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 3ngb_1_A DATA FIRST_RESID 44 DATA SEQUENCE VWKDADTTLF cASDAKAHET EVHNVWATHA cVPTDPNPQE IHLENVTENF DATA SEQUENCE NMWKNNMVEQ MQEDVISLWD QSLQPcVKLT GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGSVIKQ AcPKISFDPI PIHYcTPAGY VILKcNDKNF NGTGPcKNVS DATA SEQUENCE SVQcTHGIKP VVSTQLLLNG SLAEEEIIIR SENLTNNAKT IIVHLNKSVE DATA SEQUENCE INcTRPSNXX XXXXXXXXXX XXXXXXXXSG GDIRKAYcEI NGTKWNKVLK DATA SEQUENCE QVTEKLKEHF NNXKTIIFQP PSGGDLEITM HHFNcRGEFF YcNTTQLFNN DATA SEQUENCE TcIGXXXXXX NETMKGcNGT ITLPcKIKQI INMWQGTGQA MYAPPIDGKI DATA SEQUENCE NcVSNITGIL LTRDGGANNT SNETFRPGGG NIKDNWRSEL YKYKVVQIE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 44 V C 0.000 175.986 176.094 -0.180 0.000 1.182 44 V CA 0.000 62.042 62.300 -0.430 0.000 1.235 44 V CB 0.000 31.684 31.823 -0.231 0.000 1.184 45 W N 4.221 125.498 121.300 -0.038 0.000 2.959 45 W HA 0.852 5.512 4.660 -0.000 0.000 0.358 45 W C -1.491 175.005 176.519 -0.039 0.000 1.228 45 W CA -0.776 56.542 57.345 -0.045 0.000 1.183 45 W CB 0.809 30.242 29.460 -0.045 0.000 1.467 45 W HN 0.779 nan 8.180 nan 0.000 0.578 46 K N 0.283 120.878 120.400 0.325 0.000 2.502 46 K HA 0.452 4.771 4.320 -0.000 0.000 0.257 46 K C -1.231 175.465 176.600 0.160 0.000 0.938 46 K CA -0.856 55.554 56.287 0.205 0.000 0.819 46 K CB 2.249 34.809 32.500 0.100 0.000 1.333 46 K HN 0.281 nan 8.250 nan 0.000 0.434 47 D N 1.112 121.582 120.400 0.118 0.000 2.533 47 D HA 0.309 4.949 4.640 -0.000 0.000 0.236 47 D C -0.455 175.892 176.300 0.078 0.000 1.137 47 D CA 0.801 54.840 54.000 0.065 0.000 0.867 47 D CB 0.992 41.816 40.800 0.040 0.000 1.170 47 D HN 0.771 nan 8.370 nan 0.000 0.474 48 A N 2.305 125.178 122.820 0.088 0.000 2.599 48 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 48 A C -1.587 176.053 177.584 0.095 0.000 1.101 48 A CA -0.912 51.200 52.037 0.124 0.000 0.674 48 A CB 1.568 20.698 19.000 0.216 0.000 1.277 48 A HN 0.359 nan 8.150 nan 0.000 0.419 49 D N 0.351 120.794 120.400 0.072 0.000 2.481 49 D HA 0.757 5.397 4.640 -0.000 0.000 0.244 49 D C -0.718 175.530 176.300 -0.088 0.000 1.057 49 D CA 0.137 54.131 54.000 -0.010 0.000 0.848 49 D CB 2.044 42.842 40.800 -0.002 0.000 1.388 49 D HN 0.549 nan 8.370 nan 0.000 0.475 50 T N -0.589 113.832 114.554 -0.222 0.000 2.821 50 T HA 0.304 4.654 4.350 -0.000 0.000 0.306 50 T C -1.076 173.485 174.700 -0.231 0.000 1.313 50 T CA -0.500 61.391 62.100 -0.349 0.000 1.012 50 T CB 1.192 69.461 68.868 -0.999 0.000 1.298 50 T HN 0.140 nan 8.240 nan 0.000 0.502 51 T N 4.052 118.511 114.554 -0.159 0.000 2.775 51 T HA 0.349 4.699 4.350 -0.000 0.000 0.281 51 T C 0.557 175.238 174.700 -0.032 0.000 0.908 51 T CA -0.128 61.935 62.100 -0.062 0.000 1.123 51 T CB -0.784 68.078 68.868 -0.010 0.000 0.879 51 T HN 0.345 nan 8.240 nan 0.000 0.547 52 L N 3.515 124.719 121.223 -0.032 0.000 2.472 52 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 52 L C 0.323 177.264 176.870 0.118 0.000 1.209 52 L CA -0.744 54.090 54.840 -0.010 0.000 0.817 52 L CB 0.155 42.186 42.059 -0.048 0.000 1.106 52 L HN 0.602 nan 8.230 nan 0.000 0.479 53 F N -0.237 119.728 119.950 0.026 0.000 2.546 53 F HA 0.672 5.199 4.527 -0.000 0.000 0.320 53 F C 0.108 175.884 175.800 -0.039 0.000 1.076 53 F CA -1.513 56.485 58.000 -0.004 0.000 0.928 53 F CB 0.574 39.551 39.000 -0.038 0.000 1.189 53 F HN 0.559 nan 8.300 nan 0.000 0.465 54 c N 1.911 120.510 118.600 -0.001 0.000 2.347 54 c HA 0.995 5.564 4.570 -0.000 0.000 0.366 54 c C 0.009 174.044 174.090 -0.091 0.000 1.241 54 c CA -0.049 56.130 56.329 -0.250 0.000 2.360 54 c CB 0.427 42.733 42.510 -0.340 0.000 2.290 54 c HN 1.441 nan 8.230 nan 0.000 0.587 55 A N 1.314 124.048 122.820 -0.143 0.000 2.540 55 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 55 A C -0.401 177.173 177.584 -0.017 0.000 1.056 55 A CA 0.346 52.349 52.037 -0.056 0.000 0.700 55 A CB 1.083 20.053 19.000 -0.049 0.000 1.280 55 A HN 2.344 nan 8.150 nan 0.000 0.398 56 S N 0.206 115.894 115.700 -0.019 0.000 2.688 56 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 56 S C -1.164 173.434 174.600 -0.004 0.000 1.175 56 S CA -0.511 57.710 58.200 0.035 0.000 0.818 56 S CB 1.489 64.704 63.200 0.024 0.000 1.157 56 S HN 0.379 nan 8.310 nan 0.000 0.482 57 D N 1.037 121.445 120.400 0.014 0.000 2.463 57 D HA 0.421 5.061 4.640 -0.000 0.000 0.224 57 D C 0.621 176.911 176.300 -0.016 0.000 1.174 57 D CA 0.008 54.005 54.000 -0.004 0.000 0.829 57 D CB 0.371 41.177 40.800 0.010 0.000 0.993 57 D HN 0.816 nan 8.370 nan 0.000 0.497 58 A N 1.148 123.955 122.820 -0.022 0.000 2.584 58 A HA -0.034 4.285 4.320 -0.000 0.000 0.239 58 A C 0.577 178.120 177.584 -0.069 0.000 1.043 58 A CA 0.404 52.418 52.037 -0.038 0.000 0.756 58 A CB 0.141 19.122 19.000 -0.032 0.000 0.963 58 A HN 0.034 nan 8.150 nan 0.000 0.511 59 K N 2.216 122.543 120.400 -0.122 0.000 2.205 59 K HA 0.442 4.762 4.320 -0.000 0.000 0.279 59 K C 1.017 177.475 176.600 -0.237 0.000 1.027 59 K CA 0.202 56.359 56.287 -0.216 0.000 0.932 59 K CB 1.436 33.678 32.500 -0.429 0.000 1.032 59 K HN 0.695 nan 8.250 nan 0.000 0.466 60 A N 2.174 124.908 122.820 -0.144 0.000 2.067 60 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 60 A C 1.710 179.269 177.584 -0.042 0.000 1.156 60 A CA 1.112 53.111 52.037 -0.063 0.000 0.683 60 A CB -0.697 18.302 19.000 -0.001 0.000 0.808 60 A HN 0.950 nan 8.150 nan 0.000 0.455 61 H N -1.248 117.828 119.070 0.010 0.000 2.482 61 H HA 0.283 4.838 4.556 -0.000 0.000 0.286 61 H C 0.846 176.184 175.328 0.015 0.000 1.017 61 H CA 0.576 56.630 56.048 0.011 0.000 1.322 61 H CB -0.352 29.415 29.762 0.007 0.000 1.426 61 H HN 0.350 nan 8.280 nan 0.000 0.546 62 E N 0.956 120.908 120.200 -0.413 0.000 2.413 62 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 62 E C 0.937 177.511 176.600 -0.044 0.000 1.015 62 E CA 0.503 56.796 56.400 -0.179 0.000 0.916 62 E CB 0.946 30.499 29.700 -0.246 0.000 0.947 62 E HN 0.334 nan 8.360 nan 0.000 0.440 63 T N 3.051 117.611 114.554 0.010 0.000 3.069 63 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 63 T C 0.009 174.723 174.700 0.023 0.000 1.053 63 T CA -0.242 61.873 62.100 0.024 0.000 0.964 63 T CB -0.061 68.830 68.868 0.038 0.000 1.005 63 T HN 0.417 nan 8.240 nan 0.000 0.532 64 E N 1.460 121.667 120.200 0.013 0.000 2.376 64 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 64 E C 1.353 177.962 176.600 0.015 0.000 1.009 64 E CA -0.086 56.324 56.400 0.017 0.000 0.902 64 E CB 1.251 30.955 29.700 0.007 0.000 0.972 64 E HN 0.046 nan 8.360 nan 0.000 0.439 65 V N 5.364 125.275 119.914 -0.005 0.000 2.233 65 V HA -0.354 3.765 4.120 -0.000 0.000 0.252 65 V C 1.792 177.837 176.094 -0.082 0.000 1.063 65 V CA 2.630 64.890 62.300 -0.066 0.000 1.032 65 V CB -0.826 30.891 31.823 -0.177 0.000 0.645 65 V HN 0.731 nan 8.190 nan 0.000 0.446 66 H N -0.119 118.882 119.070 -0.115 0.000 2.321 66 H HA -0.078 4.477 4.556 -0.000 0.000 0.300 66 H C 2.273 177.634 175.328 0.054 0.000 1.087 66 H CA 1.712 57.732 56.048 -0.047 0.000 1.319 66 H CB -0.322 29.346 29.762 -0.156 0.000 1.379 66 H HN 0.421 nan 8.280 nan 0.000 0.501 67 N N 0.288 119.056 118.700 0.114 0.000 2.289 67 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 67 N C 1.708 177.242 175.510 0.039 0.000 1.016 67 N CA 1.074 54.151 53.050 0.044 0.000 0.872 67 N CB 0.121 38.592 38.487 -0.026 0.000 0.973 67 N HN 0.164 nan 8.380 nan 0.000 0.433 68 V N -0.294 119.666 119.914 0.076 0.000 2.346 68 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 68 V C 1.945 178.143 176.094 0.172 0.000 1.037 68 V CA 1.106 63.467 62.300 0.102 0.000 1.029 68 V CB -0.524 31.364 31.823 0.108 0.000 0.663 68 V HN 0.413 nan 8.190 nan 0.000 0.454 69 W N 1.383 122.680 121.300 -0.005 0.000 2.381 69 W HA -0.088 4.571 4.660 -0.000 0.000 0.301 69 W C 2.164 178.476 176.519 -0.345 0.000 1.205 69 W CA 1.549 58.825 57.345 -0.115 0.000 1.285 69 W CB -0.144 29.276 29.460 -0.068 0.000 1.133 69 W HN 0.142 nan 8.180 nan 0.000 0.521 70 A N -0.461 122.343 122.820 -0.026 0.000 2.252 70 A HA 0.046 4.365 4.320 -0.000 0.000 0.207 70 A C 1.568 178.979 177.584 -0.288 0.000 1.194 70 A CA 1.586 53.485 52.037 -0.230 0.000 0.809 70 A CB -0.768 18.280 19.000 0.080 0.000 0.814 70 A HN 0.289 nan 8.150 nan 0.000 0.482 71 T N -0.962 113.433 114.554 -0.266 0.000 3.033 71 T HA 0.036 4.386 4.350 -0.000 0.000 0.248 71 T C 1.485 176.075 174.700 -0.183 0.000 1.040 71 T CA 1.294 63.296 62.100 -0.164 0.000 1.133 71 T CB -0.214 68.620 68.868 -0.056 0.000 0.895 71 T HN 0.956 nan 8.240 nan 0.000 0.465 72 H N -0.219 118.706 119.070 -0.240 0.000 2.529 72 H HA 0.741 5.296 4.556 -0.000 0.000 0.277 72 H C 1.130 176.260 175.328 -0.330 0.000 1.004 72 H CA 0.360 56.270 56.048 -0.230 0.000 1.167 72 H CB 0.080 29.739 29.762 -0.172 0.000 1.445 72 H HN 0.257 nan 8.280 nan 0.000 0.554 73 A N -0.529 121.815 122.820 -0.792 0.000 2.141 73 A HA 0.334 4.654 4.320 -0.000 0.000 0.196 73 A C 0.384 177.654 177.584 -0.523 0.000 1.502 73 A CA 0.142 51.709 52.037 -0.783 0.000 1.075 73 A CB 0.004 18.086 19.000 -1.529 0.000 1.217 73 A HN 0.366 nan 8.150 nan 0.000 0.477 74 c N 0.098 118.415 118.600 -0.471 0.000 2.486 74 c HA 0.756 5.325 4.570 -0.000 0.000 0.348 74 c C 0.194 174.194 174.090 -0.151 0.000 1.203 74 c CA -0.526 55.650 56.329 -0.255 0.000 1.911 74 c CB 1.385 43.755 42.510 -0.234 0.000 2.340 74 c HN 0.569 nan 8.230 nan 0.000 0.511 75 V N -0.929 118.945 119.914 -0.067 0.000 2.919 75 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 75 V C -2.893 173.179 176.094 -0.038 0.000 1.077 75 V CA -2.605 59.664 62.300 -0.051 0.000 0.977 75 V CB 0.760 32.561 31.823 -0.037 0.000 1.039 75 V HN 0.723 nan 8.190 nan 0.000 0.441 76 P HA 0.116 nan 4.420 nan 0.000 0.264 76 P C 0.136 177.406 177.300 -0.050 0.000 1.183 76 P CA 0.529 63.603 63.100 -0.043 0.000 0.763 76 P CB 0.013 31.691 31.700 -0.037 0.000 0.807 77 T N 2.029 116.533 114.554 -0.084 0.000 2.932 77 T HA -0.007 4.343 4.350 -0.000 0.000 0.312 77 T C 0.268 174.905 174.700 -0.105 0.000 1.071 77 T CA 0.120 62.129 62.100 -0.151 0.000 1.128 77 T CB -0.091 68.631 68.868 -0.243 0.000 0.984 77 T HN 0.397 nan 8.240 nan 0.000 0.549 78 D N 2.828 123.162 120.400 -0.109 0.000 2.412 78 D HA 0.114 4.754 4.640 -0.000 0.000 0.257 78 D C -1.311 174.952 176.300 -0.061 0.000 1.217 78 D CA -1.882 52.081 54.000 -0.062 0.000 0.897 78 D CB 0.968 41.741 40.800 -0.045 0.000 1.132 78 D HN 0.127 nan 8.370 nan 0.000 0.493 79 P HA -0.114 nan 4.420 nan 0.000 0.217 79 P C -0.727 176.560 177.300 -0.023 0.000 1.148 79 P CA 1.129 64.212 63.100 -0.029 0.000 0.834 79 P CB 0.036 31.725 31.700 -0.019 0.000 0.783 80 N N -3.578 115.111 118.700 -0.019 0.000 2.685 80 N HA 0.253 4.993 4.740 -0.000 0.000 0.252 80 N C -3.206 172.300 175.510 -0.007 0.000 1.261 80 N CA -2.207 50.837 53.050 -0.010 0.000 0.768 80 N CB -0.205 38.280 38.487 -0.003 0.000 1.304 80 N HN -0.140 nan 8.380 nan 0.000 0.536 81 P HA 0.057 nan 4.420 nan 0.000 0.267 81 P C -0.586 176.722 177.300 0.013 0.000 1.201 81 P CA 0.156 63.255 63.100 -0.002 0.000 0.775 81 P CB 0.542 32.244 31.700 0.003 0.000 0.854 82 Q N 1.205 121.016 119.800 0.018 0.000 2.454 82 Q HA 0.226 4.566 4.340 -0.000 0.000 0.255 82 Q C -0.907 175.113 176.000 0.033 0.000 1.034 82 Q CA -0.254 55.564 55.803 0.025 0.000 0.736 82 Q CB 0.688 29.440 28.738 0.023 0.000 1.210 82 Q HN 0.338 nan 8.270 nan 0.000 0.500 83 E N 3.769 123.993 120.200 0.041 0.000 2.197 83 E HA 0.433 4.783 4.350 -0.000 0.000 0.281 83 E C -0.906 175.730 176.600 0.058 0.000 0.995 83 E CA -0.497 55.934 56.400 0.051 0.000 0.808 83 E CB 0.842 30.578 29.700 0.059 0.000 1.093 83 E HN 0.601 nan 8.360 nan 0.000 0.394 84 I N 4.739 125.345 120.570 0.061 0.000 2.420 84 I HA 0.125 4.295 4.170 -0.000 0.000 0.282 84 I C 0.053 176.226 176.117 0.093 0.000 1.019 84 I CA -0.768 60.575 61.300 0.073 0.000 1.130 84 I CB 1.147 39.179 38.000 0.054 0.000 1.262 84 I HN 0.562 nan 8.210 nan 0.000 0.454 85 H N 7.752 126.838 119.070 0.028 0.000 2.886 85 H HA 0.271 4.826 4.556 -0.000 0.000 0.329 85 H C -1.157 174.198 175.328 0.046 0.000 1.044 85 H CA 0.034 56.099 56.048 0.029 0.000 1.456 85 H CB 0.984 30.758 29.762 0.019 0.000 1.464 85 H HN 