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_G 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 XXXXXXXXXX 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 0.000 176.066 176.094 -0.047 0.000 1.182 44 V CA 0.000 62.096 62.300 -0.340 0.000 1.235 44 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 45 W N 4.491 125.777 121.300 -0.023 0.000 2.826 45 W HA 0.856 5.516 4.660 -0.000 0.000 0.410 45 W C -1.439 175.069 176.519 -0.018 0.000 1.128 45 W CA -0.543 56.789 57.345 -0.022 0.000 1.176 45 W CB 0.740 30.189 29.460 -0.018 0.000 1.475 45 W HN 0.802 nan 8.180 nan 0.000 0.588 46 K N 0.106 120.718 120.400 0.355 0.000 2.551 46 K HA 0.429 4.749 4.320 -0.000 0.000 0.269 46 K C -1.365 175.363 176.600 0.213 0.000 0.949 46 K CA -0.878 55.541 56.287 0.220 0.000 0.849 46 K CB 2.100 34.665 32.500 0.109 0.000 1.411 46 K HN 0.268 nan 8.250 nan 0.000 0.432 47 D N 0.923 121.414 120.400 0.151 0.000 2.493 47 D HA 0.363 5.003 4.640 -0.000 0.000 0.240 47 D C -0.543 175.825 176.300 0.113 0.000 1.142 47 D CA 0.629 54.693 54.000 0.106 0.000 0.872 47 D CB 1.129 41.968 40.800 0.066 0.000 1.173 47 D HN 0.764 nan 8.370 nan 0.000 0.467 48 A N 2.222 125.114 122.820 0.120 0.000 2.609 48 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 48 A C -1.633 175.996 177.584 0.075 0.000 1.096 48 A CA -0.912 51.209 52.037 0.140 0.000 0.684 48 A CB 1.627 20.787 19.000 0.267 0.000 1.282 48 A HN 0.344 nan 8.150 nan 0.000 0.412 49 D N 1.017 121.438 120.400 0.035 0.000 2.549 49 D HA 0.634 5.274 4.640 -0.000 0.000 0.251 49 D C -0.662 175.561 176.300 -0.128 0.000 1.153 49 D CA 0.174 54.147 54.000 -0.045 0.000 0.861 49 D CB 1.934 42.729 40.800 -0.008 0.000 1.207 49 D HN 0.509 nan 8.370 nan 0.000 0.543 50 T N 0.052 114.434 114.554 -0.286 0.000 2.887 50 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 50 T C -0.540 174.035 174.700 -0.210 0.000 1.087 50 T CA -0.411 61.470 62.100 -0.365 0.000 1.009 50 T CB 1.238 69.511 68.868 -0.992 0.000 1.203 50 T HN 0.104 nan 8.240 nan 0.000 0.518 51 T N 3.629 118.111 114.554 -0.120 0.000 2.769 51 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 51 T C 0.098 174.805 174.700 0.011 0.000 0.931 51 T CA -0.072 62.013 62.100 -0.024 0.000 1.139 51 T CB -0.386 68.495 68.868 0.022 0.000 0.881 51 T HN 0.321 nan 8.240 nan 0.000 0.532 52 L N 3.381 124.630 121.223 0.043 0.000 2.400 52 L HA 0.748 5.088 4.340 -0.000 0.000 0.264 52 L C -0.138 176.850 176.870 0.197 0.000 1.061 52 L CA -1.248 53.641 54.840 0.081 0.000 0.799 52 L CB 0.782 42.855 42.059 0.023 0.000 1.240 52 L HN 0.628 nan 8.230 nan 0.000 0.461 53 F N -0.561 119.417 119.950 0.046 0.000 2.551 53 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 53 F C -0.043 175.713 175.800 -0.074 0.000 1.089 53 F CA -1.504 56.494 