000 0.281 158 G C -0.194 174.702 174.900 -0.006 0.000 1.382 158 G CA -0.294 44.763 45.100 -0.073 0.000 1.045 158 G HN 0.324 nan 8.290 nan 0.000 0.533 159 c N 0.066 118.695 118.600 0.049 0.000 2.742 159 c HA 0.379 4.956 4.570 0.012 0.000 0.283 159 c C 1.825 175.959 174.090 0.074 0.000 1.451 159 c CA 0.130 56.506 56.329 0.078 0.000 1.785 159 c CB -1.244 41.342 42.510 0.126 0.000 2.664 159 c HN 0.840 nan 8.230 nan 0.000 0.544 160 T N -2.599 112.000 114.554 0.075 0.000 2.958 160 T HA 0.263 4.620 4.350 0.012 0.000 0.256 160 T C 0.041 174.873 174.700 0.220 0.000 0.983 160 T CA 0.352 62.539 62.100 0.146 0.000 0.924 160 T CB 0.118 69.102 68.868 0.193 0.000 1.136 160 T HN 0.721 nan 8.240 nan 0.000 0.506 161 H N -0.958 118.154 119.070 0.071 0.000 2.969 161 H HA 0.571 5.136 4.556 0.013 0.000 0.304 161 H C -1.748 173.618 175.328 0.064 0.000 1.400 161 H CA -1.335 54.758 56.048 0.074 0.000 1.182 161 H CB 0.086 29.887 29.762 0.064 0.000 1.865 161 H HN 0.071 nan 8.280 nan 0.000 0.512 162 I N 2.225 122.844 120.570 0.081 0.000 2.396 162 I HA 0.171 4.348 4.170 0.012 0.000 0.289 162 I C -0.144 175.999 176.117 0.044 0.000 1.056 162 I CA -0.096 61.202 61.300 -0.002 0.000 1.365 162 I CB 0.773 38.799 38.000 0.043 0.000 1.407 162 I HN 0.512 nan 8.210 nan 0.000 0.509 163 E N 8.819 128.926 120.200 -0.154 0.000 2.343 163 E HA 0.158 4.515 4.350 0.012 0.000 0.269 163 E C -1.563 174.803 176.600 -0.390 0.000 1.047 163 E CA -1.389 54.891 56.400 -0.201 0.000 0.874 163 E CB 0.419 29.961 29.700 -0.264 0.000 1.033 163 E HN 0.365 nan 8.360 nan 0.000 0.409 164 P HA -0.091 nan 4.420 nan 0.000 0.219 164 P C -0.132 176.774 177.300 -0.656 0.000 1.150 164 P CA 1.077 63.552 63.100 -1.041 0.000 0.814 164 P CB 0.512 31.625 31.700 -0.979 0.000 0.787 165 L N -2.092 118.765 121.223 -0.610 0.000 2.298 165 L HA 0.387 4.734 4.340 0.012 0.000 0.268 165 L C 0.892 177.439 176.870 -0.539 0.000 1.010 165 L CA -1.190 53.248 54.840 -0.669 0.000 0.812 165 L CB 0.733 42.076 42.059 -1.193 0.000 1.331 165 L HN -0.082 nan 8.230 nan 0.000 0.450 166 W N 0.154 121.186 121.300 -0.448 0.000 3.433 166 W HA 0.380 5.042 4.660 0.003 0.000 0.376 166 W C -0.629 175.735 176.519 -0.258 0.000 1.160 166 W CA -0.698 56.273 57.345 -0.624 0.000 1.832 166 W CB -0.868 28.171 29.460 -0.702 0.000 1.011 166 W HN 0.351 nan 8.180 nan 0.000 0.766 167 Y N -1.466 118.602 120.300 -0.386 0.000 2.732 167 Y HA 0.679 5.240 4.550 0.017 0.000 0.342 167 Y C -0.435 175.379 175.900 -0.144 0.000 1.203 167 Y CA -1.388 56.633 58.100 -0.132 0.000 1.092 167 Y CB 0.312 38.635 38.460 -0.228 0.000 1.345 167 Y HN -0.020 nan 8.280 nan 0.000 0.458 168 T N -2.377 112.214 114.554 0.062 0.000 2.831 168 T HA 0.366 4.723 4.350 0.012 0.000 0.287 168 T C 0.510 175.278 174.700 0.113 0.000 1.070 168 T CA -0.057 62.031 62.100 -0.020 0.000 1.010 168 T CB 1.957 70.842 68.868 0.027 0.000 1.264 168 T HN 0.861 nan 8.240 nan 0.000 0.532 169 E N 0.615 120.849 120.200 0.057 0.000 2.049 169 E HA -0.203 4.154 4.350 0.012 0.000 0.198 169 E C 1.508 178.168 176.600 0.099 0.000 1.007 169 E CA 2.046 58.486 56.400 0.067 0.000 0.809 169 E CB -0.602 29.120 29.700 0.037 0.000 0.749 169 E HN 0.659 nan 8.360 nan 0.000 0.450 170 D N -1.300 119.171 120.400 0.120 0.000 2.117 170 D HA -0.057 4.591 4.640 0.012 0.000 0.198 170 D C -0.255 176.193 176.300 0.246 0.000 0.982 170 D CA 0.719 54.815 54.000 0.160 0.000 0.828 170 D CB 0.025 40.923 40.800 0.164 0.000 0.967 170 D HN 0.149 nan 8.370 nan 0.000 0.464 171 F N 0.662 120.668 119.950 0.093 0.000 2.449 171 F HA 0.281 4.826 4.527 0.030 0.000 0.342 171 F C 0.302 176.206 175.800 0.174 0.000 1.127 171 F CA -0.955 57.124 58.000 0.133 0.000 0.975 171 F CB 1.089 40.177 39.000 0.147 0.000 1.146 171 F HN -0.253 nan 8.300 nan 0.000 0.444 172 S N 3.533 119.154 115.700 -0.130 0.000 2.645 172 S HA 0.156 4.633 4.470 0.012 0.000 0.266 172 S C 1.185 175.792 174.600 0.013 0.000 1.258 172 S CA -0.049 58.121 58.200 -0.051 0.000 0.990 172 S CB 1.265 64.406 63.200 -0.098 0.000 0.967 172 S HN 0.896 nan 8.310 nan 0.000 0.556 173 E N 0.330 120.551 120.200 0.034 0.000 2.153 173 E HA -0.236 4.122 4.350 0.012 0.000 0.194 173 E C 1.729 178.458 176.600 0.216 0.000 0.988 173 E CA 1.322 57.865 56.400 0.238 0.000 0.811 173 E CB -0.240 29.599 29.700 0.231 0.000 0.746 173 E HN 0.874 nan 8.360 nan 0.000 0.466 174 E N 0.082 120.322 120.200 0.067 0.000 2.204 174 E HA -0.194 4.164 4.350 0.012 0.000 0.194 174 E C 1.130 177.753 176.600 0.039 0.000 0.989 174 E CA 1.211 57.649 56.400 0.063 0.000 0.824 174 E CB 0.110 29.818 29.700 0.013 0.000 0.756 174 E HN 0.316 nan 8.360 nan 0.000 0.477 175 D N 0.002 120.330 120.400 -0.119 0.000 2.123 175 D HA -0.119 4.528 4.640 0.012 0.000 0.200 175 D C 1.584 177.873 176.300 -0.019 0.000 0.976 175 D CA 0.584 54.389 54.000 -0.325 0.000 0.831 175 D CB -0.475 39.630 40.800 -1.158 0.000 0.974 175 D HN 0.185 nan 8.370 nan 0.000 0.469 176 F N 1.712 121.694 119.950 0.054 0.000 2.046 176 F HA -0.185 4.345 4.527 0.005 0.000 0.297 176 F C 2.270 178.373 175.800 0.504 0.000 1.123 176 F CA 1.385 59.703 58.000 0.530 0.000 1.199 176 F CB -0.262 39.029 39.000 0.484 0.000 0.972 176 F HN -0.136 nan 8.300 nan 0.000 0.474 177 I N 0.272 121.196 120.570 0.589 0.000 2.208 177 I HA -0.357 3.820 4.170 0.012 0.000 0.245 177 I C 1.910 178.234 176.117 0.346 0.000 1.097 177 I CA 1.350 62.937 61.300 0.479 0.000 1.363 177 I CB -0.724 37.478 38.000 0.337 0.000 1.051 177 I HN 0.241 nan 8.210 nan 0.000 0.413 178 N N 0.436 119.279 118.700 0.239 0.000 2.188 178 N HA -0.124 4.624 4.740 0.012 0.000 0.184 178 N C 1.835 177.455 175.510 0.182 0.000 1.018 178 N CA 1.525 54.678 53.050 0.171 0.000 0.858 178 N CB -0.618 37.931 38.487 0.103 0.000 0.989 178 N HN 0.305 nan 8.380 nan 0.000 0.426 179 T N -0.056 114.629 114.554 0.218 0.000 2.708 179 T HA -0.136 4.221 4.350 0.012 0.000 0.266 179 T C 1.612 176.377 174.700 0.108 0.000 1.037 179 T CA 1.025 63.206 62.100 0.136 0.000 1.146 179 T CB -0.377 68.604 68.868 0.187 0.000 0.865 179 T HN 0.387 nan 8.240 nan 0.000 0.435 180 W N 0.812 122.223 121.300 0.184 0.000 2.338 180 W HA -0.033 4.628 4.660 0.002 0.000 0.304 180 W C 2.103 178.704 176.519 0.136 0.000 1.212 180 W CA 0.240 57.703 57.345 0.198 0.000 1.264 180 W CB -0.347 29.268 29.460 0.258 0.000 1.142 180 W HN 0.209 nan 8.180 nan 0.000 0.512 181 I N 0.282 121.067 120.570 0.358 0.000 2.163 181 I HA -0.326 3.852 4.170 0.012 0.000 0.243 181 I C 2.075 178.274 176.117 0.137 0.000 1.085 181 I CA 1.708 63.130 61.300 0.202 0.000 1.347 181 I CB -0.521 37.564 38.000 0.141 0.000 1.044 181 I HN 0.003 nan 8.210 nan 0.000 0.408 182 E N -0.106 120.161 120.200 0.110 0.000 2.077 182 E HA -0.194 4.164 4.350 0.012 0.000 0.193 182 E C 2.315 178.945 176.600 0.050 0.000 0.989 182 E CA 1.436 57.864 56.400 0.046 0.000 0.800 182 E CB -0.163 29.545 29.700 0.014 0.000 0.746 182 E HN 0.266 nan 8.360 nan 0.000 0.452 183 V N 1.275 121.245 119.914 0.094 0.000 2.332 183 V HA -0.296 3.831 4.120 0.012 0.000 0.248 183 V C 2.268 178.579 176.094 0.363 0.000 1.055 183 V CA 1.945 64.352 62.300 0.179 0.000 1.038 183 V CB -0.654 31.172 31.823 0.005 0.000 0.651 183 V HN 0.360 nan 8.190 nan 0.000 0.450 184 A N -0.961 122.047 122.820 0.313 0.000 1.969 184 A HA -0.205 4.122 4.320 0.012 0.000 0.218 184 A C 2.312 179.843 177.584 -0.089 0.000 1.169 184 A CA 1.811 53.847 52.037 -0.002 0.000 0.635 184 A CB -0.396 18.488 19.000 -0.194 0.000 0.810 184 A HN 0.498 nan 8.150 nan 0.000 0.445 185 K N -0.804 119.586 120.400 -0.017 0.000 2.155 185 K HA -0.087 4.240 4.320 0.012 0.000 0.203 185 K C 2.340 178.922 176.600 -0.029 0.000 1.052 185 K CA 1.225 57.489 56.287 -0.039 0.000 0.948 185 K CB -0.079 32.404 32.500 -0.029 0.000 0.728 185 K HN 0.506 nan 8.250 nan 0.000 0.448 186 R N -0.397 120.076 120.500 -0.045 0.000 2.057 186 R HA -0.033 4.315 4.340 0.012 0.000 0.224 186 R C 1.598 177.849 176.300 -0.082 0.000 1.136 186 R CA 1.227 57.222 56.100 -0.176 0.000 0.968 186 R CB -0.132 29.902 30.300 -0.443 0.000 0.863 186 R HN 0.057 nan 8.270 nan 0.000 0.433 187 F N 0.380 120.495 119.950 0.275 0.000 2.780 187 F HA 0.238 4.771 4.527 0.010 0.000 0.299 187 F C 2.079 178.284 175.800 0.674 0.000 1.146 187 F CA 0.728 59.005 58.000 0.462 0.000 1.428 187 F CB -0.129 39.009 39.000 0.231 0.000 1.115 187 F HN 0.237 nan 8.300 nan 0.000 0.583 188 G N 0.167 109.298 108.800 0.550 0.000 2.498 188 G HA2 -0.203 3.764 3.960 0.012 0.000 0.219 188 G HA3 -0.203 3.764 3.960 0.012 0.000 0.219 188 G C 1.621 176.834 174.900 0.522 0.000 1.119 188 G CA 0.340 45.721 45.100 0.468 0.000 0.766 188 G HN 0.299 nan 8.290 nan 0.000 0.552 189 K N -0.498 120.107 120.400 0.341 0.000 2.487 189 K HA 0.085 4.413 4.320 0.012 0.000 0.192 189 K C -0.478 176.174 176.600 0.087 0.000 1.027 189 K CA -0.001 56.362 56.287 0.127 0.000 1.054 189 