0.502 nan 8.280 nan 0.000 0.573 86 L N 6.738 127.673 121.223 -0.479 0.000 2.313 86 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 86 L C 0.518 177.141 176.870 -0.412 0.000 1.028 86 L CA -0.657 54.013 54.840 -0.282 0.000 0.871 86 L CB 1.009 43.043 42.059 -0.042 0.000 1.242 86 L HN 0.694 nan 8.230 nan 0.000 0.434 87 E N 2.144 122.172 120.200 -0.286 0.000 2.392 87 E HA 0.178 4.528 4.350 -0.000 0.000 0.256 87 E C 0.001 176.576 176.600 -0.041 0.000 1.145 87 E CA -0.587 55.751 56.400 -0.104 0.000 0.929 87 E CB 0.471 30.199 29.700 0.047 0.000 0.998 87 E HN 0.536 nan 8.360 nan 0.000 0.442 88 N N -1.874 116.821 118.700 -0.008 0.000 2.955 88 N HA -0.174 4.566 4.740 -0.000 0.000 0.230 88 N C -0.849 174.659 175.510 -0.003 0.000 0.891 88 N CA 1.130 54.178 53.050 -0.003 0.000 1.002 88 N CB -1.297 37.184 38.487 -0.009 0.000 1.063 88 N HN 0.367 nan 8.380 nan 0.000 0.601 89 V N 0.244 120.163 119.914 0.008 0.000 2.547 89 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 89 V C -0.069 176.069 176.094 0.073 0.000 1.040 89 V CA 0.414 62.746 62.300 0.054 0.000 0.913 89 V CB 2.013 33.920 31.823 0.140 0.000 0.992 89 V HN 0.273 nan 8.190 nan 0.000 0.449 90 T N 5.137 119.749 114.554 0.098 0.000 3.262 90 T HA 0.358 4.707 4.350 -0.000 0.000 0.336 90 T C -0.621 174.163 174.700 0.141 0.000 0.911 90 T CA -0.590 61.577 62.100 0.112 0.000 1.154 90 T CB 0.356 69.272 68.868 0.079 0.000 1.007 90 T HN 0.730 nan 8.240 nan 0.000 0.488 91 E N 2.501 122.817 120.200 0.193 0.000 2.322 91 E HA 0.322 4.672 4.350 -0.000 0.000 0.257 91 E C -0.204 176.489 176.600 0.156 0.000 1.155 91 E CA -0.618 55.865 56.400 0.138 0.000 0.936 91 E CB 1.029 30.739 29.700 0.016 0.000 1.130 91 E HN 0.717 nan 8.360 nan 0.000 0.465 92 N N 0.551 119.281 118.700 0.050 0.000 2.511 92 N HA 0.226 4.966 4.740 -0.000 0.000 0.249 92 N C -1.459 174.093 175.510 0.070 0.000 0.971 92 N CA -0.235 52.900 53.050 0.142 0.000 0.938 92 N CB 0.312 38.867 38.487 0.114 0.000 1.131 92 N HN 0.152 nan 8.380 nan 0.000 0.505 93 F N 1.862 121.911 119.950 0.166 0.000 2.385 93 F HA 0.357 4.883 4.527 -0.000 0.000 0.336 93 F C 0.775 176.718 175.800 0.239 0.000 1.100 93 F CA -0.758 57.360 58.000 0.198 0.000 1.116 93 F CB 1.117 40.260 39.000 0.239 0.000 1.166 93 F HN 0.436 nan 8.300 nan 0.000 0.511 94 N N 3.855 122.744 118.700 0.315 0.000 2.690 94 N HA 0.091 4.830 4.740 -0.000 0.000 0.255 94 N C 0.448 176.055 175.510 0.162 0.000 1.195 94 N CA -0.351 52.846 53.050 0.245 0.000 0.790 94 N CB 0.825 39.431 38.487 0.198 0.000 1.216 94 N HN 0.828 nan 8.380 nan 0.000 0.528 95 M N 1.277 120.904 119.600 0.046 0.000 2.346 95 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 95 M C -0.090 176.019 176.300 -0.319 0.000 1.064 95 M CA 1.579 56.764 55.300 -0.193 0.000 1.083 95 M CB 0.003 32.353 32.600 -0.416 0.000 1.399 95 M HN 0.448 nan 8.290 nan 0.000 0.435 96 W N 0.939 122.298 121.300 0.098 0.000 3.077 96 W HA 0.190 4.850 4.660 -0.000 0.000 0.266 96 W C 0.350 176.908 176.519 0.066 0.000 1.300 96 W CA -0.395 56.992 57.345 0.069 0.000 1.586 96 W CB 0.467 29.955 29.460 0.047 0.000 1.103 96 W HN -0.070 nan 8.180 nan 0.000 0.652 97 K N 1.422 121.957 120.400 0.226 0.000 2.800 97 K HA 0.189 4.509 4.320 -0.000 0.000 0.185 97 K C -0.982 175.679 176.600 0.101 0.000 1.082 97 K CA -0.180 56.199 56.287 0.153 0.000 0.978 97 K CB 0.259 32.843 32.500 0.140 0.000 1.364 97 K HN -0.158 nan 8.250 nan 0.000 0.592 98 N N 1.563 120.312 118.700 0.083 0.000 2.531 98 N HA 0.099 4.839 4.740 -0.000 0.000 0.268 98 N C 0.498 176.026 175.510 0.029 0.000 1.023 98 N CA -0.179 52.901 53.050 0.050 0.000 0.896 98 N CB 0.785 39.300 38.487 0.047 0.000 1.233 98 N HN 0.254 nan 8.380 nan 0.000 0.512 99 N N 3.644 122.352 118.700 0.013 0.000 2.348 99 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 99 N C 1.177 176.657 175.510 -0.050 0.000 1.019 99 N CA 0.959 54.006 53.050 -0.006 0.000 0.880 99 N CB 0.188 38.668 38.487 -0.012 0.000 0.965 99 N HN 0.596 nan 8.380 nan 0.000 0.437 100 M N 0.102 119.654 119.600 -0.079 0.000 2.106 100 M HA -0.168 4.311 4.480 -0.000 0.000 0.259 100 M C 2.179 178.364 176.300 -0.193 0.000 1.068 100 M CA 1.231 56.425 55.300 -0.176 0.000 1.100 100 M CB -0.294 32.205 32.600 -0.168 0.000 1.351 100 M HN -0.023 nan 8.290 nan 0.000 0.404 101 V N 0.585 120.463 119.914 -0.061 0.000 2.392 101 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 101 V C 2.387 178.510 176.094 0.049 0.000 1.059 101 V CA 1.714 64.036 62.300 0.036 0.000 1.051 101 V CB -0.784 31.110 31.823 0.118 0.000 0.658 101 V HN 0.444 nan 8.190 nan 0.000 0.455 102 E N 0.031 120.242 120.200 0.019 0.000 2.047 102 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 102 E C 2.209 178.802 176.600 -0.012 0.000 0.987 102 E CA 1.176 57.600 56.400 0.039 0.000 0.799 102 E CB -0.403 29.318 29.700 0.034 0.000 0.752 102 E HN 0.690 nan 8.360 nan 0.000 0.449 103 Q N 0.174 119.919 119.800 -0.091 0.000 2.124 103 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 103 Q C 2.216 178.118 176.000 -0.163 0.000 0.977 103 Q CA 1.309 57.048 55.803 -0.107 0.000 0.850 103 Q CB -0.228 28.424 28.738 -0.143 0.000 0.901 103 Q HN 0.218 nan 8.270 nan 0.000 0.429 104 M N 0.250 119.628 119.600 -0.370 0.000 2.213 104 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 104 M C 2.039 178.093 176.300 -0.411 0.000 1.062 104 M CA 1.292 56.297 55.300 -0.491 0.000 1.105 104 M CB 0.155 32.275 32.600 -0.799 0.000 1.385 104 M HN 0.036 nan 8.290 nan 0.000 0.417 105 Q N 0.654 120.348 119.800 -0.176 0.000 2.002 105 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 105 Q C 1.950 178.026 176.000 0.127 0.000 0.988 105 Q CA 2.377 58.265 55.803 0.142 0.000 0.843 105 Q CB -0.598 28.305 28.738 0.276 0.000 0.908 105 Q HN 0.709 nan 8.270 nan 0.000 0.420 106 E N -0.014 120.239 120.200 0.088 0.000 2.204 106 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 106 E C 1.236 177.899 176.600 0.105 0.000 0.990 106 E CA 1.105 57.565 56.400 0.100 0.000 0.821 106 E CB 0.163 29.918 29.700 0.091 0.000 0.750 106 E HN 0.243 nan 8.360 nan 0.000 0.477 107 D N -0.535 119.914 120.400 0.083 0.000 2.097 107 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 107 D C 1.949 178.159 176.300 -0.149 0.000 0.984 107 D CA 0.940 54.994 54.000 0.091 0.000 0.826 107 D CB -0.093 40.830 40.800 0.205 0.000 0.973 107 D HN 0.056 nan 8.370 nan 0.000 0.460 108 V N 1.050 120.902 119.914 -0.103 0.000 2.358 108 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 108 V C 2.477 178.705 176.094 0.224 0.000 1.047 108 V CA 1.023 63.333 62.300 0.017 0.000 1.035 108 V CB -0.323 31.542 31.823 0.069 0.000 0.658 108 V HN 0.221 nan 8.190 nan 0.000 0.452 109 I N 0.186 120.885 120.570 0.216 0.000 2.226 109 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 109 I C 2.745 178.910 176.117 0.080 0.000 1.100 109 I CA 1.915 63.259 61.300 0.073 0.000 1.374 109 I CB -0.487 37.530 38.000 0.029 0.000 1.057 109 I HN 0.389 nan 8.210 nan 0.000 0.413 110 S N 1.163 116.909 115.700 0.077 0.000 2.370 110 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 110 S C 2.127 176.750 174.600 0.039 0.000 1.033 110 S CA 1.379 59.645 58.200 0.110 0.000 1.011 110 S CB -0.405 62.930 63.200 0.224 0.000 0.852 110 S HN 0.451 nan 8.310 nan 0.000 0.457 111 L N -0.665 120.416 121.223 -0.236 0.000 2.083 111 L HA -0.016 4.323 4.340 -0.000 0.000 0.209 111 L C 2.026 178.890 176.870 -0.011 0.000 1.083 111 L CA 1.477 56.041 54.840 -0.459 0.000 0.752 111 L CB -0.260 41.280 42.059 -0.866 0.000 0.899 111 L HN 0.444 nan 8.230 nan 0.000 0.433 112 W N 0.253 121.514 121.300 -0.065 0.000 2.443 112 W HA -0.079 4.580 4.660 -0.000 0.000 0.296 112 W C 2.056 178.597 176.519 0.037 0.000 1.202 112 W CA 0.685 58.065 57.345 0.059 0.000 1.312 112 W CB -0.474 29.062 29.460 0.128 0.000 1.120 112 W HN 0.149 nan 8.180 nan 0.000 0.536 113 D N -0.454 120.079 120.400 0.223 0.000 2.378 113 D HA -0.106 4.534 4.640 -0.000 0.000 0.227 113 D C 1.471 177.839 176.300 0.113 0.000 1.012 113 D CA 0.912 54.990 54.000 0.130 0.000 0.905 113 D CB -0.372 40.472 40.800 0.074 0.000 0.895 113 D HN 0.470 nan 8.370 nan 0.000 0.532 114 Q N -1.789 118.085 119.800 0.123 0.000 2.086 114 Q HA 0.347 4.687 4.340 -0.000 0.000 0.220 114 Q C 0.492 176.550 176.000 0.096 0.000 0.792 114 Q CA -0.133 55.739 55.803 0.115 0.000 1.062 114 Q CB 0.885 29.720 28.738 0.161 0.000 1.198 114 Q HN -0.157 nan 8.270 nan 0.000 0.466 115 S N -0.189 115.553 115.700 0.069 0.000 3.608 115 S HA 0.266 4.736 4.470 -0.000 0.000 0.234 115 S C 0.097 174.723 174.600 0.044 0.000 1.077 115 S CA -0.331 57.886 58.200 0.028 0.000 0.827 115 S CB 0.422 63.582 63.200 -0.067 0.000 0.964 115 S HN 0.249 nan 8.310 nan 0.000 0.547 116 L N 3.772 125.022 121.223 0.045 0.000 2.530 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 116 L C -0.316 176.676 176.870 0.203 0.000 1.141 116 L CA 0.982 55.909 54.840 0.145 0.000 0.905 116 L CB -0.437 41.740 42.059 0.197 0.000 1.202 116 L HN 0.471 nan 8.230 nan 0.000 0.473 117 Q N 5.807 125.713 119.800 0.177 0.000 2.509 117 Q HA 0.327 4.667 4.340 -0.000 0.000 0.236 117 Q C -2.202 173.781 176.000 -0.028 0.000 1.073 117 Q CA -1.844 54.004 55.803 0.074 0.000 0.867 117 Q CB 1.159 29.928 28.738 0.052 0.000 1.181 117 Q HN 0.404 nan 8.270 nan 0.000 0.526 118 P HA -0.007 nan 4.420 nan 0.000 0.268 118 P C 0.090 177.211 177.300 -0.298 0.000 1.205 118 P CA -0.193 62.562 63.100 -0.574 0.000 0.771 118 P CB 0.863 32.260 31.700 -0.504 0.000 0.858 119 c N 2.148 120.577 118.600 -0.286 0.000 2.429 119 c HA 0.064 4.634 4.570 -0.000 0.000 0.277 119 c C 1.331 175.349 174.090 -0.121 0.000 1.262 119 c CA 0.548 56.794 56.329 -0.140 0.000 1.733 119 c CB -0.485 41.968 42.510 -0.094 0.000 2.010 119 c HN 0.454 nan 8.230 nan 0.000 0.483 120 V N 0.323 120.147 119.914 -0.150 0.000 3.012 120 V HA 0.574 4.693 4.120 -0.000 0.000 0.307 120 V C -1.451 174.568 176.094 -0.125 0.000 1.166 120 V CA -0.592 61.643 62.300 -0.108 0.000 0.974 120 V CB 1.991 33.768 31.823 -0.076 0.000 1.040 120 V HN 0.324 nan 8.190 nan 0.000 0.428 121 K N 6.243 126.588 120.400 -0.090 0.000 2.656 121 K HA 0.518 4.838 4.320 -0.000 0.000 0.241 121 K C -1.664 174.903 176.600 -0.055 0.000 0.967 121 K CA -0.592 55.647 56.287 -0.081 0.000 0.946 121 K CB 1.305 33.759 32.500 -0.076 0.000 1.164 121 K HN 0.767 nan 8.250 nan 0.000 0.459 122 L N 2.757 123.950 121.223 -0.050 0.000 2.349 122 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 122 L C 0.171 177.021 176.870 -0.033 0.000 1.115 122 L CA -0.183 54.635 54.840 -0.038 0.000 0.820 122 L CB 1.639 43.677 42.059 -0.035 0.000 1.135 122 L HN 0.657 nan 8.230 nan 0.000 0.445 123 T N 2.417 116.955 114.554 -0.027 0.000 3.509 123 T HA 0.530 4.880 4.350 -0.000 0.000 0.330 123 T C -0.246 174.443 174.700 -0.018 0.000 0.851 123 T CA 0.342 62.428 62.100 -0.023 0.000 1.057 123 T CB 0.146 68.999 68.868 -0.024 0.000 1.023 123 T HN 1.111 nan 8.240 nan 0.000 0.470 199 S N 0.108 115.800 115.700 -0.014 0.000 2.525 199 S HA 0.757 5.227 4.470 -0.000 0.000 0.290 199 S C -0.602 173.986 174.600 -0.020 0.000 1.152 199 S CA -0.506 57.685 58.200 -0.015 0.000 1.072 199 S CB 1.873 65.065 63.200 -0.014 0.000 1.027 199 S HN 1.014 nan 8.310 nan 0.000 0.500 200 V N 5.785 125.686 119.914 -0.020 0.000 2.623 200 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 200 V C -1.807 174.271 176.094 -0.026 0.000 1.054 200 V CA -0.685 61.600 62.300 -0.026 0.000 0.882 200 V CB 1.497 33.305 31.823 -0.025 0.000 1.002 200 V HN 0.856 nan 8.190 nan 0.000 0.424 201 I N 6.970 127.521 120.570 -0.033 0.000 2.411 201 I HA 0.519 4.689 4.170 -0.000 0.000 0.284 201 I C -0.051 176.041 176.117 -0.041 0.000 1.012 201 I CA -0.169 61.112 61.300 -0.032 0.000 1.119 201 I CB 1.846 39.828 38.000 -0.030 0.000 1.261 201 I HN 0.502 nan 8.210 nan 0.000 0.448 202 K N 7.150 127.529 120.400 -0.035 0.000 2.235 202 K HA 0.646 4.966 4.320 -0.000 0.000 0.266 202 K C -0.543 176.037 176.600 -0.033 0.000 0.980 202 K CA -0.726 55.537 56.287 -0.040 0.000 0.849 202 K CB 1.794 34.274 32.500 -0.033 0.000 1.098 202 K HN 0.675 nan 8.250 nan 0.000 0.445 203 Q N 0.848 120.625 119.800 -0.039 0.000 2.857 203 Q HA 0.654 4.994 4.340 -0.000 0.000 0.319 203 Q C -1.063 