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_H 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 0.000 176.000 176.000 -0.001 0.000 1.003 44 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 44 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 45 W N 1.106 122.323 121.300 -0.139 0.000 2.353 45 W HA 0.564 5.224 4.660 -0.000 0.000 0.377 45 W C 0.594 176.986 176.519 -0.211 0.000 1.375 45 W CA -0.627 56.622 57.345 -0.160 0.000 1.503 45 W CB 0.359 29.777 29.460 -0.070 0.000 1.345 45 W HN 0.141 nan 8.180 nan 0.000 0.683 46 H N 0.388 119.576 119.070 0.195 0.000 2.467 46 H HA 0.367 4.923 4.556 -0.000 0.000 0.331 46 H C -0.010 175.365 175.328 0.079 0.000 1.120 46 H CA 0.198 56.299 56.048 0.088 0.000 1.270 46 H CB 1.303 31.078 29.762 0.021 0.000 1.466 46 H HN 0.118 nan 8.280 nan 0.000 0.504 47 T N 0.395 115.074 114.554 0.208 0.000 2.908 47 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 47 T C 0.273 175.047 174.700 0.123 0.000 1.034 47 T CA -1.263 60.914 62.100 0.128 0.000 1.010 47 T CB 1.340 70.256 68.868 0.080 0.000 1.068 47 T HN 0.404 nan 8.240 nan 0.000 0.481 48 N N 1.282 120.059 118.700 0.129 0.000 2.167 48 N HA -0.049 4.691 4.740 -0.000 0.000 0.258 48 N C 1.214 176.797 175.510 0.120 0.000 1.241 48 N CA 0.103 53.252 53.050 0.165 0.000 0.829 48 N CB 0.469 39.074 38.487 0.198 0.000 1.072 48 N HN 0.585 nan 8.380 nan 0.000 0.466 49 L N 0.909 122.207 121.223 0.126 0.000 2.376 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 49 L C 2.205 179.112 176.870 0.062 0.000 1.133 49 L CA 0.945 55.839 54.840 0.089 0.000 0.816 49 L CB -0.688 41.425 42.059 0.091 0.000 0.933 49 L HN 0.652 nan 8.230 nan 0.000 0.449 50 T N -3.717 110.873 114.554 0.060 0.000 3.113 50 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 50 T C 1.147 175.840 174.700 -0.011 0.000 1.143 50 T CA 0.770 62.855 62.100 -0.025 0.000 1.090 50 T CB -0.267 68.554 68.868 -0.079 0.000 0.922 50 T HN 0.403 nan 8.240 nan 0.000 0.521 51 N N 0.708 119.423 118.700 0.024 0.000 2.901 51 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 51 N C -0.974 174.544 175.510 0.013 0.000 1.044 51 N CA 0.873 53.936 53.050 0.021 0.000 0.847 51 N CB -1.679 36.815 38.487 0.012 0.000 1.127 51 N HN 0.789 nan 8.380 nan 0.000 0.562 52 E N -0.293 119.918 120.200 0.020 0.000 2.266 52 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 52 E C 0.975 177.573 176.600 -0.003 0.000 1.018 52 E CA -0.753 55.658 56.400 0.019 0.000 0.840 52 E CB 1.242 30.964 29.700 0.036 0.000 1.082 52 E HN 0.202 nan 8.360 nan 0.000 0.395 53 R N 2.089 122.561 120.500 -0.048 0.000 2.073 53 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 53 R C -0.339 175.714 176.300 -0.410 0.000 1.120 53 R CA 1.449 57.414 56.100 -0.225 0.000 0.967 53 R CB 0.170 30.323 30.300 -0.246 0.000 0.862 53 R HN 0.426 nan 8.270 nan 0.000 0.436 54 F N -0.208 119.785 119.950 0.071 0.000 2.499 54 F HA 0.347 4.874 4.527 -0.000 0.000 0.333 54 F C -0.116 175.746 175.800 0.103 0.000 1.138 54 F CA -0.770 57.291 58.000 0.101 0.000 0.945 54 F CB 1.872 40.893 39.000 0.035 0.000 1.181 54 F HN -0.229 nan 8.300 nan 0.000 0.435 55 T N 1.997 116.710 114.554 0.265 0.000 2.875 55 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 55 T C -0.175 174.615 174.700 0.149 0.000 0.995 55 T CA -0.209 61.982 62.100 0.152 0.000 1.060 55 T CB 0.549 69.483 68.868 0.110 0.000 0.967 55 T HN 0.551 nan 8.240 nan 0.000 0.476 56 T N 6.295 120.929 114.554 0.133 0.000 2.853 56 T HA 0.420 4.770 4.350 -0.000 0.000 0.317 56 T C 0.139 174.820 174.700 -0.032 0.000 1.059 56 T CA -0.347 61.817 62.100 0.106 0.000 0.954 56 T CB -0.277 68.707 68.868 0.194 0.000 0.994 56 T HN 0.516 nan 8.240 nan 0.000 0.479 57 I N 2.913 123.339 120.570 -0.240 0.000 2.301 57 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 57 I C 0.919 176.934 176.117 -0.170 0.000 1.046 57 I CA -0.763 60.347 61.300 -0.317 0.000 1.282 57 I CB 0.785 38.190 38.000 -0.992 0.000 1.409 57 I HN 0.569 nan 8.210 nan 0.000 0.484 58 A N 6.505 129.302 122.820 -0.038 0.000 2.785 58 A HA 0.004 4.324 4.320 -0.000 0.000 0.294 58 A C 0.565 178.186 177.584 0.063 0.000 1.597 58 A CA -0.149 51.890 52.037 0.002 0.000 1.283 58 A CB -0.842 18.169 19.000 0.018 0.000 1.088 58 A HN 0.796 nan 8.150 nan 0.000 0.568 59 H N 2.926 121.972 119.070 -0.039 0.000 3.257 59 H HA -0.036 4.520 4.556 -0.000 0.000 0.256 59 H C 0.354 175.632 175.328 -0.083 0.000 0.885 59 H CA 0.680 56.737 56.048 0.015 0.000 1.406 59 H CB -0.092 29.670 29.762 -0.001 0.000 1.506 59 H HN 0.849 nan 8.280 nan 0.000 0.527 60 R N 2.191 122.571 120.500 -0.199 0.000 3.770 60 R HA -0.240 4.100 4.340 -0.000 0.000 0.305 60 R C 0.889 177.006 176.300 -0.305 0.000 1.184 60 R CA 0.449 56.260 56.100 -0.482 0.000 0.823 60 R CB -2.031 27.671 30.300 -0.996 0.000 1.285 60 R HN 1.082 nan 8.270 nan 0.000 0.499 61 G N -0.602 108.195 108.800 -0.005 0.000 2.508 61 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.220 61 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.220 61 G C 0.040 174.856 174.900 -0.140 0.000 1.287 61 G CA 0.087 45.192 45.100 0.009 0.000 0.916 61 G HN 0.848 nan 8.290 nan 0.000 0.574 62 A N 0.033 122.751 122.820 -0.171 0.000 3.033 62 A HA 0.625 4.945 4.320 -0.000 0.000 0.250 62 A C 1.989 179.332 177.584 -0.401 0.000 1.633 62 A CA 1.689 53.610 52.037 -0.194 0.000 1.290 62 A CB -0.707 18.270 19.000 -0.039 0.000 1.048 62 A HN 2.056 nan 8.150 nan 0.000 0.648 63 S N 0.823 116.254 115.700 -0.448 0.000 2.393 63 S HA -0.231 4.239 4.470 -0.000 0.000 0.234 63 S C 2.025 176.249 174.600 -0.626 0.000 1.064 63 S CA 2.429 60.324 58.200 -0.508 0.000 1.088 63 S CB -0.335 62.613 63.200 -0.420 0.000 0.939 63 S HN 0.867 nan 8.310 nan 0.000 0.448 64 G N -1.838 106.382 108.800 -0.967 0.000 2.534 64 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 64 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 64 G C 0.827 175.146 174.900 -0.969 0.000 1.128 64 G CA 0.739 45.098 45.100 -1.235 0.000 0.784 64 G HN 0.644 nan 8.290 nan 0.000 0.542 65 Y N -0.296 119.709 120.300 -0.492 0.000 2.444 65 Y HA 0.625 5.175 4.550 -0.000 0.000 0.252 65 Y C 1.180 176.892 175.900 -0.312 0.000 1.091 65 Y CA -0.635 57.249 58.100 -0.359 0.000 1.276 65 Y CB 0.327 38.647 38.460 -0.232 0.000 1.170 65 Y HN 0.257 nan 8.280 nan 0.000 0.517 66 A N 0.581 122.955 122.820 -0.743 0.000 2.527 66 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 66 A C -2.848 173.650 177.584 -1.809 0.000 1.117 66 A CA -2.025 49.164 52.037 -1.413 0.000 0.723 66 A CB 0.908 19.417 19.000 -0.818 0.000 1.313 66 A HN -0.181 nan 8.150 nan 0.000 0.411 67 P HA 0.097 nan 4.420 nan 0.000 0.265 67 P C -0.185 176.856 177.300 -0.432 0.000 1.222 67 P CA 0.325 62.902 63.100 -0.872 0.000 0.767 67 P CB -0.077 31.307 31.700 -0.528 0.000 0.801 68 E N 3.997 124.079 120.200 -0.198 0.000 2.565 68 E HA -0.191 4.159 4.350 -0.000 0.000 0.268 68 E C -0.188 176.224 176.600 -0.314 0.000 1.000 68 E CA -0.080 56.118 56.400 -0.337 0.000 0.964 68 E CB -0.496 29.040 29.700 -0.274 0.000 0.955 68 E HN 0.463 nan 8.360 nan 0.000 0.459 69 H N -0.134 118.712 119.070 -0.373 0.000 2.604 69 H HA -0.157 4.398 4.556 -0.000 0.000 0.321 69 H C -0.474 174.606 175.328 -0.413 0.000 1.132 69 H CA 1.387 57.191 56.048 -0.406 0.000 1.129 69 H CB -2.188 27.537 29.762 -0.063 0.000 1.526 69 H HN 0.787 nan 8.280 nan 0.000 0.415 70 T N -4.101 110.122 114.554 -0.552 0.000 2.883 70 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 70 T C 0.998 175.616 174.700 -0.135 0.000 1.158 70 T CA -0.962 60.972 62.100 -0.277 0.000 1.007 70 T CB 1.214 69.948 68.868 -0.224 0.000 1.186 70 T HN -0.140 nan 8.240 nan 0.000 0.499 71 F N 1.049 121.015 119.950 0.028 0.000 2.154 71 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 71 F C 2.581 178.442 175.800 0.102 0.000 1.087 71 F CA 1.266 59.388 58.000 0.203 0.000 1.274 71 F CB -1.368 37.735 39.000 0.172 0.000 1.009 71 F HN 0.607 nan 8.300 nan 0.000 0.485 72 Q N 0.092 119.987 119.800 0.158 0.000 2.002 72 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 72 Q C 2.562 178.522 176.000 -0.067 0.000 0.988 72 Q CA 2.244 58.068 55.803 0.034 0.000 0.843 72 Q CB -0.985 27.686 28.738 -0.112 0.000 0.908 72 Q HN 0.343 nan 8.270 nan 0.000 0.420 73 A N -0.458 122.201 122.820 -0.269 0.000 1.940 73 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 73 A C 1.776 179.268 177.584 -0.153 0.000 1.176 73 A CA 1.618 53.455 52.037 -0.332 0.000 0.631 73 A CB -0.829 17.846 19.000 -0.541 0.000 0.814 73 A HN 0.428 nan 8.150 nan 0.000 0.446 74 Y N 0.376 120.677 120.300 0.002 0.000 2.220 74 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 74 Y C 2.261 178.115 175.900 -0.077 0.000 1.129 74 Y CA 0.662 58.710 58.100 -0.087 0.000 1.161 74 Y CB -0.765 37.646 38.460 -0.081 0.000 0.997 74 Y HN 0.293 nan 8.280 nan 0.000 0.522 75 D N 0.221 120.780 120.400 0.266 0.000 2.123 75 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 75 D C 2.119 178.504 176.300 0.141 0.000 0.992 75 D CA 1.454 55.606 54.000 0.254 0.000 0.833 75 D CB -0.183 40.761 40.800 0.239 0.000 0.954 75 D HN 0.261 nan 8.370 nan 0.000 0.455 76 K N 0.649 121.105 120.400 0.094 0.000 2.002 76 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 76 K C 2.186 178.819 176.600 0.055 0.000 1.048 76 K CA 1.900 58.225 56.287 0.063 0.000 0.930 76 K CB -0.050 32.480 32.500 0.050 0.000 0.714 76 K HN 0.115 nan 8.250 nan 0.000 0.438 77 S N -0.781 114.950 115.700 0.051 0.000 2.423 77 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 77 S C 1.989 176.617 174.600 0.046 0.000 1.014 77 S CA 1.325 59.552 58.200 0.046 0.000 0.965 77 S CB -0.451 62.768 