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 2p76_1_F 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 0.000 175.998 176.000 -0.004 0.000 1.003 44 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 44 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 45 W N 1.109 122.326 121.300 -0.139 0.000 2.353 45 W HA 0.563 5.223 4.660 -0.000 0.000 0.377 45 W C 0.573 176.966 176.519 -0.210 0.000 1.375 45 W CA -0.645 56.602 57.345 -0.162 0.000 1.503 45 W CB 0.391 29.808 29.460 -0.071 0.000 1.345 45 W HN 0.142 nan 8.180 nan 0.000 0.683 46 H N 0.462 119.649 119.070 0.194 0.000 2.467 46 H HA 0.358 4.914 4.556 -0.000 0.000 0.331 46 H C 0.022 175.397 175.328 0.078 0.000 1.120 46 H CA 0.211 56.312 56.048 0.087 0.000 1.270 46 H CB 1.240 31.014 29.762 0.020 0.000 1.466 46 H HN 0.119 nan 8.280 nan 0.000 0.504 47 T N 0.465 115.144 114.554 0.208 0.000 2.908 47 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 47 T C 0.291 175.065 174.700 0.123 0.000 1.034 47 T CA -1.265 60.912 62.100 0.128 0.000 1.010 47 T CB 1.335 70.251 68.868 0.079 0.000 1.068 47 T HN 0.403 nan 8.240 nan 0.000 0.481 48 N N 1.292 120.070 118.700 0.130 0.000 2.167 48 N HA -0.051 4.689 4.740 -0.000 0.000 0.258 48 N C 1.212 176.795 175.510 0.121 0.000 1.241 48 N CA 0.105 53.254 53.050 0.166 0.000 0.829 48 N CB 0.466 39.073 38.487 0.200 0.000 1.072 48 N HN 0.585 nan 8.380 nan 0.000 0.466 49 L N 0.916 122.215 121.223 0.127 0.000 2.376 49 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 49 L C 2.200 179.108 176.870 0.063 0.000 1.133 49 L CA 0.940 55.834 54.840 0.090 0.000 0.816 49 L CB -0.691 41.422 42.059 0.091 0.000 0.933 49 L HN 0.652 nan 8.230 nan 0.000 0.449 50 T N -3.739 110.853 114.554 0.062 0.000 3.113 50 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 50 T C 1.152 175.846 174.700 -0.010 0.000 1.143 50 T CA 0.759 62.845 62.100 -0.023 0.000 1.090 50 T CB -0.259 68.563 68.868 -0.077 0.000 0.922 50 T HN 0.402 nan 8.240 nan 0.000 0.521 51 N N 0.726 119.441 118.700 0.025 0.000 2.901 51 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 51 N C -0.973 174.545 175.510 0.013 0.000 1.044 51 N CA 0.890 53.953 53.050 0.021 0.000 0.847 51 N CB -1.687 36.807 38.487 0.012 0.000 1.127 51 N HN 0.793 nan 8.380 nan 0.000 0.562 52 E N -0.304 119.908 120.200 0.019 0.000 2.266 52 E HA 0.267 4.617 4.350 -0.000 0.000 0.277 52 E C 0.973 177.570 176.600 -0.004 0.000 1.018 52 E CA -0.758 55.653 56.400 0.018 0.000 0.840 52 E CB 1.235 30.956 29.700 0.036 0.000 1.082 52 E HN 0.201 nan 8.360 nan 0.000 0.395 53 R N 2.033 122.502 120.500 -0.052 0.000 2.073 53 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 53 R C -0.350 175.700 176.300 -0.417 0.000 1.120 53 R CA 1.434 57.395 56.100 -0.233 0.000 0.967 53 R CB 0.176 30.319 30.300 -0.262 0.000 0.862 53 R HN 0.428 nan 8.270 nan 0.000 0.436 54 F N -0.220 119.772 119.950 0.070 0.000 2.499 54 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 54 F C -0.096 175.765 175.800 0.100 0.000 1.138 54 F CA -0.776 57.283 58.000 0.099 0.000 0.945 54 F CB 1.861 40.880 39.000 0.031 0.000 1.181 54 F HN -0.228 nan 8.300 nan 0.000 0.435 55 T N 1.898 116.611 114.554 0.267 0.000 2.875 55 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 55 T C -0.196 174.598 174.700 0.156 0.000 0.995 55 T CA -0.211 61.981 62.100 0.153 0.000 1.060 55 T CB 0.600 69.534 68.868 0.110 0.000 0.967 55 T HN 0.548 nan 8.240 nan 0.000 0.476 56 T N 6.083 120.718 114.554 0.135 0.000 2.853 56 T HA 0.425 4.775 4.350 -0.000 0.000 0.317 56 T C 0.105 174.787 174.700 -0.029 0.000 1.059 56 T CA -0.351 61.815 62.100 0.111 0.000 0.954 56 T CB -0.276 68.710 68.868 0.196 0.000 0.994 56 T HN 0.514 nan 8.240 nan 0.000 0.479 57 I N 2.880 123.308 120.570 -0.238 0.000 2.301 57 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 57 I C 0.918 176.936 176.117 -0.166 0.000 1.046 57 I CA -0.769 60.344 61.300 -0.312 0.000 1.282 57 I CB 0.801 38.210 38.000 -0.986 0.000 1.409 57 I HN 0.567 nan 8.210 nan 0.000 0.484 58 A N 6.491 129.290 122.820 -0.035 0.000 2.785 58 A HA 0.007 4.327 4.320 -0.000 0.000 0.294 58 A C 0.566 178.189 177.584 0.064 0.000 1.597 58 A CA -0.156 51.884 52.037 0.004 0.000 1.283 58 A CB -0.847 18.165 19.000 0.020 0.000 1.088 58 A HN 0.800 nan 8.150 nan 0.000 0.568 59 H N 2.906 121.953 119.070 -0.039 0.000 3.282 59 H HA -0.038 4.518 4.556 -0.000 0.000 0.242 59 H C 0.363 175.638 175.328 -0.088 0.000 0.880 59 H CA 0.688 56.743 56.048 0.011 0.000 1.392 59 H CB -0.106 29.653 29.762 -0.005 0.000 1.525 59 H HN 0.852 nan 8.280 nan 0.000 0.515 60 R N 2.134 122.513 120.500 -0.202 0.000 3.770 60 R HA -0.238 4.101 4.340 -0.000 0.000 0.305 60 R C 0.888 176.998 176.300 -0.317 0.000 1.184 60 R CA 0.454 56.259 56.100 -0.493 0.000 0.823 60 R CB -2.001 27.701 30.300 -0.996 0.000 1.285 60 R HN 1.078 nan 8.270 nan 0.000 0.499 61 G N -0.621 108.169 108.800 -0.016 0.000 2.508 61 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 61 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 61 G C -0.003 174.812 174.900 -0.142 0.000 1.287 61 G CA 0.074 45.174 45.100 0.001 0.000 0.916 61 G HN 0.838 nan 8.290 nan 0.000 0.574 62 A N 0.044 122.761 122.820 -0.172 0.000 3.033 62 A HA 0.632 4.952 4.320 -0.000 0.000 0.250 62 A C 1.959 179.306 177.584 -0.396 0.000 1.633 62 A CA 1.675 53.597 52.037 -0.191 0.000 1.290 62 A CB -0.661 18.319 19.000 -0.035 0.000 1.048 62 A HN 2.050 nan 8.150 nan 0.000 0.648 63 S N 0.878 116.309 115.700 -0.447 0.000 2.381 63 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 63 S C 2.009 176.237 174.600 -0.620 0.000 1.052 63 S CA 2.393 60.289 58.200 -0.508 0.000 1.068 63 S CB -0.310 62.635 63.200 -0.424 0.000 0.918 63 S HN 0.861 nan 8.310 nan 0.000 0.448 64 G N -1.855 106.371 108.800 -0.957 0.000 2.534 64 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.217 64 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.217 64 G C 0.812 175.142 174.900 -0.950 0.000 1.128 64 G CA 0.679 45.049 45.100 -1.218 0.000 0.784 64 G HN 0.639 nan 8.290 nan 0.000 0.542 65 Y N -0.335 119.678 120.300 -0.478 0.000 2.444 65 Y HA 0.621 5.171 4.550 -0.000 0.000 0.252 65 Y C 1.175 176.899 175.900 -0.294 0.000 1.091 65 Y CA -0.624 57.269 58.100 -0.345 0.000 1.276 65 Y CB 0.357 38.678 38.460 -0.231 0.000 1.170 65 Y HN 0.250 nan 8.280 nan 0.000 0.517 66 A N 0.618 122.994 122.820 -0.739 0.000 2.527 66 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 66 A C -2.845 173.635 177.584 -1.840 0.000 1.117 66 A CA -2.028 49.149 52.037 -1.434 0.000 0.723 66 A CB 0.907 19.415 19.000 -0.820 0.000 1.313 66 A HN -0.178 nan 8.150 nan 0.000 0.411 67 P HA 0.090 nan 4.420 nan 0.000 0.261 67 P C -0.168 176.858 177.300 -0.457 0.000 1.203 67 P CA 0.341 62.889 63.100 -0.921 0.000 0.767 67 P CB -0.094 31.265 31.700 -0.567 0.000 0.785 68 E N 4.011 124.079 120.200 -0.221 0.000 2.565 68 E HA -0.192 4.158 4.350 -0.000 0.000 0.268 68 E C -0.170 176.238 176.600 -0.320 0.000 1.000 68 E CA -0.084 56.107 56.400 -0.348 0.000 0.964 68 E CB -0.498 29.034 29.700 -0.280 0.000 0.955 68 E HN 0.463 nan 8.360 nan 0.000 0.459 69 H N -0.154 118.691 119.070 -0.376 0.000 2.604 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.321 69 H C -0.445 174.638 175.328 -0.408 0.000 1.132 69 H CA 1.392 57.196 56.048 -0.406 0.000 1.129 69 H CB -2.193 27.533 29.762 -0.061 0.000 1.526 69 H HN 0.783 nan 8.280 nan 0.000 0.415 70 T N -4.130 110.096 114.554 -0.546 0.000 2.883 70 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 70 T C 1.006 175.627 174.700 -0.132 0.000 1.158 70 T CA -0.964 60.971 62.100 -0.276 0.000 1.007 70 T CB 1.228 69.960 68.868 -0.227 0.000 1.186 70 T HN -0.139 nan 8.240 nan 0.000 0.499 71 F N 1.054 121.023 119.950 0.031 0.000 2.154 71 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 71 F C 2.585 178.447 175.800 0.103 0.000 1.087 71 F CA 1.276 59.398 58.000 0.204 0.000 1.274 71 F CB -1.377 37.726 39.000 0.172 0.000 1.009 71 F HN 0.605 nan 8.300 nan 0.000 0.485 72 Q N 0.090 119.986 119.800 0.160 0.000 2.002 72 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 72 Q C 2.558 178.518 176.000 -0.066 0.000 0.988 72 Q CA 2.247 58.072 55.803 0.037 0.000 0.843 72 Q CB -0.979 27.696 28.738 -0.104 0.000 0.908 72 Q HN 0.346 nan 8.270 nan 0.000 0.420 73 A N -0.499 122.159 122.820 -0.269 0.000 1.940 73 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 73 A C 1.761 179.251 177.584 -0.157 0.000 1.176 73 A CA 1.552 53.388 52.037 -0.334 0.000 0.631 73 A CB -0.805 17.869 19.000 -0.544 0.000 0.814 73 A HN 0.424 nan 8.150 nan 0.000 0.446 74 Y N 0.418 120.721 120.300 0.004 0.000 2.220 74 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 74 Y C 2.245 178.105 175.900 -0.067 0.000 1.129 74 Y CA 0.669 58.718 58.100 -0.084 0.000 1.161 74 Y CB -0.757 37.651 38.460 -0.086 0.000 0.997 74 Y HN 0.292 nan 8.280 nan 0.000 0.522 75 D N 0.219 120.786 120.400 0.278 0.000 2.123 75 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 75 D C 2.119 178.507 176.300 0.147 0.000 0.992 75 D CA 1.463 55.621 54.000 0.264 0.000 0.833 75 D CB -0.183 40.763 40.800 0.243 0.000 0.954 75 D HN 0.261 nan 8.370 nan 0.000 0.455 76 K N 0.603 121.061 120.400 0.097 0.000 2.002 76 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 76 K C 2.181 178.815 176.600 0.056 0.000 1.048 76 K CA 1.836 58.162 56.287 0.064 0.000 0.930 76 K CB -0.027 32.502 32.500 0.049 0.000 0.714 76 K HN 0.118 nan 8.250 nan 0.000 0.438 77 S N -0.799 114.933 115.700 0.053 0.000 2.423 77 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 77 S C 1.978 176.609 174.600 0.051 0.000 1.014 77 S CA 1.266 59.495 58.200 0.048 0.000 0.965 77 