K CB 0.187 32.628 32.500 -0.098 0.000 0.824 189 K HN 0.411 nan 8.250 nan 0.000 0.510 190 Y N 1.283 121.778 120.300 0.325 0.000 2.353 190 Y HA 0.017 4.574 4.550 0.010 0.000 0.340 190 Y C 1.279 177.364 175.900 0.310 0.000 0.972 190 Y CA -1.419 56.842 58.100 0.268 0.000 1.157 190 Y CB 0.511 39.097 38.460 0.210 0.000 1.157 190 Y HN 0.163 nan 8.280 nan 0.000 0.495 191 W N 4.734 126.254 121.300 0.365 0.000 2.321 191 W HA -0.266 4.401 4.660 0.012 0.000 0.306 191 W C 0.855 177.648 176.519 0.457 0.000 1.217 191 W CA 2.037 59.600 57.345 0.364 0.000 1.257 191 W CB -0.406 29.193 29.460 0.233 0.000 1.145 191 W HN 0.669 nan 8.180 nan 0.000 0.509 192 N N 1.578 119.775 118.700 -0.840 0.000 2.461 192 N HA -0.063 4.685 4.740 0.012 0.000 0.188 192 N C 0.085 175.448 175.510 -0.244 0.000 1.134 192 N CA 0.410 52.903 53.050 -0.929 0.000 0.878 192 N CB -0.735 36.847 38.487 -1.508 0.000 0.972 192 N HN 0.024 nan 8.380 nan 0.000 0.456 193 V N 3.079 122.944 119.914 -0.083 0.000 2.427 193 V HA 0.087 4.214 4.120 0.012 0.000 0.268 193 V C 1.808 177.650 176.094 -0.420 0.000 1.046 193 V CA -0.532 61.632 62.300 -0.226 0.000 0.970 193 V CB 0.727 32.500 31.823 -0.083 0.000 1.001 193 V HN 0.285 nan 8.190 nan 0.000 0.476 194 I N 2.290 122.458 120.570 -0.670 0.000 3.226 194 I HA 0.565 4.742 4.170 0.012 0.000 0.277 194 I C 0.877 176.464 176.117 -0.884 0.000 1.243 194 I CA 0.882 61.582 61.300 -1.001 0.000 1.459 194 I CB 0.051 37.497 38.000 -0.923 0.000 1.093 194 I HN 0.690 nan 8.210 nan 0.000 0.453 195 G N 1.045 109.142 108.800 -1.172 0.000 2.356 195 G HA2 0.490 4.457 3.960 0.012 0.000 0.266 195 G HA3 0.490 4.457 3.960 0.012 0.000 0.266 195 G C -1.868 172.525 174.900 -0.845 0.000 1.312 195 G CA -0.262 44.199 45.100 -1.065 0.000 0.922 195 G HN 0.503 nan 8.290 nan 0.000 0.480 196 A N -0.162 122.430 122.820 -0.381 0.000 2.330 196 A HA 0.672 5.000 4.320 0.012 0.000 0.313 196 A C -1.134 176.402 177.584 -0.080 0.000 1.124 196 A CA -0.222 51.654 52.037 -0.269 0.000 0.774 196 A CB 1.688 20.267 19.000 -0.702 0.000 1.198 196 A HN 0.651 nan 8.150 nan 0.000 0.465 197 D N 3.386 123.838 120.400 0.086 0.000 2.428 197 D HA 0.312 4.959 4.640 0.012 0.000 0.221 197 D C 1.137 177.705 176.300 0.446 0.000 1.123 197 D CA -0.304 53.827 54.000 0.219 0.000 0.869 197 D CB 0.479 41.351 40.800 0.121 0.000 1.032 197 D HN 0.458 nan 8.370 nan 0.000 0.506 198 L N 2.648 124.114 121.223 0.405 0.000 2.043 198 L HA -0.108 4.240 4.340 0.012 0.000 0.212 198 L C 1.502 178.910 176.870 0.896 0.000 1.075 198 L CA 1.106 56.323 54.840 0.628 0.000 0.752 198 L CB -0.373 41.979 42.059 0.489 0.000 0.891 198 L HN 0.323 nan 8.230 nan 0.000 0.432 199 K N 0.168 120.876 120.400 0.514 0.000 2.571 199 K HA 0.116 4.444 4.320 0.012 0.000 0.252 199 K C -1.511 175.066 176.600 -0.038 0.000 0.956 199 K CA -0.441 55.983 56.287 0.229 0.000 0.822 199 K CB 1.521 33.947 32.500 -0.123 0.000 1.286 199 K HN -0.047 nan 8.250 nan 0.000 0.439 200 N N 3.484 122.155 118.700 -0.048 0.000 2.475 200 N HA -0.028 4.720 4.740 0.012 0.000 0.267 200 N C -0.871 174.489 175.510 -0.251 0.000 1.169 200 N CA 0.709 53.657 53.050 -0.170 0.000 0.947 200 N CB 0.461 38.688 38.487 -0.433 0.000 1.061 200 N HN 0.655 nan 8.380 nan 0.000 0.466 201 E N 0.234 120.279 120.200 -0.258 0.000 2.246 201 E HA -0.179 4.179 4.350 0.012 0.000 0.173 201 E C -2.296 174.232 176.600 -0.121 0.000 1.532 201 E CA -0.131 56.166 56.400 -0.171 0.000 0.672 201 E CB -1.010 28.692 29.700 0.003 0.000 1.078 201 E HN 0.561 nan 8.360 nan 0.000 0.338 202 P HA -0.053 nan 4.420 nan 0.000 0.265 202 P C -0.145 177.025 177.300 -0.218 0.000 1.193 202 P CA 0.876 63.737 63.100 -0.397 0.000 0.765 202 P CB 0.535 31.842 31.700 -0.654 0.000 0.823 203 H N -0.682 118.122 119.070 -0.444 0.000 3.054 203 H HA 0.586 5.150 4.556 0.013 0.000 0.271 203 H C -1.275 173.778 175.328 -0.459 0.000 1.551 203 H CA -0.899 54.810 56.048 -0.566 0.000 1.196 203 H CB 0.363 29.385 29.762 -1.234 0.000 1.867 203 H HN 0.170 nan 8.280 nan 0.000 0.637 204 S N -0.135 115.338 115.700 -0.378 0.000 2.599 204 S HA 0.409 4.887 4.470 0.012 0.000 0.294 204 S C 0.739 175.260 174.600 -0.132 0.000 1.094 204 S CA -0.116 57.963 58.200 -0.201 0.000 0.931 204 S CB 1.971 65.246 63.200 0.125 0.000 1.093 204 S HN 0.655 nan 8.310 nan 0.000 0.488 205 V N -1.154 118.695 119.914 -0.109 0.000 3.477 205 V HA 0.376 4.504 4.120 0.012 0.000 0.297 205 V C 0.315 176.410 176.094 0.003 0.000 1.433 205 V CA 0.127 62.401 62.300 -0.044 0.000 1.052 205 V CB -0.564 31.201 31.823 -0.097 0.000 0.895 205 V HN 0.865 nan 8.190 nan 0.000 0.438 206 T N -2.953 111.608 114.554 0.011 0.000 2.864 206 T HA 0.675 5.032 4.350 0.012 0.000 0.289 206 T C -0.158 174.538 174.700 -0.006 0.000 1.082 206 T CA -0.417 61.680 62.100 -0.006 0.000 1.009 206 T CB 1.811 70.654 68.868 -0.040 0.000 1.234 206 T HN 0.148 nan 8.240 nan 0.000 0.526 207 S N 2.189 117.847 115.700 -0.070 0.000 2.672 207 S HA 0.687 5.164 4.470 0.012 0.000 0.276 207 S C -2.462 171.957 174.600 -0.301 0.000 1.207 207 S CA -1.100 56.994 58.200 -0.176 0.000 1.002 207 S CB 0.816 63.928 63.200 -0.146 0.000 0.998 207 S HN 0.713 nan 8.310 nan 0.000 0.542 208 P HA 0.300 nan 4.420 nan 0.000 0.281 208 P C -2.091 175.090 177.300 -0.199 0.000 1.249 208 P CA -1.573 61.282 63.100 -0.409 0.000 0.810 208 P CB 0.019 31.355 31.700 -0.606 0.000 1.008 209 P HA 0.030 nan 4.420 nan 0.000 0.245 209 P C 1.172 178.538 177.300 0.110 0.000 1.212 209 P CA 0.392 63.595 63.100 0.172 0.000 0.774 209 P CB -0.204 31.557 31.700 0.102 0.000 0.999 210 A N 1.775 124.586 122.820 -0.016 0.000 1.873 210 A HA -0.176 4.151 4.320 0.012 0.000 0.218 210 A C 2.498 180.063 177.584 -0.030 0.000 1.193 210 A CA 2.446 54.470 52.037 -0.022 0.000 0.629 210 A CB -1.568 17.402 19.000 -0.051 0.000 0.826 210 A HN 0.249 nan 8.150 nan 0.000 0.447 211 A N -1.434 121.304 122.820 -0.135 0.000 1.997 211 A HA -0.180 4.148 4.320 0.012 0.000 0.221 211 A C 1.991 179.494 177.584 -0.135 0.000 1.172 211 A CA 1.821 53.744 52.037 -0.190 0.000 0.645 211 A CB -0.925 17.874 19.000 -0.335 0.000 0.813 211 A HN 0.696 nan 8.150 nan 0.000 0.454 212 Y N 0.323 120.635 120.300 0.021 0.000 2.561 212 Y HA -0.032 4.525 4.550 0.012 0.000 0.291 212 Y C 2.475 178.405 175.900 0.049 0.000 1.141 212 Y CA 1.364 59.501 58.100 0.062 0.000 1.303 212 Y CB -0.080 38.419 38.460 0.064 0.000 1.015 212 Y HN 0.512 nan 8.280 nan 0.000 0.547 213 T N -5.343 109.301 114.554 0.150 0.000 3.098 213 T HA -0.035 4.323 4.350 0.012 0.000 0.256 213 T C 1.242 175.970 174.700 0.047 0.000 0.921 213 T CA 0.404 62.561 62.100 0.094 0.000 0.916 213 T CB -0.522 68.396 68.868 0.084 0.000 1.246 213 T HN 0.202 nan 8.240 nan 0.000 0.511 214 D N 2.960 123.376 120.400 0.026 0.000 2.397 214 D HA 0.065 4.712 4.640 0.012 0.000 0.219 214 D C 1.847 178.141 176.300 -0.011 0.000 0.975 214 D CA 1.233 55.233 54.000 0.001 0.000 0.940 214 D CB -1.295 39.496 40.800 -0.016 0.000 0.884 214 D HN 0.822 nan 8.370 nan 0.000 0.505 215 G N -0.627 108.169 108.800 -0.006 0.000 2.168 215 G HA2 -0.359 3.609 3.960 0.012 0.000 0.263 215 G HA3 -0.359 3.609 3.960 0.012 0.000 0.263 215 G C 1.048 175.902 174.900 -0.076 0.000 0.977 215 G CA 1.265 46.352 45.100 -0.022 0.000 0.659 215 G HN 0.745 nan 8.290 nan 0.000 0.533 216 T N -2.256 112.242 114.554 -0.093 0.000 3.107 216 T HA 0.544 4.902 4.350 0.012 0.000 0.249 216 T C 1.132 175.705 174.700 -0.211 0.000 1.096 216 T CA 1.120 63.132 62.100 -0.146 0.000 1.012 216 T CB 1.085 69.883 68.868 -0.116 0.000 0.977 216 T HN 1.583 nan 8.240 nan 0.000 0.527 217 G N 0.088 108.782 108.800 -0.177 0.000 2.708 217 G HA2 0.665 4.633 3.960 0.012 0.000 0.289 217 G HA3 0.665 4.633 3.960 0.012 0.000 0.289 217 G C -1.135 173.690 174.900 -0.124 0.000 1.416 217 G CA -0.638 44.333 45.100 -0.215 0.000 0.829 217 G HN 0.435 nan 8.290 nan 0.000 0.480 218 A N -0.317 122.436 122.820 -0.111 0.000 2.322 218 A HA 0.839 5.166 4.320 0.012 0.000 0.269 218 A C 0.723 178.419 177.584 0.186 0.000 1.094 218 A CA 0.553 52.642 52.037 0.087 0.000 0.807 218 A CB 0.497 19.562 19.000 0.108 0.000 1.047 218 A HN 1.809 nan 8.150 nan 0.000 0.487 219 T N -1.944 112.791 114.554 0.301 0.000 2.804 219 T HA 0.681 5.039 4.350 0.012 0.000 0.290 219 T C -1.238 173.730 174.700 0.446 0.000 1.099 219 T CA -0.609 61.701 62.100 0.349 0.000 1.011 219 T CB 1.624 70.671 68.868 0.300 0.000 1.291 219 T HN 1.109 nan 8.240 nan 0.000 0.523 220 W N 0.260 121.676 121.300 0.193 0.000 3.132 220 W HA 0.492 5.163 4.660 0.018 0.000 0.337 220 W C 0.345 176.841 176.519 -0.038 0.000 1.082 220 W CA -0.228 57.186 57.345 0.116 0.000 1.242 220 W CB 0.994 30.568 29.460 0.190 0.000 1.354 220 W HN 1.686 nan 8.180 nan 0.000 0.461 221 G N 5.355 114.190 108.800 0.057 0.000 2.326 221 G HA2 -0.249 3.719 3.960 0.012 0.000 0.286 221 G HA3 -0.249 3.719 3.960 0.012 0.000 0.286 