58.000 -0.003 0.000 0.915 53 F CB 0.545 39.529 39.000 -0.028 0.000 1.186 53 F HN 0.557 nan 8.300 nan 0.000 0.456 54 c N 1.878 120.410 118.600 -0.114 0.000 2.347 54 c HA 1.007 5.577 4.570 -0.000 0.000 0.366 54 c C 0.078 174.087 174.090 -0.134 0.000 1.241 54 c CA -0.010 56.088 56.329 -0.384 0.000 2.360 54 c CB 0.483 42.678 42.510 -0.525 0.000 2.290 54 c HN 1.409 nan 8.230 nan 0.000 0.587 55 A N 1.044 123.781 122.820 -0.138 0.000 2.549 55 A HA 0.948 5.268 4.320 -0.000 0.000 0.297 55 A C -0.449 177.194 177.584 0.098 0.000 1.061 55 A CA 0.260 52.298 52.037 0.001 0.000 0.690 55 A CB 1.364 20.359 19.000 -0.009 0.000 1.287 55 A HN 2.418 nan 8.150 nan 0.000 0.402 56 S N -0.018 115.737 115.700 0.092 0.000 2.587 56 S HA 0.547 5.017 4.470 -0.000 0.000 0.269 56 S C -1.476 173.170 174.600 0.077 0.000 1.154 56 S CA -0.652 57.625 58.200 0.128 0.000 0.824 56 S CB 1.452 64.697 63.200 0.074 0.000 1.118 56 S HN 0.418 nan 8.310 nan 0.000 0.462 57 D N 1.497 121.947 120.400 0.084 0.000 2.690 57 D HA 0.411 5.051 4.640 -0.000 0.000 0.236 57 D C 0.644 176.968 176.300 0.040 0.000 1.218 57 D CA 0.115 54.147 54.000 0.052 0.000 0.829 57 D CB 0.080 40.913 40.800 0.056 0.000 1.009 57 D HN 0.797 nan 8.370 nan 0.000 0.482 58 A N 0.839 123.682 122.820 0.038 0.000 2.488 58 A HA 0.108 4.428 4.320 -0.000 0.000 0.249 58 A C 0.543 178.143 177.584 0.026 0.000 1.083 58 A CA -0.051 52.005 52.037 0.032 0.000 0.768 58 A CB 0.362 19.389 19.000 0.045 0.000 1.017 58 A HN 0.022 nan 8.150 nan 0.000 0.496 59 K N 2.423 122.831 120.400 0.013 0.000 2.276 59 K HA 0.378 4.698 4.320 -0.000 0.000 0.285 59 K C 1.167 177.768 176.600 0.002 0.000 1.062 59 K CA 0.311 56.617 56.287 0.032 0.000 0.918 59 K CB 1.284 33.801 32.500 0.028 0.000 1.055 59 K HN 0.746 nan 8.250 nan 0.000 0.477 60 A N 3.131 125.990 122.820 0.065 0.000 1.933 60 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 60 A C 1.922 179.545 177.584 0.064 0.000 1.175 60 A CA 1.591 53.660 52.037 0.054 0.000 0.628 60 A CB -0.706 18.322 19.000 0.046 0.000 0.814 60 A HN 0.957 nan 8.150 nan 0.000 0.444 61 H N -0.577 118.506 119.070 0.022 0.000 2.436 61 H HA 0.048 4.604 4.556 -0.000 0.000 0.294 61 H C 0.603 175.948 175.328 0.029 0.000 1.048 61 H CA 0.922 56.984 56.048 0.023 0.000 1.353 61 H CB -0.652 29.118 29.762 0.014 0.000 1.414 61 H HN 0.412 nan 8.280 nan 0.000 0.536 62 E N 1.421 121.133 120.200 -0.814 0.000 2.568 62 E HA -0.097 4.253 4.350 -0.000 0.000 0.262 62 E C 0.841 177.318 176.600 -0.204 0.000 0.961 62 E CA 0.647 56.697 56.400 -0.583 0.000 0.945 62 E CB 0.735 30.202 29.700 -0.389 0.000 0.924 62 E HN 0.309 nan 8.360 nan 0.000 0.467 63 T N 3.212 117.692 114.554 -0.122 0.000 3.107 63 T HA -0.008 4.342 4.350 -0.000 0.000 0.249 63 T C 0.084 174.767 174.700 -0.028 0.000 1.096 