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 3m83_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMAFFDLPLE ELKKYRPERY EEKDFDEFWE ETLAESEKFP LDPVFERMES DATA SEQUENCE HLKTVEAYDV TFSGYRGQRI KGWLLVPKLE EEKLPCVVQY IGYNGGRGFP DATA SEQUENCE HDWLFWPSMG YICFVMDTRG QGSGWLKGDT PDYPEGPVDP QYPGFMTRGI DATA SEQUENCE LDPRTYYYRR VFTDAVRAVE AAASFPQVDQ ERIVIAGGXQ GGGIALAVSA DATA SEQUENCE LSKKAKALLC DVPFLCHFRR AVQLVDTHPY AEITNFLKTH RDKEEIVFRT DATA SEQUENCE LSYFDGVNFA ARAKIPALFS VGLMDNICPP STVFAAYNYY AGPKEIRIYP DATA SEQUENCE YNNHEGGGSF QAVEQVKFLK KLFEK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.366 175.328 0.063 0.000 0.993 0 H CA 0.000 56.080 56.048 0.054 0.000 1.023 0 H CB 0.000 29.799 29.762 0.061 0.000 1.292 1 M N 2.338 122.143 119.600 0.342 0.000 2.185 1 M HA 0.414 4.889 4.480 -0.009 0.000 0.357 1 M C 0.361 176.881 176.300 0.366 0.000 1.260 1 M CA -0.148 55.316 55.300 0.274 0.000 1.124 1 M CB 0.352 33.086 32.600 0.222 0.000 1.600 1 M HN 0.707 nan 8.290 nan 0.000 0.467 2 A N 4.711 127.723 122.820 0.320 0.000 2.407 2 A HA 0.245 4.559 4.320 -0.009 0.000 0.248 2 A C -0.265 177.523 177.584 0.340 0.000 1.082 2 A CA -0.447 51.777 52.037 0.312 0.000 0.785 2 A CB -0.097 19.045 19.000 0.236 0.000 1.020 2 A HN 0.743 nan 8.150 nan 0.000 0.489 3 F N 2.730 122.791 119.950 0.185 0.000 2.572 3 F HA 0.443 4.964 4.527 -0.010 0.000 0.370 3 F C -0.341 175.614 175.800 0.258 0.000 1.103 3 F CA 0.217 58.308 58.000 0.152 0.000 1.286 3 F CB 0.086 39.120 39.000 0.057 0.000 1.105 3 F HN 0.517 nan 8.300 nan 0.000 0.583 4 F N 4.428 123.749 119.950 -1.048 0.000 2.628 4 F HA 0.481 5.002 4.527 -0.009 0.000 0.309 4 F C -1.550 173.664 175.800 -0.976 0.000 1.108 4 F CA -1.255 56.257 58.000 -0.814 0.000 0.971 4 F CB 0.668 39.464 39.000 -0.340 0.000 1.279 4 F HN 0.398 nan 8.300 nan 0.000 0.441 5 D N 1.728 121.712 120.400 -0.693 0.000 2.624 5 D HA 0.520 5.154 4.640 -0.009 0.000 0.257 5 D C -0.240 175.923 176.300 -0.227 0.000 1.167 5 D CA -0.565 53.140 54.000 -0.491 0.000 1.086 5 D CB 1.622 42.306 40.800 -0.192 0.000 1.210 5 D HN 0.732 nan 8.370 nan 0.000 0.631 6 L N 1.276 122.369 121.223 -0.216 0.000 2.506 6 L HA 0.136 4.471 4.340 -0.009 0.000 0.281 6 L C -1.743 175.047 176.870 -0.133 0.000 1.228 6 L CA -1.134 53.601 54.840 -0.175 0.000 0.850 6 L CB -0.244 41.649 42.059 -0.276 0.000 1.110 6 L HN 0.277 nan 8.230 nan 0.000 0.496 7 P HA -0.052 nan 4.420 nan 0.000 0.268 7 P C 0.477 177.682 177.300 -0.159 0.000 1.208 7 P CA -0.414 62.627 63.100 -0.099 0.000 0.777 7 P CB 0.568 32.222 31.700 -0.076 0.000 0.875 8 L N 3.158 124.287 121.223 -0.158 0.000 2.043 8 L HA -0.247 4.088 4.340 -0.009 0.000 0.212 8 L C 2.490 179.221 176.870 -0.233 0.000 1.075 8 L CA 2.796 57.501 54.840 -0.225 0.000 0.752 8 L CB -1.790 40.177 42.059 -0.155 0.000 0.891 8 L HN 0.516 nan 8.230 nan 0.000 0.432 9 E N -0.486 119.626 120.200 -0.146 0.000 2.110 9 E HA -0.253 4.092 4.350 -0.009 0.000 0.193 9 E C 1.968 178.497 176.600 -0.119 0.000 0.988 9 E CA 1.590 57.923 56.400 -0.112 0.000 0.804 9 E CB -0.771 28.886 29.700 -0.072 0.000 0.745 9 E HN 0.785 nan 8.360 nan 0.000 0.458 10 E N -0.143 119.978 120.200 -0.131 0.000 2.072 10 E HA 0.005 4.349 4.350 -0.009 0.000 0.190 10 E C 2.379 178.888 176.600 -0.151 0.000 0.982 10 E CA 0.795 57.127 56.400 -0.114 0.000 0.803 10 E CB -0.174 29.458 29.700 -0.112 0.000 0.755 10 E HN 0.474 nan 8.360 nan 0.000 0.453 11 L N 1.205 122.246 121.223 -0.303 0.000 2.043 11 L HA -0.252 4.083 4.340 -0.009 0.000 0.212 11 L C 2.383 178.956 176.870 -0.495 0.000 1.075 11 L CA 1.419 55.955 54.840 -0.507 0.000 0.752 11 L CB -0.372 41.101 42.059 -0.978 0.000 0.891 11 L HN 0.056 nan 8.230 nan 0.000 0.432 12 K N -0.054 120.090 120.400 -0.428 0.000 2.280 12 K HA -0.150 4.165 4.320 -0.009 0.000 0.202 12 K C 1.472 178.083 176.600 0.018 0.000 1.047 12 K CA 1.075 57.287 56.287 -0.124 0.000 0.942 12 K CB 0.057 32.514 32.500 -0.071 0.000 0.739 12 K HN 0.323 nan 8.250 nan 0.000 0.457 13 K N -0.472 119.926 120.400 -0.003 0.000 2.387 13 K HA 0.035 4.349 4.320 -0.009 0.000 0.203 13 K C -0.534 176.098 176.600 0.053 0.000 1.030 13 K CA -0.316 55.979 56.287 0.013 0.000 1.099 13 K CB 0.473 32.972 32.500 -0.001 0.000 0.863 13 K HN -0.010 nan 8.250 nan 0.000 0.529 14 Y N 2.732 123.001 120.300 -0.053 0.000 2.584 14 Y HA 0.069 4.612 4.550 -0.011 0.000 0.351 14 Y C -0.497 175.379 175.900 -0.040 0.000 1.030 14 Y CA -0.312 57.774 58.100 -0.023 0.000 1.332 14 Y CB 0.189 38.654 38.460 0.010 0.000 1.148 14 Y HN -0.139 nan 8.280 nan 0.000 0.528 15 R N 7.629 127.901 120.500 -0.380 0.000 2.585 15 R HA 0.267 4.601 4.340 -0.009 0.000 0.278 15 R C -2.581 173.529 176.300 -0.318 0.000 1.663 15 R CA -1.696 54.122 56.100 -0.471 0.000 1.592 15 R CB 0.676 30.695 30.300 -0.468 0.000 1.200 15 R HN 0.524 nan 8.270 nan 0.000 0.611 16 P HA -0.010 nan 4.420 nan 0.000 0.272 16 P C -0.399 176.860 177.300 -0.068 0.000 1.230 16 P CA -0.275 62.666 63.100 -0.266 0.000 0.788 16 P CB 0.938 32.425 31.700 -0.355 0.000 0.949 17 E N 1.841 122.018 120.200 -0.037 0.000 2.415 17 E HA -0.025 4.319 4.350 -0.009 0.000 0.263 17 E C -0.082 176.461 176.600 -0.095 0.000 0.995 17 E CA 0.011 56.392 56.400 -0.032 0.000 0.915 17 E CB 0.414 30.104 29.700 -0.018 0.000 0.951 17 E HN 0.254 nan 8.360 nan 0.000 0.449 18 R N 2.916 123.313 120.500 -0.171 0.000 2.410 18 R HA 0.159 4.493 4.340 -0.009 0.000 0.288 18 R C -0.733 175.510 176.300 -0.096 0.000 1.051 18 R CA -0.469 55.475 56.100 -0.259 0.000 1.021 18 R CB 0.756 30.758 30.300 -0.498 0.000 1.032 18 R HN 0.441 nan 8.270 nan 0.000 0.481 19 Y N 2.684 122.862 120.300 -0.203 0.000 2.326 19 Y HA 0.264 4.814 4.550 -0.001 0.000 0.331 19 Y C -1.087 174.698 175.900 -0.192 0.000 0.962 19 Y CA -0.984 57.022 58.100 -0.156 0.000 1.167 19 Y CB 1.022 39.429 38.460 -0.090 0.000 1.148 19 Y HN 0.690 nan 8.280 nan 0.000 0.463 20 E N 3.746 123.556 120.200 -0.649 0.000 2.413 20 E HA 0.416 4.761 4.350 -0.009 0.000 0.277 20 E C -1.283 174.992 176.600 -0.543 0.000 0.958 20 E CA -1.182 54.752 56.400 -0.776 0.000 0.779 20 E CB 1.888 31.209 29.700 -0.631 0.000 1.278 20 E HN 0.394 nan 8.360 nan 0.000 0.456 21 E N 1.194 121.064 120.200 -0.550 0.000 2.374 21 E HA 0.085 4.429 4.350 -0.009 0.000 0.260 21 E C 0.334 176.869 176.600 -0.107 0.000 1.101 21 E CA -0.206 56.042 56.400 -0.253 0.000 0.907 21 E CB 1.107 30.666 29.700 -0.234 0.000 1.014 21 E HN 0.503 nan 8.360 nan 0.000 0.427 22 K N 0.773 121.164 120.400 -0.015 0.000 2.074 22 K HA -0.187 4.127 4.320 -0.009 0.000 0.209 22 K C 0.943 177.585 176.600 0.070 0.000 1.048 22 K CA 1.825 58.125 56.287 0.022 0.000 0.926 22 K CB 0.047 32.568 32.500 0.035 0.000 0.713 22 K HN 0.432 nan 8.250 nan 0.000 0.444 23 D N -0.166 120.300 120.400 0.111 0.000 2.370 23 D HA -0.082 4.553 4.640 -0.009 0.000 0.230 23 D C 1.160 177.628 176.300 0.280 0.000 1.143 23 D CA -0.221 53.885 54.000 0.176 0.000 0.834 23 D CB -0.425 40.477 40.800 0.171 0.000 0.944 23 D HN 0.086 nan 8.370 nan 0.000 0.504 24 F N 1.923 121.913 119.950 0.066 0.000 2.065 24 F HA -0.241 4.281 4.527 -0.010 0.000 0.298 24 F C 1.605 177.592 175.800 0.312 0.000 1.112 24 F CA 1.863 59.930 58.000 0.112 0.000 1.212 24 F CB 0.064 38.992 39.000 -0.120 0.000 0.975 24 F HN -0.108 nan 8.300 nan 0.000 0.476 25 D N -0.045 120.645 120.400 0.484 0.000 2.117 25 D HA -0.153 4.481 4.640 -0.009 0.000 0.198 25 D C 2.029 178.489 176.300 0.267 0.000 0.982 25 D CA 1.622 55.858 54.000 0.394 0.000 0.828 25 D CB -0.323 40.647 40.800 0.284 0.000 0.967 25 D HN 0.428 nan 8.370 nan 0.000 0.464 26 E N 0.400 120.722 120.200 0.204 0.000 2.110 26 E HA -0.135 4.209 4.350 -0.009 0.000 0.193 26 E C 1.785 178.437 176.600 0.086 0.000 0.988 26 E CA 0.362 56.841 56.400 0.132 0.000 0.804 26 E CB -0.381 29.387 29.700 0.114 0.000 0.745 26 E HN 0.251 nan 8.360 nan 0.000 0.458 27 F N -0.460 119.449 119.950 -0.068 0.000 2.095 27 F HA -0.222 4.301 4.527 -0.007 0.000 0.298 27 F C 1.594 177.177 175.800 -0.362 0.000 1.104 27 F CA 1.681 59.508 58.000 -0.289 0.000 1.232 27 F CB -0.314 38.408 39.000 -0.463 0.000 0.987 27 F HN 0.046 nan 8.300 nan 0.000 0.475 28 W N 0.783 122.067 121.300 -0.027 0.000 2.418 28 W HA -0.052 4.602 4.660 -0.010 0.000 0.292 28 W C 2.435 178.924 176.519 -0.051 0.000 1.213 28 W CA 1.178 58.484 57.345 -0.065 0.000 1.283 28 W CB -0.439 29.052 29.460 0.053 0.000 1.119 28 W HN 0.022 nan 8.180 nan 0.000 0.542 29 E N 0.409 120.719 120.200 0.183 0.000 2.058 29 E HA -0.235 4.109 4.350 -0.009 0.000 0.194 29 E C 1.802 178.419 176.600 0.028 0.000 0.997 29 E CA 1.693 58.160 56.400 0.111 0.000 0.801 29 E CB -0.256 29.503 29.700 0.099 0.000 0.746 29 E HN 0.389 nan 8.360 nan 0.000 0.450 30 E N -0.015 120.155 120.200 -0.051 0.000 2.047 30 E HA -0.141 4.203 4.350 -0.009 0.000 0.191 30 E C 2.191 178.708 176.600 -0.138 0.000 0.987 30 E CA 1.482 57.823 56.400 -0.099 0.000 0.799 30 E CB -0.049 29.566 29.700 -0.142 0.000 0.752 30 E HN 0.179 nan 8.360 nan 0.000 0.449 31 T N 1.774 116.176 114.554 -0.255 0.000 2.652 31 T HA -0.169 4.175 4.350 -0.009 0.000 0.267 31 T C 1.975 176.671 174.700 -0.007 0.000 1.039 31 T CA 1.047 63.019 62.100 -0.213 0.000 1.153 31 T CB -0.290 68.350 68.868 -0.381 0.000 0.863 31 T HN 0.085 nan 8.240 nan 0.000 0.428 32 L N 0.628 121.902 121.223 0.085 0.000 2.056 32 L HA -0.064 4.271 4.340 -0.009 0.000 0.207 32 L C 3.079 179.986 176.870 0.062 0.000 1.078 32 L CA 1.156 56.066 54.840 0.116 0.000 0.749 32 L CB -0.726 41.424 42.059 0.153 0.000 0.901 32 L HN 0.257 nan 8.230 nan 0.000 0.433 33 A N 0.038 122.878 122.820 0.035 0.000 1.902 33 A HA -0.220 4.094 4.320 -0.009 0.000 0.217 33 A C 2.161 179.751 177.584 0.009 0.000 1.181 33 A CA 1.642 53.690 52.037 0.018 0.000 0.623 33 A CB -0.431 18.572 19.000 0.006 0.000 0.818 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 E N -0.300 119.894 120.200 -0.009 0.000 2.110 34 E HA -0.118 4.227 4.350 -0.009 0.000 0.193 34 E C 2.215 178.868 176.600 0.088 0.000 0.988 34 E CA 1.338 57.739 56.400 0.001 0.000 0.804 34 E CB -0.133 29.538 29.700 -0.048 0.000 0.745 34 E HN 0.557 nan 8.360 nan 0.000 0.458 35 S N 0.595 116.321 115.700 0.043 0.000 2.414 35 S HA -0.089 4.375 4.470 -0.009 0.000 0.227 35 S C 1.605 176.316 174.600 0.185 0.000 1.022 35 S CA 0.633 58.876 58.200 0.071 0.000 0.958 35 S CB -0.017 63.164 63.200 -0.030 0.000 0.797 35 S HN 0.237 nan 8.310 nan 0.000 0.493 36 E N 1.034 121.302 120.200 0.114 0.000 2.338 36 E HA -0.035 4.310 4.350 -0.009 0.000 0.197 36 E C 1.655 178.292 176.600 0.063 0.000 1.007 36 E CA 0.548 57.001 56.400 0.088 0.000 0.849 36 E CB 0.041 29.773 29.700 0.053 0.000 0.774 36 E HN 0.382 nan 8.360 nan 0.000 0.506 37 K N 0.096 120.515 120.400 0.031 0.000 2.362 37 K HA -0.038 4.277 4.320 -0.009 0.000 0.200 37 K C -0.106 176.336 176.600 -0.262 0.000 1.046 37 K CA 0.451 56.654 56.287 -0.141 0.000 0.952 37 K CB 0.084 32.426 32.500 -0.263 0.000 0.753 37 K HN 0.025 nan 8.250 nan 0.000 0.466 38 F N 1.898 121.814 119.950 -0.058 0.000 2.399 38 F HA 0.233 4.755 4.527 -0.010 0.000 0.334 38 F C -1.816 173.966 175.800 -0.031 0.000 1.097 38 F CA -3.258 54.709 58.000 -0.056 0.000 1.076 38 F CB 0.358 39.309 39.000 -0.081 0.000 1.162 38 F HN -0.121 nan 8.300 nan 0.000 0.495 39 P HA -0.004 nan 4.420 nan 0.000 0.269 39 P C 0.714 178.078 177.300 0.106 0.000 