63.200 0.032 0.000 0.785 77 S HN 0.505 nan 8.310 nan 0.000 0.495 78 H N 1.727 120.751 119.070 -0.076 0.000 2.370 78 H HA 0.289 4.845 4.556 -0.000 0.000 0.304 78 H C 1.848 177.149 175.328 -0.045 0.000 1.055 78 H CA 1.758 57.737 56.048 -0.115 0.000 1.373 78 H CB -0.495 29.112 29.762 -0.259 0.000 1.423 78 H HN 0.518 nan 8.280 nan 0.000 0.533 79 N N -0.487 118.168 118.700 -0.075 0.000 2.197 79 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 79 N C 1.688 177.155 175.510 -0.072 0.000 1.030 79 N CA 0.773 53.763 53.050 -0.100 0.000 0.851 79 N CB 0.273 38.778 38.487 0.030 0.000 1.003 79 N HN 0.381 nan 8.380 nan 0.000 0.430 80 E N 1.250 121.437 120.200 -0.022 0.000 2.012 80 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 80 E C 1.738 178.325 176.600 -0.023 0.000 0.977 80 E CA 0.568 56.958 56.400 -0.016 0.000 0.832 80 E CB 0.052 29.754 29.700 0.004 0.000 0.790 80 E HN 0.172 nan 8.360 nan 0.000 0.466 81 L N 0.645 121.867 121.223 -0.001 0.000 2.456 81 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 81 L C 0.359 177.222 176.870 -0.011 0.000 1.148 81 L CA 0.551 55.398 54.840 0.012 0.000 0.825 81 L CB -0.545 41.551 42.059 0.061 0.000 0.937 81 L HN 0.205 nan 8.230 nan 0.000 0.450 82 K N 0.157 120.527 120.400 -0.050 0.000 3.419 82 K HA -0.173 4.147 4.320 -0.000 0.000 0.272 82 K C 0.209 176.779 176.600 -0.050 0.000 0.973 82 K CA 0.299 56.532 56.287 -0.090 0.000 0.749 82 K CB -1.534 30.911 32.500 -0.092 0.000 1.403 82 K HN 0.391 nan 8.250 nan 0.000 0.456 83 A N 0.481 123.290 122.820 -0.019 0.000 2.304 83 A HA 0.422 4.742 4.320 -0.000 0.000 0.271 83 A C 1.433 178.999 177.584 -0.030 0.000 1.091 83 A CA -0.065 51.973 52.037 0.002 0.000 0.812 83 A CB 0.714 19.728 19.000 0.022 0.000 1.056 83 A HN 0.328 nan 8.150 nan 0.000 0.489 84 S N -0.682 114.991 115.700 -0.045 0.000 2.356 84 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 84 S C -0.032 174.364 174.600 -0.340 0.000 1.032 84 S CA 1.474 59.568 58.200 -0.176 0.000 1.005 84 S CB -0.380 62.750 63.200 -0.116 0.000 0.867 84 S HN 0.618 nan 8.310 nan 0.000 0.449 85 Y N -0.698 119.557 120.300 -0.075 0.000 2.570 85 Y HA 0.563 5.113 4.550 -0.000 0.000 0.345 85 Y C -0.310 175.522 175.900 -0.114 0.000 1.014 85 Y CA -1.078 56.971 58.100 -0.084 0.000 1.063 85 Y CB 1.104 39.572 38.460 0.012 0.000 1.272 85 Y HN -0.059 nan 8.280 nan 0.000 0.477 86 I N 2.393 122.968 120.570 0.009 0.000 2.306 86 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 86 I C -0.183 175.989 176.117 0.091 0.000 1.036 86 I CA -0.512 60.725 61.300 -0.106 0.000 1.221 86 I CB 0.768 38.487 38.000 -0.468 0.000 1.385 86 I HN 0.485 nan 8.210 nan 0.000 0.472 87 E N 7.901 128.209 120.200 0.180 0.000 2.223 87 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 87 E C -0.959 175.863 176.600 0.371 0.000 1.046 87 E CA -0.301 56.269 56.400 0.282 0.000 0.857 87 E CB 1.069 30.935 29.700 0.276 0.000 1.055 87 E HN 0.504 nan 8.360 nan 0.000 0.409 88 I N 3.482 124.242 120.570 0.316 0.000 2.509 88 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 88 I C -0.272 175.912 176.117 0.111 0.000 1.020 88 I CA -0.858 60.587 61.300 0.243 0.000 1.088 88 I CB 1.867 39.935 38.000 0.114 0.000 1.267 88 I HN 0.209 nan 8.210 nan 0.000 0.430 89 D N 6.950 127.264 120.400 -0.143 0.000 2.256 89 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 89 D C -0.526 175.655 176.300 -0.198 0.000 1.062 89 D CA -0.244 53.680 54.000 -0.127 0.000 0.832 89 D CB 2.297 43.059 40.800 -0.063 0.000 1.135 89 D HN 0.258 nan 8.370 nan 0.000 0.484 90 L N 2.445 123.599 121.223 -0.114 0.000 2.307 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 90 L C 0.410 177.165 176.870 -0.191 0.000 1.051 90 L CA -0.533 54.219 54.840 -0.147 0.000 0.804 90 L CB 0.998 42.982 42.059 -0.125 0.000 1.197 90 L HN 0.110 nan 8.230 nan 0.000 0.431 91 Q N 2.600 122.239 119.800 -0.268 0.000 2.553 91 Q HA 0.562 4.901 4.340 -0.000 0.000 0.293 91 Q C -1.302 174.381 176.000 -0.529 0.000 1.038 91 Q CA -0.835 54.737 55.803 -0.386 0.000 0.777 91 Q CB 3.342 32.014 28.738 -0.110 0.000 1.487 91 Q HN 0.499 nan 8.270 nan 0.000 0.426 92 R N -0.086 119.996 120.500 -0.696 0.000 2.686 92 R HA 0.566 4.906 4.340 -0.000 0.000 0.283 92 R C -0.342 175.945 176.300 -0.021 0.000 0.978 92 R CA -0.206 55.682 56.100 -0.354 0.000 0.897 92 R CB 1.506 31.529 30.300 -0.461 0.000 1.192 92 R HN 0.843 nan 8.270 nan 0.000 0.457 93 T N -0.439 114.139 114.554 0.040 0.000 2.788 93 T HA 0.120 4.470 4.350 -0.000 0.000 0.280 93 T C 1.164 175.938 174.700 0.124 0.000 0.984 93 T CA -0.599 61.571 62.100 0.116 0.000 0.972 93 T CB 1.126 70.083 68.868 0.148 0.000 1.039 93 T HN 0.719 nan 8.240 nan 0.000 0.530 94 K N 0.363 120.842 120.400 0.132 0.000 2.074 94 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 94 K C 0.894 177.539 176.600 0.075 0.000 1.048 94 K CA 1.941 58.286 56.287 0.098 0.000 0.926 94 K CB -0.406 32.142 32.500 0.081 0.000 0.713 94 K HN 0.825 nan 8.250 nan 0.000 0.444 95 D N -1.066 119.388 120.400 0.091 0.000 2.434 95 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 95 D C 0.703 176.984 176.300 -0.031 0.000 1.166 95 D CA 0.440 54.473 54.000 0.056 0.000 0.830 95 D CB 0.019 40.882 40.800 0.105 0.000 0.960 95 D HN 0.366 nan 8.370 nan 0.000 0.497 96 G N 0.683 109.473 108.800 -0.017 0.000 2.179 96 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 96 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 96 G C -0.146 174.652 174.900 -0.170 0.000 1.010 96 G CA -0.144 44.904 45.100 -0.087 0.000 0.736 96 G HN 0.580 nan 8.290 nan 0.000 0.513 97 H N -0.433 118.623 119.070 -0.024 0.000 2.620 97 H HA 0.347 4.903 4.556 -0.000 0.000 0.313 97 H C 1.019 176.300 175.328 -0.077 0.000 1.075 97 H CA -0.307 55.719 56.048 -0.037 0.000 1.397 97 H CB 1.002 30.752 29.762 -0.020 0.000 1.446 97 H HN 0.161 nan 8.280 nan 0.000 0.493 98 L N 4.514 125.746 121.223 0.014 0.000 2.410 98 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 98 L C 0.480 177.331 176.870 -0.033 0.000 1.144 98 L CA -0.230 54.571 54.840 -0.066 0.000 0.863 98 L CB 0.472 42.486 42.059 -0.075 0.000 1.140 98 L HN 0.335 nan 8.230 nan 0.000 0.463 99 V N 0.772 120.639 119.914 -0.078 0.000 3.102 99 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 99 V C -0.188 175.849 176.094 -0.096 0.000 1.135 99 V CA -1.009 61.255 62.300 -0.061 0.000 1.022 99 V CB 1.829 33.617 31.823 -0.058 0.000 1.056 99 V HN 0.732 nan 8.190 nan 0.000 0.436 100 A N 3.979 126.756 122.820 -0.073 0.000 2.276 100 A HA 0.890 5.210 4.320 -0.000 0.000 0.300 100 A C -0.421 177.041 177.584 -0.203 0.000 1.235 100 A CA -0.388 51.553 52.037 -0.159 0.000 0.867 100 A CB 0.319 19.317 19.000 -0.004 0.000 1.137 100 A HN 1.486 nan 8.150 nan 0.000 0.527 101 M N 2.107 121.530 119.600 -0.295 0.000 2.389 101 M HA 0.207 4.687 4.480 -0.000 0.000 0.291 101 M C -0.229 176.029 176.300 -0.070 0.000 1.128 101 M CA -0.495 54.731 55.300 -0.122 0.000 0.942 101 M CB 1.406 33.962 32.600 -0.074 0.000 1.783 101 M HN 0.989 nan 8.290 nan 0.000 0.501 102 H N 1.717 120.803 119.070 0.026 0.000 2.307 102 H HA 0.138 4.694 4.556 -0.000 0.000 0.303 102 H C -0.271 175.064 175.328 0.013 0.000 1.073 102 H CA 2.202 58.279 56.048 0.049 0.000 1.338 102 H CB 0.464 30.279 29.762 0.089 0.000 1.389 102 H HN 0.612 nan 8.280 nan 0.000 0.503 103 D N 0.095 120.507 120.400 0.020 0.000 2.383 103 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 103 D C 0.942 177.221 176.300 -0.035 0.000 1.170 103 D CA -0.061 53.917 54.000 -0.037 0.000 0.977 103 D CB 0.677 41.474 40.800 -0.004 0.000 1.120 103 D HN 0.493 nan 8.370 nan 0.000 0.481 104 E N -0.589 119.598 120.200 -0.021 0.000 2.481 104 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 104 E C 0.258 176.873 176.600 0.026 0.000 1.047 104 E CA 0.475 56.891 56.400 0.027 0.000 0.867 104 E CB 0.149 29.847 29.700 -0.002 0.000 0.858 104 E HN 0.451 nan 8.360 nan 0.000 0.513 105 T N -1.750 112.798 114.554 -0.009 0.000 2.887 105 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 105 T C 1.012 175.678 174.700 -0.058 0.000 1.021 105 T CA -0.819 61.273 62.100 -0.014 0.000 1.000 105 T CB 2.056 70.902 68.868 -0.036 0.000 1.034 105 T HN -0.074 nan 8.240 nan 0.000 0.467 106 V N -0.112 119.763 119.914 -0.064 0.000 3.380 106 V HA 0.017 4.137 4.120 -0.000 0.000 0.268 106 V C 1.772 177.796 176.094 -0.116 0.000 1.168 106 V CA 0.711 62.932 62.300 -0.131 0.000 1.156 106 V CB -1.528 30.149 31.823 -0.242 0.000 0.785 106 V HN 0.727 nan 8.190 nan 0.000 0.487 107 N N 2.040 120.673 118.700 -0.111 0.000 2.011 107 N HA -0.249 4.491 4.740 -0.000 0.000 0.199 107 N C 1.931 177.357 175.510 -0.140 0.000 1.047 107 N CA 2.621 55.574 53.050 -0.162 0.000 0.863 107 N CB -0.562 37.730 38.487 -0.325 0.000 1.056 107 N HN 0.598 nan 8.380 nan 0.000 0.427 108 R N -0.098 120.286 120.500 -0.194 0.000 2.081 108 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 108 R C 1.067 177.045 176.300 -0.535 0.000 1.131 108 R CA 1.856 57.799 56.100 -0.262 0.000 0.960 108 R CB -0.262 29.888 30.300 -0.251 0.000 0.856 108 R HN 0.494 nan 8.270 nan 0.000 0.436 109 T N -2.599 111.558 114.554 -0.661 0.000 3.134 109 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 109 T C 0.278 174.667 174.700 -0.518 0.000 1.027 109 T CA 0.065 61.450 62.100 -1.193 0.000 0.913 109 T CB 0.371 68.644 68.868 -0.991 0.000 1.046 109 T HN 0.339 nan 8.240 nan 0.000 0.553 110 T N -0.754 113.686 114.554 -0.189 0.000 2.787 110 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 110 T C -0.204 174.547 174.700 0.085 0.000 1.221 110 T CA -0.754 61.348 62.100 0.004 0.000 1.006 110 T CB 1.282 70.115 68.868 -0.059 0.000 1.328 110 