221 G C 0.206 174.978 174.900 -0.214 0.000 1.096 221 G CA 0.348 45.114 45.100 -0.556 0.000 1.003 221 G HN 0.384 nan 8.290 nan 0.000 0.503 222 M N -0.276 119.290 119.600 -0.058 0.000 2.304 222 M HA 0.272 4.760 4.480 0.012 0.000 0.281 222 M C 1.776 178.076 176.300 -0.001 0.000 1.014 222 M CA 0.932 56.247 55.300 0.025 0.000 1.054 222 M CB -0.093 32.572 32.600 0.109 0.000 1.551 222 M HN 1.581 nan 8.290 nan 0.000 0.548 223 G N 3.617 112.389 108.800 -0.046 0.000 2.295 223 G HA2 -0.270 3.698 3.960 0.012 0.000 0.287 223 G HA3 -0.270 3.698 3.960 0.012 0.000 0.287 223 G C -0.193 174.718 174.900 0.019 0.000 1.055 223 G CA 0.591 45.681 45.100 -0.016 0.000 0.922 223 G HN 0.526 nan 8.290 nan 0.000 0.503 224 N N -0.231 118.490 118.700 0.034 0.000 2.617 224 N HA 0.533 5.280 4.740 0.012 0.000 0.263 224 N C -1.245 174.313 175.510 0.080 0.000 1.074 224 N CA -2.458 50.627 53.050 0.058 0.000 0.841 224 N CB 1.738 40.270 38.487 0.075 0.000 1.221 224 N HN -0.058 nan 8.380 nan 0.000 0.529 225 P HA -0.030 nan 4.420 nan 0.000 0.226 225 P C 0.782 178.184 177.300 0.170 0.000 1.146 225 P CA 0.781 63.939 63.100 0.097 0.000 0.773 225 P CB 0.271 32.002 31.700 0.052 0.000 0.772 226 A N -0.566 122.329 122.820 0.125 0.000 2.015 226 A HA -0.091 4.237 4.320 0.012 0.000 0.219 226 A C 1.899 179.597 177.584 0.189 0.000 1.163 226 A CA 2.158 54.260 52.037 0.108 0.000 0.646 226 A CB -1.149 17.885 19.000 0.058 0.000 0.806 226 A HN 0.345 nan 8.150 nan 0.000 0.448 227 T N -4.840 109.870 114.554 0.260 0.000 3.130 227 T HA 0.189 4.546 4.350 0.012 0.000 0.288 227 T C -0.526 174.470 174.700 0.492 0.000 0.936 227 T CA -0.084 62.206 62.100 0.317 0.000 0.897 227 T CB -0.074 68.885 68.868 0.151 0.000 1.178 227 T HN 0.047 nan 8.240 nan 0.000 0.543 228 D N 2.013 122.640 120.400 0.378 0.000 2.383 228 D HA 0.128 4.776 4.640 0.012 0.000 0.245 228 D C 0.631 176.947 176.300 0.028 0.000 1.263 228 D CA -0.493 53.611 54.000 0.172 0.000 0.936 228 D CB 0.101 40.904 40.800 0.005 0.000 1.053 228 D HN 0.395 nan 8.370 nan 0.000 0.507 229 W N 4.651 125.863 121.300 -0.147 0.000 2.342 229 W HA -0.259 4.407 4.660 0.009 0.000 0.297 229 W C 1.482 177.564 176.519 -0.727 0.000 1.213 229 W CA 1.014 58.074 57.345 -0.474 0.000 1.251 229 W CB 0.146 29.490 29.460 -0.195 0.000 1.136 229 W HN 0.401 nan 8.180 nan 0.000 0.526 230 N N 1.187 119.176 118.700 -1.185 0.000 2.223 230 N HA -0.232 4.516 4.740 0.012 0.000 0.185 230 N C 1.812 176.823 175.510 -0.831 0.000 1.016 230 N CA 1.930 54.128 53.050 -1.419 0.000 0.863 230 N CB -1.247 36.216 38.487 -1.707 0.000 0.983 230 N HN 0.309 nan 8.380 nan 0.000 0.429 231 L N 0.217 121.089 121.223 -0.585 0.000 2.131 231 L HA 0.122 4.470 4.340 0.012 0.000 0.206 231 L C 2.834 179.416 176.870 -0.479 0.000 1.087 231 L CA 0.863 55.471 54.840 -0.387 0.000 0.767 231 L CB -0.478 41.456 42.059 -0.208 0.000 0.917 231 L HN 0.177 nan 8.230 nan 0.000 0.441 232 A N 0.462 122.869 122.820 -0.688 0.000 1.930 232 A HA -0.109 4.219 4.320 0.012 0.000 0.217 232 A C 2.557 179.573 177.584 -0.947 0.000 1.175 232 A CA 1.595 53.099 52.037 -0.889 0.000 0.627 232 A CB -0.582 17.431 19.000 -1.646 0.000 0.815 232 A HN 0.362 nan 8.150 nan 0.000 0.443 233 A N -0.021 122.025 122.820 -1.291 0.000 1.933 233 A HA -0.191 4.137 4.320 0.012 0.000 0.218 233 A C 2.020 179.245 177.584 -0.599 0.000 1.175 233 A CA 1.856 53.219 52.037 -1.123 0.000 0.628 233 A CB -0.549 17.661 19.000 -1.315 0.000 0.814 233 A HN 0.717 nan 8.150 nan 0.000 0.444 234 E N -0.336 119.565 120.200 -0.499 0.000 2.110 234 E HA -0.209 4.148 4.350 0.012 0.000 0.193 234 E C 2.203 178.662 176.600 -0.234 0.000 0.988 234 E CA 1.069 57.289 56.400 -0.301 0.000 0.804 234 E CB -0.119 29.441 29.700 -0.232 0.000 0.745 234 E HN 0.601 nan 8.360 nan 0.000 0.458 235 R N 0.164 120.509 120.500 -0.259 0.000 2.056 235 R HA -0.055 4.292 4.340 0.012 0.000 0.227 235 R C 2.610 178.842 176.300 -0.113 0.000 1.149 235 R CA 1.647 57.653 56.100 -0.158 0.000 0.937 235 R CB -0.426 29.791 30.300 -0.139 0.000 0.835 235 R HN 0.260 nan 8.270 nan 0.000 0.430 236 I N 0.177 120.664 120.570 -0.137 0.000 2.151 236 I HA -0.254 3.924 4.170 0.012 0.000 0.243 236 I C 2.552 178.625 176.117 -0.073 0.000 1.080 236 I CA 1.689 62.983 61.300 -0.011 0.000 1.339 236 I CB -0.814 37.228 38.000 0.070 0.000 1.039 236 I HN 0.381 nan 8.210 nan 0.000 0.409 237 G N 0.750 109.453 108.800 -0.161 0.000 2.442 237 G HA2 -0.235 3.733 3.960 0.012 0.000 0.219 237 G HA3 -0.235 3.733 3.960 0.012 0.000 0.219 237 G C 1.744 176.588 174.900 -0.093 0.000 1.141 237 G CA 0.646 45.654 45.100 -0.153 0.000 0.763 237 G HN 0.343 nan 8.290 nan 0.000 0.554 238 K N 0.453 120.804 120.400 -0.083 0.000 2.097 238 K HA 0.065 4.393 4.320 0.012 0.000 0.205 238 K C 2.958 179.546 176.600 -0.022 0.000 1.050 238 K CA 0.887 57.145 56.287 -0.047 0.000 0.938 238 K CB -0.183 32.288 32.500 -0.047 0.000 0.718 238 K HN 0.276 nan 8.250 nan 0.000 0.442 239 A N 1.499 124.314 122.820 -0.009 0.000 1.902 239 A HA -0.146 4.182 4.320 0.012 0.000 0.217 239 A C 2.100 179.694 177.584 0.017 0.000 1.181 239 A CA 1.286 53.337 52.037 0.023 0.000 0.623 239 A CB -0.556 18.484 19.000 0.067 0.000 0.818 239 A HN 0.169 nan 8.150 nan 0.000 0.443 240 I N -0.377 120.191 120.570 -0.004 0.000 2.226 240 I HA -0.241 3.937 4.170 0.012 0.000 0.245 240 I C 2.256 178.339 176.117 -0.056 0.000 1.100 240 I CA 1.017 62.301 61.300 -0.028 0.000 1.374 240 I CB -0.310 37.640 38.000 -0.082 0.000 1.057 240 I HN 0.263 nan 8.210 nan 0.000 0.413 241 L N 0.428 121.634 121.223 -0.028 0.000 2.191 241 L HA -0.196 4.151 4.340 0.012 0.000 0.212 241 L C 2.563 179.432 176.870 -0.002 0.000 1.103 241 L CA 1.157 55.992 54.840 -0.007 0.000 0.769 241 L CB -0.485 41.582 42.059 0.013 0.000 0.908 241 L HN 0.223 nan 8.230 nan 0.000 0.438 242 K N -0.070 120.326 120.400 -0.007 0.000 2.097 242 K HA -0.142 4.185 4.320 0.012 0.000 0.205 242 K C 1.862 178.453 176.600 -0.016 0.000 1.050 242 K CA 1.716 58.002 56.287 -0.001 0.000 0.938 242 K CB 0.145 32.646 32.500 0.002 0.000 0.718 242 K HN 0.328 nan 8.250 nan 0.000 0.442 243 V N -2.947 116.941 119.914 -0.043 0.000 2.992 243 V HA 0.250 4.377 4.120 0.012 0.000 0.250 243 V C 0.763 176.779 176.094 -0.130 0.000 1.090 243 V CA 0.541 62.798 62.300 -0.073 0.000 1.101 243 V CB 0.380 32.160 31.823 -0.071 0.000 0.743 243 V HN 0.140 nan 8.190 nan 0.000 0.468 244 A N 1.688 124.390 122.820 -0.196 0.000 3.030 244 A HA 0.677 5.005 4.320 0.012 0.000 0.335 244 A C -1.482 176.084 177.584 -0.030 0.000 1.089 244 A CA -1.045 50.825 52.037 -0.278 0.000 0.807 244 A CB 0.552 18.818 19.000 -1.224 0.000 1.099 244 A HN 0.287 nan 8.150 nan 0.000 0.474 245 P HA -0.158 nan 4.420 nan 0.000 0.229 245 P C 0.796 178.197 177.300 0.169 0.000 1.160 245 P CA 1.149 64.352 63.100 0.171 0.000 0.777 245 P CB -0.112 31.703 31.700 0.192 0.000 0.814 246 H N -3.536 115.505 119.070 -0.048 0.000 2.547 246 H HA 0.051 4.613 4.556 0.010 0.000 0.266 246 H C 0.241 175.615 175.328 0.076 0.000 0.988 246 H CA -0.602 55.290 56.048 -0.260 0.000 1.147 246 H CB -1.061 28.722 29.762 0.035 0.000 1.365 246 H HN 0.050 nan 8.280 nan 0.000 0.589 247 W N 1.208 122.314 121.300 -0.322 0.000 2.253 247 W HA 0.506 5.176 4.660 0.017 0.000 0.348 247 W C 0.281 176.740 176.519 -0.099 0.000 1.229 247 W CA -1.018 56.196 57.345 -0.218 0.000 1.335 247 W CB 0.483 29.819 29.460 -0.206 0.000 1.165 247 W HN -0.077 nan 8.180 nan 0.000 0.631 248 L N 3.035 124.336 121.223 0.131 0.000 2.352 248 L HA 0.457 4.804 4.340 0.012 0.000 0.269 248 L C -0.365 176.595 176.870 0.151 0.000 1.034 248 L CA -1.171 53.739 54.840 0.118 0.000 0.806 248 L CB 1.100 43.264 42.059 0.174 0.000 1.244 248 L HN -0.017 nan 8.230 nan 0.000 0.447 249 I N 1.912 122.545 120.570 0.105 0.000 2.382 249 I HA 0.315 4.493 4.170 0.012 0.000 0.285 249 I C -0.451 175.738 176.117 0.119 0.000 1.007 249 I CA -0.350 60.996 61.300 0.077 0.000 1.142 249 I CB 0.936 38.909 38.000 -0.046 0.000 1.289 249 I HN 0.320 nan 8.210 nan 0.000 0.453 250 F N 5.412 125.320 119.950 -0.069 0.000 2.405 250 F HA 0.445 4.979 4.527 0.011 0.000 0.355 250 F C 0.379 176.217 175.800 0.063 0.000 1.121 250 F CA -0.835 57.166 58.000 0.001 0.000 1.112 250 F CB 1.611 40.637 39.000 0.044 0.000 1.126 250 F HN 0.061 nan 8.300 nan 0.000 0.481 251 V N 4.149 124.170 119.914 0.177 0.000 2.409 251 V HA 0.244 4.372 4.120 0.012 0.000 0.291 251 V C -0.079 176.290 176.094 0.458 0.000 1.020 251 V CA -0.912 61.558 62.300 0.284 0.000 0.848 251 V CB 1.419 33.272 31.823 0.050 0.000 0.990 251 V HN 0.733 nan 8.190 nan 0.000 0.430 252 E N 2.225 122.752 120.200 0.544 0.000 2.322 252 E HA 0.563 4.920 4.350 0.012 0.000 0.257 252 E C 0.566 177.504 176.600 0.564 0.000 1.155 252 E CA -0.233 56.401 56.400 0.389 0.000 0.936 252 E CB 1.061 30.802 29.700 0.068 0.000 1.130 252 E HN 0.792 nan 8.360 nan 0.000 