63 T CA -0.146 61.928 62.100 -0.042 0.000 1.012 63 T CB -0.042 68.819 68.868 -0.011 0.000 0.977 63 T HN 0.390 nan 8.240 nan 0.000 0.527 64 E N 1.393 121.566 120.200 -0.044 0.000 2.384 64 E HA 0.044 4.394 4.350 -0.000 0.000 0.266 64 E C 1.324 177.920 176.600 -0.006 0.000 1.012 64 E CA -0.075 56.313 56.400 -0.021 0.000 0.901 64 E CB 1.262 30.940 29.700 -0.036 0.000 0.967 64 E HN 0.029 nan 8.360 nan 0.000 0.435 65 V N 5.319 125.229 119.914 -0.007 0.000 2.231 65 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 65 V C 1.772 177.826 176.094 -0.066 0.000 1.058 65 V CA 2.545 64.816 62.300 -0.049 0.000 1.022 65 V CB -0.747 31.021 31.823 -0.092 0.000 0.640 65 V HN 0.725 nan 8.190 nan 0.000 0.445 66 H N -0.002 118.994 119.070 -0.123 0.000 2.353 66 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 66 H C 2.308 177.676 175.328 0.067 0.000 1.090 66 H CA 1.805 57.822 56.048 -0.053 0.000 1.327 66 H CB -0.305 29.360 29.762 -0.162 0.000 1.383 66 H HN 0.414 nan 8.280 nan 0.000 0.508 67 N N 0.228 119.005 118.700 0.127 0.000 2.149 67 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 67 N C 1.848 177.414 175.510 0.093 0.000 1.019 67 N CA 1.249 54.347 53.050 0.080 0.000 0.857 67 N CB -0.099 38.386 38.487 -0.003 0.000 0.997 67 N HN 0.165 nan 8.380 nan 0.000 0.426 68 V N -0.293 119.671 119.914 0.083 0.000 2.626 68 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 68 V C 1.855 178.012 176.094 0.104 0.000 1.067 68 V CA 1.131 63.476 62.300 0.075 0.000 1.081 68 V CB -0.451 31.387 31.823 0.025 0.000 0.686 68 V HN 0.435 nan 8.190 nan 0.000 0.468 69 W N 0.761 122.041 121.300 -0.033 0.000 2.481 69 W HA 0.109 4.769 4.660 -0.000 0.000 0.293 69 W C 2.371 178.913 176.519 0.039 0.000 1.201 69 W CA 1.166 58.496 57.345 -0.025 0.000 1.328 69 W CB -0.143 29.291 29.460 -0.043 0.000 1.112 69 W HN 0.118 nan 8.180 nan 0.000 0.546 70 A N -0.184 122.750 122.820 0.191 0.000 1.969 70 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 70 A C 1.830 179.359 177.584 -0.093 0.000 1.169 70 A CA 2.133 54.157 52.037 -0.022 0.000 0.635 70 A CB -1.302 17.796 19.000 0.163 0.000 0.810 70 A HN 0.280 nan 8.150 nan 0.000 0.445 71 T N -0.588 113.978 114.554 0.020 0.000 2.699 71 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 71 T C 1.687 176.355 174.700 -0.054 0.000 1.036 71 T CA 2.230 64.347 62.100 0.029 0.000 1.147 71 T CB -0.361 68.592 68.868 0.141 0.000 0.862 71 T HN 0.740 nan 8.240 nan 0.000 0.446 72 H N -0.313 118.626 119.070 -0.218 0.000 2.520 72 H HA 0.529 5.085 4.556 -0.000 0.000 0.279 72 H C 2.116 177.245 175.328 -0.332 0.000 0.990 72 H CA 0.641 56.549 56.048 -0.232 0.000 1.288 72 H CB -0.099 29.540 29.762 -0.204 0.000 1.446 72 H HN 0.369 nan 8.280 nan 0.000 0.538 73 A N -0.533 122.026 122.820 -0.435 0.000 