T HN 0.028 nan 8.240 nan 0.000 0.509 111 N N -0.077 118.684 118.700 0.101 0.000 2.362 111 N HA 0.275 5.015 4.740 -0.000 0.000 0.211 111 N C 0.476 176.045 175.510 0.098 0.000 1.170 111 N CA -0.317 52.797 53.050 0.106 0.000 0.828 111 N CB 0.025 38.567 38.487 0.092 0.000 1.034 111 N HN 0.915 nan 8.380 nan 0.000 0.475 112 G N -1.105 107.773 108.800 0.130 0.000 2.714 112 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 112 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 112 G C -1.590 173.546 174.900 0.393 0.000 1.308 112 G CA -0.584 44.636 45.100 0.200 0.000 0.964 112 G HN 0.337 nan 8.290 nan 0.000 0.484 113 H N -1.474 117.704 119.070 0.181 0.000 2.821 113 H HA 0.621 5.177 4.556 -0.000 0.000 0.373 113 H C 0.232 175.704 175.328 0.239 0.000 1.165 113 H CA -0.144 55.990 56.048 0.144 0.000 1.154 113 H CB 2.427 32.241 29.762 0.087 0.000 1.765 113 H HN 1.265 nan 8.280 nan 0.000 0.549 114 G N 1.559 110.505 108.800 0.243 0.000 2.423 114 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.684 114 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.684 114 G C -1.478 173.544 174.900 0.204 0.000 1.309 114 G CA -1.111 44.120 45.100 0.218 0.000 0.950 114 G HN 0.438 nan 8.290 nan 0.000 0.587 115 K N 0.359 120.853 120.400 0.157 0.000 2.270 115 K HA 0.404 4.724 4.320 -0.000 0.000 0.276 115 K C 1.678 178.414 176.600 0.228 0.000 1.023 115 K CA -0.256 56.109 56.287 0.131 0.000 0.955 115 K CB 1.996 34.540 32.500 0.073 0.000 0.975 115 K HN 0.346 nan 8.250 nan 0.000 0.471 116 V N 2.331 122.348 119.914 0.172 0.000 2.317 116 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 116 V C 2.262 178.500 176.094 0.239 0.000 1.065 116 V CA 2.363 64.766 62.300 0.172 0.000 1.049 116 V CB -0.905 30.983 31.823 0.109 0.000 0.651 116 V HN 0.913 nan 8.190 nan 0.000 0.450 117 E N -0.239 120.093 120.200 0.221 0.000 2.472 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 117 E C 1.072 177.757 176.600 0.142 0.000 1.046 117 E CA 1.162 57.680 56.400 0.196 0.000 0.871 117 E CB -0.248 29.571 29.700 0.198 0.000 0.806 117 E HN 0.559 nan 8.360 nan 0.000 0.533 118 D N -0.184 120.304 120.400 0.147 0.000 2.349 118 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 118 D C -0.506 175.766 176.300 -0.046 0.000 1.016 118 D CA 0.394 54.410 54.000 0.026 0.000 0.870 118 D CB 0.135 40.912 40.800 -0.039 0.000 0.917 118 D HN 0.232 nan 8.370 nan 0.000 0.524 119 Y N 0.605 120.929 120.300 0.039 0.000 2.361 119 Y HA 0.224 4.774 4.550 -0.000 0.000 0.332 119 Y C 1.171 177.096 175.900 0.041 0.000 1.101 119 Y CA -0.888 57.232 58.100 0.034 0.000 1.137 119 Y CB 1.280 39.757 38.460 0.029 0.000 1.207 119 Y HN -0.279 nan 8.280 nan 0.000 0.463 120 T N 0.039 114.703 114.554 0.184 0.000 2.899 120 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 120 T C 0.940 175.721 174.700 0.135 0.000 1.004 120 T CA -0.824 61.359 62.100 0.139 0.000 1.043 120 T CB 1.096 70.021 68.868 0.095 0.000 1.013 120 T HN 0.641 nan 8.240 nan 0.000 0.518 121 L N 0.827 122.112 121.223 0.104 0.000 2.051 121 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 121 L C 2.184 179.046 176.870 -0.014 0.000 1.076 121 L CA 2.047 56.883 54.840 -0.007 0.000 0.758 121 L CB -1.129 40.791 42.059 -0.232 0.000 0.890 121 L HN 0.914 nan 8.230 nan 0.000 0.433 122 D N -0.714 119.690 120.400 0.007 0.000 2.123 122 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 122 D C 1.912 178.241 176.300 0.049 0.000 0.992 122 D CA 1.649 55.657 54.000 0.014 0.000 0.833 122 D CB 0.197 41.010 40.800 0.023 0.000 0.954 122 D HN 0.619 nan 8.370 nan 0.000 0.455 123 E N 0.060 120.321 120.200 0.101 0.000 2.072 123 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 123 E C 2.189 178.905 176.600 0.193 0.000 0.982 123 E CA 0.192 56.695 56.400 0.172 0.000 0.803 123 E CB -0.082 29.758 29.700 0.232 0.000 0.755 123 E HN 0.132 nan 8.360 nan 0.000 0.453 124 L N 1.594 122.906 121.223 0.150 0.000 2.127 124 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 124 L C 1.798 178.630 176.870 -0.063 0.000 1.089 124 L CA 1.628 56.436 54.840 -0.053 0.000 0.757 124 L CB -0.069 41.942 42.059 -0.080 0.000 0.899 124 L HN -0.115 nan 8.230 nan 0.000 0.434 125 K N -0.605 119.779 120.400 -0.026 0.000 2.439 125 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 125 K C 1.859 178.451 176.600 -0.013 0.000 1.041 125 K CA 0.489 56.754 56.287 -0.037 0.000 0.970 125 K CB -0.024 32.454 32.500 -0.038 0.000 0.773 125 K HN 0.464 nan 8.250 nan 0.000 0.479 126 Q N 0.137 119.946 119.800 0.015 0.000 2.269 126 Q HA 0.117 4.457 4.340 -0.000 0.000 0.201 126 Q C 1.060 177.075 176.000 0.026 0.000 0.946 126 Q CA 0.249 56.071 55.803 0.031 0.000 0.877 126 Q CB -0.040 28.734 28.738 0.061 0.000 0.963 126 Q HN 0.288 nan 8.270 nan 0.000 0.472 127 L N 1.696 122.920 121.223 0.002 0.000 2.492 127 L HA 0.012 4.352 4.340 -0.000 0.000 0.280 127 L C 0.658 177.535 176.870 0.013 0.000 1.240 127 L CA 0.123 54.959 54.840 -0.007 0.000 0.831 127 L CB 0.120 42.126 42.059 -0.089 0.000 1.100 127 L HN 0.026 nan 8.230 nan 0.000 0.505 128 D N 0.810 121.238 120.400 0.046 0.000 2.427 128 D HA 0.328 4.968 4.640 -0.000 0.000 0.226 128 D C 0.044 176.423 176.300 0.131 0.000 1.076 128 D CA -0.335 53.716 54.000 0.085 0.000 0.849 128 D CB 1.856 42.720 40.800 0.106 0.000 1.052 128 D HN 0.565 nan 8.370 nan 0.000 0.515 129 A N 2.665 125.559 122.820 0.123 0.000 2.379 129 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 129 A C 1.333 179.142 177.584 0.375 0.000 1.272 129 A CA 0.436 52.592 52.037 0.199 0.000 0.886 129 A CB 0.417 19.459 19.000 0.070 0.000 0.962 129 A HN 0.579 nan 8.150 nan 0.000 0.504 130 G N -1.399 107.562 108.800 0.269 0.000 2.834 130 G HA2 0.101 4.061 3.960 -0.000 0.000 0.198 130 G HA3 0.101 4.061 3.960 -0.000 0.000 0.198 130 G C 1.493 176.439 174.900 0.078 0.000 1.070 130 G CA 0.990 46.167 45.100 0.128 0.000 0.771 130 G HN 0.339 nan 8.290 nan 0.000 0.601 131 S N 1.240 117.042 115.700 0.169 0.000 2.381 131 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 131 S C 2.018 176.677 174.600 0.097 0.000 1.052 131 S CA 1.925 60.210 58.200 0.141 0.000 1.068 131 S CB -0.606 62.687 63.200 0.155 0.000 0.918 131 S HN 0.753 nan 8.310 nan 0.000 0.448 132 W N 1.179 122.567 121.300 0.147 0.000 2.331 132 W HA -0.214 4.446 4.660 -0.000 0.000 0.291 132 W C 1.768 178.399 176.519 0.186 0.000 1.214 132 W CA 0.877 58.302 57.345 0.133 0.000 1.228 132 W CB -1.222 28.308 29.460 0.115 0.000 1.135 132 W HN 0.332 nan 8.180 nan 0.000 0.537 133 F N 3.327 122.473 119.950 -1.341 0.000 2.146 133 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 133 F C 2.216 177.855 175.800 -0.268 0.000 1.096 133 F CA 2.251 59.571 58.000 -1.132 0.000 1.275 133 F CB -0.824 37.553 39.000 -1.039 0.000 1.008 133 F HN -0.275 nan 8.300 nan 0.000 0.480 134 N N 0.935 119.598 118.700 -0.062 0.000 2.069 134 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 134 N C 1.914 177.357 175.510 -0.111 0.000 1.031 134 N CA 1.601 54.641 53.050 -0.017 0.000 0.852 134 N CB -0.608 37.925 38.487 0.077 0.000 1.018 134 N HN 0.379 nan 8.380 nan 0.000 0.423 135 K N 1.215 121.564 120.400 -0.085 0.000 2.097 135 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 135 K C 1.928 178.437 176.600 -0.152 0.000 1.049 135 K CA 1.188 57.434 56.287 -0.070 0.000 0.933 135 K CB 0.071 32.576 32.500 0.008 0.000 0.717 135 K HN 0.033 nan 8.250 nan 0.000 0.442 136 K N -0.740 119.509 120.400 -0.252 0.000 2.186 136 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 136 K C -0.250 175.875 176.600 -0.792 0.000 1.052 136 K CA 0.749 56.757 56.287 -0.466 0.000 0.965 136 K CB 0.299 32.524 32.500 -0.460 0.000 0.746 136 K HN 0.099 nan 8.250 nan 0.000 0.457 137 Y N -0.061 119.998 120.300 -0.403 0.000 2.562 137 Y HA 0.289 4.839 4.550 -0.000 0.000 0.363 137 Y C -2.215 173.518 175.900 -0.278 0.000 0.991 137 Y CA -2.422 55.462 58.100 -0.360 0.000 1.121 137 Y CB 1.398 39.499 38.460 -0.597 0.000 1.159 137 Y HN 0.095 nan 8.280 nan 0.000 0.651 138 P HA -0.255 nan 4.420 nan 0.000 0.217 138 P C 1.333 178.591 177.300 -0.070 0.000 1.148 138 P CA 1.753 64.807 63.100 -0.076 0.000 0.834 138 P CB 0.279 31.933 31.700 -0.077 0.000 0.783 139 K N -2.237 118.090 120.400 -0.121 0.000 2.439 139 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 139 K C 0.736 177.152 176.600 -0.305 0.000 1.041 139 K CA 1.304 57.442 56.287 -0.247 0.000 0.970 139 K CB -0.425 31.853 32.500 -0.369 0.000 0.773 139 K HN 0.143 nan 8.250 nan 0.000 0.479 140 Y N 0.461 120.828 120.300 0.112 0.000 2.527 140 Y HA 0.421 4.971 4.550 -0.000 0.000 0.247 140 Y C 0.809 176.862 175.900 0.256 0.000 1.138 140 Y CA -0.782 57.460 58.100 0.236 0.000 1.228 140 Y CB 0.252 38.962 38.460 0.417 0.000 1.252 140 Y HN 0.123 nan 8.280 nan 0.000 0.531 141 A N 1.586 124.542 122.820 0.228 0.000 2.614 141 A HA 0.255 4.575 4.320 -0.000 0.000 0.231 141 A C 0.365 177.923 177.584 -0.043 0.000 1.076 141 A CA 0.537 52.662 52.037 0.146 0.000 0.767 141 A CB 0.042 19.064 19.000 0.037 0.000 1.012 141 A HN 0.485 nan 8.150 nan 0.000 0.512 142 R N -0.044 120.320 120.500 -0.227 0.000 2.563 142 R HA 0.465 4.805 4.340 -0.000 0.000 0.262 142 R C 0.598 176.731 176.300 -0.278 0.000 1.128 142 R CA 0.091 55.922 56.100 -0.449 0.000 0.969 142 R CB 0.858 30.500 30.300 -1.096 0.000 1.251 142 R HN 1.000 nan 8.270 nan 0.000 0.442 143 A N 1.583 124.315 122.820 -0.146 0.000 1.940 143 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 143 A C 1.654 179.232 177.584 -0.011 0.000 1.176 143 A CA 2.117 54.124 52.037 -0.049 0.000 0.631 143 A CB -0.590 18.392 19.000 -0.031 0.000 0.814 143 A HN 0.826 nan 8.150 nan 0.000 0.446 144 