0.465 253 G N -0.319 108.698 108.800 0.362 0.000 2.543 253 G HA2 0.348 4.315 3.960 0.012 0.000 0.290 253 G HA3 0.348 4.315 3.960 0.012 0.000 0.290 253 G C -0.066 175.030 174.900 0.327 0.000 1.310 253 G CA -0.160 45.203 45.100 0.437 0.000 1.025 253 G HN 0.506 nan 8.290 nan 0.000 0.502 254 T N -3.486 111.282 114.554 0.356 0.000 2.855 254 T HA 0.381 4.738 4.350 0.012 0.000 0.275 254 T C 1.045 175.803 174.700 0.096 0.000 1.022 254 T CA -0.027 62.196 62.100 0.205 0.000 0.977 254 T CB 1.449 70.522 68.868 0.341 0.000 1.559 254 T HN 0.506 nan 8.240 nan 0.000 0.600 255 Q N -1.236 118.554 119.800 -0.017 0.000 2.481 255 Q HA 0.290 4.637 4.340 0.012 0.000 0.219 255 Q C -0.685 175.106 176.000 -0.347 0.000 0.920 255 Q CA 0.180 55.841 55.803 -0.236 0.000 0.915 255 Q CB 0.407 28.890 28.738 -0.425 0.000 1.057 255 Q HN 0.580 nan 8.270 nan 0.000 0.581 256 F N -0.353 119.655 119.950 0.097 0.000 2.579 256 F HA 0.335 4.869 4.527 0.012 0.000 0.324 256 F C 1.012 176.937 175.800 0.208 0.000 1.058 256 F CA -0.341 57.723 58.000 0.107 0.000 0.944 256 F CB 1.905 40.819 39.000 -0.144 0.000 1.245 256 F HN 0.070 nan 8.300 nan 0.000 0.477 257 T N -2.367 112.512 114.554 0.542 0.000 3.182 257 T HA 0.331 4.688 4.350 0.012 0.000 0.244 257 T C -0.192 174.833 174.700 0.541 0.000 0.981 257 T CA 0.398 62.785 62.100 0.478 0.000 1.182 257 T CB 0.132 69.178 68.868 0.297 0.000 1.043 257 T HN 0.604 nan 8.240 nan 0.000 0.424 258 N N 0.798 119.827 118.700 0.548 0.000 2.935 258 N HA 0.369 5.116 4.740 0.012 0.000 0.248 258 N C -3.057 172.323 175.510 -0.216 0.000 1.276 258 N CA -1.528 51.669 53.050 0.246 0.000 0.906 258 N CB 0.939 39.523 38.487 0.160 0.000 1.564 258 N HN -0.078 nan 8.380 nan 0.000 0.500 259 P HA -0.141 nan 4.420 nan 0.000 0.223 259 P C 0.881 178.074 177.300 -0.178 0.000 1.151 259 P CA 1.177 63.871 63.100 -0.676 0.000 0.787 259 P CB 0.450 31.700 31.700 -0.751 0.000 0.788 260 K N -0.086 120.259 120.400 -0.092 0.000 1.984 260 K HA -0.089 4.238 4.320 0.012 0.000 0.209 260 K C 1.828 178.441 176.600 0.020 0.000 1.046 260 K CA 1.936 58.217 56.287 -0.011 0.000 0.934 260 K CB -0.837 31.681 32.500 0.031 0.000 0.717 260 K HN -0.037 nan 8.250 nan 0.000 0.438 261 T N 1.910 116.502 114.554 0.063 0.000 2.580 261 T HA -0.153 4.204 4.350 0.012 0.000 0.265 261 T C 1.340 176.074 174.700 0.057 0.000 1.063 261 T CA 1.941 64.088 62.100 0.079 0.000 1.170 261 T CB -0.552 68.393 68.868 0.129 0.000 0.863 261 T HN 0.344 nan 8.240 nan 0.000 0.418 262 D N 1.173 121.612 120.400 0.065 0.000 2.221 262 D HA -0.072 4.575 4.640 0.012 0.000 0.204 262 D C 2.411 178.545 176.300 -0.277 0.000 0.982 262 D CA 1.397 55.367 54.000 -0.051 0.000 0.857 262 D CB -0.409 40.386 40.800 -0.008 0.000 0.934 262 D HN 0.544 nan 8.370 nan 0.000 0.475 263 S N -0.245 115.365 115.700 -0.149 0.000 2.470 263 S HA -0.065 4.412 4.470 0.012 0.000 0.225 263 S C 1.789 176.364 174.600 -0.042 0.000 1.006 263 S CA 0.656 58.794 58.200 -0.102 0.000 0.934 263 S CB -0.226 62.994 63.200 0.033 0.000 0.778 263 S HN 0.190 nan 8.310 nan 0.000 0.517 264 S N -0.167 115.532 115.700 -0.002 0.000 2.595 264 S HA 0.090 4.568 4.470 0.012 0.000 0.235 264 S C -0.018 174.639 174.600 0.094 0.000 0.974 264 S CA -0.300 57.920 58.200 0.033 0.000 0.942 264 S CB -0.719 62.503 63.200 0.035 0.000 0.766 264 S HN 0.677 nan 8.310 nan 0.000 0.536 265 Y N 1.650 121.891 120.300 -0.099 0.000 2.470 265 Y HA 0.432 4.989 4.550 0.012 0.000 0.341 265 Y C 0.711 176.504 175.900 -0.178 0.000 1.021 265 Y CA -1.847 56.171 58.100 -0.135 0.000 1.025 265 Y CB 1.370 39.778 38.460 -0.086 0.000 1.266 265 Y HN 0.033 nan 8.280 nan 0.000 0.448 266 K N 1.572 121.460 120.400 -0.854 0.000 2.281 266 K HA -0.123 4.204 4.320 0.012 0.000 0.203 266 K C -0.055 175.977 176.600 -0.948 0.000 1.046 266 K CA 1.855 57.588 56.287 -0.924 0.000 0.938 266 K CB -0.075 31.807 32.500 -1.030 0.000 0.737 266 K HN 0.709 nan 8.250 nan 0.000 0.458 267 W N 0.726 121.400 121.300 -1.045 0.000 2.693 267 W HA 0.371 5.038 4.660 0.012 0.000 0.415 267 W C 1.324 177.912 176.519 0.114 0.000 0.932 267 W CA -0.767 56.377 57.345 -0.336 0.000 2.200 267 W CB 0.828 30.114 29.460 -0.290 0.000 1.188 267 W HN 0.154 nan 8.180 nan 0.000 0.665 268 G N -0.195 108.716 108.800 0.184 0.000 2.559 268 G HA2 -0.258 3.709 3.960 0.012 0.000 0.216 268 G HA3 -0.258 3.709 3.960 0.012 0.000 0.216 268 G C 0.756 175.710 174.900 0.089 0.000 1.126 268 G CA 0.841 46.064 45.100 0.204 0.000 0.778 268 G HN 0.321 nan 8.290 nan 0.000 0.543 269 Y N -0.273 120.258 120.300 0.386 0.000 2.458 269 Y HA 0.241 4.798 4.550 0.012 0.000 0.256 269 Y C 0.781 176.896 175.900 0.359 0.000 1.159 269 Y CA -0.527 57.844 58.100 0.453 0.000 1.261 269 Y CB 0.286 38.929 38.460 0.305 0.000 1.119 269 Y HN 0.120 nan 8.280 nan 0.000 0.524 270 N N 0.181 119.110 118.700 0.381 0.000 2.467 270 N HA 0.372 5.119 4.740 0.012 0.000 0.278 270 N C -0.176 175.306 175.510 -0.047 0.000 1.306 270 N CA -0.065 53.077 53.050 0.154 0.000 0.905 270 N CB 0.612 39.256 38.487 0.263 0.000 1.236 270 N HN 0.072 nan 8.380 nan 0.000 0.509 271 A N -0.090 122.609 122.820 -0.203 0.000 2.286 271 A HA 0.534 4.861 4.320 0.012 0.000 0.286 271 A C -0.443 176.939 177.584 -0.336 0.000 1.097 271 A CA -0.528 51.221 52.037 -0.480 0.000 0.821 271 A CB 0.443 19.119 19.000 -0.539 0.000 1.076 271 A HN 0.367 nan 8.150 nan 0.000 0.490 272 W N -0.060 121.239 121.300 -0.003 0.000 2.161 272 W HA 0.386 5.053 4.660 0.011 0.000 0.344 272 W C -0.135 176.435 176.519 0.085 0.000 1.262 272 W CA 0.074 57.434 57.345 0.025 0.000 1.270 272 W CB 0.307 29.855 29.460 0.147 0.000 1.126 272 W HN 0.570 nan 8.180 nan 0.000 0.598 273 W N 1.467 122.835 121.300 0.114 0.000 2.257 273 W HA 0.261 4.930 4.660 0.014 0.000 0.337 273 W C 1.317 177.833 176.519 -0.004 0.000 1.321 273 W CA 0.393 57.721 57.345 -0.028 0.000 1.267 273 W CB -0.803 28.559 29.460 -0.164 0.000 1.187 273 W HN 0.797 nan 8.180 nan 0.000 0.565 274 G N 1.401 110.275 108.800 0.123 0.000 2.175 274 G HA2 -0.269 3.698 3.960 0.012 0.000 0.265 274 G HA3 -0.269 3.698 3.960 0.012 0.000 0.265 274 G C 0.916 175.840 174.900 0.039 0.000 0.979 274 G CA 0.507 45.573 45.100 -0.057 0.000 0.663 274 G HN 1.118 nan 8.290 nan 0.000 0.533 275 G N -0.858 108.044 108.800 0.170 0.000 3.192 275 G HA2 0.275 4.243 3.960 0.012 0.000 0.239 275 G HA3 0.275 4.243 3.960 0.012 0.000 0.239 275 G C 0.355 175.376 174.900 0.201 0.000 1.084 275 G CA 0.438 45.672 45.100 0.223 0.000 0.784 275 G HN 0.456 nan 8.290 nan 0.000 0.540 276 N N 1.097 119.873 118.700 0.128 0.000 2.462 276 N HA 0.307 5.054 4.740 0.012 0.000 0.242 276 N C 0.171 175.718 175.510 0.062 0.000 1.010 276 N CA -0.278 52.827 53.050 0.091 0.000 0.939 276 N CB 1.066 39.584 38.487 0.052 0.000 1.127 276 N HN 0.005 nan 8.380 nan 0.000 0.509 277 L N 3.804 125.083 121.223 0.094 0.000 3.066 277 L HA 0.271 4.618 4.340 0.012 0.000 0.265 277 L C 1.839 178.677 176.870 -0.052 0.000 1.232 277 L CA -0.037 54.732 54.840 -0.119 0.000 1.031 277 L CB 0.115 42.145 42.059 -0.048 0.000 1.379 277 L HN 0.488 nan 8.230 nan 0.000 0.563 278 M N -0.108 119.519 119.600 0.045 0.000 2.279 278 M HA -0.164 4.323 4.480 0.012 0.000 0.264 278 M C 2.167 178.444 176.300 -0.039 0.000 1.062 278 M CA 1.802 57.143 55.300 0.069 0.000 1.099 278 M CB -0.155 32.498 32.600 0.088 0.000 1.394 278 M HN 0.436 nan 8.290 nan 0.000 0.426 279 A N -0.598 122.069 122.820 -0.255 0.000 2.238 279 A HA 0.068 4.395 4.320 0.012 0.000 0.208 279 A C 2.036 179.456 177.584 -0.274 0.000 1.177 279 A CA 0.353 52.226 52.037 -0.273 0.000 0.804 279 A CB -0.534 18.221 19.000 -0.409 0.000 0.823 279 A HN 0.276 nan 8.150 nan 0.000 0.482 280 V N 0.477 120.180 119.914 -0.352 0.000 2.407 280 V HA -0.301 3.826 4.120 0.012 0.000 0.248 280 V C 2.463 178.607 176.094 0.084 0.000 1.055 280 V CA 2.349 64.564 62.300 -0.142 0.000 1.049 280 V CB -0.671 30.873 31.823 -0.466 0.000 0.662 280 V HN 0.751 nan 8.190 nan 0.000 0.455 281 K N 0.328 120.821 120.400 0.156 0.000 2.001 281 K HA -0.260 4.068 4.320 0.012 0.000 0.214 281 K C 1.738 178.362 176.600 0.040 0.000 1.050 281 K CA 2.317 58.700 56.287 0.161 0.000 0.934 281 K CB -0.251 32.330 32.500 0.134 0.000 0.718 281 K HN 0.424 nan 8.250 nan 0.000 0.443 282 D N -1.313 119.042 120.400 -0.075 0.000 2.323 282 D HA -0.041 4.607 4.640 0.012 0.000 0.209 282 D C -0.192 175.729 176.300 -0.632 0.000 0.973 282 D CA 0.815 54.586 54.000 -0.381 0.000 0.874 282 D CB 0.366 40.831 40.800 -0.559 0.000 0.930 282 D HN 0.278 nan 8.370 nan 0.000 0.521 283 Y N -0.004 120.435 120.300 0.232 0.000 2.512 283 Y HA 0.238 4.796 4.550 0.013 0.000 0.326 283 Y C -2.239 173.933 175.900 0.453 0.000 1.008 283 Y CA -2.409 55.897 58.100 0.344 0.000 1.139 283 Y CB 0.727 39.486 38.460 0.498 0.000 1.137 283 Y HN -0.175 nan 8.280 nan 0.000 0.630 284 P HA -0.092 nan 4.420 nan 0.000 0.269 284 