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 2oog_1_C DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.177 176.000 0.295 0.000 1.003 44 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 44 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 45 W N 2.912 124.174 121.300 -0.063 0.000 2.529 45 W HA 0.450 5.110 4.660 -0.000 0.000 0.321 45 W C 0.293 176.768 176.519 -0.074 0.000 1.047 45 W CA -0.459 56.872 57.345 -0.024 0.000 1.216 45 W CB 1.073 30.528 29.460 -0.008 0.000 1.357 45 W HN 0.534 nan 8.180 nan 0.000 0.489 46 H N 2.133 121.286 119.070 0.139 0.000 2.722 46 H HA 0.205 4.761 4.556 -0.000 0.000 0.328 46 H C 0.767 176.140 175.328 0.075 0.000 1.067 46 H CA 0.591 56.681 56.048 0.071 0.000 1.447 46 H CB 0.894 30.660 29.762 0.005 0.000 1.469 46 H HN 0.284 nan 8.280 nan 0.000 0.544 47 T N 0.839 115.490 114.554 0.162 0.000 2.880 47 T HA 0.152 4.502 4.350 -0.000 0.000 0.279 47 T C 0.724 175.505 174.700 0.136 0.000 0.990 47 T CA -1.183 60.992 62.100 0.126 0.000 0.938 47 T CB 0.799 69.713 68.868 0.076 0.000 1.206 47 T HN 0.429 nan 8.240 nan 0.000 0.573 48 N N 0.392 119.175 118.700 0.138 0.000 2.381 48 N HA 0.111 4.851 4.740 -0.000 0.000 0.241 48 N C 0.968 176.563 175.510 0.142 0.000 1.279 48 N CA -0.175 52.981 53.050 0.176 0.000 0.896 48 N CB 0.327 38.939 38.487 0.209 0.000 1.118 48 N HN 0.525 nan 8.380 nan 0.000 0.438 49 L N 0.317 121.635 121.223 0.158 0.000 2.492 49 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 49 L C 1.865 178.802 176.870 0.111 0.000 1.132 49 L CA 0.605 55.524 54.840 0.131 0.000 0.850 49 L CB -0.425 41.717 42.059 0.138 0.000 0.966 49 L HN 0.605 nan 8.230 nan 0.000 0.454 50 T N -3.696 110.922 114.554 0.107 0.000 3.088 50 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 50 T C 0.906 175.622 174.700 0.026 0.000 1.122 50 T CA 0.393 62.517 62.100 0.039 0.000 1.095 50 T CB -0.292 68.576 68.868 -0.001 0.000 0.930 50 T HN 0.318 nan 8.240 nan 0.000 0.508 51 N N 1.340 120.065 118.700 0.043 0.000 2.771 51 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 51 N C -1.170 174.348 175.510 0.014 0.000 1.069 51 N CA 0.480 53.545 53.050 0.025 0.000 0.688 51 N CB -1.404 37.094 38.487 0.018 0.000 0.928 51 N HN 0.758 nan 8.380 nan 0.000 0.551 52 E N -0.865 119.350 120.200 0.025 0.000 2.317 52 E HA 0.377 4.727 4.350 -0.000 0.000 0.270 52 E C 0.623 177.206 176.600 -0.028 0.000 0.885 52 E CA -0.912 55.495 56.400 0.012 0.000 0.760 52 E CB 1.372 31.104 29.700 0.053 0.000 1.227 52 E HN 0.220 nan 8.360 nan 0.000 0.434 53 R N 1.499 121.917 120.500 -0.136 0.000 2.075 53 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 53 R C -0.336 175.643 176.300 -0.535 0.000 1.114 53 R CA 1.433 57.300 56.100 -0.388 0.000 0.972 53 R CB 0.272 30.224 30.300 -0.580 0.000 0.869 53 R HN 0.350 nan 8.270 nan 0.000 0.437 54 F N -0.129 119.885 119.950 0.107 0.000 2.496 54 F HA 0.358 4.885 4.527 -0.000 0.000 0.341 54 F C -0.055 175.839 175.800 0.157 0.000 1.134 54 F CA -0.965 57.126 58.000 0.152 0.000 0.968 54 F CB 1.671 40.727 39.000 0.093 0.000 1.205 54 F HN -0.241 nan 8.300 nan 0.000 0.436 55 T N 1.580 116.331 114.554 0.329 0.000 2.909 55 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 55 T C -0.098 174.729 174.700 0.212 0.000 1.002 55 T CA -0.154 62.078 62.100 0.221 0.000 1.074 55 T CB 0.576 69.568 68.868 0.207 0.000 0.984 55 T HN 0.577 nan 8.240 nan 0.000 0.495 56 T N 5.806 120.472 114.554 0.187 0.000 2.853 56 T HA 0.412 4.762 4.350 -0.000 0.000 0.317 56 T C 0.077 174.798 174.700 0.035 0.000 1.059 56 T CA -0.346 61.843 62.100 0.149 0.000 0.954 56 T CB -0.364 68.633 68.868 0.215 0.000 0.994 56 T HN 0.490 nan 8.240 nan 0.000 0.479 57 I N 2.820 123.286 120.570 -0.174 0.000 2.347 57 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 57 I C 1.013 177.058 176.117 -0.120 0.000 1.090 57 I CA -0.496 60.654 61.300 -0.249 0.000 1.314 57 I CB 0.558 38.008 38.000 -0.916 0.000 1.423 57 I HN 0.567 nan 8.210 nan 0.000 0.503 58 A N 6.436 129.251 122.820 -0.008 0.000 2.899 58 A HA -0.018 4.302 4.320 -0.000 0.000 0.287 58 A C 0.636 178.250 177.584 0.049 0.000 1.715 58 A CA -0.182 51.859 52.037 0.007 0.000 1.393 58 A CB -0.878 18.134 19.000 0.019 0.000 1.070 58 A HN 0.753 nan 8.150 nan 0.000 0.587 59 H N 2.885 121.932 119.070 -0.038 0.000 3.238 59 H HA -0.102 4.454 4.556 -0.000 0.000 0.250 59 H C 0.546 175.797 175.328 -0.129 0.000 0.826 59 H CA 1.419 57.456 56.048 -0.019 0.000 1.409 59 H CB -0.077 29.652 29.762 -0.054 0.000 1.458 59 H HN 0.865 nan 8.280 nan 0.000 0.514 60 R N 1.723 122.064 120.500 -0.265 0.000 3.770 60 R HA -0.249 4.091 4.340 -0.000 0.000 0.305 60 R C 0.983 177.064 176.300 -0.364 0.000 1.184 60 R CA 0.587 56.411 56.100 -0.460 0.000 0.823 60 R CB -2.098 27.667 30.300 -0.892 0.000 1.285 60 R HN 1.054 nan 8.270 nan 0.000 0.499 61 G N -0.402 108.364 108.800 -0.057 0.000 2.568 61 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.222 61 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.222 61 G C -0.077 174.717 174.900 -0.177 0.000 1.321 61 G CA 0.070 45.117 45.100 -0.088 0.000 0.893 61 G HN 0.935 nan 8.290 nan 0.000 0.569 62 A N 0.249 122.947 122.820 -0.203 0.000 3.037 62 A HA 0.613 4.933 4.320 -0.000 0.000 0.272 62 A C 1.674 179.001 177.584 -0.428 0.000 1.723 62 A CA 1.269 53.157 52.037 -0.248 0.000 1.413 62 A CB -0.747 18.199 19.000 -0.089 0.000 1.112 62 A HN 2.141 nan 8.150 nan 0.000 0.606 63 S N 0.528 115.935 115.700 -0.488 0.000 2.446 63 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 63 S C 1.872 176.132 174.600 -0.566 0.000 1.016 63 S CA 0.863 58.767 58.200 -0.494 0.000 0.943 63 S CB -0.372 62.613 63.200 -0.358 0.000 0.786 63 S HN 0.732 nan 8.310 nan 0.000 0.508 64 G N 0.589 108.864 108.800 -0.876 0.000 2.442 64 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 64 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 64 G C 0.949 175.432 174.900 -0.695 0.000 1.141 64 G CA 0.840 45.304 45.100 -1.060 0.000 0.763 64 G HN 0.639 nan 8.290 nan 0.000 0.554 65 Y N 0.008 120.040 120.300 -0.446 0.000 2.481 65 Y HA 0.664 5.214 4.550 0.000 0.000 0.247 65 Y C 0.970 176.697 175.900 -0.289 0.000 1.151 65 Y CA -0.738 57.137 58.100 -0.375 0.000 1.238 65 Y CB 0.231 38.532 38.460 -0.264 0.000 1.179 65 Y HN 0.332 nan 8.280 nan 0.000 0.524 66 A N 0.261 122.620 122.820 -0.769 0.000 2.604 66 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 66 A C -3.017 173.533 177.584 -1.725 0.000 1.067 66 A CA -1.737 49.488 52.037 -1.354 0.000 0.683 66 A CB 1.139 19.711 19.000 -0.713 0.000 1.281 66 A HN -0.196 nan 8.150 nan 0.000 0.407 67 P HA 0.166 nan 4.420 nan 0.000 0.266 67 P C -0.142 176.936 177.300 -0.370 0.000 1.215 67 P CA 0.333 62.956 63.100 -0.796 0.000 0.763 67 P CB 0.142 31.607 31.700 -0.393 0.000 0.806 68 E N 3.721 123.848 120.200 -0.121 0.000 2.508 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.266 68 E C -0.153 176.260 176.600 -0.312 0.000 1.010 68 E CA -0.164 56.056 56.400 -0.300 0.000 0.955 68 E CB -0.474 29.083 29.700 -0.238 0.000 0.946 68 E HN 0.453 nan 8.360 nan 0.000 0.454 69 H N -0.266 118.560 119.070 -0.407 0.000 2.626 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.317 69 H C -0.410 174.676 175.328 -0.404 0.000 1.140 69 H CA 1.361 57.140 56.048 -0.448 0.000 1.134 69 H CB -2.217 27.486 29.762 -0.097 0.000 1.486 69 H HN 0.760 nan 8.280 nan 0.000 0.417 70 T N -4.209 110.058 114.554 -0.480 0.000 2.916 70 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 70 T C 1.152 175.807 174.700 -0.076 0.000 1.055 70 T CA -0.972 60.980 62.100 -0.247 0.000 1.009 70 T CB 1.297 70.050 68.868 -0.191 0.000 1.118 70 T HN -0.131 nan 8.240 nan 0.000 0.497 71 F N 1.039 121.056 119.950 0.112 0.000 2.091 71 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 71 F C 2.690 178.584 175.800 0.156 0.000 1.103 71 F CA 1.349 59.501 58.000 0.254 0.000 1.228 71 F CB -1.412 37.706 39.000 0.197 0.000 0.984 71 F HN 0.599 nan 8.300 nan 0.000 0.477 72 Q N -0.042 119.895 119.800 0.229 0.000 2.096 72 Q HA -0.200 4.140 4.340 -0.000 0.000 0.208 72 Q C 2.450 178.430 176.000 -0.032 0.000 0.993 72 Q CA 2.288 58.145 55.803 0.090 0.000 0.862 72 Q CB -0.785 27.955 28.738 0.003 0.000 0.915 72 Q HN 0.401 nan 8.270 nan 0.000 0.416 73 A N -0.964 121.734 122.820 -0.204 0.000 1.968 73 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 73 A C 1.520 179.020 177.584 -0.140 0.000 1.169 73 A CA 1.051 52.911 52.037 -0.295 0.000 0.638 73 A CB -0.490 18.204 19.000 -0.510 0.000 0.812 73 A HN 0.370 nan 8.150 nan 0.000 0.446 74 Y N 0.588 120.901 120.300 0.021 0.000 2.206 74 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 74 Y C 2.163 178.003 175.900 -0.099 0.000 1.123 74 Y CA 0.574 58.630 58.100 -0.073 0.000 1.142 74 Y CB -0.683 37.757 38.460 -0.035 0.000 1.006 74 Y HN 0.283 nan 8.280 nan 0.000 0.518 75 D N 0.395 120.966 120.400 0.284 0.000 2.154 75 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 75 D C 2.097 178.485 176.300 0.146 0.000 1.003 75 D CA 1.800 55.955 54.000 0.258 0.000 0.849 75 D CB -0.323 40.627 40.800 0.250 0.000 0.942 75 D HN 0.227 nan 8.370 nan 0.000 0.446 76 K N 0.317 120.780 120.400 0.105 0.000 2.032 76 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 76 K C 2.201 178.839 176.600 0.064 0.000 1.048 76 K CA 1.847 58.180 56.287 0.077 0.000 0.927 76 K CB -0.052 32.486 32.500 0.063 0.000 0.712 76 K HN 0.180 nan 8.250 nan 0.000 0.441 77 S N -0.976 114.756 115.700 0.053 0.000 2.428 77 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 77 S C 1.910 176.541 174.600 0.051 0.000 1.014 77 S CA 1.195 59.422 58.200 0.045 0.000 0.957 77 S CB -0.284 62.932 63.200 0.026 