S N -1.441 114.233 115.700 -0.044 0.000 2.447 144 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 144 S C 1.660 176.384 174.600 0.207 0.000 1.006 144 S CA 1.094 59.329 58.200 0.058 0.000 0.957 144 S CB -0.672 62.560 63.200 0.053 0.000 0.773 144 S HN 0.535 nan 8.310 nan 0.000 0.507 145 Y N 1.926 122.248 120.300 0.037 0.000 2.439 145 Y HA 0.286 4.836 4.550 -0.000 0.000 0.292 145 Y C 1.253 177.174 175.900 0.035 0.000 1.130 145 Y CA -0.565 57.549 58.100 0.024 0.000 1.254 145 Y CB -0.759 37.721 38.460 0.034 0.000 1.000 145 Y HN 0.304 nan 8.280 nan 0.000 0.554 146 K N 1.578 122.097 120.400 0.198 0.000 2.448 146 K HA -0.081 4.239 4.320 -0.000 0.000 0.278 146 K C 0.644 177.311 176.600 0.111 0.000 1.009 146 K CA 0.198 56.566 56.287 0.135 0.000 0.995 146 K CB 0.107 32.665 32.500 0.096 0.000 0.917 146 K HN 0.216 nan 8.250 nan 0.000 0.481 147 N N -0.325 118.435 118.700 0.099 0.000 2.741 147 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 147 N C -0.768 174.778 175.510 0.060 0.000 1.115 147 N CA 0.897 53.992 53.050 0.075 0.000 0.724 147 N CB -0.820 37.705 38.487 0.062 0.000 1.090 147 N HN 0.723 nan 8.380 nan 0.000 0.558 148 A N 0.238 123.098 122.820 0.067 0.000 2.445 148 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 148 A C 0.756 178.334 177.584 -0.011 0.000 1.075 148 A CA 0.380 52.432 52.037 0.024 0.000 0.777 148 A CB 0.627 19.627 19.000 -0.000 0.000 1.013 148 A HN 0.111 nan 8.150 nan 0.000 0.493 149 K N 0.798 121.150 120.400 -0.079 0.000 2.123 149 K HA 0.503 4.822 4.320 -0.000 0.000 0.248 149 K C -0.555 175.944 176.600 -0.168 0.000 0.969 149 K CA -0.806 55.411 56.287 -0.116 0.000 0.882 149 K CB 1.529 33.943 32.500 -0.144 0.000 1.080 149 K HN 0.372 nan 8.250 nan 0.000 0.441 150 V N 4.543 124.375 119.914 -0.138 0.000 2.555 150 V HA 0.171 4.291 4.120 -0.000 0.000 0.286 150 V C -1.848 174.140 176.094 -0.178 0.000 1.044 150 V CA -1.109 61.114 62.300 -0.129 0.000 1.026 150 V CB 0.895 32.651 31.823 -0.111 0.000 0.981 150 V HN 0.651 nan 8.190 nan 0.000 0.480 151 P HA 0.351 nan 4.420 nan 0.000 0.293 151 P C -0.541 176.743 177.300 -0.027 0.000 1.291 151 P CA -0.373 62.629 63.100 -0.163 0.000 0.867 151 P CB 1.636 33.268 31.700 -0.114 0.000 1.074 152 T N -0.489 114.061 114.554 -0.006 0.000 2.918 152 T HA 0.164 4.514 4.350 -0.000 0.000 0.283 152 T C 1.243 175.971 174.700 0.048 0.000 1.001 152 T CA -0.689 61.420 62.100 0.014 0.000 1.041 152 T CB 0.547 69.421 68.868 0.010 0.000 1.028 152 T HN 0.205 nan 8.240 nan 0.000 0.511 153 L N 0.916 122.150 121.223 0.018 0.000 2.079 153 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 153 L C 2.032 178.874 176.870 -0.047 0.000 1.081 153 L CA 2.090 56.921 54.840 -0.015 0.000 0.752 153 L CB -1.142 40.891 42.059 -0.042 0.000 0.896 153 L HN 0.945 nan 8.230 nan 0.000 0.433 154 D N -0.674 119.727 120.400 0.002 0.000 2.084 154 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 154 D C 2.027 178.300 176.300 -0.045 0.000 0.990 154 D CA 1.661 55.666 54.000 0.008 0.000 0.826 154 D CB 0.007 40.882 40.800 0.125 0.000 0.971 154 D HN 0.534 nan 8.370 nan 0.000 0.453 155 E N -0.171 120.065 120.200 0.060 0.000 2.085 155 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 155 E C 2.370 179.038 176.600 0.115 0.000 0.994 155 E CA 0.846 57.333 56.400 0.146 0.000 0.801 155 E CB -0.111 29.773 29.700 0.307 0.000 0.743 155 E HN 0.442 nan 8.360 nan 0.000 0.453 156 I N 1.075 121.745 120.570 0.167 0.000 2.099 156 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 156 I C 2.461 178.586 176.117 0.014 0.000 1.066 156 I CA 1.200 62.614 61.300 0.189 0.000 1.324 156 I CB -0.382 37.721 38.000 0.171 0.000 1.037 156 I HN 0.117 nan 8.210 nan 0.000 0.401 157 L N 0.279 121.356 121.223 -0.243 0.000 2.042 157 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 157 L C 2.620 179.254 176.870 -0.394 0.000 1.076 157 L CA 1.420 55.968 54.840 -0.487 0.000 0.749 157 L CB -0.711 40.782 42.059 -0.943 0.000 0.893 157 L HN 0.284 nan 8.230 nan 0.000 0.432 158 E N 0.907 120.856 120.200 -0.418 0.000 2.033 158 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 158 E C 2.284 178.783 176.600 -0.168 0.000 1.011 158 E CA 1.718 58.024 56.400 -0.156 0.000 0.815 158 E CB -0.161 29.512 29.700 -0.045 0.000 0.755 158 E HN 0.189 nan 8.360 nan 0.000 0.451 159 R N -1.334 118.970 120.500 -0.326 0.000 2.070 159 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 159 R C 1.823 177.726 176.300 -0.661 0.000 1.137 159 R CA 1.832 57.561 56.100 -0.620 0.000 0.945 159 R CB -0.359 29.266 30.300 -1.126 0.000 0.845 159 R HN 0.329 nan 8.270 nan 0.000 0.430 160 Y N -0.170 120.095 120.300 -0.058 0.000 2.490 160 Y HA 0.294 4.844 4.550 -0.000 0.000 0.281 160 Y C 1.153 177.081 175.900 0.046 0.000 1.174 160 Y CA 0.397 58.467 58.100 -0.050 0.000 1.295 160 Y CB 0.009 38.325 38.460 -0.239 0.000 1.062 160 Y HN 0.390 nan 8.280 nan 0.000 0.522 161 G N 1.512 110.392 108.800 0.134 0.000 2.888 161 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.441 161 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.441 161 G C -1.687 173.359 174.900 0.243 0.000 1.461 161 G CA -0.365 44.829 45.100 0.158 0.000 0.897 161 G HN 0.158 nan 8.290 nan 0.000 0.547 162 P HA 0.011 nan 4.420 nan 0.000 0.242 162 P C 0.801 178.167 177.300 0.110 0.000 1.197 162 P CA 0.812 64.007 63.100 0.159 0.000 0.765 162 P CB 0.099 31.864 31.700 0.109 0.000 0.936 163 N N -0.478 118.328 118.700 0.176 0.000 2.254 163 N HA 0.115 4.855 4.740 -0.000 0.000 0.190 163 N C 0.976 176.664 175.510 0.298 0.000 1.107 163 N CA 0.011 53.202 53.050 0.236 0.000 0.869 163 N CB 0.463 39.050 38.487 0.167 0.000 0.983 163 N HN 0.124 nan 8.380 nan 0.000 0.487 164 A N 0.902 123.832 122.820 0.183 0.000 2.267 164 A HA 0.404 4.724 4.320 -0.000 0.000 0.271 164 A C 0.115 177.586 177.584 -0.188 0.000 1.131 164 A CA -0.121 51.838 52.037 -0.130 0.000 0.818 164 A CB 0.322 18.988 19.000 -0.556 0.000 1.118 164 A HN 0.109 nan 8.150 nan 0.000 0.501 165 N N -0.715 117.680 118.700 -0.508 0.000 2.346 165 N HA 0.498 5.238 4.740 -0.000 0.000 0.289 165 N C -1.928 173.444 175.510 -0.231 0.000 1.027 165 N CA 0.023 52.878 53.050 -0.326 0.000 0.864 165 N CB 1.408 39.440 38.487 -0.757 0.000 1.370 165 N HN 0.538 nan 8.380 nan 0.000 0.481 166 Y N 0.491 120.974 120.300 0.306 0.000 2.429 166 Y HA 0.372 4.922 4.550 -0.000 0.000 0.342 166 Y C -0.613 175.443 175.900 0.261 0.000 1.004 166 Y CA -0.875 57.376 58.100 0.251 0.000 1.075 166 Y CB 1.812 40.328 38.460 0.093 0.000 1.214 166 Y HN 0.437 nan 8.280 nan 0.000 0.455 167 Y N 3.883 124.309 120.300 0.209 0.000 2.555 167 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 167 Y C -0.875 175.093 175.900 0.112 0.000 0.984 167 Y CA -0.726 57.394 58.100 0.034 0.000 1.298 167 Y CB 0.477 38.873 38.460 -0.107 0.000 1.094 167 Y HN 0.484 nan 8.280 nan 0.000 0.500 168 I N 3.966 124.641 120.570 0.174 0.000 2.359 168 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 168 I C -0.263 175.916 176.117 0.103 0.000 0.987 168 I CA -0.654 60.726 61.300 0.133 0.000 1.225 168 I CB 1.704 39.740 38.000 0.060 0.000 1.366 168 I HN 0.490 nan 8.210 nan 0.000 0.466 169 E N 4.783 125.043 120.200 0.100 0.000 2.166 169 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 169 E C -0.842 175.777 176.600 0.031 0.000 0.941 169 E CA -0.566 55.873 56.400 0.065 0.000 0.784 169 E CB 1.443 31.189 29.700 0.078 0.000 1.115 169 E HN 0.705 nan 8.360 nan 0.000 0.399 170 T N 1.235 115.807 114.554 0.030 0.000 2.940 170 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 170 T C -0.161 174.581 174.700 0.069 0.000 1.033 170 T CA -0.963 61.158 62.100 0.035 0.000 1.033 170 T CB 1.827 70.711 68.868 0.026 0.000 1.079 170 T HN 0.220 nan 8.240 nan 0.000 0.496 171 K N 0.589 121.048 120.400 0.098 0.000 2.583 171 K HA 0.671 4.991 4.320 -0.000 0.000 0.263 171 K C 0.263 176.917 176.600 0.089 0.000 1.038 171 K CA -0.789 55.568 56.287 0.115 0.000 1.031 171 K CB 0.427 33.028 32.500 0.168 0.000 1.399 171 K HN 0.635 nan 8.250 nan 0.000 0.531 172 S N 2.206 117.942 115.700 0.061 0.000 2.549 172 S HA 0.095 4.565 4.470 -0.000 0.000 0.279 172 S C -1.930 172.689 174.600 0.032 0.000 1.321 172 S CA -0.858 57.362 58.200 0.033 0.000 1.054 172 S CB 0.598 63.802 63.200 0.005 0.000 0.899 172 S HN 0.314 nan 8.310 nan 0.000 0.497 173 P HA -0.122 nan 4.420 nan 0.000 0.234 173 P C 0.838 178.143 177.300 0.008 0.000 1.162 173 P CA 0.801 63.911 63.100 0.017 0.000 0.759 173 P CB 0.059 31.759 31.700 -0.001 0.000 0.813 174 D N -1.665 118.731 120.400 -0.007 0.000 2.379 174 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 174 D C 1.825 178.088 176.300 -0.062 0.000 1.006 174 D CA 0.352 54.335 54.000 -0.028 0.000 0.893 174 D CB -0.816 39.963 40.800 -0.034 0.000 1.019 174 D HN 0.042 nan 8.370 nan 0.000 0.503 175 V N -0.400 119.462 119.914 -0.087 0.000 2.358 175 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 175 V C 0.079 175.973 176.094 -0.335 0.000 1.047 175 V CA 1.162 63.320 62.300 -0.237 0.000 1.035 175 V CB -0.479 31.183 31.823 -0.269 0.000 0.658 175 V HN 0.167 nan 8.190 nan 0.000 0.452 176 Y N 0.608 120.898 120.300 -0.017 0.000 2.535 176 Y HA 0.501 5.051 4.550 -0.000 0.000 0.351 176 Y C -2.518 173.371 175.900 -0.019 0.000 1.050 176 Y CA -3.188 54.901 58.100 -0.017 0.000 1.168 176 Y CB 0.408 38.858 38.460 -0.017 0.000 1.116 176 Y HN 0.248 nan 8.280 nan 0.000 0.654 177 P HA 0.094 nan 4.420 nan 0.000 0.258 177 P C 1.006 178.334 177.300 0.047 0.000 1.172 177 P CA 1.819 64.951 63.100 0.052 0.000 0.762 177 P CB 0.550 32.265 31.700 0.024 0.000 0.764 178 G N 3.198 112.014 108.800 0.028 0.000 2.213 178 