1.209 39 P CA -0.244 62.908 63.100 0.088 0.000 0.776 39 P CB 1.116 32.849 31.700 0.055 0.000 0.876 40 L N 2.318 123.599 121.223 0.098 0.000 2.083 40 L HA -0.127 4.207 4.340 -0.009 0.000 0.209 40 L C 0.231 177.168 176.870 0.113 0.000 1.083 40 L CA 1.619 56.531 54.840 0.119 0.000 0.752 40 L CB -1.223 40.901 42.059 0.109 0.000 0.899 40 L HN 0.392 nan 8.230 nan 0.000 0.433 41 D N -0.028 120.422 120.400 0.084 0.000 2.735 41 D HA -0.147 4.488 4.640 -0.009 0.000 0.235 41 D C -2.089 174.250 176.300 0.065 0.000 1.175 41 D CA 0.836 54.875 54.000 0.065 0.000 0.683 41 D CB -1.078 39.748 40.800 0.042 0.000 1.008 41 D HN 0.376 nan 8.370 nan 0.000 0.416 42 P HA 0.132 nan 4.420 nan 0.000 0.271 42 P C -0.206 177.063 177.300 -0.053 0.000 1.216 42 P CA -0.227 62.884 63.100 0.019 0.000 0.771 42 P CB 1.269 33.040 31.700 0.118 0.000 0.864 43 V N 4.784 124.562 119.914 -0.227 0.000 2.483 43 V HA 0.391 4.505 4.120 -0.009 0.000 0.297 43 V C -0.420 175.485 176.094 -0.314 0.000 1.027 43 V CA -0.342 61.879 62.300 -0.131 0.000 0.855 43 V CB 1.064 32.860 31.823 -0.046 0.000 0.995 43 V HN 0.339 nan 8.190 nan 0.000 0.424 44 F N 2.829 122.889 119.950 0.182 0.000 2.449 44 F HA 0.668 5.189 4.527 -0.009 0.000 0.342 44 F C 0.102 176.105 175.800 0.340 0.000 1.127 44 F CA -0.614 57.535 58.000 0.248 0.000 0.975 44 F CB 1.936 41.067 39.000 0.218 0.000 1.146 44 F HN 0.441 nan 8.300 nan 0.000 0.444 45 E N 3.318 123.822 120.200 0.506 0.000 2.216 45 E HA 0.327 4.672 4.350 -0.009 0.000 0.260 45 E C -0.689 176.096 176.600 0.309 0.000 0.880 45 E CA -0.716 55.902 56.400 0.364 0.000 0.765 45 E CB 1.017 30.841 29.700 0.206 0.000 1.174 45 E HN 0.509 nan 8.360 nan 0.000 0.417 46 R N 4.568 125.158 120.500 0.150 0.000 2.537 46 R HA 0.174 4.508 4.340 -0.009 0.000 0.280 46 R C -0.137 176.111 176.300 -0.088 0.000 1.058 46 R CA -0.009 55.939 56.100 -0.253 0.000 1.057 46 R CB 0.447 30.520 30.300 -0.377 0.000 0.973 46 R HN 0.551 nan 8.270 nan 0.000 0.438 47 M N 2.485 122.020 119.600 -0.109 0.000 2.409 47 M HA 0.212 4.686 4.480 -0.009 0.000 0.329 47 M C -0.037 176.221 176.300 -0.070 0.000 1.180 47 M CA -0.360 54.921 55.300 -0.030 0.000 1.053 47 M CB 1.431 34.028 32.600 -0.006 0.000 1.586 47 M HN 0.547 nan 8.290 nan 0.000 0.461 48 E N 1.190 121.361 120.200 -0.048 0.000 2.257 48 E HA 0.263 4.607 4.350 -0.009 0.000 0.278 48 E C -0.958 175.580 176.600 -0.103 0.000 1.049 48 E CA 0.100 56.451 56.400 -0.080 0.000 0.876 48 E CB 0.856 30.513 29.700 -0.071 0.000 1.035 48 E HN 0.586 nan 8.360 nan 0.000 0.419 49 S N 2.381 117.995 115.700 -0.142 0.000 2.556 49 S HA 0.230 4.694 4.470 -0.009 0.000 0.271 49 S C 0.040 174.528 174.600 -0.186 0.000 1.135 49 S CA -0.709 57.416 58.200 -0.126 0.000 0.858 49 S CB 0.992 64.145 63.200 -0.077 0.000 1.114 49 S HN 0.625 nan 8.310 nan 0.000 0.468 50 H N 1.954 121.000 119.070 -0.040 0.000 2.551 50 H HA 0.246 4.797 4.556 -0.009 0.000 0.266 50 H C 0.223 175.526 175.328 -0.042 0.000 0.977 50 H CA 0.311 56.332 56.048 -0.044 0.000 1.163 50 H CB 0.101 29.826 29.762 -0.061 0.000 1.381 50 H HN 0.317 nan 8.280 nan 0.000 0.581 51 L N 1.539 122.794 121.223 0.055 0.000 2.490 51 L HA -0.050 4.284 4.340 -0.009 0.000 0.274 51 L C 1.278 178.155 176.870 0.012 0.000 1.201 51 L CA 0.294 55.151 54.840 0.028 0.000 0.869 51 L CB 0.686 42.756 42.059 0.019 0.000 1.123 51 L HN -0.018 nan 8.230 nan 0.000 0.484 52 K N 0.466 120.874 120.400 0.014 0.000 2.435 52 K HA 0.082 4.396 4.320 -0.009 0.000 0.199 52 K C 1.560 178.167 176.600 0.012 0.000 1.153 52 K CA 0.735 57.027 56.287 0.009 0.000 0.974 52 K CB 0.546 33.051 32.500 0.008 0.000 0.997 52 K HN 0.757 nan 8.250 nan 0.000 0.547 53 T N -1.605 112.959 114.554 0.017 0.000 3.086 53 T HA 0.239 4.584 4.350 -0.009 0.000 0.250 53 T C 0.633 175.354 174.700 0.035 0.000 1.074 53 T CA -0.168 61.946 62.100 0.022 0.000 0.988 53 T CB 0.205 69.085 68.868 0.019 0.000 0.988 53 T HN -0.223 nan 8.240 nan 0.000 0.530 54 V N 0.875 120.811 119.914 0.037 0.000 2.888 54 V HA 0.409 4.523 4.120 -0.009 0.000 0.309 54 V C -1.018 175.100 176.094 0.039 0.000 1.114 54 V CA -1.173 61.159 62.300 0.054 0.000 0.940 54 V CB 2.571 34.434 31.823 0.066 0.000 1.021 54 V HN 0.294 nan 8.190 nan 0.000 0.426 55 E N 2.217 122.455 120.200 0.063 0.000 2.227 55 E HA 0.687 5.031 4.350 -0.009 0.000 0.282 55 E C -0.384 176.230 176.600 0.023 0.000 1.015 55 E CA -0.401 56.008 56.400 0.016 0.000 0.823 55 E CB 1.883 31.627 29.700 0.074 0.000 1.081 55 E HN 0.833 nan 8.360 nan 0.000 0.396 56 A N 3.727 126.492 122.820 -0.092 0.000 2.303 56 A HA 0.530 4.844 4.320 -0.009 0.000 0.320 56 A C -1.517 176.012 177.584 -0.091 0.000 1.192 56 A CA -0.497 51.523 52.037 -0.028 0.000 0.821 56 A CB 0.358 19.300 19.000 -0.096 0.000 1.188 56 A HN 0.543 nan 8.150 nan 0.000 0.492 57 Y N 0.823 121.218 120.300 0.157 0.000 2.364 57 Y HA 0.356 4.901 4.550 -0.009 0.000 0.340 57 Y C 0.168 176.292 175.900 0.374 0.000 0.975 57 Y CA -0.815 57.434 58.100 0.248 0.000 1.089 57 Y CB 1.606 40.231 38.460 0.276 0.000 1.192 57 Y HN 0.727 nan 8.280 nan 0.000 0.454 58 D N 2.335 123.028 120.400 0.489 0.000 2.383 58 D HA 0.266 4.900 4.640 -0.009 0.000 0.252 58 D C -0.900 175.478 176.300 0.130 0.000 1.166 58 D CA 0.319 54.510 54.000 0.317 0.000 0.879 58 D CB 0.830 41.770 40.800 0.234 0.000 1.164 58 D HN 0.240 nan 8.370 nan 0.000 0.462 59 V N 3.574 123.435 119.914 -0.089 0.000 2.581 59 V HA 0.563 4.677 4.120 -0.009 0.000 0.303 59 V C 0.304 176.272 176.094 -0.209 0.000 1.041 59 V CA -0.597 61.562 62.300 -0.235 0.000 0.907 59 V CB 2.071 33.670 31.823 -0.374 0.000 0.994 59 V HN 0.639 nan 8.190 nan 0.000 0.442 60 T N 5.045 119.492 114.554 -0.178 0.000 2.921 60 T HA 0.775 5.119 4.350 -0.009 0.000 0.297 60 T C -0.866 173.834 174.700 0.000 0.000 1.013 60 T CA -0.338 61.691 62.100 -0.117 0.000 0.990 60 T CB 1.375 70.170 68.868 -0.122 0.000 1.023 60 T HN 0.635 nan 8.240 nan 0.000 0.447 61 F N -0.934 118.952 119.950 -0.106 0.000 2.662 61 F HA 0.829 5.350 4.527 -0.010 0.000 0.312 61 F C -0.678 175.094 175.800 -0.047 0.000 1.113 61 F CA -1.241 56.723 58.000 -0.060 0.000 0.951 61 F CB 1.074 40.074 39.000 0.000 0.000 1.344 61 F HN 0.337 nan 8.300 nan 0.000 0.462 62 S N 1.078 116.801 115.700 0.039 0.000 2.430 62 S HA 0.581 5.046 4.470 -0.009 0.000 0.289 62 S C 0.427 175.032 174.600 0.009 0.000 1.143 62 S CA -0.064 58.084 58.200 -0.087 0.000 1.067 62 S CB 0.738 63.927 63.200 -0.017 0.000 0.964 62 S HN 1.070 nan 8.310 nan 0.000 0.485 63 G N 1.646 110.344 108.800 -0.169 0.000 3.380 63 G HA2 0.209 4.163 3.960 -0.009 0.000 0.188 63 G HA3 0.209 4.163 3.960 -0.009 0.000 0.188 63 G C -0.443 174.459 174.900 0.003 0.000 1.892 63 G CA -0.322 44.789 45.100 0.019 0.000 0.912 63 G HN 0.620 nan 8.290 nan 0.000 0.609 64 Y N 2.103 122.332 120.300 -0.119 0.000 2.544 64 Y HA 0.247 4.792 4.550 -0.009 0.000 0.330 64 Y C 1.264 176.969 175.900 -0.324 0.000 1.136 64 Y CA 0.145 58.156 58.100 -0.148 0.000 1.417 64 Y CB 0.103 38.497 38.460 -0.110 0.000 1.229 64 Y HN 0.487 nan 8.280 nan 0.000 0.532 65 R N 4.246 124.227 120.500 -0.865 0.000 3.301 65 R HA -0.243 4.091 4.340 -0.009 0.000 0.249 65 R C 1.051 176.418 176.300 -1.555 0.000 0.964 65 R CA 0.816 56.181 56.100 -1.226 0.000 0.653 65 R CB -2.131 27.568 30.300 -1.001 0.000 1.043 65 R HN 1.299 nan 8.270 nan 0.000 0.454 66 G N -0.493 107.568 108.800 -1.233 0.000 2.168 66 G HA2 -0.378 3.576 3.960 -0.009 0.000 0.263 66 G HA3 -0.378 3.576 3.960 -0.009 0.000 0.263 66 G C 0.128 174.710 174.900 -0.530 0.000 0.977 66 G CA 0.665 45.282 45.100 -0.804 0.000 0.659 66 G HN 0.530 nan 8.290 nan 0.000 0.533 67 Q N 0.194 119.655 119.800 -0.567 0.000 2.314 67 Q HA 0.451 4.785 4.340 -0.009 0.000 0.258 67 Q C 0.394 176.125 176.000 -0.449 0.000 0.954 67 Q CA -0.339 55.071 55.803 -0.656 0.000 0.890 67 Q CB 0.588 28.848 28.738 -0.796 0.000 1.210 67 Q HN 0.158 nan 8.270 nan 0.000 0.410 68 R N 2.513 122.789 120.500 -0.373 0.000 2.216 68 R HA 0.322 4.657 4.340 -0.009 0.000 0.332 68 R C -0.450 175.696 176.300 -0.257 0.000 1.056 68 R CA -0.252 55.685 56.100 -0.271 0.000 0.901 68 R CB 0.197 30.398 30.300 -0.164 0.000 1.039 68 R HN 0.513 nan 8.270 nan 0.000 0.456 69 I N 3.343 123.603 120.570 -0.516 0.000 2.441 69 I HA 0.309 4.473 4.170 -0.009 0.000 0.295 69 I C 0.660 176.505 176.117 -0.452 0.000 0.994 69 I CA -1.007 59.971 61.300 -0.538 0.000 1.144 69 I CB 1.351 38.823 38.000 -0.880 0.000 1.314 69 I HN 0.139 nan 8.210 nan 0.000 0.445 70 K N 3.344 123.568 120.400 -0.292 0.000 2.098 70 K HA 0.813 5.128 4.320 -0.009 0.000 0.244 70 K C 0.292 176.714 176.600 -0.298 0.000 1.014 70 K CA -0.452 55.654 56.287 -0.303 0.000 0.917 70 K CB 1.671 33.954 32.500 -0.361 0.000 1.072 70 K HN 0.930 nan 8.250 nan 0.000 0.477 71 G N -0.356 108.160 108.800 -0.474 0.000 2.495 71 G HA2 0.494 4.448 3.960 -0.009 0.000 0.294 71 G HA3 0.494 4.448 3.960 -0.009 0.000 0.294 71 G C -2.022 172.445 174.900 -0.722 0.000 1.397 71 G CA -0.937 43.812 45.100 -0.584 0.000 0.790 71 G HN 0.456 nan 8.290 nan 0.000 0.486 72 W N -0.702 120.374 121.300 -0.372 0.000 2.761 72 W HA 0.693 5.347 4.660 -0.009 0.000 0.340 72 W C -0.654 175.668 176.519 -0.328 0.000 1.072 72 W CA -0.959 56.241 57.345 -0.242 0.000 1.215 72 W CB 2.538 31.919 29.460 -0.133 0.000 1.420 72 W HN 0.452 nan 8.180 nan 0.000 0.519 73 L N 3.358 124.675 121.223 0.157 0.000 2.356 73 L HA 0.608 4.942 4.340 -0.009 0.000 0.277 73 L C -1.425 175.531 176.870 0.144 0.000 0.996 73 L CA -0.579 54.282 54.840 0.035 0.000 0.822 73 L CB 0.904 42.909 42.059 -0.090 0.000 1.256 73 L HN 0.325 nan 8.230 nan 0.000 0.413 74 L N 5.990 127.273 121.223 0.099 0.000 2.298 74 L HA 0.571 4.905 4.340 -0.009 0.000 0.284 74 L C -0.821 176.112 176.870 0.104 0.000 1.013 74 L CA -0.250 54.669 54.840 0.131 0.000 0.824 74 L CB 1.880 44.036 42.059 0.162 0.000 1.221 74 L HN 0.303 nan 8.230 nan 0.000 0.418 75 V N 5.556 125.547 119.914 0.129 0.000 2.326 75 V HA 0.421 4.535 4.120 -0.009 0.000 0.281 75 V C -2.075 174.094 176.094 0.125 0.000 1.015 75 V CA -1.639 60.734 62.300 0.121 0.000 0.823 75 V CB 1.364 33.296 31.823 0.182 0.000 1.009 75 V HN 0.544 nan 8.190 nan 0.000 0.436 76 P HA 0.165 nan 4.420 nan 0.000 0.271 76 P C -0.601 176.744 177.300 0.074 0.000 1.216 76 P CA -0.353 62.798 63.100 0.086 0.000 0.776 76 P CB 0.857 32.607 31.700 0.084 0.000 0.881 77 K N 3.302 123.737 120.400 0.059 0.000 2.171 77 K HA 0.330 4.645 4.320 -0.009 0.000 0.274 77 K C -0.087 176.535 176.600 0.036 0.000 1.110 77 K CA -0.057 56.260 56.287 0.051 0.000 0.952 77 K CB -0.310 32.214 32.500 0.040 0.000 1.309 77 K HN 0.442 nan 8.250 nan 0.000 0.414 78 L N 0.921 122.165 121.223 0.035 0.000 2.350 78 L HA 0.274 4.609 4.340 -0.009 0.000 0.260 78 L C 1.268 178.147 176.870 0.016 0.000 1.015 78 L CA -0.797 54.055 54.840 0.020 0.000 0.821 78 L CB 1.901 43.968 42.059 0.014 0.000 1.370 78 L HN 0.450 nan 8.230 nan 0.000 0.416 79 E N -0.036 120.168 120.200 0.007 0.000 2.150 79 E HA -0.115 4.230 4.350 -0.009 0.000 0.193 79 E C 0.218 176.816 176.600 -0.003 0.000 0.985 79 E CA 0.552 56.953 56.400 0.003 0.000 0.814 79 E CB 0.270 29.970 29.700 -0.000 0.000 0.752 79 E HN 0.486 nan 8.360 nan 0.000 0.466 80 E N 0.946 121.141 120.200 -0.008 0.000 2.452 80 E HA -0.099 4.245 4.350 -0.009 0.000 0.261 80 E C 0.501 177.092 176.600 -0.015 0.000 0.987 80 E CA 0.010 