0.000 0.784 77 S HN 0.505 nan 8.310 nan 0.000 0.499 78 H N 1.522 120.553 119.070 -0.065 0.000 2.379 78 H HA 0.336 4.892 4.556 -0.000 0.000 0.308 78 H C 1.847 177.149 175.328 -0.043 0.000 1.047 78 H CA 1.564 57.548 56.048 -0.106 0.000 1.371 78 H CB -0.529 29.090 29.762 -0.238 0.000 1.449 78 H HN 0.469 nan 8.280 nan 0.000 0.564 79 N N -0.164 118.502 118.700 -0.057 0.000 2.092 79 N HA -0.114 4.626 4.740 -0.000 0.000 0.189 79 N C 1.803 177.279 175.510 -0.057 0.000 1.040 79 N CA 1.114 54.119 53.050 -0.076 0.000 0.845 79 N CB 0.125 38.639 38.487 0.044 0.000 1.017 79 N HN 0.400 nan 8.380 nan 0.000 0.426 80 E N 0.784 120.981 120.200 -0.006 0.000 2.060 80 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 80 E C 1.616 178.215 176.600 -0.003 0.000 0.974 80 E CA 0.585 56.986 56.400 0.002 0.000 0.808 80 E CB 0.225 29.940 29.700 0.024 0.000 0.768 80 E HN 0.277 nan 8.360 nan 0.000 0.453 81 L N 0.259 121.490 121.223 0.012 0.000 2.567 81 L HA 0.125 4.465 4.340 -0.000 0.000 0.225 81 L C 0.389 177.262 176.870 0.005 0.000 1.119 81 L CA 0.130 54.986 54.840 0.028 0.000 0.871 81 L CB 0.107 42.212 42.059 0.076 0.000 1.036 81 L HN 0.015 nan 8.230 nan 0.000 0.459 82 K N -0.043 120.334 120.400 -0.037 0.000 3.071 82 K HA -0.179 4.141 4.320 -0.000 0.000 0.265 82 K C 0.360 176.939 176.600 -0.036 0.000 1.060 82 K CA 0.480 56.724 56.287 -0.073 0.000 0.767 82 K CB -1.828 30.631 32.500 -0.069 0.000 1.241 82 K HN 0.344 nan 8.250 nan 0.000 0.486 83 A N 0.766 123.583 122.820 -0.005 0.000 2.445 83 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 83 A C 1.587 179.165 177.584 -0.010 0.000 1.075 83 A CA 0.379 52.428 52.037 0.020 0.000 0.777 83 A CB 0.445 19.468 19.000 0.038 0.000 1.013 83 A HN 0.348 nan 8.150 nan 0.000 0.493 84 S N 0.477 116.167 115.700 -0.016 0.000 2.359 84 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 84 S C 0.206 174.636 174.600 -0.283 0.000 1.039 84 S CA 1.525 59.646 58.200 -0.132 0.000 1.042 84 S CB -0.479 62.686 63.200 -0.058 0.000 0.915 84 S HN 0.663 nan 8.310 nan 0.000 0.439 85 Y N 0.075 120.339 120.300 -0.060 0.000 2.409 85 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 85 Y C -0.023 175.819 175.900 -0.097 0.000 1.033 85 Y CA -1.010 57.047 58.100 -0.072 0.000 1.094 85 Y CB 0.867 39.345 38.460 0.029 0.000 1.210 85 Y HN 0.024 nan 8.280 nan 0.000 0.456 86 I N 3.391 123.939 120.570 -0.037 0.000 2.337 86 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 86 I C 0.066 176.261 176.117 0.129 0.000 1.046 86 I CA -0.223 61.032 61.300 -0.075 0.000 1.324 86 I CB 0.550 38.290 38.000 -0.434 0.000 1.409 86 I HN 0.516 nan 8.210 nan 0.000 0.494 87 E N 7.940 128.261 120.200 0.201 0.000 2.174 87 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 87 E C -1.120 175.683 176.600 0.338 0.000 0.992 87 E CA -0.617 55.936 56.400 0.254 0.000 0.803 87 E CB 1.446 31.252 29.700 0.178 0.000 1.090 87 E HN 0.474 nan 8.360 nan 0.000 0.396 88 I N 3.896 124.638 120.570 0.287 0.000 2.447 88 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 88 I C -0.505 175.670 176.117 0.096 0.000 1.023 88 I CA -0.743 60.693 61.300 0.228 0.000 1.083 88 I CB 1.794 39.861 38.000 0.111 0.000 1.245 88 I HN 0.216 nan 8.210 nan 0.000 0.434 89 D N 7.587 127.939 120.400 -0.080 0.000 2.249 89 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 89 D C -0.377 175.808 176.300 -0.191 0.000 1.114 89 D CA -0.191 53.751 54.000 -0.098 0.000 0.854 89 D CB 2.199 42.997 40.800 -0.003 0.000 1.132 89 D HN 0.279 nan 8.370 nan 0.000 0.461 90 L N 2.683 123.846 121.223 -0.099 0.000 2.289 90 L HA 0.235 4.574 4.340 -0.000 0.000 0.285 90 L C 0.593 177.371 176.870 -0.154 0.000 1.049 90 L CA -0.582 54.180 54.840 -0.130 0.000 0.804 90 L CB 1.070 43.069 42.059 -0.100 0.000 1.195 90 L HN 0.119 nan 8.230 nan 0.000 0.428 91 Q N 2.992 122.655 119.800 -0.229 0.000 2.852 91 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 91 Q C -0.954 174.695 176.000 -0.585 0.000 1.051 91 Q CA -0.859 54.719 55.803 -0.375 0.000 0.894 91 Q CB 2.553 31.208 28.738 -0.139 0.000 1.381 91 Q HN 0.462 nan 8.270 nan 0.000 0.501 92 R N -0.039 120.001 120.500 -0.766 0.000 2.584 92 R HA 0.388 4.728 4.340 -0.000 0.000 0.276 92 R C -0.476 175.745 176.300 -0.131 0.000 1.046 92 R CA -0.116 55.696 56.100 -0.480 0.000 0.906 92 R CB 1.469 31.375 30.300 -0.655 0.000 1.215 92 R HN 0.855 nan 8.270 nan 0.000 0.449 93 T N -0.264 114.282 114.554 -0.014 0.000 2.732 93 T HA 0.122 4.472 4.350 -0.000 0.000 0.287 93 T C 1.111 175.870 174.700 0.099 0.000 0.993 93 T CA -0.421 61.730 62.100 0.084 0.000 0.966 93 T CB 0.879 69.824 68.868 0.128 0.000 1.047 93 T HN 0.707 nan 8.240 nan 0.000 0.527 94 K N 0.171 120.639 120.400 0.113 0.000 2.097 94 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 94 K C 1.069 177.705 176.600 0.061 0.000 1.050 94 K CA 1.637 57.975 56.287 0.084 0.000 0.938 94 K CB -0.247 32.294 32.500 0.068 0.000 0.718 94 K HN 0.811 nan 8.250 nan 0.000 0.442 95 D N -1.728 118.718 120.400 0.076 0.000 2.358 95 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 95 D C 0.766 177.031 176.300 -0.059 0.000 1.123 95 D CA 0.490 54.514 54.000 0.040 0.000 0.833 95 D CB 0.561 41.415 40.800 0.089 0.000 0.946 95 D HN 0.320 nan 8.370 nan 0.000 0.505 96 G N 0.032 108.803 108.800 -0.050 0.000 2.159 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 96 G C -0.330 174.451 174.900 -0.199 0.000 0.986 96 G CA -0.432 44.590 45.100 -0.131 0.000 0.651 96 G HN 0.554 nan 8.290 nan 0.000 0.523 97 H N -0.025 119.022 119.070 -0.039 0.000 2.580 97 H HA 0.559 5.115 4.556 -0.000 0.000 0.322 97 H C 0.932 176.203 175.328 -0.096 0.000 1.082 97 H CA -0.385 55.632 56.048 -0.052 0.000 1.383 97 H CB 0.924 30.666 29.762 -0.034 0.000 1.450 97 H HN 0.191 nan 8.280 nan 0.000 0.505 98 L N 4.805 126.035 121.223 0.012 0.000 2.361 98 L HA 0.202 4.542 4.340 -0.000 0.000 0.278 98 L C 0.037 176.875 176.870 -0.053 0.000 1.113 98 L CA -0.379 54.416 54.840 -0.074 0.000 0.849 98 L CB 0.060 42.072 42.059 -0.078 0.000 1.155 98 L HN 0.426 nan 8.230 nan 0.000 0.452 99 V N 0.815 120.668 119.914 -0.102 0.000 3.074 99 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 99 V C -0.064 175.954 176.094 -0.126 0.000 1.117 99 V CA -1.004 61.240 62.300 -0.094 0.000 1.014 99 V CB 1.838 33.605 31.823 -0.093 0.000 1.057 99 V HN 0.731 nan 8.190 nan 0.000 0.438 100 A N 3.759 126.511 122.820 -0.113 0.000 2.252 100 A HA 0.866 5.186 4.320 -0.000 0.000 0.309 100 A C -0.428 177.004 177.584 -0.254 0.000 1.285 100 A CA -0.368 51.545 52.037 -0.207 0.000 0.900 100 A CB 0.154 19.124 19.000 -0.050 0.000 1.157 100 A HN 1.343 nan 8.150 nan 0.000 0.536 101 M N 1.963 121.362 119.600 -0.335 0.000 2.426 101 M HA 0.249 4.729 4.480 -0.000 0.000 0.289 101 M C 0.020 176.273 176.300 -0.079 0.000 1.168 101 M CA -0.514 54.698 55.300 -0.146 0.000 0.933 101 M CB 1.616 34.163 32.600 -0.088 0.000 1.750 101 M HN 0.961 nan 8.290 nan 0.000 0.494 102 H N 1.532 120.634 119.070 0.054 0.000 2.363 102 H HA 0.173 4.729 4.556 -0.000 0.000 0.301 102 H C -0.420 174.918 175.328 0.017 0.000 1.074 102 H CA 1.853 57.944 56.048 0.072 0.000 1.354 102 H CB 0.507 30.342 29.762 0.121 0.000 1.397 102 H HN 0.557 nan 8.280 nan 0.000 0.516 103 D N -0.003 120.338 120.400 -0.099 0.000 2.229 103 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 103 D C 0.803 177.058 176.300 -0.075 0.000 1.027 103 D CA -0.250 53.668 54.000 -0.138 0.000 0.923 103 D CB 1.246 42.007 40.800 -0.064 0.000 1.174 103 D HN 0.433 nan 8.370 nan 0.000 0.443 104 E N -0.360 119.806 120.200 -0.057 0.000 2.268 104 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 104 E C 0.610 177.221 176.600 0.018 0.000 0.995 104 E CA 0.732 57.138 56.400 0.009 0.000 0.836 104 E CB 0.197 29.887 29.700 -0.016 0.000 0.763 104 E HN 0.490 nan 8.360 nan 0.000 0.491 105 T N -2.353 112.191 114.554 -0.017 0.000 2.940 105 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 105 T C 1.018 175.697 174.700 -0.034 0.000 1.033 105 T CA -0.694 61.401 62.100 -0.009 0.000 1.033 105 T CB 1.987 70.831 68.868 -0.039 0.000 1.079 105 T HN -0.066 nan 8.240 nan 0.000 0.496 106 V N -0.446 119.458 119.914 -0.018 0.000 3.623 106 V HA 0.114 4.234 4.120 -0.000 0.000 0.271 106 V C 1.627 177.683 176.094 -0.063 0.000 1.248 106 V CA 0.442 62.697 62.300 -0.075 0.000 1.156 106 V CB -1.455 30.279 31.823 -0.148 0.000 0.870 106 V HN 0.702 nan 8.190 nan 0.000 0.453 107 N N 1.968 120.641 118.700 -0.046 0.000 2.043 107 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 107 N C 1.910 177.405 175.510 -0.025 0.000 1.037 107 N CA 2.238 55.278 53.050 -0.015 0.000 0.851 107 N CB -0.513 37.851 38.487 -0.205 0.000 1.027 107 N HN 0.586 nan 8.380 nan 0.000 0.422 108 R N -0.037 120.393 120.500 -0.116 0.000 2.073 108 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 108 R C 1.026 177.071 176.300 -0.425 0.000 1.134 108 R CA 1.881 57.870 56.100 -0.184 0.000 0.952 108 R CB -0.211 29.973 30.300 -0.194 0.000 0.850 108 R HN 0.448 nan 8.270 nan 0.000 0.433 109 T N -2.669 111.524 114.554 -0.601 0.000 3.129 109 T HA 0.163 4.513 4.350 -0.000 0.000 0.267 109 T C 0.306 174.654 174.700 -0.588 0.000 1.018 109 T CA -0.002 61.370 62.100 -1.214 0.000 0.903 109 T CB 0.431 68.675 68.868 -1.040 0.000 1.067 109 T HN 0.327 nan 8.240 nan 0.000 0.549 110 T N -0.535 113.886 114.554 -0.222 0.000 2.831 110 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 110 T C 0.228 174.966 174.700 0.062 0.000 1.070 110 T CA -0.633 61.446 62.100 -0.035 0.000 1.010 110 T CB 1.402 70.224 68.868 -0.077 0.000 1.264 110 T HN 0.028 nan 8.240 nan 0.000 0.532 111 N N -0.493 118.251 118.700 0.073 0.000 2.313 111 N HA 