S CB -0.434 62.787 63.200 0.034 0.000 0.785 77 S HN 0.492 nan 8.310 nan 0.000 0.495 78 H N 1.739 120.767 119.070 -0.071 0.000 2.370 78 H HA 0.289 4.844 4.556 -0.000 0.000 0.304 78 H C 1.848 177.152 175.328 -0.041 0.000 1.055 78 H CA 1.765 57.748 56.048 -0.109 0.000 1.373 78 H CB -0.495 29.119 29.762 -0.247 0.000 1.423 78 H HN 0.513 nan 8.280 nan 0.000 0.533 79 N N -0.499 118.156 118.700 -0.075 0.000 2.197 79 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 79 N C 1.694 177.161 175.510 -0.072 0.000 1.030 79 N CA 0.764 53.754 53.050 -0.101 0.000 0.851 79 N CB 0.270 38.773 38.487 0.027 0.000 1.003 79 N HN 0.378 nan 8.380 nan 0.000 0.430 80 E N 1.245 121.432 120.200 -0.022 0.000 2.004 80 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 80 E C 1.744 178.331 176.600 -0.023 0.000 0.987 80 E CA 0.595 56.985 56.400 -0.016 0.000 0.822 80 E CB 0.053 29.754 29.700 0.003 0.000 0.779 80 E HN 0.176 nan 8.360 nan 0.000 0.458 81 L N 0.618 121.840 121.223 -0.002 0.000 2.456 81 L HA -0.023 4.317 4.340 -0.000 0.000 0.224 81 L C 0.368 177.232 176.870 -0.010 0.000 1.148 81 L CA 0.532 55.379 54.840 0.012 0.000 0.825 81 L CB -0.522 41.573 42.059 0.060 0.000 0.937 81 L HN 0.197 nan 8.230 nan 0.000 0.450 82 K N 0.143 120.515 120.400 -0.048 0.000 3.419 82 K HA -0.172 4.148 4.320 -0.000 0.000 0.272 82 K C 0.206 176.779 176.600 -0.046 0.000 0.973 82 K CA 0.304 56.540 56.287 -0.086 0.000 0.749 82 K CB -1.546 30.901 32.500 -0.089 0.000 1.403 82 K HN 0.391 nan 8.250 nan 0.000 0.456 83 A N 0.456 123.267 122.820 -0.015 0.000 2.304 83 A HA 0.424 4.744 4.320 -0.000 0.000 0.271 83 A C 1.434 179.001 177.584 -0.028 0.000 1.091 83 A CA -0.062 51.977 52.037 0.004 0.000 0.812 83 A CB 0.717 19.732 19.000 0.025 0.000 1.056 83 A HN 0.323 nan 8.150 nan 0.000 0.489 84 S N -0.683 114.990 115.700 -0.045 0.000 2.356 84 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 84 S C -0.028 174.363 174.600 -0.349 0.000 1.032 84 S CA 1.474 59.567 58.200 -0.178 0.000 1.005 84 S CB -0.381 62.747 63.200 -0.120 0.000 0.867 84 S HN 0.617 nan 8.310 nan 0.000 0.449 85 Y N -0.661 119.594 120.300 -0.074 0.000 2.570 85 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 85 Y C -0.291 175.540 175.900 -0.115 0.000 1.014 85 Y CA -1.079 56.970 58.100 -0.084 0.000 1.063 85 Y CB 1.091 39.560 38.460 0.015 0.000 1.272 85 Y HN -0.056 nan 8.280 nan 0.000 0.477 86 I N 2.383 122.955 120.570 0.003 0.000 2.330 86 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 86 I C -0.189 175.982 176.117 0.090 0.000 1.025 86 I CA -0.529 60.706 61.300 -0.109 0.000 1.197 86 I CB 0.817 38.532 38.000 -0.475 0.000 1.358 86 I HN 0.488 nan 8.210 nan 0.000 0.467 87 E N 7.886 128.194 120.200 0.181 0.000 2.194 87 E HA 0.416 4.766 4.350 -0.000 0.000 0.284 87 E C -0.984 175.839 176.600 0.371 0.000 1.035 87 E CA -0.325 56.245 56.400 0.283 0.000 0.836 87 E CB 1.124 30.991 29.700 0.278 0.000 1.070 87 E HN 0.503 nan 8.360 nan 0.000 0.401 88 I N 3.455 124.217 120.570 0.320 0.000 2.509 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 88 I C -0.319 175.870 176.117 0.120 0.000 1.020 88 I CA -0.859 60.592 61.300 0.253 0.000 1.088 88 I CB 1.883 39.954 38.000 0.118 0.000 1.267 88 I HN 0.212 nan 8.210 nan 0.000 0.430 89 D N 7.001 127.321 120.400 -0.133 0.000 2.303 89 D HA 0.472 5.112 4.640 -0.000 0.000 0.236 89 D C -0.506 175.677 176.300 -0.196 0.000 1.068 89 D CA -0.240 53.688 54.000 -0.121 0.000 0.830 89 D CB 2.231 43.003 40.800 -0.048 0.000 1.109 89 D HN 0.258 nan 8.370 nan 0.000 0.496 90 L N 2.484 123.640 121.223 -0.113 0.000 2.312 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 90 L C 0.444 177.196 176.870 -0.197 0.000 1.070 90 L CA -0.509 54.242 54.840 -0.149 0.000 0.805 90 L CB 0.938 42.920 42.059 -0.128 0.000 1.174 90 L HN 0.109 nan 8.230 nan 0.000 0.434 91 Q N 2.679 122.316 119.800 -0.272 0.000 2.553 91 Q HA 0.566 4.906 4.340 -0.000 0.000 0.293 91 Q C -1.285 174.399 176.000 -0.526 0.000 1.038 91 Q CA -0.835 54.733 55.803 -0.392 0.000 0.777 91 Q CB 3.341 32.009 28.738 -0.116 0.000 1.487 91 Q HN 0.500 nan 8.270 nan 0.000 0.426 92 R N -0.106 119.985 120.500 -0.682 0.000 2.686 92 R HA 0.571 4.911 4.340 -0.000 0.000 0.283 92 R C -0.377 175.916 176.300 -0.012 0.000 0.978 92 R CA -0.209 55.686 56.100 -0.342 0.000 0.897 92 R CB 1.514 31.549 30.300 -0.442 0.000 1.192 92 R HN 0.841 nan 8.270 nan 0.000 0.457 93 T N -0.461 114.120 114.554 0.045 0.000 2.788 93 T HA 0.128 4.478 4.350 -0.000 0.000 0.280 93 T C 1.158 175.934 174.700 0.126 0.000 0.984 93 T CA -0.629 61.542 62.100 0.119 0.000 0.972 93 T CB 1.161 70.118 68.868 0.149 0.000 1.039 93 T HN 0.719 nan 8.240 nan 0.000 0.530 94 K N 0.366 120.847 120.400 0.135 0.000 2.074 94 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 94 K C 0.889 177.535 176.600 0.076 0.000 1.048 94 K CA 1.964 58.311 56.287 0.100 0.000 0.926 94 K CB -0.407 32.144 32.500 0.084 0.000 0.713 94 K HN 0.822 nan 8.250 nan 0.000 0.444 95 D N -1.091 119.364 120.400 0.092 0.000 2.434 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 95 D C 0.691 176.971 176.300 -0.033 0.000 1.166 95 D CA 0.445 54.478 54.000 0.056 0.000 0.830 95 D CB 0.038 40.900 40.800 0.104 0.000 0.960 95 D HN 0.363 nan 8.370 nan 0.000 0.497 96 G N 0.698 109.488 108.800 -0.016 0.000 2.198 96 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 96 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 96 G C -0.195 174.601 174.900 -0.172 0.000 1.025 96 G CA -0.186 44.863 45.100 -0.086 0.000 0.769 96 G HN 0.572 nan 8.290 nan 0.000 0.507 97 H N -0.441 118.616 119.070 -0.021 0.000 2.562 97 H HA 0.355 4.911 4.556 -0.000 0.000 0.314 97 H C 1.018 176.301 175.328 -0.075 0.000 1.079 97 H CA -0.334 55.693 56.048 -0.035 0.000 1.349 97 H CB 1.034 30.785 29.762 -0.018 0.000 1.432 97 H HN 0.168 nan 8.280 nan 0.000 0.479 98 L N 4.475 125.709 121.223 0.018 0.000 2.410 98 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 98 L C 0.480 177.331 176.870 -0.031 0.000 1.144 98 L CA -0.239 54.562 54.840 -0.064 0.000 0.863 98 L CB 0.501 42.516 42.059 -0.074 0.000 1.140 98 L HN 0.334 nan 8.230 nan 0.000 0.463 99 V N 0.727 120.594 119.914 -0.078 0.000 3.102 99 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 99 V C -0.197 175.839 176.094 -0.096 0.000 1.135 99 V CA -1.006 61.257 62.300 -0.061 0.000 1.022 99 V CB 1.826 33.614 31.823 -0.058 0.000 1.056 99 V HN 0.737 nan 8.190 nan 0.000 0.436 100 A N 4.016 126.792 122.820 -0.073 0.000 2.276 100 A HA 0.890 5.210 4.320 -0.000 0.000 0.300 100 A C -0.419 177.044 177.584 -0.202 0.000 1.235 100 A CA -0.388 51.554 52.037 -0.158 0.000 0.867 100 A CB 0.313 19.310 19.000 -0.005 0.000 1.137 100 A HN 1.486 nan 8.150 nan 0.000 0.527 101 M N 2.136 121.559 119.600 -0.294 0.000 2.389 101 M HA 0.201 4.681 4.480 -0.000 0.000 0.291 101 M C -0.215 176.044 176.300 -0.068 0.000 1.128 101 M CA -0.492 54.734 55.300 -0.122 0.000 0.942 101 M CB 1.393 33.948 32.600 -0.075 0.000 1.783 101 M HN 0.993 nan 8.290 nan 0.000 0.501 102 H N 1.797 120.880 119.070 0.022 0.000 2.307 102 H HA 0.127 4.683 4.556 -0.000 0.000 0.303 102 H C -0.260 175.076 175.328 0.013 0.000 1.073 102 H CA 2.247 58.324 56.048 0.048 0.000 1.338 102 H CB 0.459 30.275 29.762 0.090 0.000 1.389 102 H HN 0.614 nan 8.280 nan 0.000 0.503 103 D N 0.074 120.481 120.400 0.013 0.000 2.383 103 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 103 D C 0.957 177.234 176.300 -0.038 0.000 1.170 103 D CA -0.062 53.910 54.000 -0.046 0.000 0.977 103 D CB 0.649 41.443 40.800 -0.010 0.000 1.120 103 D HN 0.495 nan 8.370 nan 0.000 0.481 104 E N -0.602 119.584 120.200 -0.024 0.000 2.481 104 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 104 E C 0.258 176.872 176.600 0.024 0.000 1.047 104 E CA 0.466 56.881 56.400 0.026 0.000 0.867 104 E CB 0.157 29.856 29.700 -0.001 0.000 0.858 104 E HN 0.452 nan 8.360 nan 0.000 0.513 105 T N -1.762 112.785 114.554 -0.012 0.000 2.887 105 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 105 T C 0.997 175.661 174.700 -0.061 0.000 1.021 105 T CA -0.826 61.263 62.100 -0.017 0.000 1.000 105 T CB 2.052 70.897 68.868 -0.040 0.000 1.034 105 T HN -0.075 nan 8.240 nan 0.000 0.467 106 V N -0.131 119.743 119.914 -0.066 0.000 3.380 106 V HA 0.029 4.149 4.120 -0.000 0.000 0.268 106 V C 1.752 177.777 176.094 -0.115 0.000 1.168 106 V CA 0.660 62.881 62.300 -0.132 0.000 1.156 106 V CB -1.537 30.140 31.823 -0.243 0.000 0.785 106 V HN 0.723 nan 8.190 nan 0.000 0.487 107 N N 2.066 120.696 118.700 -0.116 0.000 2.011 107 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 107 N C 1.932 177.355 175.510 -0.144 0.000 1.047 107 N CA 2.572 55.521 53.050 -0.169 0.000 0.863 107 N CB -0.558 37.720 38.487 -0.349 0.000 1.056 107 N HN 0.590 nan 8.380 nan 0.000 0.427 108 R N -0.068 120.313 120.500 -0.198 0.000 2.091 108 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 108 R C 1.008 176.977 176.300 -0.551 0.000 1.136 108 R CA 1.843 57.783 56.100 -0.268 0.000 0.959 108 R CB -0.253 29.895 30.300 -0.254 0.000 0.856 108 R HN 0.489 nan 8.270 nan 0.000 0.437 109 T N -2.610 111.544 114.554 -0.667 0.000 3.134 109 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 109 T C 0.248 174.633 174.700 -0.524 0.000 1.027 109 T CA 0.055 61.435 62.100 -1.201 0.000 0.913 109 T CB 0.387 68.674 68.868 -0.969 0.000 1.046 109 T HN 0.333 nan 8.240 nan 0.000 0.553 110 T N -0.799 113.642 114.554 -0.189 0.000 2.787 110 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 110 T C -0.246 174.506 174.700 0.087 0.000 1.221 110 T CA -0.759 61.345 62.100 0.007 0.000 1.006 110 T CB 1.257 70.094 68.868 -0.052 0.000 1.328 110 T HN 0.027 