56.399 56.400 -0.018 0.000 0.926 80 E CB 0.806 30.488 29.700 -0.030 0.000 0.934 80 E HN -0.063 nan 8.360 nan 0.000 0.452 81 E N 3.250 123.437 120.200 -0.022 0.000 2.170 81 E HA -0.014 4.331 4.350 -0.009 0.000 0.191 81 E C -0.189 176.393 176.600 -0.030 0.000 0.981 81 E CA 0.894 57.279 56.400 -0.024 0.000 0.830 81 E CB 0.292 29.975 29.700 -0.029 0.000 0.775 81 E HN 0.322 nan 8.360 nan 0.000 0.470 82 K N 0.133 120.509 120.400 -0.040 0.000 2.345 82 K HA 0.529 4.844 4.320 -0.009 0.000 0.255 82 K C -0.605 175.959 176.600 -0.060 0.000 0.934 82 K CA -0.337 55.921 56.287 -0.048 0.000 0.801 82 K CB 2.158 34.621 32.500 -0.062 0.000 1.137 82 K HN 0.082 nan 8.250 nan 0.000 0.424 83 L N 3.824 125.015 121.223 -0.053 0.000 2.333 83 L HA 0.512 4.846 4.340 -0.009 0.000 0.269 83 L C -2.117 174.682 176.870 -0.118 0.000 1.010 83 L CA -2.213 52.575 54.840 -0.087 0.000 0.818 83 L CB 2.194 44.230 42.059 -0.039 0.000 1.306 83 L HN 0.364 nan 8.230 nan 0.000 0.430 84 P HA 0.058 nan 4.420 nan 0.000 0.273 84 P C -1.138 176.172 177.300 0.017 0.000 1.250 84 P CA -0.434 62.555 63.100 -0.186 0.000 0.793 84 P CB 1.364 32.846 31.700 -0.365 0.000 1.011 85 C N 1.476 120.844 119.300 0.114 0.000 2.608 85 C HA 0.475 4.929 4.460 -0.009 0.000 0.325 85 C C -0.800 174.213 174.990 0.040 0.000 1.147 85 C CA -0.356 58.724 59.018 0.104 0.000 1.359 85 C CB 0.696 28.444 27.740 0.012 0.000 1.912 85 C HN 0.332 nan 8.230 nan 0.000 0.466 86 V N 6.651 126.528 119.914 -0.061 0.000 2.370 86 V HA 0.368 4.483 4.120 -0.009 0.000 0.283 86 V C 0.031 176.010 176.094 -0.192 0.000 1.023 86 V CA -0.368 61.752 62.300 -0.300 0.000 0.857 86 V CB 1.559 32.895 31.823 -0.813 0.000 0.985 86 V HN 0.717 nan 8.190 nan 0.000 0.443 87 V N 5.205 124.976 119.914 -0.238 0.000 2.389 87 V HA 0.277 4.391 4.120 -0.009 0.000 0.264 87 V C 0.118 175.902 176.094 -0.517 0.000 1.049 87 V CA -0.326 61.785 62.300 -0.315 0.000 0.932 87 V CB 1.134 32.721 31.823 -0.394 0.000 1.011 87 V HN 0.941 nan 8.190 nan 0.000 0.475 88 Q N 4.760 124.304 119.800 -0.426 0.000 2.314 88 Q HA 0.456 4.791 4.340 -0.009 0.000 0.259 88 Q C -1.419 174.299 176.000 -0.471 0.000 0.951 88 Q CA -0.233 55.350 55.803 -0.366 0.000 0.909 88 Q CB 0.957 29.602 28.738 -0.155 0.000 1.236 88 Q HN 0.624 nan 8.270 nan 0.000 0.444 89 Y N 2.932 123.254 120.300 0.037 0.000 2.419 89 Y HA 0.546 5.091 4.550 -0.009 0.000 0.328 89 Y C 0.045 176.028 175.900 0.139 0.000 1.162 89 Y CA -0.965 57.176 58.100 0.068 0.000 1.174 89 Y CB 1.041 39.550 38.460 0.083 0.000 1.228 89 Y HN 0.480 nan 8.280 nan 0.000 0.473 90 I N 1.122 121.894 120.570 0.336 0.000 2.562 90 I HA 0.506 4.670 4.170 -0.009 0.000 0.301 90 I C 0.736 177.108 176.117 0.425 0.000 1.003 90 I CA -1.024 60.502 61.300 0.377 0.000 1.127 90 I CB 1.738 39.896 38.000 0.264 0.000 1.304 90 I HN 0.766 nan 8.210 nan 0.000 0.446 91 G N 2.808 111.950 108.800 0.571 0.000 2.636 91 G HA2 0.057 4.011 3.960 -0.009 0.000 0.246 91 G HA3 0.057 4.011 3.960 -0.009 0.000 0.246 91 G C -0.777 174.471 174.900 0.579 0.000 1.216 91 G CA -0.101 45.331 45.100 0.553 0.000 0.854 91 G HN 0.516 nan 8.290 nan 0.000 0.572 92 Y N 0.858 121.363 120.300 0.341 0.000 2.810 92 Y HA -0.072 4.473 4.550 -0.009 0.000 0.332 92 Y C 1.448 177.569 175.900 0.369 0.000 1.243 92 Y CA 1.391 59.650 58.100 0.264 0.000 1.537 92 Y CB 0.337 38.854 38.460 0.094 0.000 1.265 92 Y HN 0.715 nan 8.280 nan 0.000 0.572 93 N N 1.607 120.224 118.700 -0.139 0.000 2.828 93 N HA -0.170 4.565 4.740 -0.009 0.000 0.248 93 N C -0.229 175.131 175.510 -0.251 0.000 1.044 93 N CA 1.136 54.132 53.050 -0.090 0.000 0.851 93 N CB -1.232 37.364 38.487 0.183 0.000 1.136 93 N HN 0.848 nan 8.380 nan 0.000 0.572 94 G N -1.768 106.833 108.800 -0.332 0.000 2.552 94 G HA2 0.793 4.748 3.960 -0.009 0.000 0.324 94 G HA3 0.793 4.748 3.960 -0.009 0.000 0.324 94 G C 0.286 174.941 174.900 -0.408 0.000 1.217 94 G CA 0.134 44.745 45.100 -0.815 0.000 0.989 94 G HN 0.368 nan 8.290 nan 0.000 0.490 95 G N -1.499 107.073 108.800 -0.379 0.000 2.749 95 G HA2 0.462 4.416 3.960 -0.009 0.000 0.300 95 G HA3 0.462 4.416 3.960 -0.009 0.000 0.300 95 G C 0.704 175.573 174.900 -0.052 0.000 1.352 95 G CA -0.170 44.812 45.100 -0.197 0.000 0.789 95 G HN 0.749 nan 8.290 nan 0.000 0.509 96 R N -0.553 119.913 120.500 -0.057 0.000 2.237 96 R HA 0.279 4.613 4.340 -0.009 0.000 0.219 96 R C 1.492 178.088 176.300 0.493 0.000 1.080 96 R CA 1.158 57.307 56.100 0.081 0.000 0.995 96 R CB -0.655 29.448 30.300 -0.328 0.000 0.875 96 R HN 1.638 nan 8.270 nan 0.000 0.462 97 G N 0.881 109.788 108.800 0.179 0.000 2.596 97 G HA2 -0.348 3.606 3.960 -0.009 0.000 0.295 97 G HA3 -0.348 3.606 3.960 -0.009 0.000 0.295 97 G C -0.319 174.627 174.900 0.076 0.000 1.240 97 G CA 0.519 45.631 45.100 0.020 0.000 0.985 97 G HN 0.263 nan 8.290 nan 0.000 0.555 98 F N 1.387 121.411 119.950 0.122 0.000 2.470 98 F HA 0.562 5.084 4.527 -0.009 0.000 0.329 98 F C -0.963 174.540 175.800 -0.496 0.000 1.072 98 F CA -1.592 56.272 58.000 -0.227 0.000 0.989 98 F CB 1.658 40.326 39.000 -0.554 0.000 1.193 98 F HN 0.137 nan 8.300 nan 0.000 0.481 99 P HA -0.213 nan 4.420 nan 0.000 0.216 99 P C 1.331 178.561 177.300 -0.117 0.000 1.150 99 P CA 1.828 64.559 63.100 -0.614 0.000 0.843 99 P CB -0.350 30.956 31.700 -0.657 0.000 0.787 100 H N -1.820 117.224 119.070 -0.042 0.000 2.567 100 H HA 0.039 4.590 4.556 -0.009 0.000 0.276 100 H C 0.461 175.759 175.328 -0.050 0.000 1.016 100 H CA 0.554 56.588 56.048 -0.024 0.000 1.186 100 H CB -0.642 29.085 29.762 -0.058 0.000 1.351 100 H HN 0.129 nan 8.280 nan 0.000 0.605 101 D N 0.343 120.557 120.400 -0.309 0.000 2.355 101 D HA -0.049 4.585 4.640 -0.009 0.000 0.218 101 D C -0.095 175.741 176.300 -0.773 0.000 1.004 101 D CA 0.421 54.100 54.000 -0.535 0.000 0.880 101 D CB -0.121 40.233 40.800 -0.743 0.000 0.911 101 D HN 0.612 nan 8.370 nan 0.000 0.528 102 W N 0.586 121.948 121.300 0.103 0.000 1.433 102 W HA 0.347 5.001 4.660 -0.010 0.000 0.307 102 W C 1.091 177.711 176.519 0.168 0.000 0.846 102 W CA -0.373 57.067 57.345 0.158 0.000 2.535 102 W CB -0.308 29.255 29.460 0.172 0.000 1.570 102 W HN -0.205 nan 8.180 nan 0.000 0.544 103 L N 0.109 121.476 121.223 0.241 0.000 2.478 103 L HA -0.040 4.294 4.340 -0.009 0.000 0.223 103 L C 2.284 179.255 176.870 0.168 0.000 1.140 103 L CA 0.707 55.659 54.840 0.186 0.000 0.842 103 L CB -0.380 41.746 42.059 0.113 0.000 0.953 103 L HN 0.177 nan 8.230 nan 0.000 0.452 104 F N 0.468 120.438 119.950 0.033 0.000 2.026 104 F HA -0.254 4.268 4.527 -0.009 0.000 0.296 104 F C 2.060 177.782 175.800 -0.131 0.000 1.133 104 F CA 1.825 59.745 58.000 -0.133 0.000 1.188 104 F CB -0.429 38.385 39.000 -0.309 0.000 0.968 104 F HN -0.038 nan 8.300 nan 0.000 0.476 105 W N 0.599 122.031 121.300 0.220 0.000 2.355 105 W HA -0.123 4.532 4.660 -0.009 0.000 0.309 105 W C -0.381 176.201 176.519 0.105 0.000 1.206 105 W CA 1.152 58.555 57.345 0.096 0.000 1.284 105 W CB -2.115 27.443 29.460 0.164 0.000 1.145 105 W HN 0.079 nan 8.180 nan 0.000 0.502 106 P HA -0.189 nan 4.420 nan 0.000 0.216 106 P C 1.484 178.852 177.300 0.113 0.000 1.153 106 P CA 2.394 65.624 63.100 0.217 0.000 0.858 106 P CB -0.207 31.603 31.700 0.182 0.000 0.789 107 S N -1.392 114.317 115.700 0.015 0.000 2.447 107 S HA -0.035 4.429 4.470 -0.009 0.000 0.233 107 S C 1.550 176.097 174.600 -0.089 0.000 1.006 107 S CA 1.001 59.165 58.200 -0.060 0.000 0.957 107 S CB -0.619 62.508 63.200 -0.121 0.000 0.773 107 S HN 0.110 nan 8.310 nan 0.000 0.507 108 M N 0.254 119.794 119.600 -0.101 0.000 2.494 108 M HA 0.231 4.705 4.480 -0.009 0.000 0.232 108 M C 1.456 177.898 176.300 0.236 0.000 1.137 108 M CA 0.352 55.658 55.300 0.009 0.000 1.012 108 M CB -0.866 31.674 32.600 -0.100 0.000 1.567 108 M HN 0.438 nan 8.290 nan 0.000 0.486 109 G N 0.596 109.507 108.800 0.185 0.000 2.132 109 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.228 109 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.228 109 G C -0.533 174.399 174.900 0.055 0.000 1.000 109 G CA -0.295 44.861 45.100 0.092 0.000 0.693 109 G HN 0.443 nan 8.290 nan 0.000 0.515 110 Y N -0.267 120.132 120.300 0.166 0.000 2.360 110 Y HA 0.643 5.187 4.550 -0.009 0.000 0.337 110 Y C 1.276 177.255 175.900 0.132 0.000 1.039 110 Y CA -1.270 56.926 58.100 0.159 0.000 1.109 110 Y CB 1.031 39.629 38.460 0.231 0.000 1.201 110 Y HN 0.150 nan 8.280 nan 0.000 0.458 111 I N 2.838 123.529 120.570 0.202 0.000 2.710 111 I HA -0.061 4.104 4.170 -0.009 0.000 0.286 111 I C -0.104 176.110 176.117 0.162 0.000 1.181 111 I CA 0.382 61.758 61.300 0.127 0.000 1.430 111 I CB 0.250 38.268 38.000 0.030 0.000 1.367 111 I HN 0.548 nan 8.210 nan 0.000 0.577 112 C N 7.928 127.319 119.300 0.152 0.000 2.340 112 C HA 0.436 4.891 4.460 -0.009 0.000 0.323 112 C C -0.391 174.665 174.990 0.110 0.000 1.260 112 C CA -0.705 58.407 59.018 0.156 0.000 1.464 112 C CB 0.103 28.001 27.740 0.262 0.000 2.156 112 C HN 0.618 nan 8.230 nan 0.000 0.476 113 F N 6.646 126.547 119.950 -0.081 0.000 2.361 113 F HA 0.594 5.115 4.527 -0.009 0.000 0.364 113 F C -0.236 175.445 175.800 -0.198 0.000 1.120 113 F CA -0.424 57.512 58.000 -0.107 0.000 1.102 113 F CB 1.095 40.016 39.000 -0.132 0.000 1.183 113 F HN 0.393 nan 8.300 nan 0.000 0.476 114 V N 8.150 127.887 119.914 -0.295 0.000 2.348 114 V HA 0.222 4.336 4.120 -0.009 0.000 0.270 114 V C 0.280 176.170 176.094 -0.339 0.000 1.037 114 V CA -0.620 61.428 62.300 -0.421 0.000 0.872 114 V CB 1.162 32.523 31.823 -0.770 0.000 1.002 114 V HN 0.810 nan 8.190 nan 0.000 0.464 115 M N 4.117 123.660 119.600 -0.094 0.000 2.120 115 M HA 0.327 4.802 4.480 -0.009 0.000 0.354 115 M C -0.077 176.214 176.300 -0.014 0.000 1.287 115 M CA -0.418 54.944 55.300 0.103 0.000 1.103 115 M CB 0.692 33.526 32.600 0.391 0.000 1.623 115 M HN 0.651 nan 8.290 nan 0.000 0.471 116 D N 3.313 123.659 120.400 -0.089 0.000 2.443 116 D HA 0.097 4.732 4.640 -0.009 0.000 0.239 116 D C -0.747 175.521 176.300 -0.053 0.000 1.136 116 D CA 0.532 54.455 54.000 -0.129 0.000 0.879 116 D CB 0.971 41.636 40.800 -0.226 0.000 1.195 116 D HN 0.557 nan 8.370 nan 0.000 0.443 117 T N 3.717 118.224 114.554 -0.078 0.000 2.753 117 T HA 0.270 4.615 4.350 -0.009 0.000 0.297 117 T C -0.035 174.580 174.700 -0.141 0.000 0.981 117 T CA -0.824 61.229 62.100 -0.077 0.000 0.956 117 T CB 0.374 69.201 68.868 -0.069 0.000 0.936 117 T HN 0.324 nan 8.240 nan 0.000 0.463 118 R N 2.112 122.538 120.500 -0.123 0.000 2.485 118 R HA 0.315 4.649 4.340 -0.009 0.000 0.304 118 R C 1.259 177.497 176.300 -0.103 0.000 0.934 118 R CA 0.580 56.610 56.100 -0.116 0.000 1.102 118 R CB -0.677 29.567 30.300 -0.094 0.000 0.906 118 R HN 0.872 nan 8.270 nan 0.000 0.407 119 G N 1.439 110.157 108.800 -0.137 0.000 2.205 119 G HA2 -0.337 3.617 3.960 -0.009 0.000 0.261 119 G HA3 -0.337 3.617 3.960 -0.009 0.000 0.261 119 G C 0.394 175.207 174.900 -0.146 0.000 0.980 119 G CA 0.676 45.724 45.100 -0.087 0.000 0.632 119 G HN 0.694 nan 8.290 nan 0.000 0.533 120 Q N -0.977 118.609 119.800 -0.357 0.000 2.986 120 Q HA 0.467 4.801 4.340 -0.009 0.000 0.310 120 Q C 1.818 177.683 176.000 -0.226 0.000 1.148 120 Q CA -0.011 55.521 55.803 -0.452 0.000 0.373 120 Q CB -0.309 27.993 28.738 -0.726 0.000 5.539 120 Q HN 1.351 nan 8.270 nan 0.000 0.325 121 G N 0.506 109.150 108.800 -0.260 0.000 2.283 