0.256 4.996 4.740 -0.000 0.000 0.207 111 N C 0.481 176.021 175.510 0.050 0.000 1.141 111 N CA -0.353 52.739 53.050 0.070 0.000 0.830 111 N CB 0.006 38.536 38.487 0.072 0.000 1.008 111 N HN 0.880 nan 8.380 nan 0.000 0.481 112 G N -1.180 107.664 108.800 0.073 0.000 2.644 112 G HA2 0.486 4.446 3.960 -0.000 0.000 0.307 112 G HA3 0.486 4.446 3.960 -0.000 0.000 0.307 112 G C -1.508 173.566 174.900 0.290 0.000 1.250 112 G CA -0.568 44.617 45.100 0.142 0.000 0.996 112 G HN 0.332 nan 8.290 nan 0.000 0.489 113 H N -1.457 117.712 119.070 0.165 0.000 2.690 113 H HA 0.588 5.144 4.556 0.000 0.000 0.368 113 H C 0.296 175.750 175.328 0.210 0.000 1.150 113 H CA -0.063 56.064 56.048 0.132 0.000 1.174 113 H CB 2.256 32.064 29.762 0.077 0.000 1.684 113 H HN 1.202 nan 8.280 nan 0.000 0.538 114 G N 1.831 110.754 108.800 0.206 0.000 2.423 114 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.684 114 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.684 114 G C -1.318 173.695 174.900 0.188 0.000 1.309 114 G CA -1.089 44.107 45.100 0.161 0.000 0.950 114 G HN 0.481 nan 8.290 nan 0.000 0.587 115 K N -0.142 120.335 120.400 0.128 0.000 2.319 115 K HA 0.372 4.692 4.320 -0.000 0.000 0.265 115 K C 1.635 178.377 176.600 0.237 0.000 1.000 115 K CA -0.140 56.225 56.287 0.129 0.000 0.943 115 K CB 1.503 34.047 32.500 0.072 0.000 0.950 115 K HN 0.315 nan 8.250 nan 0.000 0.485 116 V N 1.967 121.992 119.914 0.184 0.000 2.343 116 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 116 V C 2.149 178.376 176.094 0.222 0.000 1.051 116 V CA 2.179 64.590 62.300 0.184 0.000 1.036 116 V CB -0.798 31.076 31.823 0.085 0.000 0.654 116 V HN 0.903 nan 8.190 nan 0.000 0.451 117 E N -0.163 120.164 120.200 0.212 0.000 2.516 117 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 117 E C 0.904 177.576 176.600 0.119 0.000 1.069 117 E CA 1.117 57.630 56.400 0.189 0.000 0.876 117 E CB -0.198 29.646 29.700 0.239 0.000 0.843 117 E HN 0.548 nan 8.360 nan 0.000 0.530 118 D N -0.170 120.294 120.400 0.106 0.000 2.366 118 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 118 D C -0.498 175.766 176.300 -0.061 0.000 1.022 118 D CA 0.317 54.318 54.000 0.001 0.000 0.868 118 D CB 0.068 40.831 40.800 -0.061 0.000 0.953 118 D HN 0.213 nan 8.370 nan 0.000 0.514 119 Y N 1.363 121.682 120.300 0.032 0.000 2.313 119 Y HA 0.186 4.736 4.550 -0.000 0.000 0.332 119 Y C 1.346 177.266 175.900 0.033 0.000 1.071 119 Y CA -0.738 57.378 58.100 0.027 0.000 1.169 119 Y CB 0.859 39.331 38.460 0.020 0.000 1.192 119 Y HN -0.238 nan 8.280 nan 0.000 0.487 120 T N 0.547 115.201 114.554 0.166 0.000 2.860 120 T HA 0.070 4.420 4.350 -0.000 0.000 0.299 120 T C 1.053 175.836 174.700 0.138 0.000 1.045 120 T CA -0.772 61.410 62.100 0.136 0.000 1.071 120 T CB 0.867 69.791 68.868 0.093 0.000 0.985 120 T HN 0.668 nan 8.240 nan 0.000 0.537 121 L N 0.973 122.252 121.223 0.092 0.000 2.042 121 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 121 L C 2.120 178.980 176.870 -0.017 0.000 1.076 121 L CA 2.064 56.897 54.840 -0.011 0.000 0.749 121 L CB -1.196 40.741 42.059 -0.204 0.000 0.893 121 L HN 0.927 nan 8.230 nan 0.000 0.432 122 D N -0.791 119.614 120.400 0.008 0.000 2.133 122 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 122 D C 2.060 178.391 176.300 0.051 0.000 0.997 122 D CA 1.711 55.722 54.000 0.019 0.000 0.840 122 D CB 0.071 40.888 40.800 0.028 0.000 0.947 122 D HN 0.530 nan 8.370 nan 0.000 0.452 123 E N -0.533 119.730 120.200 0.105 0.000 2.106 123 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 123 E C 1.957 178.667 176.600 0.184 0.000 0.984 123 E CA 0.334 56.847 56.400 0.188 0.000 0.806 123 E CB -0.009 29.856 29.700 0.275 0.000 0.750 123 E HN 0.226 nan 8.360 nan 0.000 0.458 124 L N 0.987 122.270 121.223 0.100 0.000 2.275 124 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 124 L C 1.637 178.440 176.870 -0.112 0.000 1.119 124 L CA 1.339 56.097 54.840 -0.137 0.000 0.790 124 L CB 0.151 42.130 42.059 -0.133 0.000 0.919 124 L HN -0.141 nan 8.230 nan 0.000 0.443 125 K N -0.422 119.948 120.400 -0.051 0.000 2.459 125 K HA 0.004 4.324 4.320 -0.000 0.000 0.193 125 K C 1.684 178.273 176.600 -0.019 0.000 1.030 125 K CA 0.567 56.826 56.287 -0.046 0.000 1.026 125 K CB 0.106 32.582 32.500 -0.040 0.000 0.809 125 K HN 0.555 nan 8.250 nan 0.000 0.504 126 Q N 0.104 119.904 119.800 0.001 0.000 2.432 126 Q HA 0.133 4.473 4.340 -0.000 0.000 0.205 126 Q C 0.315 176.322 176.000 0.013 0.000 0.945 126 Q CA 0.048 55.864 55.803 0.021 0.000 0.924 126 Q CB 0.240 29.009 28.738 0.051 0.000 1.016 126 Q HN 0.196 nan 8.270 nan 0.000 0.503 127 L N 0.958 122.165 121.223 -0.026 0.000 2.453 127 L HA 0.148 4.487 4.340 -0.000 0.000 0.261 127 L C 0.249 177.119 176.870 -0.001 0.000 1.179 127 L CA -0.426 54.394 54.840 -0.032 0.000 0.813 127 L CB 0.391 42.377 42.059 -0.122 0.000 1.110 127 L HN -0.031 nan 8.230 nan 0.000 0.466 128 D N 1.169 121.589 120.400 0.033 0.000 2.412 128 D HA 0.318 4.958 4.640 -0.000 0.000 0.224 128 D C 0.089 176.459 176.300 0.117 0.000 1.093 128 D CA -0.304 53.742 54.000 0.076 0.000 0.850 128 D CB 1.873 42.732 40.800 0.098 0.000 1.046 128 D HN 0.570 nan 8.370 nan 0.000 0.507 129 A N 2.641 125.531 122.820 0.116 0.000 2.379 129 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 129 A C 1.291 179.112 177.584 0.395 0.000 1.272 129 A CA 0.385 52.522 52.037 0.167 0.000 0.886 129 A CB 0.378 19.403 19.000 0.041 0.000 0.962 129 A HN 0.581 nan 8.150 nan 0.000 0.504 130 G N -1.783 107.225 108.800 0.348 0.000 2.659 130 G HA2 0.112 4.072 3.960 -0.000 0.000 0.197 130 G HA3 0.112 4.072 3.960 -0.000 0.000 0.197 130 G C 1.340 176.335 174.900 0.158 0.000 1.099 130 G CA 0.927 46.156 45.100 0.215 0.000 0.759 130 G HN 0.325 nan 8.290 nan 0.000 0.715 131 S N 1.118 116.954 115.700 0.228 0.000 2.442 131 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 131 S C 1.944 176.646 174.600 0.171 0.000 1.007 131 S CA 1.317 59.624 58.200 0.178 0.000 0.965 131 S CB -0.407 62.891 63.200 0.163 0.000 0.773 131 S HN 0.734 nan 8.310 nan 0.000 0.504 132 W N 0.850 122.236 121.300 0.144 0.000 2.350 132 W HA -0.140 4.520 4.660 -0.000 0.000 0.289 132 W C 1.619 178.249 176.519 0.185 0.000 1.215 132 W CA 0.528 57.955 57.345 0.135 0.000 1.236 132 W CB -1.071 28.462 29.460 0.123 0.000 1.130 132 W HN 0.358 nan 8.180 nan 0.000 0.541 133 F N 3.057 122.322 119.950 -1.142 0.000 2.270 133 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 133 F C 2.097 177.727 175.800 -0.284 0.000 1.087 133 F CA 1.729 59.062 58.000 -1.113 0.000 1.365 133 F CB -0.669 37.639 39.000 -1.153 0.000 1.056 133 F HN -0.303 nan 8.300 nan 0.000 0.506 134 N N 1.031 119.714 118.700 -0.028 0.000 2.104 134 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 134 N C 1.916 177.379 175.510 -0.078 0.000 1.024 134 N CA 1.288 54.351 53.050 0.022 0.000 0.853 134 N CB -0.530 38.020 38.487 0.105 0.000 1.008 134 N HN 0.327 nan 8.380 nan 0.000 0.424 135 K N 1.090 121.450 120.400 -0.067 0.000 2.026 135 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 135 K C 1.910 178.418 176.600 -0.154 0.000 1.048 135 K CA 1.300 57.549 56.287 -0.063 0.000 0.929 135 K CB 0.014 32.522 32.500 0.013 0.000 0.713 135 K HN 0.043 nan 8.250 nan 0.000 0.439 136 K N -0.799 119.446 120.400 -0.258 0.000 2.137 136 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 136 K C -0.122 176.038 176.600 -0.733 0.000 1.052 136 K CA 0.886 56.900 56.287 -0.455 0.000 0.961 136 K CB 0.228 32.465 32.500 -0.438 0.000 0.741 136 K HN 0.040 nan 8.250 nan 0.000 0.452 137 Y N 0.151 120.165 120.300 -0.476 0.000 2.863 137 Y HA 0.286 4.836 4.550 -0.000 0.000 0.348 137 Y C -2.189 173.521 175.900 -0.318 0.000 1.028 137 Y CA -2.483 55.360 58.100 -0.430 0.000 1.213 137 Y CB 1.523 39.607 38.460 -0.627 0.000 1.120 137 Y HN 0.128 nan 8.280 nan 0.000 0.598 138 P HA -0.104 nan 4.420 nan 0.000 0.227 138 P C 1.091 178.350 177.300 -0.068 0.000 1.161 138 P CA 1.079 64.132 63.100 -0.078 0.000 0.788 138 P CB 0.319 31.971 31.700 -0.080 0.000 0.822 139 K N -1.375 118.944 120.400 -0.134 0.000 2.211 139 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 139 K C 0.863 177.339 176.600 -0.206 0.000 1.050 139 K CA 1.490 57.638 56.287 -0.231 0.000 0.945 139 K CB -0.829 31.439 32.500 -0.386 0.000 0.732 139 K HN 0.118 nan 8.250 nan 0.000 0.451 140 Y N 0.997 121.370 120.300 0.122 0.000 2.467 140 Y HA 0.422 4.972 4.550 -0.000 0.000 0.250 140 Y C 0.713 176.784 175.900 0.285 0.000 1.155 140 Y CA -1.090 57.160 58.100 0.250 0.000 1.249 140 Y CB -0.021 38.708 38.460 0.448 0.000 1.146 140 Y HN 0.093 nan 8.280 nan 0.000 0.524 141 A N 1.543 124.510 122.820 0.244 0.000 2.531 141 A HA 0.371 4.691 4.320 -0.000 0.000 0.236 141 A C 0.525 178.092 177.584 -0.028 0.000 1.062 141 A CA 0.201 52.339 52.037 0.167 0.000 0.760 141 A CB 0.231 19.268 19.000 0.062 0.000 0.995 141 A HN 0.261 nan 8.150 nan 0.000 0.501 142 R N 0.488 120.853 120.500 -0.225 0.000 2.774 142 R HA 0.540 4.879 4.340 -0.000 0.000 0.272 142 R C 0.691 176.882 176.300 -0.182 0.000 1.000 142 R CA -0.012 55.877 56.100 -0.352 0.000 0.906 142 R CB 1.940 31.793 30.300 -0.746 0.000 1.227 142 R HN 0.790 nan 8.270 nan 0.000 0.468 143 A N 0.436 123.192 122.820 -0.106 0.000 2.067 143 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 143 A C 1.493 179.083 177.584 0.011 0.000 1.156 143 A CA 1.684 53.709 52.037 -0.021 0.000 0.683 143 A CB -0.176 18.817 19.000 -0.012 0.000 0.808 143 A HN 0.685 nan 8.150 nan 0.000 0.455 144 S N -1.733 113.952 115.700 -0.025 0.000 2.562 144 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 144 S C 1.416 176.144 174.600 0.214 0.000 