2.014 73 A HA 0.172 4.492 4.320 -0.000 0.000 0.210 73 A C 0.900 178.259 177.584 -0.374 0.000 1.188 73 A CA 0.244 51.919 52.037 -0.603 0.000 0.731 73 A CB -0.034 18.076 19.000 -1.484 0.000 0.858 73 A HN 0.327 nan 8.150 nan 0.000 0.464 74 c N -0.532 117.891 118.600 -0.296 0.000 2.486 74 c HA 0.686 5.256 4.570 -0.000 0.000 0.348 74 c C 0.305 174.353 174.090 -0.070 0.000 1.203 74 c CA -0.636 55.611 56.329 -0.137 0.000 1.911 74 c CB 1.271 43.719 42.510 -0.103 0.000 2.340 74 c HN 0.517 nan 8.230 nan 0.000 0.511 75 V N -0.673 119.242 119.914 0.002 0.000 2.850 75 V HA 0.624 4.744 4.120 -0.000 0.000 0.315 75 V C -2.791 173.310 176.094 0.011 0.000 1.064 75 V CA -2.362 59.940 62.300 0.003 0.000 0.979 75 V CB 0.559 32.399 31.823 0.028 0.000 1.039 75 V HN 0.740 nan 8.190 nan 0.000 0.452 76 P HA 0.128 nan 4.420 nan 0.000 0.267 76 P C 0.001 177.292 177.300 -0.016 0.000 1.201 76 P CA 0.389 63.484 63.100 -0.008 0.000 0.775 76 P CB 0.068 31.759 31.700 -0.015 0.000 0.854 77 T N 1.450 115.980 114.554 -0.041 0.000 2.907 77 T HA 0.062 4.412 4.350 -0.000 0.000 0.298 77 T C 0.098 174.744 174.700 -0.091 0.000 1.017 77 T CA -0.014 62.017 62.100 -0.115 0.000 1.118 77 T CB -0.087 68.677 68.868 -0.174 0.000 0.948 77 T HN 0.374 nan 8.240 nan 0.000 0.531 78 D N 3.212 123.549 120.400 -0.105 0.000 2.382 78 D HA 0.131 4.771 4.640 -0.000 0.000 0.259 78 D C -1.279 174.983 176.300 -0.065 0.000 1.224 78 D CA -1.911 52.052 54.000 -0.063 0.000 0.894 78 D CB 1.087 41.858 40.800 -0.049 0.000 1.127 78 D HN 0.147 nan 8.370 nan 0.000 0.487 79 P HA -0.073 nan 4.420 nan 0.000 0.217 79 P C -0.075 177.211 177.300 -0.024 0.000 1.150 79 P CA 0.771 63.853 63.100 -0.030 0.000 0.832 79 P CB 0.225 31.913 31.700 -0.019 0.000 0.787 80 N N -0.568 118.120 118.700 -0.019 0.000 2.898 80 N HA 0.225 4.965 4.740 -0.000 0.000 0.245 80 N C -2.776 172.729 175.510 -0.010 0.000 1.185 80 N CA -2.463 50.581 53.050 -0.011 0.000 0.879 80 N CB 0.026 38.510 38.487 -0.005 0.000 1.157 80 N HN -0.134 nan 8.380 nan 0.000 0.503 81 P HA 0.038 nan 4.420 nan 0.000 0.265 81 P C -0.705 176.599 177.300 0.008 0.000 1.222 81 P CA 0.027 63.123 63.100 -0.006 0.000 0.767 81 P CB 0.461 32.160 31.700 -0.001 0.000 0.801 82 Q N 2.707 122.513 119.800 0.010 0.000 2.566 82 Q HA 0.102 4.442 4.340 -0.000 0.000 0.221 82 Q C -0.333 175.681 176.000 0.023 0.000 1.195 82 Q CA -0.047 55.766 55.803 0.017 0.000 0.967 82 Q CB -0.053 28.695 28.738 0.016 0.000 1.337 82 Q HN 0.341 nan 8.270 nan 0.000 0.553 83 E N 4.499 124.717 120.200 0.030 0.000 2.001 83 E HA 0.219 4.569 4.350 -0.000 0.000 0.279 83 E C -0.880 175.748 176.600 0.047 0.000 1.045 83 E CA -0.301 56.122 56.400 0.038 0.000 0.833 83 E CB 0.428 30.155 29.700 0.044 0.000 1.077 83 E HN 0.632 nan 8.360 nan 0.000 0.397 84 I N 5.339 