121 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.280 121 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.280 121 G C 0.255 175.046 174.900 -0.181 0.000 1.029 121 G CA 0.753 45.711 45.100 -0.237 0.000 0.840 121 G HN 0.297 nan 8.290 nan 0.000 0.505 122 S N -1.862 113.754 115.700 -0.140 0.000 2.893 122 S HA 0.406 4.870 4.470 -0.009 0.000 0.258 122 S C 1.845 176.431 174.600 -0.024 0.000 1.034 122 S CA 0.765 58.924 58.200 -0.069 0.000 1.167 122 S CB 0.791 63.973 63.200 -0.030 0.000 1.137 122 S HN 0.973 nan 8.310 nan 0.000 0.650 123 G N 1.143 109.926 108.800 -0.029 0.000 2.789 123 G HA2 0.111 4.066 3.960 -0.009 0.000 0.207 123 G HA3 0.111 4.066 3.960 -0.009 0.000 0.207 123 G C 1.020 176.028 174.900 0.181 0.000 1.153 123 G CA 0.404 45.564 45.100 0.100 0.000 0.847 123 G HN 0.590 nan 8.290 nan 0.000 0.615 124 W N -1.538 119.785 121.300 0.038 0.000 2.661 124 W HA 0.620 5.274 4.660 -0.010 0.000 0.288 124 W C -1.015 175.528 176.519 0.041 0.000 1.014 124 W CA -0.210 57.159 57.345 0.040 0.000 1.396 124 W CB 0.460 29.948 29.460 0.046 0.000 0.963 124 W HN 0.057 nan 8.180 nan 0.000 0.584 125 L N 3.141 124.032 121.223 -0.552 0.000 2.493 125 L HA 0.379 4.713 4.340 -0.009 0.000 0.265 125 L C -0.129 176.514 176.870 -0.378 0.000 0.954 125 L CA -1.240 53.326 54.840 -0.458 0.000 0.844 125 L CB 1.893 43.505 42.059 -0.746 0.000 1.302 125 L HN 0.084 nan 8.230 nan 0.000 0.405 126 K N 2.471 122.727 120.400 -0.240 0.000 2.258 126 K HA 0.773 5.088 4.320 -0.009 0.000 0.264 126 K C -0.003 176.465 176.600 -0.219 0.000 1.007 126 K CA -0.145 56.015 56.287 -0.212 0.000 0.941 126 K CB 0.914 33.305 32.500 -0.181 0.000 0.966 126 K HN 0.674 nan 8.250 nan 0.000 0.480 127 G N 0.346 109.028 108.800 -0.197 0.000 2.658 127 G HA2 0.335 4.289 3.960 -0.009 0.000 0.292 127 G HA3 0.335 4.289 3.960 -0.009 0.000 0.292 127 G C -0.931 173.862 174.900 -0.179 0.000 1.320 127 G CA -0.735 44.249 45.100 -0.194 0.000 0.933 127 G HN 0.711 nan 8.290 nan 0.000 0.476 128 D N -0.423 119.860 120.400 -0.195 0.000 2.525 128 D HA 0.130 4.765 4.640 -0.009 0.000 0.231 128 D C 0.057 176.250 176.300 -0.178 0.000 1.216 128 D CA 0.343 54.235 54.000 -0.181 0.000 0.813 128 D CB 1.267 41.941 40.800 -0.210 0.000 1.108 128 D HN 0.240 nan 8.370 nan 0.000 0.524 129 T N 3.560 118.004 114.554 -0.184 0.000 2.770 129 T HA 0.376 4.720 4.350 -0.009 0.000 0.283 129 T C -2.465 172.115 174.700 -0.200 0.000 0.988 129 T CA -1.279 60.716 62.100 -0.175 0.000 0.957 129 T CB 2.669 71.438 68.868 -0.165 0.000 0.930 129 T HN -0.078 nan 8.240 nan 0.000 0.443 130 P HA 0.325 nan 4.420 nan 0.000 0.276 130 P C -0.543 176.464 177.300 -0.490 0.000 1.252 130 P CA -0.476 62.381 63.100 -0.406 0.000 0.802 130 P CB 0.813 32.179 31.700 -0.556 0.000 1.035 131 D N -0.368 119.806 120.400 -0.376 0.000 2.312 131 D HA 0.275 4.909 4.640 -0.009 0.000 0.248 131 D C -1.157 174.878 176.300 -0.443 0.000 1.086 131 D CA -0.073 53.782 54.000 -0.243 0.000 0.948 131 D CB 0.242 41.033 40.800 -0.015 0.000 1.162 131 D HN 0.206 nan 8.370 nan 0.000 0.446 132 Y N 1.181 121.459 120.300 -0.036 0.000 2.445 132 Y HA 0.317 4.862 4.550 -0.010 0.000 0.332 132 Y C -1.982 173.910 175.900 -0.012 0.000 1.037 132 Y CA -2.146 55.939 58.100 -0.025 0.000 1.296 132 Y CB 1.155 39.597 38.460 -0.030 0.000 1.099 132 Y HN 0.153 nan 8.280 nan 0.000 0.496 133 P HA 0.024 nan 4.420 nan 0.000 0.272 133 P C -0.167 177.179 177.300 0.076 0.000 1.223 133 P CA -0.174 62.961 63.100 0.058 0.000 0.784 133 P CB 1.253 32.968 31.700 0.024 0.000 0.923 134 E N 1.656 121.895 120.200 0.064 0.000 1.858 134 E HA 0.157 4.501 4.350 -0.009 0.000 0.278 134 E C 1.460 178.088 176.600 0.046 0.000 1.172 134 E CA 0.597 57.038 56.400 0.069 0.000 1.127 134 E CB -0.944 28.799 29.700 0.072 0.000 1.084 134 E HN 0.745 nan 8.360 nan 0.000 0.455 135 G N 5.001 113.826 108.800 0.043 0.000 2.620 135 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.315 135 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.315 135 G C -1.829 173.084 174.900 0.022 0.000 1.179 135 G CA -0.187 44.931 45.100 0.030 0.000 0.971 135 G HN 0.503 nan 8.290 nan 0.000 0.544 136 P HA 0.511 nan 4.420 nan 0.000 0.271 136 P C -0.389 176.918 177.300 0.012 0.000 1.216 136 P CA -0.216 62.892 63.100 0.014 0.000 0.771 136 P CB 1.370 33.079 31.700 0.015 0.000 0.864 137 V N 3.926 123.843 119.914 0.005 0.000 2.304 137 V HA 0.079 4.194 4.120 -0.009 0.000 0.262 137 V C 0.505 176.603 176.094 0.007 0.000 1.061 137 V CA -0.419 61.880 62.300 -0.002 0.000 0.872 137 V CB -0.000 31.811 31.823 -0.019 0.000 1.077 137 V HN 0.503 nan 8.190 nan 0.000 0.480 138 D N 5.876 126.286 120.400 0.017 0.000 2.390 138 D HA 0.146 4.781 4.640 -0.009 0.000 0.236 138 D C -2.056 174.279 176.300 0.058 0.000 1.189 138 D CA -0.895 53.127 54.000 0.036 0.000 0.887 138 D CB 0.357 41.180 40.800 0.038 0.000 1.198 138 D HN 0.305 nan 8.370 nan 0.000 0.444 139 P HA -0.026 nan 4.420 nan 0.000 0.261 139 P C -0.649 176.795 177.300 0.239 0.000 1.165 139 P CA 0.585 63.770 63.100 0.141 0.000 0.759 139 P CB 0.156 31.957 31.700 0.168 0.000 0.772 140 Q N 1.721 121.662 119.800 0.235 0.000 2.511 140 Q HA 0.454 4.789 4.340 -0.009 0.000 0.289 140 Q C -1.510 174.672 176.000 0.302 0.000 1.021 140 Q CA -1.123 54.869 55.803 0.314 0.000 0.785 140 Q CB 0.896 29.696 28.738 0.104 0.000 1.472 140 Q HN 0.273 nan 8.270 nan 0.000 0.411 141 Y N 1.546 122.011 120.300 0.275 0.000 2.309 141 Y HA 0.346 4.891 4.550 -0.008 0.000 0.327 141 Y C -2.166 173.771 175.900 0.063 0.000 1.172 141 Y CA -1.729 56.479 58.100 0.179 0.000 1.280 141 Y CB 1.042 39.642 38.460 0.234 0.000 1.234 141 Y HN 0.532 nan 8.280 nan 0.000 0.512 142 P HA 0.104 nan 4.420 nan 0.000 0.259 142 P C -0.116 177.118 177.300 -0.110 0.000 1.155 142 P CA 1.940 64.841 63.100 -0.333 0.000 0.759 142 P CB -0.061 31.371 31.700 -0.447 0.000 0.753 143 G N 2.153 110.791 108.800 -0.270 0.000 2.331 143 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.479 143 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.479 143 G C -0.259 174.257 174.900 -0.640 0.000 1.262 143 G CA -0.714 44.192 45.100 -0.324 0.000 1.029 143 G HN 0.273 nan 8.290 nan 0.000 0.487 144 F N 0.092 120.059 119.950 0.028 0.000 2.717 144 F HA 0.324 4.846 4.527 -0.010 0.000 0.297 144 F C 2.744 178.513 175.800 -0.051 0.000 1.113 144 F CA 0.215 58.027 58.000 -0.312 0.000 1.319 144 F CB 0.141 38.722 39.000 -0.699 0.000 1.097 144 F HN 0.191 nan 8.300 nan 0.000 0.595 145 M N -0.005 119.830 119.600 0.392 0.000 2.296 145 M HA -0.052 4.422 4.480 -0.009 0.000 0.265 145 M C 1.885 178.359 176.300 0.290 0.000 1.064 145 M CA 1.636 57.197 55.300 0.436 0.000 1.109 145 M CB -1.664 31.157 32.600 0.368 0.000 1.396 145 M HN 0.241 nan 8.290 nan 0.000 0.430 146 T N -3.367 111.251 114.554 0.108 0.000 3.085 146 T HA 0.187 4.532 4.350 -0.009 0.000 0.264 146 T C 0.765 175.418 174.700 -0.078 0.000 1.019 146 T CA -0.444 61.592 62.100 -0.107 0.000 0.910 146 T CB 0.176 68.871 68.868 -0.289 0.000 1.059 146 T HN 0.235 nan 8.240 nan 0.000 0.542 147 R N 1.487 121.972 120.500 -0.025 0.000 2.402 147 R HA 0.393 4.728 4.340 -0.009 0.000 0.331 147 R C 1.241 177.552 176.300 0.018 0.000 1.040 147 R CA 1.112 57.170 56.100 -0.069 0.000 0.980 147 R CB -0.799 29.389 30.300 -0.187 0.000 0.967 147 R HN 0.536 nan 8.270 nan 0.000 0.440 148 G N 4.430 113.242 108.800 0.020 0.000 2.160 148 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.251 148 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.251 148 G C 0.520 175.470 174.900 0.085 0.000 1.008 148 G CA 0.257 45.389 45.100 0.053 0.000 0.724 148 G HN 0.735 nan 8.290 nan 0.000 0.514 149 I N -0.100 120.455 120.570 -0.026 0.000 2.916 149 I HA 0.044 4.208 4.170 -0.009 0.000 0.267 149 I C 2.221 178.176 176.117 -0.270 0.000 1.263 149 I CA 0.786 61.917 61.300 -0.281 0.000 1.471 149 I CB 0.020 37.696 38.000 -0.540 0.000 1.089 149 I HN 0.370 nan 8.210 nan 0.000 0.468 150 L N -0.037 121.102 121.223 -0.139 0.000 2.610 150 L HA 0.068 4.403 4.340 -0.009 0.000 0.232 150 L C -0.133 176.705 176.870 -0.053 0.000 1.149 150 L CA 0.276 55.071 54.840 -0.074 0.000 0.872 150 L CB -0.359 41.691 42.059 -0.016 0.000 0.992 150 L HN 0.231 nan 8.230 nan 0.000 0.447 151 D N -1.121 119.245 120.400 -0.057 0.000 2.861 151 D HA 0.147 4.781 4.640 -0.009 0.000 0.216 151 D C -2.161 174.118 176.300 -0.035 0.000 1.323 151 D CA -1.478 52.495 54.000 -0.044 0.000 0.917 151 D CB 2.070 42.863 40.800 -0.011 0.000 1.582 151 D HN -0.334 nan 8.370 nan 0.000 0.576 152 P HA -0.114 nan 4.420 nan 0.000 0.219 152 P C 1.155 178.577 177.300 0.204 0.000 1.146 152 P CA 0.781 63.830 63.100 -0.084 0.000 0.808 152 P CB 0.482 31.595 31.700 -0.978 0.000 0.779 153 R N -0.221 120.377 120.500 0.162 0.000 2.148 153 R HA -0.037 4.297 4.340 -0.009 0.000 0.227 153 R C 2.076 178.453 176.300 0.128 0.000 1.103 153 R CA 1.884 58.110 56.100 0.210 0.000 0.983 153 R CB -0.752 29.625 30.300 0.130 0.000 0.874 153 R HN 0.337 nan 8.270 nan 0.000 0.451 154 T N -3.548 111.060 114.554 0.092 0.000 3.086 154 T HA 0.043 4.387 4.350 -0.009 0.000 0.250 154 T C 0.204 174.927 174.700 0.039 0.000 1.074 154 T CA -0.339 61.791 62.100 0.050 0.000 0.988 154 T CB -0.085 68.806 68.868 0.039 0.000 0.988 154 T HN 0.010 nan 8.240 nan 0.000 0.530 155 Y N 2.250 122.480 120.300 -0.117 0.000 2.425 155 Y HA 0.248 4.794 4.550 -0.007 0.000 0.331 155 Y C 1.278 176.998 175.900 -0.300 0.000 1.157 155 Y CA -2.264 55.686 58.100 -0.249 0.000 1.372 155 Y CB 0.373 38.550 38.460 -0.471 0.000 1.253 155 Y HN 0.204 nan 8.280 nan 0.000 0.536 156 Y N 4.807 124.546 120.300 -0.936 0.000 2.151 156 Y HA -0.359 4.185 4.550 -0.010 0.000 0.284 156 Y C 1.243 176.567 175.900 -0.960 0.000 1.166 156 Y CA 2.187 59.773 58.100 -0.856 0.000 1.163 156 Y CB -0.573 37.428 38.460 -0.765 0.000 0.974 156 Y HN 0.743 nan 8.280 nan 0.000 0.511 157 Y N 0.206 119.732 120.300 -1.290 0.000 2.571 157 Y HA -0.079 4.466 4.550 -0.009 0.000 0.294 157 Y C 2.669 178.098 175.900 -0.784 0.000 1.141 157 Y CA 1.237 58.643 58.100 -1.157 0.000 1.308 157 Y CB -0.473 37.312 38.460 -1.124 0.000 1.002 157 Y HN 0.117 nan 8.280 nan 0.000 0.551 158 R N 0.701 121.028 120.500 -0.288 0.000 2.081 158 R HA -0.165 4.169 4.340 -0.009 0.000 0.235 158 R C 2.045 178.278 176.300 -0.112 0.000 1.131 158 R CA 1.541 57.776 56.100 0.225 0.000 0.960 158 R CB 0.007 30.419 30.300 0.187 0.000 0.856 158 R HN 0.317 nan 8.270 nan 0.000 0.436 159 R N -0.386 119.768 120.500 -0.577 0.000 2.073 159 R HA -0.027 4.307 4.340 -0.009 0.000 0.229 159 R C 2.330 178.442 176.300 -0.314 0.000 1.120 159 R CA 1.281 56.965 56.100 -0.692 0.000 0.967 159 R CB -0.315 29.478 30.300 -0.845 0.000 0.862 159 R HN 0.079 nan 8.270 nan 0.000 0.436 160 V N 1.116 120.752 119.914 -0.463 0.000 2.295 160 V HA -0.232 3.882 4.120 -0.009 0.000 0.246 160 V C 2.162 178.335 176.094 0.132 0.000 1.049 160 V CA 1.699 63.849 62.300 -0.250 0.000 1.024 160 V CB -0.577 30.997 31.823 -0.414 0.000 0.648 160 V HN 0.115 nan 8.190 nan 0.000 0.447 161 F N 0.993 120.968 119.950 0.043 0.000 2.171 161 F HA -0.120 4.401 4.527 -0.010 0.000 0.300 161 F C 2.631 178.460 175.800 0.048 0.000 1.090 161 F CA 1.482 59.492 58.000 0.016 0.000 1.293 161 F CB -1.937 37.102 39.000 0.065 0.000 1.013 161 F HN 0.157 nan 8.300 nan 0.000 0.486 162 T N -0.223 114.555 