0.975 144 S CA 0.256 58.492 58.200 0.061 0.000 0.918 144 S CB -0.542 62.681 63.200 0.039 0.000 0.772 144 S HN 0.482 nan 8.310 nan 0.000 0.531 145 Y N 2.095 122.425 120.300 0.051 0.000 2.475 145 Y HA 0.337 4.887 4.550 -0.000 0.000 0.289 145 Y C 1.077 177.012 175.900 0.059 0.000 1.121 145 Y CA -0.690 57.437 58.100 0.044 0.000 1.257 145 Y CB -0.517 37.974 38.460 0.052 0.000 1.026 145 Y HN 0.286 nan 8.280 nan 0.000 0.555 146 K N 1.750 122.279 120.400 0.214 0.000 2.412 146 K HA -0.059 4.261 4.320 -0.000 0.000 0.281 146 K C 0.430 177.104 176.600 0.123 0.000 1.027 146 K CA -0.040 56.336 56.287 0.148 0.000 0.989 146 K CB 0.181 32.745 32.500 0.107 0.000 0.935 146 K HN 0.079 nan 8.250 nan 0.000 0.475 147 N N 0.537 119.303 118.700 0.111 0.000 2.727 147 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 147 N C -0.936 174.624 175.510 0.084 0.000 1.048 147 N CA 0.823 53.925 53.050 0.088 0.000 0.714 147 N CB -0.780 37.750 38.487 0.070 0.000 0.959 147 N HN 0.762 nan 8.380 nan 0.000 0.544 148 A N 0.320 123.197 122.820 0.095 0.000 2.498 148 A HA 0.284 4.604 4.320 -0.000 0.000 0.239 148 A C 0.767 178.362 177.584 0.018 0.000 1.068 148 A CA 0.308 52.381 52.037 0.059 0.000 0.766 148 A CB 0.527 19.550 19.000 0.039 0.000 1.003 148 A HN 0.198 nan 8.150 nan 0.000 0.497 149 K N 1.015 121.391 120.400 -0.040 0.000 2.139 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.243 149 K C -0.527 175.984 176.600 -0.148 0.000 0.983 149 K CA -0.777 55.457 56.287 -0.088 0.000 0.890 149 K CB 1.394 33.834 32.500 -0.100 0.000 1.090 149 K HN 0.380 nan 8.250 nan 0.000 0.445 150 V N 4.099 123.929 119.914 -0.141 0.000 2.479 150 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 150 V C -1.953 174.013 176.094 -0.214 0.000 1.031 150 V CA -1.170 61.036 62.300 -0.155 0.000 1.038 150 V CB 0.413 32.151 31.823 -0.141 0.000 0.981 150 V HN 0.616 nan 8.190 nan 0.000 0.478 151 P HA 0.306 nan 4.420 nan 0.000 0.294 151 P C -0.168 177.067 177.300 -0.108 0.000 1.294 151 P CA -0.342 62.583 63.100 -0.292 0.000 0.827 151 P CB 1.197 32.653 31.700 -0.407 0.000 0.992 152 T N 0.385 114.897 114.554 -0.071 0.000 2.898 152 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 152 T C 1.299 176.002 174.700 0.005 0.000 1.049 152 T CA -0.562 61.521 62.100 -0.028 0.000 1.095 152 T CB 0.295 69.152 68.868 -0.019 0.000 0.976 152 T HN 0.214 nan 8.240 nan 0.000 0.539 153 L N 1.390 122.603 121.223 -0.017 0.000 2.043 153 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 153 L C 2.190 179.009 176.870 -0.084 0.000 1.075 153 L CA 2.406 57.218 54.840 -0.048 0.000 0.752 153 L CB -1.169 40.851 42.059 -0.066 0.000 0.891 153 L HN 0.988 nan 8.230 nan 0.000 0.432 154 D N -0.765 119.615 120.400 -0.033 0.000 2.116 154 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 154 D C 2.046 178.304 176.300 -0.070 0.000 0.998 154 D CA 1.820 55.806 54.000 -0.023 0.000 0.836 154 D CB -0.038 40.826 40.800 0.108 0.000 0.951 154 D HN 0.558 nan 8.370 nan 0.000 0.449 155 E N -0.511 119.713 120.200 0.039 0.000 2.077 155 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 155 E C 2.343 179.024 176.600 0.136 0.000 0.989 155 E CA 0.774 57.256 56.400 0.137 0.000 0.800 155 E CB -0.049 29.835 29.700 0.306 0.000 0.746 155 E HN 0.438 nan 8.360 nan 0.000 0.452 156 I N 0.832 121.509 120.570 0.178 0.000 2.142 156 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 156 I C 2.248 178.398 176.117 0.055 0.000 1.078 156 I CA 1.150 62.588 61.300 0.230 0.000 1.343 156 I CB -0.238 37.868 38.000 0.177 0.000 1.046 156 I HN 0.111 nan 8.210 nan 0.000 0.405 157 L N 0.127 121.216 121.223 -0.222 0.000 2.141 157 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 157 L C 2.548 179.235 176.870 -0.305 0.000 1.094 157 L CA 1.166 55.759 54.840 -0.412 0.000 0.763 157 L CB -0.635 40.942 42.059 -0.804 0.000 0.908 157 L HN 0.252 nan 8.230 nan 0.000 0.437 158 E N 0.883 120.872 120.200 -0.350 0.000 2.051 158 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 158 E C 2.345 178.858 176.600 -0.145 0.000 0.991 158 E CA 1.387 57.724 56.400 -0.105 0.000 0.799 158 E CB -0.017 29.672 29.700 -0.018 0.000 0.748 158 E HN 0.242 nan 8.360 nan 0.000 0.449 159 R N -1.376 118.933 120.500 -0.320 0.000 2.073 159 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 159 R C 1.472 177.407 176.300 -0.608 0.000 1.120 159 R CA 1.633 57.356 56.100 -0.628 0.000 0.967 159 R CB -0.145 29.449 30.300 -1.177 0.000 0.862 159 R HN 0.305 nan 8.270 nan 0.000 0.436 160 Y N -0.700 119.582 120.300 -0.030 0.000 2.478 160 Y HA 0.362 4.912 4.550 -0.000 0.000 0.261 160 Y C 1.119 177.050 175.900 0.051 0.000 1.127 160 Y CA 0.350 58.425 58.100 -0.041 0.000 1.288 160 Y CB 0.424 38.747 38.460 -0.229 0.000 1.084 160 Y HN 0.351 nan 8.280 nan 0.000 0.530 161 G N 1.256 110.181 108.800 0.208 0.000 2.782 161 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 161 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 161 G C -1.952 173.117 174.900 0.281 0.000 1.372 161 G CA -0.380 44.836 45.100 0.193 0.000 0.862 161 G HN 0.079 nan 8.290 nan 0.000 0.547 162 P HA 0.016 nan 4.420 nan 0.000 0.233 162 P C 1.084 178.552 177.300 0.281 0.000 1.167 162 P CA 0.989 64.237 63.100 0.246 0.000 0.770 162 P CB 0.066 31.869 31.700 0.172 0.000 0.837 163 N N -0.104 118.753 118.700 0.262 0.000 2.405 163 N HA 0.067 4.807 4.740 -0.000 0.000 0.175 163 N C 1.005 176.638 175.510 0.205 0.000 1.051 163 N CA 0.126 53.359 53.050 0.306 0.000 0.899 163 N CB -0.120 38.481 38.487 0.191 0.000 1.000 163 N HN 0.080 nan 8.380 nan 0.000 0.451 164 A N 1.478 124.357 122.820 0.099 0.000 2.492 164 A HA 0.161 4.481 4.320 -0.000 0.000 0.236 164 A C 0.257 177.615 177.584 -0.376 0.000 1.078 164 A CA 0.094 51.988 52.037 -0.239 0.000 0.773 164 A CB 0.146 18.793 19.000 -0.589 0.000 1.023 164 A HN 0.177 nan 8.150 nan 0.000 0.504 165 N N -0.467 117.858 118.700 -0.625 0.000 2.417 165 N HA 0.604 5.344 4.740 -0.000 0.000 0.300 165 N C -1.595 173.619 175.510 -0.493 0.000 1.102 165 N CA 0.032 52.753 53.050 -0.549 0.000 0.886 165 N CB 1.211 39.147 38.487 -0.918 0.000 1.203 165 N HN 0.551 nan 8.380 nan 0.000 0.496 166 Y N 0.020 120.421 120.300 0.169 0.000 2.406 166 Y HA 0.327 4.877 4.550 -0.000 0.000 0.340 166 Y C -1.003 175.074 175.900 0.295 0.000 0.975 166 Y CA -0.842 57.379 58.100 0.202 0.000 1.056 166 Y CB 1.846 40.347 38.460 0.069 0.000 1.210 166 Y HN 0.451 nan 8.280 nan 0.000 0.448 167 Y N 4.383 124.859 120.300 0.294 0.000 2.447 167 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 167 Y C -0.835 175.148 175.900 0.139 0.000 0.976 167 Y CA -0.698 57.474 58.100 0.120 0.000 1.280 167 Y CB 0.642 39.070 38.460 -0.054 0.000 1.104 167 Y HN 0.476 nan 8.280 nan 0.000 0.486 168 I N 4.319 125.035 120.570 0.243 0.000 2.433 168 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 168 I C -0.471 175.726 176.117 0.134 0.000 1.001 168 I CA -0.784 60.613 61.300 0.161 0.000 1.119 168 I CB 1.964 40.015 38.000 0.085 0.000 1.289 168 I HN 0.500 nan 8.210 nan 0.000 0.438 169 E N 4.661 124.924 120.200 0.106 0.000 2.175 169 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 169 E C -0.776 175.855 176.600 0.052 0.000 0.969 169 E CA -0.506 55.941 56.400 0.078 0.000 0.796 169 E CB 1.411 31.151 29.700 0.067 0.000 1.104 169 E HN 0.684 nan 8.360 nan 0.000 0.395 170 T N 1.379 115.967 114.554 0.056 0.000 2.940 170 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 170 T C -0.038 174.713 174.700 0.085 0.000 1.033 170 T CA -1.115 61.020 62.100 0.059 0.000 1.033 170 T CB 1.726 70.623 68.868 0.048 0.000 1.079 170 T HN 0.194 nan 8.240 nan 0.000 0.496 171 K N 1.128 121.589 120.400 0.102 0.000 2.399 171 K HA 0.480 4.800 4.320 -0.000 0.000 0.247 171 K C 0.341 176.986 176.600 0.075 0.000 1.036 171 K CA -0.833 55.516 56.287 0.103 0.000 0.977 171 K CB 0.582 33.154 32.500 0.121 0.000 1.272 171 K HN 0.668 nan 8.250 nan 0.000 0.501 172 S N 2.649 118.379 115.700 0.051 0.000 2.563 172 S HA 0.004 4.474 4.470 -0.000 0.000 0.294 172 S C -1.723 172.886 174.600 0.014 0.000 1.279 172 S CA -0.766 57.447 58.200 0.023 0.000 1.069 172 S CB 0.113 63.313 63.200 0.000 0.000 0.828 172 S HN 0.292 nan 8.310 nan 0.000 0.497 173 P HA -0.090 nan 4.420 nan 0.000 0.229 173 P C 0.600 177.898 177.300 -0.003 0.000 1.150 173 P CA 0.791 63.897 63.100 0.009 0.000 0.765 173 P CB -0.001 31.697 31.700 -0.003 0.000 0.783 174 D N -1.307 119.078 120.400 -0.024 0.000 2.354 174 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 174 D C 1.738 177.988 176.300 -0.085 0.000 1.015 174 D CA 0.373 54.347 54.000 -0.044 0.000 0.867 174 D CB -0.337 40.437 40.800 -0.044 0.000 0.933 174 D HN 0.164 nan 8.370 nan 0.000 0.520 175 V N -0.741 119.102 119.914 -0.117 0.000 2.500 175 V HA 0.027 4.147 4.120 -0.000 0.000 0.243 175 V C -0.191 175.645 176.094 -0.430 0.000 1.039 175 V CA 0.716 62.846 62.300 -0.284 0.000 1.053 175 V CB -0.366 31.258 31.823 -0.331 0.000 0.695 175 V HN -0.017 nan 8.190 nan 0.000 0.463 176 Y N 1.931 122.220 120.300 -0.018 0.000 2.749 176 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 176 Y C -2.646 173.242 175.900 -0.019 0.000 1.015 176 Y CA -3.335 54.755 58.100 -0.018 0.000 1.270 176 Y CB 0.722 39.171 38.460 -0.018 0.000 1.097 176 Y HN 0.243 nan 8.280 nan 0.000 0.571 177 P HA 0.225 nan 4.420 nan 0.000 0.267 177 P C 0.960 178.289 177.300 0.047 0.000 1.205 177 P CA 0.969 64.098 63.100 0.048 0.000 0.765 177 P CB 0.986 32.697 31.700 0.019 0.000 0.828 178 G N 3.003 111.821 108.800 0.030 0.000 2.195 178 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.224 178 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.224 178 G C 0.843 175.749 174.900 