P C 0.131 177.642 177.300 0.352 0.000 1.200 284 P CA 0.361 63.688 63.100 0.377 0.000 0.779 284 P CB 1.530 33.409 31.700 0.297 0.000 0.841 285 V N 2.700 122.800 119.914 0.310 0.000 2.439 285 V HA 0.142 4.270 4.120 0.012 0.000 0.282 285 V C 1.071 177.170 176.094 0.008 0.000 1.039 285 V CA -0.331 62.004 62.300 0.058 0.000 0.913 285 V CB 0.645 32.431 31.823 -0.063 0.000 0.983 285 V HN 0.520 nan 8.190 nan 0.000 0.460 286 N N 5.716 124.391 118.700 -0.041 0.000 2.807 286 N HA 0.365 5.112 4.740 0.012 0.000 0.259 286 N C -1.005 174.472 175.510 -0.054 0.000 1.149 286 N CA 0.112 53.151 53.050 -0.018 0.000 1.042 286 N CB 0.112 38.595 38.487 -0.005 0.000 1.367 286 N HN 0.550 nan 8.380 nan 0.000 0.516 287 L N 2.000 123.192 121.223 -0.053 0.000 2.350 287 L HA 0.565 4.912 4.340 0.012 0.000 0.260 287 L C -2.092 174.770 176.870 -0.013 0.000 1.015 287 L CA -2.083 52.721 54.840 -0.060 0.000 0.821 287 L CB 2.282 44.270 42.059 -0.118 0.000 1.370 287 L HN 0.178 nan 8.230 nan 0.000 0.416 288 P HA 0.011 nan 4.420 nan 0.000 0.265 288 P C 0.061 177.390 177.300 0.049 0.000 1.187 288 P CA -0.203 62.919 63.100 0.036 0.000 0.766 288 P CB 0.591 32.322 31.700 0.052 0.000 0.820 289 K N 2.644 123.092 120.400 0.081 0.000 2.209 289 K HA -0.119 4.208 4.320 0.012 0.000 0.204 289 K C 1.086 177.747 176.600 0.101 0.000 1.048 289 K CA 1.167 57.525 56.287 0.120 0.000 0.940 289 K CB -0.328 32.252 32.500 0.134 0.000 0.729 289 K HN 0.543 nan 8.250 nan 0.000 0.451 290 N N 0.185 118.940 118.700 0.092 0.000 2.449 290 N HA -0.060 4.688 4.740 0.012 0.000 0.191 290 N C 0.709 176.283 175.510 0.106 0.000 1.161 290 N CA 0.401 53.516 53.050 0.108 0.000 0.863 290 N CB 0.344 38.908 38.487 0.127 0.000 0.980 290 N HN 0.035 nan 8.380 nan 0.000 0.458 291 K N -0.383 120.055 120.400 0.063 0.000 2.464 291 K HA 0.172 4.499 4.320 0.012 0.000 0.206 291 K C -0.018 176.562 176.600 -0.033 0.000 1.186 291 K CA -0.393 55.916 56.287 0.037 0.000 0.990 291 K CB 0.625 33.151 32.500 0.044 0.000 1.003 291 K HN 0.114 nan 8.250 nan 0.000 0.562 292 L N 1.979 123.153 121.223 -0.081 0.000 2.326 292 L HA 0.283 4.631 4.340 0.012 0.000 0.278 292 L C -0.771 175.924 176.870 -0.293 0.000 1.092 292 L CA -0.253 54.456 54.840 -0.219 0.000 0.810 292 L CB 1.280 43.171 42.059 -0.280 0.000 1.153 292 L HN -0.261 nan 8.230 nan 0.000 0.439 293 V N 5.775 125.429 119.914 -0.433 0.000 2.525 293 V HA 0.339 4.466 4.120 0.012 0.000 0.299 293 V C -0.934 174.901 176.094 -0.432 0.000 1.034 293 V CA -0.583 61.421 62.300 -0.494 0.000 0.863 293 V CB 1.454 32.678 31.823 -1.000 0.000 0.999 293 V HN 0.564 nan 8.190 nan 0.000 0.423 294 Y N 2.182 122.405 120.300 -0.128 0.000 2.304 294 Y HA 0.463 5.021 4.550 0.013 0.000 0.328 294 Y C 0.919 176.854 175.900 0.058 0.000 1.123 294 Y CA 0.103 58.200 58.100 -0.007 0.000 1.218 294 Y CB 1.731 40.188 38.460 -0.004 0.000 1.207 294 Y HN 0.550 nan 8.280 nan 0.000 0.495 295 S N 5.906 121.796 115.700 0.318 0.000 2.395 295 S HA 0.370 4.848 4.470 0.012 0.000 0.207 295 S C -2.874 171.910 174.600 0.307 0.000 1.454 295 S CA -1.601 56.798 58.200 0.332 0.000 1.211 295 S CB 0.116 63.592 63.200 0.461 0.000 1.093 295 S HN 0.367 nan 8.310 nan 0.000 0.472 296 P HA 0.298 nan 4.420 nan 0.000 0.276 296 P C -0.956 176.430 177.300 0.143 0.000 1.244 296 P CA -0.312 62.810 63.100 0.036 0.000 0.801 296 P CB 0.731 32.232 31.700 -0.332 0.000 1.006 297 H N -1.018 117.989 119.070 -0.105 0.000 2.492 297 H HA 0.575 5.138 4.556 0.013 0.000 0.345 297 H C -0.780 174.426 175.328 -0.204 0.000 1.136 297 H CA -1.219 54.745 56.048 -0.140 0.000 1.202 297 H CB 2.424 32.176 29.762 -0.017 0.000 1.524 297 H HN 0.152 nan 8.280 nan 0.000 0.506 298 V N 4.172 123.903 119.914 -0.305 0.000 2.777 298 V HA 0.340 4.468 4.120 0.012 0.000 0.306 298 V C -1.854 173.889 176.094 -0.585 0.000 1.112 298 V CA -0.417 61.740 62.300 -0.238 0.000 0.917 298 V CB 1.555 33.402 31.823 0.041 0.000 1.018 298 V HN 0.644 nan 8.190 nan 0.000 0.426 299 Y N 3.208 122.873 120.300 -1.058 0.000 2.693 299 Y HA 0.886 5.443 4.550 0.012 0.000 0.331 299 Y C 0.806 175.927 175.900 -1.298 0.000 1.092 299 Y CA 0.115 57.528 58.100 -1.145 0.000 1.131 299 Y CB 2.263 39.753 38.460 -1.617 0.000 1.318 299 Y HN 0.773 nan 8.280 nan 0.000 0.510 300 G N -0.011 107.831 108.800 -1.596 0.000 2.795 300 G HA2 0.358 4.325 3.960 0.012 0.000 0.267 300 G HA3 0.358 4.325 3.960 0.012 0.000 0.267 300 G C -2.153 172.384 174.900 -0.606 0.000 1.362 300 G CA -1.448 42.524 45.100 -1.880 0.000 1.048 300 G HN 0.388 nan 8.290 nan 0.000 0.547 301 P HA 0.000 nan 4.420 nan 0.000 0.230 301 P C 0.417 177.631 177.300 -0.144 0.000 1.158 301 P CA 0.759 63.721 63.100 -0.230 0.000 0.769 301 P CB 0.396 31.865 31.700 -0.385 0.000 0.807 302 D N -0.423 119.862 120.400 -0.191 0.000 2.269 302 D HA -0.049 4.598 4.640 0.012 0.000 0.208 302 D C 1.888 178.102 176.300 -0.145 0.000 0.963 302 D CA 0.727 54.642 54.000 -0.142 0.000 0.864 302 D CB 0.021 40.753 40.800 -0.113 0.000 0.936 302 D HN 0.078 nan 8.370 nan 0.000 0.505 303 V N -1.014 118.806 119.914 -0.156 0.000 2.575 303 V HA 0.020 4.148 4.120 0.012 0.000 0.242 303 V C 0.077 176.216 176.094 0.075 0.000 1.045 303 V CA 0.405 62.600 62.300 -0.174 0.000 1.065 303 V CB 0.200 31.738 31.823 -0.476 0.000 0.717 303 V HN 0.092 nan 8.190 nan 0.000 0.467 304 Y N -0.068 120.319 120.300 0.144 0.000 2.436 304 Y HA 0.414 4.971 4.550 0.013 0.000 0.327 304 Y C -0.374 175.571 175.900 0.075 0.000 1.138 304 Y CA -1.269 56.875 58.100 0.074 0.000 1.042 304 Y CB 1.160 39.630 38.460 0.017 0.000 1.302 304 Y HN 0.027 nan 8.280 nan 0.000 0.439 305 N N 4.974 123.259 118.700 -0.691 0.000 3.193 305 N HA 0.035 4.782 4.740 0.012 0.000 0.312 305 N C -0.576 174.671 175.510 -0.438 0.000 1.261 305 N CA 0.182 53.002 53.050 -0.383 0.000 1.208 305 N CB 0.046 38.296 38.487 -0.395 0.000 1.471 305 N HN 0.539 nan 8.380 nan 0.000 0.548 306 Q N 1.041 120.561 119.800 -0.465 0.000 2.354 306 Q HA -0.059 4.288 4.340 0.012 0.000 0.310 306 Q C -1.271 174.177 176.000 -0.920 0.000 1.104 306 Q CA -0.551 54.689 55.803 -0.938 0.000 0.968 306 Q CB 0.158 27.606 28.738 -2.150 0.000 1.251 306 Q HN 0.404 nan 8.270 nan 0.000 0.411 307 P HA -0.195 nan 4.420 nan 0.000 0.217 307 P C 0.916 177.936 177.300 -0.467 0.000 1.150 307 P CA 1.719 64.574 63.100 -0.409 0.000 0.832 307 P CB -0.266 31.380 31.700 -0.089 0.000 0.787 308 Y N -3.458 116.383 120.300 -0.766 0.000 2.680 308 Y HA 0.081 4.638 4.550 0.012 0.000 0.303 308 Y C 1.352 177.163 175.900 -0.149 0.000 1.166 308 Y CA -0.123 57.597 58.100 -0.634 0.000 1.344 308 Y CB -1.643 36.140 38.460 -1.128 0.000 1.002 308 Y HN -0.221 nan 8.280 nan 0.000 0.537 309 F N 1.451 121.283 119.950 -0.197 0.000 2.765 309 F HA 0.361 4.895 4.527 0.012 0.000 0.302 309 F C 1.593 177.144 175.800 -0.415 0.000 1.111 309 F CA -0.957 56.837 58.000 -0.343 0.000 1.359 309 F CB -0.567 38.134 39.000 -0.498 0.000 1.097 309 F HN 0.069 nan 8.300 nan 0.000 0.577 310 G N 1.321 110.116 108.800 -0.007 0.000 2.378 310 G HA2 0.245 4.212 3.960 0.012 0.000 0.255 310 G HA3 0.245 4.212 3.960 0.012 0.000 0.255 310 G C -1.756 173.216 174.900 0.121 0.000 1.270 310 G CA -0.835 44.268 45.100 0.005 0.000 0.876 310 G HN 0.020 nan 8.290 nan 0.000 0.521 311 P HA -0.124 nan 4.420 nan 0.000 0.218 311 P C 1.914 179.305 177.300 0.152 0.000 1.148 311 P CA 1.612 64.837 63.100 0.209 0.000 0.822 311 P CB 0.317 32.112 31.700 0.159 0.000 0.784 312 A N -1.160 121.723 122.820 0.106 0.000 2.239 312 A HA -0.085 4.242 4.320 0.012 0.000 0.209 312 A C 1.965 179.615 177.584 0.110 0.000 1.171 312 A CA 1.186 53.276 52.037 0.088 0.000 0.768 312 A CB -0.908 18.129 19.000 0.061 0.000 0.790 312 A HN 0.067 nan 8.150 nan 0.000 0.478 313 K N -1.459 119.031 120.400 0.149 0.000 2.373 313 K HA 0.329 4.656 4.320 0.012 0.000 0.202 313 K C 0.890 177.605 176.600 0.192 0.000 1.025 313 K CA 0.745 57.143 56.287 0.184 0.000 1.115 313 K CB 0.140 32.777 32.500 0.229 0.000 0.858 313 K HN 0.572 nan 8.250 nan 0.000 0.525 314 G N 0.585 109.489 108.800 0.173 0.000 2.159 314 G HA2 -0.275 3.692 3.960 0.012 0.000 0.227 314 G HA3 -0.275 3.692 3.960 0.012 0.000 0.227 314 G C -0.070 174.922 174.900 0.154 0.000 0.986 314 G CA -0.086 45.097 45.100 0.138 0.000 0.651 314 G HN 0.311 nan 8.290 nan 0.000 0.523 315 F N 2.913 122.915 119.950 0.086 0.000 2.572 315 F HA 0.494 5.028 4.527 0.012 0.000 0.370 315 F C -0.462 175.380 175.800 0.069 0.000 1.103 315 F CA -0.893 57.168 58.000 0.102 0.000 1.286 315 F CB 1.100 40.200 39.000 0.166 0.000 1.105 315 F HN -0.033 nan 8.300 nan 0.000 0.583 316 P HA 0.052 nan 4.420 nan 0.000 0.261 316 P C 0.365 177.444 177.300 -0.369 0.000 1.268 316 P CA 0.381 62.920 63.100 -0.936 0.000 0.833 316 P CB 0.205 31.273 31.700 -1.054 0.000 1.231 317 D N 1.124 121.400 120.400 -0.206 0.000 2.309 317 D HA -0.118 4.529 4.640 0.012 0.000 0.212 