nan 8.240 nan 0.000 0.509 111 N N -0.042 118.720 118.700 0.103 0.000 2.375 111 N HA 0.281 5.021 4.740 -0.000 0.000 0.220 111 N C 0.460 176.031 175.510 0.101 0.000 1.170 111 N CA -0.306 52.809 53.050 0.108 0.000 0.833 111 N CB 0.003 38.546 38.487 0.094 0.000 1.069 111 N HN 0.925 nan 8.380 nan 0.000 0.479 112 G N -1.118 107.762 108.800 0.135 0.000 2.730 112 G HA2 0.516 4.476 3.960 -0.000 0.000 0.289 112 G HA3 0.516 4.476 3.960 -0.000 0.000 0.289 112 G C -1.628 173.510 174.900 0.396 0.000 1.341 112 G CA -0.590 44.633 45.100 0.206 0.000 0.932 112 G HN 0.343 nan 8.290 nan 0.000 0.481 113 H N -1.449 117.730 119.070 0.182 0.000 2.821 113 H HA 0.623 5.179 4.556 -0.000 0.000 0.373 113 H C 0.222 175.693 175.328 0.239 0.000 1.165 113 H CA -0.135 55.999 56.048 0.144 0.000 1.154 113 H CB 2.428 32.241 29.762 0.086 0.000 1.765 113 H HN 1.269 nan 8.280 nan 0.000 0.549 114 G N 1.609 110.555 108.800 0.244 0.000 2.381 114 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.672 114 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.672 114 G C -1.492 173.532 174.900 0.207 0.000 1.324 114 G CA -1.113 44.121 45.100 0.222 0.000 0.975 114 G HN 0.434 nan 8.290 nan 0.000 0.593 115 K N 0.344 120.840 120.400 0.160 0.000 2.270 115 K HA 0.406 4.726 4.320 -0.000 0.000 0.276 115 K C 1.652 178.388 176.600 0.226 0.000 1.023 115 K CA -0.288 56.078 56.287 0.131 0.000 0.955 115 K CB 2.019 34.562 32.500 0.073 0.000 0.975 115 K HN 0.335 nan 8.250 nan 0.000 0.471 116 V N 2.311 122.326 119.914 0.168 0.000 2.324 116 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 116 V C 2.249 178.483 176.094 0.234 0.000 1.060 116 V CA 2.338 64.737 62.300 0.164 0.000 1.042 116 V CB -0.897 30.988 31.823 0.103 0.000 0.650 116 V HN 0.907 nan 8.190 nan 0.000 0.450 117 E N -0.274 120.058 120.200 0.220 0.000 2.478 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 117 E C 1.072 177.759 176.600 0.145 0.000 1.046 117 E CA 1.136 57.654 56.400 0.197 0.000 0.870 117 E CB -0.236 29.582 29.700 0.197 0.000 0.818 117 E HN 0.553 nan 8.360 nan 0.000 0.527 118 D N -0.169 120.323 120.400 0.153 0.000 2.348 118 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 118 D C -0.469 175.821 176.300 -0.016 0.000 0.998 118 D CA 0.397 54.420 54.000 0.038 0.000 0.873 118 D CB 0.133 40.917 40.800 -0.028 0.000 0.925 118 D HN 0.231 nan 8.370 nan 0.000 0.524 119 Y N 0.633 120.957 120.300 0.040 0.000 2.387 119 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 119 Y C 1.181 177.106 175.900 0.042 0.000 1.133 119 Y CA -0.855 57.266 58.100 0.035 0.000 1.152 119 Y CB 1.247 39.725 38.460 0.030 0.000 1.215 119 Y HN -0.280 nan 8.280 nan 0.000 0.466 120 T N 0.106 114.775 114.554 0.191 0.000 2.922 120 T HA 0.159 4.509 4.350 -0.000 0.000 0.285 120 T C 0.922 175.704 174.700 0.136 0.000 1.005 120 T CA -0.842 61.344 62.100 0.142 0.000 1.061 120 T CB 1.148 70.075 68.868 0.098 0.000 1.007 120 T HN 0.641 nan 8.240 nan 0.000 0.502 121 L N 0.922 122.209 121.223 0.106 0.000 2.051 121 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 121 L C 2.174 179.036 176.870 -0.013 0.000 1.076 121 L CA 2.061 56.897 54.840 -0.006 0.000 0.758 121 L CB -1.114 40.807 42.059 -0.230 0.000 0.890 121 L HN 0.919 nan 8.230 nan 0.000 0.433 122 D N -0.727 119.679 120.400 0.009 0.000 2.123 122 D HA -0.217 4.422 4.640 -0.000 0.000 0.196 122 D C 1.918 178.248 176.300 0.050 0.000 0.992 122 D CA 1.673 55.682 54.000 0.015 0.000 0.833 122 D CB 0.188 41.003 40.800 0.025 0.000 0.954 122 D HN 0.621 nan 8.370 nan 0.000 0.455 123 E N 0.041 120.302 120.200 0.102 0.000 2.072 123 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 123 E C 2.181 178.896 176.600 0.191 0.000 0.982 123 E CA 0.189 56.692 56.400 0.171 0.000 0.803 123 E CB -0.072 29.769 29.700 0.234 0.000 0.755 123 E HN 0.134 nan 8.360 nan 0.000 0.453 124 L N 1.586 122.894 121.223 0.142 0.000 2.127 124 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 124 L C 1.796 178.628 176.870 -0.063 0.000 1.089 124 L CA 1.630 56.435 54.840 -0.058 0.000 0.757 124 L CB -0.067 41.940 42.059 -0.086 0.000 0.899 124 L HN -0.119 nan 8.230 nan 0.000 0.434 125 K N -0.584 119.800 120.400 -0.026 0.000 2.442 125 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 125 K C 1.852 178.445 176.600 -0.012 0.000 1.042 125 K CA 0.493 56.758 56.287 -0.036 0.000 0.958 125 K CB -0.033 32.445 32.500 -0.037 0.000 0.766 125 K HN 0.466 nan 8.250 nan 0.000 0.474 126 Q N 0.149 119.958 119.800 0.016 0.000 2.269 126 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 126 Q C 1.066 177.083 176.000 0.028 0.000 0.946 126 Q CA 0.247 56.070 55.803 0.032 0.000 0.877 126 Q CB -0.031 28.744 28.738 0.062 0.000 0.963 126 Q HN 0.293 nan 8.270 nan 0.000 0.472 127 L N 1.644 122.869 121.223 0.004 0.000 2.479 127 L HA 0.019 4.359 4.340 -0.000 0.000 0.270 127 L C 0.648 177.527 176.870 0.016 0.000 1.236 127 L CA 0.099 54.937 54.840 -0.003 0.000 0.823 127 L CB 0.131 42.141 42.059 -0.082 0.000 1.098 127 L HN 0.021 nan 8.230 nan 0.000 0.500 128 D N 0.758 121.188 120.400 0.049 0.000 2.427 128 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 128 D C 0.045 176.425 176.300 0.134 0.000 1.076 128 D CA -0.343 53.708 54.000 0.086 0.000 0.849 128 D CB 1.863 42.727 40.800 0.106 0.000 1.052 128 D HN 0.561 nan 8.370 nan 0.000 0.515 129 A N 2.652 125.547 122.820 0.126 0.000 2.379 129 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 129 A C 1.342 179.148 177.584 0.371 0.000 1.272 129 A CA 0.449 52.606 52.037 0.201 0.000 0.886 129 A CB 0.417 19.460 19.000 0.072 0.000 0.962 129 A HN 0.578 nan 8.150 nan 0.000 0.504 130 G N -1.407 107.550 108.800 0.261 0.000 2.834 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.198 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.198 130 G C 1.493 176.433 174.900 0.067 0.000 1.070 130 G CA 0.992 46.161 45.100 0.115 0.000 0.771 130 G HN 0.339 nan 8.290 nan 0.000 0.601 131 S N 1.225 117.026 115.700 0.167 0.000 2.381 131 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 131 S C 2.022 176.684 174.600 0.105 0.000 1.052 131 S CA 1.914 60.201 58.200 0.144 0.000 1.068 131 S CB -0.603 62.691 63.200 0.157 0.000 0.918 131 S HN 0.750 nan 8.310 nan 0.000 0.448 132 W N 1.186 122.575 121.300 0.148 0.000 2.313 132 W HA -0.226 4.434 4.660 -0.000 0.000 0.293 132 W C 1.789 178.422 176.519 0.190 0.000 1.216 132 W CA 0.923 58.350 57.345 0.136 0.000 1.223 132 W CB -1.248 28.282 29.460 0.118 0.000 1.138 132 W HN 0.330 nan 8.180 nan 0.000 0.535 133 F N 3.341 122.480 119.950 -1.351 0.000 2.146 133 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 133 F C 2.226 177.866 175.800 -0.265 0.000 1.096 133 F CA 2.301 59.621 58.000 -1.132 0.000 1.275 133 F CB -0.826 37.535 39.000 -1.065 0.000 1.008 133 F HN -0.267 nan 8.300 nan 0.000 0.480 134 N N 0.897 119.568 118.700 -0.049 0.000 2.069 134 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 134 N C 1.919 177.368 175.510 -0.101 0.000 1.031 134 N CA 1.592 54.638 53.050 -0.006 0.000 0.852 134 N CB -0.602 37.935 38.487 0.084 0.000 1.018 134 N HN 0.379 nan 8.380 nan 0.000 0.423 135 K N 1.223 121.579 120.400 -0.073 0.000 2.097 135 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 135 K C 1.924 178.439 176.600 -0.142 0.000 1.050 135 K CA 1.172 57.422 56.287 -0.060 0.000 0.938 135 K CB 0.080 32.590 32.500 0.017 0.000 0.718 135 K HN 0.032 nan 8.250 nan 0.000 0.442 136 K N -0.724 119.534 120.400 -0.238 0.000 2.186 136 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 136 K C -0.254 175.877 176.600 -0.781 0.000 1.052 136 K CA 0.729 56.746 56.287 -0.451 0.000 0.965 136 K CB 0.300 32.543 32.500 -0.428 0.000 0.746 136 K HN 0.092 nan 8.250 nan 0.000 0.457 137 Y N 0.006 120.069 120.300 -0.396 0.000 2.562 137 Y HA 0.290 4.840 4.550 -0.000 0.000 0.363 137 Y C -2.213 173.519 175.900 -0.280 0.000 0.991 137 Y CA -2.432 55.452 58.100 -0.361 0.000 1.121 137 Y CB 1.419 39.518 38.460 -0.601 0.000 1.159 137 Y HN 0.099 nan 8.280 nan 0.000 0.651 138 P HA -0.250 nan 4.420 nan 0.000 0.217 138 P C 1.334 178.591 177.300 -0.072 0.000 1.148 138 P CA 1.732 64.786 63.100 -0.076 0.000 0.828 138 P CB 0.279 31.933 31.700 -0.077 0.000 0.783 139 K N -2.211 118.114 120.400 -0.125 0.000 2.439 139 K HA -0.096 4.224 4.320 -0.000 0.000 0.197 139 K C 0.735 177.149 176.600 -0.310 0.000 1.041 139 K CA 1.320 57.457 56.287 -0.250 0.000 0.970 139 K CB -0.432 31.844 32.500 -0.373 0.000 0.773 139 K HN 0.144 nan 8.250 nan 0.000 0.479 140 Y N 0.455 120.821 120.300 0.110 0.000 2.453 140 Y HA 0.420 4.970 4.550 -0.000 0.000 0.247 140 Y C 0.818 176.870 175.900 0.254 0.000 1.124 140 Y CA -0.783 57.456 58.100 0.232 0.000 1.243 140 Y CB 0.240 38.941 38.460 0.403 0.000 1.213 140 Y HN 0.123 nan 8.280 nan 0.000 0.523 141 A N 1.595 124.552 122.820 0.227 0.000 2.614 141 A HA 0.242 4.562 4.320 -0.000 0.000 0.231 141 A C 0.369 177.939 177.584 -0.023 0.000 1.076 141 A CA 0.557 52.687 52.037 0.155 0.000 0.767 141 A CB 0.029 19.054 19.000 0.043 0.000 1.012 141 A HN 0.485 nan 8.150 nan 0.000 0.512 142 R N 0.009 120.386 120.500 -0.204 0.000 2.563 142 R HA 0.462 4.802 4.340 -0.000 0.000 0.262 142 R C 0.605 176.737 176.300 -0.279 0.000 1.128 142 R CA 0.098 55.934 56.100 -0.440 0.000 0.969 142 R CB 0.827 30.472 30.300 -1.092 0.000 1.251 142 R HN 1.016 nan 8.270 nan 0.000 0.442 143 A N 1.629 124.360 122.820 -0.148 0.000 1.940 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 143 A C 1.655 179.230 177.584 -0.015 0.000 1.176 143 A CA 2.154 54.161 52.037 -0.051 0.000 0.631 143 A CB -0.592 18.389 19.000 -0.032 0.000 0.814 143 A HN 0.828 nan 8.150 nan 0.000 0.446 144 S N -1.439 114.230 115.700 -0.051 0.000 2.447 144 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 144 S C 1.678 176.394 174.600 0.193 0.000 1.006 144 S CA 1.113 59.342 58.200 0.048 0.000 0.957 144 S CB -0.678 62.547 63.200 0.041 0.000 0.773 144 S HN 0.537 nan 8.310 nan 0.000 0.507 145 Y N 1.974 122.295 120.300 0.035 0.000 2.421 145 Y HA 0.269 4.819 4.550 -0.000 0.000 0.292 145 Y C 1.263 177.182 175.900 0.032 0.000 1.136 145 Y CA -0.530 57.582 58.100 0.020 0.000 1.255 145 Y CB -0.781 37.696 38.460 0.029 0.000 0.991 145 Y HN 0.303 nan 8.280 nan 0.000 0.552 146 K N 1.580 122.097 120.400 0.194 0.000 2.448 146 K HA -0.086 4.233 4.320 -0.000 0.000 0.278 146 K C 0.642 177.308 176.600 0.110 0.000 1.009 146 K CA 0.220 56.587 56.287 0.133 0.000 0.995 146 K CB 0.097 32.654 32.500 0.095 0.000 0.917 146 K HN 0.220 nan 8.250 nan 0.000 0.481 147 N N -0.344 118.416 118.700 0.099 0.000 2.741 147 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 147 N C -0.775 174.770 175.510 0.059 0.000 1.115 147 N CA 0.902 53.996 53.050 0.075 0.000 0.724 147 N CB -0.822 37.702 38.487 0.061 0.000 1.090 147 N HN 0.722 nan 8.380 nan 0.000 0.558 148 A N 0.221 123.080 122.820 0.066 0.000 2.445 148 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 148 A C 0.751 178.328 177.584 -0.011 0.000 1.075 148 A CA 0.369 52.420 52.037 0.024 0.000 0.777 148 A CB 0.640 19.640 19.000 -0.001 0.000 1.013 148 A HN 0.110 nan 8.150 nan 0.000 0.493 149 K N 0.788 121.140 120.400 -0.081 0.000 2.166 149 K HA 0.503 4.823 4.320 -0.000 0.000 0.245 149 K C -0.563 175.936 176.600 -0.168 0.000 0.967 149 K CA -0.814 55.403 56.287 -0.117 0.000 0.863 149 K CB 1.551 33.964 32.500 -0.144 0.000 1.107 149 K HN 0.374 nan 8.250 nan 0.000 0.436 150 V N 4.549 124.381 119.914 -0.137 0.000 2.555 150 V HA 0.168 4.287 4.120 -0.000 0.000 0.286 150 V C -1.839 174.149 176.094 -0.177 0.000 1.044 150 V CA -1.075 61.148 62.300 -0.128 0.000 1.026 150 V CB 0.867 32.624 31.823 -0.110 0.000 0.981 150 V HN 0.650 nan 8.190 nan 0.000 0.480 151 P HA 0.355 nan 4.420 nan 0.000 0.290 151 P C -0.551 176.735 177.300 -0.023 0.000 1.283 151 P CA -0.378 62.628 63.100 -0.156 0.000 0.869 151 P CB 1.663 33.305 31.700 -0.097 0.000 1.100 152 T N -0.550 114.004 114.554 -0.001 0.000 2.918 152 T HA 0.167 4.517 4.350 -0.000 0.000 0.283 152 T C 1.238 175.968 174.700 0.050 0.000 1.001 152 T CA -0.688 61.422 62.100 0.016 0.000 1.041 152 T CB 0.547 69.422 68.868 0.012 0.000 1.028 152 T HN 0.204 nan 8.240 nan 0.000 0.511 153 L N 0.886 122.120 121.223 0.019 0.000 2.079 153 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 153 L C 2.025 178.869 176.870 -0.045 0.000 1.081 153 L CA 2.081 56.912 54.840 -0.015 0.000 0.752 153 L CB -1.134 40.900 42.059 -0.042 0.000 0.896 153 L HN 0.942 nan 8.230 nan 0.000 0.433 154 D N -0.671 119.732 120.400 0.005 0.000 2.084 154 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 154 D C 2.026 178.303 176.300 -0.039 0.000 0.990 154 D CA 1.626 55.633 54.000 0.012 0.000 0.826 154 D CB 0.013 40.889 40.800 0.126 0.000 0.971 154 D HN 0.532 nan 8.370 nan 0.000 0.453 155 E N -0.150 120.088 120.200 0.065 0.000 2.085 155 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 155 E C 2.364 179.037 176.600 0.121 0.000 0.994 155 E CA 0.828 57.319 56.400 0.151 0.000 0.801 155 E CB -0.105 29.783 29.700 0.314 0.000 0.743 155 E HN 0.441 nan 8.360 nan 0.000 0.453 156 I N 1.087 121.761 120.570 0.173 0.000 2.099 156 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 156 I C 2.469 178.604 176.117 0.030 0.000 1.066 156 I CA 1.209 62.628 61.300 0.199 0.000 1.324 156 I CB -0.391 37.711 38.000 0.169 0.000 1.037 156 I HN 0.122 nan 8.210 nan 0.000 0.401 157 L N 0.291 121.376 121.223 -0.231 0.000 2.042 157 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 157 L C 2.620 179.262 176.870 -0.380 0.000 1.076 157 L CA 1.442 55.998 54.840 -0.474 0.000 0.749 157 L CB -0.709 40.788 42.059 -0.936 0.000 0.893 157 L HN 0.292 nan 8.230 nan 0.000 0.432 158 E N 0.883 120.843 120.200 -0.401 0.000 2.023 158 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 158 E C 2.280 178.784 176.600 -0.160 0.000 1.003 158 E CA 1.684 57.996 56.400 -0.147 0.000 0.809 158 E CB -0.151 29.525 29.700 -0.040 0.000 0.755 158 E HN 0.192 nan 8.360 nan 0.000 0.449 159 R N -1.308 119.003 120.500 -0.315 0.000 2.070 159 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 159 R C 1.847 177.758 176.300 -0.649 0.000 1.137 159 R CA 1.844 57.578 56.100 -0.610 0.000 0.945 159 R CB -0.377 29.256 30.300 -1.111 0.000 0.845 159 R HN 0.327 nan 8.270 nan 0.000 0.430 160 Y N -0.101 120.165 120.300 -0.056 0.000 2.490 160 Y HA 0.287 4.837 4.550 -0.000 0.000 0.281 160 Y C 1.170 177.098 175.900 0.048 0.000 1.174 160 Y CA 0.412 58.484 58.100 -0.046 0.000 1.295 160 Y CB -0.027 38.294 38.460 -0.233 0.000 1.062 160 Y HN 0.404 nan 8.280 nan 0.000 0.522 161 G N 1.509 110.392 108.800 0.139 0.000 2.888 161 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G C -1.678 173.370 174.900 0.247 0.000 1.461 161 G CA -0.356 44.841 45.100 0.161 0.000 0.897 161 G HN 0.165 nan 8.290 nan 0.000 0.547 162 P HA 0.013 nan 4.420 nan 0.000 0.242 162 P C 0.798 178.165 177.300 0.112 0.000 1.197 162 P CA 0.810 64.007 63.100 0.162 0.000 0.765 162 P CB 0.099 31.865 31.700 0.110 0.000 0.936 163 N N -0.471 118.336 118.700 0.178 0.000 2.282 163 N HA 0.114 4.854 4.740 -0.000 0.000 0.185 163 N C 0.980 176.668 175.510 0.297 0.000 1.099 163 N CA 0.014 53.207 53.050 0.239 0.000 0.878 163 N CB 0.438 39.027 38.487 0.169 0.000 0.993 163 N HN 0.122 nan 8.380 nan 0.000 0.481 164 A N 0.909 123.835 122.820 0.178 0.000 2.267 164 A HA 0.394 4.714 4.320 -0.000 0.000 0.271 164 A C 0.112 177.577 177.584 -0.197 0.000 1.131 164 A CA -0.110 51.846 52.037 -0.135 0.000 0.818 164 A CB 0.305 18.967 19.000 -0.562 0.000 1.118 164 A HN 0.113 nan 8.150 nan 0.000 0.501 165 N N -0.635 117.758 118.700 -0.511 0.000 2.346 165 N HA 0.494 5.234 4.740 -0.000 0.000 0.289 165 N C -1.911 173.464 175.510 -0.225 0.000 1.027 165 N CA 0.031 52.881 53.050 -0.334 0.000 0.864 165 N CB 1.377 39.400 38.487 -0.773 0.000 1.370 165 N HN 0.538 nan 8.380 nan 0.000 0.481 166 Y N 0.517 120.999 120.300 0.303 0.000 2.409 166 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 166 Y C -0.594 175.465 175.900 0.265 0.000 1.033 166 Y CA -0.883 57.368 58.100 0.253 0.000 1.094 166 Y CB 1.779 40.294 38.460 0.092 0.000 1.210 166 Y HN 0.435 nan 8.280 nan 0.000 0.456 167 Y N 3.926 124.356 120.300 0.216 0.000 2.555 167 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 167 Y C -0.867 175.101 175.900 0.114 0.000 0.984 167 Y CA -0.728 57.394 58.100 0.037 0.000 1.298 167 Y CB 0.493 38.889 38.460 -0.107 0.000 1.094 167 Y HN 0.483 nan 8.280 nan 0.000 0.500 168 I N 4.000 124.678 120.570 0.179 0.000 2.377 168 I HA 0.315 4.484 4.170 -0.000 0.000 0.293 168 I C -0.306 175.875 176.117 0.107 0.000 0.987 168 I CA -0.702 60.679 61.300 0.136 0.000 1.185 168 I CB 1.778 39.814 38.000 0.061 0.000 1.341 168 I HN 0.490 nan 8.210 nan 0.000 0.455 169 E N 4.638 124.899 120.200 0.101 0.000 2.166 169 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 169 E C -0.871 175.748 176.600 0.030 0.000 0.941 169 E CA -0.565 55.874 56.400 0.065 0.000 0.784 169 E CB 1.487 31.232 29.700 0.076 0.000 1.115 169 E HN 0.707 nan 8.360 nan 0.000 0.399 170 T N 1.235 115.806 114.554 0.029 0.000 2.940 170 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 170 T C -0.143 174.598 174.700 0.068 0.000 1.033 170 T CA -0.956 61.164 62.100 0.034 0.000 1.033 170 T CB 1.829 70.712 68.868 0.025 0.000 1.079 170 T HN 0.219 nan 8.240 nan 0.000 0.496 171 K N 0.632 121.090 120.400 0.097 0.000 2.632 171 K HA 0.664 4.984 4.320 -0.000 0.000 0.267 171 K C 0.281 176.936 176.600 0.091 0.000 1.028 171 K CA -0.783 55.574 56.287 0.117 0.000 1.045 171 K CB 0.386 32.989 32.500 0.172 0.000 1.400 171 K HN 0.635 nan 8.250 nan 0.000 0.522 172 S N 2.229 117.968 115.700 0.065 0.000 2.549 172 S HA 0.097 4.566 4.470 -0.000 0.000 0.279 172 S C -1.930 172.691 174.600 0.034 0.000 1.321 172 S CA -0.871 57.350 58.200 0.035 0.000 1.054 172 S CB 0.607 63.812 63.200 0.008 0.000 0.899 172 S HN 0.312 nan 8.310 nan 0.000 0.497 173 P HA -0.129 nan 4.420 nan 0.000 0.234 173 P C 0.856 178.161 177.300 0.009 0.000 1.162 173 P CA 0.818 63.929 63.100 0.018 0.000 0.759 173 P CB 0.060 31.760 31.700 0.000 0.000 0.813 174 D N -1.623 118.774 120.400 -0.006 0.000 2.379 174 D HA -0.042 4.598 4.640 -0.000 0.000 0.218 174 D C 1.835 178.099 176.300 -0.060 0.000 1.006 174 D CA 0.364 54.348 54.000 -0.027 0.000 0.893 174 D CB -0.832 39.948 40.800 -0.033 0.000 1.019 174 D HN 0.043 nan 8.370 nan 0.000 0.503 175 V N -0.426 119.438 119.914 -0.083 0.000 2.358 175 V HA -0.108 4.011 4.120 -0.000 0.000 0.246 175 V C 0.081 175.975 176.094 -0.333 0.000 1.047 175 V CA 1.169 63.329 62.300 -0.232 0.000 1.035 175 V CB -0.483 31.185 31.823 -0.258 0.000 0.658 175 V HN 0.170 nan 8.190 nan 0.000 0.452 176 Y N 0.544 120.834 120.300 -0.016 0.000 2.535 176 Y HA 0.498 5.048 4.550 -0.000 0.000 0.351 176 Y C -2.518 173.371 175.900 -0.018 0.000 1.050 176 Y CA -3.149 54.941 58.100 -0.017 0.000 1.168 176 Y CB 0.438 38.888 38.460 -0.017 0.000 1.116 176 Y HN 0.244 nan 8.280 nan 0.000 0.654 177 P HA 0.092 nan 4.420 nan 0.000 0.258 177 P C 0.996 178.325 177.300 0.048 0.000 1.172 177 P CA 1.822 64.953 63.100 0.052 0.000 0.762 177 P CB 0.542 32.257 31.700 0.024 0.000 0.764 178 G N 3.206 112.023 108.800 0.029 0.000 2.195 178 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.224 178 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.224 178 G C 0.926 175.827 174.900 