0.010 0.000 0.990 178 G CA 0.342 45.450 45.100 0.014 0.000 0.639 178 G HN 0.548 nan 8.290 nan 0.000 0.514 179 M N 0.526 120.143 119.600 0.030 0.000 2.086 179 M HA 0.059 4.539 4.480 -0.000 0.000 0.261 179 M C 2.234 178.532 176.300 -0.002 0.000 1.067 179 M CA 2.773 58.079 55.300 0.010 0.000 1.116 179 M CB -0.197 32.427 32.600 0.040 0.000 1.348 179 M HN 0.213 nan 8.290 nan 0.000 0.407 180 E N 0.679 120.884 120.200 0.008 0.000 2.130 180 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 180 E C 1.803 178.399 176.600 -0.007 0.000 0.998 180 E CA 2.102 58.504 56.400 0.002 0.000 0.806 180 E CB -0.151 29.552 29.700 0.004 0.000 0.738 180 E HN 0.629 nan 8.360 nan 0.000 0.459 181 E N 0.105 120.299 120.200 -0.010 0.000 2.122 181 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 181 E C 1.966 178.554 176.600 -0.021 0.000 0.977 181 E CA 0.637 57.027 56.400 -0.016 0.000 0.820 181 E CB 0.004 29.694 29.700 -0.017 0.000 0.770 181 E HN 0.248 nan 8.360 nan 0.000 0.462 182 Q N -0.000 119.785 119.800 -0.024 0.000 2.124 182 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 182 Q C 2.141 178.123 176.000 -0.029 0.000 0.977 182 Q CA 1.105 56.889 55.803 -0.032 0.000 0.850 182 Q CB -0.121 28.593 28.738 -0.041 0.000 0.901 182 Q HN 0.220 nan 8.270 nan 0.000 0.429 183 L N 0.284 121.490 121.223 -0.027 0.000 2.005 183 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 183 L C 1.927 178.783 176.870 -0.023 0.000 1.072 183 L CA 1.593 56.416 54.840 -0.028 0.000 0.744 183 L CB -0.520 41.525 42.059 -0.023 0.000 0.895 183 L HN 0.169 nan 8.230 nan 0.000 0.433 184 L N -0.106 121.107 121.223 -0.017 0.000 2.079 184 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 184 L C 2.696 179.553 176.870 -0.022 0.000 1.081 184 L CA 1.262 56.093 54.840 -0.015 0.000 0.752 184 L CB -0.951 41.101 42.059 -0.012 0.000 0.896 184 L HN 0.458 nan 8.230 nan 0.000 0.433 185 A N -1.382 121.422 122.820 -0.026 0.000 1.930 185 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 185 A C 2.533 180.095 177.584 -0.037 0.000 1.175 185 A CA 2.012 54.028 52.037 -0.034 0.000 0.627 185 A CB -0.536 18.443 19.000 -0.035 0.000 0.815 185 A HN 0.327 nan 8.150 nan 0.000 0.443 186 S N -0.587 115.104 115.700 -0.015 0.000 2.371 186 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 186 S C 1.897 176.532 174.600 0.058 0.000 1.029 186 S CA 1.101 59.322 58.200 0.035 0.000 0.978 186 S CB -0.445 62.775 63.200 0.034 0.000 0.833 186 S HN 0.503 nan 8.310 nan 0.000 0.466 187 L N 1.326 122.545 121.223 -0.006 0.000 2.012 187 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 187 L C 2.694 179.547 176.870 -0.029 0.000 1.073 187 L CA 1.567 56.394 54.840 -0.022 0.000 0.748 187 L CB -0.520 41.524 42.059 -0.025 0.000 0.891 187 L HN 0.299 nan 8.230 nan 0.000 0.431 188 K N 0.626 120.997 120.400 -0.048 0.000 2.063 188 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 188 K C 2.252 178.737 176.600 -0.193 0.000 1.048 188 K CA 1.633 57.873 56.287 -0.080 0.000 0.928 188 K CB -0.048 32.417 32.500 -0.059 0.000 0.713 188 K HN 0.148 nan 8.250 nan 0.000 0.442 189 K N -0.230 120.034 120.400 -0.225 0.000 2.103 189 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 189 K C 1.002 177.168 176.600 -0.724 0.000 1.048 189 K CA 1.306 57.343 56.287 -0.416 0.000 0.930 189 K CB -0.006 32.274 32.500 -0.366 0.000 0.716 189 K HN 0.338 nan 8.250 nan 0.000 0.444 190 H N -0.374 118.494 119.070 -0.336 0.000 2.507 190 H HA 0.076 4.632 4.556 -0.000 0.000 0.294 190 H C -0.495 174.750 175.328 -0.139 0.000 1.064 190 H CA 0.106 56.002 56.048 -0.252 0.000 1.138 190 H CB 0.170 29.852 29.762 -0.133 0.000 1.515 190 H HN 0.328 nan 8.280 nan 0.000 0.547 191 H N -0.488 118.601 119.070 0.031 0.000 2.886 191 H HA -0.146 4.410 4.556 -0.000 0.000 0.294 191 H C 0.814 176.152 175.328 0.017 0.000 1.246 191 H CA 0.530 56.586 56.048 0.013 0.000 1.142 191 H CB -1.817 27.949 29.762 0.008 0.000 1.358 191 H HN 0.388 nan 8.280 nan 0.000 0.406 192 L N -0.145 121.123 121.223 0.075 0.000 2.817 192 L HA 0.173 4.513 4.340 -0.000 0.000 0.248 192 L C 2.147 179.047 176.870 0.049 0.000 1.133 192 L CA 0.177 55.057 54.840 0.067 0.000 0.935 192 L CB 0.395 42.496 42.059 0.070 0.000 1.266 192 L HN 0.134 nan 8.230 nan 0.000 0.535 193 L N -0.445 120.799 121.223 0.035 0.000 2.529 193 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 193 L C 0.731 177.624 176.870 0.039 0.000 1.113 193 L CA -0.159 54.704 54.840 0.038 0.000 0.861 193 L CB -0.227 41.848 42.059 0.026 0.000 1.012 193 L HN 0.323 nan 8.230 nan 0.000 0.461 194 N N 1.012 119.732 118.700 0.033 0.000 2.292 194 N HA -0.196 4.544 4.740 -0.000 0.000 0.258 194 N C 0.598 176.105 175.510 -0.004 0.000 1.261 194 N CA 0.518 53.578 53.050 0.018 0.000 0.845 194 N CB 0.358 38.858 38.487 0.021 0.000 1.064 194 N HN 0.013 nan 8.380 nan 0.000 0.471 195 N N 1.627 120.317 118.700 -0.016 0.000 2.512 195 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 195 N C 0.709 176.193 175.510 -0.042 0.000 1.073 195 N CA 0.763 53.789 53.050 -0.040 0.000 0.911 195 N CB -0.082 38.348 38.487 -0.096 0.000 0.964 195 N HN 0.801 nan 8.380 nan 0.000 0.447 196 N N -0.175 118.500 118.700 -0.041 0.000 2.416 196 N HA -0.064 4.676 4.740 -0.000 0.000 0.177 196 N C 1.112 176.588 175.510 -0.057 0.000 1.036 196 N CA 0.730 53.757 53.050 -0.039 0.000 0.901 196 N CB 0.150 38.614 38.487 -0.039 0.000 0.976 196 N HN -0.025 nan 8.380 nan 0.000 0.444 197 K N 0.606 120.947 120.400 -0.100 0.000 2.155 197 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 197 K C 1.835 178.447 176.600 0.020 0.000 1.052 197 K CA 0.526 56.700 56.287 -0.188 0.000 0.948 197 K CB -0.255 32.115 32.500 -0.217 0.000 0.728 197 K HN 0.335 nan 8.250 nan 0.000 0.448 198 L N 1.485 122.733 121.223 0.041 0.000 2.072 198 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 198 L C 2.374 179.302 176.870 0.097 0.000 1.079 198 L CA 1.246 56.138 54.840 0.087 0.000 0.752 198 L CB -0.333 41.774 42.059 0.080 0.000 0.906 198 L HN 0.232 nan 8.230 nan 0.000 0.436 199 K N -1.082 119.357 120.400 0.065 0.000 2.459 199 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 199 K C 0.508 177.165 176.600 0.095 0.000 1.030 199 K CA 0.644 56.972 56.287 0.068 0.000 1.026 199 K CB -0.023 32.496 32.500 0.031 0.000 0.809 199 K HN 0.271 nan 8.250 nan 0.000 0.504 200 N N 0.946 119.725 118.700 0.132 0.000 2.328 200 N HA 0.085 4.825 4.740 -0.000 0.000 0.247 200 N C 0.170 175.828 175.510 0.247 0.000 1.165 200 N CA 0.583 53.740 53.050 0.179 0.000 0.873 200 N CB 1.352 39.945 38.487 0.176 0.000 1.125 200 N HN 0.493 nan 8.380 nan 0.000 0.513 201 G N 0.771 109.704 108.800 0.221 0.000 2.148 201 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 201 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 201 G C 0.713 175.730 174.900 0.196 0.000 0.981 201 G CA 0.104 45.331 45.100 0.211 0.000 0.670 201 G HN 0.564 nan 8.290 nan 0.000 0.528 202 H N -1.146 117.980 119.070 0.094 0.000 2.524 202 H HA 0.207 4.762 4.556 -0.000 0.000 0.282 202 H C 0.529 175.987 175.328 0.216 0.000 1.016 202 H CA 1.410 57.521 56.048 0.105 0.000 1.270 202 H CB 0.559 30.387 29.762 0.109 0.000 1.394 202 H HN 0.306 nan 8.280 nan 0.000 0.568 203 V N 2.666 122.755 119.914 0.292 0.000 2.524 203 V HA 0.185 4.305 4.120 -0.000 0.000 0.297 203 V C -0.424 175.720 176.094 0.084 0.000 1.035 203 V CA -0.505 61.918 62.300 0.205 0.000 0.867 203 V CB 2.112 34.021 31.823 0.143 0.000 1.004 203 V HN 0.163 nan 8.190 nan 0.000 0.426 204 M N 5.983 125.544 119.600 -0.065 0.000 2.243 204 M HA 0.600 5.080 4.480 -0.000 0.000 0.324 204 M C -0.854 175.299 176.300 -0.246 0.000 1.031 204 M CA -0.329 54.766 55.300 -0.341 0.000 0.949 204 M CB 2.139 34.098 32.600 -1.067 0.000 1.615 204 M HN 0.398 nan 8.290 nan 0.000 0.430 205 I N 3.831 124.337 120.570 -0.107 0.000 2.339 205 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 205 I C -0.044 176.092 176.117 0.032 0.000 0.994 205 I CA -0.592 60.703 61.300 -0.008 0.000 1.191 205 I CB 1.566 39.580 38.000 0.024 0.000 1.343 205 I HN 0.654 nan 8.210 nan 0.000 0.458 206 Q N 4.768 124.627 119.800 0.098 0.000 2.309 206 Q HA 0.770 5.110 4.340 -0.000 0.000 0.264 206 Q C -0.865 175.154 176.000 0.031 0.000 1.008 206 Q CA -0.823 55.046 55.803 0.111 0.000 0.853 206 Q CB 2.606 31.489 28.738 0.241 0.000 1.314 206 Q HN 0.473 nan 8.270 nan 0.000 0.448 207 S N 0.503 116.190 115.700 -0.021 0.000 2.537 207 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 207 S C -0.587 173.951 174.600 -0.103 0.000 1.142 207 S CA -0.664 57.520 58.200 -0.027 0.000 0.870 207 S CB 0.671 63.901 63.200 0.050 0.000 1.112 207 S HN 0.653 nan 8.310 nan 0.000 0.466 208 F N 1.834 121.798 119.950 0.024 0.000 2.293 208 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 208 F C 1.899 177.719 175.800 0.035 0.000 1.086 208 F CA 0.771 58.790 58.000 0.033 0.000 1.375 208 F CB 0.009 39.020 39.000 0.018 0.000 1.045 208 F HN 0.461 nan 8.300 nan 0.000 0.516 209 S N 0.393 116.207 115.700 0.190 0.000 2.448 209 S HA 0.060 4.530 4.470 -0.000 0.000 0.279 209 S C 0.658 175.293 174.600 0.058 0.000 1.195 209 S CA -0.624 57.639 58.200 0.104 0.000 1.051 209 S CB 0.429 63.673 63.200 0.073 0.000 0.948 209 S HN 0.229 nan 8.310 nan 0.000 0.493 210 D N 3.669 124.091 120.400 0.037 0.000 2.144 210 D HA -0.070 4.569 4.640 -0.000 0.000 0.200 210 D C 1.602 177.810 176.300 -0.153 0.000 0.978 210 D CA 1.001 54.989 54.000 -0.020 0.000 0.833 210 D CB 0.113 40.913 40.800 0.001 0.000 0.961 210 D HN 0.537 nan 8.370 nan 0.000 0.470 211 E N 0.047 120.191 120.200 -0.093 0.000 2.106 211 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 211 E C 1.954 