317 D C 1.500 177.731 176.300 -0.114 0.000 0.968 317 D CA 0.863 54.788 54.000 -0.125 0.000 0.882 317 D CB -0.452 40.310 40.800 -0.064 0.000 0.918 317 D HN 0.336 nan 8.370 nan 0.000 0.503 318 N N 0.609 119.250 118.700 -0.097 0.000 2.494 318 N HA -0.088 4.660 4.740 0.012 0.000 0.182 318 N C 1.757 177.106 175.510 -0.268 0.000 1.076 318 N CA 0.211 53.208 53.050 -0.088 0.000 0.908 318 N CB -0.681 37.822 38.487 0.027 0.000 0.967 318 N HN 0.235 nan 8.380 nan 0.000 0.449 319 L N 0.172 121.117 121.223 -0.463 0.000 2.056 319 L HA 0.014 4.361 4.340 0.012 0.000 0.207 319 L C -0.418 175.731 176.870 -1.202 0.000 1.078 319 L CA 1.129 55.342 54.840 -1.046 0.000 0.749 319 L CB -1.691 39.448 42.059 -1.533 0.000 0.901 319 L HN 0.085 nan 8.230 nan 0.000 0.433 320 P HA -0.241 nan 4.420 nan 0.000 0.216 320 P C 1.061 178.253 177.300 -0.180 0.000 1.157 320 P CA 1.906 64.775 63.100 -0.383 0.000 0.880 320 P CB -0.001 31.735 31.700 0.060 0.000 0.791 321 D N -1.229 119.102 120.400 -0.116 0.000 2.178 321 D HA -0.114 4.534 4.640 0.012 0.000 0.202 321 D C 1.790 178.117 176.300 0.045 0.000 0.974 321 D CA 0.803 54.838 54.000 0.057 0.000 0.841 321 D CB -0.534 40.318 40.800 0.086 0.000 0.953 321 D HN 0.062 nan 8.370 nan 0.000 0.478 322 I N -0.432 119.988 120.570 -0.250 0.000 2.163 322 I HA -0.186 3.991 4.170 0.012 0.000 0.240 322 I C 1.815 177.697 176.117 -0.392 0.000 1.081 322 I CA 0.607 61.684 61.300 -0.371 0.000 1.353 322 I CB -0.452 37.111 38.000 -0.728 0.000 1.054 322 I HN 0.218 nan 8.210 nan 0.000 0.407 323 W N 0.668 121.676 121.300 -0.487 0.000 2.342 323 W HA -0.255 4.413 4.660 0.012 0.000 0.297 323 W C 2.635 178.621 176.519 -0.890 0.000 1.213 323 W CA 0.924 57.722 57.345 -0.911 0.000 1.251 323 W CB -1.496 27.078 29.460 -1.476 0.000 1.136 323 W HN 0.218 nan 8.180 nan 0.000 0.526 324 Y N 0.405 120.549 120.300 -0.260 0.000 2.145 324 Y HA -0.303 4.255 4.550 0.013 0.000 0.286 324 Y C 2.701 178.527 175.900 -0.123 0.000 1.145 324 Y CA 2.652 60.737 58.100 -0.025 0.000 1.148 324 Y CB -0.800 37.704 38.460 0.072 0.000 0.981 324 Y HN -0.091 nan 8.280 nan 0.000 0.507 325 H N -1.728 117.249 119.070 -0.155 0.000 2.299 325 H HA -0.121 4.443 4.556 0.012 0.000 0.302 325 H C 2.110 177.337 175.328 -0.167 0.000 1.078 325 H CA 2.331 58.142 56.048 -0.395 0.000 1.323 325 H CB -0.520 28.571 29.762 -1.119 0.000 1.381 325 H HN 0.507 nan 8.280 nan 0.000 0.498 326 H N -1.620 117.483 119.070 0.055 0.000 2.352 326 H HA -0.137 4.426 4.556 0.013 0.000 0.299 326 H C 0.899 176.437 175.328 0.351 0.000 1.097 326 H CA 1.569 57.757 56.048 0.234 0.000 1.311 326 H CB 0.175 30.183 29.762 0.411 0.000 1.377 326 H HN 0.530 nan 8.280 nan 0.000 0.504 327 F N -4.872 115.259 119.950 0.302 0.000 2.764 327 F HA 0.367 4.902 4.527 0.013 0.000 0.393 327 F C 1.981 177.820 175.800 0.064 0.000 0.854 327 F CA 0.243 58.330 58.000 0.145 0.000 1.003 327 F CB -0.171 38.922 39.000 0.156 0.000 1.085 327 F HN -0.090 nan 8.300 nan 0.000 0.592 328 G N 1.909 110.528 108.800 -0.302 0.000 2.469 328 G HA2 -0.358 3.609 3.960 0.012 0.000 0.219 328 G HA3 -0.358 3.609 3.960 0.012 0.000 0.219 328 G C 1.476 176.352 174.900 -0.041 0.000 1.150 328 G CA 1.682 46.849 45.100 0.112 0.000 0.763 328 G HN 0.695 nan 8.290 nan 0.000 0.561 329 Y N 0.881 120.815 120.300 -0.610 0.000 2.465 329 Y HA 0.008 4.565 4.550 0.012 0.000 0.289 329 Y C 2.246 178.054 175.900 -0.154 0.000 1.150 329 Y CA 0.769 58.492 58.100 -0.628 0.000 1.293 329 Y CB -0.729 37.250 38.460 -0.803 0.000 0.977 329 Y HN 0.034 nan 8.280 nan 0.000 0.556 330 V N 1.128 120.494 119.914 -0.914 0.000 2.490 330 V HA -0.256 3.871 4.120 0.012 0.000 0.250 330 V C 2.597 178.646 176.094 -0.075 0.000 1.061 330 V CA 2.342 64.290 62.300 -0.587 0.000 1.064 330 V CB -0.592 30.941 31.823 -0.483 0.000 0.670 330 V HN 0.534 nan 8.190 nan 0.000 0.461 331 K N -0.222 120.181 120.400 0.004 0.000 2.121 331 K HA 0.069 4.396 4.320 0.012 0.000 0.203 331 K C 2.137 178.715 176.600 -0.038 0.000 1.041 331 K CA 0.631 56.931 56.287 0.022 0.000 0.969 331 K CB -0.024 32.459 32.500 -0.029 0.000 0.799 331 K HN 0.338 nan 8.250 nan 0.000 0.456 332 L N 0.864 122.084 121.223 -0.005 0.000 2.093 332 L HA -0.109 4.238 4.340 0.012 0.000 0.208 332 L C 2.594 179.513 176.870 0.081 0.000 1.085 332 L CA 1.373 56.241 54.840 0.046 0.000 0.755 332 L CB -0.234 41.946 42.059 0.200 0.000 0.904 332 L HN 0.403 nan 8.230 nan 0.000 0.435 333 E N 0.320 120.570 120.200 0.084 0.000 2.094 333 E HA -0.025 4.332 4.350 0.012 0.000 0.193 333 E C 2.204 178.828 176.600 0.041 0.000 0.950 333 E CA 0.143 56.611 56.400 0.114 0.000 0.842 333 E CB 0.179 30.010 29.700 0.218 0.000 0.816 333 E HN 0.371 nan 8.360 nan 0.000 0.465 334 L N -0.040 121.187 121.223 0.007 0.000 2.478 334 L HA 0.196 4.543 4.340 0.012 0.000 0.223 334 L C 1.453 178.200 176.870 -0.205 0.000 1.140 334 L CA 0.618 55.416 54.840 -0.070 0.000 0.842 334 L CB -0.056 42.005 42.059 0.003 0.000 0.953 334 L HN 0.478 nan 8.230 nan 0.000 0.452 335 G N -0.781 107.949 108.800 -0.116 0.000 2.143 335 G HA2 -0.316 3.651 3.960 0.012 0.000 0.248 335 G HA3 -0.316 3.651 3.960 0.012 0.000 0.248 335 G C 0.008 174.840 174.900 -0.113 0.000 0.991 335 G CA -0.155 44.868 45.100 -0.129 0.000 0.689 335 G HN 0.338 nan 8.290 nan 0.000 0.522 336 Y N 0.529 120.844 120.300 0.024 0.000 2.316 336 Y HA 0.576 5.133 4.550 0.013 0.000 0.324 336 Y C 1.211 177.151 175.900 0.067 0.000 1.267 336 Y CA 0.046 58.195 58.100 0.082 0.000 1.311 336 Y CB 1.333 39.916 38.460 0.205 0.000 1.267 336 Y HN 0.168 nan 8.280 nan 0.000 0.516 337 S N 1.330 117.187 115.700 0.262 0.000 2.531 337 S HA 0.360 4.837 4.470 0.012 0.000 0.279 337 S C -0.937 173.765 174.600 0.169 0.000 1.305 337 S CA -0.532 57.746 58.200 0.129 0.000 1.058 337 S CB -0.203 63.020 63.200 0.039 0.000 0.899 337 S HN 0.429 nan 8.310 nan 0.000 0.493 338 V N 6.258 126.288 119.914 0.194 0.000 2.443 338 V HA 0.455 4.583 4.120 0.012 0.000 0.293 338 V C -0.701 175.580 176.094 0.311 0.000 1.021 338 V CA -0.675 61.804 62.300 0.299 0.000 0.848 338 V CB 1.868 33.983 31.823 0.487 0.000 0.998 338 V HN 0.765 nan 8.190 nan 0.000 0.424 339 V N 6.292 126.363 119.914 0.262 0.000 2.376 339 V HA 0.445 4.573 4.120 0.012 0.000 0.287 339 V C 0.155 176.479 176.094 0.382 0.000 1.015 339 V CA -0.513 61.992 62.300 0.341 0.000 0.834 339 V CB 1.777 33.837 31.823 0.396 0.000 1.001 339 V HN 0.701 nan 8.190 nan 0.000 0.428 340 I N 4.185 124.958 120.570 0.339 0.000 2.664 340 I HA 0.064 4.241 4.170 0.012 0.000 0.284 340 I C 1.674 178.055 176.117 0.440 0.000 1.154 340 I CA 0.691 62.132 61.300 0.236 0.000 1.402 340 I CB 0.851 38.878 38.000 0.045 0.000 1.395 340 I HN 0.783 nan 8.210 nan 0.000 0.545 341 G N 6.039 115.070 108.800 0.385 0.000 2.494 341 G HA2 0.021 3.989 3.960 0.012 0.000 0.216 341 G HA3 0.021 3.989 3.960 0.012 0.000 0.216 341 G C 0.408 175.372 174.900 0.107 0.000 1.140 341 G CA 0.212 45.532 45.100 0.367 0.000 0.801 341 G HN 0.695 nan 8.290 nan 0.000 0.536 342 E N -1.169 118.934 120.200 -0.162 0.000 2.363 342 E HA 0.497 4.855 4.350 0.012 0.000 0.281 342 E C -1.681 174.778 176.600 -0.236 0.000 0.953 342 E CA -0.821 55.457 56.400 -0.203 0.000 0.778 342 E CB 2.457 31.811 29.700 -0.577 0.000 1.220 342 E HN 0.199 nan 8.360 nan 0.000 0.431 343 F N -0.605 119.091 119.950 -0.424 0.000 2.708 343 F HA 0.802 5.336 4.527 0.012 0.000 0.309 343 F C -0.552 175.042 175.800 -0.343 0.000 1.120 343 F CA -0.347 57.348 58.000 -0.509 0.000 0.978 343 F CB 1.311 40.207 39.000 -0.173 0.000 1.283 343 F HN 0.682 nan 8.300 nan 0.000 0.439 344 G N -0.090 108.647 108.800 -0.105 0.000 2.324 344 G HA2 0.733 4.701 3.960 0.012 0.000 0.293 344 G HA3 0.733 4.701 3.960 0.012 0.000 0.293 344 G C -1.002 174.029 174.900 0.218 0.000 1.297 344 G CA 0.118 45.049 45.100 -0.281 0.000 0.853 344 G HN 2.390 nan 8.290 nan 0.000 0.535 345 G N -1.477 107.462 108.800 0.231 0.000 2.316 345 G HA2 0.481 4.448 3.960 0.012 0.000 0.296 345 G HA3 0.481 4.448 3.960 0.012 0.000 0.296 345 G C 0.080 175.104 174.900 0.208 0.000 1.399 345 G CA 0.051 45.260 45.100 0.181 0.000 0.833 345 G HN 0.711 nan 8.290 nan 0.000 0.565 346 K N -0.912 119.553 120.400 0.110 0.000 2.439 346 K HA 0.047 4.374 4.320 0.012 0.000 0.197 346 K C 0.532 177.176 176.600 0.075 0.000 1.041 346 K CA 0.401 56.727 56.287 0.065 0.000 0.970 346 K CB -0.022 32.473 32.500 -0.009 0.000 0.773 346 K HN 0.553 nan 8.250 nan 0.000 0.479 347 Y N 0.963 121.243 120.300 -0.034 0.000 3.305 347 Y HA -0.312 4.245 4.550 0.012 0.000 0.212 347 Y C 0.835 176.521 175.900 -0.356 0.000 1.248 347 Y CA 0.822 58.870 58.100 -0.086 0.000 1.359 347 Y CB -1.819 36.641 38.460 0.000 0.000 1.407 347 Y HN 0.446 nan 8.280 nan 0.000 0.572 348 G N -0.021 108.563 108.800 -0.361 0.000 2.168 348 G HA2 -0.333 3.634 3.960 0.012 0.000 0.263 348 G HA3 -0.333 3.634 3.960 0.012 0.000 0.263 348 