114.554 0.373 0.000 2.708 162 T HA -0.165 4.179 4.350 -0.009 0.000 0.266 162 T C 1.513 176.360 174.700 0.245 0.000 1.037 162 T CA 1.606 63.900 62.100 0.324 0.000 1.146 162 T CB -0.377 68.755 68.868 0.440 0.000 0.865 162 T HN 0.094 nan 8.240 nan 0.000 0.435 163 D N 1.597 122.130 120.400 0.222 0.000 2.133 163 D HA -0.116 4.519 4.640 -0.009 0.000 0.192 163 D C 2.334 178.835 176.300 0.336 0.000 1.001 163 D CA 1.506 55.673 54.000 0.279 0.000 0.844 163 D CB -0.574 40.337 40.800 0.184 0.000 0.944 163 D HN 0.429 nan 8.370 nan 0.000 0.447 164 A N 0.471 123.405 122.820 0.190 0.000 1.933 164 A HA -0.122 4.193 4.320 -0.009 0.000 0.218 164 A C 2.557 180.178 177.584 0.062 0.000 1.175 164 A CA 1.185 53.279 52.037 0.094 0.000 0.628 164 A CB -0.676 18.114 19.000 -0.349 0.000 0.814 164 A HN 0.162 nan 8.150 nan 0.000 0.444 165 V N 0.267 120.198 119.914 0.028 0.000 2.343 165 V HA -0.213 3.902 4.120 -0.009 0.000 0.247 165 V C 2.643 178.736 176.094 -0.002 0.000 1.051 165 V CA 1.930 64.231 62.300 0.002 0.000 1.036 165 V CB -0.740 31.094 31.823 0.018 0.000 0.654 165 V HN 0.471 nan 8.190 nan 0.000 0.451 166 R N 0.150 120.689 120.500 0.064 0.000 2.148 166 R HA 0.038 4.373 4.340 -0.009 0.000 0.223 166 R C 2.330 178.454 176.300 -0.293 0.000 1.088 166 R CA 1.255 57.379 56.100 0.040 0.000 0.985 166 R CB -0.841 29.622 30.300 0.271 0.000 0.880 166 R HN 0.533 nan 8.270 nan 0.000 0.451 167 A N 0.863 123.436 122.820 -0.412 0.000 1.933 167 A HA -0.099 4.216 4.320 -0.009 0.000 0.218 167 A C 2.389 179.431 177.584 -0.903 0.000 1.175 167 A CA 1.372 52.842 52.037 -0.946 0.000 0.628 167 A CB -0.401 18.402 19.000 -0.328 0.000 0.814 167 A HN 0.089 nan 8.150 nan 0.000 0.444 168 V N 0.315 119.958 119.914 -0.453 0.000 2.358 168 V HA -0.196 3.918 4.120 -0.009 0.000 0.246 168 V C 2.464 178.370 176.094 -0.312 0.000 1.047 168 V CA 1.926 64.010 62.300 -0.361 0.000 1.035 168 V CB -0.773 30.952 31.823 -0.163 0.000 0.658 168 V HN 0.513 nan 8.190 nan 0.000 0.452 169 E N 0.817 120.873 120.200 -0.240 0.000 2.077 169 E HA -0.208 4.137 4.350 -0.009 0.000 0.193 169 E C 2.404 178.905 176.600 -0.164 0.000 0.989 169 E CA 1.601 57.910 56.400 -0.151 0.000 0.800 169 E CB -0.560 29.093 29.700 -0.078 0.000 0.746 169 E HN 0.578 nan 8.360 nan 0.000 0.452 170 A N 1.701 124.335 122.820 -0.309 0.000 1.902 170 A HA -0.100 4.215 4.320 -0.009 0.000 0.217 170 A C 2.465 180.058 177.584 0.015 0.000 1.181 170 A CA 2.189 54.126 52.037 -0.167 0.000 0.623 170 A CB -0.648 18.125 19.000 -0.378 0.000 0.818 170 A HN 0.277 nan 8.150 nan 0.000 0.443 171 A N -0.032 122.533 122.820 -0.424 0.000 1.865 171 A HA 0.118 4.432 4.320 -0.009 0.000 0.217 171 A C 2.522 180.086 177.584 -0.034 0.000 1.191 171 A CA 2.282 54.187 52.037 -0.221 0.000 0.623 171 A CB -1.173 17.512 19.000 -0.524 0.000 0.826 171 A HN 1.189 nan 8.150 nan 0.000 0.444 172 A N 0.139 122.903 122.820 -0.093 0.000 2.024 172 A HA -0.110 4.204 4.320 -0.009 0.000 0.220 172 A C 2.421 180.007 177.584 0.004 0.000 1.164 172 A CA 2.315 54.325 52.037 -0.045 0.000 0.643 172 A CB -0.887 18.074 19.000 -0.064 0.000 0.806 172 A HN 1.100 nan 8.150 nan 0.000 0.451 173 S N -1.690 114.045 115.700 0.058 0.000 2.489 173 S HA 0.054 4.518 4.470 -0.009 0.000 0.228 173 S C 0.472 175.109 174.600 0.061 0.000 0.995 173 S CA -0.198 58.056 58.200 0.091 0.000 0.934 173 S CB -0.528 62.776 63.200 0.173 0.000 0.771 173 S HN 0.334 nan 8.310 nan 0.000 0.522 174 F N 4.210 124.062 119.950 -0.162 0.000 2.504 174 F HA 0.352 4.874 4.527 -0.009 0.000 0.369 174 F C -1.478 174.172 175.800 -0.250 0.000 1.082 174 F CA -2.310 55.445 58.000 -0.409 0.000 1.216 174 F CB 1.073 39.688 39.000 -0.642 0.000 1.108 174 F HN -0.006 nan 8.300 nan 0.000 0.554 175 P HA -0.189 nan 4.420 nan 0.000 0.220 175 P C 0.405 177.554 177.300 -0.253 0.000 1.148 175 P CA 1.487 64.350 63.100 -0.396 0.000 0.803 175 P CB 0.082 31.523 31.700 -0.433 0.000 0.782 176 Q N -0.741 118.921 119.800 -0.230 0.000 2.403 176 Q HA 0.119 4.454 4.340 -0.009 0.000 0.203 176 Q C 0.161 176.193 176.000 0.054 0.000 0.932 176 Q CA -0.063 55.728 55.803 -0.021 0.000 0.945 176 Q CB 0.260 29.046 28.738 0.079 0.000 1.045 176 Q HN 0.084 nan 8.270 nan 0.000 0.511 177 V N 2.396 122.355 119.914 0.075 0.000 2.455 177 V HA 0.007 4.121 4.120 -0.009 0.000 0.273 177 V C 0.037 176.110 176.094 -0.035 0.000 1.045 177 V CA -0.420 61.898 62.300 0.030 0.000 0.976 177 V CB 1.034 32.883 31.823 0.045 0.000 0.993 177 V HN 0.121 nan 8.190 nan 0.000 0.475 178 D N 4.278 124.637 120.400 -0.068 0.000 2.338 178 D HA 0.094 4.729 4.640 -0.009 0.000 0.255 178 D C 1.067 177.297 176.300 -0.117 0.000 1.237 178 D CA 0.200 54.137 54.000 -0.104 0.000 0.883 178 D CB 1.185 41.898 40.800 -0.146 0.000 1.087 178 D HN 0.589 nan 8.370 nan 0.000 0.485 179 Q N 2.227 121.970 119.800 -0.094 0.000 2.436 179 Q HA -0.077 4.258 4.340 -0.009 0.000 0.209 179 Q C 0.725 176.666 176.000 -0.098 0.000 0.965 179 Q CA 0.624 56.377 55.803 -0.084 0.000 0.910 179 Q CB 0.485 29.186 28.738 -0.061 0.000 0.980 179 Q HN 0.518 nan 8.270 nan 0.000 0.491 180 E N 0.433 120.554 120.200 -0.132 0.000 2.481 180 E HA -0.002 4.342 4.350 -0.009 0.000 0.195 180 E C 0.370 176.790 176.600 -0.300 0.000 1.047 180 E CA 0.438 56.747 56.400 -0.151 0.000 0.867 180 E CB 0.343 29.965 29.700 -0.130 0.000 0.858 180 E HN 0.235 nan 8.360 nan 0.000 0.513 181 R N 0.489 120.753 120.500 -0.392 0.000 2.772 181 R HA 0.384 4.718 4.340 -0.009 0.000 0.358 181 R C -0.222 175.920 176.300 -0.264 0.000 1.143 181 R CA -0.141 55.514 56.100 -0.742 0.000 1.153 181 R CB 0.620 30.327 30.300 -0.988 0.000 1.329 181 R HN -0.042 nan 8.270 nan 0.000 0.615 182 I N 1.589 122.104 120.570 -0.092 0.000 2.315 182 I HA 0.237 4.401 4.170 -0.009 0.000 0.291 182 I C -0.077 176.080 176.117 0.067 0.000 1.006 182 I CA -0.790 60.499 61.300 -0.018 0.000 1.265 182 I CB 1.694 39.663 38.000 -0.052 0.000 1.387 182 I HN -0.142 nan 8.210 nan 0.000 0.475 183 V N 7.339 127.277 119.914 0.040 0.000 2.513 183 V HA 0.455 4.570 4.120 -0.009 0.000 0.299 183 V C 0.005 176.044 176.094 -0.093 0.000 1.035 183 V CA -0.719 61.587 62.300 0.010 0.000 0.889 183 V CB 1.883 33.661 31.823 -0.075 0.000 0.988 183 V HN 0.532 nan 8.190 nan 0.000 0.440 184 I N 1.851 122.390 120.570 -0.052 0.000 2.377 184 I HA 0.968 5.132 4.170 -0.009 0.000 0.293 184 I C -0.073 176.014 176.117 -0.050 0.000 0.987 184 I CA -0.484 60.790 61.300 -0.044 0.000 1.185 184 I CB 1.626 39.683 38.000 0.095 0.000 1.341 184 I HN 0.618 nan 8.210 nan 0.000 0.455 185 A N 4.239 127.011 122.820 -0.081 0.000 2.422 185 A HA 1.000 5.314 4.320 -0.009 0.000 0.302 185 A C -0.329 177.299 177.584 0.075 0.000 1.041 185 A CA -0.293 51.718 52.037 -0.044 0.000 0.708 185 A CB 1.667 20.601 19.000 -0.110 0.000 1.257 185 A HN 1.233 nan 8.150 nan 0.000 0.414 186 G N -0.352 108.505 108.800 0.095 0.000 2.547 186 G HA2 0.681 4.636 3.960 -0.009 0.000 0.291 186 G HA3 0.681 4.636 3.960 -0.009 0.000 0.291 186 G C -0.417 174.541 174.900 0.096 0.000 1.471 186 G CA 0.262 45.457 45.100 0.157 0.000 0.798 186 G HN 1.430 nan 8.290 nan 0.000 0.504 190 G N 0.660 109.663 108.800 0.338 0.000 2.469 190 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.220 190 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.220 190 G C 1.103 176.132 174.900 0.214 0.000 1.136 190 G CA 1.207 46.494 45.100 0.310 0.000 0.759 190 G HN 0.470 nan 8.290 nan 0.000 0.562 191 G N 0.545 109.441 108.800 0.159 0.000 2.403 191 G HA2 0.131 4.086 3.960 -0.009 0.000 0.216 191 G HA3 0.131 4.086 3.960 -0.009 0.000 0.216 191 G C 1.736 176.647 174.900 0.019 0.000 1.154 191 G CA 1.246 46.379 45.100 0.055 0.000 0.784 191 G HN 0.563 nan 8.290 nan 0.000 0.538 192 G N 1.050 109.907 108.800 0.094 0.000 2.408 192 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.217 192 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.217 192 G C 1.752 176.561 174.900 -0.152 0.000 1.150 192 G CA 0.733 45.857 45.100 0.041 0.000 0.776 192 G HN 0.432 nan 8.290 nan 0.000 0.542 193 I N 1.400 121.908 120.570 -0.103 0.000 2.179 193 I HA -0.155 4.010 4.170 -0.009 0.000 0.242 193 I C 3.290 179.058 176.117 -0.582 0.000 1.088 193 I CA 1.018 62.087 61.300 -0.385 0.000 1.357 193 I CB -0.223 37.621 38.000 -0.260 0.000 1.051 193 I HN 0.228 nan 8.210 nan 0.000 0.409 194 A N 0.547 123.186 122.820 -0.302 0.000 1.933 194 A HA -0.212 4.102 4.320 -0.009 0.000 0.218 194 A C 2.242 179.699 177.584 -0.210 0.000 1.175 194 A CA 1.502 53.453 52.037 -0.143 0.000 0.628 194 A CB -0.765 18.275 19.000 0.066 0.000 0.814 194 A HN 0.360 nan 8.150 nan 0.000 0.444 195 L N -0.367 120.721 121.223 -0.226 0.000 2.046 195 L HA -0.056 4.279 4.340 -0.009 0.000 0.208 195 L C 2.755 179.431 176.870 -0.323 0.000 1.077 195 L CA 1.974 56.728 54.840 -0.144 0.000 0.747 195 L CB -0.863 41.181 42.059 -0.026 0.000 0.896 195 L HN 0.367 nan 8.230 nan 0.000 0.432 196 A N -1.315 121.032 122.820 -0.787 0.000 1.877 196 A HA -0.160 4.155 4.320 -0.009 0.000 0.216 196 A C 2.252 179.276 177.584 -0.933 0.000 1.186 196 A CA 1.991 53.092 52.037 -1.559 0.000 0.620 196 A CB -1.054 16.525 19.000 -2.369 0.000 0.822 196 A HN 0.267 nan 8.150 nan 0.000 0.443 197 V N 1.178 120.714 119.914 -0.631 0.000 2.490 197 V HA -0.233 3.882 4.120 -0.009 0.000 0.250 197 V C 2.913 178.896 176.094 -0.185 0.000 1.061 197 V CA 2.234 64.324 62.300 -0.350 0.000 1.064 197 V CB -0.947 30.730 31.823 -0.243 0.000 0.670 197 V HN 0.822 nan 8.190 nan 0.000 0.461 198 S N 0.834 116.456 115.700 -0.130 0.000 2.423 198 S HA -0.058 4.407 4.470 -0.009 0.000 0.231 198 S C 1.907 176.509 174.600 0.003 0.000 1.014 198 S CA 1.208 59.411 58.200 0.005 0.000 0.965 198 S CB -0.250 63.034 63.200 0.139 0.000 0.785 198 S HN 0.571 nan 8.310 nan 0.000 0.495 199 A N 0.960 123.756 122.820 -0.039 0.000 1.997 199 A HA 0.501 4.815 4.320 -0.009 0.000 0.212 199 A C 2.099 179.684 177.584 0.001 0.000 1.178 199 A CA 0.323 52.374 52.037 0.024 0.000 0.698 199 A CB -0.307 18.800 19.000 0.178 0.000 0.842 199 A HN 0.497 nan 8.150 nan 0.000 0.458 200 L N -1.028 120.138 121.223 -0.094 0.000 2.408 200 L HA 0.143 4.478 4.340 -0.009 0.000 0.215 200 L C 1.282 178.131 176.870 -0.035 0.000 1.081 200 L CA 0.214 55.009 54.840 -0.075 0.000 0.840 200 L CB 0.122 42.058 42.059 -0.206 0.000 1.002 200 L HN 0.307 nan 8.230 nan 0.000 0.468 201 S N -0.275 115.395 115.700 -0.050 0.000 2.586 201 S HA 0.201 4.665 4.470 -0.009 0.000 0.274 201 S C 0.911 175.508 174.600 -0.005 0.000 1.281 201 S CA -0.581 57.603 58.200 -0.025 0.000 1.035 201 S CB 0.890 64.069 63.200 -0.035 0.000 0.962 201 S HN 0.055 nan 8.310 nan 0.000 0.512 202 K N 2.805 123.205 120.400 -0.001 0.000 2.354 202 K HA 0.219 4.533 4.320 -0.009 0.000 0.194 202 K C 1.047 177.647 176.600 0.001 0.000 1.038 202 K CA 0.239 56.529 56.287 0.006 0.000 1.052 202 K CB 0.157 32.662 32.500 0.009 0.000 0.861 202 K HN 0.503 nan 8.250 nan 0.000 0.535 203 K N 0.758 121.152 120.400 -0.010 0.000 2.334 203 K HA 0.191 4.505 4.320 -0.009 0.000 0.195 203 K C 0.706 177.300 176.600 -0.011 0.000 1.045 203 K CA 0.016 56.292 56.287 -0.019 0.000 1.004 203 K CB 0.617 33.092 32.500 -0.042 0.000 0.837 203 K HN -0.020 nan 8.250 nan 0.000 0.510 204 A N 1.951 124.771 122.820 -0.000 0.000 2.462 204 A HA 0.086 4.401 4.320 -0.009 0.000 0.243 204 A C 0.820 178.440 177.584 0.060 0.000 1.076 204 A