178.502 176.600 -0.087 0.000 0.984 211 E CA 0.462 56.801 56.400 -0.102 0.000 0.806 211 E CB -0.379 29.287 29.700 -0.057 0.000 0.750 211 E HN 0.028 nan 8.360 nan 0.000 0.458 212 S N -0.469 115.205 115.700 -0.045 0.000 2.359 212 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 212 S C 1.808 176.387 174.600 -0.036 0.000 1.035 212 S CA 1.094 59.281 58.200 -0.021 0.000 1.018 212 S CB -0.184 63.026 63.200 0.016 0.000 0.876 212 S HN 0.207 nan 8.310 nan 0.000 0.448 213 L N 0.577 121.765 121.223 -0.058 0.000 2.109 213 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 213 L C 2.627 179.407 176.870 -0.151 0.000 1.086 213 L CA 1.076 55.888 54.840 -0.046 0.000 0.760 213 L CB -0.442 41.651 42.059 0.057 0.000 0.910 213 L HN 0.221 nan 8.230 nan 0.000 0.437 214 K N 0.509 120.688 120.400 -0.367 0.000 2.032 214 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 214 K C 2.153 178.686 176.600 -0.111 0.000 1.048 214 K CA 1.555 57.638 56.287 -0.340 0.000 0.927 214 K CB -0.155 32.103 32.500 -0.402 0.000 0.712 214 K HN 0.153 nan 8.250 nan 0.000 0.441 215 K N 1.233 121.578 120.400 -0.090 0.000 2.044 215 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 215 K C 1.999 178.588 176.600 -0.018 0.000 1.049 215 K CA 1.674 57.934 56.287 -0.045 0.000 0.927 215 K CB -0.151 32.327 32.500 -0.038 0.000 0.713 215 K HN 0.063 nan 8.250 nan 0.000 0.443 216 I N -0.150 120.421 120.570 0.001 0.000 2.315 216 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 216 I C 2.324 178.470 176.117 0.047 0.000 1.117 216 I CA 1.240 62.554 61.300 0.023 0.000 1.404 216 I CB -0.290 37.734 38.000 0.040 0.000 1.071 216 I HN 0.297 nan 8.210 nan 0.000 0.419 217 H N 1.007 120.054 119.070 -0.039 0.000 2.457 217 H HA -0.020 4.536 4.556 -0.000 0.000 0.294 217 H C 2.296 177.593 175.328 -0.050 0.000 1.064 217 H CA 1.455 57.487 56.048 -0.027 0.000 1.330 217 H CB 0.151 29.919 29.762 0.010 0.000 1.395 217 H HN 0.132 nan 8.280 nan 0.000 0.541 218 R N -0.308 120.172 120.500 -0.033 0.000 2.062 218 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 218 R C 2.336 178.574 176.300 -0.104 0.000 1.128 218 R CA 1.469 57.520 56.100 -0.082 0.000 0.960 218 R CB -0.051 30.221 30.300 -0.045 0.000 0.855 218 R HN 0.509 nan 8.270 nan 0.000 0.432 219 Q N -0.081 119.674 119.800 -0.076 0.000 2.046 219 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 219 Q C 0.417 176.355 176.000 -0.102 0.000 0.975 219 Q CA 0.771 56.530 55.803 -0.073 0.000 0.836 219 Q CB 0.057 28.768 28.738 -0.045 0.000 0.896 219 Q HN 0.088 nan 8.270 nan 0.000 0.428 220 N N -0.063 118.566 118.700 -0.119 0.000 2.581 220 N HA 0.049 4.789 4.740 -0.000 0.000 0.279 220 N C -0.325 175.051 175.510 -0.222 0.000 1.124 220 N CA -0.074 52.883 53.050 -0.155 0.000 0.833 220 N CB 1.084 39.535 38.487 -0.061 0.000 1.338 220 N HN 0.115 nan 8.380 nan 0.000 0.533 221 K N 1.431 121.572 120.400 -0.433 0.000 2.504 221 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 221 K C 0.245 176.698 176.600 -0.245 0.000 1.036 221 K CA 1.030 56.989 56.287 -0.547 0.000 0.984 221 K CB -0.012 32.116 32.500 -0.621 0.000 0.788 221 K HN 0.538 nan 8.250 nan 0.000 0.488 222 H N 0.200 119.254 119.070 -0.028 0.000 2.562 222 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 222 H C -0.171 175.184 175.328 0.045 0.000 0.959 222 H CA -0.526 55.531 56.048 0.016 0.000 1.204 222 H CB 0.678 30.443 29.762 0.006 0.000 1.430 222 H HN -0.100 nan 8.280 nan 0.000 0.545 223 V N 4.058 124.055 119.914 0.137 0.000 2.479 223 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 223 V C -2.030 174.134 176.094 0.117 0.000 1.031 223 V CA -1.668 60.699 62.300 0.112 0.000 1.038 223 V CB 0.558 32.429 31.823 0.079 0.000 0.981 223 V HN 0.096 nan 8.190 nan 0.000 0.478 224 P HA 0.256 nan 4.420 nan 0.000 0.267 224 P C -0.736 176.581 177.300 0.028 0.000 1.205 224 P CA 0.134 63.267 63.100 0.055 0.000 0.765 224 P CB 0.402 32.122 31.700 0.033 0.000 0.828 225 L N 3.174 124.417 121.223 0.035 0.000 2.346 225 L HA 0.529 4.869 4.340 -0.000 0.000 0.276 225 L C -0.447 176.447 176.870 0.040 0.000 1.006 225 L CA -1.135 53.733 54.840 0.046 0.000 0.817 225 L CB 2.200 44.318 42.059 0.098 0.000 1.272 225 L HN 0.029 nan 8.230 nan 0.000 0.421 226 V N 2.313 122.262 119.914 0.060 0.000 2.350 226 V HA 0.239 4.359 4.120 -0.000 0.000 0.285 226 V C 0.044 176.186 176.094 0.080 0.000 1.014 226 V CA -0.839 61.520 62.300 0.099 0.000 0.831 226 V CB 1.378 33.330 31.823 0.216 0.000 1.000 226 V HN 0.596 nan 8.190 nan 0.000 0.433 227 K N 5.725 126.164 120.400 0.065 0.000 2.378 227 K HA 0.314 4.634 4.320 -0.000 0.000 0.288 227 K C -0.655 175.927 176.600 -0.029 0.000 1.057 227 K CA 0.236 56.543 56.287 0.034 0.000 0.971 227 K CB 0.048 32.570 32.500 0.037 0.000 0.975 227 K HN 0.631 nan 8.250 nan 0.000 0.475 228 L N 4.990 126.109 121.223 -0.173 0.000 2.305 228 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 228 L C -0.520 176.279 176.870 -0.119 0.000 1.085 228 L CA -1.077 53.526 54.840 -0.396 0.000 0.813 228 L CB 1.355 42.655 42.059 -1.266 0.000 1.157 228 L HN 0.360 nan 8.230 nan 0.000 0.436 229 V N 1.841 121.853 119.914 0.163 0.000 2.459 229 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 229 V C -0.020 176.408 176.094 0.556 0.000 1.029 229 V CA -0.846 61.678 62.300 0.374 0.000 0.874 229 V CB 1.764 33.752 31.823 0.273 0.000 0.985 229 V HN 0.616 nan 8.190 nan 0.000 0.438 230 D N 2.475 123.194 120.400 0.533 0.000 2.357 230 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 230 D C 0.250 176.675 176.300 0.208 0.000 1.153 230 D CA -0.375 53.871 54.000 0.409 0.000 0.918 230 D CB 1.043 41.950 40.800 0.180 0.000 1.181 230 D HN 0.587 nan 8.370 nan 0.000 0.435 231 K N 0.369 120.854 120.400 0.142 0.000 2.430 231 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 231 K C 0.836 177.435 176.600 -0.003 0.000 1.063 231 K CA 0.981 57.282 56.287 0.022 0.000 1.071 231 K CB -0.319 32.187 32.500 0.011 0.000 0.899 231 K HN 0.522 nan 8.250 nan 0.000 0.473 232 G N 3.240 112.015 108.800 -0.042 0.000 2.217 232 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 232 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 232 G C 0.864 175.721 174.900 -0.071 0.000 0.990 232 G CA 0.347 45.413 45.100 -0.056 0.000 0.627 232 G HN 0.689 nan 8.290 nan 0.000 0.522 233 E N -0.378 119.795 120.200 -0.046 0.000 2.299 233 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 233 E C 2.466 178.844 176.600 -0.370 0.000 0.998 233 E CA 0.888 57.252 56.400 -0.059 0.000 0.851 233 E CB -0.031 29.750 29.700 0.135 0.000 0.795 233 E HN 0.506 nan 8.360 nan 0.000 0.492 234 L N 1.125 122.133 121.223 -0.358 0.000 2.093 234 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 234 L C 1.837 178.344 176.870 -0.605 0.000 1.085 234 L CA 1.772 56.277 54.840 -0.559 0.000 0.755 234 L CB -0.124 41.782 42.059 -0.255 0.000 0.904 234 L HN 0.031 nan 8.230 nan 0.000 0.435 235 Q N -1.062 118.524 119.800 -0.358 0.000 2.311 235 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 235 Q C 2.127 177.982 176.000 -0.242 0.000 0.954 235 Q CA 1.133 56.788 55.803 -0.247 0.000 0.885 235 Q CB -0.274 28.374 28.738 -0.150 0.000 0.963 235 Q HN 0.594 nan 8.270 nan 0.000 0.471 236 Q N -0.089 119.534 119.800 -0.294 0.000 2.172 236 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 236 Q C -0.088 175.891 176.000 -0.034 0.000 0.964 236 Q CA 0.588 56.311 55.803 -0.133 0.000 0.855 236 Q CB 0.149 28.853 28.738 -0.057 0.000 0.918 236 Q HN 0.460 nan 8.270 nan 0.000 0.444 237 F N 0.519 120.483 119.950 0.022 0.000 2.450 237 F HA 0.412 4.939 4.527 -0.000 0.000 0.332 237 F C 0.073 175.895 175.800 0.036 0.000 1.093 237 F CA -1.588 56.430 58.000 0.029 0.000 1.003 237 F CB 0.652 39.672 39.000 0.035 0.000 1.151 237 F HN -0.088 nan 8.300 nan 0.000 0.474 238 N N -0.119 118.751 118.700 0.284 0.000 2.593 238 N HA 0.269 5.009 4.740 -0.000 0.000 0.304 238 N C 0.050 175.690 175.510 0.218 0.000 1.296 238 N CA -0.209 52.951 53.050 0.184 0.000 0.950 238 N CB 0.452 39.011 38.487 0.121 0.000 1.127 238 N HN 0.656 nan 8.380 nan 0.000 0.587 239 D N -2.186 118.323 120.400 0.182 0.000 2.312 239 D HA -0.168 4.472 4.640 -0.000 0.000 0.211 239 D C 1.508 177.887 176.300 0.132 0.000 0.964 239 D CA 0.693 54.806 54.000 0.189 0.000 0.877 239 D CB -0.269 40.659 40.800 0.214 0.000 0.924 239 D HN 0.612 nan 8.370 nan 0.000 0.515 240 Q N 0.283 120.150 119.800 0.112 0.000 2.083 240 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 240 Q C 2.090 178.133 176.000 0.072 0.000 0.969 240 Q CA 0.902 56.753 55.803 0.080 0.000 0.838 240 Q CB 0.071 28.851 28.738 0.069 0.000 0.900 240 Q HN 0.155 nan 8.270 nan 0.000 0.436 241 R N -0.108 120.448 120.500 0.094 0.000 2.090 241 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 241 R C 2.317 178.633 176.300 0.026 0.000 1.110 241 R CA 0.831 56.952 56.100 0.035 0.000 0.973 241 R CB -0.076 30.240 30.300 0.026 0.000 0.869 241 R HN 0.263 nan 8.270 nan 0.000 0.440 242 L N 0.143 121.448 121.223 0.137 0.000 2.141 242 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 242 L C 2.275 179.239 176.870 0.157 0.000 1.094 242 L CA 1.068 56.033 54.840 0.209 0.000 0.763 242 L CB -0.264 41.963 42.059 0.280 0.000 0.908 242 L HN 0.045 nan 8.230 nan 0.000 0.437 243 K N 0.060 120.496 120.400 0.061 0.000 2.217 243 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 243 K C 1.955 178.522 176.600 -0.056 0.000 1.051 243 K CA 0.951 57.223 56.287 -0.025 0.000 0.952 243 K CB 0.184 32.680 32.500 -0.007 0.000 0.736 243 K HN 0.212 nan 8.250 nan 0.000 0.453 244 E N 0.656 120.842 120.200 -0.023 0.000 2.152 244 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 