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.226 178 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.226 178 G C 0.945 175.845 174.900 0.001 0.000 0.992 178 G CA 0.315 45.419 45.100 0.008 0.000 0.632 178 G HN 0.522 nan 8.290 nan 0.000 0.511 179 M N 0.509 120.120 119.600 0.018 0.000 2.110 179 M HA -0.114 4.366 4.480 -0.000 0.000 0.257 179 M C 2.361 178.649 176.300 -0.019 0.000 1.071 179 M CA 3.066 58.360 55.300 -0.011 0.000 1.096 179 M CB -0.208 32.400 32.600 0.013 0.000 1.300 179 M HN 0.307 nan 8.290 nan 0.000 0.411 180 E N 0.462 120.659 120.200 -0.005 0.000 2.049 180 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 180 E C 1.785 178.374 176.600 -0.019 0.000 1.007 180 E CA 2.120 58.513 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 0.559 nan 8.360 nan 0.000 0.450 181 E N 0.619 120.807 120.200 -0.019 0.000 2.097 181 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 181 E C 2.098 178.680 176.600 -0.029 0.000 1.000 181 E CA 1.395 57.781 56.400 -0.024 0.000 0.804 181 E CB -0.147 29.539 29.700 -0.024 0.000 0.740 181 E HN 0.339 nan 8.360 nan 0.000 0.454 182 Q N -0.412 119.368 119.800 -0.032 0.000 2.046 182 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 182 Q C 2.221 178.198 176.000 -0.037 0.000 0.975 182 Q CA 1.008 56.787 55.803 -0.040 0.000 0.836 182 Q CB -0.220 28.488 28.738 -0.050 0.000 0.896 182 Q HN 0.221 nan 8.270 nan 0.000 0.428 183 L N 0.947 122.148 121.223 -0.037 0.000 1.989 183 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 183 L C 1.983 178.834 176.870 -0.031 0.000 1.071 183 L CA 1.764 56.582 54.840 -0.036 0.000 0.749 183 L CB -0.679 41.360 42.059 -0.033 0.000 0.890 183 L HN 0.208 nan 8.230 nan 0.000 0.431 184 L N -0.557 120.650 121.223 -0.026 0.000 2.042 184 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 184 L C 2.690 179.542 176.870 -0.030 0.000 1.076 184 L CA 1.300 56.126 54.840 -0.023 0.000 0.749 184 L CB -1.025 41.022 42.059 -0.020 0.000 0.893 184 L HN 0.445 nan 8.230 nan 0.000 0.432 185 A N -1.036 121.764 122.820 -0.034 0.000 1.902 185 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 185 A C 2.547 180.102 177.584 -0.048 0.000 1.181 185 A CA 2.123 54.134 52.037 -0.043 0.000 0.623 185 A CB -0.685 18.289 19.000 -0.042 0.000 0.818 185 A HN 0.349 nan 8.150 nan 0.000 0.443 186 S N -0.566 115.118 115.700 -0.026 0.000 2.356 186 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 186 S C 1.931 176.555 174.600 0.040 0.000 1.032 186 S CA 1.392 59.602 58.200 0.016 0.000 1.005 186 S CB -0.482 62.731 63.200 0.022 0.000 0.867 186 S HN 0.493 nan 8.310 nan 0.000 0.449 187 L N 1.278 122.494 121.223 -0.011 0.000 2.012 187 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 187 L C 2.696 179.543 176.870 -0.039 0.000 1.073 187 L CA 1.761 56.586 54.840 -0.025 0.000 0.748 187 L CB -0.511 41.530 42.059 -0.030 0.000 0.891 187 L HN 0.345 nan 8.230 nan 0.000 0.431 188 K N 0.777 121.141 120.400 -0.060 0.000 2.057 188 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 188 K C 2.250 178.723 176.600 -0.212 0.000 1.049 188 K CA 1.625 57.856 56.287 -0.093 0.000 0.931 188 K CB -0.060 32.398 32.500 -0.069 0.000 0.714 188 K HN 0.123 nan 8.250 nan 0.000 0.440 189 K N -0.004 120.250 120.400 -0.242 0.000 2.074 189 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 189 K C 1.124 177.278 176.600 -0.744 0.000 1.048 189 K CA 1.533 57.561 56.287 -0.432 0.000 0.926 189 K CB -0.130 32.126 32.500 -0.408 0.000 0.713 189 K HN 0.381 nan 8.250 nan 0.000 0.444 190 H N -0.078 118.786 119.070 -0.343 0.000 2.592 190 H HA 0.041 4.597 4.556 -0.000 0.000 0.291 190 H C -0.265 174.930 175.328 -0.222 0.000 1.052 190 H CA 0.428 56.297 56.048 -0.298 0.000 1.175 190 H CB -0.040 29.628 29.762 -0.156 0.000 1.378 190 H HN 0.383 nan 8.280 nan 0.000 0.576 191 H N -0.868 118.204 119.070 0.003 0.000 2.921 191 H HA -0.170 4.386 4.556 -0.000 0.000 0.281 191 H C 1.197 176.524 175.328 -0.002 0.000 1.165 191 H CA 0.636 56.680 56.048 -0.006 0.000 1.151 191 H CB -1.802 27.953 29.762 -0.011 0.000 1.311 191 H HN 0.402 nan 8.280 nan 0.000 0.361 192 L N 0.256 121.514 121.223 0.060 0.000 2.592 192 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 192 L C 2.230 179.130 176.870 0.052 0.000 1.127 192 L CA 0.227 55.100 54.840 0.056 0.000 0.884 192 L CB 0.165 42.250 42.059 0.044 0.000 1.065 192 L HN 0.159 nan 8.230 nan 0.000 0.457 193 L N -0.398 120.847 121.223 0.036 0.000 2.585 193 L HA 0.064 4.404 4.340 -0.000 0.000 0.226 193 L C 0.777 177.675 176.870 0.047 0.000 1.113 193 L CA -0.291 54.574 54.840 0.041 0.000 0.876 193 L CB -0.200 41.873 42.059 0.024 0.000 1.072 193 L HN 0.315 nan 8.230 nan 0.000 0.468 194 N N 0.631 119.357 118.700 0.043 0.000 2.412 194 N HA -0.143 4.597 4.740 -0.000 0.000 0.258 194 N C 0.741 176.263 175.510 0.020 0.000 1.236 194 N CA 0.453 53.522 53.050 0.031 0.000 0.882 194 N CB 0.527 39.030 38.487 0.026 0.000 1.066 194 N HN -0.019 nan 8.380 nan 0.000 0.465 195 N N 2.481 121.180 118.700 -0.001 0.000 2.132 195 N HA -0.226 4.513 4.740 -0.000 0.000 0.191 195 N C 1.217 176.716 175.510 -0.018 0.000 1.015 195 N CA 1.078 54.104 53.050 -0.040 0.000 0.864 195 N CB -0.227 38.196 38.487 -0.107 0.000 1.006 195 N HN 0.620 nan 8.380 nan 0.000 0.430 196 N N 0.603 119.300 118.700 -0.006 0.000 2.025 196 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 196 N C 1.227 176.766 175.510 0.048 0.000 1.044 196 N CA 1.149 54.206 53.050 0.011 0.000 0.851 196 N CB 0.101 38.588 38.487 -0.000 0.000 1.036 196 N HN 0.133 nan 8.380 nan 0.000 0.422 197 K N 1.222 121.635 120.400 0.022 0.000 2.103 197 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 197 K C 2.238 178.952 176.600 0.190 0.000 1.048 197 K CA 0.595 56.907 56.287 0.041 0.000 0.930 197 K CB -0.663 31.787 32.500 -0.084 0.000 0.716 197 K HN 0.347 nan 8.250 nan 0.000 0.444 198 L N 1.245 122.536 121.223 0.114 0.000 2.046 198 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 198 L C 2.123 179.056 176.870 0.106 0.000 1.077 198 L CA 1.462 56.372 54.840 0.116 0.000 0.747 198 L CB -0.366 41.742 42.059 0.081 0.000 0.896 198 L HN 0.270 nan 8.230 nan 0.000 0.432 199 K N -1.243 119.203 120.400 0.076 0.000 2.487 199 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 199 K C 0.791 177.441 176.600 0.082 0.000 1.027 199 K CA 0.344 56.668 56.287 0.061 0.000 1.054 199 K CB -0.061 32.453 32.500 0.024 0.000 0.824 199 K HN 0.185 nan 8.250 nan 0.000 0.510 200 N N 0.881 119.659 118.700 0.131 0.000 2.230 200 N HA 0.051 4.791 4.740 -0.000 0.000 0.202 200 N C 0.628 176.163 175.510 0.042 0.000 1.119 200 N CA 0.729 53.848 53.050 0.114 0.000 0.851 200 N CB 1.186 39.799 38.487 0.209 0.000 0.990 200 N HN 0.495 nan 8.380 nan 0.000 0.497 201 G N 0.543 109.403 108.800 0.101 0.000 2.148 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 201 G C 0.738 175.720 174.900 0.135 0.000 0.981 201 G CA 0.209 45.386 45.100 0.127 0.000 0.670 201 G HN 0.492 nan 8.290 nan 0.000 0.528 202 H N -1.023 118.131 119.070 0.139 0.000 2.518 202 H HA 0.159 4.715 4.556 -0.000 0.000 0.289 202 H C 0.785 176.279 175.328 0.276 0.000 1.051 202 H CA 1.683 57.830 56.048 0.166 0.000 1.280 202 H CB 0.401 30.250 29.762 0.145 0.000 1.380 202 H HN 0.334 nan 8.280 nan 0.000 0.566 203 V N 2.094 122.198 119.914 0.316 0.000 2.686 203 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 203 V C -0.409 175.722 176.094 0.061 0.000 1.065 203 V CA -0.580 61.850 62.300 0.216 0.000 0.894 203 V CB 2.566 34.480 31.823 0.152 0.000 1.004 203 V HN 0.114 nan 8.190 nan 0.000 0.424 204 M N 5.883 125.413 119.600 -0.116 0.000 2.124 204 M HA 0.544 5.024 4.480 -0.000 0.000 0.280 204 M C -1.036 175.024 176.300 -0.400 0.000 0.954 204 M CA -0.130 54.917 55.300 -0.422 0.000 0.958 204 M CB 1.893 33.843 32.600 -1.083 0.000 1.611 204 M HN 0.436 nan 8.290 nan 0.000 0.449 205 I N 4.048 124.496 120.570 -0.203 0.000 2.331 205 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 205 I C 0.325 176.388 176.117 -0.090 0.000 0.998 205 I CA -0.417 60.821 61.300 -0.103 0.000 1.267 205 I CB 1.403 39.383 38.000 -0.033 0.000 1.386 205 I HN 0.632 nan 8.210 nan 0.000 0.476 206 Q N 5.162 124.946 119.800 -0.026 0.000 2.387 206 Q HA 0.802 5.142 4.340 -0.000 0.000 0.273 206 Q C -1.055 174.930 176.000 -0.026 0.000 1.089 206 Q CA -0.771 55.038 55.803 0.010 0.000 0.824 206 Q CB 2.726 31.566 28.738 0.169 0.000 1.367 206 Q HN 0.522 nan 8.270 nan 0.000 0.443 207 S N 0.288 115.932 115.700 -0.094 0.000 2.597 207 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 207 S C -1.159 173.344 174.600 -0.161 0.000 1.132 207 S CA -0.574 57.573 58.200 -0.088 0.000 0.835 207 S CB 0.771 63.976 63.200 0.009 0.000 1.092 207 S HN 0.635 nan 8.310 nan 0.000 0.457 208 F N 1.788 121.740 119.950 0.004 0.000 2.569 208 F HA 0.317 4.844 4.527 0.000 0.000 0.295 208 F C 1.784 177.600 175.800 0.027 0.000 1.115 208 F CA 0.485 58.493 58.000 0.013 0.000 1.450 208 F CB 0.304 39.302 39.000 -0.004 0.000 1.107 208 F HN 0.476 nan 8.300 nan 0.000 0.563 209 S N 0.794 116.602 115.700 0.181 0.000 2.405 209 S HA 0.037 4.507 4.470 -0.000 0.000 0.291 209 S C 1.091 175.719 174.600 0.048 0.000 1.137 209 S CA -0.602 57.658 58.200 0.100 0.000 1.061 209 S CB -0.017 63.225 63.200 0.070 0.000 1.001 209 S HN 0.207 nan 8.310 nan 0.000 0.507 210 D N 3.649 124.072 120.400 0.039 0.000 2.182 210 D HA -0.135 4.504 4.640 -0.000 0.000 0.201 210 D C 1.476 177.685 176.300 -0.151 0.000 0.986 210 D CA 1.063 55.047 54.000 -0.027 0.000 0.847 210 D CB 0.192 40.995 40.800 0.004 0.000 0.942 210 D HN 0.631 nan 8.370 nan 0.000 0.467 211 E N 0.828 120.979 120.200 -0.082 0.000 2.051 211 