G C -0.066 174.511 174.900 -0.537 0.000 0.977 348 G CA 0.271 45.108 45.100 -0.439 0.000 0.659 348 G HN 0.770 nan 8.290 nan 0.000 0.533 349 H N 0.144 119.033 119.070 -0.302 0.000 2.787 349 H HA 0.441 5.004 4.556 0.012 0.000 0.275 349 H C 1.417 176.617 175.328 -0.214 0.000 1.183 349 H CA 0.337 56.145 56.048 -0.399 0.000 1.290 349 H CB 0.476 29.625 29.762 -1.021 0.000 1.438 349 H HN 1.123 nan 8.280 nan 0.000 0.487 350 G N 2.826 111.594 108.800 -0.054 0.000 2.160 350 G HA2 -0.218 3.750 3.960 0.012 0.000 0.251 350 G HA3 -0.218 3.750 3.960 0.012 0.000 0.251 350 G C 0.547 175.424 174.900 -0.039 0.000 1.008 350 G CA 0.256 45.347 45.100 -0.016 0.000 0.724 350 G HN 0.966 nan 8.290 nan 0.000 0.514 351 G N -1.436 107.316 108.800 -0.080 0.000 3.022 351 G HA2 0.552 4.519 3.960 0.012 0.000 0.284 351 G HA3 0.552 4.519 3.960 0.012 0.000 0.284 351 G C -1.133 173.707 174.900 -0.099 0.000 1.375 351 G CA 0.137 45.190 45.100 -0.078 0.000 0.902 351 G HN 0.283 nan 8.290 nan 0.000 0.538 352 D N 0.776 121.115 120.400 -0.102 0.000 2.472 352 D HA 0.107 4.755 4.640 0.012 0.000 0.248 352 D C -0.837 175.390 176.300 -0.120 0.000 1.174 352 D CA -1.478 52.455 54.000 -0.111 0.000 0.883 352 D CB 1.672 42.395 40.800 -0.128 0.000 1.149 352 D HN 0.025 nan 8.370 nan 0.000 0.488 353 P HA -0.078 nan 4.420 nan 0.000 0.230 353 P C 0.938 178.186 177.300 -0.087 0.000 1.158 353 P CA 0.572 63.599 63.100 -0.122 0.000 0.769 353 P CB 0.259 31.897 31.700 -0.102 0.000 0.807 354 R N -0.150 120.310 120.500 -0.065 0.000 2.280 354 R HA -0.073 4.274 4.340 0.012 0.000 0.207 354 R C 1.783 178.134 176.300 0.084 0.000 1.043 354 R CA 0.995 57.107 56.100 0.021 0.000 1.006 354 R CB -0.557 29.660 30.300 -0.138 0.000 0.885 354 R HN 0.199 nan 8.270 nan 0.000 0.467 355 D N -0.124 120.269 120.400 -0.013 0.000 2.269 355 D HA -0.091 4.556 4.640 0.012 0.000 0.208 355 D C 1.563 177.940 176.300 0.129 0.000 0.963 355 D CA 0.522 54.571 54.000 0.082 0.000 0.864 355 D CB 0.366 41.169 40.800 0.005 0.000 0.936 355 D HN -0.085 nan 8.370 nan 0.000 0.505 356 V N 0.313 120.139 119.914 -0.148 0.000 2.307 356 V HA -0.202 3.926 4.120 0.012 0.000 0.245 356 V C 2.393 178.423 176.094 -0.107 0.000 1.045 356 V CA 1.300 63.295 62.300 -0.508 0.000 1.024 356 V CB -0.344 31.077 31.823 -0.669 0.000 0.651 356 V HN 0.315 nan 8.190 nan 0.000 0.449 357 I N -1.350 119.231 120.570 0.018 0.000 2.226 357 I HA -0.271 3.907 4.170 0.012 0.000 0.245 357 I C 2.276 178.479 176.117 0.145 0.000 1.100 357 I CA 2.004 63.346 61.300 0.069 0.000 1.374 357 I CB -0.324 37.732 38.000 0.093 0.000 1.057 357 I HN 0.503 nan 8.210 nan 0.000 0.413 358 W N 1.774 123.156 121.300 0.136 0.000 2.333 358 W HA -0.248 4.419 4.660 0.012 0.000 0.316 358 W C 2.582 179.247 176.519 0.243 0.000 1.215 358 W CA 1.583 59.052 57.345 0.207 0.000 1.278 358 W CB -0.289 29.277 29.460 0.176 0.000 1.154 358 W HN 0.083 nan 8.180 nan 0.000 0.486 359 Q N -0.225 119.783 119.800 0.346 0.000 2.170 359 Q HA -0.201 4.146 4.340 0.012 0.000 0.203 359 Q C 1.839 177.887 176.000 0.080 0.000 0.976 359 Q CA 1.445 57.360 55.803 0.188 0.000 0.858 359 Q CB -0.529 28.552 28.738 0.572 0.000 0.907 359 Q HN 0.364 nan 8.270 nan 0.000 0.433 360 N N 1.058 119.846 118.700 0.147 0.000 2.142 360 N HA -0.142 4.606 4.740 0.012 0.000 0.186 360 N C 1.596 177.114 175.510 0.014 0.000 1.023 360 N CA 1.171 54.277 53.050 0.093 0.000 0.852 360 N CB -0.140 38.403 38.487 0.093 0.000 0.998 360 N HN 0.076 nan 8.380 nan 0.000 0.424 361 K N 0.852 121.250 120.400 -0.004 0.000 2.057 361 K HA 0.016 4.343 4.320 0.012 0.000 0.206 361 K C 1.827 178.472 176.600 0.075 0.000 1.050 361 K CA 0.490 56.806 56.287 0.049 0.000 0.935 361 K CB -0.498 32.026 32.500 0.039 0.000 0.715 361 K HN 0.052 nan 8.250 nan 0.000 0.439 362 L N 0.135 121.225 121.223 -0.223 0.000 2.046 362 L HA -0.091 4.257 4.340 0.012 0.000 0.208 362 L C 1.851 178.511 176.870 -0.351 0.000 1.077 362 L CA 1.512 55.937 54.840 -0.691 0.000 0.747 362 L CB -0.463 40.818 42.059 -1.298 0.000 0.896 362 L HN 0.045 nan 8.230 nan 0.000 0.432 363 V N -0.144 119.631 119.914 -0.232 0.000 2.358 363 V HA -0.262 3.865 4.120 0.012 0.000 0.246 363 V C 2.292 178.341 176.094 -0.076 0.000 1.047 363 V CA 1.800 63.999 62.300 -0.168 0.000 1.035 363 V CB -0.811 30.938 31.823 -0.123 0.000 0.658 363 V HN 0.435 nan 8.190 nan 0.000 0.452 364 D N -1.017 119.377 120.400 -0.009 0.000 2.106 364 D HA -0.252 4.396 4.640 0.012 0.000 0.191 364 D C 1.695 178.053 176.300 0.098 0.000 0.997 364 D CA 1.692 55.716 54.000 0.041 0.000 0.834 364 D CB -0.334 40.515 40.800 0.081 0.000 0.956 364 D HN 0.653 nan 8.370 nan 0.000 0.448 365 W N 0.796 122.081 121.300 -0.024 0.000 2.363 365 W HA -0.104 4.563 4.660 0.012 0.000 0.296 365 W C 2.326 178.863 176.519 0.030 0.000 1.212 365 W CA 1.275 58.645 57.345 0.041 0.000 1.260 365 W CB -0.219 29.331 29.460 0.150 0.000 1.131 365 W HN -0.099 nan 8.180 nan 0.000 0.530 366 M N -0.352 119.278 119.600 0.050 0.000 2.175 366 M HA -0.171 4.317 4.480 0.012 0.000 0.264 366 M C 2.005 178.284 176.300 -0.035 0.000 1.063 366 M CA 1.637 56.917 55.300 -0.032 0.000 1.119 366 M CB -0.603 31.947 32.600 -0.084 0.000 1.377 366 M HN -0.016 nan 8.290 nan 0.000 0.415 367 I N 0.240 120.773 120.570 -0.063 0.000 2.202 367 I HA -0.266 3.911 4.170 0.012 0.000 0.242 367 I C 2.107 178.177 176.117 -0.078 0.000 1.091 367 I CA 1.499 62.760 61.300 -0.065 0.000 1.368 367 I CB -0.348 37.610 38.000 -0.070 0.000 1.058 367 I HN 0.300 nan 8.210 nan 0.000 0.410 368 E N 0.589 120.737 120.200 -0.086 0.000 2.153 368 E HA -0.171 4.187 4.350 0.012 0.000 0.194 368 E C 1.127 177.639 176.600 -0.146 0.000 0.988 368 E CA 0.906 57.250 56.400 -0.094 0.000 0.811 368 E CB -0.096 29.562 29.700 -0.069 0.000 0.746 368 E HN 0.458 nan 8.360 nan 0.000 0.466 369 N N 0.407 118.967 118.700 -0.233 0.000 2.235 369 N HA 0.063 4.810 4.740 0.012 0.000 0.209 369 N C -0.670 174.634 175.510 -0.344 0.000 1.122 369 N CA 0.114 52.992 53.050 -0.286 0.000 0.845 369 N CB 0.674 38.901 38.487 -0.433 0.000 1.004 369 N HN 0.038 nan 8.380 nan 0.000 0.499 370 K N 0.307 120.573 120.400 -0.224 0.000 3.096 370 K HA -0.176 4.152 4.320 0.012 0.000 0.266 370 K C -1.033 175.382 176.600 -0.309 0.000 1.043 370 K CA 0.449 56.607 56.287 -0.216 0.000 0.758 370 K CB -1.841 30.537 32.500 -0.203 0.000 1.260 370 K HN 0.143 nan 8.250 nan 0.000 0.481 371 F N 0.036 119.920 119.950 -0.111 0.000 2.425 371 F HA 0.095 4.629 4.527 0.012 0.000 0.354 371 F C 1.548 177.391 175.800 0.072 0.000 1.162 371 F CA -0.803 57.186 58.000 -0.018 0.000 1.250 371 F CB 0.360 39.338 39.000 -0.038 0.000 1.579 371 F HN 0.150 nan 8.300 nan 0.000 0.589 372 C N -0.552 118.875 119.300 0.211 0.000 2.539 372 C HA 0.078 4.546 4.460 0.012 0.000 0.268 372 C C 0.457 175.745 174.990 0.498 0.000 1.395 372 C CA -0.086 59.125 59.018 0.322 0.000 1.757 372 C CB -0.894 26.987 27.740 0.236 0.000 1.851 372 C HN 0.494 nan 8.230 nan 0.000 0.545 373 D N 0.900 121.533 120.400 0.387 0.000 2.217 373 D HA 0.639 5.286 4.640 0.012 0.000 0.243 373 D C -0.487 176.040 176.300 0.379 0.000 1.054 373 D CA 0.143 54.309 54.000 0.277 0.000 0.838 373 D CB 1.435 42.329 40.800 0.157 0.000 1.162 373 D HN 0.413 nan 8.370 nan 0.000 0.472 374 F N -0.706 119.316 119.950 0.121 0.000 2.770 374 F HA 0.638 5.173 4.527 0.013 0.000 0.313 374 F C -2.127 173.668 175.800 -0.008 0.000 1.154 374 F CA -1.430 56.694 58.000 0.208 0.000 0.923 374 F CB 0.954 40.178 39.000 0.375 0.000 1.301 374 F HN 0.039 nan 8.300 nan 0.000 0.449 375 F N 2.229 122.512 119.950 0.556 0.000 2.539 375 F HA 0.424 4.959 4.527 0.014 0.000 0.328 375 F C -0.816 175.270 175.800 0.477 0.000 1.148 375 F CA -0.920 57.308 58.000 0.380 0.000 0.940 375 F CB 1.438 40.570 39.000 0.220 0.000 1.194 375 F HN 0.645 nan 8.300 nan 0.000 0.438 376 Y N 3.259 123.796 120.300 0.394 0.000 2.336 376 Y HA 0.113 4.671 4.550 0.013 0.000 0.331 376 Y C -0.390 175.568 175.900 0.096 0.000 1.211 376 Y CA -0.580 57.500 58.100 -0.033 0.000 1.346 376 Y CB 0.918 39.326 38.460 -0.087 0.000 1.271 376 Y HN 0.653 nan 8.280 nan 0.000 0.538 377 W N 7.574 128.467 121.300 -0.678 0.000 2.101 377 W HA 0.476 5.142 4.660 0.011 0.000 0.301 377 W C -1.337 175.036 176.519 -0.244 0.000 0.846 377 W CA -0.065 57.098 57.345 -0.303 0.000 1.823 377 W CB -0.003 29.395 29.460 -0.104 0.000 2.007 377 W HN 0.687 nan 8.180 nan 0.000 0.373 378 S N 0.755 116.340 115.700 -0.191 0.000 2.751 378 S HA -0.015 4.462 4.470 0.012 0.000 0.289 378 S C 0.005 174.585 174.600 -0.034 0.000 0.965 378 S CA -0.852 57.119 58.200 -0.381 0.000 0.855 378 S CB -0.114 62.545 63.200 -0.903 0.000 1.068 378 S HN 0.503 nan 8.310 nan 0.000 0.462 379 W N 2.956 124.111 121.300 -0.242 0.000 2.355 379 W HA -0.045 4.622 4.660 0.012 0.000 0.309 379 W C -0.070 176.245 176.519 -0.341 0.000 1.206 379 W CA 1.460 58.630 57.345 -0.291 