244 E C 1.828 178.367 176.600 -0.102 0.000 0.983 244 E CA 0.621 57.012 56.400 -0.015 0.000 0.818 244 E CB 0.023 29.738 29.700 0.025 0.000 0.758 244 E HN 0.204 nan 8.360 nan 0.000 0.467 245 I N -0.003 120.453 120.570 -0.189 0.000 2.353 245 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 245 I C 2.234 177.955 176.117 -0.661 0.000 1.119 245 I CA 0.632 61.632 61.300 -0.500 0.000 1.417 245 I CB 0.007 37.914 38.000 -0.156 0.000 1.078 245 I HN -0.019 nan 8.210 nan 0.000 0.421 246 R N 1.227 121.506 120.500 -0.368 0.000 2.193 246 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 246 R C 2.327 178.379 176.300 -0.413 0.000 1.110 246 R CA 1.596 57.390 56.100 -0.511 0.000 0.988 246 R CB -0.671 29.309 30.300 -0.533 0.000 0.871 246 R HN 0.480 nan 8.270 nan 0.000 0.458 247 S N -0.997 114.511 115.700 -0.321 0.000 2.481 247 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 247 S C 1.511 176.004 174.600 -0.178 0.000 0.996 247 S CA 0.910 59.017 58.200 -0.156 0.000 0.942 247 S CB -0.395 62.797 63.200 -0.013 0.000 0.768 247 S HN 0.606 nan 8.310 nan 0.000 0.520 248 Y N -0.238 119.850 120.300 -0.355 0.000 2.572 248 Y HA 0.751 5.301 4.550 -0.000 0.000 0.274 248 Y C 0.639 176.235 175.900 -0.507 0.000 1.135 248 Y CA -0.692 56.936 58.100 -0.787 0.000 1.230 248 Y CB -0.125 37.966 38.460 -0.615 0.000 1.293 248 Y HN 0.325 nan 8.280 nan 0.000 0.501 249 A N 1.534 124.031 122.820 -0.538 0.000 2.276 249 A HA 0.513 4.833 4.320 -0.000 0.000 0.316 249 A C 0.475 177.923 177.584 -0.227 0.000 1.229 249 A CA -0.551 51.338 52.037 -0.247 0.000 0.851 249 A CB 0.564 19.459 19.000 -0.175 0.000 1.165 249 A HN 0.549 nan 8.150 nan 0.000 0.513 250 I N 2.545 123.027 120.570 -0.147 0.000 2.584 250 I HA 0.139 4.309 4.170 -0.000 0.000 0.255 250 I C 1.320 177.422 176.117 -0.025 0.000 1.145 250 I CA 1.124 62.316 61.300 -0.181 0.000 1.462 250 I CB 0.116 38.027 38.000 -0.149 0.000 1.102 250 I HN 0.620 nan 8.210 nan 0.000 0.433 251 G N 0.710 109.542 108.800 0.054 0.000 2.367 251 G HA2 0.529 4.489 3.960 -0.000 0.000 0.314 251 G HA3 0.529 4.489 3.960 -0.000 0.000 0.314 251 G C -1.586 173.403 174.900 0.149 0.000 1.130 251 G CA -0.349 44.800 45.100 0.081 0.000 0.864 251 G HN 0.070 nan 8.290 nan 0.000 0.486 252 L N 1.594 122.838 121.223 0.035 0.000 2.362 252 L HA 0.748 5.088 4.340 -0.000 0.000 0.275 252 L C 0.405 177.279 176.870 0.006 0.000 0.998 252 L CA -0.423 54.342 54.840 -0.124 0.000 0.820 252 L CB 2.283 43.993 42.059 -0.581 0.000 1.270 252 L HN 0.578 nan 8.230 nan 0.000 0.415 253 G N 4.956 113.807 108.800 0.086 0.000 3.678 253 G HA2 0.538 4.498 3.960 -0.000 0.000 0.344 253 G HA3 0.538 4.498 3.960 -0.000 0.000 0.344 253 G C -2.933 172.116 174.900 0.248 0.000 1.450 253 G CA -0.970 44.269 45.100 0.231 0.000 1.078 253 G HN 0.359 nan 8.290 nan 0.000 0.474 254 P HA 0.196 nan 4.420 nan 0.000 0.278 254 P C -0.373 176.800 177.300 -0.212 0.000 1.258 254 P CA -0.643 62.495 63.100 0.063 0.000 0.811 254 P CB 1.476 33.170 31.700 -0.010 0.000 1.063 255 D N 0.441 120.579 120.400 -0.437 0.000 2.458 255 D HA -0.085 4.555 4.640 -0.000 0.000 0.243 255 D C 0.980 177.108 176.300 -0.287 0.000 1.146 255 D CA 0.177 53.763 54.000 -0.691 0.000 0.877 255 D CB 0.416 40.967 40.800 -0.416 0.000 1.176 255 D HN 0.441 nan 8.370 nan 0.000 0.461 256 Y N 1.356 121.460 120.300 -0.326 0.000 2.421 256 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 256 Y C 2.094 177.950 175.900 -0.074 0.000 1.136 256 Y CA 1.357 59.371 58.100 -0.142 0.000 1.255 256 Y CB -0.575 37.816 38.460 -0.114 0.000 0.991 256 Y HN 0.323 nan 8.280 nan 0.000 0.552 257 T N -3.317 110.825 114.554 -0.687 0.000 3.072 257 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 257 T C 0.975 175.533 174.700 -0.237 0.000 1.127 257 T CA 1.028 62.807 62.100 -0.535 0.000 1.107 257 T CB -0.359 68.188 68.868 -0.535 0.000 0.910 257 T HN 0.393 nan 8.240 nan 0.000 0.513 258 D N 0.727 121.021 120.400 -0.177 0.000 2.348 258 D HA 0.216 4.856 4.640 -0.000 0.000 0.211 258 D C 0.438 176.700 176.300 -0.063 0.000 0.998 258 D CA 0.114 54.045 54.000 -0.115 0.000 0.873 258 D CB 0.162 40.890 40.800 -0.120 0.000 0.925 258 D HN 0.431 nan 8.370 nan 0.000 0.524 259 L N 1.669 122.890 121.223 -0.004 0.000 2.290 259 L HA 0.195 4.535 4.340 -0.000 0.000 0.284 259 L C 1.014 177.935 176.870 0.085 0.000 1.078 259 L CA -0.213 54.670 54.840 0.071 0.000 0.815 259 L CB 1.229 43.405 42.059 0.196 0.000 1.162 259 L HN -0.049 nan 8.230 nan 0.000 0.435 260 T N -1.741 112.749 114.554 -0.107 0.000 2.922 260 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 260 T C 0.819 175.003 174.700 -0.860 0.000 1.005 260 T CA -0.742 61.147 62.100 -0.352 0.000 0.982 260 T CB 1.818 70.562 68.868 -0.206 0.000 1.158 260 T HN 0.559 nan 8.240 nan 0.000 0.566 261 E N 0.412 119.983 120.200 -1.048 0.000 2.007 261 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 261 E C 2.265 178.722 176.600 -0.238 0.000 0.999 261 E CA 1.799 57.759 56.400 -0.733 0.000 0.811 261 E CB -0.151 29.318 29.700 -0.385 0.000 0.762 261 E HN 0.845 nan 8.360 nan 0.000 0.450 262 Q N 0.739 120.418 119.800 -0.200 0.000 2.291 262 Q HA -0.155 4.184 4.340 -0.000 0.000 0.205 262 Q C 1.515 177.520 176.000 0.008 0.000 0.970 262 Q CA 1.598 57.347 55.803 -0.090 0.000 0.876 262 Q CB -0.378 28.297 28.738 -0.105 0.000 0.935 262 Q HN 0.173 nan 8.270 nan 0.000 0.455 263 N N 0.660 119.344 118.700 -0.027 0.000 2.333 263 N HA -0.080 4.660 4.740 -0.000 0.000 0.178 263 N C 1.335 176.894 175.510 0.081 0.000 1.018 263 N CA 1.659 54.735 53.050 0.043 0.000 0.882 263 N CB -0.798 37.683 38.487 -0.010 0.000 0.984 263 N HN 0.113 nan 8.380 nan 0.000 0.434 264 T N 0.062 114.642 114.554 0.042 0.000 2.746 264 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 264 T C 1.313 176.025 174.700 0.020 0.000 1.039 264 T CA 1.638 63.766 62.100 0.046 0.000 1.142 264 T CB -0.524 68.412 68.868 0.112 0.000 0.866 264 T HN 0.351 nan 8.240 nan 0.000 0.444 265 H N -0.138 118.953 119.070 0.034 0.000 2.352 265 H HA -0.080 4.475 4.556 -0.000 0.000 0.299 265 H C 2.241 177.646 175.328 0.130 0.000 1.097 265 H CA 1.824 57.955 56.048 0.138 0.000 1.311 265 H CB -0.361 29.551 29.762 0.250 0.000 1.377 265 H HN 0.430 nan 8.280 nan 0.000 0.504 266 H N 0.066 119.225 119.070 0.149 0.000 2.389 266 H HA -0.028 4.528 4.556 0.000 0.000 0.299 266 H C 1.993 177.368 175.328 0.079 0.000 1.081 266 H CA 1.266 57.377 56.048 0.106 0.000 1.345 266 H CB -0.263 29.542 29.762 0.071 0.000 1.393 266 H HN 0.253 nan 8.280 nan 0.000 0.520 267 L N -0.215 120.999 121.223 -0.015 0.000 2.109 267 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 267 L C 2.356 179.220 176.870 -0.010 0.000 1.086 267 L CA 0.969 55.802 54.840 -0.012 0.000 0.760 267 L CB -0.270 41.745 42.059 -0.073 0.000 0.910 267 L HN 0.156 nan 8.230 nan 0.000 0.437 268 K N -0.090 120.162 120.400 -0.246 0.000 2.155 268 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 268 K C 1.533 177.935 176.600 -0.329 0.000 1.052 268 K CA 1.024 56.969 56.287 -0.571 0.000 0.948 268 K CB -0.338 31.209 32.500 -1.588 0.000 0.728 268 K HN 0.270 nan 8.250 nan 0.000 0.448 269 D N 0.816 121.174 120.400 -0.070 0.000 2.269 269 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 269 D C 1.780 178.090 176.300 0.017 0.000 0.963 269 D CA 0.566 54.634 54.000 0.113 0.000 0.864 269 D CB 0.070 40.987 40.800 0.196 0.000 0.936 269 D HN 0.130 nan 8.370 nan 0.000 0.505 270 L N -0.878 120.304 121.223 -0.069 0.000 2.492 270 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 270 L C 1.520 178.267 176.870 -0.204 0.000 1.132 270 L CA 0.602 55.378 54.840 -0.108 0.000 0.850 270 L CB 0.201 42.217 42.059 -0.072 0.000 0.966 270 L HN 0.150 nan 8.230 nan 0.000 0.454 271 G N -1.184 107.524 108.800 -0.153 0.000 2.175 271 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.182 271 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.182 271 G C 0.046 174.752 174.900 -0.322 0.000 1.003 271 G CA -0.754 44.252 45.100 -0.156 0.000 0.666 271 G HN 0.048 nan 8.290 nan 0.000 0.506 272 F N 0.927 120.764 119.950 -0.188 0.000 2.459 272 F HA 0.576 5.103 4.527 -0.000 0.000 0.346 272 F C 1.378 177.058 175.800 -0.201 0.000 1.128 272 F CA -0.369 57.507 58.000 -0.207 0.000 1.268 272 F CB 0.647 39.540 39.000 -0.179 0.000 1.161 272 F HN -0.036 nan 8.300 nan 0.000 0.583 273 I N 3.124 123.701 120.570 0.012 0.000 2.395 273 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 273 I C -0.700 175.323 176.117 -0.157 0.000 1.023 273 I CA -0.471 60.772 61.300 -0.096 0.000 1.350 273 I CB 0.861 38.758 38.000 -0.172 0.000 1.409 273 I HN 0.120 nan 8.210 nan 0.000 0.507 274 V N 6.400 126.221 119.914 -0.155 0.000 2.334 274 V HA 0.263 4.383 4.120 -0.000 0.000 0.281 274 V C -0.450 175.680 176.094 0.060 0.000 1.016 274 V CA -0.529 61.730 62.300 -0.069 0.000 0.832 274 V CB 0.703 32.513 31.823 -0.022 0.000 0.999 274 V HN 0.655 nan 8.190 nan 0.000 0.439 275 H N 5.701 124.841 119.070 0.117 0.000 2.530 275 H HA 0.301 4.857 4.556 -0.000 0.000 0.246 275 H C -2.518 172.959 175.328 0.248 0.000 1.346 275 H CA -2.018 54.095 56.048 0.108 0.000 1.424 275 H CB 1.543 31.311 29.762 0.009 0.000 1.445 275 H HN 0.479 nan 8.280 nan 0.000 0.511 276 P HA -0.056 nan 4.420 nan 0.000 0.271 276 P C -0.768 176.721 177.300 0.314 0.000 1.218 276 P CA 0.132 63.376 63.100 0.240 0.000 0.780 276 P CB 1.055 32.845 31.700 0.150 0.000 0.901 277 Y N -1.387 119.004 120.300 0.151 0.000 2.675 277 Y HA 0.588 5.138 4.550 -0.000 0.000 0.328 277 Y C 0.094 176.019 175.900 0.041 0.000 1.092 277 Y CA -1.298 56.810 58.100 0.014 0.000 1.190 277 Y CB -0.364 37.914 38.460 -0.305 0.000 1.350 277 Y HN 0.122 nan 