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 211 E C 2.034 178.583 176.600 -0.085 0.000 0.991 211 E CA 0.812 57.158 56.400 -0.090 0.000 0.799 211 E CB -0.333 29.340 29.700 -0.044 0.000 0.748 211 E HN -0.005 nan 8.360 nan 0.000 0.449 212 S N -0.822 114.851 115.700 -0.045 0.000 2.356 212 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 212 S C 1.919 176.493 174.600 -0.043 0.000 1.032 212 S CA 1.147 59.332 58.200 -0.026 0.000 1.005 212 S CB -0.286 62.919 63.200 0.009 0.000 0.867 212 S HN 0.281 nan 8.310 nan 0.000 0.449 213 L N 0.963 122.150 121.223 -0.059 0.000 2.017 213 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 213 L C 2.741 179.533 176.870 -0.130 0.000 1.073 213 L CA 1.357 56.167 54.840 -0.050 0.000 0.745 213 L CB -0.522 41.554 42.059 0.029 0.000 0.894 213 L HN 0.263 nan 8.230 nan 0.000 0.432 214 K N 0.302 120.504 120.400 -0.330 0.000 2.097 214 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 214 K C 2.136 178.672 176.600 -0.107 0.000 1.049 214 K CA 1.239 57.332 56.287 -0.323 0.000 0.933 214 K CB -0.134 32.110 32.500 -0.427 0.000 0.717 214 K HN 0.248 nan 8.250 nan 0.000 0.442 215 K N 1.435 121.781 120.400 -0.089 0.000 2.026 215 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 215 K C 2.068 178.651 176.600 -0.028 0.000 1.048 215 K CA 1.111 57.368 56.287 -0.050 0.000 0.929 215 K CB -0.045 32.430 32.500 -0.042 0.000 0.713 215 K HN 0.038 nan 8.250 nan 0.000 0.439 216 I N 0.292 120.855 120.570 -0.011 0.000 2.252 216 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 216 I C 2.454 178.588 176.117 0.030 0.000 1.102 216 I CA 1.364 62.669 61.300 0.008 0.000 1.385 216 I CB -0.432 37.582 38.000 0.023 0.000 1.064 216 I HN 0.338 nan 8.210 nan 0.000 0.414 217 H N 1.321 120.365 119.070 -0.043 0.000 2.387 217 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 217 H C 2.367 177.666 175.328 -0.049 0.000 1.099 217 H CA 1.758 57.790 56.048 -0.027 0.000 1.315 217 H CB 0.043 29.809 29.762 0.006 0.000 1.380 217 H HN 0.100 nan 8.280 nan 0.000 0.513 218 R N -0.355 120.097 120.500 -0.079 0.000 2.066 218 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 218 R C 2.481 178.698 176.300 -0.139 0.000 1.131 218 R CA 1.580 57.604 56.100 -0.127 0.000 0.955 218 R CB -0.176 30.085 30.300 -0.065 0.000 0.851 218 R HN 0.474 nan 8.270 nan 0.000 0.432 219 Q N 0.093 119.835 119.800 -0.096 0.000 2.167 219 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 219 Q C -0.179 175.757 176.000 -0.106 0.000 0.970 219 Q CA 0.980 56.733 55.803 -0.084 0.000 0.855 219 Q CB 0.360 29.066 28.738 -0.053 0.000 0.911 219 Q HN 0.037 nan 8.270 nan 0.000 0.438 220 N N -0.348 118.273 118.700 -0.131 0.000 2.747 220 N HA 0.025 4.765 4.740 -0.000 0.000 0.262 220 N C -0.559 174.828 175.510 -0.205 0.000 1.261 220 N CA -0.092 52.868 53.050 -0.150 0.000 0.809 220 N CB 0.927 39.379 38.487 -0.057 0.000 1.450 220 N HN 0.227 nan 8.380 nan 0.000 0.560 221 K N 1.069 121.229 120.400 -0.400 0.000 2.442 221 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 221 K C 0.363 176.885 176.600 -0.130 0.000 1.044 221 K CA 1.134 57.138 56.287 -0.472 0.000 0.948 221 K CB -0.108 32.062 32.500 -0.550 0.000 0.762 221 K HN 0.546 nan 8.250 nan 0.000 0.472 222 H N 0.218 119.283 119.070 -0.009 0.000 2.548 222 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 222 H C -0.212 175.143 175.328 0.045 0.000 0.969 222 H CA -0.565 55.499 56.048 0.026 0.000 1.155 222 H CB 0.622 30.391 29.762 0.013 0.000 1.394 222 H HN -0.088 nan 8.280 nan 0.000 0.570 223 V N 3.456 123.461 119.914 0.152 0.000 2.432 223 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 223 V C -2.026 174.127 176.094 0.097 0.000 1.046 223 V CA -1.893 60.472 62.300 0.107 0.000 0.945 223 V CB 1.059 32.925 31.823 0.072 0.000 0.992 223 V HN 0.067 nan 8.190 nan 0.000 0.471 224 P HA 0.196 nan 4.420 nan 0.000 0.264 224 P C -0.737 176.555 177.300 -0.013 0.000 1.193 224 P CA 0.277 63.388 63.100 0.019 0.000 0.763 224 P CB 0.380 32.078 31.700 -0.004 0.000 0.810 225 L N 3.199 124.420 121.223 -0.004 0.000 2.346 225 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 225 L C -0.438 176.419 176.870 -0.021 0.000 1.007 225 L CA -1.119 53.720 54.840 -0.001 0.000 0.818 225 L CB 2.159 44.261 42.059 0.072 0.000 1.284 225 L HN 0.029 nan 8.230 nan 0.000 0.424 226 V N 1.932 121.830 119.914 -0.026 0.000 2.483 226 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 226 V C -0.260 175.829 176.094 -0.009 0.000 1.027 226 V CA -0.826 61.469 62.300 -0.009 0.000 0.855 226 V CB 1.843 33.692 31.823 0.044 0.000 0.995 226 V HN 0.607 nan 8.190 nan 0.000 0.424 227 K N 5.618 126.001 120.400 -0.028 0.000 2.285 227 K HA 0.477 4.797 4.320 -0.000 0.000 0.286 227 K C -0.858 175.672 176.600 -0.116 0.000 1.072 227 K CA 0.007 56.269 56.287 -0.042 0.000 0.913 227 K CB 0.442 32.922 32.500 -0.032 0.000 1.067 227 K HN 0.634 nan 8.250 nan 0.000 0.479 228 L N 5.214 126.272 121.223 -0.276 0.000 2.281 228 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 228 L C -0.393 176.373 176.870 -0.173 0.000 1.074 228 L CA -1.062 53.442 54.840 -0.559 0.000 0.817 228 L CB 1.212 42.283 42.059 -1.647 0.000 1.168 228 L HN 0.378 nan 8.230 nan 0.000 0.434 229 V N 2.559 122.553 119.914 0.133 0.000 2.539 229 V HA 0.241 4.361 4.120 -0.000 0.000 0.292 229 V C 0.230 176.650 176.094 0.543 0.000 1.045 229 V CA -0.643 61.870 62.300 0.356 0.000 0.945 229 V CB 1.918 33.882 31.823 0.236 0.000 0.993 229 V HN 0.661 nan 8.190 nan 0.000 0.464 230 D N 1.803 122.466 120.400 0.440 0.000 2.423 230 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 230 D C -0.015 176.381 176.300 0.160 0.000 1.174 230 D CA -0.618 53.576 54.000 0.323 0.000 1.008 230 D CB 1.211 42.076 40.800 0.108 0.000 1.101 230 D HN 0.436 nan 8.370 nan 0.000 0.516 231 K N -0.029 120.428 120.400 0.096 0.000 2.419 231 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 231 K C 0.697 177.273 176.600 -0.041 0.000 1.056 231 K CA 0.925 57.205 56.287 -0.012 0.000 1.035 231 K CB -0.220 32.263 32.500 -0.027 0.000 0.921 231 K HN 0.544 nan 8.250 nan 0.000 0.472 232 G N 3.537 112.291 108.800 -0.077 0.000 2.284 232 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G C 0.987 175.818 174.900 -0.116 0.000 1.012 232 G CA 0.513 45.561 45.100 -0.088 0.000 0.618 232 G HN 0.696 nan 8.290 nan 0.000 0.521 233 E N 0.138 120.277 120.200 -0.103 0.000 2.204 233 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 233 E C 2.440 178.739 176.600 -0.502 0.000 0.990 233 E CA 1.351 57.651 56.400 -0.166 0.000 0.821 233 E CB -0.167 29.533 29.700 -0.001 0.000 0.750 233 E HN 0.597 nan 8.360 nan 0.000 0.477 234 L N 1.249 122.219 121.223 -0.421 0.000 2.013 234 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 234 L C 2.046 178.566 176.870 -0.584 0.000 1.073 234 L CA 2.001 56.498 54.840 -0.571 0.000 0.753 234 L CB -0.700 41.211 42.059 -0.246 0.000 0.890 234 L HN 0.118 nan 8.230 nan 0.000 0.432 235 Q N -0.296 119.309 119.800 -0.324 0.000 2.030 235 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 235 Q C 2.201 178.075 176.000 -0.211 0.000 0.986 235 Q CA 2.054 57.736 55.803 -0.202 0.000 0.843 235 Q CB -0.626 28.038 28.738 -0.123 0.000 0.904 235 Q HN 0.617 nan 8.270 nan 0.000 0.420 236 Q N -0.203 119.461 119.800 -0.228 0.000 2.268 236 Q HA -0.181 4.159 4.340 -0.000 0.000 0.213 236 Q C -0.200 175.804 176.000 0.006 0.000 0.995 236 Q CA 1.234 56.969 55.803 -0.112 0.000 0.901 236 Q CB -0.538 28.154 28.738 -0.077 0.000 0.921 236 Q HN 0.479 nan 8.270 nan 0.000 0.421 237 F N 0.765 120.737 119.950 0.036 0.000 2.458 237 F HA 0.386 4.913 4.527 -0.000 0.000 0.336 237 F C 0.227 176.062 175.800 0.058 0.000 1.114 237 F CA -1.970 56.057 58.000 0.045 0.000 0.987 237 F CB 0.573 39.601 39.000 0.046 0.000 1.130 237 F HN -0.105 nan 8.300 nan 0.000 0.458 238 N N 1.018 119.891 118.700 0.288 0.000 2.240 238 N HA 0.001 4.741 4.740 -0.000 0.000 0.250 238 N C 0.194 175.839 175.510 0.225 0.000 1.316 238 N CA 0.132 53.307 53.050 0.207 0.000 0.894 238 N CB 0.248 38.820 38.487 0.140 0.000 1.101 238 N HN 0.615 nan 8.380 nan 0.000 0.491 239 D N -1.761 118.752 120.400 0.188 0.000 2.123 239 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 239 D C 1.656 178.022 176.300 0.110 0.000 0.976 239 D CA 0.989 55.096 54.000 0.179 0.000 0.831 239 D CB -0.413 40.495 40.800 0.181 0.000 0.974 239 D HN 0.683 nan 8.370 nan 0.000 0.469 240 Q N 0.409 120.261 119.800 0.087 0.000 2.084 240 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 240 Q C 2.150 178.170 176.000 0.034 0.000 0.978 240 Q CA 1.291 57.126 55.803 0.052 0.000 0.844 240 Q CB 0.128 28.895 28.738 0.048 0.000 0.898 240 Q HN 0.006 nan 8.270 nan 0.000 0.426 241 R N 0.347 120.874 120.500 0.044 0.000 2.070 241 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 241 R C 2.318 178.579 176.300 -0.065 0.000 1.137 241 R CA 1.673 57.753 56.100 -0.034 0.000 0.945 241 R CB -0.609 29.668 30.300 -0.039 0.000 0.845 241 R HN 0.340 nan 8.270 nan 0.000 0.430 242 L N 0.589 121.839 121.223 0.046 0.000 2.042 242 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 242 L C 2.410 179.309 176.870 0.048 0.000 1.076 242 L CA 1.341 56.261 54.840 0.134 0.000 0.749 242 L CB -0.617 41.593 42.059 0.252 0.000 0.893 242 L HN 0.144 nan 8.230 nan 0.000 0.432 243 K N 0.673 121.071 120.400 -0.003 0.000 2.074 243 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 243 K C 1.926 178.467 176.600 -0.100 0.000 1.048 243 K CA 1.980 58.227 56.287 -0.066 0.000 0.926 243 K CB -0.403 32.081 32.500 -0.026 0.000 0.713 243 K HN 0.642 nan 8.250 nan 0.000 0.444 244 E N 0.433 120.591 120.200 -0.070 0.000 2.112 244 