174.921 176.000 -0.026 0.000 0.963 203 Q CA -1.220 54.567 55.803 -0.028 0.000 0.770 203 Q CB 0.953 29.677 28.738 -0.023 0.000 1.492 203 Q HN 0.507 nan 8.270 nan 0.000 0.493 204 A N -0.061 122.751 122.820 -0.014 0.000 2.520 204 A HA 0.268 4.588 4.320 -0.000 0.000 0.235 204 A C 0.037 177.617 177.584 -0.007 0.000 1.065 204 A CA 0.189 52.223 52.037 -0.006 0.000 0.764 204 A CB 0.062 19.065 19.000 0.004 0.000 1.002 204 A HN 0.734 nan 8.150 nan 0.000 0.502 205 c N 4.037 122.639 118.600 0.003 0.000 3.359 205 c HA 0.506 5.076 4.570 -0.000 0.000 0.194 205 c C -2.558 171.557 174.090 0.042 0.000 1.659 205 c CA -1.563 54.776 56.329 0.016 0.000 1.338 205 c CB -1.311 41.198 42.510 -0.002 0.000 2.109 205 c HN 0.755 nan 8.230 nan 0.000 0.518 206 P HA 0.370 nan 4.420 nan 0.000 0.284 206 P C -0.496 176.837 177.300 0.055 0.000 1.253 206 P CA -0.054 63.071 63.100 0.042 0.000 0.800 206 P CB 0.694 32.414 31.700 0.034 0.000 0.961 207 K N 1.883 122.311 120.400 0.047 0.000 2.414 207 K HA 0.305 4.625 4.320 -0.000 0.000 0.272 207 K C 0.448 177.072 176.600 0.040 0.000 0.993 207 K CA 0.176 56.488 56.287 0.042 0.000 0.964 207 K CB -0.199 32.319 32.500 0.031 0.000 0.925 207 K HN 0.507 nan 8.250 nan 0.000 0.487 208 I N -2.926 117.667 120.570 0.038 0.000 3.108 208 I HA 0.494 4.664 4.170 -0.000 0.000 0.312 208 I C -0.498 175.660 176.117 0.068 0.000 1.095 208 I CA -0.963 60.368 61.300 0.052 0.000 1.000 208 I CB 2.302 40.340 38.000 0.062 0.000 1.229 208 I HN 0.308 nan 8.210 nan 0.000 0.454 209 S N 2.476 118.222 115.700 0.076 0.000 2.430 209 S HA 0.546 5.015 4.470 -0.000 0.000 0.289 209 S C -1.154 173.527 174.600 0.135 0.000 1.143 209 S CA -0.338 57.914 58.200 0.087 0.000 1.067 209 S CB -0.107 63.126 63.200 0.055 0.000 0.964 209 S HN 0.466 nan 8.310 nan 0.000 0.485 210 F N 4.693 124.635 119.950 -0.014 0.000 2.496 210 F HA 0.515 5.042 4.527 -0.000 0.000 0.341 210 F C -0.738 175.072 175.800 0.016 0.000 1.134 210 F CA -0.534 57.468 58.000 0.003 0.000 0.968 210 F CB 1.379 40.325 39.000 -0.091 0.000 1.205 210 F HN 0.523 nan 8.300 nan 0.000 0.436 211 D N 8.011 128.270 120.400 -0.235 0.000 2.318 211 D HA 0.273 4.913 4.640 -0.000 0.000 0.233 211 D C -2.908 173.079 176.300 -0.521 0.000 1.348 211 D CA -1.647 52.213 54.000 -0.232 0.000 0.983 211 D CB 1.868 42.616 40.800 -0.087 0.000 1.416 211 D HN 0.057 nan 8.370 nan 0.000 0.558 212 P HA 0.134 nan 4.420 nan 0.000 0.263 212 P C -0.195 176.773 177.300 -0.552 0.000 1.175 212 P CA 0.183 62.538 63.100 -1.242 0.000 0.761 212 P CB 0.374 31.711 31.700 -0.605 0.000 0.794 213 I N 0.592 120.912 120.570 -0.418 0.000 2.797 213 I HA 0.674 4.844 4.170 -0.000 0.000 0.307 213 I C -2.712 173.344 176.117 -0.102 0.000 1.033 213 I CA -3.640 57.562 61.300 -0.164 0.000 1.071 213 I CB 2.081 40.036 38.000 -0.075 0.000 1.255 213 I HN 0.029 nan 8.210 nan 0.000 0.445 214 P HA 0.260 nan 4.420 nan 0.000 0.267 214 P C -0.958 176.278 177.300 -0.106 0.000 1.209 214 P CA 0.287 63.329 63.100 -0.096 0.000 0.763 214 P CB 0.424 32.078 31.700 -0.077 0.000 0.816 215 I N 4.131 124.595 120.570 -0.176 0.000 2.389 215 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 215 I C 0.547 176.437 176.117 -0.378 0.000 0.999 215 I CA -0.478 60.700 61.300 -0.204 0.000 1.129 215 I CB 0.549 38.438 38.000 -0.186 0.000 1.288 215 I HN 0.344 nan 8.210 nan 0.000 0.444 216 H N 5.948 124.836 119.070 -0.303 0.000 2.511 216 H HA 0.314 4.869 4.556 -0.000 0.000 0.346 216 H C -1.193 173.832 175.328 -0.506 0.000 1.128 216 H CA -0.169 55.692 56.048 -0.311 0.000 1.342 216 H CB 1.074 30.712 29.762 -0.208 0.000 1.470 216 H HN 0.376 nan 8.280 nan 0.000 0.546 217 Y N 0.683 120.855 120.300 -0.214 0.000 2.341 217 Y HA 0.246 4.796 4.550 -0.000 0.000 0.338 217 Y C -0.013 175.645 175.900 -0.404 0.000 0.965 217 Y CA -0.335 57.585 58.100 -0.300 0.000 1.108 217 Y CB 1.385 39.669 38.460 -0.293 0.000 1.180 217 Y HN 0.539 nan 8.280 nan 0.000 0.458 218 c N 0.961 119.270 118.600 -0.485 0.000 2.719 218 c HA 0.777 5.346 4.570 -0.000 0.000 0.327 218 c C 0.015 173.720 174.090 -0.641 0.000 1.238 218 c CA -0.976 54.934 56.329 -0.697 0.000 1.727 218 c CB 1.680 43.485 42.510 -1.175 0.000 2.256 218 c HN 0.871 nan 8.230 nan 0.000 0.489 219 T N -0.169 114.188 114.554 -0.328 0.000 2.895 219 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 219 T C -2.779 172.049 174.700 0.214 0.000 1.014 219 T CA -1.289 60.770 62.100 -0.068 0.000 1.037 219 T CB 1.076 69.953 68.868 0.014 0.000 1.006 219 T HN 0.439 nan 8.240 nan 0.000 0.468 220 P HA 0.434 nan 4.420 nan 0.000 0.277 220 P C -0.416 177.056 177.300 0.287 0.000 1.276 220 P CA -0.693 62.597 63.100 0.316 0.000 0.788 220 P CB 0.047 31.865 31.700 0.197 0.000 1.114 221 A N 0.051 122.996 122.820 0.209 0.000 2.498 221 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 221 A C 1.404 179.101 177.584 0.189 0.000 1.068 221 A CA 0.827 52.959 52.037 0.159 0.000 0.766 221 A CB -1.533 17.521 19.000 0.091 0.000 1.003 221 A HN 0.858 nan 8.150 nan 0.000 0.497 222 G N 0.166 109.015 108.800 0.081 0.000 2.217 222 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 222 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 222 G C 0.019 174.754 174.900 -0.275 0.000 0.990 222 G CA 0.661 45.706 45.100 -0.091 0.000 0.627 222 G HN 0.896 nan 8.290 nan 0.000 0.522 223 Y N -1.265 119.052 120.300 0.028 0.000 2.621 223 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 223 Y C 0.253 176.138 175.900 -0.025 0.000 1.074 223 Y CA -0.797 57.304 58.100 0.001 0.000 1.149 223 Y CB 2.453 40.913 38.460 0.001 0.000 1.302 223 Y HN 0.355 nan 8.280 nan 0.000 0.501 224 V N 2.147 122.110 119.914 0.082 0.000 3.120 224 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 224 V C -1.438 174.603 176.094 -0.088 0.000 1.238 224 V CA -0.916 61.369 62.300 -0.025 0.000 1.008 224 V CB 2.283 34.052 31.823 -0.091 0.000 1.064 224 V HN 0.626 nan 8.190 nan 0.000 0.434 225 I N 5.439 125.963 120.570 -0.077 0.000 2.331 225 I HA 0.410 4.579 4.170 -0.000 0.000 0.292 225 I C -0.405 175.674 176.117 -0.063 0.000 0.998 225 I CA -0.383 60.883 61.300 -0.057 0.000 1.267 225 I CB 1.373 39.360 38.000 -0.021 0.000 1.386 225 I HN 0.361 nan 8.210 nan 0.000 0.476 226 L N 6.686 127.864 121.223 -0.076 0.000 2.325 226 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 226 L C -0.101 176.879 176.870 0.182 0.000 1.054 226 L CA -0.579 54.239 54.840 -0.035 0.000 0.804 226 L CB 1.361 43.304 42.059 -0.193 0.000 1.200 226 L HN 0.533 nan 8.230 nan 0.000 0.436 227 K N 2.204 122.679 120.400 0.126 0.000 2.426 227 K HA 0.330 4.650 4.320 -0.000 0.000 0.254 227 K C -1.355 175.102 176.600 -0.238 0.000 0.936 227 K CA -0.576 55.678 56.287 -0.055 0.000 0.801 227 K CB 1.891 34.367 32.500 -0.041 0.000 1.139 227 K HN 0.661 nan 8.250 nan 0.000 0.424 228 c N 4.732 122.937 118.600 -0.659 0.000 2.482 228 c HA 0.352 4.922 4.570 -0.000 0.000 0.378 228 c C 0.609 174.392 174.090 -0.512 0.000 1.284 228 c CA -0.445 55.353 56.329 -0.886 0.000 1.826 228 c CB -0.761 40.704 42.510 -1.740 0.000 2.473 228 c HN 0.890 nan 8.230 nan 0.000 0.562 229 N N 2.490 121.003 118.700 -0.312 0.000 2.205 229 N HA 0.081 4.821 4.740 -0.000 0.000 0.201 229 N C -0.439 175.007 175.510 -0.107 0.000 1.128 229 N CA 0.065 53.018 53.050 -0.161 0.000 0.867 229 N CB 0.031 38.480 38.487 -0.063 0.000 0.996 229 N HN 0.721 nan 8.380 nan 0.000 0.503 230 D N 1.759 122.073 120.400 -0.143 0.000 2.487 230 D HA -0.018 4.622 4.640 -0.000 0.000 0.243 230 D C 1.379 177.704 176.300 0.042 0.000 1.154 230 D CA 0.240 54.220 54.000 -0.033 0.000 0.876 230 D CB 1.144 41.938 40.800 -0.009 0.000 1.161 230 D HN -0.128 nan 8.370 nan 0.000 0.478 231 K N 2.060 122.488 120.400 0.047 0.000 2.026 231 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 231 K C 0.641 177.297 176.600 0.095 0.000 1.048 231 K CA 1.069 57.392 56.287 0.059 0.000 0.929 231 K CB -0.037 32.485 32.500 0.036 0.000 0.713 231 K HN 0.320 nan 8.250 nan 0.000 0.439 232 N N 0.412 119.172 118.700 0.100 0.000 2.380 232 N HA 0.031 4.771 4.740 -0.000 0.000 0.255 232 N C -0.631 174.954 175.510 0.125 0.000 1.158 232 N CA -0.255 52.851 53.050 0.093 0.000 0.878 232 N CB -0.308 38.215 38.487 0.061 0.000 1.138 232 N HN 0.011 nan 8.380 nan 0.000 0.509 233 F N 2.615 122.571 119.950 0.011 0.000 2.543 233 F HA 0.061 4.588 4.527 -0.000 0.000 0.375 233 F C 1.397 177.201 175.800 0.007 0.000 1.075 233 F CA -0.598 57.406 58.000 0.006 0.000 1.225 233 F CB 0.675 39.656 39.000 -0.032 0.000 1.099 233 F HN 0.117 nan 8.300 nan 0.000 0.561 234 N N 3.185 121.506 118.700 -0.632 0.000 2.412 234 N HA 0.208 4.948 4.740 -0.000 0.000 0.184 234 N C 1.144 176.295 175.510 -0.600 0.000 1.101 234 N CA 0.712 53.484 53.050 -0.464 0.000 0.881 234 N CB 0.552 38.903 38.487 -0.228 0.000 0.969 234 N HN 0.856 nan 8.380 nan 0.000 0.459 235 G N -1.204 106.831 108.800 -1.274 0.000 2.352 235 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.204 235 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.204 235 G C 0.050 174.770 174.900 -0.300 0.000 1.004 235 G CA 0.156 44.884 45.100 -0.620 0.000 0.648 235 G HN 0.853 nan 8.290 nan 0.000 0.491 236 T N -1.648 112.718 114.554 -0.314 0.000 2.907 236 T HA 0.896 5.245 4.350 -0.000 0.000 0.292 236 T C 0.526 175.314 174.700 0.148 0.000 1.043 236 T CA 0.539 62.698 62.100 0.098 0.000 1.003 236 T CB 2.439 71.415 68.868 0.181 0.000 1.084 236 T HN 2.320 nan 8.240 nan 0.000 0.483 237 G N 1.806 110.790 108.800 0.306 0.000 2.483 237 G HA2 0.139 4.099 3.960 -0.000 0.000 0.521 237 G HA3 0.139 4.099 3.960 -0.000 0.000 0.521 237 G C -3.280 171.862 174.900 0.404 0.000 1.278 237 G CA -0.899 44.376 45.100 0.292 0.000 0.965 237 G HN 0.836 nan 8.290 nan 0.000 0.504 238 P HA 0.451 nan 4.420 nan 0.000 0.271 238 P C -0.251 177.196 177.300 0.245 0.000 1.216 238 P CA -0.191 63.058 63.100 0.248 0.000 0.771 238 P CB 1.319 33.117 31.700 0.164 0.000 0.864 239 c N 4.655 123.356 118.600 0.169 0.000 2.301 239 c HA 0.331 4.901 4.570 -0.000 0.000 0.323 239 c C 1.152 175.258 174.090 0.027 0.000 1.265 239 c CA -0.352 55.953 56.329 -0.040 0.000 1.503 239 c CB -0.512 41.761 42.510 -0.395 0.000 2.195 239 c HN 0.587 nan 8.230 nan 0.000 0.477 240 K N 2.752 123.163 120.400 0.018 0.000 2.387 240 K HA 0.141 4.460 4.320 -0.000 0.000 0.198 240 K C 0.370 176.994 176.600 0.041 0.000 1.022 240 K CA 0.185 56.498 56.287 0.043 0.000 1.128 240 K CB 0.033 32.564 32.500 0.052 0.000 0.853 240 K HN 0.506 nan 8.250 nan 0.000 0.523 241 N N 0.992 119.697 118.700 0.009 0.000 2.791 241 N HA 0.097 4.836 4.740 -0.000 0.000 0.265 241 N C -1.638 173.880 175.510 0.013 0.000 1.580 241 N CA -0.207 52.878 53.050 0.059 0.000 0.809 241 N CB 0.753 39.270 38.487 0.051 0.000 1.178 241 N HN -0.248 nan 8.380 nan 0.000 0.499 242 V N 1.313 121.228 119.914 0.000 0.000 2.481 242 V HA 0.614 4.734 4.120 -0.000 0.000 0.286 242 V C 0.421 176.498 176.094 -0.027 0.000 1.042 242 V CA -0.483 61.821 62.300 0.006 0.000 0.928 242 V CB 1.414 33.297 31.823 0.099 0.000 0.986 242 V HN 0.623 nan 8.190 nan 0.000 0.462 243 S N 2.485 118.193 115.700 0.013 0.000 2.634 243 S HA 0.726 5.196 4.470 -0.000 0.000 0.296 243 S C -0.543 174.062 174.600 0.009 0.000 1.104 243 S CA -0.718 57.498 58.200 0.026 0.000 0.920 243 S CB 1.957 65.213 63.200 0.094 0.000 1.111 243 S HN 0.689 nan 8.310 nan 0.000 0.493 244 S N 0.597 116.302 115.700 0.008 0.000 2.449 244 S HA 0.724 5.194 4.470 -0.000 0.000 0.310 244 S C -0.523 174.086 174.600 0.015 0.000 1.096 244 S CA -0.452 57.736 58.200 -0.020 0.000 1.095 244 S CB 0.093 63.269 63.200 -0.040 0.000 1.007 244 S HN 1.555 nan 8.310 nan 0.000 0.474 245 V N 3.369 123.295 119.914 0.019 0.000 3.040 245 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 245 V C -0.011 176.085 176.094 0.003 0.000 1.115 245 V CA -0.792 61.528 62.300 0.034 0.000 0.998 245 V CB 1.720 33.594 31.823 0.085 0.000 1.042 245 V HN 0.704 nan 8.190 nan 0.000 0.433 246 Q N 0.487 120.284 119.800 -0.004 0.000 2.391 246 Q HA 0.422 4.761 4.340 -0.000 0.000 0.211 246 Q C 0.131 176.078 176.000 -0.089 0.000 0.908 246 Q CA 0.834 56.622 55.803 -0.025 0.000 0.920 246 Q CB 0.446 29.189 28.738 0.009 0.000 1.056 246 Q HN 0.904 nan 8.270 nan 0.000 0.523 247 c N -0.334 118.216 118.600 -0.082 0.000 2.797 247 c HA 0.610 5.180 4.570 -0.000 0.000 0.306 247 c C 0.727 174.741 174.090 -0.125 0.000 1.207 247 c CA -1.051 55.199 56.329 -0.132 0.000 1.507 247 c CB 1.347 43.791 42.510 -0.111 0.000 2.028 247 c HN 0.510 nan 8.230 nan 0.000 0.475 248 T N -0.393 113.998 114.554 -0.271 0.000 2.885 248 T HA 0.316 4.666 4.350 -0.000 0.000 0.356 248 T C 0.300 174.965 174.700 -0.058 0.000 1.137 248 T CA 0.128 61.920 62.100 -0.512 0.000 1.014 248 T CB 0.095 68.425 68.868 -0.897 0.000 1.410 248 T HN 0.899 nan 8.240 nan 0.000 0.532 249 H N -1.370 117.666 119.070 -0.057 0.000 2.669 249 H HA 0.504 5.060 4.556 -0.000 0.000 0.318 249 H C 0.634 175.720 175.328 -0.403 0.000 1.429 249 H CA -0.861 55.173 56.048 -0.023 0.000 1.460 249 H CB 0.379 30.200 29.762 0.099 0.000 1.784 249 H HN 0.881 nan 8.280 nan 0.000 0.750 250 G N 1.171 109.801 108.800 -0.283 0.000 2.494 250 G HA2 0.347 4.307 3.960 -0.000 0.000 0.297 250 G HA3 0.347 4.307 3.960 -0.000 0.000 0.297 250 G C -0.114 174.699 174.900 -0.144 0.000 0.971 250 G CA -0.444 44.398 45.100 -0.430 0.000 1.378 250 G HN 0.493 nan 8.290 nan 0.000 0.456 251 I N 2.491 122.900 120.570 -0.268 0.000 2.312 251 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 251 I C 0.334 176.422 176.117 -0.048 0.000 1.008 251 I CA -0.567 60.670 61.300 -0.105 0.000 1.226 251 I CB 1.441 39.361 38.000 -0.134 0.000 1.371 251 I HN 0.250 nan 8.210 nan 0.000 0.468 252 K N 7.625 128.039 120.400 0.023 0.000 2.297 252 K HA 0.266 4.586 4.320 -0.000 0.000 0.286 252 K C -2.177 174.487 176.600 0.108 0.000 1.053 252 K CA -1.469 54.827 56.287 0.015 0.000 0.940 252 K CB 0.615 33.118 32.500 0.006 0.000 1.019 252 K HN 0.249 nan 8.250 nan 0.000 0.475 253 P HA 0.023 nan 4.420 nan 0.000 0.231 253 P C -0.853 176.701 177.300 0.424 0.000 1.756 253 P CA -0.082 63.130 63.100 0.187 0.000 0.990 253 P CB 0.008 31.786 31.700 0.131 0.000 1.973 254 V N 2.489 122.643 119.914 0.401 0.000 2.353 254 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 254 V C 0.859 177.058 176.094 0.175 0.000 1.049 254 V CA -0.804 61.665 62.300 0.282 0.000 0.896 254 V CB 0.987 32.904 31.823 0.157 0.000 1.025 254 V HN 0.183 nan 8.190 nan 0.000 0.475 255 V N 3.803 123.811 119.914 0.156 0.000 2.498 255 V HA 0.948 5.067 4.120 -0.000 0.000 0.279 255 V C 0.127 176.158 176.094 -0.106 0.000 1.048 255 V CA 0.205 62.389 62.300 -0.194 0.000 0.967 255 V CB 1.009 32.507 31.823 -0.541 0.000 0.988 255 V HN 1.032 nan 8.190 nan 0.000 0.473 256 S N 2.952 118.550 115.700 -0.170 0.000 2.636 256 S HA 0.796 5.266 4.470 -0.000 0.000 0.266 256 S C -0.475 174.111 174.600 -0.023 0.000 1.147 256 S CA -0.251 57.922 58.200 -0.046 0.000 0.815 256 S CB 1.604 64.844 63.200 0.067 0.000 1.119 256 S HN 1.882 nan 8.310 nan 0.000 0.470 257 T N -1.751 112.867 114.554 0.105 0.000 2.907 257 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 257 T C 0.355 175.196 174.700 0.234 0.000 1.043 257 T CA -0.163 62.011 62.100 0.122 0.000 1.003 257 T CB 1.568 70.504 68.868 0.114 0.000 1.084 257 T HN 0.930 nan 8.240 nan 0.000 0.483 258 Q N -1.194 118.689 119.800 0.139 0.000 2.306 258 Q HA -0.228 4.112 4.340 -0.000 0.000 0.179 258 Q C -0.647 175.413 176.000 0.099 0.000 2.892 258 Q CA 1.492 57.373 55.803 0.129 0.000 0.250 258 Q CB -1.229 27.613 28.738 0.172 0.000 0.245 258 Q HN 0.555 nan 8.270 nan 0.000 0.415 259 L N 1.133 122.391 121.223 0.058 0.000 2.322 259 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 259 L C -0.433 176.441 176.870 0.006 0.000 1.014 259 L CA 0.032 54.834 54.840 -0.063 0.000 0.815 259 L CB 1.658 43.455 42.059 -0.436 0.000 1.247 259 L HN 0.141 nan 8.230 nan 0.000 0.421 260 L N 4.646 125.871 121.223 0.003 0.000 2.260 260 L HA 0.403 4.742 4.340 -0.000 0.000 0.289 260 L C -0.742 176.125 176.870 -0.006 0.000 1.057 260 L CA -0.581 54.264 54.840 0.009 0.000 0.811 260 L CB 0.814 42.892 42.059 0.031 0.000 1.184 260 L HN 0.313 nan 8.230 nan 0.000 0.429 261 L N 3.718 124.937 121.223 -0.007 0.000 2.334 261 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 261 L C 0.457 177.326 176.870 -0.002 0.000 1.036 261 L CA -0.326 54.492 54.840 -0.037 0.000 0.807 261 L CB 0.929 42.940 42.059 -0.081 0.000 1.231 261 L HN 0.477 nan 8.230 nan 0.000 0.438 262 N N 0.651 119.341 118.700 -0.016 0.000 2.725 262 N HA -0.159 4.580 4.740 -0.000 0.000 0.251 262 N C 0.021 175.561 175.510 0.049 0.000 1.031 262 N CA 1.053 54.106 53.050 0.005 0.000 0.720 262 N CB -1.038 37.449 38.487 -0.001 0.000 0.930 262 N HN 0.942 nan 8.380 nan 0.000 0.543 263 G N -1.412 107.425 108.800 0.061 0.000 2.887 263 G HA2 0.677 4.637 3.960 -0.000 0.000 0.277 263 G HA3 0.677 4.637 3.960 -0.000 0.000 0.277 263 G C -0.253 174.714 174.900 0.112 0.000 1.346 263 G CA 0.009 45.182 45.100 0.122 0.000 1.058 263 G HN 0.348 nan 8.290 nan 0.000 0.535 264 S N -0.946 114.864 115.700 0.182 0.000 2.585 264 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 264 S C -0.013 174.647 174.600 0.099 0.000 1.241 264 S CA -0.681 57.594 58.200 0.125 0.000 1.041 264 S CB 1.153 64.413 63.200 0.100 0.000 0.987 264 S HN 0.454 nan 8.310 nan 0.000 0.512 265 L N 1.768 122.980 121.223 -0.017 0.000 2.421 265 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 265 L C 0.854 177.677 176.870 -0.080 0.000 1.122 265 L CA -0.960 53.775 54.840 -0.175 0.000 0.804 265 L CB 0.840 42.827 42.059 -0.121 0.000 1.150 265 L HN 0.941 nan 8.230 nan 0.000 0.457 266 A N 1.204 123.884 122.820 -0.235 0.000 2.440 266 A HA 0.132 4.452 4.320 -0.000 0.000 0.251 266 A C 0.985 178.589 177.584 0.033 0.000 1.089 266 A CA -0.398 51.670 52.037 0.051 0.000 0.779 266 A CB 0.313 19.342 19.000 0.049 0.000 1.022 266 A HN 0.845 nan 8.150 nan 0.000 0.492 267 E N 1.603 121.848 120.200 0.075 0.000 2.013 267 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 267 E C 1.499 178.109 176.600 0.017 0.000 1.018 267 E CA 2.048 58.470 56.400 0.037 0.000 0.834 267 E CB -0.056 29.670 29.700 0.044 0.000 0.770 267 E HN 0.920 nan 8.360 nan 0.000 0.459 268 E N 0.493 120.708 120.200 0.024 0.000 2.275 268 E HA -0.021 4.329 4.350 -0.000 0.000 0.239 268 E C 0.415 177.016 176.600 0.002 0.000 0.897 268 E CA -0.034 56.373 56.400 0.011 0.000 1.044 268 E CB 0.290 30.000 29.700 0.017 0.000 1.416 268 E HN 0.192 nan 8.360 nan 0.000 0.513 269 E N 0.324 120.530 120.200 0.009 0.000 2.243 269 E HA 0.353 4.703 4.350 -0.000 0.000 0.260 269 E C -0.240 176.361 176.600 0.002 0.000 0.985 269 E CA -0.746 55.654 56.400 -0.000 0.000 0.858 269 E CB 1.276 30.977 29.700 0.003 0.000 1.210 269 E HN 0.214 nan 8.360 nan 0.000 0.411 270 I N 1.213 121.777 120.570 -0.011 0.000 2.775 270 I HA -0.022 4.147 4.170 -0.000 0.000 0.290 270 I C 0.045 176.173 176.117 0.019 0.000 1.203 270 I CA 0.622 61.915 61.300 -0.012 0.000 1.433 270 I CB 0.016 38.000 38.000 -0.027 0.000 1.354 270 I HN 0.379 nan 8.210 nan 0.000 0.579 271 I N 6.527 127.112 120.570 0.026 0.000 2.498 271 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 271 I C -0.469 175.644 176.117 -0.007 0.000 1.032 271 I CA -0.792 60.519 61.300 0.019 0.000 1.073 271 I CB 2.093 40.088 38.000 -0.009 0.000 1.251 271 I HN 0.276 nan 8.210 nan 0.000 0.426 272 I N 5.898 126.443 120.570 -0.041 0.000 2.331 272 I HA 0.397 4.566 4.170 -0.000 0.000 0.292 272 I C 0.112 176.172 176.117 -0.095 0.000 0.998 272 I CA -0.410 60.826 61.300 -0.106 0.000 1.267 272 I CB 0.987 38.816 38.000 -0.285 0.000 1.386 272 I HN 0.503 nan 8.210 nan 0.000 0.476 273 R N 3.854 124.352 120.500 -0.003 0.000 2.437 273 R HA 0.671 5.011 4.340 -0.000 0.000 0.310 273 R C -0.627 175.860 176.300 0.311 0.000 0.955 273 R CA -0.552 55.623 56.100 0.126 0.000 0.851 273 R CB 2.295 32.629 30.300 0.056 0.000 1.161 273 R HN 0.684 nan 8.270 nan 0.000 0.446 274 S N 0.648 116.531 115.700 0.306 0.000 2.543 274 S HA 0.053 4.522 4.470 -0.000 0.000 0.274 274 S C 0.205 174.608 174.600 -0.328 0.000 1.149 274 S CA -0.704 57.446 58.200 -0.084 0.000 0.866 274 S CB 1.916 65.054 63.200 -0.103 0.000 1.111 274 S HN 0.793 nan 8.310 nan 0.000 0.457 275 E N 1.713 121.279 120.200 -1.057 0.000 2.268 275 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 275 E C -0.336 176.065 176.600 -0.331 0.000 0.995 275 E CA 0.513 56.400 56.400 -0.856 0.000 0.836 275 E CB 0.145 29.239 29.700 -1.009 0.000 0.763 275 E HN 0.481 nan 8.360 nan 0.000 0.491 276 N N -0.335 118.202 118.700 -0.271 0.000 3.261 276 N HA 0.029 4.769 4.740 -0.000 0.000 0.227 276 N C -0.008 175.444 175.510 -0.096 0.000 1.338 276 N CA -0.061 52.905 53.050 -0.140 0.000 0.833 276 N CB 0.624 39.041 38.487 -0.116 0.000 1.606 276 N HN 0.019 nan 8.380 nan 0.000 0.649 277 L N 0.391 121.571 121.223 -0.071 0.000 2.261 277 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 277 L C 2.225 179.140 176.870 0.076 0.000 1.114 277 L CA 1.701 56.541 54.840 0.000 0.000 0.777 277 L CB -0.233 41.745 42.059 -0.135 0.000 0.910 277 L HN 0.551 nan 8.230 nan 0.000 0.440 278 T N -4.454 110.107 114.554 0.010 0.000 3.088 278 T HA -0.044 4.305 4.350 -0.000 0.000 0.259 278 T C 0.945 175.658 174.700 0.021 0.000 1.122 278 T CA -0.016 62.106 62.100 0.037 0.000 1.095 278 T CB -0.267 68.602 68.868 0.001 0.000 0.930 278 T HN 0.077 nan 8.240 nan 0.000 0.508 279 N N 2.676 121.370 118.700 -0.009 0.000 2.527 279 N HA 0.156 4.896 4.740 -0.000 0.000 0.236 279 N C 0.600 176.089 175.510 -0.033 0.000 0.999 279 N CA -0.482 52.549 53.050 -0.032 0.000 0.935 279 N CB 0.719 39.169 38.487 -0.062 0.000 1.132 279 N HN 0.404 nan 8.380 nan 0.000 0.511 280 N N 3.088 121.769 118.700 -0.032 0.000 2.443 280 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 280 N C 1.168 176.647 175.510 -0.052 0.000 1.037 280 N CA 1.260 54.281 53.050 -0.048 0.000 0.896 280 N CB -0.072 38.372 38.487 -0.073 0.000 0.959 280 N HN 0.393 nan 8.380 nan 0.000 0.442 281 A N -0.174 122.614 122.820 -0.053 0.000 2.067 281 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 281 A C 0.763 178.306 177.584 -0.068 0.000 1.156 281 A CA 0.415 52.420 52.037 -0.053 0.000 0.683 281 A CB -0.082 18.890 19.000 -0.048 0.000 0.808 281 A HN 0.067 nan 8.150 nan 0.000 0.455 282 K N 2.062 122.404 120.400 -0.097 0.000 2.276 282 K HA 0.237 4.557 4.320 -0.000 0.000 0.283 282 K C 0.268 176.795 176.600 -0.121 0.000 1.044 282 K CA 0.123 56.314 56.287 -0.161 0.000 0.944 282 K CB 0.640 32.986 32.500 -0.257 0.000 1.012 282 K HN 0.452 nan 8.250 nan 0.000 0.472 283 T N -0.105 114.381 114.554 -0.114 0.000 2.898 283 T HA 0.415 4.764 4.350 -0.000 0.000 0.301 283 T C 0.689 175.389 174.700 0.001 0.000 1.049 283 T CA -0.537 61.550 62.100 -0.022 0.000 1.095 283 T CB 0.372 69.260 68.868 0.034 0.000 0.976 283 T HN 0.382 nan 8.240 nan 0.000 0.539 284 I N 2.221 122.839 120.570 0.079 0.000 2.378 284 I HA 0.389 4.558 4.170 -0.000 0.000 0.291 284 I C -0.172 176.025 176.117 0.134 0.000 0.992 284 I CA -1.035 60.334 61.300 0.116 0.000 1.154 284 I CB 1.606 39.693 38.000 0.145 0.000 1.315 284 I HN 0.576 nan 8.210 nan 0.000 0.448 285 I N 6.977 127.644 120.570 0.161 0.000 2.337 285 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 285 I C -0.259 175.900 176.117 0.069 0.000 1.041 285 I CA -0.718 60.651 61.300 0.115 0.000 1.199 285 I CB 1.267 39.331 38.000 0.105 0.000 1.370 285 I HN 0.212 nan 8.210 nan 0.000 0.470 286 V N 5.903 125.857 119.914 0.065 0.000 2.470 286 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 286 V C 0.403 176.545 176.094 0.081 0.000 1.040 286 V CA -0.173 62.156 62.300 0.048 0.000 1.008 286 V CB 0.458 32.299 31.823 0.030 0.000 0.990 286 V HN 0.617 nan 8.190 nan 0.000 0.477 287 H N 6.110 125.140 119.070 -0.067 0.000 2.623 287 H HA 0.428 4.983 4.556 -0.000 0.000 0.299 287 H C -0.485 174.805 175.328 -0.064 0.000 1.052 287 H CA -0.799 55.198 56.048 -0.084 0.000 1.231 287 H CB 0.913 30.578 29.762 -0.162 0.000 1.389 287 H HN 0.536 nan 8.280 nan 0.000 0.469 288 L N 3.984 125.062 121.223 -0.242 0.000 2.452 288 L HA -0.017 4.323 4.340 -0.000 0.000 0.267 288 L C 1.422 178.130 176.870 -0.269 0.000 1.188 288 L CA -0.329 54.390 54.840 -0.202 0.000 0.821 288 L CB 0.490 42.466 42.059 -0.139 0.000 1.102 288 L HN 0.718 nan 8.230 nan 0.000 0.470 289 N N 0.797 119.401 118.700 -0.160 0.000 2.236 289 N HA 0.024 4.764 4.740 -0.000 0.000 0.196 289 