0.002 0.000 0.990 178 G CA 0.314 45.419 45.100 0.009 0.000 0.639 178 G HN 0.525 nan 8.290 nan 0.000 0.514 179 M N 0.444 120.056 119.600 0.020 0.000 2.073 179 M HA -0.097 4.383 4.480 -0.000 0.000 0.258 179 M C 2.358 178.647 176.300 -0.018 0.000 1.070 179 M CA 3.026 58.320 55.300 -0.009 0.000 1.103 179 M CB -0.194 32.415 32.600 0.015 0.000 1.321 179 M HN 0.293 nan 8.290 nan 0.000 0.405 180 E N 0.502 120.699 120.200 -0.005 0.000 2.049 180 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 180 E C 1.793 178.382 176.600 -0.018 0.000 1.007 180 E CA 2.078 58.471 56.400 -0.011 0.000 0.809 180 E CB -0.378 29.317 29.700 -0.008 0.000 0.749 180 E HN 0.556 nan 8.360 nan 0.000 0.450 181 E N 0.619 120.808 120.200 -0.019 0.000 2.130 181 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 181 E C 2.088 178.671 176.600 -0.029 0.000 0.998 181 E CA 1.367 57.753 56.400 -0.024 0.000 0.806 181 E CB -0.139 29.547 29.700 -0.023 0.000 0.738 181 E HN 0.337 nan 8.360 nan 0.000 0.459 182 Q N -0.424 119.357 119.800 -0.032 0.000 2.046 182 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 182 Q C 2.209 178.187 176.000 -0.037 0.000 0.975 182 Q CA 0.976 56.756 55.803 -0.039 0.000 0.836 182 Q CB -0.211 28.498 28.738 -0.049 0.000 0.896 182 Q HN 0.221 nan 8.270 nan 0.000 0.428 183 L N 0.962 122.163 121.223 -0.037 0.000 1.989 183 L HA -0.211 4.128 4.340 -0.000 0.000 0.211 183 L C 1.980 178.832 176.870 -0.031 0.000 1.071 183 L CA 1.770 56.588 54.840 -0.036 0.000 0.749 183 L CB -0.695 41.344 42.059 -0.033 0.000 0.890 183 L HN 0.209 nan 8.230 nan 0.000 0.431 184 L N -0.560 120.647 121.223 -0.026 0.000 2.042 184 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 184 L C 2.682 179.534 176.870 -0.030 0.000 1.076 184 L CA 1.292 56.118 54.840 -0.023 0.000 0.749 184 L CB -1.020 41.027 42.059 -0.020 0.000 0.893 184 L HN 0.446 nan 8.230 nan 0.000 0.432 185 A N -1.073 121.727 122.820 -0.034 0.000 1.902 185 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 185 A C 2.546 180.102 177.584 -0.047 0.000 1.181 185 A CA 2.081 54.092 52.037 -0.043 0.000 0.623 185 A CB -0.651 18.323 19.000 -0.042 0.000 0.818 185 A HN 0.343 nan 8.150 nan 0.000 0.443 186 S N -0.552 115.133 115.700 -0.026 0.000 2.356 186 S HA -0.083 4.386 4.470 -0.000 0.000 0.223 186 S C 1.931 176.555 174.600 0.039 0.000 1.032 186 S CA 1.354 59.564 58.200 0.017 0.000 1.005 186 S CB -0.481 62.734 63.200 0.025 0.000 0.867 186 S HN 0.493 nan 8.310 nan 0.000 0.449 187 L N 1.299 122.515 121.223 -0.011 0.000 2.012 187 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 187 L C 2.688 179.534 176.870 -0.040 0.000 1.073 187 L CA 1.784 56.608 54.840 -0.026 0.000 0.748 187 L CB -0.514 41.526 42.059 -0.031 0.000 0.891 187 L HN 0.346 nan 8.230 nan 0.000 0.431 188 K N 0.753 121.116 120.400 -0.062 0.000 2.057 188 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 188 K C 2.249 178.717 176.600 -0.220 0.000 1.049 188 K CA 1.622 57.851 56.287 -0.096 0.000 0.931 188 K CB -0.053 32.404 32.500 -0.072 0.000 0.714 188 K HN 0.128 nan 8.250 nan 0.000 0.440 189 K N -0.026 120.224 120.400 -0.249 0.000 2.074 189 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 189 K C 1.132 177.279 176.600 -0.756 0.000 1.048 189 K CA 1.504 57.528 56.287 -0.439 0.000 0.926 189 K CB -0.118 32.135 32.500 -0.412 0.000 0.713 189 K HN 0.375 nan 8.250 nan 0.000 0.444 190 H N -0.017 118.843 119.070 -0.349 0.000 2.592 190 H HA 0.039 4.595 4.556 -0.000 0.000 0.291 190 H C -0.264 174.929 175.328 -0.226 0.000 1.052 190 H CA 0.444 56.313 56.048 -0.299 0.000 1.175 190 H CB -0.055 29.615 29.762 -0.154 0.000 1.378 190 H HN 0.384 nan 8.280 nan 0.000 0.576 191 H N -0.871 118.203 119.070 0.006 0.000 2.921 191 H HA -0.171 4.385 4.556 -0.000 0.000 0.281 191 H C 1.202 176.530 175.328 -0.000 0.000 1.165 191 H CA 0.637 56.683 56.048 -0.004 0.000 1.151 191 H CB -1.812 27.945 29.762 -0.010 0.000 1.311 191 H HN 0.402 nan 8.280 nan 0.000 0.361 192 L N 0.265 121.523 121.223 0.058 0.000 2.592 192 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 192 L C 2.235 179.134 176.870 0.050 0.000 1.127 192 L CA 0.232 55.105 54.840 0.055 0.000 0.884 192 L CB 0.154 42.240 42.059 0.044 0.000 1.065 192 L HN 0.163 nan 8.230 nan 0.000 0.457 193 L N -0.434 120.810 121.223 0.035 0.000 2.585 193 L HA 0.066 4.405 4.340 -0.000 0.000 0.226 193 L C 0.779 177.678 176.870 0.047 0.000 1.113 193 L CA -0.291 54.573 54.840 0.040 0.000 0.876 193 L CB -0.194 41.879 42.059 0.023 0.000 1.072 193 L HN 0.315 nan 8.230 nan 0.000 0.468 194 N N 0.666 119.392 118.700 0.043 0.000 2.412 194 N HA -0.144 4.595 4.740 -0.000 0.000 0.258 194 N C 0.741 176.263 175.510 0.021 0.000 1.236 194 N CA 0.450 53.519 53.050 0.032 0.000 0.882 194 N CB 0.520 39.023 38.487 0.027 0.000 1.066 194 N HN -0.017 nan 8.380 nan 0.000 0.465 195 N N 2.513 121.214 118.700 0.002 0.000 2.132 195 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 195 N C 1.213 176.713 175.510 -0.017 0.000 1.015 195 N CA 1.084 54.111 53.050 -0.038 0.000 0.864 195 N CB -0.223 38.202 38.487 -0.103 0.000 1.006 195 N HN 0.621 nan 8.380 nan 0.000 0.430 196 N N 0.591 119.288 118.700 -0.005 0.000 2.025 196 N HA -0.161 4.579 4.740 -0.000 0.000 0.194 196 N C 1.236 176.774 175.510 0.046 0.000 1.044 196 N CA 1.137 54.194 53.050 0.011 0.000 0.851 196 N CB 0.102 38.589 38.487 -0.000 0.000 1.036 196 N HN 0.127 nan 8.380 nan 0.000 0.422 197 K N 1.242 121.652 120.400 0.018 0.000 2.063 197 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 197 K C 2.237 178.947 176.600 0.183 0.000 1.048 197 K CA 0.619 56.925 56.287 0.032 0.000 0.928 197 K CB -0.687 31.759 32.500 -0.090 0.000 0.713 197 K HN 0.346 nan 8.250 nan 0.000 0.442 198 L N 1.233 122.522 121.223 0.111 0.000 2.046 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 198 L C 2.115 179.048 176.870 0.105 0.000 1.077 198 L CA 1.461 56.369 54.840 0.114 0.000 0.747 198 L CB -0.365 41.742 42.059 0.081 0.000 0.896 198 L HN 0.272 nan 8.230 nan 0.000 0.432 199 K N -1.255 119.190 120.400 0.075 0.000 2.487 199 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 199 K C 0.783 177.432 176.600 0.082 0.000 1.027 199 K CA 0.327 56.650 56.287 0.060 0.000 1.054 199 K CB -0.054 32.459 32.500 0.022 0.000 0.824 199 K HN 0.184 nan 8.250 nan 0.000 0.510 200 N N 0.894 119.673 118.700 0.132 0.000 2.230 200 N HA 0.051 4.791 4.740 -0.000 0.000 0.202 200 N C 0.631 176.170 175.510 0.049 0.000 1.119 200 N CA 0.725 53.845 53.050 0.117 0.000 0.851 200 N CB 1.187 39.800 38.487 0.210 0.000 0.990 200 N HN 0.496 nan 8.380 nan 0.000 0.497 201 G N 0.564 109.428 108.800 0.107 0.000 2.148 201 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 201 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 201 G C 0.747 175.736 174.900 0.148 0.000 0.981 201 G CA 0.229 45.411 45.100 0.135 0.000 0.670 201 G HN 0.497 nan 8.290 nan 0.000 0.528 202 H N -1.009 118.145 119.070 0.140 0.000 2.518 202 H HA 0.154 4.710 4.556 -0.000 0.000 0.289 202 H C 0.773 176.267 175.328 0.278 0.000 1.051 202 H CA 1.682 57.829 56.048 0.165 0.000 1.280 202 H CB 0.390 30.239 29.762 0.144 0.000 1.380 202 H HN 0.335 nan 8.280 nan 0.000 0.566 203 V N 2.120 122.226 119.914 0.319 0.000 2.623 203 V HA 0.235 4.354 4.120 -0.000 0.000 0.304 203 V C -0.400 175.728 176.094 0.058 0.000 1.054 203 V CA -0.575 61.855 62.300 0.216 0.000 0.882 203 V CB 2.530 34.444 31.823 0.150 0.000 1.002 203 V HN 0.114 nan 8.190 nan 0.000 0.424 204 M N 5.909 125.437 119.600 -0.120 0.000 2.124 204 M HA 0.547 5.027 4.480 -0.000 0.000 0.280 204 M C -1.013 175.044 176.300 -0.405 0.000 0.954 204 M CA -0.140 54.902 55.300 -0.430 0.000 0.958 204 M CB 1.886 33.826 32.600 -1.099 0.000 1.611 204 M HN 0.436 nan 8.290 nan 0.000 0.449 205 I N 4.039 124.486 120.570 -0.204 0.000 2.331 205 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 205 I C 0.331 176.394 176.117 -0.089 0.000 0.998 205 I CA -0.425 60.814 61.300 -0.103 0.000 1.267 205 I CB 1.390 39.370 38.000 -0.033 0.000 1.386 205 I HN 0.633 nan 8.210 nan 0.000 0.476 206 Q N 5.116 124.901 119.800 -0.024 0.000 2.387 206 Q HA 0.803 5.143 4.340 -0.000 0.000 0.273 206 Q C -1.057 174.927 176.000 -0.028 0.000 1.089 206 Q CA -0.777 55.032 55.803 0.010 0.000 0.824 206 Q CB 2.718 31.557 28.738 0.169 0.000 1.367 206 Q HN 0.520 nan 8.270 nan 0.000 0.443 207 S N 0.251 115.894 115.700 -0.096 0.000 2.597 207 S HA 0.401 4.871 4.470 -0.000 0.000 0.274 207 S C -1.159 173.347 174.600 -0.157 0.000 1.132 207 S CA -0.572 57.572 58.200 -0.092 0.000 0.835 207 S CB 0.773 63.978 63.200 0.008 0.000 1.092 207 S HN 0.636 nan 8.310 nan 0.000 0.457 208 F N 1.799 121.753 119.950 0.006 0.000 2.569 208 F HA 0.311 4.838 4.527 -0.000 0.000 0.295 208 F C 1.786 177.603 175.800 0.029 0.000 1.115 208 F CA 0.482 58.491 58.000 0.015 0.000 1.450 208 F CB 0.303 39.301 39.000 -0.002 0.000 1.107 208 F HN 0.475 nan 8.300 nan 0.000 0.563 209 S N 0.789 116.598 115.700 0.181 0.000 2.405 209 S HA 0.038 4.508 4.470 -0.000 0.000 0.291 209 S C 1.091 175.722 174.600 0.052 0.000 1.137 209 S CA -0.605 57.656 58.200 0.102 0.000 1.061 209 S CB -0.023 63.220 63.200 0.072 0.000 1.001 209 S HN 0.210 nan 8.310 nan 0.000 0.507 210 D N 3.645 124.071 120.400 0.044 0.000 2.182 210 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 210 D C 1.474 177.687 176.300 -0.146 0.000 0.986 210 D CA 1.060 55.048 54.000 -0.020 0.000 0.847 210 D CB 0.190 40.995 40.800 0.009 0.000 0.942 210 D HN 0.629 nan 8.370 nan 0.000 0.467 211 E N 0.860 121.012 120.200 -0.079 0.000 2.051 211 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 211 E C 2.042 178.592 176.600 -0.084 0.000 0.991 211 