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 244 E C 2.206 178.686 176.600 -0.199 0.000 0.979 244 E CA 0.607 56.970 56.400 -0.061 0.000 0.814 244 E CB -0.432 29.275 29.700 0.013 0.000 0.762 244 E HN 0.194 nan 8.360 nan 0.000 0.460 245 I N 1.257 121.670 120.570 -0.261 0.000 2.208 245 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 245 I C 2.787 178.482 176.117 -0.703 0.000 1.097 245 I CA 1.313 62.255 61.300 -0.596 0.000 1.363 245 I CB -0.248 37.610 38.000 -0.236 0.000 1.051 245 I HN 0.068 nan 8.210 nan 0.000 0.413 246 R N 1.398 121.692 120.500 -0.344 0.000 2.293 246 R HA -0.119 4.221 4.340 -0.000 0.000 0.219 246 R C 2.218 178.269 176.300 -0.416 0.000 1.091 246 R CA 1.513 57.316 56.100 -0.494 0.000 1.004 246 R CB -0.511 29.364 30.300 -0.708 0.000 0.865 246 R HN 0.489 nan 8.270 nan 0.000 0.469 247 S N -1.065 114.416 115.700 -0.364 0.000 2.489 247 S HA -0.096 4.373 4.470 -0.000 0.000 0.228 247 S C 1.349 175.808 174.600 -0.235 0.000 0.995 247 S CA 0.660 58.738 58.200 -0.203 0.000 0.934 247 S CB -0.375 62.792 63.200 -0.054 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.332 119.770 120.300 -0.330 0.000 2.425 248 Y HA 0.778 5.328 4.550 -0.000 0.000 0.261 248 Y C 0.431 176.075 175.900 -0.427 0.000 1.084 248 Y CA -0.862 56.830 58.100 -0.680 0.000 1.248 248 Y CB -0.018 38.130 38.460 -0.521 0.000 1.270 248 Y HN 0.346 nan 8.280 nan 0.000 0.524 249 A N 1.266 123.844 122.820 -0.403 0.000 2.330 249 A HA 0.573 4.892 4.320 -0.000 0.000 0.313 249 A C 0.192 177.712 177.584 -0.107 0.000 1.124 249 A CA -0.547 51.394 52.037 -0.160 0.000 0.774 249 A CB 0.752 19.686 19.000 -0.110 0.000 1.198 249 A HN 0.378 nan 8.150 nan 0.000 0.465 250 I N 2.340 122.861 120.570 -0.081 0.000 2.617 250 I HA 0.203 4.373 4.170 -0.000 0.000 0.256 250 I C 0.972 177.108 176.117 0.032 0.000 1.167 250 I CA 1.169 62.405 61.300 -0.106 0.000 1.469 250 I CB -0.114 37.804 38.000 -0.136 0.000 1.098 250 I HN 0.572 nan 8.210 nan 0.000 0.436 251 G N 0.218 109.048 108.800 0.050 0.000 2.473 251 G HA2 0.583 4.543 3.960 -0.000 0.000 0.321 251 G HA3 0.583 4.543 3.960 -0.000 0.000 0.321 251 G C -1.980 172.901 174.900 -0.031 0.000 1.200 251 G CA -0.483 44.632 45.100 0.024 0.000 0.963 251 G HN 0.083 nan 8.290 nan 0.000 0.483 252 L N 0.831 121.941 121.223 -0.188 0.000 2.409 252 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 252 L C 0.165 176.971 176.870 -0.106 0.000 0.980 252 L CA -0.512 54.136 54.840 -0.319 0.000 0.826 252 L CB 2.082 43.628 42.059 -0.856 0.000 1.268 252 L HN 0.665 nan 8.230 nan 0.000 0.407 253 G N 5.633 114.433 108.800 -0.000 0.000 3.205 253 G HA2 0.563 4.523 3.960 -0.000 0.000 0.343 253 G HA3 0.563 4.523 3.960 -0.000 0.000 0.343 253 G C -2.955 172.080 174.900 0.224 0.000 1.305 253 G CA -0.971 44.227 45.100 0.164 0.000 1.120 253 G HN 0.420 nan 8.290 nan 0.000 0.472 254 P HA 0.220 nan 4.420 nan 0.000 0.281 254 P C -0.666 176.576 177.300 -0.097 0.000 1.264 254 P CA -0.593 62.598 63.100 0.153 0.000 0.824 254 P CB 1.936 33.650 31.700 0.023 0.000 1.092 255 D N 0.997 121.173 120.400 -0.373 0.000 2.450 255 D HA -0.105 4.535 4.640 -0.000 0.000 0.247 255 D C 1.106 177.134 176.300 -0.454 0.000 1.162 255 D CA 0.056 53.489 54.000 -0.944 0.000 0.879 255 D CB 0.346 40.821 40.800 -0.542 0.000 1.163 255 D HN 0.390 nan 8.370 nan 0.000 0.472 256 Y N 2.042 122.093 120.300 -0.415 0.000 2.298 256 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 256 Y C 2.113 177.957 175.900 -0.092 0.000 1.164 256 Y CA 1.832 59.828 58.100 -0.172 0.000 1.229 256 Y CB -1.114 37.264 38.460 -0.137 0.000 0.977 256 Y HN 0.373 nan 8.280 nan 0.000 0.538 257 T N -3.025 111.041 114.554 -0.814 0.000 2.962 257 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 257 T C 1.145 175.716 174.700 -0.215 0.000 1.088 257 T CA 1.266 63.035 62.100 -0.553 0.000 1.127 257 T CB -0.466 68.044 68.868 -0.597 0.000 0.883 257 T HN 0.444 nan 8.240 nan 0.000 0.493 258 D N 0.773 121.064 120.400 -0.181 0.000 2.355 258 D HA 0.224 4.864 4.640 -0.000 0.000 0.218 258 D C 0.588 176.872 176.300 -0.027 0.000 1.004 258 D CA 0.102 54.041 54.000 -0.101 0.000 0.880 258 D CB 0.073 40.802 40.800 -0.118 0.000 0.911 258 D HN 0.442 nan 8.370 nan 0.000 0.528 259 L N 0.839 122.087 121.223 0.041 0.000 2.395 259 L HA 0.276 4.615 4.340 -0.000 0.000 0.269 259 L C 0.699 177.685 176.870 0.193 0.000 1.133 259 L CA -0.022 54.901 54.840 0.138 0.000 0.812 259 L CB 1.328 43.539 42.059 0.253 0.000 1.125 259 L HN -0.046 nan 8.230 nan 0.000 0.452 260 T N -2.717 111.838 114.554 0.002 0.000 2.894 260 T HA 0.166 4.516 4.350 -0.000 0.000 0.309 260 T C 0.447 174.698 174.700 -0.748 0.000 1.208 260 T CA -0.805 61.093 62.100 -0.336 0.000 1.016 260 T CB 1.758 70.528 68.868 -0.164 0.000 1.192 260 T HN 0.708 nan 8.240 nan 0.000 0.491 261 E N 0.701 120.105 120.200 -1.327 0.000 2.147 261 E HA -0.352 3.998 4.350 -0.000 0.000 0.199 261 E C 1.754 178.261 176.600 -0.153 0.000 1.005 261 E CA 2.504 58.464 56.400 -0.734 0.000 0.810 261 E CB -0.072 29.367 29.700 -0.434 0.000 0.736 261 E HN 0.759 nan 8.360 nan 0.000 0.460 262 Q N 0.870 120.563 119.800 -0.179 0.000 1.990 262 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 262 Q C 1.826 177.870 176.000 0.073 0.000 0.980 262 Q CA 1.886 57.653 55.803 -0.060 0.000 0.832 262 Q CB -0.848 27.840 28.738 -0.083 0.000 0.897 262 Q HN 0.349 nan 8.270 nan 0.000 0.427 263 N N 0.443 119.166 118.700 0.039 0.000 2.149 263 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 263 N C 1.452 177.042 175.510 0.132 0.000 1.019 263 N CA 2.025 55.142 53.050 0.112 0.000 0.857 263 N CB -1.141 37.380 38.487 0.056 0.000 0.997 263 N HN 0.309 nan 8.380 nan 0.000 0.426 264 T N -0.032 114.581 114.554 0.098 0.000 2.684 264 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 264 T C 1.372 176.091 174.700 0.031 0.000 1.036 264 T CA 1.798 63.948 62.100 0.084 0.000 1.148 264 T CB -0.519 68.447 68.868 0.163 0.000 0.863 264 T HN 0.389 nan 8.240 nan 0.000 0.436 265 H N -0.292 118.808 119.070 0.049 0.000 2.321 265 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 265 H C 2.231 177.640 175.328 0.135 0.000 1.087 265 H CA 1.769 57.903 56.048 0.143 0.000 1.319 265 H CB -0.453 29.485 29.762 0.294 0.000 1.379 265 H HN 0.396 nan 8.280 nan 0.000 0.501 266 H N 0.499 119.676 119.070 0.177 0.000 2.290 266 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 266 H C 2.156 177.532 175.328 0.081 0.000 1.087 266 H CA 1.828 57.952 56.048 0.128 0.000 1.291 266 H CB -0.588 29.234 29.762 0.100 0.000 1.369 266 H HN 0.257 nan 8.280 nan 0.000 0.492 267 L N -0.056 121.136 121.223 -0.052 0.000 2.012 267 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 267 L C 2.633 179.447 176.870 -0.092 0.000 1.073 267 L CA 1.501 56.317 54.840 -0.041 0.000 0.748 267 L CB -0.444 41.599 42.059 -0.028 0.000 0.891 267 L HN 0.196 nan 8.230 nan 0.000 0.431 268 K N -0.006 120.175 120.400 -0.364 0.000 2.103 268 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 268 K C 1.694 177.889 176.600 -0.675 0.000 1.048 268 K CA 1.332 57.107 56.287 -0.854 0.000 0.930 268 K CB -0.562 30.689 32.500 -2.082 0.000 0.716 268 K HN 0.384 nan 8.250 nan 0.000 0.444 269 D N 0.693 120.965 120.400 -0.213 0.000 2.144 269 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 269 D C 1.718 178.032 176.300 0.023 0.000 0.978 269 D CA 0.675 54.769 54.000 0.157 0.000 0.833 269 D CB 0.025 40.999 40.800 0.290 0.000 0.961 269 D HN 0.164 nan 8.370 nan 0.000 0.470 270 L N -0.090 121.074 121.223 -0.099 0.000 2.675 270 L HA 0.074 4.414 4.340 -0.000 0.000 0.238 270 L C 1.498 178.208 176.870 -0.267 0.000 1.155 270 L CA 0.421 55.156 54.840 -0.175 0.000 0.881 270 L CB -0.293 41.633 42.059 -0.222 0.000 1.008 270 L HN 0.127 nan 8.230 nan 0.000 0.443 271 G N -1.054 107.665 108.800 -0.135 0.000 2.176 271 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 271 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 271 G C 0.167 175.045 174.900 -0.037 0.000 0.979 271 G CA -0.447 44.665 45.100 0.020 0.000 0.641 271 G HN 0.146 nan 8.290 nan 0.000 0.530 272 F N 0.337 120.236 119.950 -0.084 0.000 2.403 272 F HA 0.655 5.182 4.527 -0.000 0.000 0.320 272 F C 1.262 176.974 175.800 -0.146 0.000 1.176 272 F CA -0.609 57.309 58.000 -0.137 0.000 1.206 272 F CB 0.631 39.534 39.000 -0.161 0.000 1.235 272 F HN -0.037 nan 8.300 nan 0.000 0.565 273 I N 2.113 122.747 120.570 0.107 0.000 2.378 273 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 273 I C -1.140 174.886 176.117 -0.151 0.000 0.992 273 I CA -0.793 60.473 61.300 -0.056 0.000 1.154 273 I CB 1.631 39.553 38.000 -0.130 0.000 1.315 273 I HN 0.064 nan 8.210 nan 0.000 0.448 274 V N 5.980 125.830 119.914 -0.107 0.000 2.417 274 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 274 V C -0.534 175.651 176.094 0.152 0.000 1.024 274 V CA -0.538 61.735 62.300 -0.045 0.000 0.861 274 V CB 1.222 33.044 31.823 -0.002 0.000 0.985 274 V HN 0.664 nan 8.190 nan 0.000 0.436 275 H N 5.307 124.452 119.070 0.125 0.000 2.569 275 H HA 0.290 4.846 4.556 -0.000 0.000 0.247 275 H C -2.573 172.941 175.328 0.309 0.000 1.346 275 H CA -1.912 54.224 56.048 0.147 0.000 1.502 275 H CB 1.695 31.494 29.762 0.061 0.000 1.512 275 H HN 0.490 nan 8.280 nan 0.000 0.502 276 P HA -0.098 nan 4.420 nan 0.000 0.269 276 P C -0.815 176.700 177.300 0.357 0.000 1.215 276 P CA 0.079 63.334 63.100 0.258 0.000 0.780 276 P CB 0.875 32.682 31.700 0.178 0.000 0.898 277 Y N -2.262 118.117 120.300 0.132 0.000 2.409 277 Y HA 0.524 5.074 4.550 -0.000 0.000 0.339 277 Y C 0.192 176.101 175.900 0.016 0.000 1.033 277 Y CA -1.106 56.982 58.100 -0.020 0.000 1.094 277 Y CB 0.037 38.203 