N C -0.233 175.219 175.510 -0.097 0.000 1.114 289 N CA -0.071 52.903 53.050 -0.127 0.000 0.859 289 N CB 0.440 38.882 38.487 -0.075 0.000 0.982 289 N HN 0.534 nan 8.380 nan 0.000 0.493 290 K N 1.042 121.385 120.400 -0.096 0.000 2.652 290 K HA 0.202 4.521 4.320 -0.000 0.000 0.249 290 K C -1.037 175.529 176.600 -0.057 0.000 0.986 290 K CA -0.393 55.853 56.287 -0.069 0.000 0.867 290 K CB 1.136 33.601 32.500 -0.058 0.000 1.201 290 K HN 0.130 nan 8.250 nan 0.000 0.450 291 S N 1.723 117.394 115.700 -0.049 0.000 2.531 291 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 291 S C 0.077 174.676 174.600 -0.002 0.000 1.305 291 S CA -0.697 57.485 58.200 -0.030 0.000 1.058 291 S CB 1.196 64.373 63.200 -0.039 0.000 0.899 291 S HN 0.258 nan 8.310 nan 0.000 0.493 292 V N 3.471 123.408 119.914 0.039 0.000 2.370 292 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 292 V C 0.475 176.558 176.094 -0.019 0.000 1.029 292 V CA -0.705 61.633 62.300 0.063 0.000 0.870 292 V CB 1.072 33.044 31.823 0.249 0.000 0.984 292 V HN 1.016 nan 8.190 nan 0.000 0.451 293 E N 4.473 124.649 120.200 -0.040 0.000 2.290 293 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 293 E C -0.736 175.790 176.600 -0.123 0.000 1.035 293 E CA -0.258 56.095 56.400 -0.078 0.000 0.873 293 E CB 0.983 30.648 29.700 -0.057 0.000 1.029 293 E HN 0.683 nan 8.360 nan 0.000 0.419 294 I N 4.675 125.145 120.570 -0.167 0.000 2.377 294 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 294 I C -0.950 175.066 176.117 -0.168 0.000 0.987 294 I CA -0.676 60.499 61.300 -0.207 0.000 1.185 294 I CB 1.062 38.886 38.000 -0.293 0.000 1.341 294 I HN 0.458 nan 8.210 nan 0.000 0.455 295 N N 7.467 126.090 118.700 -0.128 0.000 2.800 295 N HA 0.307 5.046 4.740 -0.000 0.000 0.240 295 N C -1.478 173.981 175.510 -0.085 0.000 1.096 295 N CA -0.384 52.610 53.050 -0.094 0.000 0.877 295 N CB 0.457 38.915 38.487 -0.048 0.000 1.138 295 N HN 0.495 nan 8.380 nan 0.000 0.509 296 c N 1.316 119.836 118.600 -0.133 0.000 2.369 296 c HA 0.769 5.339 4.570 -0.000 0.000 0.358 296 c C 0.684 174.673 174.090 -0.168 0.000 1.274 296 c CA -0.555 55.695 56.329 -0.133 0.000 1.935 296 c CB 0.136 42.551 42.510 -0.159 0.000 2.431 296 c HN 0.677 nan 8.230 nan 0.000 0.545 297 T N 3.429 117.857 114.554 -0.210 0.000 3.105 297 T HA 0.389 4.739 4.350 -0.000 0.000 0.321 297 T C -1.146 173.380 174.700 -0.289 0.000 1.135 297 T CA -0.559 61.411 62.100 -0.217 0.000 1.053 297 T CB 0.825 69.560 68.868 -0.222 0.000 1.133 297 T HN 0.794 nan 8.240 nan 0.000 0.463 298 R N 4.957 125.425 120.500 -0.052 0.000 2.275 298 R HA 0.438 4.777 4.340 -0.000 0.000 0.326 298 R C -2.615 173.668 176.300 -0.028 0.000 0.973 298 R CA -1.963 54.115 56.100 -0.037 0.000 0.854 298 R CB 0.932 31.270 30.300 0.065 0.000 1.156 298 R HN 0.468 nan 8.270 nan 0.000 0.487 299 P HA -0.068 nan 4.420 nan 0.000 0.269 299 P C -0.637 176.684 177.300 0.035 0.000 1.211 299 P CA 0.228 63.350 63.100 0.036 0.000 0.781 299 P CB 0.526 32.293 31.700 0.111 0.000 0.877 300 S N 1.034 116.755 115.700 0.035 0.000 2.592 300 S HA 0.394 4.864 4.470 -0.000 0.000 0.305 300 S C -0.070 174.549 174.600 0.030 0.000 1.118 300 S CA -0.579 57.638 58.200 0.028 0.000 1.075 300 S CB -0.675 62.539 63.200 0.024 0.000 1.107 300 S HN 0.230 nan 8.310 nan 0.000 0.503 323 G N 0.895 109.706 108.800 0.018 0.000 2.782 323 G HA2 0.701 4.661 3.960 -0.000 0.000 0.289 323 G HA3 0.701 4.661 3.960 -0.000 0.000 0.289 323 G C -0.047 174.865 174.900 0.019 0.000 1.463 323 G CA 0.112 45.221 45.100 0.016 0.000 1.019 323 G HN 1.141 nan 8.290 nan 0.000 0.536 324 G N 0.704 109.516 108.800 0.021 0.000 2.634 324 G HA2 0.523 4.483 3.960 -0.000 0.000 0.309 324 G HA3 0.523 4.483 3.960 -0.000 0.000 0.309 324 G C -1.983 172.930 174.900 0.022 0.000 1.299 324 G CA -0.563 44.552 45.100 0.026 0.000 0.798 324 G HN 0.510 nan 8.290 nan 0.000 0.490 325 D N -0.401 120.014 120.400 0.026 0.000 2.163 325 D HA 0.404 5.043 4.640 -0.000 0.000 0.248 325 D C 1.557 177.865 176.300 0.014 0.000 1.035 325 D CA -0.727 53.283 54.000 0.016 0.000 0.872 325 D CB 1.550 42.359 40.800 0.016 0.000 1.183 325 D HN 0.445 nan 8.370 nan 0.000 0.445 326 I N 0.086 120.656 120.570 0.000 0.000 3.793 326 I HA 0.227 4.397 4.170 -0.000 0.000 0.315 326 I C 1.041 177.138 176.117 -0.034 0.000 1.275 326 I CA 0.059 61.353 61.300 -0.009 0.000 1.214 326 I CB 0.261 38.255 38.000 -0.010 0.000 1.018 326 I HN 0.111 nan 8.210 nan 0.000 0.439 327 R N 1.667 122.144 120.500 -0.038 0.000 2.373 327 R HA 0.162 4.502 4.340 -0.000 0.000 0.221 327 R C 0.059 176.322 176.300 -0.062 0.000 0.893 327 R CA -0.247 55.808 56.100 -0.075 0.000 1.049 327 R CB 0.305 30.564 30.300 -0.068 0.000 1.119 327 R HN 0.333 nan 8.270 nan 0.000 0.535 328 K N 1.065 121.461 120.400 -0.007 0.000 2.298 328 K HA 0.555 4.875 4.320 -0.000 0.000 0.280 328 K C -0.429 176.213 176.600 0.070 0.000 1.032 328 K CA -0.153 56.160 56.287 0.043 0.000 0.958 328 K CB 1.507 34.050 32.500 0.073 0.000 0.978 328 K HN -0.018 nan 8.250 nan 0.000 0.472 329 A N 2.203 125.094 122.820 0.118 0.000 2.535 329 A HA 0.829 5.149 4.320 -0.000 0.000 0.296 329 A C -1.761 175.978 177.584 0.258 0.000 1.248 329 A CA -0.800 51.303 52.037 0.110 0.000 0.686 329 A CB 0.794 19.879 19.000 0.142 0.000 1.315 329 A HN 1.034 nan 8.150 nan 0.000 0.460 330 Y N -3.542 116.864 120.300 0.177 0.000 2.620 330 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 330 Y C -1.095 174.875 175.900 0.117 0.000 1.173 330 Y CA -1.529 56.651 58.100 0.133 0.000 1.076 330 Y CB 0.388 38.896 38.460 0.080 0.000 1.336 330 Y HN 0.702 nan 8.280 nan 0.000 0.459 331 c N 1.807 120.555 118.600 0.247 0.000 2.417 331 c HA 0.605 5.175 4.570 -0.000 0.000 0.324 331 c C -0.646 173.503 174.090 0.099 0.000 1.240 331 c CA -0.596 55.801 56.329 0.114 0.000 1.632 331 c CB 1.167 43.712 42.510 0.059 0.000 2.241 331 c HN 0.809 nan 8.230 nan 0.000 0.499 332 E N 2.111 122.344 120.200 0.055 0.000 2.151 332 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 332 E C -1.225 175.335 176.600 -0.066 0.000 0.936 332 E CA -0.333 56.079 56.400 0.021 0.000 0.777 332 E CB 1.422 31.162 29.700 0.067 0.000 1.108 332 E HN 0.430 nan 8.360 nan 0.000 0.401 333 I N 2.400 122.905 120.570 -0.108 0.000 2.509 333 I HA 0.120 4.289 4.170 -0.000 0.000 0.293 333 I C -0.011 176.056 176.117 -0.083 0.000 1.020 333 I CA -0.814 60.388 61.300 -0.162 0.000 1.088 333 I CB 1.474 39.258 38.000 -0.360 0.000 1.267 333 I HN 0.361 nan 8.210 nan 0.000 0.430 334 N N 4.152 122.828 118.700 -0.039 0.000 2.406 334 N HA 0.024 4.764 4.740 -0.000 0.000 0.274 334 N C 1.256 176.798 175.510 0.053 0.000 1.249 334 N CA 0.621 53.675 53.050 0.006 0.000 0.951 334 N CB 1.112 39.607 38.487 0.013 0.000 1.241 334 N HN 0.896 nan 8.380 nan 0.000 0.485 335 G N 2.858 111.683 108.800 0.043 0.000 2.476 335 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 335 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 335 G C 1.317 176.268 174.900 0.086 0.000 1.164 335 G CA 1.342 46.490 45.100 0.081 0.000 0.768 335 G HN 0.573 nan 8.290 nan 0.000 0.560 336 T N 0.098 114.680 114.554 0.047 0.000 2.708 336 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 336 T C 2.251 176.965 174.700 0.023 0.000 1.037 336 T CA 1.629 63.744 62.100 0.025 0.000 1.146 336 T CB -0.156 68.719 68.868 0.012 0.000 0.865 336 T HN 0.395 nan 8.240 nan 0.000 0.435 337 K N -0.381 120.044 120.400 0.041 0.000 2.155 337 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 337 K C 2.221 178.857 176.600 0.061 0.000 1.052 337 K CA 0.787 57.095 56.287 0.035 0.000 0.948 337 K CB -0.099 32.424 32.500 0.037 0.000 0.728 337 K HN 0.550 nan 8.250 nan 0.000 0.448 338 W N 1.445 122.687 121.300 -0.097 0.000 2.444 338 W HA -0.105 4.554 4.660 -0.000 0.000 0.308 338 W C 1.196 177.634 176.519 -0.134 0.000 1.183 338 W CA 0.781 58.046 57.345 -0.134 0.000 1.340 338 W CB -0.327 29.034 29.460 -0.166 0.000 1.138 338 W HN 0.079 nan 8.180 nan 0.000 0.510 339 N N 1.320 119.925 118.700 -0.158 0.000 2.205 339 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 339 N C 1.732 177.093 175.510 -0.249 0.000 1.015 339 N CA 1.413 54.310 53.050 -0.255 0.000 0.862 339 N CB -0.687 37.764 38.487 -0.061 0.000 0.986 339 N HN 0.180 nan 8.380 nan 0.000 0.429 340 K N 1.309 121.608 120.400 -0.167 0.000 2.097 340 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 340 K C 1.732 178.218 176.600 -0.190 0.000 1.050 340 K CA 0.683 56.888 56.287 -0.136 0.000 0.938 340 K CB -0.127 32.324 32.500 -0.081 0.000 0.718 340 K HN -0.028 nan 8.250 nan 0.000 0.442 341 V N 1.457 121.209 119.914 -0.270 0.000 2.488 341 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 341 V C 2.322 178.157 176.094 -0.431 0.000 1.046 341 V CA 0.905 63.019 62.300 -0.311 0.000 1.053 341 V CB -0.250 31.390 31.823 -0.306 0.000 0.679 341 V HN 0.216 nan 8.190 nan 0.000 0.458 342 L N 0.320 121.145 121.223 -0.662 0.000 2.156 342 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 342 L C 2.317 179.020 176.870 -0.279 0.000 1.095 342 L CA 1.895 56.344 54.840 -0.652 0.000 0.770 342 L CB -0.782 40.703 42.059 -0.956 0.000 0.914 342 L HN 0.249 nan 8.230 nan 0.000 0.439 343 K N -0.916 119.356 120.400 -0.212 0.000 2.025 343 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 343 K C 1.981 178.537 176.600 -0.073 0.000 1.049 343 K CA 1.506 57.739 56.287 -0.091 0.000 0.933 343 K CB -0.088 32.366 32.500 -0.078 0.000 0.714 343 K HN 0.449 nan 8.250 nan 0.000 0.438 344 Q N 0.092 119.830 119.800 -0.104 0.000 2.297 344 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 344 Q C 1.969 177.932 176.000 -0.062 0.000 0.981 344 Q CA 1.248 57.004 55.803 -0.077 0.000 0.876 344 Q CB 0.098 28.781 28.738 -0.091 0.000 0.921 344 Q HN 0.177 nan 8.270 nan 0.000 0.446 345 V N 0.546 120.411 119.914 -0.083 0.000 2.488 345 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 345 V C 2.561 178.656 176.094 0.002 0.000 1.046 345 V CA 2.029 64.301 62.300 -0.047 0.000 1.053 345 V CB -0.732 31.046 31.823 -0.076 0.000 0.679 345 V HN 0.575 nan 8.190 nan 0.000 0.458 346 T N -2.103 112.469 114.554 0.031 0.000 2.915 346 T HA -0.181 4.168 4.350 -0.000 0.000 0.269 346 T C 1.644 176.351 174.700 0.012 0.000 1.071 346 T CA 1.554 63.668 62.100 0.024 0.000 1.132 346 T CB -0.190 68.713 68.868 0.059 0.000 0.878 346 T HN 0.366 nan 8.240 nan 0.000 0.479 347 E N 0.754 120.960 120.200 0.010 0.000 2.152 347 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 347 E C 2.236 178.856 176.600 0.034 0.000 0.983 347 E CA 0.672 57.080 56.400 0.015 0.000 0.818 347 E CB 0.008 29.707 29.700 -0.002 0.000 0.758 347 E HN 0.304 nan 8.360 nan 0.000 0.467 348 K N -0.198 120.228 120.400 0.042 0.000 2.243 348 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 348 K C 1.682 178.399 176.600 0.196 0.000 1.051 348 K CA 0.238 56.582 56.287 0.095 0.000 0.970 348 K CB -0.026 32.519 32.500 0.075 0.000 0.755 348 K HN 0.151 nan 8.250 nan 0.000 0.465 349 L N 1.574 122.871 121.223 0.122 0.000 2.027 349 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 349 L C 0.878 177.969 176.870 0.368 0.000 1.074 349 L CA 1.453 56.409 54.840 0.193 0.000 0.745 349 L CB -0.778 41.212 42.059 -0.115 0.000 0.898 349 L HN 0.082 nan 8.230 nan 0.000 0.433 350 K N -0.326 120.197 120.400 0.205 0.000 2.229 350 K HA -0.095 4.225 4.320 -0.000 0.000 0.250 350 K C 1.075 177.744 176.600 0.115 0.000 1.016 350 K CA 0.571 56.963 56.287 0.175 0.000 0.866 350 K CB 0.247 32.799 32.500 0.088 0.000 1.028 350 K HN 0.142 nan 8.250 nan 0.000 0.514 351 E N -0.604 119.617 120.200 0.034 0.000 4.584 351 E HA -0.373 3.977 4.350 -0.000 0.000 0.282 351 E C 0.853 177.317 176.600 -0.225 0.000 0.747 351 E CA 1.639 57.984 56.400 -0.091 0.000 1.563 351 E CB -0.850 28.779 29.700 -0.118 0.000 1.779 351 E HN 0.783 nan 8.360 nan 0.000 0.408 352 H N -2.284 116.746 119.070 -0.065 0.000 2.604 352 H HA 0.281 4.837 4.556 -0.000 0.000 0.273 352 H C 0.226 175.241 175.328 -0.522 0.000 0.971 352 H CA 0.982 56.856 56.048 -0.291 0.000 1.249 352 H CB 0.466 30.020 29.762 -0.346 0.000 1.449 352 H HN 0.052 nan 8.280 nan 0.000 0.512 353 F N 1.340 121.375 119.950 0.142 0.000 2.739 353 F HA 0.234 4.761 4.527 -0.000 0.000 0.345 353 F C 0.005 