8.280 nan 0.000 0.525 278 T N 2.382 116.993 114.554 0.095 0.000 2.793 278 T HA 0.312 4.662 4.350 -0.000 0.000 0.289 278 T C -0.444 174.024 174.700 -0.387 0.000 0.956 278 T CA -0.258 61.737 62.100 -0.176 0.000 1.177 278 T CB -0.291 68.328 68.868 -0.416 0.000 0.897 278 T HN 0.500 nan 8.240 nan 0.000 0.533 279 V N 5.287 124.910 119.914 -0.485 0.000 2.294 279 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 279 V C 0.603 176.493 176.094 -0.340 0.000 1.027 279 V CA -0.745 61.135 62.300 -0.701 0.000 0.823 279 V CB 0.817 32.251 31.823 -0.648 0.000 1.030 279 V HN 0.798 nan 8.190 nan 0.000 0.457 280 N N 2.412 120.984 118.700 -0.213 0.000 2.184 280 N HA 0.129 4.869 4.740 -0.000 0.000 0.206 280 N C 0.074 175.598 175.510 0.023 0.000 1.151 280 N CA -0.043 53.033 53.050 0.044 0.000 0.878 280 N CB 1.070 39.685 38.487 0.214 0.000 1.014 280 N HN 0.588 nan 8.380 nan 0.000 0.512 281 E N 0.501 120.668 120.200 -0.055 0.000 2.176 281 E HA 0.252 4.602 4.350 -0.000 0.000 0.267 281 E C 0.526 177.108 176.600 -0.030 0.000 0.893 281 E CA -0.384 55.995 56.400 -0.034 0.000 0.761 281 E CB 2.221 31.919 29.700 -0.003 0.000 1.133 281 E HN -0.078 nan 8.360 nan 0.000 0.409 282 K N 1.276 121.664 120.400 -0.020 0.000 2.160 282 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 282 K C 1.611 178.201 176.600 -0.017 0.000 1.047 282 K CA 1.479 57.760 56.287 -0.009 0.000 0.930 282 K CB 0.075 32.565 32.500 -0.017 0.000 0.720 282 K HN 0.469 nan 8.250 nan 0.000 0.450 283 A N 1.678 124.489 122.820 -0.015 0.000 1.929 283 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 283 A C 1.694 179.265 177.584 -0.021 0.000 1.176 283 A CA 1.443 53.471 52.037 -0.015 0.000 0.628 283 A CB -0.172 18.827 19.000 -0.002 0.000 0.816 283 A HN 0.202 nan 8.150 nan 0.000 0.444 284 D N -0.158 120.239 120.400 -0.005 0.000 2.097 284 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 284 D C 2.069 178.336 176.300 -0.055 0.000 0.984 284 D CA 1.461 55.464 54.000 0.004 0.000 0.826 284 D CB -0.328 40.516 40.800 0.073 0.000 0.973 284 D HN 0.456 nan 8.370 nan 0.000 0.460 285 M N 0.363 119.934 119.600 -0.049 0.000 2.113 285 M HA -0.227 4.253 4.480 -0.000 0.000 0.255 285 M C 2.407 178.694 176.300 -0.022 0.000 1.073 285 M CA 1.363 56.676 55.300 0.022 0.000 1.091 285 M CB -0.414 32.272 32.600 0.143 0.000 1.309 285 M HN 0.017 nan 8.290 nan 0.000 0.407 286 L N -0.061 121.122 121.223 -0.067 0.000 2.093 286 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 286 L C 2.558 179.346 176.870 -0.138 0.000 1.085 286 L CA 1.735 56.508 54.840 -0.111 0.000 0.755 286 L CB -0.506 41.505 42.059 -0.080 0.000 0.904 286 L HN 0.168 nan 8.230 nan 0.000 0.435 287 R N -0.935 119.466 120.500 -0.165 0.000 2.075 287 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 287 R C 2.199 178.140 176.300 -0.598 0.000 1.126 287 R CA 1.526 57.447 56.100 -0.299 0.000 0.963 287 R CB -0.198 29.947 30.300 -0.257 0.000 0.858 287 R HN 0.402 nan 8.270 nan 0.000 0.435 288 L N 0.122 121.090 121.223 -0.425 0.000 2.095 288 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 288 L C 1.911 178.727 176.870 -0.091 0.000 1.080 288 L CA 1.290 55.921 54.840 -0.348 0.000 0.759 288 L CB -0.486 41.515 42.059 -0.096 0.000 0.914 288 L HN 0.302 nan 8.230 nan 0.000 0.439 289 N N 0.144 118.778 118.700 -0.110 0.000 2.137 289 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 289 N C 1.626 177.189 175.510 0.089 0.000 1.017 289 N CA 1.167 54.130 53.050 -0.145 0.000 0.859 289 N CB -0.028 38.098 38.487 -0.600 0.000 1.002 289 N HN 0.316 nan 8.380 nan 0.000 0.428 290 K N -0.215 120.209 120.400 0.039 0.000 2.288 290 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 290 K C 1.163 177.979 176.600 0.361 0.000 1.048 290 K CA 0.584 56.971 56.287 0.167 0.000 0.956 290 K CB 0.073 32.629 32.500 0.093 0.000 0.746 290 K HN 0.241 nan 8.250 nan 0.000 0.461 291 Y N 0.093 120.519 120.300 0.209 0.000 2.293 291 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 291 Y C 1.678 177.749 175.900 0.285 0.000 1.137 291 Y CA 0.931 59.188 58.100 0.262 0.000 1.202 291 Y CB -0.260 38.315 38.460 0.190 0.000 0.990 291 Y HN 0.247 nan 8.280 nan 0.000 0.537 292 G N -0.016 109.038 108.800 0.425 0.000 2.181 292 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.152 292 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.152 292 G C -0.021 175.010 174.900 0.219 0.000 1.026 292 G CA -0.084 45.233 45.100 0.361 0.000 0.699 292 G HN 0.409 nan 8.290 nan 0.000 0.497 293 V N -2.584 117.510 119.914 0.301 0.000 3.133 293 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 293 V C 0.776 177.121 176.094 0.418 0.000 1.084 293 V CA 0.408 62.872 62.300 0.273 0.000 1.089 293 V CB 1.500 33.470 31.823 0.245 0.000 1.073 293 V HN 0.112 nan 8.190 nan 0.000 0.477 294 D N 1.516 122.144 120.400 0.380 0.000 2.398 294 D HA 0.421 5.061 4.640 -0.000 0.000 0.210 294 D C 0.624 177.250 176.300 0.542 0.000 1.094 294 D CA 1.192 55.444 54.000 0.420 0.000 0.839 294 D CB 1.066 42.034 40.800 0.280 0.000 0.963 294 D HN 1.116 nan 8.370 nan 0.000 0.506 295 G N 0.352 109.457 108.800 0.509 0.000 2.352 295 G HA2 0.308 4.268 3.960 -0.000 0.000 0.302 295 G HA3 0.308 4.268 3.960 -0.000 0.000 0.302 295 G C -1.599 173.267 174.900 -0.056 0.000 1.370 295 G CA -0.323 44.912 45.100 0.225 0.000 0.918 295 G HN 0.208 nan 8.290 nan 0.000 0.610 296 V N -2.487 117.164 119.914 -0.437 0.000 3.012 296 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 296 V C -0.597 175.205 176.094 -0.487 0.000 1.166 296 V CA -1.458 60.579 62.300 -0.438 0.000 0.974 296 V CB 1.536 33.002 31.823 -0.595 0.000 1.040 296 V HN 0.963 nan 8.190 nan 0.000 0.428 297 F N 2.073 121.851 119.950 -0.288 0.000 2.484 297 F HA 0.672 5.199 4.527 0.000 0.000 0.360 297 F C 0.953 176.586 175.800 -0.279 0.000 1.101 297 F CA 0.943 58.805 58.000 -0.229 0.000 1.251 297 F CB 1.427 40.385 39.000 -0.070 0.000 1.132 297 F HN 0.884 nan 8.300 nan 0.000 0.570 298 T N 2.337 116.851 114.554 -0.067 0.000 3.012 298 T HA 0.211 4.561 4.350 -0.000 0.000 0.330 298 T C 0.269 174.861 174.700 -0.179 0.000 1.321 298 T CA -0.870 61.130 62.100 -0.166 0.000 1.067 298 T CB 0.884 69.648 68.868 -0.173 0.000 1.235 298 T HN 0.525 nan 8.240 nan 0.000 0.479 299 N N 1.775 120.267 118.700 -0.346 0.000 2.467 299 N HA 0.128 4.868 4.740 -0.000 0.000 0.184 299 N C -0.595 174.283 175.510 -1.053 0.000 1.106 299 N CA 0.610 53.260 53.050 -0.667 0.000 0.892 299 N CB 0.034 38.014 38.487 -0.845 0.000 0.969 299 N HN 0.505 nan 8.380 nan 0.000 0.454 300 F N -0.335 119.483 119.950 -0.219 0.000 2.532 300 F HA 0.464 4.991 4.527 -0.000 0.000 0.365 300 F C 0.937 176.708 175.800 -0.048 0.000 1.112 300 F CA -0.977 56.902 58.000 -0.203 0.000 1.082 300 F CB 1.053 39.953 39.000 -0.166 0.000 1.319 300 F HN -0.174 nan 8.300 nan 0.000 0.457 301 A N 1.468 124.346 122.820 0.097 0.000 1.872 301 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 301 A C 2.037 179.718 177.584 0.163 0.000 1.187 301 A CA 1.730 53.837 52.037 0.116 0.000 0.614 301 A CB -0.477 18.565 19.000 0.070 0.000 0.826 301 A HN 0.674 nan 8.150 nan 0.000 0.442 302 D N 0.464 120.976 120.400 0.186 0.000 2.158 302 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 302 D C 1.610 177.990 176.300 0.133 0.000 0.995 302 D CA 1.764 55.856 54.000 0.153 0.000 0.846 302 D CB -0.537 40.364 40.800 0.169 0.000 0.941 302 D HN 0.477 nan 8.370 nan 0.000 0.456 303 K N -1.006 119.499 120.400 0.175 0.000 2.057 303 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 303 K C 2.158 178.832 176.600 0.122 0.000 1.049 303 K CA 1.187 57.550 56.287 0.127 0.000 0.931 303 K CB -0.375 32.203 32.500 0.130 0.000 0.714 303 K HN 0.206 nan 8.250 nan 0.000 0.440 304 Y N 2.005 122.315 120.300 0.016 0.000 2.337 304 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 304 Y C 1.768 177.656 175.900 -0.019 0.000 1.123 304 Y CA 1.280 59.365 58.100 -0.024 0.000 1.201 304 Y CB 0.164 38.603 38.460 -0.034 0.000 1.011 304 Y HN -0.099 nan 8.280 nan 0.000 0.545 305 K N 0.045 120.426 120.400 -0.031 0.000 2.097 305 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 305 K C 1.908 178.444 176.600 -0.107 0.000 1.050 305 K CA 1.670 57.901 56.287 -0.092 0.000 0.938 305 K CB -0.117 32.383 32.500 0.001 0.000 0.718 305 K HN 0.367 nan 8.250 nan 0.000 0.442 306 E N 0.374 120.539 120.200 -0.059 0.000 2.160 306 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 306 E C 1.843 178.387 176.600 -0.093 0.000 0.991 306 E CA 1.105 57.472 56.400 -0.054 0.000 0.810 306 E CB 0.072 29.761 29.700 -0.019 0.000 0.742 306 E HN 0.034 nan 8.360 nan 0.000 0.466 307 V N 0.821 120.646 119.914 -0.149 0.000 2.591 307 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 307 V C 2.019 177.949 176.094 -0.273 0.000 1.053 307 V CA 1.162 63.345 62.300 -0.194 0.000 1.068 307 V CB -0.266 31.442 31.823 -0.190 0.000 0.689 307 V HN 0.256 nan 8.190 nan 0.000 0.462 308 I N -0.365 119.990 120.570 -0.358 0.000 2.252 308 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 308 I C 2.513 178.583 176.117 -0.078 0.000 1.102 308 I CA 1.457 62.616 61.300 -0.236 0.000 1.385 308 I CB -0.491 37.398 38.000 -0.186 0.000 1.064 308 I HN 0.201 nan 8.210 nan 0.000 0.414 309 K N 0.870 121.224 120.400 -0.077 0.000 2.089 309 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 309 K C 0.850 177.433 176.600 -0.029 0.000 1.048 309 K CA 1.250 57.514 56.287 -0.037 0.000 0.926 309 K CB -0.305 32.173 32.500 -0.036 0.000 0.714 309 K HN 0.452 nan 8.250 nan 0.000 0.448 310 E N 0.000 120.172 120.200 -0.047 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 310 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440