E CA 0.843 57.190 56.400 -0.087 0.000 0.799 211 E CB -0.371 29.303 29.700 -0.043 0.000 0.748 211 E HN -0.009 nan 8.360 nan 0.000 0.449 212 S N -0.804 114.871 115.700 -0.042 0.000 2.356 212 S HA -0.103 4.366 4.470 -0.000 0.000 0.223 212 S C 1.928 176.504 174.600 -0.041 0.000 1.032 212 S CA 1.214 59.400 58.200 -0.024 0.000 1.005 212 S CB -0.305 62.901 63.200 0.010 0.000 0.867 212 S HN 0.280 nan 8.310 nan 0.000 0.449 213 L N 0.924 122.113 121.223 -0.056 0.000 2.017 213 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 213 L C 2.736 179.531 176.870 -0.126 0.000 1.073 213 L CA 1.364 56.176 54.840 -0.046 0.000 0.745 213 L CB -0.519 41.561 42.059 0.035 0.000 0.894 213 L HN 0.268 nan 8.230 nan 0.000 0.432 214 K N 0.293 120.499 120.400 -0.322 0.000 2.097 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 214 K C 2.138 178.674 176.600 -0.106 0.000 1.049 214 K CA 1.216 57.311 56.287 -0.320 0.000 0.933 214 K CB -0.129 32.115 32.500 -0.425 0.000 0.717 214 K HN 0.240 nan 8.250 nan 0.000 0.442 215 K N 1.448 121.796 120.400 -0.088 0.000 2.026 215 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 215 K C 2.063 178.646 176.600 -0.027 0.000 1.048 215 K CA 1.142 57.399 56.287 -0.050 0.000 0.929 215 K CB -0.052 32.423 32.500 -0.041 0.000 0.713 215 K HN 0.041 nan 8.250 nan 0.000 0.439 216 I N 0.281 120.846 120.570 -0.010 0.000 2.252 216 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 216 I C 2.459 178.596 176.117 0.032 0.000 1.102 216 I CA 1.367 62.673 61.300 0.010 0.000 1.385 216 I CB -0.432 37.583 38.000 0.024 0.000 1.064 216 I HN 0.340 nan 8.210 nan 0.000 0.414 217 H N 1.336 120.381 119.070 -0.043 0.000 2.387 217 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 217 H C 2.369 177.668 175.328 -0.049 0.000 1.099 217 H CA 1.769 57.801 56.048 -0.027 0.000 1.315 217 H CB 0.041 29.805 29.762 0.005 0.000 1.380 217 H HN 0.100 nan 8.280 nan 0.000 0.513 218 R N -0.338 120.112 120.500 -0.084 0.000 2.066 218 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 218 R C 2.487 178.703 176.300 -0.141 0.000 1.131 218 R CA 1.593 57.614 56.100 -0.132 0.000 0.955 218 R CB -0.191 30.067 30.300 -0.068 0.000 0.851 218 R HN 0.473 nan 8.270 nan 0.000 0.432 219 Q N 0.104 119.846 119.800 -0.097 0.000 2.167 219 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 219 Q C -0.196 175.741 176.000 -0.105 0.000 0.970 219 Q CA 0.971 56.723 55.803 -0.084 0.000 0.855 219 Q CB 0.355 29.061 28.738 -0.053 0.000 0.911 219 Q HN 0.041 nan 8.270 nan 0.000 0.438 220 N N -0.351 118.271 118.700 -0.129 0.000 2.747 220 N HA 0.022 4.762 4.740 -0.000 0.000 0.262 220 N C -0.554 174.837 175.510 -0.198 0.000 1.261 220 N CA -0.086 52.875 53.050 -0.147 0.000 0.809 220 N CB 0.889 39.342 38.487 -0.057 0.000 1.450 220 N HN 0.226 nan 8.380 nan 0.000 0.560 221 K N 0.988 121.153 120.400 -0.391 0.000 2.442 221 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 221 K C 0.357 176.893 176.600 -0.106 0.000 1.044 221 K CA 1.151 57.165 56.287 -0.455 0.000 0.948 221 K CB -0.116 32.061 32.500 -0.537 0.000 0.762 221 K HN 0.545 nan 8.250 nan 0.000 0.472 222 H N 0.185 119.254 119.070 -0.003 0.000 2.548 222 H HA 0.143 4.699 4.556 -0.000 0.000 0.265 222 H C -0.240 175.116 175.328 0.046 0.000 0.969 222 H CA -0.597 55.469 56.048 0.029 0.000 1.155 222 H CB 0.637 30.408 29.762 0.014 0.000 1.394 222 H HN -0.087 nan 8.280 nan 0.000 0.570 223 V N 3.381 123.387 119.914 0.154 0.000 2.432 223 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 223 V C -2.031 174.120 176.094 0.096 0.000 1.046 223 V CA -1.930 60.435 62.300 0.108 0.000 0.945 223 V CB 1.121 32.987 31.823 0.072 0.000 0.992 223 V HN 0.065 nan 8.190 nan 0.000 0.471 224 P HA 0.203 nan 4.420 nan 0.000 0.267 224 P C -0.752 176.538 177.300 -0.017 0.000 1.209 224 P CA 0.269 63.378 63.100 0.015 0.000 0.763 224 P CB 0.377 32.072 31.700 -0.008 0.000 0.816 225 L N 3.206 124.424 121.223 -0.009 0.000 2.346 225 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 225 L C -0.419 176.436 176.870 -0.025 0.000 1.007 225 L CA -1.116 53.721 54.840 -0.005 0.000 0.818 225 L CB 2.136 44.236 42.059 0.068 0.000 1.284 225 L HN 0.029 nan 8.230 nan 0.000 0.424 226 V N 1.869 121.766 119.914 -0.027 0.000 2.483 226 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 226 V C -0.277 175.811 176.094 -0.009 0.000 1.027 226 V CA -0.826 61.468 62.300 -0.011 0.000 0.855 226 V CB 1.865 33.711 31.823 0.038 0.000 0.995 226 V HN 0.612 nan 8.190 nan 0.000 0.424 227 K N 5.568 125.952 120.400 -0.027 0.000 2.276 227 K HA 0.483 4.803 4.320 -0.000 0.000 0.285 227 K C -0.879 175.656 176.600 -0.108 0.000 1.062 227 K CA 0.011 56.275 56.287 -0.038 0.000 0.918 227 K CB 0.464 32.946 32.500 -0.029 0.000 1.055 227 K HN 0.632 nan 8.250 nan 0.000 0.477 228 L N 5.222 126.288 121.223 -0.261 0.000 2.281 228 L HA 0.332 4.672 4.340 -0.000 0.000 0.285 228 L C -0.404 176.385 176.870 -0.135 0.000 1.074 228 L CA -1.089 53.433 54.840 -0.529 0.000 0.817 228 L CB 1.252 42.341 42.059 -1.617 0.000 1.168 228 L HN 0.381 nan 8.230 nan 0.000 0.434 229 V N 2.524 122.530 119.914 0.153 0.000 2.539 229 V HA 0.237 4.357 4.120 -0.000 0.000 0.292 229 V C 0.239 176.661 176.094 0.547 0.000 1.045 229 V CA -0.635 61.883 62.300 0.364 0.000 0.945 229 V CB 1.902 33.866 31.823 0.234 0.000 0.993 229 V HN 0.665 nan 8.190 nan 0.000 0.464 230 D N 1.768 122.425 120.400 0.428 0.000 2.423 230 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 230 D C -0.020 176.371 176.300 0.153 0.000 1.174 230 D CA -0.622 53.562 54.000 0.307 0.000 1.008 230 D CB 1.204 42.058 40.800 0.091 0.000 1.101 230 D HN 0.436 nan 8.370 nan 0.000 0.516 231 K N -0.059 120.394 120.400 0.089 0.000 2.402 231 K HA 0.261 4.581 4.320 -0.000 0.000 0.285 231 K C 0.682 177.255 176.600 -0.044 0.000 1.054 231 K CA 0.920 57.197 56.287 -0.016 0.000 1.001 231 K CB -0.207 32.275 32.500 -0.030 0.000 0.946 231 K HN 0.544 nan 8.250 nan 0.000 0.473 232 G N 3.570 112.323 108.800 -0.079 0.000 2.320 232 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.242 232 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.242 232 G C 0.988 175.818 174.900 -0.117 0.000 1.033 232 G CA 0.501 45.548 45.100 -0.089 0.000 0.620 232 G HN 0.694 nan 8.290 nan 0.000 0.517 233 E N 0.180 120.317 120.200 -0.104 0.000 2.204 233 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 233 E C 2.432 178.732 176.600 -0.500 0.000 0.990 233 E CA 1.362 57.662 56.400 -0.166 0.000 0.821 233 E CB -0.166 29.532 29.700 -0.004 0.000 0.750 233 E HN 0.604 nan 8.360 nan 0.000 0.477 234 L N 1.198 122.168 121.223 -0.421 0.000 2.013 234 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 234 L C 2.028 178.553 176.870 -0.575 0.000 1.073 234 L CA 1.962 56.460 54.840 -0.570 0.000 0.753 234 L CB -0.656 41.253 42.059 -0.250 0.000 0.890 234 L HN 0.111 nan 8.230 nan 0.000 0.432 235 Q N -0.293 119.314 119.800 -0.322 0.000 2.020 235 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 235 Q C 2.200 178.075 176.000 -0.207 0.000 0.982 235 Q CA 2.025 57.708 55.803 -0.199 0.000 0.838 235 Q CB -0.630 28.035 28.738 -0.122 0.000 0.899 235 Q HN 0.609 nan 8.270 nan 0.000 0.423 236 Q N -0.193 119.474 119.800 -0.222 0.000 2.268 236 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 236 Q C -0.201 175.806 176.000 0.012 0.000 0.995 236 Q CA 1.245 56.984 55.803 -0.106 0.000 0.901 236 Q CB -0.538 28.158 28.738 -0.070 0.000 0.921 236 Q HN 0.476 nan 8.270 nan 0.000 0.421 237 F N 0.751 120.723 119.950 0.036 0.000 2.458 237 F HA 0.387 4.913 4.527 -0.000 0.000 0.336 237 F C 0.228 176.063 175.800 0.058 0.000 1.114 237 F CA -1.968 56.058 58.000 0.044 0.000 0.987 237 F CB 0.576 39.604 39.000 0.046 0.000 1.130 237 F HN -0.105 nan 8.300 nan 0.000 0.458 238 N N 1.001 119.874 118.700 0.289 0.000 2.240 238 N HA 0.004 4.744 4.740 -0.000 0.000 0.250 238 N C 0.191 175.836 175.510 0.226 0.000 1.316 238 N CA 0.128 53.302 53.050 0.208 0.000 0.894 238 N CB 0.248 38.819 38.487 0.141 0.000 1.101 238 N HN 0.616 nan 8.380 nan 0.000 0.491 239 D N -1.751 118.763 120.400 0.189 0.000 2.123 239 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 239 D C 1.659 178.027 176.300 0.112 0.000 0.976 239 D CA 0.989 55.098 54.000 0.181 0.000 0.831 239 D CB -0.417 40.493 40.800 0.182 0.000 0.974 239 D HN 0.682 nan 8.370 nan 0.000 0.469 240 Q N 0.429 120.283 119.800 0.089 0.000 2.096 240 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 240 Q C 2.160 178.181 176.000 0.035 0.000 0.982 240 Q CA 1.329 57.164 55.803 0.054 0.000 0.850 240 Q CB 0.119 28.886 28.738 0.048 0.000 0.901 240 Q HN 0.010 nan 8.270 nan 0.000 0.422 241 R N 0.334 120.861 120.500 0.045 0.000 2.080 241 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 241 R C 2.325 178.587 176.300 -0.063 0.000 1.137 241 R CA 1.695 57.775 56.100 -0.034 0.000 0.943 241 R CB -0.601 29.673 30.300 -0.044 0.000 0.846 241 R HN 0.344 nan 8.270 nan 0.000 0.431 242 L N 0.569 121.822 121.223 0.050 0.000 2.042 242 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 242 L C 2.417 179.319 176.870 0.053 0.000 1.076 242 L CA 1.342 56.266 54.840 0.140 0.000 0.749 242 L CB -0.620 41.594 42.059 0.257 0.000 0.893 242 L HN 0.145 nan 8.230 nan 0.000 0.432 243 K N 0.677 121.077 120.400 0.001 0.000 2.074 243 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 243 K C 1.927 178.470 176.600 -0.094 0.000 1.048 243 K CA 1.970 58.220 56.287 -0.062 0.000 0.926 243 K CB -0.399 32.087 32.500 -0.022 0.000 0.713 243 K HN 0.642 nan 8.250 nan 0.000 0.444 244 E N 0.446 120.607 120.200 -0.064 0.000 2.076 244 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 244 E C 2.203 178.693 176.600 -0.183 0.000 0.979 244 E CA 0.626 56.995 56.400 -0.052 0.000 0.807 244 E CB -0.437 29.273 29.700 0.018 0.000 0.761 244 E HN 0.196 nan 8.360 nan 0.000 0.454 245 I N 1.238 121.659 120.570 -0.249 0.000 2.208 245 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 245 I C 2.778 178.485 176.117 -0.684 0.000 1.097 245 I CA 1.283 62.233 61.300 -0.584 0.000 1.363 245 I CB -0.241 37.621 38.000 -0.230 0.000 1.051 245 I HN 0.064 nan 8.210 nan 0.000 0.413 246 R N 1.385 121.682 120.500 -0.338 0.000 2.285 246 R HA -0.115 4.225 4.340 -0.000 0.000 0.213 246 R C 2.215 178.269 176.300 -0.409 0.000 1.068 246 R CA 1.495 57.299 56.100 -0.493 0.000 1.004 246 R CB -0.507 29.372 30.300 -0.701 0.000 0.873 246 R HN 0.485 nan 8.270 nan 0.000 0.467 247 S N -1.069 114.422 115.700 -0.349 0.000 2.489 247 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 247 S C 1.362 175.835 174.600 -0.213 0.000 0.995 247 S CA 0.654 58.742 58.200 -0.187 0.000 0.934 247 S CB -0.378 62.798 63.200 -0.040 0.000 0.771 247 S HN 0.621 nan 8.310 nan 0.000 0.522 248 Y N -0.310 119.795 120.300 -0.324 0.000 2.423 248 Y HA 0.777 5.327 4.550 -0.000 0.000 0.257 248 Y C 0.448 176.090 175.900 -0.430 0.000 1.087 248 Y CA -0.828 56.866 58.100 -0.676 0.000 1.258 248 Y CB -0.009 38.147 38.460 -0.507 0.000 1.237 248 Y HN 0.343 nan 8.280 nan 0.000 0.517 249 A N 1.307 123.883 122.820 -0.408 0.000 2.319 249 A HA 0.565 4.885 4.320 -0.000 0.000 0.310 249 A C 0.200 177.717 177.584 -0.113 0.000 1.152 249 A CA -0.551 51.385 52.037 -0.168 0.000 0.783 249 A CB 0.706 19.634 19.000 -0.119 0.000 1.184 249 A HN 0.389 nan 8.150 nan 0.000 0.474 250 I N 2.339 122.856 120.570 -0.088 0.000 2.761 250 I HA 0.198 4.368 4.170 -0.000 0.000 0.261 250 I C 0.954 177.085 176.117 0.024 0.000 1.198 250 I CA 1.145 62.377 61.300 -0.113 0.000 1.482 250 I CB -0.125 37.791 38.000 -0.140 0.000 1.100 250 I HN 0.568 nan 8.210 nan 0.000 0.445 251 G N 0.174 109.005 108.800 0.051 0.000 2.498 251 G HA2 0.585 4.545 3.960 -0.000 0.000 0.312 251 G HA3 0.585 4.545 3.960 -0.000 0.000 0.312 251 G C -1.999 172.887 174.900 -0.024 0.000 1.230 251 G CA -0.496 44.623 45.100 0.031 0.000 0.968 251 G HN 0.079 nan 8.290 nan 0.000 0.481 252 L N 0.806 121.919 121.223 -0.185 0.000 2.409 252 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 252 L C 0.172 176.978 176.870 -0.107 0.000 0.980 252 L CA -0.513 54.135 54.840 -0.320 0.000 0.826 252 L CB 2.083 43.627 42.059 -0.859 0.000 1.268 252 L HN 0.669 nan 8.230 nan 0.000 0.407 253 G N 5.642 114.443 108.800 0.001 0.000 3.205 253 G HA2 0.557 4.517 3.960 -0.000 0.000 0.343 253 G HA3 0.557 4.517 3.960 -0.000 0.000 0.343 253 G C -2.941 172.096 174.900 0.229 0.000 1.305 253 G CA -0.968 44.231 45.100 0.166 0.000 1.120 253 G HN 0.422 nan 8.290 nan 0.000 0.472 254 P HA 0.217 nan 4.420 nan 0.000 0.281 254 P C -0.673 176.574 177.300 -0.088 0.000 1.264 254 P CA -0.586 62.608 63.100 0.157 0.000 0.824 254 P CB 1.897 33.610 31.700 0.023 0.000 1.092 255 D N 0.841 121.019 120.400 -0.370 0.000 2.450 255 D HA -0.097 4.543 4.640 -0.000 0.000 0.247 255 D C 1.100 177.128 176.300 -0.453 0.000 1.162 255 D CA 0.026 53.460 54.000 -0.943 0.000 0.879 255 D CB 0.355 40.827 40.800 -0.547 0.000 1.163 255 D HN 0.387 nan 8.370 nan 0.000 0.472 256 Y N 2.031 122.082 120.300 -0.415 0.000 2.315 256 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 256 Y C 2.109 177.954 175.900 -0.093 0.000 1.154 256 Y CA 1.820 59.817 58.100 -0.172 0.000 1.229 256 Y CB -1.097 37.281 38.460 -0.137 0.000 0.980 256 Y HN 0.371 nan 8.280 nan 0.000 0.540 257 T N -3.031 111.031 114.554 -0.821 0.000 2.962 257 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 257 T C 1.138 175.707 174.700 -0.219 0.000 1.088 257 T CA 1.261 63.024 62.100 -0.561 0.000 1.127 257 T CB -0.461 68.048 68.868 -0.599 0.000 0.883 257 T HN 0.442 nan 8.240 nan 0.000 0.493 258 D N 0.773 121.063 120.400 -0.184 0.000 2.355 258 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 258 D C 0.594 176.876 176.300 -0.030 0.000 1.004 258 D CA 0.103 54.040 54.000 -0.104 0.000 0.880 258 D CB 0.072 40.800 40.800 -0.120 0.000 0.911 258 D HN 0.440 nan 8.370 nan 0.000 0.528 259 L N 0.847 122.093 121.223 0.037 0.000 2.395 259 L HA 0.278 4.618 4.340 -0.000 0.000 0.269 259 L C 0.694 177.674 176.870 0.184 0.000 1.133 259 L CA -0.022 54.898 54.840 0.133 0.000 0.812 259 L CB 1.324 43.531 42.059 0.247 0.000 1.125 259 L HN -0.044 nan 8.230 nan 0.000 0.452 260 T N -2.728 111.823 114.554 -0.006 0.000 2.894 260 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 260 T C 0.442 174.706 174.700 -0.728 0.000 1.208 260 T CA -0.806 61.093 62.100 -0.334 0.000 1.016 260 T CB 1.755 70.524 68.868 -0.165 0.000 1.192 260 T HN 0.706 nan 8.240 nan 0.000 0.491 261 E N 0.677 120.104 120.200 -1.289 0.000 2.147 261 E HA -0.348 4.002 4.350 -0.000 0.000 0.199 261 E C 1.751 178.260 176.600 -0.151 0.000 1.005 261 E CA 2.482 58.452 56.400 -0.718 0.000 0.810 261 E CB -0.069 29.374 29.700 -0.428 0.000 0.736 261 E HN 0.756 nan 8.360 nan 0.000 0.460 262 Q N 0.841 120.534 119.800 -0.178 0.000 1.994 262 Q HA -0.196 4.143 4.340 -0.000 0.000 0.198 262 Q C 1.822 177.866 176.000 0.073 0.000 0.976 262 Q CA 1.864 57.630 55.803 -0.061 0.000 0.828 262 Q CB -0.828 27.860 28.738 -0.083 0.000 0.894 262 Q HN 0.345 nan 8.270 nan 0.000 0.432 263 N N 0.455 119.178 118.700 0.039 0.000 2.149 263 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 263 N C 1.453 177.042 175.510 0.132 0.000 1.019 263 N CA 2.016 55.133 53.050 0.111 0.000 0.857 263 N CB -1.141 37.379 38.487 0.055 0.000 0.997 263 N HN 0.302 nan 8.380 nan 0.000 0.426 264 T N -0.036 114.577 114.554 0.098 0.000 2.684 264 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 264 T C 1.369 176.088 174.700 0.031 0.000 1.036 264 T CA 1.789 63.939 62.100 0.084 0.000 1.148 264 T CB -0.512 68.453 68.868 0.163 0.000 0.863 264 T HN 0.390 nan 8.240 nan 0.000 0.436 265 H N -0.301 118.800 119.070 0.051 0.000 2.321 265 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 265 H C 2.233 177.644 175.328 0.139 0.000 1.087 265 H CA 1.762 57.898 56.048 0.147 0.000 1.319 265 H CB -0.447 29.493 29.762 0.296 0.000 1.379 265 H HN 0.394 nan 8.280 nan 0.000 0.501 266 H N 0.504 119.682 119.070 0.180 0.000 2.290 266 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 266 H C 2.151 177.529 175.328 0.083 0.000 1.087 266 H CA 1.830 57.956 56.048 0.129 0.000 1.291 266 H CB -0.584 29.239 29.762 0.101 0.000 1.369 266 H HN 0.256 nan 8.280 nan 0.000 0.492 267 L N -0.065 121.127 121.223 -0.052 0.000 2.012 267 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 267 L C 2.629 179.446 176.870 -0.089 0.000 1.073 267 L CA 1.471 56.288 54.840 -0.038 0.000 0.748 267 L CB -0.439 41.604 42.059 -0.026 0.000 0.891 267 L HN 0.194 nan 8.230 nan 0.000 0.431 268 K N 0.005 120.189 120.400 -0.360 0.000 2.103 268 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 268 K C 1.691 177.890 176.600 -0.668 0.000 1.048 268 K CA 1.324 57.103 56.287 -0.846 0.000 0.930 268 K CB -0.551 30.704 32.500 -2.075 0.000 0.716 268 K HN 0.382 nan 8.250 nan 0.000 0.444 269 D N 0.709 120.985 120.400 -0.207 0.000 2.144 269 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 269 D C 1.717 178.034 176.300 0.027 0.000 0.978 269 D CA 0.674 54.773 54.000 0.164 0.000 0.833 269 D CB 0.026 41.004 40.800 0.296 0.000 0.961 269 D HN 0.165 nan 8.370 nan 0.000 0.470 270 L N -0.098 121.068 121.223 -0.095 0.000 2.675 270 L HA 0.075 4.415 4.340 -0.000 0.000 0.238 270 L C 1.510 178.222 176.870 -0.262 0.000 1.155 270 L CA 0.420 55.158 54.840 -0.170 0.000 0.881 270 L CB -0.289 41.640 42.059 -0.217 0.000 1.008 270 L HN 0.127 nan 8.230 nan 0.000 0.443 271 G N -1.045 107.676 108.800 -0.132 0.000 2.176 271 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 271 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 271 G C 0.177 175.062 174.900 -0.025 0.000 0.979 271 G CA -0.444 44.671 45.100 0.025 0.000 0.641 271 G HN 0.146 nan 8.290 nan 0.000 0.530 272 F N 0.369 120.271 119.950 -0.079 0.000 2.440 272 F HA 0.648 5.174 4.527 -0.000 0.000 0.323 272 F C 1.277 176.992 175.800 -0.142 0.000 1.192 272 F CA -0.550 57.370 58.000 -0.133 0.000 1.252 272 F CB 0.602 39.507 39.000 -0.158 0.000 1.214 272 F HN -0.035 nan 8.300 nan 0.000 0.578 273 I N 2.066 122.703 120.570 0.112 0.000 2.404 273 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 273 I C -1.143 174.890 176.117 -0.140 0.000 0.992 273 I CA -0.809 60.462 61.300 -0.049 0.000 1.149 273 I CB 1.666 39.592 38.000 -0.123 0.000 1.315 273 I HN 0.064 nan 8.210 nan 0.000 0.446 274 V N 5.875 125.731 119.914 -0.097 0.000 2.417 274 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 274 V C -0.550 175.640 176.094 0.160 0.000 1.024 274 V CA -0.546 61.732 62.300 -0.037 0.000 0.861 274 V CB 1.268 33.093 31.823 0.003 0.000 0.985 274 V HN 0.669 nan 8.190 nan 0.000 0.436 275 H N 5.190 124.335 119.070 0.126 0.000 2.569 275 H HA 0.287 4.843 4.556 -0.000 0.000 0.247 275 H C -2.583 172.931 175.328 0.310 0.000 1.346 275 H CA -1.888 54.248 56.048 0.147 0.000 1.502 275 H CB 1.716 31.514 29.762 0.059 0.000 1.512 275 H HN 0.491 nan 8.280 nan 0.000 0.502 276 P HA -0.101 nan 4.420 nan 0.000 0.268 276 P C -0.806 176.708 177.300 0.357 0.000 1.208 276 P CA 0.108 63.364 63.100 0.260 0.000 0.777 276 P CB 0.872 32.679 31.700 0.179 0.000 0.875 277 Y N -2.308 118.070 120.300 0.131 0.000 2.409 277 Y HA 0.524 5.073 4.550 -0.000 0.000 0.339 277 Y C 0.193 176.102 175.900 0.015 0.000 1.033 277 Y CA -1.116 56.972 58.100 -0.021 0.000 1.094 277 Y CB 0.036 38.204 38.460 -0.487 0.000 1.210 277 Y HN 0.476 nan 8.280 nan 