175.835 175.800 0.051 0.000 1.373 353 F CA -0.893 57.165 58.000 0.098 0.000 1.160 353 F CB -0.223 38.856 39.000 0.132 0.000 1.137 353 F HN -0.038 nan 8.300 nan 0.000 0.524 354 N N 0.334 119.103 118.700 0.114 0.000 2.247 354 N HA -0.293 4.447 4.740 -0.000 0.000 0.143 354 N C -0.167 175.390 175.510 0.079 0.000 0.842 354 N CA 0.893 53.986 53.050 0.070 0.000 0.870 354 N CB -0.493 38.033 38.487 0.065 0.000 0.818 354 N HN 0.457 nan 8.380 nan 0.000 0.695 358 T N 2.043 116.603 114.554 0.010 0.000 2.930 358 T HA 0.233 4.583 4.350 -0.000 0.000 0.306 358 T C 0.017 174.703 174.700 -0.023 0.000 1.045 358 T CA -0.043 62.055 62.100 -0.004 0.000 1.134 358 T CB 0.169 69.030 68.868 -0.011 0.000 0.961 358 T HN 0.183 nan 8.240 nan 0.000 0.545 359 I N 4.343 124.890 120.570 -0.038 0.000 2.330 359 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 359 I C 0.141 176.151 176.117 -0.177 0.000 1.001 359 I CA -0.703 60.532 61.300 -0.108 0.000 1.193 359 I CB 0.677 38.588 38.000 -0.149 0.000 1.345 359 I HN 0.524 nan 8.210 nan 0.000 0.461 360 I N 2.415 122.853 120.570 -0.221 0.000 2.689 360 I HA 0.654 4.824 4.170 -0.000 0.000 0.299 360 I C -1.369 174.579 176.117 -0.282 0.000 1.059 360 I CA -0.698 60.501 61.300 -0.169 0.000 1.055 360 I CB 2.165 40.134 38.000 -0.051 0.000 1.243 360 I HN 0.127 nan 8.210 nan 0.000 0.425 361 F N 2.719 122.734 119.950 0.108 0.000 2.507 361 F HA 0.640 5.167 4.527 -0.000 0.000 0.327 361 F C 0.135 175.967 175.800 0.054 0.000 1.068 361 F CA -0.378 57.680 58.000 0.096 0.000 0.965 361 F CB 1.749 40.844 39.000 0.158 0.000 1.192 361 F HN 0.434 nan 8.300 nan 0.000 0.476 362 Q N 2.396 122.313 119.800 0.194 0.000 2.377 362 Q HA 0.352 4.691 4.340 -0.000 0.000 0.279 362 Q C -2.802 173.224 176.000 0.044 0.000 1.049 362 Q CA -2.025 53.837 55.803 0.098 0.000 0.825 362 Q CB 2.628 31.391 28.738 0.041 0.000 1.401 362 Q HN 0.238 nan 8.270 nan 0.000 0.404 363 P HA 0.162 nan 4.420 nan 0.000 0.269 363 P C -2.461 174.845 177.300 0.010 0.000 1.215 363 P CA -1.109 62.008 63.100 0.027 0.000 0.780 363 P CB -0.534 31.200 31.700 0.056 0.000 0.898 364 P HA 0.011 nan 4.420 nan 0.000 0.266 364 P C 0.683 177.988 177.300 0.008 0.000 1.193 364 P CA 0.549 63.652 63.100 0.004 0.000 0.770 364 P CB 0.013 31.724 31.700 0.018 0.000 0.836 365 S N 0.265 115.965 115.700 -0.001 0.000 2.558 365 S HA 0.341 4.811 4.470 -0.000 0.000 0.217 365 S C 0.803 175.404 174.600 0.002 0.000 0.975 365 S CA 0.627 58.825 58.200 -0.002 0.000 0.912 365 S CB -0.255 62.937 63.200 -0.013 0.000 0.776 365 S HN 0.839 nan 8.310 nan 0.000 0.526 366 G N -0.934 107.870 108.800 0.007 0.000 2.327 366 G HA2 0.511 4.470 3.960 -0.000 0.000 0.291 366 G HA3 0.511 4.470 3.960 -0.000 0.000 0.291 366 G C -0.511 174.396 174.900 0.013 0.000 1.290 366 G CA 0.048 45.154 45.100 0.009 0.000 0.857 366 G HN 0.857 nan 8.290 nan 0.000 0.520 367 G N -1.047 107.760 108.800 0.012 0.000 2.408 367 G HA2 0.426 4.386 3.960 -0.000 0.000 0.682 367 G HA3 0.426 4.386 3.960 -0.000 0.000 0.682 367 G C -0.938 173.972 174.900 0.017 0.000 1.303 367 G CA 0.111 45.219 45.100 0.014 0.000 0.966 367 G HN 1.016 nan 8.290 nan 0.000 0.560 368 D N -0.625 119.785 120.400 0.017 0.000 2.390 368 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 368 D C 1.703 178.025 176.300 0.037 0.000 1.189 368 D CA -0.362 53.648 54.000 0.016 0.000 0.887 368 D CB 0.889 41.696 40.800 0.011 0.000 1.198 368 D HN 0.364 nan 8.370 nan 0.000 0.444 369 L N 1.569 122.816 121.223 0.040 0.000 2.191 369 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 369 L C 1.638 178.633 176.870 0.208 0.000 1.103 369 L CA 1.736 56.632 54.840 0.093 0.000 0.769 369 L CB -0.375 41.687 42.059 0.004 0.000 0.908 369 L HN 0.320 nan 8.230 nan 0.000 0.438 370 E N -1.092 119.191 120.200 0.138 0.000 2.409 370 E HA -0.078 4.271 4.350 -0.000 0.000 0.198 370 E C 2.056 178.685 176.600 0.049 0.000 1.024 370 E CA 0.780 57.175 56.400 -0.008 0.000 0.861 370 E CB 0.021 29.595 29.700 -0.210 0.000 0.788 370 E HN 0.521 nan 8.360 nan 0.000 0.521 371 I N -0.363 120.249 120.570 0.070 0.000 3.039 371 I HA -0.105 4.065 4.170 -0.000 0.000 0.270 371 I C 1.822 177.990 176.117 0.085 0.000 1.150 371 I CA 1.091 62.432 61.300 0.067 0.000 1.448 371 I CB -0.029 37.997 38.000 0.044 0.000 1.197 371 I HN 0.134 nan 8.210 nan 0.000 0.450 372 T N -0.921 113.687 114.554 0.089 0.000 3.113 372 T HA 0.126 4.475 4.350 -0.000 0.000 0.263 372 T C 0.628 175.406 174.700 0.129 0.000 1.143 372 T CA 0.511 62.664 62.100 0.090 0.000 1.090 372 T CB -0.098 68.814 68.868 0.074 0.000 0.922 372 T HN 0.073 nan 8.240 nan 0.000 0.521 373 M N 0.539 120.243 119.600 0.173 0.000 2.593 373 M HA 0.325 4.804 4.480 -0.000 0.000 0.290 373 M C -1.059 175.394 176.300 0.256 0.000 1.244 373 M CA -0.994 54.442 55.300 0.227 0.000 0.857 373 M CB 1.993 34.761 32.600 0.279 0.000 1.738 373 M HN -0.004 nan 8.290 nan 0.000 0.461 374 H N 1.492 120.674 119.070 0.187 0.000 3.160 374 H HA 0.165 4.721 4.556 -0.000 0.000 0.257 374 H C -1.289 174.192 175.328 0.255 0.000 1.140 374 H CA 0.654 56.820 56.048 0.198 0.000 1.492 374 H CB -0.279 29.588 29.762 0.175 0.000 1.529 374 H HN 0.471 nan 8.280 nan 0.000 0.490 375 H N 6.159 125.121 119.070 -0.180 0.000 2.488 375 H HA 0.431 4.987 4.556 -0.000 0.000 0.322 375 H C -1.223 173.970 175.328 -0.224 0.000 1.078 375 H CA -0.634 55.177 56.048 -0.396 0.000 1.260 375 H CB 0.001 29.476 29.762 -0.479 0.000 1.425 375 H HN 0.492 nan 8.280 nan 0.000 0.471 376 F N 1.939 121.398 119.950 -0.819 0.000 2.789 376 F HA 0.419 4.946 4.527 -0.000 0.000 0.319 376 F C -1.628 173.946 175.800 -0.376 0.000 1.168 376 F CA -1.319 56.352 58.000 -0.547 0.000 0.934 376 F CB 1.172 39.912 39.000 -0.434 0.000 1.375 376 F HN 0.460 nan 8.300 nan 0.000 0.480 377 N N 0.877 119.536 118.700 -0.069 0.000 2.399 377 N HA 0.404 5.144 4.740 -0.000 0.000 0.280 377 N C -2.020 173.445 175.510 -0.076 0.000 1.008 377 N CA -0.150 52.722 53.050 -0.296 0.000 0.894 377 N CB 1.804 39.971 38.487 -0.534 0.000 1.273 377 N HN 0.954 nan 8.380 nan 0.000 0.486 378 c N 4.245 122.772 118.600 -0.122 0.000 2.340 378 c HA 0.520 5.090 4.570 -0.000 0.000 0.323 378 c C 0.437 174.522 174.090 -0.008 0.000 1.260 378 c CA -0.349 55.972 56.329 -0.013 0.000 1.464 378 c CB -0.663 41.756 42.510 -0.151 0.000 2.156 378 c HN 0.985 nan 8.230 nan 0.000 0.476 379 R N 3.622 124.156 120.500 0.058 0.000 3.516 379 R HA -0.153 4.186 4.340 -0.000 0.000 0.271 379 R C 1.168 177.429 176.300 -0.065 0.000 1.098 379 R CA 1.612 57.748 56.100 0.060 0.000 0.732 379 R CB -1.733 28.598 30.300 0.052 0.000 1.152 379 R HN 2.170 nan 8.270 nan 0.000 0.455 380 G N -1.941 106.669 108.800 -0.317 0.000 2.205 380 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 380 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 380 G C -0.185 174.324 174.900 -0.651 0.000 0.980 380 G CA 0.377 45.133 45.100 -0.573 0.000 0.632 380 G HN 0.345 nan 8.290 nan 0.000 0.533 381 E N -0.159 119.779 120.200 -0.436 0.000 2.216 381 E HA 0.572 4.922 4.350 -0.000 0.000 0.279 381 E C -0.561 175.780 176.600 -0.431 0.000 0.997 381 E CA -0.765 55.423 56.400 -0.353 0.000 0.817 381 E CB 0.763 30.393 29.700 -0.117 0.000 1.096 381 E HN 0.151 nan 8.360 nan 0.000 0.393 382 F N 2.326 122.133 119.950 -0.238 0.000 2.390 382 F HA 0.280 4.806 4.527 -0.000 0.000 0.361 382 F C 0.223 175.895 175.800 -0.215 0.000 1.124 382 F CA -0.346 57.542 58.000 -0.187 0.000 1.149 382 F CB 0.196 39.196 39.000 0.000 0.000 1.160 382 F HN 0.300 nan 8.300 nan 0.000 0.501 383 F N 2.530 122.185 119.950 -0.492 0.000 2.397 383 F HA 0.432 4.959 4.527 -0.000 0.000 0.331 383 F C -0.547 175.011 175.800 -0.403 0.000 1.090 383 F CA -0.745 56.941 58.000 -0.523 0.000 1.065 383 F CB 1.072 39.364 39.000 -1.181 0.000 1.184 383 F HN 0.276 nan 8.300 nan 0.000 0.499 384 Y N 1.927 122.247 120.300 0.034 0.000 2.594 384 Y HA 0.316 4.866 4.550 -0.000 0.000 0.338 384 Y C -0.348 175.651 175.900 0.165 0.000 1.019 384 Y CA -0.740 57.433 58.100 0.122 0.000 1.306 384 Y CB 1.264 39.778 38.460 0.091 0.000 1.094 384 Y HN 0.503 nan 8.280 nan 0.000 0.534 385 c N 3.362 122.158 118.600 0.326 0.000 2.463 385 c HA 0.309 4.879 4.570 -0.000 0.000 0.380 385 c C 0.342 174.604 174.090 0.286 0.000 1.264 385 c CA -0.488 56.044 56.329 0.338 0.000 2.161 385 c CB 0.021 42.793 42.510 0.436 0.000 2.515 385 c HN 0.771 nan 8.230 nan 0.000 0.565 386 N N 1.786 120.619 118.700 0.222 0.000 2.462 386 N HA 0.119 4.859 4.740 -0.000 0.000 0.242 386 N C 0.738 176.345 175.510 0.161 0.000 1.010 386 N CA 0.047 53.205 53.050 0.181 0.000 0.939 386 N CB 1.130 39.703 38.487 0.143 0.000 1.127 386 N HN 0.823 nan 8.380 nan 0.000 0.509 387 T N -0.233 114.432 114.554 0.185 0.000 3.272 387 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 387 T C 1.288 176.134 174.700 0.243 0.000 1.082 387 T CA -0.009 62.205 62.100 0.191 0.000 0.968 387 T CB -0.263 68.776 68.868 0.286 0.000 1.015 387 T HN 0.265 nan 8.240 nan 0.000 0.563 388 T N 3.138 117.800 114.554 0.180 0.000 2.708 388 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 388 T C 1.865 176.668 174.700 0.173 0.000 1.037 388 T CA 1.828 64.034 62.100 0.177 0.000 1.146 388 T CB -0.269 68.672 68.868 0.123 0.000 0.865 388 T HN 0.804 nan 8.240 nan 0.000 0.435 389 Q N 0.509 120.377 119.800 0.113 0.000 2.415 389 Q HA 0.230 4.570 4.340 -0.000 0.000 0.206 389 Q C 1.816 177.844 176.000 0.047 0.000 0.946 389 Q CA 0.208 56.060 55.803 0.082 0.000 0.951 389 Q CB -0.218 28.550 28.738 0.051 0.000 1.026 389 Q HN 0.320 nan 8.270 nan 0.000 0.510 390 L N -0.361 120.880 121.223 0.030 0.000 2.249 390 L HA 0.245 4.584 4.340 -0.000 0.000 0.207 390 L C -0.043 176.747 176.870 -0.134 0.000 1.090 390 L CA 0.919 55.661 54.840 -0.164 0.000 0.802 390 L CB 0.354 42.179 42.059 -0.390 0.000 0.947 390 L HN 0.129 nan 8.230 nan 0.000 0.453 391 F N 0.601 120.615 119.950 0.107 0.000 2.387 391 F HA 0.360 4.887 4.527 -0.000 0.000 0.332 391 F C 0.289 176.152 175.800 0.104 0.000 1.174 391 F CA -0.776 57.255 58.000 0.053 0.000 1.257 391 F CB -0.339 38.638 39.000 -0.039 0.000 1.569 391 F HN -0.053 nan 8.300 nan 0.000 0.554 392 N N 1.926 120.746 118.700 0.201 0.000 2.462 392 N HA 0.112 4.851 4.740 -0.000 0.000 0.242 392 N C 0.974 176.582 175.510 0.163 0.000 1.010 392 N CA 0.052 53.203 53.050 0.167 0.000 0.939 392 N CB 0.352 38.907 38.487 0.114 0.000 1.127 392 N HN 0.253 nan 8.380 nan 0.000 0.509 393 N N 1.729 120.542 118.700 0.189 0.000 2.094 393 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 393 N C 0.970 176.546 175.510 0.109 0.000 1.023 393 N CA 1.529 54.684 53.050 0.174 0.000 0.857 393 N CB -0.157 38.419 38.487 0.149 0.000 1.013 393 N HN 0.537 nan 8.380 nan 0.000 0.426 394 T N 0.511 115.117 114.554 0.085 0.000 2.746 394 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 394 T C 2.214 176.944 174.700 0.049 0.000 1.039 394 T CA 0.981 63.116 62.100 0.059 0.000 1.142 394 T CB -0.394 68.503 68.868 0.050 0.000 0.866 394 T HN 0.353 nan 8.240 nan 0.000 0.444 395 c N 0.568 119.200 118.600 0.053 0.000 2.450 395 c HA 0.114 4.683 4.570 -0.000 0.000 0.279 395 c C 2.567 176.668 174.090 0.019 0.000 1.335 395 c CA -0.296 56.054 56.329 0.035 0.000 1.749 395 c CB -1.228 41.308 42.510 0.042 0.000 1.963 395 c HN 0.440 nan 8.230 nan 0.000 0.501 396 I N 1.327 121.919 120.570 0.036 0.000 2.226 396 I HA -0.008 4.161 4.170 -0.000 0.000 0.245 396 I C 1.772 177.901 176.117 0.021 0.000 1.100 396 I CA 1.412 62.726 61.300 0.024 0.000 1.374 396 I CB -1.065 36.999 38.000 0.107 0.000 1.057 396 I HN 0.371 nan 8.210 nan 0.000 0.413 405 E N 1.072 121.270 120.200 -0.003 0.000 2.330 405 E HA 0.153 4.503 4.350 -0.000 0.000 0.210 405 E C 0.288 176.888 176.600 -0.001 0.000 1.256 405 E CA 0.308 56.705 56.400 -0.005 0.000 1.346 405 E CB 0.526 30.217 29.700 -0.016 0.000 1.308 405 E HN 0.445 nan 8.360 nan 0.000 0.441 406 T N -0.929 113.627 114.554 0.003 0.000 2.992 406 T HA 0.135 4.484 4.350 -0.000 0.000 0.255 406 T C 0.442 175.146 174.700 0.006 0.000 0.938 406 T CA -0.514 61.588 62.100 0.003 0.000 0.895 406 T CB 0.123 68.992 68.868 0.002 0.000 1.221 406 T HN 0.138 nan 8.240 nan 0.000 0.512 407 M N 3.305 122.910 119.600 0.009 0.000 2.245 407 M HA 0.146 4.625 4.480 -0.000 0.000 0.335 