CA 0.205 52.255 52.037 0.022 0.000 0.773 204 A CB 0.421 19.437 19.000 0.028 0.000 1.010 204 A HN 0.001 nan 8.150 nan 0.000 0.493 205 K N 0.372 120.832 120.400 0.099 0.000 2.370 205 K HA 0.399 4.713 4.320 -0.009 0.000 0.194 205 K C 0.350 177.075 176.600 0.208 0.000 1.070 205 K CA 1.181 57.565 56.287 0.162 0.000 0.998 205 K CB 0.613 33.233 32.500 0.199 0.000 0.911 205 K HN 0.853 nan 8.250 nan 0.000 0.533 206 A N 0.987 123.923 122.820 0.193 0.000 2.594 206 A HA 0.628 4.943 4.320 -0.009 0.000 0.295 206 A C -1.891 175.762 177.584 0.114 0.000 1.071 206 A CA -0.718 51.423 52.037 0.174 0.000 0.685 206 A CB 1.386 20.479 19.000 0.154 0.000 1.285 206 A HN 0.069 nan 8.150 nan 0.000 0.405 207 L N 1.390 122.668 121.223 0.091 0.000 2.333 207 L HA 0.751 5.085 4.340 -0.009 0.000 0.280 207 L C -1.437 175.357 176.870 -0.125 0.000 1.004 207 L CA -0.367 54.458 54.840 -0.026 0.000 0.820 207 L CB 1.200 43.222 42.059 -0.062 0.000 1.247 207 L HN 0.575 nan 8.230 nan 0.000 0.416 208 L N 5.591 126.730 121.223 -0.141 0.000 2.280 208 L HA 0.486 4.821 4.340 -0.009 0.000 0.287 208 L C -0.729 176.004 176.870 -0.228 0.000 1.023 208 L CA -0.420 54.312 54.840 -0.180 0.000 0.819 208 L CB 1.510 43.529 42.059 -0.066 0.000 1.212 208 L HN 0.685 nan 8.230 nan 0.000 0.420 209 C N 3.131 122.195 119.300 -0.393 0.000 2.534 209 C HA 0.424 4.878 4.460 -0.009 0.000 0.309 209 C C -0.640 174.161 174.990 -0.315 0.000 1.072 209 C CA -0.639 58.095 59.018 -0.473 0.000 1.441 209 C CB -0.023 27.079 27.740 -1.063 0.000 1.906 209 C HN 0.681 nan 8.230 nan 0.000 0.429 210 D N 3.484 123.803 120.400 -0.135 0.000 2.193 210 D HA 0.305 4.940 4.640 -0.009 0.000 0.244 210 D C 0.772 177.060 176.300 -0.020 0.000 1.064 210 D CA 0.296 54.256 54.000 -0.067 0.000 0.845 210 D CB 1.961 42.723 40.800 -0.064 0.000 1.148 210 D HN 1.053 nan 8.370 nan 0.000 0.464 211 V N 0.312 120.235 119.914 0.015 0.000 5.562 211 V HA -0.163 3.951 4.120 -0.009 0.000 0.232 211 V C -2.385 173.810 176.094 0.168 0.000 0.694 211 V CA -0.759 61.588 62.300 0.077 0.000 0.574 211 V CB -2.023 29.783 31.823 -0.028 0.000 0.230 211 V HN 0.480 nan 8.190 nan 0.000 0.568 212 P HA 0.318 nan 4.420 nan 0.000 0.268 212 P C -0.337 177.157 177.300 0.323 0.000 1.204 212 P CA 0.036 63.261 63.100 0.209 0.000 0.768 212 P CB 1.029 32.825 31.700 0.161 0.000 0.842 213 F N 4.671 124.701 119.950 0.133 0.000 2.411 213 F HA 0.370 4.892 4.527 -0.008 0.000 0.324 213 F C 0.985 176.836 175.800 0.085 0.000 1.086 213 F CA -0.813 57.240 58.000 0.088 0.000 1.028 213 F CB 0.380 39.390 39.000 0.018 0.000 1.284 213 F HN 0.264 nan 8.300 nan 0.000 0.501 214 L N 1.562 122.371 121.223 -0.689 0.000 3.754 214 L HA -0.261 4.073 4.340 -0.009 0.000 0.410 214 L C -1.184 175.378 176.870 -0.513 0.000 1.230 214 L CA -0.252 54.232 54.840 -0.593 0.000 0.901 214 L CB -2.521 39.443 42.059 -0.158 0.000 1.982 214 L HN 0.538 nan 8.230 nan 0.000 0.822 215 C N -0.344 118.698 119.300 -0.430 0.000 2.482 215 C HA 0.597 5.051 4.460 -0.009 0.000 0.317 215 C C 1.015 175.907 174.990 -0.163 0.000 1.197 215 C CA -0.479 58.435 59.018 -0.174 0.000 1.432 215 C CB 1.103 28.895 27.740 0.088 0.000 2.062 215 C HN 0.557 nan 8.230 nan 0.000 0.471 216 H N 1.671 120.633 119.070 -0.179 0.000 2.672 216 H HA -0.167 4.382 4.556 -0.011 0.000 0.325 216 H C 0.266 175.561 175.328 -0.055 0.000 1.158 216 H CA 0.224 56.248 56.048 -0.040 0.000 1.134 216 H CB -1.395 28.393 29.762 0.043 0.000 1.553 216 H HN 0.739 nan 8.280 nan 0.000 0.419 217 F N 0.690 120.759 119.950 0.197 0.000 2.126 217 F HA -0.202 4.318 4.527 -0.011 0.000 0.299 217 F C 2.694 178.559 175.800 0.109 0.000 1.096 217 F CA 1.918 59.990 58.000 0.120 0.000 1.255 217 F CB -0.313 38.863 39.000 0.294 0.000 0.997 217 F HN 0.291 nan 8.300 nan 0.000 0.479 218 R N 0.702 121.380 120.500 0.298 0.000 2.081 218 R HA -0.152 4.182 4.340 -0.009 0.000 0.235 218 R C 2.255 178.461 176.300 -0.156 0.000 1.131 218 R CA 1.460 57.527 56.100 -0.055 0.000 0.960 218 R CB -0.346 29.807 30.300 -0.244 0.000 0.856 218 R HN 0.114 nan 8.270 nan 0.000 0.436 219 R N 0.101 120.386 120.500 -0.359 0.000 2.073 219 R HA 0.106 4.440 4.340 -0.009 0.000 0.229 219 R C 1.977 178.088 176.300 -0.314 0.000 1.120 219 R CA 1.735 57.556 56.100 -0.465 0.000 0.967 219 R CB -0.812 28.848 30.300 -1.067 0.000 0.862 219 R HN 0.263 nan 8.270 nan 0.000 0.436 220 A N 0.070 122.664 122.820 -0.376 0.000 1.892 220 A HA -0.148 4.167 4.320 -0.009 0.000 0.218 220 A C 2.343 179.766 177.584 -0.269 0.000 1.188 220 A CA 1.978 53.717 52.037 -0.496 0.000 0.631 220 A CB -0.949 17.267 19.000 -1.307 0.000 0.822 220 A HN 0.217 nan 8.150 nan 0.000 0.447 221 V N -0.467 119.370 119.914 -0.128 0.000 2.626 221 V HA -0.245 3.870 4.120 -0.009 0.000 0.252 221 V C 2.412 178.517 176.094 0.017 0.000 1.067 221 V CA 2.250 64.570 62.300 0.032 0.000 1.081 221 V CB -0.619 31.322 31.823 0.196 0.000 0.686 221 V HN 0.688 nan 8.190 nan 0.000 0.468 222 Q N -1.366 118.417 119.800 -0.029 0.000 2.408 222 Q HA 0.179 4.513 4.340 -0.009 0.000 0.205 222 Q C 1.976 177.948 176.000 -0.046 0.000 0.919 222 Q CA 0.405 56.188 55.803 -0.033 0.000 0.932 222 Q CB 0.429 29.134 28.738 -0.055 0.000 1.058 222 Q HN 0.509 nan 8.270 nan 0.000 0.517 223 L N -0.075 121.114 121.223 -0.056 0.000 2.286 223 L HA 0.170 4.505 4.340 -0.009 0.000 0.203 223 L C 0.513 177.402 176.870 0.032 0.000 1.068 223 L CA 0.324 55.143 54.840 -0.035 0.000 0.811 223 L CB 0.819 42.857 42.059 -0.035 0.000 0.989 223 L HN 0.073 nan 8.230 nan 0.000 0.467 224 V N -3.093 116.844 119.914 0.037 0.000 2.864 224 V HA 0.408 4.522 4.120 -0.009 0.000 0.314 224 V C -0.452 175.674 176.094 0.053 0.000 1.073 224 V CA -0.612 61.724 62.300 0.061 0.000 0.956 224 V CB 1.723 33.578 31.823 0.052 0.000 1.023 224 V HN 0.310 nan 8.190 nan 0.000 0.435 225 D N 0.476 120.905 120.400 0.047 0.000 2.440 225 D HA 0.116 4.750 4.640 -0.009 0.000 0.216 225 D C 0.752 177.089 176.300 0.063 0.000 1.150 225 D CA 0.505 54.533 54.000 0.045 0.000 0.832 225 D CB -0.116 40.709 40.800 0.041 0.000 0.992 225 D HN 0.855 nan 8.370 nan 0.000 0.502 226 T N -2.292 112.298 114.554 0.060 0.000 2.868 226 T HA 0.166 4.511 4.350 -0.009 0.000 0.292 226 T C 0.403 175.152 174.700 0.083 0.000 1.028 226 T CA -0.525 61.622 62.100 0.078 0.000 1.059 226 T CB 1.037 69.904 68.868 -0.002 0.000 0.991 226 T HN 0.099 nan 8.240 nan 0.000 0.531 227 H N 2.043 121.111 119.070 -0.004 0.000 2.615 227 H HA 0.186 4.737 4.556 -0.008 0.000 0.363 227 H C -1.447 173.771 175.328 -0.184 0.000 1.148 227 H CA -1.625 54.407 56.048 -0.025 0.000 1.401 227 H CB 1.303 31.076 29.762 0.020 0.000 1.461 227 H HN 0.549 nan 8.280 nan 0.000 0.588 228 P HA -0.011 nan 4.420 nan 0.000 0.251 228 P C 0.742 178.032 177.300 -0.018 0.000 1.223 228 P CA 0.452 63.432 63.100 -0.200 0.000 0.796 228 P CB 0.123 31.408 31.700 -0.691 0.000 1.068 229 Y N 1.300 121.686 120.300 0.144 0.000 2.256 229 Y HA -0.129 4.417 4.550 -0.008 0.000 0.288 229 Y C 2.582 178.482 175.900 -0.000 0.000 1.155 229 Y CA 1.079 59.276 58.100 0.162 0.000 1.203 229 Y CB -1.577 36.993 38.460 0.184 0.000 0.980 229 Y HN -0.024 nan 8.280 nan 0.000 0.530 230 A N -0.091 122.717 122.820 -0.019 0.000 2.125 230 A HA -0.178 4.136 4.320 -0.009 0.000 0.219 230 A C 2.039 179.437 177.584 -0.310 0.000 1.156 230 A CA 1.366 53.285 52.037 -0.195 0.000 0.671 230 A CB -0.565 18.246 19.000 -0.315 0.000 0.794 230 A HN 0.552 nan 8.150 nan 0.000 0.459 231 E N -0.187 119.861 120.200 -0.253 0.000 2.110 231 E HA -0.173 4.171 4.350 -0.009 0.000 0.193 231 E C 1.692 178.253 176.600 -0.064 0.000 0.988 231 E CA 1.316 57.649 56.400 -0.111 0.000 0.804 231 E CB -0.285 29.523 29.700 0.180 0.000 0.745 231 E HN 0.752 nan 8.360 nan 0.000 0.458 232 I N 0.908 121.488 120.570 0.015 0.000 2.202 232 I HA -0.226 3.939 4.170 -0.009 0.000 0.242 232 I C 2.388 178.523 176.117 0.029 0.000 1.091 232 I CA 1.144 62.451 61.300 0.011 0.000 1.368 232 I CB -0.421 37.589 38.000 0.017 0.000 1.058 232 I HN 0.074 nan 8.210 nan 0.000 0.410 233 T N 0.802 115.363 114.554 0.012 0.000 2.684 233 T HA -0.159 4.185 4.350 -0.009 0.000 0.267 233 T C 1.727 176.399 174.700 -0.046 0.000 1.036 233 T CA 1.575 63.682 62.100 0.012 0.000 1.148 233 T CB -0.394 68.477 68.868 0.005 0.000 0.863 233 T HN 0.275 nan 8.240 nan 0.000 0.436 234 N N 0.781 119.364 118.700 -0.195 0.000 2.120 234 N HA -0.025 4.709 4.740 -0.009 0.000 0.188 234 N C 1.513 176.933 175.510 -0.150 0.000 1.024 234 N CA 0.818 53.666 53.050 -0.336 0.000 0.852 234 N CB -0.666 37.237 38.487 -0.974 0.000 1.003 234 N HN 0.388 nan 8.380 nan 0.000 0.424 235 F N 1.616 121.458 119.950 -0.180 0.000 2.095 235 F HA -0.068 4.453 4.527 -0.011 0.000 0.298 235 F C 2.016 177.872 175.800 0.093 0.000 1.104 235 F CA 1.142 59.178 58.000 0.060 0.000 1.232 235 F CB -0.247 38.798 39.000 0.075 0.000 0.987 235 F HN -0.052 nan 8.300 nan 0.000 0.475 236 L N 0.012 121.367 121.223 0.221 0.000 2.141 236 L HA -0.192 4.142 4.340 -0.009 0.000 0.209 236 L C 2.331 179.220 176.870 0.031 0.000 1.094 236 L CA 1.231 56.153 54.840 0.136 0.000 0.763 236 L CB -0.639 41.508 42.059 0.146 0.000 0.908 236 L HN 0.069 nan 8.230 nan 0.000 0.437 237 K N -0.707 119.690 120.400 -0.004 0.000 2.147 237 K HA -0.123 4.191 4.320 -0.009 0.000 0.205 237 K C 1.956 178.510 176.600 -0.077 0.000 1.049 237 K CA 1.683 57.951 56.287 -0.031 0.000 0.936 237 K CB -0.108 32.370 32.500 -0.038 0.000 0.722 237 K HN 0.308 nan 8.250 nan 0.000 0.446 238 T N -0.504 113.960 114.554 -0.150 0.000 2.925 238 T HA 0.008 4.352 4.350 -0.009 0.000 0.245 238 T C 0.569 175.041 174.700 -0.379 0.000 1.025 238 T CA 0.476 62.407 62.100 -0.282 0.000 1.149 238 T CB 0.012 68.647 68.868 -0.387 0.000 0.866 238 T HN 0.192 nan 8.240 nan 0.000 0.437 239 H N 2.450 121.340 119.070 -0.300 0.000 2.855 239 H HA 0.302 4.852 4.556 -0.010 0.000 0.238 239 H C 0.994 176.249 175.328 -0.121 0.000 1.847 239 H CA -0.053 55.828 56.048 -0.279 0.000 1.368 239 H CB 0.093 29.535 29.762 -0.535 0.000 1.758 239 H HN 0.245 nan 8.280 nan 0.000 0.546 240 R N 0.613 121.105 120.500 -0.014 0.000 2.237 240 R HA -0.088 4.247 4.340 -0.009 0.000 0.219 240 R C 1.075 177.399 176.300 0.040 0.000 1.080 240 R CA 1.150 57.258 56.100 0.014 0.000 0.995 240 R CB 0.214 30.509 30.300 -0.007 0.000 0.875 240 R HN 0.511 nan 8.270 nan 0.000 0.462 241 D N -0.084 120.343 120.400 0.045 0.000 2.340 241 D HA -0.072 4.563 4.640 -0.009 0.000 0.220 241 D C 0.800 177.142 176.300 0.070 0.000 1.039 241 D CA 0.493 54.524 54.000 0.051 0.000 0.866 241 D CB 0.189 41.014 40.800 0.043 0.000 0.913 241 D HN -0.026 nan 8.370 nan 0.000 0.523 242 K N 0.558 121.015 120.400 0.095 0.000 2.414 242 K HA 0.096 4.410 4.320 -0.009 0.000 0.204 242 K C 1.388 178.062 176.600 0.123 0.000 1.026 242 K CA -0.161 56.192 56.287 0.110 0.000 1.108 242 K CB 0.965 33.548 32.500 0.138 0.000 0.855 242 K HN 0.307 nan 8.250 nan 0.000 0.517 243 E N 2.091 122.371 120.200 0.134 0.000 2.049 243 E HA -0.261 4.084 4.350 -0.009 0.000 0.198 243 E C 1.731 178.472 176.600 0.235 0.000 1.007 243 E CA 1.573 58.090 56.400 0.195 0.000 0.809 243 E CB 0.185 30.009 29.700 0.208 0.000 0.749 243 E HN 0.385 nan 8.360 nan 0.000 0.450 244 E N 0.223 120.523 120.200 0.167 0.000 2.051 244 E HA -0.207 4.138 4.350 -0.009 0.000 0.192 244 E C 2.227 178.915 176.600 0.146 0.000 0.991 244 E CA 1.394 57.884 