0.000 1.284 379 W CB -0.380 28.836 29.460 -0.407 0.000 1.145 379 W HN 0.822 nan 8.180 nan 0.000 0.502 380 N N 2.086 120.549 118.700 -0.394 0.000 2.353 380 N HA -0.068 4.680 4.740 0.012 0.000 0.248 380 N C -1.540 173.595 175.510 -0.624 0.000 1.240 380 N CA -0.181 52.456 53.050 -0.687 0.000 0.862 380 N CB 0.087 38.178 38.487 -0.659 0.000 1.086 380 N HN 0.106 nan 8.380 nan 0.000 0.453 381 P HA -0.023 nan 4.420 nan 0.000 0.234 381 P C -0.380 176.785 177.300 -0.225 0.000 1.175 381 P CA 0.645 63.427 63.100 -0.530 0.000 0.801 381 P CB 0.188 31.434 31.700 -0.757 0.000 0.891 382 D N 0.167 120.455 120.400 -0.186 0.000 3.032 382 D HA 0.053 4.701 4.640 0.012 0.000 0.241 382 D C -0.374 176.181 176.300 0.425 0.000 1.196 382 D CA -0.253 53.861 54.000 0.191 0.000 0.927 382 D CB -0.587 40.467 40.800 0.422 0.000 1.129 382 D HN -0.130 nan 8.370 nan 0.000 0.458 383 S N -0.606 115.296 115.700 0.336 0.000 2.498 383 S HA 0.509 4.986 4.470 0.012 0.000 0.324 383 S C 1.488 176.213 174.600 0.208 0.000 1.071 383 S CA -0.403 58.020 58.200 0.372 0.000 1.113 383 S CB 1.076 64.538 63.200 0.438 0.000 0.976 383 S HN 0.331 nan 8.310 nan 0.000 0.462 384 G N 3.376 112.270 108.800 0.156 0.000 2.513 384 G HA2 -0.247 3.721 3.960 0.012 0.000 0.219 384 G HA3 -0.247 3.721 3.960 0.012 0.000 0.219 384 G C 0.840 175.762 174.900 0.036 0.000 1.160 384 G CA 1.484 46.634 45.100 0.084 0.000 0.767 384 G HN 0.818 nan 8.290 nan 0.000 0.571 385 D N -0.908 119.487 120.400 -0.008 0.000 2.349 385 D HA 0.044 4.691 4.640 0.012 0.000 0.214 385 D C 1.863 178.138 176.300 -0.043 0.000 1.063 385 D CA 1.248 55.213 54.000 -0.059 0.000 0.847 385 D CB -0.252 40.461 40.800 -0.145 0.000 0.933 385 D HN 0.445 nan 8.370 nan 0.000 0.513 386 T N -4.624 109.955 114.554 0.040 0.000 2.966 386 T HA 0.450 4.807 4.350 0.012 0.000 0.254 386 T C 1.273 176.060 174.700 0.145 0.000 0.961 386 T CA 0.346 62.504 62.100 0.096 0.000 0.915 386 T CB 0.400 69.381 68.868 0.189 0.000 1.186 386 T HN 0.395 nan 8.240 nan 0.000 0.505 387 G N 0.441 109.332 108.800 0.152 0.000 2.645 387 G HA2 0.313 4.281 3.960 0.012 0.000 0.246 387 G HA3 0.313 4.281 3.960 0.012 0.000 0.246 387 G C 0.102 175.098 174.900 0.160 0.000 1.322 387 G CA -0.369 44.827 45.100 0.161 0.000 0.898 387 G HN 1.535 nan 8.290 nan 0.000 0.573 388 G N -3.198 105.701 108.800 0.165 0.000 2.650 388 G HA2 0.619 4.587 3.960 0.012 0.000 0.310 388 G HA3 0.619 4.587 3.960 0.012 0.000 0.310 388 G C 0.856 175.861 174.900 0.175 0.000 1.270 388 G CA 0.214 45.391 45.100 0.129 0.000 0.810 388 G HN 0.894 nan 8.290 nan 0.000 0.493 389 I N 0.203 120.799 120.570 0.043 0.000 2.353 389 I HA 0.104 4.281 4.170 0.012 0.000 0.248 389 I C 1.189 177.158 176.117 -0.246 0.000 1.119 389 I CA 1.082 62.381 61.300 -0.002 0.000 1.417 389 I CB -0.799 37.242 38.000 0.067 0.000 1.078 389 I HN 0.098 nan 8.210 nan 0.000 0.421 390 L N 1.190 122.038 121.223 -0.625 0.000 2.395 390 L HA 0.110 4.458 4.340 0.012 0.000 0.269 390 L C 0.821 177.284 176.870 -0.679 0.000 1.133 390 L CA -0.048 54.318 54.840 -0.791 0.000 0.812 390 L CB 0.646 42.040 42.059 -1.109 0.000 1.125 390 L HN 0.206 nan 8.230 nan 0.000 0.452 391 Q N 0.938 120.252 119.800 -0.811 0.000 2.308 391 Q HA 0.027 4.374 4.340 0.012 0.000 0.207 391 Q C 0.244 175.890 176.000 -0.589 0.000 1.035 391 Q CA -0.787 54.453 55.803 -0.938 0.000 1.008 391 Q CB 0.702 28.732 28.738 -1.181 0.000 1.168 391 Q HN 0.522 nan 8.270 nan 0.000 0.565 392 D N 1.054 121.215 120.400 -0.399 0.000 2.221 392 D HA -0.152 4.495 4.640 0.012 0.000 0.204 392 D C 1.052 177.260 176.300 -0.154 0.000 0.982 392 D CA 1.183 55.036 54.000 -0.245 0.000 0.857 392 D CB -0.185 40.568 40.800 -0.077 0.000 0.934 392 D HN 0.524 nan 8.370 nan 0.000 0.475 393 D N -1.363 118.939 120.400 -0.162 0.000 2.363 393 D HA -0.170 4.477 4.640 0.012 0.000 0.226 393 D C 0.349 176.697 176.300 0.081 0.000 1.020 393 D CA -0.135 53.852 54.000 -0.022 0.000 0.892 393 D CB -0.787 39.961 40.800 -0.087 0.000 0.900 393 D HN 0.269 nan 8.370 nan 0.000 0.531 394 W N -0.741 120.416 121.300 -0.238 0.000 4.233 394 W HA -0.288 4.380 4.660 0.012 0.000 0.328 394 W C 0.785 177.115 176.519 -0.315 0.000 1.212 394 W CA 1.022 58.181 57.345 -0.311 0.000 0.752 394 W CB -2.226 27.067 29.460 -0.278 0.000 2.277 394 W HN 0.121 nan 8.180 nan 0.000 1.465 395 T N -3.393 111.082 114.554 -0.132 0.000 3.250 395 T HA 0.057 4.415 4.350 0.012 0.000 0.265 395 T C 0.995 175.574 174.700 -0.202 0.000 0.973 395 T CA 0.878 62.900 62.100 -0.130 0.000 1.040 395 T CB 0.287 69.104 68.868 -0.085 0.000 1.167 395 T HN 0.038 nan 8.240 nan 0.000 0.471 396 T N 2.160 116.555 114.554 -0.264 0.000 2.918 396 T HA 0.745 5.102 4.350 0.012 0.000 0.283 396 T C 0.126 174.578 174.700 -0.414 0.000 1.001 396 T CA -0.961 60.965 62.100 -0.292 0.000 1.041 396 T CB 0.838 69.534 68.868 -0.287 0.000 1.028 396 T HN 0.462 nan 8.240 nan 0.000 0.511 397 I N -1.800 118.558 120.570 -0.354 0.000 2.947 397 I HA 0.660 4.838 4.170 0.012 0.000 0.314 397 I C -1.191 174.746 176.117 -0.301 0.000 1.028 397 I CA -1.938 59.142 61.300 -0.365 0.000 1.077 397 I CB 1.547 39.392 38.000 -0.257 0.000 1.274 397 I HN 0.709 nan 8.210 nan 0.000 0.485 398 W N 3.234 124.432 121.300 -0.171 0.000 2.416 398 W HA 0.305 4.972 4.660 0.012 0.000 0.318 398 W C 1.212 177.708 176.519 -0.039 0.000 1.150 398 W CA -0.461 56.791 57.345 -0.154 0.000 1.392 398 W CB 0.796 30.149 29.460 -0.178 0.000 1.311 398 W HN 0.560 nan 8.180 nan 0.000 0.436 399 E N 1.906 122.240 120.200 0.223 0.000 2.038 399 E HA -0.254 4.104 4.350 0.012 0.000 0.195 399 E C 1.768 178.484 176.600 0.193 0.000 1.000 399 E CA 2.036 58.553 56.400 0.196 0.000 0.803 399 E CB -0.414 29.373 29.700 0.145 0.000 0.750 399 E HN 0.636 nan 8.360 nan 0.000 0.448 400 D N 0.840 121.375 120.400 0.224 0.000 2.117 400 D HA -0.188 4.460 4.640 0.012 0.000 0.197 400 D C 1.871 178.101 176.300 -0.117 0.000 0.987 400 D CA 1.339 55.449 54.000 0.183 0.000 0.829 400 D CB -0.526 40.501 40.800 0.378 0.000 0.961 400 D HN 0.121 nan 8.370 nan 0.000 0.460 401 K N -0.704 119.581 120.400 -0.191 0.000 2.032 401 K HA -0.240 4.087 4.320 0.012 0.000 0.209 401 K C 2.324 178.702 176.600 -0.370 0.000 1.048 401 K CA 1.132 57.022 56.287 -0.663 0.000 0.927 401 K CB -0.434 31.944 32.500 -0.204 0.000 0.712 401 K HN 0.216 nan 8.250 nan 0.000 0.441 402 Y N 1.816 122.001 120.300 -0.193 0.000 2.242 402 Y HA -0.156 4.401 4.550 0.012 0.000 0.291 402 Y C 1.775 177.586 175.900 -0.148 0.000 1.137 402 Y CA 1.631 59.648 58.100 -0.139 0.000 1.181 402 Y CB -0.275 38.166 38.460 -0.032 0.000 0.989 402 Y HN 0.195 nan 8.280 nan 0.000 0.527 403 N N 0.717 119.293 118.700 -0.206 0.000 2.166 403 N HA -0.198 4.549 4.740 0.012 0.000 0.186 403 N C 1.594 176.932 175.510 -0.287 0.000 1.019 403 N CA 1.458 54.353 53.050 -0.258 0.000 0.856 403 N CB -0.686 37.765 38.487 -0.060 0.000 0.993 403 N HN 0.505 nan 8.380 nan 0.000 0.426 404 N N 0.718 119.259 118.700 -0.266 0.000 2.058 404 N HA -0.101 4.646 4.740 0.012 0.000 0.191 404 N C 1.608 176.958 175.510 -0.267 0.000 1.037 404 N CA 0.680 53.605 53.050 -0.208 0.000 0.848 404 N CB -0.411 37.970 38.487 -0.177 0.000 1.021 404 N HN 0.077 nan 8.380 nan 0.000 0.422 405 L N 1.509 122.521 121.223 -0.351 0.000 2.083 405 L HA -0.099 4.248 4.340 0.012 0.000 0.209 405 L C 1.823 178.438 176.870 -0.425 0.000 1.083 405 L CA 1.721 56.347 54.840 -0.356 0.000 0.752 405 L CB -0.720 41.106 42.059 -0.387 0.000 0.899 405 L HN 0.398 nan 8.230 nan 0.000 0.433 406 K N -1.344 118.708 120.400 -0.581 0.000 2.555 406 K HA -0.095 4.232 4.320 0.012 0.000 0.193 406 K C 1.825 178.175 176.600 -0.416 0.000 1.032 406 K CA 0.552 56.483 56.287 -0.594 0.000 1.004 406 K CB -0.290 31.698 32.500 -0.852 0.000 0.804 406 K HN 0.284 nan 8.250 nan 0.000 0.496 407 R N 0.216 120.516 120.500 -0.334 0.000 2.115 407 R HA -0.028 4.320 4.340 0.012 0.000 0.230 407 R C 1.542 177.681 176.300 -0.269 0.000 1.111 407 R CA 0.703 56.655 56.100 -0.247 0.000 0.976 407 R CB -0.199 29.990 30.300 -0.184 0.000 0.870 407 R HN 0.150 nan 8.270 nan 0.000 0.445 408 L N -0.032 120.990 121.223 -0.336 0.000 2.478 408 L HA 0.048 4.395 4.340 0.012 0.000 0.223 408 L C 1.502 178.026 176.870 -0.577 0.000 1.140 408 L CA 1.429 56.058 54.840 -0.352 0.000 0.842 408 L CB -0.050 41.746 42.059 -0.438 0.000 0.953 408 L HN 0.149 nan 8.230 nan 0.000 0.452 409 M N -1.503 117.696 119.600 -0.668 0.000 2.371 409 M HA 0.139 4.626 4.480 0.012 0.000 0.246 409 M C -0.462 175.573 176.300 -0.442 0.000 1.103 409 M CA 0.006 54.712 55.300 -0.989 0.000 1.010 409 M CB 0.178 32.317 32.600 -0.768 0.000 1.457 409 M HN 0.093 nan 8.290 nan 0.000 0.486 410 D N 0.000 120.217 120.400 -0.304 0.000 6.856 410 D HA 0.000 4.647 4.640 0.012 0.000 0.175 410 D CA 0.000 53.903 54.000 -0.162 0.000 0.868 410 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683