407 M C 0.285 176.592 176.300 0.012 0.000 1.155 407 M CA -0.287 55.020 55.300 0.012 0.000 1.055 407 M CB 0.199 32.809 32.600 0.016 0.000 1.670 407 M HN -0.017 nan 8.290 nan 0.000 0.447 408 K N 3.222 123.629 120.400 0.011 0.000 2.484 408 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 408 K C 0.794 177.401 176.600 0.013 0.000 1.013 408 K CA 1.071 57.364 56.287 0.010 0.000 1.029 408 K CB -0.269 32.236 32.500 0.009 0.000 0.902 408 K HN 0.903 nan 8.250 nan 0.000 0.481 409 G N 2.886 111.693 108.800 0.011 0.000 2.493 409 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.206 409 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.206 409 G C 1.163 176.073 174.900 0.016 0.000 1.109 409 G CA -0.008 45.100 45.100 0.013 0.000 0.689 409 G HN 0.684 nan 8.290 nan 0.000 0.516 410 c N 1.525 120.137 118.600 0.020 0.000 2.422 410 c HA 0.164 4.734 4.570 -0.000 0.000 0.286 410 c C 1.599 175.701 174.090 0.019 0.000 1.412 410 c CA 1.061 57.405 56.329 0.024 0.000 1.786 410 c CB -1.173 41.350 42.510 0.022 0.000 1.835 410 c HN 0.583 nan 8.230 nan 0.000 0.533 411 N N 0.745 119.453 118.700 0.013 0.000 3.331 411 N HA 0.400 5.140 4.740 -0.000 0.000 0.303 411 N C 0.139 175.654 175.510 0.008 0.000 1.326 411 N CA 0.525 53.581 53.050 0.009 0.000 1.207 411 N CB -0.395 38.095 38.487 0.006 0.000 1.477 411 N HN 0.552 nan 8.380 nan 0.000 0.541 412 G N -1.058 107.748 108.800 0.010 0.000 2.588 412 G HA2 0.297 4.257 3.960 -0.000 0.000 0.281 412 G HA3 0.297 4.257 3.960 -0.000 0.000 0.281 412 G C -1.455 173.448 174.900 0.004 0.000 1.223 412 G CA -0.469 44.634 45.100 0.005 0.000 0.871 412 G HN 0.147 nan 8.290 nan 0.000 0.492 413 T N 1.041 115.593 114.554 -0.003 0.000 2.797 413 T HA 0.563 4.913 4.350 -0.000 0.000 0.279 413 T C -0.154 174.536 174.700 -0.017 0.000 0.991 413 T CA -0.077 62.017 62.100 -0.009 0.000 0.979 413 T CB 1.168 70.030 68.868 -0.010 0.000 0.943 413 T HN 0.368 nan 8.240 nan 0.000 0.444 414 I N 4.144 124.696 120.570 -0.030 0.000 2.287 414 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 414 I C 0.855 176.947 176.117 -0.042 0.000 1.069 414 I CA -0.632 60.642 61.300 -0.043 0.000 1.237 414 I CB 0.544 38.497 38.000 -0.078 0.000 1.418 414 I HN 0.627 nan 8.210 nan 0.000 0.481 415 T N 5.359 119.901 114.554 -0.020 0.000 2.728 415 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 415 T C -0.262 174.459 174.700 0.036 0.000 0.940 415 T CA -0.694 61.413 62.100 0.012 0.000 1.013 415 T CB 0.664 69.507 68.868 -0.042 0.000 0.912 415 T HN 0.287 nan 8.240 nan 0.000 0.484 416 L N 4.935 126.202 121.223 0.075 0.000 2.312 416 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 416 L C -2.262 174.707 176.870 0.165 0.000 1.070 416 L CA -2.664 52.232 54.840 0.094 0.000 0.805 416 L CB 1.155 43.259 42.059 0.074 0.000 1.174 416 L HN 0.392 nan 8.230 nan 0.000 0.434 417 P HA 0.117 nan 4.420 nan 0.000 0.274 417 P C -0.775 176.640 177.300 0.192 0.000 1.291 417 P CA -0.197 63.000 63.100 0.161 0.000 0.815 417 P CB 0.441 32.210 31.700 0.114 0.000 0.897 418 c N 4.476 123.213 118.600 0.228 0.000 2.505 418 c HA 0.767 5.336 4.570 -0.000 0.000 0.358 418 c C 0.050 174.233 174.090 0.154 0.000 1.226 418 c CA -0.219 56.253 56.329 0.239 0.000 1.900 418 c CB 1.347 44.064 42.510 0.345 0.000 2.306 418 c HN 0.594 nan 8.230 nan 0.000 0.512 419 K N 0.844 121.308 120.400 0.106 0.000 2.557 419 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 419 K C -1.763 174.769 176.600 -0.112 0.000 0.933 419 K CA -0.456 55.824 56.287 -0.011 0.000 0.820 419 K CB 0.749 33.250 32.500 0.002 0.000 1.330 419 K HN 0.583 nan 8.250 nan 0.000 0.432 420 I N 3.568 123.982 120.570 -0.261 0.000 2.308 420 I HA 0.158 4.328 4.170 -0.000 0.000 0.293 420 I C 0.029 176.068 176.117 -0.131 0.000 1.078 420 I CA -0.559 60.538 61.300 -0.337 0.000 1.292 420 I CB 0.612 38.315 38.000 -0.495 0.000 1.423 420 I HN 0.409 nan 8.210 nan 0.000 0.493 421 K N 5.739 126.124 120.400 -0.025 0.000 2.118 421 K HA 0.277 4.596 4.320 -0.000 0.000 0.264 421 K C 0.280 176.902 176.600 0.036 0.000 1.000 421 K CA -0.463 55.783 56.287 -0.068 0.000 0.929 421 K CB 1.781 34.101 32.500 -0.301 0.000 1.021 421 K HN 0.572 nan 8.250 nan 0.000 0.463 422 Q N 0.642 120.455 119.800 0.022 0.000 2.402 422 Q HA 0.198 4.538 4.340 -0.000 0.000 0.231 422 Q C 0.157 176.228 176.000 0.120 0.000 0.888 422 Q CA 0.366 56.237 55.803 0.113 0.000 0.938 422 Q CB 0.542 29.327 28.738 0.079 0.000 1.086 422 Q HN 0.500 nan 8.270 nan 0.000 0.543 423 I N 3.326 123.904 120.570 0.013 0.000 2.297 423 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 423 I C -0.223 175.861 176.117 -0.055 0.000 1.033 423 I CA -0.573 60.718 61.300 -0.015 0.000 1.253 423 I CB 0.537 38.507 38.000 -0.050 0.000 1.396 423 I HN 0.115 nan 8.210 nan 0.000 0.476 424 I N 3.368 123.922 120.570 -0.027 0.000 2.828 424 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 424 I C -0.910 175.176 176.117 -0.051 0.000 1.101 424 I CA -0.888 60.376 61.300 -0.061 0.000 1.031 424 I CB 2.206 40.096 38.000 -0.182 0.000 1.231 424 I HN 0.309 nan 8.210 nan 0.000 0.427 425 N N 6.094 124.764 118.700 -0.050 0.000 2.422 425 N HA 0.384 5.124 4.740 -0.000 0.000 0.264 425 N C -0.642 174.859 175.510 -0.014 0.000 1.063 425 N CA -0.248 52.783 53.050 -0.031 0.000 0.959 425 N CB 1.546 40.020 38.487 -0.022 0.000 1.087 425 N HN 0.638 nan 8.380 nan 0.000 0.483 426 M N 2.001 121.589 119.600 -0.021 0.000 2.239 426 M HA 0.041 4.521 4.480 -0.000 0.000 0.348 426 M C 1.539 177.824 176.300 -0.025 0.000 1.239 426 M CA -0.050 55.219 55.300 -0.052 0.000 1.114 426 M CB 0.877 33.415 32.600 -0.104 0.000 1.641 426 M HN 0.682 nan 8.290 nan 0.000 0.453 427 W N 1.800 123.086 121.300 -0.024 0.000 2.640 427 W HA -0.001 4.658 4.660 -0.000 0.000 0.268 427 W C 0.794 177.282 176.519 -0.052 0.000 1.263 427 W CA 0.215 57.529 57.345 -0.053 0.000 1.344 427 W CB -0.588 28.818 29.460 -0.091 0.000 1.093 427 W HN 0.615 nan 8.180 nan 0.000 0.603 428 Q N 1.889 121.066 119.800 -1.039 0.000 2.234 428 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 428 Q C 1.355 177.168 176.000 -0.311 0.000 0.980 428 Q CA 2.140 57.363 55.803 -0.966 0.000 0.869 428 Q CB -0.425 27.745 28.738 -0.947 0.000 0.912 428 Q HN 0.429 nan 8.270 nan 0.000 0.436 429 G N -1.845 106.839 108.800 -0.194 0.000 2.588 429 G HA2 0.345 4.305 3.960 -0.000 0.000 0.281 429 G HA3 0.345 4.305 3.960 -0.000 0.000 0.281 429 G C -1.295 173.578 174.900 -0.045 0.000 1.223 429 G CA -0.656 44.397 45.100 -0.079 0.000 0.871 429 G HN -0.130 nan 8.290 nan 0.000 0.492 430 T N 0.280 114.816 114.554 -0.030 0.000 2.767 430 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 430 T C 0.250 174.934 174.700 -0.028 0.000 0.963 430 T CA 0.737 62.825 62.100 -0.020 0.000 1.019 430 T CB 0.877 69.739 68.868 -0.009 0.000 0.923 430 T HN 2.019 nan 8.240 nan 0.000 0.468 431 G N 2.363 111.147 108.800 -0.027 0.000 2.317 431 G HA2 0.155 4.114 3.960 -0.000 0.000 0.445 431 G HA3 0.155 4.114 3.960 -0.000 0.000 0.445 431 G C -1.583 173.297 174.900 -0.033 0.000 1.486 431 G CA -1.064 44.018 45.100 -0.030 0.000 0.991 431 G HN 0.625 nan 8.290 nan 0.000 0.660 432 Q N -0.773 119.006 119.800 -0.034 0.000 2.193 432 Q HA 0.772 5.111 4.340 -0.000 0.000 0.246 432 Q C 0.069 176.043 176.000 -0.044 0.000 0.959 432 Q CA -0.277 55.505 55.803 -0.035 0.000 0.904 432 Q CB 2.056 30.772 28.738 -0.036 0.000 1.238 432 Q HN 1.489 nan 8.270 nan 0.000 0.469 433 A N 1.492 124.289 122.820 -0.038 0.000 2.488 433 A HA 0.583 4.902 4.320 -0.000 0.000 0.298 433 A C -1.445 176.091 177.584 -0.079 0.000 1.044 433 A CA -0.611 51.375 52.037 -0.086 0.000 0.693 433 A CB 1.431 20.389 19.000 -0.069 0.000 1.272 433 A HN 0.733 nan 8.150 nan 0.000 0.402 434 M N 1.891 121.382 119.600 -0.182 0.000 2.472 434 M HA 0.752 5.232 4.480 -0.000 0.000 0.331 434 M C -1.711 174.439 176.300 -0.250 0.000 1.170 434 M CA -0.368 54.875 55.300 -0.095 0.000 1.009 434 M CB 1.251 33.812 32.600 -0.064 0.000 1.672 434 M HN 0.753 nan 8.290 nan 0.000 0.453 435 Y N 0.935 121.254 120.300 0.032 0.000 2.662 435 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 435 Y C 0.082 176.004 175.900 0.036 0.000 1.066 435 Y CA -0.961 57.175 58.100 0.061 0.000 1.116 435 Y CB 1.568 40.111 38.460 0.138 0.000 1.308 435 Y HN 0.722 nan 8.280 nan 0.000 0.502 436 A N 1.744 124.693 122.820 0.213 0.000 2.371 436 A HA 0.551 4.870 4.320 -0.000 0.000 0.257 436 A C -2.546 175.093 177.584 0.092 0.000 1.089 436 A CA -1.479 50.624 52.037 0.110 0.000 0.794 436 A CB -0.506 18.544 19.000 0.083 0.000 1.029 436 A HN 0.440 nan 8.150 nan 0.000 0.488 437 P HA 0.122 nan 4.420 nan 0.000 0.269 437 P C -2.454 174.851 177.300 0.008 0.000 1.205 437 P CA -0.454 62.659 63.100 0.022 0.000 0.780 437 P CB -0.451 31.256 31.700 0.012 0.000 0.858 438 P HA 0.002 nan 4.420 nan 0.000 0.262 438 P C -0.043 177.247 177.300 -0.016 0.000 1.182 438 P CA 0.276 63.352 63.100 -0.039 0.000 0.761 438 P CB -0.138 31.520 31.700 -0.070 0.000 0.795 439 I N -0.083 120.482 120.570 -0.010 0.000 2.815 439 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 439 I C 0.370 176.489 176.117 0.005 0.000 1.209 439 I CA -0.610 60.692 61.300 0.003 0.000 1.431 439 I CB 0.095 38.100 38.000 0.008 0.000 1.351 439 I HN 0.249 nan 8.210 nan 0.000 0.585 440 D N 3.825 124.230 120.400 0.008 0.000 2.368 440 D HA 0.496 5.136 4.640 -0.000 0.000 0.240 440 D C 0.525 176.833 176.300 0.013 0.000 1.169 440 D CA 0.535 54.541 54.000 0.010 0.000 0.906 440 D CB 0.589 41.396 40.800 0.011 0.000 1.187 440 D HN 1.242 nan 8.370 nan 0.000 0.435 441 G N -0.328 108.481 108.800 0.015 0.000 2.746 441 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 441 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 441 G C -0.493 174.419 174.900 0.020 0.000 1.350 441 G CA -0.404 44.707 45.100 0.018 0.000 0.837 441 G HN 0.807 nan 8.290 nan 0.000 0.564 442 K N 0.079 120.491 120.400 0.020 0.000 2.430 442 K HA 0.277 4.596 4.320 -0.000 0.000 0.280 442 K C 0.395 177.010 176.600 0.025 0.000 1.063 442 K CA 0.029 56.327 56.287 0.020 0.000 1.071 442 K CB -0.137 32.373 32.500 0.016 0.000 0.899 442 K HN 0.387 nan 8.250 nan 0.000 0.473 443 I N 4.736 125.329 120.570 0.039 0.000 2.307 443 I HA 0.115 4.284 4.170 -0.000 0.000 0.287 443 I C -0.390 175.756 176.117 0.048 0.000 1.054 443 I CA -0.712 60.629 61.300 0.069 0.000 1.218 443 I CB 0.992 39.076 38.000 0.141 0.000 1.398 443 I HN 0.637 nan 8.210 nan 0.000 0.475 444 N N 6.147 124.850 118.700 0.005 0.000 2.238 444 N HA 0.674 5.414 4.740 -0.000 0.000 0.302 444 N C -1.236 174.237 175.510 -0.061 0.000 1.072 444 N CA -0.475 52.550 53.050 -0.041 0.000 0.792 444 N CB 1.764 40.230 38.487 -0.035 0.000 1.425 444 N HN 0.613 nan 8.380 nan 0.000 0.478 445 c N 2.070 120.604 118.600 -0.110 0.000 2.892 445 c HA 0.567 5.137 4.570 -0.000 0.000 0.360 445 c C -0.573 173.432 174.090 -0.141 0.000 1.054 445 c CA -1.267 54.995 56.329 -0.111 0.000 1.326 445 c CB -0.580 41.862 42.510 -0.113 0.000 1.806 445 c HN 0.525 nan 8.230 nan 0.000 0.490 446 V N 4.608 124.457 119.914 -0.109 0.000 2.348 446 V HA 0.729 4.848 4.120 -0.000 0.000 0.270 446 V C 0.012 176.035 176.094 -0.119 0.000 1.037 446 V CA 0.832 63.062 62.300 -0.116 0.000 0.872 446 V CB 1.175 32.950 31.823 -0.080 0.000 1.002 446 V HN 1.051 nan 8.190 nan 0.000 0.464 447 S N 5.260 120.865 115.700 -0.159 0.000 2.689 447 S HA 0.614 5.084 4.470 -0.000 0.000 0.306 447 S C -0.719 173.801 174.600 -0.132 0.000 1.104 447 S CA -0.816 57.295 58.200 -0.147 0.000 0.973 447 S CB 1.535 64.617 63.200 -0.198 0.000 1.121 447 S HN 0.829 nan 8.310 nan 0.000 0.523 448 N N 1.235 119.875 118.700 -0.101 0.000 2.421 448 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 448 N C -0.946 174.513 175.510 -0.085 0.000 1.027 448 N CA -0.341 52.660 53.050 -0.082 0.000 0.918 448 N CB 0.630 39.085 38.487 -0.052 0.000 1.152 448 N HN 0.472 nan 8.380 nan 0.000 0.485 449 I N 1.704 122.223 120.570 -0.085 0.000 2.294 449 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 449 I C 1.450 177.554 176.117 -0.020 0.000 1.098 449 I CA -0.043 61.219 61.300 -0.064 0.000 1.277 449 I CB 0.182 38.147 38.000 -0.059 0.000 1.434 449 I HN 0.613 nan 8.210 nan 0.000 0.498 450 T N 1.058 115.596 114.554 -0.027 