56.400 0.150 0.000 0.799 244 E CB -0.168 29.581 29.700 0.082 0.000 0.748 244 E HN 0.365 nan 8.360 nan 0.000 0.449 245 I N 0.440 121.069 120.570 0.098 0.000 2.226 245 I HA -0.267 3.898 4.170 -0.009 0.000 0.245 245 I C 2.412 178.536 176.117 0.011 0.000 1.100 245 I CA 0.730 62.067 61.300 0.063 0.000 1.374 245 I CB -0.154 37.872 38.000 0.043 0.000 1.057 245 I HN 0.083 nan 8.210 nan 0.000 0.413 246 V N 0.371 120.259 119.914 -0.042 0.000 2.295 246 V HA -0.280 3.834 4.120 -0.009 0.000 0.246 246 V C 2.177 178.094 176.094 -0.296 0.000 1.049 246 V CA 2.008 64.157 62.300 -0.252 0.000 1.024 246 V CB -0.608 31.006 31.823 -0.349 0.000 0.648 246 V HN 0.249 nan 8.190 nan 0.000 0.447 247 F N -0.003 119.960 119.950 0.021 0.000 2.325 247 F HA -0.005 4.518 4.527 -0.006 0.000 0.299 247 F C 2.463 178.377 175.800 0.191 0.000 1.090 247 F CA 1.369 59.418 58.000 0.081 0.000 1.392 247 F CB -0.457 38.608 39.000 0.109 0.000 1.053 247 F HN -0.005 nan 8.300 nan 0.000 0.521 248 R N 0.060 120.757 120.500 0.328 0.000 2.066 248 R HA -0.137 4.198 4.340 -0.009 0.000 0.232 248 R C 2.039 178.459 176.300 0.199 0.000 1.131 248 R CA 2.045 58.327 56.100 0.302 0.000 0.955 248 R CB -0.650 29.802 30.300 0.253 0.000 0.851 248 R HN 0.133 nan 8.270 nan 0.000 0.432 249 T N 1.756 116.371 114.554 0.102 0.000 2.665 249 T HA -0.148 4.197 4.350 -0.009 0.000 0.268 249 T C 1.785 176.576 174.700 0.150 0.000 1.035 249 T CA 1.602 63.740 62.100 0.063 0.000 1.151 249 T CB -0.169 68.581 68.868 -0.198 0.000 0.862 249 T HN 0.197 nan 8.240 nan 0.000 0.438 250 L N 1.531 122.720 121.223 -0.056 0.000 2.201 250 L HA -0.092 4.243 4.340 -0.009 0.000 0.212 250 L C 2.866 179.870 176.870 0.224 0.000 1.105 250 L CA 1.200 55.973 54.840 -0.111 0.000 0.775 250 L CB -0.707 41.020 42.059 -0.553 0.000 0.913 250 L HN 0.399 nan 8.230 nan 0.000 0.440 251 S N -0.765 115.013 115.700 0.130 0.000 2.419 251 S HA -0.244 4.220 4.470 -0.009 0.000 0.235 251 S C 1.760 176.333 174.600 -0.045 0.000 1.019 251 S CA 1.122 59.286 58.200 -0.059 0.000 0.982 251 S CB -0.773 62.083 63.200 -0.573 0.000 0.789 251 S HN 0.454 nan 8.310 nan 0.000 0.490 252 Y N 0.365 120.608 120.300 -0.095 0.000 2.561 252 Y HA 0.264 4.809 4.550 -0.009 0.000 0.291 252 Y C 0.955 176.685 175.900 -0.283 0.000 1.141 252 Y CA 0.251 58.120 58.100 -0.386 0.000 1.303 252 Y CB -0.232 37.526 38.460 -1.171 0.000 1.015 252 Y HN 0.326 nan 8.280 nan 0.000 0.547 253 F N -1.650 118.721 119.950 0.702 0.000 2.729 253 F HA 0.184 4.705 4.527 -0.010 0.000 0.315 253 F C 0.316 176.716 175.800 1.000 0.000 1.102 253 F CA -0.826 57.800 58.000 1.042 0.000 1.204 253 F CB 0.378 39.863 39.000 0.809 0.000 1.052 253 F HN -0.212 nan 8.300 nan 0.000 0.551 254 D N 0.867 121.726 120.400 0.764 0.000 2.317 254 D HA 0.129 4.763 4.640 -0.009 0.000 0.252 254 D C 1.481 178.000 176.300 0.366 0.000 1.174 254 D CA 0.353 54.672 54.000 0.533 0.000 0.866 254 D CB 1.940 42.955 40.800 0.358 0.000 1.127 254 D HN 0.335 nan 8.370 nan 0.000 0.467 255 G N 2.849 111.847 108.800 0.331 0.000 2.450 255 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.220 255 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.220 255 G C 1.645 176.682 174.900 0.230 0.000 1.130 255 G CA 0.542 45.839 45.100 0.330 0.000 0.760 255 G HN 0.496 nan 8.290 nan 0.000 0.557 256 V N 1.454 121.430 119.914 0.104 0.000 2.407 256 V HA -0.194 3.921 4.120 -0.009 0.000 0.248 256 V C 2.561 178.551 176.094 -0.173 0.000 1.055 256 V CA 1.888 64.181 62.300 -0.012 0.000 1.049 256 V CB -0.408 31.338 31.823 -0.129 0.000 0.662 256 V HN 0.331 nan 8.190 nan 0.000 0.455 257 N N -0.280 118.265 118.700 -0.259 0.000 2.300 257 N HA -0.037 4.698 4.740 -0.009 0.000 0.179 257 N C 1.615 176.843 175.510 -0.469 0.000 1.016 257 N CA 1.170 53.896 53.050 -0.540 0.000 0.876 257 N CB -0.350 37.643 38.487 -0.824 0.000 0.979 257 N HN 0.460 nan 8.380 nan 0.000 0.432 258 F N 1.417 121.336 119.950 -0.052 0.000 2.206 258 F HA 0.077 4.600 4.527 -0.007 0.000 0.298 258 F C 2.389 178.168 175.800 -0.035 0.000 1.090 258 F CA 0.657 58.647 58.000 -0.017 0.000 1.323 258 F CB -0.778 38.208 39.000 -0.024 0.000 1.028 258 F HN -0.019 nan 8.300 nan 0.000 0.492 259 A N 0.277 123.219 122.820 0.203 0.000 1.908 259 A HA -0.115 4.199 4.320 -0.009 0.000 0.218 259 A C 2.402 179.972 177.584 -0.023 0.000 1.181 259 A CA 1.759 53.922 52.037 0.210 0.000 0.627 259 A CB -1.320 17.892 19.000 0.354 0.000 0.818 259 A HN 0.298 nan 8.150 nan 0.000 0.445 260 A N -0.672 122.110 122.820 -0.063 0.000 2.076 260 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 260 A C 2.143 179.644 177.584 -0.138 0.000 1.160 260 A CA 1.585 53.554 52.037 -0.113 0.000 0.653 260 A CB -0.327 18.539 19.000 -0.223 0.000 0.801 260 A HN 0.577 nan 8.150 nan 0.000 0.455 261 R N -1.144 119.283 120.500 -0.121 0.000 2.308 261 R HA 0.353 4.688 4.340 -0.009 0.000 0.202 261 R C 0.617 176.855 176.300 -0.104 0.000 0.898 261 R CA 0.407 56.457 56.100 -0.084 0.000 1.046 261 R CB 0.234 30.527 30.300 -0.011 0.000 1.026 261 R HN 0.380 nan 8.270 nan 0.000 0.512 262 A N 1.165 123.864 122.820 -0.202 0.000 2.354 262 A HA 0.255 4.570 4.320 -0.009 0.000 0.269 262 A C 0.413 177.769 177.584 -0.378 0.000 1.109 262 A CA -0.147 51.734 52.037 -0.259 0.000 0.800 262 A CB 0.532 19.372 19.000 -0.268 0.000 1.045 262 A HN 0.000 nan 8.150 nan 0.000 0.489 263 K N 1.491 121.795 120.400 -0.161 0.000 2.450 263 K HA 0.173 4.488 4.320 -0.009 0.000 0.206 263 K C 0.647 177.269 176.600 0.037 0.000 1.148 263 K CA 0.211 56.446 56.287 -0.085 0.000 1.014 263 K CB -0.034 32.443 32.500 -0.038 0.000 0.966 263 K HN 0.867 nan 8.250 nan 0.000 0.566 264 I N 0.646 121.286 120.570 0.116 0.000 2.720 264 I HA 0.290 4.454 4.170 -0.009 0.000 0.287 264 I C -2.418 173.890 176.117 0.317 0.000 1.090 264 I CA -2.228 59.187 61.300 0.190 0.000 1.384 264 I CB 0.245 38.349 38.000 0.173 0.000 1.420 264 I HN -0.257 nan 8.210 nan 0.000 0.575 265 P HA 0.215 nan 4.420 nan 0.000 0.268 265 P C -1.073 176.430 177.300 0.339 0.000 1.205 265 P CA -0.024 63.265 63.100 0.315 0.000 0.771 265 P CB 0.831 32.668 31.700 0.229 0.000 0.858 266 A N 3.067 126.061 122.820 0.289 0.000 2.422 266 A HA 0.644 4.958 4.320 -0.009 0.000 0.302 266 A C -1.670 175.843 177.584 -0.118 0.000 1.041 266 A CA -0.601 51.447 52.037 0.019 0.000 0.708 266 A CB 1.055 19.875 19.000 -0.300 0.000 1.257 266 A HN 0.486 nan 8.150 nan 0.000 0.414 267 L N 2.470 123.414 121.223 -0.464 0.000 2.298 267 L HA 0.783 5.117 4.340 -0.009 0.000 0.284 267 L C -1.559 175.168 176.870 -0.238 0.000 1.013 267 L CA -0.365 54.154 54.840 -0.536 0.000 0.824 267 L CB 0.250 41.641 42.059 -1.113 0.000 1.221 267 L HN 0.560 nan 8.230 nan 0.000 0.418 268 F N 2.321 122.104 119.950 -0.277 0.000 2.403 268 F HA 0.760 5.281 4.527 -0.009 0.000 0.326 268 F C 0.681 176.349 175.800 -0.219 0.000 1.081 268 F CA -0.214 57.647 58.000 -0.232 0.000 1.041 268 F CB 2.026 40.874 39.000 -0.252 0.000 1.234 268 F HN 0.569 nan 8.300 nan 0.000 0.503 269 S N 0.535 116.256 115.700 0.035 0.000 2.569 269 S HA 0.855 5.319 4.470 -0.009 0.000 0.280 269 S C -1.486 173.142 174.600 0.045 0.000 1.111 269 S CA -0.806 57.428 58.200 0.056 0.000 0.887 269 S CB 1.772 65.061 63.200 0.148 0.000 1.095 269 S HN 0.736 nan 8.310 nan 0.000 0.476 270 V N 0.808 120.772 119.914 0.083 0.000 2.891 270 V HA 0.790 4.905 4.120 -0.009 0.000 0.304 270 V C -0.117 176.085 176.094 0.179 0.000 1.171 270 V CA 0.087 62.435 62.300 0.080 0.000 0.943 270 V CB 1.806 33.600 31.823 -0.048 0.000 1.037 270 V HN 1.448 nan 8.190 nan 0.000 0.427 271 G N 5.066 113.964 108.800 0.163 0.000 2.335 271 G HA2 0.513 4.467 3.960 -0.009 0.000 0.314 271 G HA3 0.513 4.467 3.960 -0.009 0.000 0.314 271 G C 0.393 175.396 174.900 0.171 0.000 1.129 271 G CA -0.533 44.665 45.100 0.162 0.000 0.912 271 G HN 0.855 nan 8.290 nan 0.000 0.443 272 L N 1.982 123.292 121.223 0.146 0.000 2.465 272 L HA 0.094 4.428 4.340 -0.009 0.000 0.224 272 L C 2.107 179.120 176.870 0.239 0.000 1.145 272 L CA 0.736 55.672 54.840 0.160 0.000 0.834 272 L CB -0.058 42.032 42.059 0.052 0.000 0.944 272 L HN 0.544 nan 8.230 nan 0.000 0.451 273 M N -1.144 118.587 119.600 0.218 0.000 2.475 273 M HA 0.109 4.583 4.480 -0.009 0.000 0.283 273 M C -0.143 176.234 176.300 0.129 0.000 1.165 273 M CA -0.111 55.370 55.300 0.300 0.000 0.976 273 M CB 0.264 33.002 32.600 0.229 0.000 1.428 273 M HN -0.062 nan 8.290 nan 0.000 0.495 274 D N 2.191 122.635 120.400 0.072 0.000 2.346 274 D HA 0.008 4.642 4.640 -0.009 0.000 0.260 274 D C 0.412 176.431 176.300 -0.470 0.000 1.252 274 D CA 0.332 54.294 54.000 -0.064 0.000 0.895 274 D CB 0.614 41.477 40.800 0.105 0.000 1.097 274 D HN 0.309 nan 8.370 nan 0.000 0.489 275 N N 4.707 123.024 118.700 -0.638 0.000 2.230 275 N HA -0.036 4.699 4.740 -0.009 0.000 0.202 275 N C 0.855 176.135 175.510 -0.383 0.000 1.119 275 N CA -0.093 52.408 53.050 -0.916 0.000 0.851 275 N CB 0.272 38.194 38.487 -0.941 0.000 0.990 275 N HN 0.330 nan 8.380 nan 0.000 0.497 276 I N 0.213 120.612 120.570 -0.284 0.000 2.729 276 I HA 0.111 4.275 4.170 -0.009 0.000 0.256 276 I C 0.089 176.186 176.117 -0.033 0.000 1.115 276 I CA 0.369 61.506 61.300 -0.272 0.000 1.446 276 I CB -0.502 37.085 38.000 -0.688 0.000 1.176 276 I HN 0.057 nan 8.210 nan 0.000 0.446 277 C N 3.949 123.265 119.300 0.028 0.000 2.317 277 C HA 0.421 4.875 4.460 -0.009 0.000 0.306 277 C C -2.277 172.844 174.990 0.219 0.000 1.087 277 C CA -1.375 57.817 59.018 0.290 0.000 1.529 277 C CB 0.031 27.991 27.740 0.366 0.000 1.880 277 C HN 0.131 nan 8.230 nan 0.000 0.417 278 P HA 0.138 nan 4.420 nan 0.000 0.269 278 P C -1.785 175.671 177.300 0.261 0.000 1.209 278 P CA -0.873 62.352 63.100 0.209 0.000 0.776 278 P CB 0.334 32.164 31.700 0.215 0.000 0.876 279 P HA -0.198 nan 4.420 nan 0.000 0.217 279 P C 1.341 178.873 177.300 0.386 0.000 1.148 279 P CA 1.720 65.028 63.100 0.346 0.000 0.828 279 P CB -0.444 31.451 31.700 0.325 0.000 0.783 280 S N -0.854 114.992 115.700 0.243 0.000 2.402 280 S HA -0.137 4.327 4.470 -0.009 0.000 0.229 280 S C 1.968 176.843 174.600 0.458 0.000 1.021 280 S CA 1.839 60.177 58.200 0.230 0.000 0.974 280 S CB -2.007 61.150 63.200 -0.071 0.000 0.800 280 S HN 0.348 nan 8.310 nan 0.000 0.484 281 T N 0.136 114.895 114.554 0.341 0.000 2.896 281 T HA 0.079 4.423 4.350 -0.009 0.000 0.263 281 T C 1.800 176.701 174.700 0.334 0.000 1.050 281 T CA 0.951 63.259 62.100 0.346 0.000 1.140 281 T CB -0.901 68.077 68.868 0.184 0.000 0.877 281 T HN 0.221 nan 8.240 nan 0.000 0.457 282 V N 0.479 120.580 119.914 0.311 0.000 2.307 282 V HA -0.010 4.104 4.120 -0.009 0.000 0.245 282 V C 2.395 178.621 176.094 0.219 0.000 1.045 282 V CA 1.588 64.042 62.300 0.256 0.000 1.024 282 V CB -0.960 30.975 31.823 0.187 0.000 0.651 282 V HN 0.364 nan 8.190 nan 0.000 0.449 283 F N 0.704 120.791 119.950 0.229 0.000 2.186 283 F HA -0.094 4.428 4.527 -0.010 0.000 0.299 283 F C 2.413 178.349 175.800 0.227 0.000 1.090 283 F CA 1.282 59.415 58.000 0.221 0.000 1.307 283 F CB -0.727 38.395 39.000 0.204 0.000 1.019 283 F HN 0.072 nan 8.300 nan 0.000 0.489 284 A N 0.050 123.136 122.820 0.443 0.000 1.883 284 A HA -0.191 4.124 4.320 -0.009 0.000 0.217 284 A C 2.423 180.143 177.584 0.227 0.000 1.186 284 A CA 2.091 54.267 52.037 0.231 0.000 0.624 284 A CB -1.382 17.720 19.000 0.169 0.000 0.822 284 A