38.460 -0.491 0.000 1.210 277 Y HN 0.481 nan 8.280 nan 0.000 0.456 278 T N 1.549 116.120 114.554 0.029 0.000 3.318 278 T HA -0.099 4.251 4.350 -0.000 0.000 0.428 278 T C -0.656 173.981 174.700 -0.105 0.000 0.768 278 T CA 0.469 62.506 62.100 -0.104 0.000 2.218 278 T CB -2.416 66.363 68.868 -0.148 0.000 1.689 278 T HN 0.713 nan 8.240 nan 0.000 0.671 279 V N 3.125 122.880 119.914 -0.265 0.000 2.333 279 V HA 0.372 4.492 4.120 -0.000 0.000 0.274 279 V C 0.909 176.870 176.094 -0.222 0.000 1.028 279 V CA -0.708 61.288 62.300 -0.508 0.000 0.851 279 V CB 1.533 33.027 31.823 -0.549 0.000 1.000 279 V HN 0.664 nan 8.190 nan 0.000 0.456 280 N N 2.165 120.799 118.700 -0.109 0.000 2.171 280 N HA 0.110 4.850 4.740 -0.000 0.000 0.212 280 N C 0.110 175.631 175.510 0.019 0.000 1.184 280 N CA -0.089 53.028 53.050 0.110 0.000 0.888 280 N CB 1.047 39.734 38.487 0.334 0.000 1.038 280 N HN 0.558 nan 8.380 nan 0.000 0.517 281 E N 1.075 121.232 120.200 -0.072 0.000 2.134 281 E HA 0.213 4.563 4.350 -0.000 0.000 0.278 281 E C 0.819 177.378 176.600 -0.069 0.000 0.959 281 E CA -0.284 56.074 56.400 -0.070 0.000 0.783 281 E CB 1.872 31.539 29.700 -0.056 0.000 1.095 281 E HN -0.024 nan 8.360 nan 0.000 0.399 282 K N 1.778 122.147 120.400 -0.051 0.000 2.089 282 K HA -0.253 4.067 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 1.676 57.939 56.287 -0.040 0.000 0.926 282 K CB -0.034 32.441 32.500 -0.042 0.000 0.714 282 K HN 0.493 nan 8.250 nan 0.000 0.448 283 A N 2.164 124.954 122.820 -0.050 0.000 1.865 283 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 283 A C 1.804 179.349 177.584 -0.066 0.000 1.191 283 A CA 2.098 54.108 52.037 -0.046 0.000 0.623 283 A CB -0.520 18.464 19.000 -0.027 0.000 0.826 283 A HN 0.273 nan 8.150 nan 0.000 0.444 284 D N -0.427 119.923 120.400 -0.083 0.000 2.117 284 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 284 D C 2.097 178.306 176.300 -0.153 0.000 0.987 284 D CA 1.572 55.496 54.000 -0.126 0.000 0.829 284 D CB -0.351 40.321 40.800 -0.213 0.000 0.961 284 D HN 0.527 nan 8.370 nan 0.000 0.460 285 M N 0.173 119.706 119.600 -0.112 0.000 2.082 285 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 285 M C 2.373 178.642 176.300 -0.052 0.000 1.069 285 M CA 1.131 56.422 55.300 -0.015 0.000 1.102 285 M CB -0.347 32.325 32.600 0.120 0.000 1.336 285 M HN 0.019 nan 8.290 nan 0.000 0.404 286 L N 0.327 121.495 121.223 -0.092 0.000 2.017 286 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 286 L C 2.591 179.386 176.870 -0.125 0.000 1.073 286 L CA 1.856 56.626 54.840 -0.116 0.000 0.745 286 L CB -0.635 41.370 42.059 -0.089 0.000 0.894 286 L HN 0.183 nan 8.230 nan 0.000 0.432 287 R N -0.520 119.886 120.500 -0.157 0.000 2.097 287 R HA -0.203 4.136 4.340 -0.000 0.000 0.236 287 R C 2.325 178.318 176.300 -0.511 0.000 1.135 287 R CA 2.419 58.355 56.100 -0.272 0.000 0.934 287 R CB -0.597 29.534 30.300 -0.281 0.000 0.846 287 R HN 0.449 nan 8.270 nan 0.000 0.431 288 L N 0.618 121.563 121.223 -0.464 0.000 2.013 288 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 288 L C 2.246 179.093 176.870 -0.038 0.000 1.073 288 L CA 1.989 56.612 54.840 -0.361 0.000 0.753 288 L CB -0.727 41.256 42.059 -0.126 0.000 0.890 288 L HN 0.425 nan 8.230 nan 0.000 0.432 289 N N -0.244 118.459 118.700 0.004 0.000 2.149 289 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 289 N C 1.768 177.431 175.510 0.254 0.000 1.019 289 N CA 1.086 54.216 53.050 0.134 0.000 0.857 289 N CB -0.013 38.299 38.487 -0.292 0.000 0.997 289 N HN 0.368 nan 8.380 nan 0.000 0.426 290 K N 0.077 120.558 120.400 0.136 0.000 2.097 290 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 290 K C 1.513 178.360 176.600 0.412 0.000 1.050 290 K CA 0.913 57.339 56.287 0.232 0.000 0.938 290 K CB -0.130 32.470 32.500 0.166 0.000 0.718 290 K HN 0.242 nan 8.250 nan 0.000 0.442 291 Y N 0.000 120.438 120.300 0.229 0.000 2.207 291 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 291 Y C 1.989 178.036 175.900 0.246 0.000 1.156 291 Y CA 1.357 59.618 58.100 0.270 0.000 1.182 291 Y CB -0.465 38.119 38.460 0.207 0.000 0.979 291 Y HN 0.375 nan 8.280 nan 0.000 0.521 292 G N -1.104 107.930 108.800 0.391 0.000 2.234 292 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.153 292 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.153 292 G C 0.162 175.182 174.900 0.201 0.000 1.013 292 G CA -0.111 45.157 45.100 0.280 0.000 0.712 292 G HN 0.389 nan 8.290 nan 0.000 0.491 293 V N -1.606 118.470 119.914 0.270 0.000 3.484 293 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 293 V C 0.845 177.114 176.094 0.291 0.000 1.116 293 V CA 1.106 63.555 62.300 0.248 0.000 1.187 293 V CB 0.879 32.866 31.823 0.274 0.000 1.062 293 V HN 0.135 nan 8.190 nan 0.000 0.489 294 D N 1.213 121.786 120.400 0.288 0.000 2.398 294 D HA 0.430 5.069 4.640 -0.000 0.000 0.210 294 D C 0.658 177.165 176.300 0.345 0.000 1.094 294 D CA 1.181 55.334 54.000 0.255 0.000 0.839 294 D CB 1.058 42.021 40.800 0.273 0.000 0.963 294 D HN 1.131 nan 8.370 nan 0.000 0.506 295 G N 0.338 109.360 108.800 0.370 0.000 2.359 295 G HA2 0.327 4.286 3.960 -0.000 0.000 0.293 295 G HA3 0.327 4.286 3.960 -0.000 0.000 0.293 295 G C -1.571 173.236 174.900 -0.154 0.000 1.300 295 G CA -0.228 44.958 45.100 0.143 0.000 0.888 295 G HN 0.261 nan 8.290 nan 0.000 0.541 296 V N -3.048 116.555 119.914 -0.519 0.000 3.216 296 V HA 0.870 4.990 4.120 -0.000 0.000 0.302 296 V C -1.024 174.745 176.094 -0.543 0.000 1.286 296 V CA -1.472 60.539 62.300 -0.483 0.000 1.048 296 V CB 1.674 33.133 31.823 -0.607 0.000 1.081 296 V HN 1.001 nan 8.190 nan 0.000 0.442 297 F N 1.347 121.107 119.950 -0.316 0.000 2.404 297 F HA 0.785 5.312 4.527 0.000 0.000 0.345 297 F C 0.729 176.356 175.800 -0.288 0.000 1.110 297 F CA 0.375 58.206 58.000 -0.282 0.000 1.130 297 F CB 1.801 40.647 39.000 -0.257 0.000 1.129 297 F HN 0.906 nan 8.300 nan 0.000 0.500 298 T N 1.957 116.468 114.554 -0.071 0.000 2.889 298 T HA 0.246 4.596 4.350 -0.000 0.000 0.315 298 T C 0.056 174.686 174.700 -0.116 0.000 1.291 298 T CA -0.840 61.198 62.100 -0.104 0.000 1.028 298 T CB 1.039 69.830 68.868 -0.127 0.000 1.235 298 T HN 0.532 nan 8.240 nan 0.000 0.491 299 N N 1.616 120.158 118.700 -0.264 0.000 2.336 299 N HA 0.169 4.909 4.740 -0.000 0.000 0.189 299 N C -0.780 174.048 175.510 -1.137 0.000 1.113 299 N CA 0.378 53.045 53.050 -0.638 0.000 0.858 299 N CB 0.139 38.171 38.487 -0.758 0.000 0.970 299 N HN 0.489 nan 8.380 nan 0.000 0.471 300 F N -0.052 119.780 119.950 -0.196 0.000 2.686 300 F HA 0.437 4.964 4.527 -0.000 0.000 0.365 300 F C 1.123 176.923 175.800 -0.001 0.000 1.196 300 F CA -1.078 56.820 58.000 -0.170 0.000 1.198 300 F CB 0.565 39.486 39.000 -0.132 0.000 1.454 300 F HN -0.162 nan 8.300 nan 0.000 0.539 301 A N 0.869 123.759 122.820 0.117 0.000 1.892 301 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 301 A C 2.085 179.775 177.584 0.177 0.000 1.188 301 A CA 2.595 54.711 52.037 0.132 0.000 0.631 301 A CB -0.580 18.474 19.000 0.090 0.000 0.822 301 A HN 0.648 nan 8.150 nan 0.000 0.447 302 D N 0.068 120.592 120.400 0.206 0.000 2.104 302 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 302 D C 1.665 178.042 176.300 0.128 0.000 0.994 302 D CA 1.818 55.908 54.000 0.150 0.000 0.830 302 D CB -0.637 40.255 40.800 0.153 0.000 0.959 302 D HN 0.544 nan 8.370 nan 0.000 0.452 303 K N -0.883 119.624 120.400 0.178 0.000 2.074 303 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 303 K C 2.236 178.897 176.600 0.102 0.000 1.048 303 K CA 1.405 57.760 56.287 0.114 0.000 0.926 303 K CB -0.443 32.122 32.500 0.109 0.000 0.713 303 K HN 0.180 nan 8.250 nan 0.000 0.444 304 Y N 2.078 122.379 120.300 0.002 0.000 2.220 304 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 304 Y C 1.808 177.672 175.900 -0.059 0.000 1.129 304 Y CA 1.387 59.456 58.100 -0.051 0.000 1.161 304 Y CB 0.073 38.501 38.460 -0.053 0.000 0.997 304 Y HN -0.093 nan 8.280 nan 0.000 0.522 305 K N 0.040 120.417 120.400 -0.038 0.000 2.147 305 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 305 K C 1.922 178.432 176.600 -0.150 0.000 1.049 305 K CA 1.836 58.052 56.287 -0.119 0.000 0.936 305 K CB -0.129 32.360 32.500 -0.019 0.000 0.722 305 K HN 0.469 nan 8.250 nan 0.000 0.446 306 E N 0.348 120.489 120.200 -0.098 0.000 2.047 306 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 306 E C 1.979 178.491 176.600 -0.146 0.000 0.987 306 E CA 1.107 57.452 56.400 -0.091 0.000 0.799 306 E CB 0.004 29.676 29.700 -0.047 0.000 0.752 306 E HN 0.010 nan 8.360 nan 0.000 0.449 307 V N 1.604 121.401 119.914 -0.194 0.000 2.568 307 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 307 V C 2.114 178.000 176.094 -0.347 0.000 1.072 307 V CA 1.444 63.597 62.300 -0.244 0.000 1.084 307 V CB -0.453 31.217 31.823 -0.254 0.000 0.676 307 V HN 0.281 nan 8.190 nan 0.000 0.469 308 I N -0.381 119.925 120.570 -0.441 0.000 2.333 308 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 308 I C 2.531 178.532 176.117 -0.194 0.000 1.106 308 I CA 1.266 62.319 61.300 -0.413 0.000 1.411 308 I CB -0.451 37.306 38.000 -0.405 0.000 1.082 308 I HN 0.233 nan 8.210 nan 0.000 0.420 309 K N 1.551 121.861 120.400 -0.150 0.000 2.152 309 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 309 K C 0.604 177.162 176.600 -0.069 0.000 1.048 309 K CA 1.244 57.480 56.287 -0.084 0.000 0.933 309 K CB 0.136 32.594 32.500 -0.070 0.000 0.721 309 K HN 0.379 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.146 120.200 -0.090 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 310 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440