0.000 3.037 450 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 450 T C 0.760 175.423 174.700 -0.062 0.000 1.073 450 T CA 0.134 62.200 62.100 -0.056 0.000 1.091 450 T CB 0.528 69.376 68.868 -0.032 0.000 0.935 450 T HN 0.611 nan 8.240 nan 0.000 0.488 451 G N 0.221 109.027 108.800 0.010 0.000 2.682 451 G HA2 0.686 4.646 3.960 -0.000 0.000 0.290 451 G HA3 0.686 4.646 3.960 -0.000 0.000 0.290 451 G C -1.995 172.947 174.900 0.070 0.000 1.425 451 G CA -1.076 44.053 45.100 0.048 0.000 0.807 451 G HN 0.360 nan 8.290 nan 0.000 0.482 452 I N -0.154 120.468 120.570 0.087 0.000 2.722 452 I HA 0.378 4.547 4.170 -0.000 0.000 0.295 452 I C -0.869 175.308 176.117 0.101 0.000 1.161 452 I CA -0.689 60.682 61.300 0.118 0.000 1.032 452 I CB 2.521 40.626 38.000 0.175 0.000 1.244 452 I HN 0.158 nan 8.210 nan 0.000 0.421 453 L N 6.141 127.421 121.223 0.095 0.000 2.295 453 L HA 0.653 4.992 4.340 -0.000 0.000 0.285 453 L C -0.804 176.117 176.870 0.087 0.000 1.035 453 L CA -0.525 54.364 54.840 0.083 0.000 0.806 453 L CB 1.375 43.469 42.059 0.058 0.000 1.214 453 L HN 0.358 nan 8.230 nan 0.000 0.426 454 L N 2.115 123.401 121.223 0.106 0.000 2.409 454 L HA 0.614 4.953 4.340 -0.000 0.000 0.262 454 L C -0.654 176.306 176.870 0.150 0.000 0.992 454 L CA -0.493 54.434 54.840 0.144 0.000 0.817 454 L CB 2.650 44.838 42.059 0.216 0.000 1.350 454 L HN 0.469 nan 8.230 nan 0.000 0.411 455 T N 1.488 116.118 114.554 0.128 0.000 2.815 455 T HA 0.347 4.697 4.350 -0.000 0.000 0.289 455 T C -0.420 174.268 174.700 -0.020 0.000 1.000 455 T CA -0.492 61.641 62.100 0.054 0.000 0.958 455 T CB 1.477 70.349 68.868 0.006 0.000 0.944 455 T HN 0.436 nan 8.240 nan 0.000 0.442 456 R N 2.661 123.089 120.500 -0.121 0.000 2.308 456 R HA 0.260 4.600 4.340 -0.000 0.000 0.305 456 R C -0.646 175.444 176.300 -0.350 0.000 1.053 456 R CA -0.515 55.288 56.100 -0.495 0.000 0.957 456 R CB 0.427 30.323 30.300 -0.674 0.000 1.022 456 R HN 0.495 nan 8.270 nan 0.000 0.461 457 D N 1.626 121.794 120.400 -0.386 0.000 2.360 457 D HA 0.338 4.978 4.640 -0.000 0.000 0.242 457 D C 0.154 176.319 176.300 -0.225 0.000 1.184 457 D CA 0.406 54.259 54.000 -0.245 0.000 0.930 457 D CB 1.401 42.072 40.800 -0.215 0.000 1.161 457 D HN 0.714 nan 8.370 nan 0.000 0.447 458 G N -2.518 106.194 108.800 -0.147 0.000 2.695 458 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 458 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 458 G C 0.248 175.097 174.900 -0.085 0.000 1.410 458 G CA -0.136 44.895 45.100 -0.115 0.000 0.844 458 G HN 0.669 nan 8.290 nan 0.000 0.478 459 G N -1.384 107.376 108.800 -0.067 0.000 2.905 459 G HA2 0.390 4.350 3.960 -0.000 0.000 0.196 459 G HA3 0.390 4.350 3.960 -0.000 0.000 0.196 459 G C 0.532 175.405 174.900 -0.045 0.000 1.044 459 G CA 0.865 45.934 45.100 -0.051 0.000 0.778 459 G HN 2.044 nan 8.290 nan 0.000 0.474 460 A N 0.158 122.946 122.820 -0.053 0.000 2.322 460 A HA 0.813 5.133 4.320 -0.000 0.000 0.327 460 A C 0.321 177.881 177.584 -0.041 0.000 1.134 460 A CA -0.166 51.844 52.037 -0.044 0.000 0.831 460 A CB 0.878 19.850 19.000 -0.046 0.000 1.288 460 A HN 0.257 nan 8.150 nan 0.000 0.472 461 N N 0.232 118.914 118.700 -0.031 0.000 2.383 461 N HA 0.053 4.793 4.740 -0.000 0.000 0.288 461 N C 0.094 175.588 175.510 -0.025 0.000 1.320 461 N CA -0.283 52.753 53.050 -0.024 0.000 0.941 461 N CB -0.277 38.200 38.487 -0.016 0.000 1.078 461 N HN 0.773 nan 8.380 nan 0.000 0.509 462 N N 0.313 119.004 118.700 -0.016 0.000 2.394 462 N HA -0.041 4.699 4.740 -0.000 0.000 0.288 462 N C -0.091 175.407 175.510 -0.019 0.000 1.272 462 N CA 0.068 53.110 53.050 -0.014 0.000 1.004 462 N CB -0.107 38.377 38.487 -0.005 0.000 1.393 462 N HN 0.431 nan 8.380 nan 0.000 0.488 463 T N 0.221 114.758 114.554 -0.029 0.000 3.251 463 T HA 0.167 4.517 4.350 -0.000 0.000 0.259 463 T C 0.950 175.633 174.700 -0.028 0.000 0.998 463 T CA 0.011 62.093 62.100 -0.030 0.000 0.905 463 T CB -0.323 68.520 68.868 -0.040 0.000 1.067 463 T HN 0.448 nan 8.240 nan 0.000 0.569 464 S N 1.060 116.748 115.700 -0.020 0.000 1.616 464 S HA -0.270 4.200 4.470 -0.000 0.000 0.237 464 S C 0.390 174.978 174.600 -0.020 0.000 0.811 464 S CA 1.819 60.011 58.200 -0.014 0.000 1.381 464 S CB -2.103 61.090 63.200 -0.012 0.000 1.728 464 S HN 1.013 nan 8.310 nan 0.000 0.522 465 N N 0.669 119.345 118.700 -0.041 0.000 2.725 465 N HA 0.710 5.449 4.740 -0.000 0.000 0.312 465 N C 0.532 175.975 175.510 -0.112 0.000 1.295 465 N CA -0.176 52.837 53.050 -0.062 0.000 0.914 465 N CB 0.294 38.741 38.487 -0.067 0.000 1.177 465 N HN 0.220 nan 8.380 nan 0.000 0.601 466 E N -1.575 118.519 120.200 -0.176 0.000 2.441 466 E HA 0.135 4.485 4.350 -0.000 0.000 0.207 466 E C -0.637 175.670 176.600 -0.489 0.000 0.803 466 E CA 0.450 56.638 56.400 -0.353 0.000 1.240 466 E CB 0.042 29.450 29.700 -0.487 0.000 1.233 466 E HN 0.712 nan 8.360 nan 0.000 0.590 467 T N 1.354 115.689 114.554 -0.366 0.000 0.600 467 T HA -0.198 4.152 4.350 -0.000 0.000 0.767 467 T C -0.693 173.687 174.700 -0.534 0.000 0.991 467 T CA 0.539 62.446 62.100 -0.322 0.000 4.044 467 T CB -1.103 67.626 68.868 -0.231 0.000 2.284 467 T HN 0.022 nan 8.240 nan 0.000 0.395 468 F N 2.471 122.240 119.950 -0.303 0.000 2.579 468 F HA 0.774 5.301 4.527 -0.000 0.000 0.324 468 F C 0.966 176.746 175.800 -0.035 0.000 1.058 468 F CA -1.169 56.724 58.000 -0.179 0.000 0.944 468 F CB 1.898 40.786 39.000 -0.186 0.000 1.245 468 F HN 0.339 nan 8.300 nan 0.000 0.477 469 R N 0.964 121.554 120.500 0.148 0.000 2.673 469 R HA 0.399 4.739 4.340 -0.000 0.000 0.281 469 R C -3.004 173.276 176.300 -0.033 0.000 0.991 469 R CA -2.152 53.961 56.100 0.022 0.000 0.896 469 R CB 1.963 32.254 30.300 -0.015 0.000 1.201 469 R HN 0.185 nan 8.270 nan 0.000 0.457 470 P HA 0.105 nan 4.420 nan 0.000 0.267 470 P C -0.348 176.932 177.300 -0.034 0.000 1.209 470 P CA 0.204 63.202 63.100 -0.171 0.000 0.763 470 P CB 1.160 32.681 31.700 -0.299 0.000 0.816 471 G N 1.322 110.129 108.800 0.012 0.000 3.433 471 G HA2 0.589 4.549 3.960 -0.000 0.000 0.173 471 G HA3 0.589 4.549 3.960 -0.000 0.000 0.173 471 G C 0.233 175.153 174.900 0.034 0.000 1.196 471 G CA 0.216 45.332 45.100 0.026 0.000 1.062 471 G HN 0.621 nan 8.290 nan 0.000 0.699 472 G N -1.615 107.201 108.800 0.027 0.000 2.906 472 G HA2 0.362 4.322 3.960 -0.000 0.000 0.196 472 G HA3 0.362 4.322 3.960 -0.000 0.000 0.196 472 G C 1.713 176.618 174.900 0.009 0.000 2.215 472 G CA 1.383 46.493 45.100 0.017 0.000 1.518 472 G HN 2.447 nan 8.290 nan 0.000 0.495 473 G N 0.100 108.904 108.800 0.006 0.000 2.168 473 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.263 473 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.263 473 G C 0.019 174.923 174.900 0.006 0.000 0.977 473 G CA 1.385 46.490 45.100 0.009 0.000 0.659 473 G HN 1.985 nan 8.290 nan 0.000 0.533 474 N N -1.537 117.153 118.700 -0.018 0.000 2.864 474 N HA 0.316 5.056 4.740 -0.000 0.000 0.247 474 N C 0.555 175.987 175.510 -0.130 0.000 1.071 474 N CA -0.621 52.410 53.050 -0.032 0.000 1.056 474 N CB 0.538 39.029 38.487 0.007 0.000 1.661 474 N HN -0.104 nan 8.380 nan 0.000 0.570 475 I N 3.026 123.477 120.570 -0.199 0.000 2.439 475 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 475 I C 1.943 177.639 176.117 -0.702 0.000 1.139 475 I CA 1.085 62.093 61.300 -0.487 0.000 1.438 475 I CB 0.001 37.641 38.000 -0.599 0.000 1.085 475 I HN 0.584 nan 8.210 nan 0.000 0.427 476 K N 0.323 120.520 120.400 -0.339 0.000 2.160 476 K HA -0.235 4.084 4.320 -0.000 0.000 0.206 476 K C 1.551 178.014 176.600 -0.228 0.000 1.047 476 K CA 1.655 57.823 56.287 -0.198 0.000 0.930 476 K CB -0.349 32.199 32.500 0.079 0.000 0.720 476 K HN 0.337 nan 8.250 nan 0.000 0.450 477 D N 0.714 121.008 120.400 -0.176 0.000 2.178 477 D HA -0.129 4.510 4.640 -0.000 0.000 0.201 477 D C 1.470 177.663 176.300 -0.179 0.000 0.980 477 D CA 0.990 54.942 54.000 -0.080 0.000 0.842 477 D CB -0.355 40.453 40.800 0.012 0.000 0.948 477 D HN 0.181 nan 8.370 nan 0.000 0.472 478 N N 0.117 118.561 118.700 -0.426 0.000 2.166 478 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 478 N C 1.690 177.088 175.510 -0.187 0.000 1.019 478 N CA 0.846 53.624 53.050 -0.452 0.000 0.856 478 N CB -0.520 37.441 38.487 -0.877 0.000 0.993 478 N HN 0.494 nan 8.380 nan 0.000 0.426 479 W N 1.032 122.319 121.300 -0.023 0.000 2.418 479 W HA 0.074 4.734 4.660 -0.000 0.000 0.292 479 W C 2.189 178.703 176.519 -0.010 0.000 1.213 479 W CA -0.367 56.966 57.345 -0.020 0.000 1.283 479 W CB -0.108 29.325 29.460 -0.044 0.000 1.119 479 W HN -0.036 nan 8.180 nan 0.000 0.542 480 R N 0.900 121.483 120.500 0.138 0.000 2.096 480 R HA -0.149 4.190 4.340 -0.000 0.000 0.235 480 R C 2.326 178.638 176.300 0.019 0.000 1.127 480 R CA 1.793 57.902 56.100 0.015 0.000 0.968 480 R CB -0.920 29.289 30.300 -0.150 0.000 0.861 480 R HN 0.177 nan 8.270 nan 0.000 0.440 481 S N 0.444 116.149 115.700 0.010 0.000 2.500 481 S HA -0.083 4.387 4.470 -0.000 0.000 0.239 481 S C 1.365 176.055 174.600 0.150 0.000 0.989 481 S CA 0.926 59.108 58.200 -0.030 0.000 0.951 481 S CB 0.082 63.285 63.200 0.005 0.000 0.759 481 S HN 0.254 nan 8.310 nan 0.000 0.523 482 E N 0.558 120.929 120.200 0.285 0.000 2.391 482 E HA 0.314 4.663 4.350 -0.000 0.000 0.206 482 E C 1.547 178.362 176.600 0.359 0.000 0.851 482 E CA 0.204 56.840 56.400 0.394 0.000 1.059 482 E CB -0.076 29.822 29.700 0.329 0.000 1.065 482 E HN 0.487 nan 8.360 nan 0.000 0.512 483 L N 1.760 123.141 121.223 0.264 0.000 2.592 483 L HA 0.051 4.391 4.340 -0.000 0.000 0.227 483 L C 2.092 179.025 176.870 0.104 0.000 1.127 483 L CA -0.030 54.950 54.840 0.234 0.000 0.884 483 L CB -0.403 41.735 42.059 0.131 0.000 1.065 483 L HN 0.146 nan 8.230 nan 0.000 0.457 484 Y N 1.195 121.490 120.300 -0.008 0.000 2.193 484 Y HA -0.275 4.275 4.550 -0.000 0.000 0.285 484 Y C 2.153 178.063 175.900 0.017 0.000 1.166 484 Y CA 1.444 59.502 58.100 -0.070 0.000 1.181 484 Y CB -0.894 37.458 38.460 -0.180 0.000 0.976 484 Y HN 0.203 nan 8.280 nan 0.000 0.520 485 K N -1.121 118.685 120.400 -0.990 0.000 2.444 485 K HA 0.114 4.433 4.320 -0.000 0.000 0.193 485 K C -0.953 175.276 176.600 -0.619 0.000 1.024 485 K CA -0.110 55.620 56.287 -0.928 0.000 1.077 485 K CB -0.258 31.466 32.500 -1.293 0.000 0.833 485 K HN 0.277 nan 8.250 nan 0.000 0.517 486 Y N 1.694 121.944 120.300 -0.085 0.000 2.496 486 Y HA 0.437 4.987 4.550 -0.000 0.000 0.331 486 Y C -0.272 175.699 175.900 0.119 0.000 1.140 486 Y CA -1.002 57.118 58.100 0.033 0.000 1.166 486 Y CB 1.709 40.142 38.460 -0.044 0.000 1.249 486 Y HN -0.131 nan 8.280 nan 0.000 0.479 487 K N 1.054 121.588 120.400 0.223 0.000 2.571 487 K HA 0.518 4.837 4.320 -0.000 0.000 0.252 487 K C -2.317 174.242 176.600 -0.068 0.000 0.956 487 K CA -0.483 55.809 56.287 0.009 0.000 0.822 487 K CB 1.575 33.918 32.500 -0.262 0.000 1.286 487 K HN 0.512 nan 8.250 nan 0.000 0.439 488 V N 4.776 124.653 119.914 -0.062 0.000 2.432 488 V HA 0.364 4.483 4.120 -0.000 0.000 0.275 488 V C 0.030 176.093 176.094 -0.050 0.000 1.043 488 V CA -0.514 61.753 62.300 -0.055 0.000 0.925 488 V CB 1.045 32.844 31.823 -0.040 0.000 0.985 488 V HN 0.534 nan 8.190 nan 0.000 0.466 489 V N 2.757 122.626 119.914 -0.076 0.000 2.914 489 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 489 V C -0.611 175.510 176.094 0.045 0.000 1.084 489 V CA -0.895 61.366 62.300 -0.066 0.000 0.963 489 V CB 1.887 33.496 31.823 -0.357 0.000 1.025 489 V HN 0.849 nan 8.190 nan 0.000 0.432 490 Q N 2.087 121.917 119.800 0.050 0.000 2.314 490 Q HA 0.529 4.868 4.340 -0.000 0.000 0.259 490 Q C -1.170 174.795 176.000 -0.058 0.000 0.951 490 Q CA -0.838 54.866 55.803 -0.165 0.000 0.909 490 Q CB 1.547 30.140 28.738 -0.242 0.000 1.236 490 Q HN 0.782 nan 8.270 nan 0.000 0.444 491 I N 4.904 125.420 120.570 -0.090 0.000 2.598 491 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 491 I C 0.539 176.643 176.117 -0.022 0.000 1.140 491 I CA 0.783 62.102 61.300 0.033 0.000 1.420 491 I CB 0.428 38.444 38.000 0.028 0.000 1.387 491 I HN 0.636 nan 8.210 nan 0.000 0.553 492 E N 0.000 120.214 120.200 0.024 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 492 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440