HN 0.329 nan 8.150 nan 0.000 0.444 285 A N -1.703 121.261 122.820 0.240 0.000 1.873 285 A HA -0.090 4.224 4.320 -0.009 0.000 0.215 285 A C 2.175 179.850 177.584 0.151 0.000 1.186 285 A CA 1.696 53.884 52.037 0.253 0.000 0.616 285 A CB -0.875 18.320 19.000 0.324 0.000 0.823 285 A HN 0.761 nan 8.150 nan 0.000 0.442 286 Y N 1.586 121.769 120.300 -0.196 0.000 2.165 286 Y HA -0.234 4.310 4.550 -0.010 0.000 0.286 286 Y C 2.099 177.822 175.900 -0.294 0.000 1.155 286 Y CA 2.190 59.880 58.100 -0.683 0.000 1.164 286 Y CB -0.261 37.681 38.460 -0.864 0.000 0.978 286 Y HN 0.332 nan 8.280 nan 0.000 0.513 287 N N -0.904 117.694 118.700 -0.170 0.000 2.244 287 N HA -0.180 4.554 4.740 -0.009 0.000 0.183 287 N C 1.415 176.715 175.510 -0.351 0.000 1.016 287 N CA 1.439 54.331 53.050 -0.263 0.000 0.866 287 N CB -0.690 37.714 38.487 -0.138 0.000 0.980 287 N HN 0.443 nan 8.380 nan 0.000 0.430 288 Y N -0.251 119.969 120.300 -0.133 0.000 2.519 288 Y HA 0.036 4.580 4.550 -0.010 0.000 0.287 288 Y C 0.304 176.141 175.900 -0.104 0.000 1.128 288 Y CA -0.393 57.636 58.100 -0.120 0.000 1.282 288 Y CB -0.564 37.828 38.460 -0.112 0.000 1.027 288 Y HN 0.016 nan 8.280 nan 0.000 0.551 289 Y N 0.776 121.011 120.300 -0.109 0.000 2.729 289 Y HA 0.118 4.662 4.550 -0.010 0.000 0.331 289 Y C 1.217 177.063 175.900 -0.089 0.000 1.208 289 Y CA -0.271 57.781 58.100 -0.081 0.000 1.521 289 Y CB 0.758 39.124 38.460 -0.157 0.000 1.233 289 Y HN 0.087 nan 8.280 nan 0.000 0.539 290 A N 4.608 127.133 122.820 -0.491 0.000 2.238 290 A HA 0.313 4.627 4.320 -0.009 0.000 0.210 290 A C 1.173 178.616 177.584 -0.234 0.000 1.179 290 A CA 0.560 52.429 52.037 -0.279 0.000 0.827 290 A CB -0.578 18.291 19.000 -0.218 0.000 0.856 290 A HN 0.848 nan 8.150 nan 0.000 0.488 291 G N -0.146 108.455 108.800 -0.332 0.000 2.511 291 G HA2 0.513 4.468 3.960 -0.009 0.000 0.316 291 G HA3 0.513 4.468 3.960 -0.009 0.000 0.316 291 G C -2.983 172.051 174.900 0.223 0.000 1.210 291 G CA -1.744 43.369 45.100 0.023 0.000 0.969 291 G HN 0.041 nan 8.290 nan 0.000 0.492 292 P HA 0.184 nan 4.420 nan 0.000 0.264 292 P C -0.593 176.872 177.300 0.275 0.000 1.193 292 P CA 0.342 63.560 63.100 0.197 0.000 0.763 292 P CB 0.503 32.303 31.700 0.166 0.000 0.810 293 K N 1.186 121.715 120.400 0.214 0.000 2.546 293 K HA 0.642 4.956 4.320 -0.009 0.000 0.264 293 K C -1.164 175.580 176.600 0.239 0.000 0.937 293 K CA -0.939 55.476 56.287 0.213 0.000 0.833 293 K CB 2.395 34.941 32.500 0.075 0.000 1.378 293 K HN 0.290 nan 8.250 nan 0.000 0.432 294 E N 1.547 121.897 120.200 0.251 0.000 2.393 294 E HA 0.531 4.875 4.350 -0.009 0.000 0.273 294 E C -1.491 175.133 176.600 0.039 0.000 0.918 294 E CA -1.058 55.445 56.400 0.172 0.000 0.773 294 E CB 2.997 32.760 29.700 0.104 0.000 1.275 294 E HN 0.541 nan 8.360 nan 0.000 0.451 295 I N 1.029 121.481 120.570 -0.197 0.000 2.533 295 I HA 0.368 4.533 4.170 -0.009 0.000 0.290 295 I C -1.289 174.665 176.117 -0.272 0.000 1.056 295 I CA -0.772 60.261 61.300 -0.444 0.000 1.057 295 I CB 1.036 38.310 38.000 -1.210 0.000 1.240 295 I HN 0.304 nan 8.210 nan 0.000 0.423 296 R N 7.769 128.144 120.500 -0.208 0.000 2.265 296 R HA 0.542 4.876 4.340 -0.009 0.000 0.319 296 R C -1.100 174.980 176.300 -0.366 0.000 1.006 296 R CA -0.571 55.375 56.100 -0.256 0.000 0.880 296 R CB 1.192 31.416 30.300 -0.127 0.000 1.077 296 R HN 0.572 nan 8.270 nan 0.000 0.454 297 I N 3.893 124.180 120.570 -0.473 0.000 2.339 297 I HA 0.234 4.398 4.170 -0.009 0.000 0.290 297 I C -0.621 175.183 176.117 -0.521 0.000 0.994 297 I CA -0.678 60.433 61.300 -0.314 0.000 1.191 297 I CB 0.884 38.816 38.000 -0.113 0.000 1.343 297 I HN 0.387 nan 8.210 nan 0.000 0.458 298 Y N 7.531 127.809 120.300 -0.037 0.000 2.721 298 Y HA 0.319 4.864 4.550 -0.010 0.000 0.328 298 Y C -1.839 174.008 175.900 -0.089 0.000 1.003 298 Y CA -2.182 55.885 58.100 -0.055 0.000 1.275 298 Y CB 0.609 39.041 38.460 -0.047 0.000 1.097 298 Y HN 0.470 nan 8.280 nan 0.000 0.514 299 P HA -0.115 nan 4.420 nan 0.000 0.223 299 P C 0.277 177.265 177.300 -0.521 0.000 1.151 299 P CA 1.516 64.383 63.100 -0.388 0.000 0.787 299 P CB 0.163 31.457 31.700 -0.677 0.000 0.788 300 Y N -1.814 118.536 120.300 0.083 0.000 2.467 300 Y HA 0.246 4.791 4.550 -0.009 0.000 0.250 300 Y C 0.451 176.391 175.900 0.067 0.000 1.155 300 Y CA -0.647 57.493 58.100 0.067 0.000 1.249 300 Y CB -0.801 37.680 38.460 0.035 0.000 1.146 300 Y HN -0.110 nan 8.280 nan 0.000 0.524 301 N N 0.739 119.531 118.700 0.153 0.000 2.509 301 N HA 0.156 4.891 4.740 -0.009 0.000 0.287 301 N C -0.027 175.538 175.510 0.091 0.000 1.121 301 N CA -0.459 52.650 53.050 0.099 0.000 0.977 301 N CB 0.715 39.226 38.487 0.040 0.000 1.167 301 N HN 0.089 nan 8.380 nan 0.000 0.476 302 N N 0.394 119.134 118.700 0.066 0.000 2.477 302 N HA -0.029 4.706 4.740 -0.009 0.000 0.284 302 N C 0.874 176.422 175.510 0.063 0.000 1.353 302 N CA -0.085 53.001 53.050 0.060 0.000 0.907 302 N CB -0.437 38.076 38.487 0.044 0.000 1.096 302 N HN 0.573 nan 8.380 nan 0.000 0.479 303 H N 1.235 120.270 119.070 -0.058 0.000 2.491 303 H HA -0.053 4.498 4.556 -0.009 0.000 0.290 303 H C 1.685 176.965 175.328 -0.081 0.000 1.050 303 H CA 1.267 57.274 56.048 -0.069 0.000 1.309 303 H CB -0.021 29.685 29.762 -0.093 0.000 1.392 303 H HN 0.509 nan 8.280 nan 0.000 0.554 304 E N 0.458 120.582 120.200 -0.126 0.000 2.267 304 E HA -0.083 4.262 4.350 -0.009 0.000 0.197 304 E C 1.522 177.983 176.600 -0.231 0.000 0.998 304 E CA 0.888 57.174 56.400 -0.189 0.000 0.830 304 E CB -0.733 28.893 29.700 -0.123 0.000 0.751 304 E HN 0.525 nan 8.360 nan 0.000 0.491 305 G N 0.649 109.332 108.800 -0.194 0.000 2.611 305 G HA2 -0.380 3.575 3.960 -0.009 0.000 0.301 305 G HA3 -0.380 3.575 3.960 -0.009 0.000 0.301 305 G C 0.983 175.580 174.900 -0.505 0.000 1.233 305 G CA 1.003 45.962 45.100 -0.235 0.000 0.993 305 G HN 0.667 nan 8.290 nan 0.000 0.553 306 G N 0.533 108.796 108.800 -0.894 0.000 2.985 306 G HA2 0.500 4.455 3.960 -0.009 0.000 0.209 306 G HA3 0.500 4.455 3.960 -0.009 0.000 0.209 306 G C 1.850 176.450 174.900 -0.499 0.000 1.165 306 G CA 1.525 45.793 45.100 -1.386 0.000 0.776 306 G HN 2.502 nan 8.290 nan 0.000 0.541 307 G N 0.615 109.222 108.800 -0.322 0.000 2.634 307 G HA2 -0.371 3.583 3.960 -0.009 0.000 0.309 307 G HA3 -0.371 3.583 3.960 -0.009 0.000 0.309 307 G C 1.461 176.278 174.900 -0.139 0.000 1.265 307 G CA 0.762 45.753 45.100 -0.181 0.000 0.998 307 G HN 0.495 nan 8.290 nan 0.000 0.551 308 S N 0.163 115.823 115.700 -0.068 0.000 2.453 308 S HA 0.103 4.567 4.470 -0.009 0.000 0.231 308 S C 2.050 176.608 174.600 -0.069 0.000 1.005 308 S CA 1.863 59.999 58.200 -0.106 0.000 0.949 308 S CB -0.275 62.864 63.200 -0.101 0.000 0.774 308 S HN 0.422 nan 8.310 nan 0.000 0.510 309 F N 1.859 121.749 119.950 -0.099 0.000 2.134 309 F HA -0.124 4.397 4.527 -0.009 0.000 0.299 309 F C 2.678 178.479 175.800 0.003 0.000 1.097 309 F CA 1.266 59.255 58.000 -0.019 0.000 1.264 309 F CB -0.573 38.448 39.000 0.036 0.000 1.001 309 F HN 0.154 nan 8.300 nan 0.000 0.479 310 Q N 0.625 120.489 119.800 0.106 0.000 2.119 310 Q HA -0.086 4.249 4.340 -0.009 0.000 0.201 310 Q C 2.155 178.164 176.000 0.014 0.000 0.972 310 Q CA 1.652 57.500 55.803 0.076 0.000 0.847 310 Q CB -0.547 28.160 28.738 -0.052 0.000 0.903 310 Q HN 0.308 nan 8.270 nan 0.000 0.433 311 A N -0.499 122.254 122.820 -0.113 0.000 1.908 311 A HA -0.172 4.143 4.320 -0.009 0.000 0.218 311 A C 2.263 179.846 177.584 -0.003 0.000 1.181 311 A CA 1.808 53.698 52.037 -0.245 0.000 0.627 311 A CB -0.948 17.657 19.000 -0.657 0.000 0.818 311 A HN 0.278 nan 8.150 nan 0.000 0.445 312 V N 0.299 120.234 119.914 0.035 0.000 2.343 312 V HA -0.216 3.898 4.120 -0.009 0.000 0.247 312 V C 2.535 178.710 176.094 0.136 0.000 1.051 312 V CA 2.102 64.455 62.300 0.088 0.000 1.036 312 V CB -0.737 31.099 31.823 0.023 0.000 0.654 312 V HN 0.522 nan 8.190 nan 0.000 0.451 313 E N -0.016 120.272 120.200 0.147 0.000 2.110 313 E HA -0.246 4.098 4.350 -0.009 0.000 0.193 313 E C 2.242 178.968 176.600 0.210 0.000 0.988 313 E CA 1.298 57.801 56.400 0.172 0.000 0.804 313 E CB -0.256 29.544 29.700 0.166 0.000 0.745 313 E HN 0.703 nan 8.360 nan 0.000 0.458 314 Q N 0.122 120.051 119.800 0.214 0.000 2.049 314 Q HA -0.071 4.264 4.340 -0.009 0.000 0.198 314 Q C 2.416 178.690 176.000 0.457 0.000 0.971 314 Q CA 1.179 57.174 55.803 0.321 0.000 0.833 314 Q CB -0.001 28.961 28.738 0.373 0.000 0.896 314 Q HN 0.090 nan 8.270 nan 0.000 0.434 315 V N 1.607 121.762 119.914 0.402 0.000 2.287 315 V HA -0.298 3.816 4.120 -0.009 0.000 0.248 315 V C 2.036 178.313 176.094 0.304 0.000 1.053 315 V CA 1.916 64.447 62.300 0.385 0.000 1.027 315 V CB -0.489 31.475 31.823 0.235 0.000 0.646 315 V HN 0.316 nan 8.190 nan 0.000 0.447 316 K N -0.644 119.902 120.400 0.243 0.000 2.057 316 K HA -0.180 4.134 4.320 -0.009 0.000 0.207 316 K C 2.126 178.843 176.600 0.194 0.000 1.049 316 K CA 1.808 58.210 56.287 0.191 0.000 0.931 316 K CB -0.410 32.187 32.500 0.163 0.000 0.714 316 K HN 0.454 nan 8.250 nan 0.000 0.440 317 F N 2.052 122.056 119.950 0.090 0.000 2.095 317 F HA -0.188 4.334 4.527 -0.009 0.000 0.298 317 F C 1.791 177.578 175.800 -0.021 0.000 1.104 317 F CA 1.398 59.423 58.000 0.041 0.000 1.232 317 F CB -0.167 38.861 39.000 0.046 0.000 0.987 317 F HN -0.110 nan 8.300 nan 0.000 0.475 318 L N 0.054 121.296 121.223 0.031 0.000 2.109 318 L HA -0.171 4.164 4.340 -0.009 0.000 0.207 318 L C 2.608 179.386 176.870 -0.153 0.000 1.086 318 L CA 1.325 56.041 54.840 -0.208 0.000 0.760 318 L CB -0.713 41.418 42.059 0.121 0.000 0.910 318 L HN 0.135 nan 8.230 nan 0.000 0.437 319 K N 0.870 121.316 120.400 0.078 0.000 2.009 319 K HA -0.265 4.050 4.320 -0.009 0.000 0.210 319 K C 2.228 178.832 176.600 0.007 0.000 1.049 319 K CA 1.700 58.051 56.287 0.107 0.000 0.929 319 K CB 0.002 32.584 32.500 0.136 0.000 0.714 319 K HN 0.090 nan 8.250 nan 0.000 0.440 320 K N 0.581 120.946 120.400 -0.058 0.000 2.057 320 K HA -0.177 4.138 4.320 -0.009 0.000 0.207 320 K C 2.256 178.753 176.600 -0.171 0.000 1.049 320 K CA 1.209 57.443 56.287 -0.088 0.000 0.931 320 K CB -0.176 32.275 32.500 -0.082 0.000 0.714 320 K HN 0.086 nan 8.250 nan 0.000 0.440 321 L N 0.477 121.468 121.223 -0.387 0.000 2.012 321 L HA -0.141 4.193 4.340 -0.009 0.000 0.210 321 L C 1.749 178.502 176.870 -0.195 0.000 1.073 321 L CA 1.806 56.372 54.840 -0.456 0.000 0.748 321 L CB -0.496 41.026 42.059 -0.894 0.000 0.891 321 L HN 0.134 nan 8.230 nan 0.000 0.431 322 F N -0.177 119.733 119.950 -0.066 0.000 2.780 322 F HA 0.084 4.606 4.527 -0.009 0.000 0.299 322 F C 2.211 177.998 175.800 -0.022 0.000 1.146 322 F CA 0.183 58.166 58.000 -0.028 0.000 1.428 322 F CB -0.787 38.211 39.000 -0.003 0.000 1.115 322 F HN 0.248 nan 8.300 nan 0.000 0.583 323 E N 0.625 120.899 120.200 0.123 0.000 2.482 323 E HA 0.128 4.472 4.350 -0.009 0.000 0.196 323 E C 1.034 177.664 176.600 0.051 0.000 1.047 323 E CA 0.745 57.187 56.400 0.070 0.000 0.869 323 E CB -0.063 29.662 29.700 0.041 0.000 0.836 323 E HN 0.307 nan 8.360 nan 0.000 0.520 324 K N 0.000 120.432 120.400 0.053 0.000 2.780 324 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 324 K CA 0.000 56.310 56.287 0.039 0.000 0.838 324 K CB 0.000 32.523 32.500 0.038 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543