0.000 0.456 278 T N 1.530 116.100 114.554 0.027 0.000 3.032 278 T HA -0.098 4.252 4.350 -0.000 0.000 0.453 278 T C -0.652 173.984 174.700 -0.108 0.000 0.774 278 T CA 0.484 62.522 62.100 -0.102 0.000 2.352 278 T CB -2.397 66.387 68.868 -0.141 0.000 1.663 278 T HN 0.712 nan 8.240 nan 0.000 0.599 279 V N 3.124 122.877 119.914 -0.268 0.000 2.333 279 V HA 0.382 4.502 4.120 -0.000 0.000 0.274 279 V C 0.886 176.846 176.094 -0.224 0.000 1.028 279 V CA -0.709 61.286 62.300 -0.508 0.000 0.851 279 V CB 1.555 33.051 31.823 -0.546 0.000 1.000 279 V HN 0.667 nan 8.190 nan 0.000 0.456 280 N N 2.182 120.814 118.700 -0.113 0.000 2.171 280 N HA 0.116 4.856 4.740 -0.000 0.000 0.212 280 N C 0.078 175.596 175.510 0.014 0.000 1.184 280 N CA -0.100 53.013 53.050 0.104 0.000 0.888 280 N CB 1.073 39.754 38.487 0.322 0.000 1.038 280 N HN 0.560 nan 8.380 nan 0.000 0.517 281 E N 1.007 121.163 120.200 -0.074 0.000 2.134 281 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 281 E C 0.802 177.361 176.600 -0.069 0.000 0.959 281 E CA -0.299 56.059 56.400 -0.071 0.000 0.783 281 E CB 1.925 31.591 29.700 -0.056 0.000 1.095 281 E HN -0.031 nan 8.360 nan 0.000 0.399 282 K N 1.743 122.112 120.400 -0.052 0.000 2.089 282 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 282 K C 1.704 178.274 176.600 -0.051 0.000 1.048 282 K CA 1.667 57.931 56.287 -0.039 0.000 0.926 282 K CB -0.029 32.446 32.500 -0.042 0.000 0.714 282 K HN 0.493 nan 8.250 nan 0.000 0.448 283 A N 2.152 124.942 122.820 -0.049 0.000 1.865 283 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 283 A C 1.800 179.345 177.584 -0.065 0.000 1.191 283 A CA 2.088 54.098 52.037 -0.046 0.000 0.623 283 A CB -0.505 18.479 19.000 -0.027 0.000 0.826 283 A HN 0.271 nan 8.150 nan 0.000 0.444 284 D N -0.433 119.918 120.400 -0.082 0.000 2.117 284 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 284 D C 2.106 178.315 176.300 -0.151 0.000 0.987 284 D CA 1.540 55.466 54.000 -0.123 0.000 0.829 284 D CB -0.348 40.327 40.800 -0.208 0.000 0.961 284 D HN 0.521 nan 8.370 nan 0.000 0.460 285 M N 0.191 119.724 119.600 -0.111 0.000 2.082 285 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 285 M C 2.380 178.648 176.300 -0.053 0.000 1.069 285 M CA 1.136 56.427 55.300 -0.015 0.000 1.102 285 M CB -0.361 32.310 32.600 0.119 0.000 1.336 285 M HN 0.021 nan 8.290 nan 0.000 0.404 286 L N 0.349 121.517 121.223 -0.091 0.000 2.017 286 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 286 L C 2.595 179.389 176.870 -0.126 0.000 1.073 286 L CA 1.870 56.641 54.840 -0.115 0.000 0.745 286 L CB -0.649 41.357 42.059 -0.088 0.000 0.894 286 L HN 0.185 nan 8.230 nan 0.000 0.432 287 R N -0.535 119.870 120.500 -0.158 0.000 2.097 287 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 287 R C 2.325 178.314 176.300 -0.519 0.000 1.135 287 R CA 2.430 58.364 56.100 -0.277 0.000 0.934 287 R CB -0.596 29.533 30.300 -0.285 0.000 0.846 287 R HN 0.451 nan 8.270 nan 0.000 0.431 288 L N 0.592 121.535 121.223 -0.467 0.000 2.013 288 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 288 L C 2.245 179.089 176.870 -0.044 0.000 1.073 288 L CA 1.989 56.611 54.840 -0.363 0.000 0.753 288 L CB -0.723 41.260 42.059 -0.127 0.000 0.890 288 L HN 0.424 nan 8.230 nan 0.000 0.432 289 N N -0.271 118.428 118.700 -0.002 0.000 2.149 289 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 289 N C 1.772 177.434 175.510 0.253 0.000 1.019 289 N CA 1.051 54.178 53.050 0.128 0.000 0.857 289 N CB -0.003 38.304 38.487 -0.300 0.000 0.997 289 N HN 0.366 nan 8.380 nan 0.000 0.426 290 K N 0.096 120.576 120.400 0.135 0.000 2.097 290 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 290 K C 1.521 178.368 176.600 0.411 0.000 1.050 290 K CA 0.918 57.344 56.287 0.231 0.000 0.938 290 K CB -0.135 32.464 32.500 0.165 0.000 0.718 290 K HN 0.237 nan 8.250 nan 0.000 0.442 291 Y N 0.001 120.438 120.300 0.228 0.000 2.207 291 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 291 Y C 1.989 178.035 175.900 0.243 0.000 1.156 291 Y CA 1.378 59.640 58.100 0.270 0.000 1.182 291 Y CB -0.519 38.065 38.460 0.207 0.000 0.979 291 Y HN 0.383 nan 8.280 nan 0.000 0.521 292 G N -1.129 107.904 108.800 0.388 0.000 2.198 292 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.156 292 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.156 292 G C 0.185 175.206 174.900 0.202 0.000 1.012 292 G CA -0.104 45.163 45.100 0.279 0.000 0.692 292 G HN 0.398 nan 8.290 nan 0.000 0.492 293 V N -1.637 118.439 119.914 0.270 0.000 3.524 293 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 293 V C 0.849 177.120 176.094 0.294 0.000 1.130 293 V CA 1.138 63.586 62.300 0.248 0.000 1.225 293 V CB 0.842 32.830 31.823 0.274 0.000 1.056 293 V HN 0.136 nan 8.190 nan 0.000 0.495 294 D N 1.090 121.667 120.400 0.295 0.000 2.398 294 D HA 0.434 5.074 4.640 -0.000 0.000 0.210 294 D C 0.649 177.157 176.300 0.348 0.000 1.094 294 D CA 1.169 55.328 54.000 0.265 0.000 0.839 294 D CB 1.054 42.022 40.800 0.281 0.000 0.963 294 D HN 1.138 nan 8.370 nan 0.000 0.506 295 G N 0.356 109.376 108.800 0.367 0.000 2.359 295 G HA2 0.326 4.286 3.960 -0.000 0.000 0.293 295 G HA3 0.326 4.286 3.960 -0.000 0.000 0.293 295 G C -1.563 173.243 174.900 -0.158 0.000 1.300 295 G CA -0.231 44.950 45.100 0.134 0.000 0.888 295 G HN 0.263 nan 8.290 nan 0.000 0.541 296 V N -3.024 116.579 119.914 -0.518 0.000 3.216 296 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 296 V C -1.023 174.752 176.094 -0.532 0.000 1.286 296 V CA -1.477 60.539 62.300 -0.474 0.000 1.048 296 V CB 1.681 33.144 31.823 -0.600 0.000 1.081 296 V HN 1.003 nan 8.190 nan 0.000 0.442 297 F N 1.299 121.059 119.950 -0.316 0.000 2.394 297 F HA 0.793 5.320 4.527 -0.000 0.000 0.340 297 F C 0.715 176.341 175.800 -0.290 0.000 1.105 297 F CA 0.343 58.172 58.000 -0.284 0.000 1.124 297 F CB 1.835 40.678 39.000 -0.263 0.000 1.145 297 F HN 0.910 nan 8.300 nan 0.000 0.505 298 T N 1.863 116.378 114.554 -0.066 0.000 2.889 298 T HA 0.245 4.595 4.350 -0.000 0.000 0.315 298 T C -0.003 174.630 174.700 -0.112 0.000 1.291 298 T CA -0.841 61.199 62.100 -0.101 0.000 1.028 298 T CB 1.045 69.836 68.868 -0.127 0.000 1.235 298 T HN 0.534 nan 8.240 nan 0.000 0.491 299 N N 1.603 120.148 118.700 -0.260 0.000 2.336 299 N HA 0.178 4.918 4.740 -0.000 0.000 0.189 299 N C -0.806 174.024 175.510 -1.134 0.000 1.113 299 N CA 0.352 53.021 53.050 -0.633 0.000 0.858 299 N CB 0.144 38.176 38.487 -0.759 0.000 0.970 299 N HN 0.487 nan 8.380 nan 0.000 0.471 300 F N -0.072 119.763 119.950 -0.191 0.000 2.660 300 F HA 0.433 4.960 4.527 -0.000 0.000 0.352 300 F C 1.125 176.927 175.800 0.002 0.000 1.257 300 F CA -1.067 56.835 58.000 -0.163 0.000 1.200 300 F CB 0.538 39.460 39.000 -0.131 0.000 1.473 300 F HN -0.161 nan 8.300 nan 0.000 0.561 301 A N 0.789 123.681 122.820 0.121 0.000 1.892 301 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 301 A C 2.083 179.775 177.584 0.179 0.000 1.188 301 A CA 2.609 54.727 52.037 0.134 0.000 0.631 301 A CB -0.572 18.482 19.000 0.091 0.000 0.822 301 A HN 0.647 nan 8.150 nan 0.000 0.447 302 D N 0.045 120.570 120.400 0.208 0.000 2.104 302 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 302 D C 1.667 178.043 176.300 0.128 0.000 0.994 302 D CA 1.804 55.894 54.000 0.150 0.000 0.830 302 D CB -0.633 40.258 40.800 0.152 0.000 0.959 302 D HN 0.540 nan 8.370 nan 0.000 0.452 303 K N -0.894 119.613 120.400 0.177 0.000 2.074 303 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 303 K C 2.223 178.884 176.600 0.101 0.000 1.048 303 K CA 1.393 57.747 56.287 0.112 0.000 0.926 303 K CB -0.440 32.124 32.500 0.106 0.000 0.713 303 K HN 0.180 nan 8.250 nan 0.000 0.444 304 Y N 2.070 122.371 120.300 0.001 0.000 2.220 304 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 304 Y C 1.796 177.659 175.900 -0.061 0.000 1.129 304 Y CA 1.374 59.442 58.100 -0.052 0.000 1.161 304 Y CB 0.080 38.507 38.460 -0.055 0.000 0.997 304 Y HN -0.096 nan 8.280 nan 0.000 0.522 305 K N 0.028 120.401 120.400 -0.045 0.000 2.147 305 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 305 K C 1.919 178.428 176.600 -0.152 0.000 1.049 305 K CA 1.799 58.012 56.287 -0.123 0.000 0.936 305 K CB -0.117 32.371 32.500 -0.020 0.000 0.722 305 K HN 0.466 nan 8.250 nan 0.000 0.446 306 E N 0.332 120.472 120.200 -0.100 0.000 2.047 306 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 306 E C 1.972 178.484 176.600 -0.146 0.000 0.987 306 E CA 1.067 57.412 56.400 -0.092 0.000 0.799 306 E CB 0.022 29.694 29.700 -0.047 0.000 0.752 306 E HN 0.008 nan 8.360 nan 0.000 0.449 307 V N 1.592 121.390 119.914 -0.195 0.000 2.568 307 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 307 V C 2.114 178.000 176.094 -0.346 0.000 1.072 307 V CA 1.439 63.592 62.300 -0.244 0.000 1.084 307 V CB -0.439 31.233 31.823 -0.252 0.000 0.676 307 V HN 0.281 nan 8.190 nan 0.000 0.469 308 I N -0.371 119.933 120.570 -0.443 0.000 2.406 308 I HA -0.170 3.999 4.170 -0.000 0.000 0.249 308 I C 2.532 178.534 176.117 -0.192 0.000 1.122 308 I CA 1.275 62.327 61.300 -0.412 0.000 1.431 308 I CB -0.451 37.305 38.000 -0.407 0.000 1.087 308 I HN 0.234 nan 8.210 nan 0.000 0.424 309 K N 1.545 121.855 120.400 -0.150 0.000 2.152 309 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 309 K C 0.611 177.170 176.600 -0.069 0.000 1.048 309 K CA 1.242 57.479 56.287 -0.083 0.000 0.933 309 K CB 0.138 32.596 32.500 -0.071 0.000 0.721 309 K HN 0.377 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.147 120.200 -0.089 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 310 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440