125.934 120.570 0.041 0.000 2.306 84 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 84 I C 0.655 176.814 176.117 0.070 0.000 1.036 84 I CA -0.732 60.602 61.300 0.056 0.000 1.221 84 I CB 0.565 38.588 38.000 0.037 0.000 1.385 84 I HN 0.550 nan 8.210 nan 0.000 0.472 85 H N 7.580 126.659 119.070 0.015 0.000 2.871 85 H HA 0.234 4.790 4.556 -0.000 0.000 0.355 85 H C -1.114 174.235 175.328 0.037 0.000 1.092 85 H CA 0.295 56.355 56.048 0.019 0.000 1.420 85 H CB 0.986 30.757 29.762 0.016 0.000 1.400 85 H HN 0.477 nan 8.280 nan 0.000 0.604 86 L N 4.876 125.723 121.223 -0.627 0.000 2.305 86 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 86 L C 0.228 176.897 176.870 -0.334 0.000 1.013 86 L CA -0.601 54.064 54.840 -0.292 0.000 0.819 86 L CB 1.624 43.620 42.059 -0.104 0.000 1.227 86 L HN 0.592 nan 8.230 nan 0.000 0.417 87 E N 3.312 123.520 120.200 0.013 0.000 2.316 87 E HA 0.103 4.453 4.350 -0.000 0.000 0.275 87 E C -0.348 176.297 176.600 0.074 0.000 1.029 87 E CA -0.443 56.037 56.400 0.134 0.000 0.871 87 E CB 0.342 30.131 29.700 0.147 0.000 1.022 87 E HN 0.441 nan 8.360 nan 0.000 0.418 88 N N 0.523 119.275 118.700 0.088 0.000 2.714 88 N HA -0.175 4.565 4.740 -0.000 0.000 0.253 88 N C -1.315 174.218 175.510 0.039 0.000 1.024 88 N CA 0.549 53.633 53.050 0.056 0.000 0.726 88 N CB -1.041 37.472 38.487 0.043 0.000 0.908 88 N HN 0.250 nan 8.380 nan 0.000 0.542 89 V N -0.509 119.429 119.914 0.040 0.000 2.735 89 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 89 V C -0.294 175.839 176.094 0.064 0.000 1.061 89 V CA -0.181 62.153 62.300 0.058 0.000 0.913 89 V CB 2.418 34.308 31.823 0.111 0.000 1.005 89 V HN 0.328 nan 8.190 nan 0.000 0.428 90 T N 5.380 119.975 114.554 0.067 0.000 3.008 90 T HA 0.484 4.834 4.350 -0.000 0.000 0.328 90 T C -0.937 173.805 174.700 0.071 0.000 1.020 90 T CA -0.503 61.640 62.100 0.071 0.000 1.043 90 T CB 0.650 69.550 68.868 0.053 0.000 1.010 90 T HN 0.771 nan 8.240 nan 0.000 0.466 91 E N 3.374 123.626 120.200 0.085 0.000 2.212 91 E HA 0.452 4.802 4.350 -0.000 0.000 0.270 91 E C -0.510 176.041 176.600 -0.081 0.000 0.956 91 E CA -0.875 55.506 56.400 -0.031 0.000 0.825 91 E CB 1.362 30.968 29.700 -0.156 0.000 1.167 91 E HN 0.596 nan 8.360 nan 0.000 0.400 92 N N 0.902 119.513 118.700 -0.148 0.000 2.455 92 N HA 0.354 5.094 4.740 -0.000 0.000 0.280 92 N C -1.050 174.330 175.510 -0.217 0.000 1.055 92 N CA -0.086 52.943 53.050 -0.035 0.000 0.961 92 N CB 0.470 38.979 38.487 0.035 0.000 1.121 92 N HN 0.200 nan 8.380 nan 0.000 0.476 93 F N 0.450 120.504 119.950 0.172 0.000 2.522 93 F HA 0.446 4.973 4.527 -0.000 0.000 0.324 93 F C 0.595 176.550 175.800 0.258 0.000 1.077 93 F CA -0.920 57.207 58.000 0.212 0.000 0.944 93 F CB 1.468 40.617 39.000 0.248 0.000 1.175 93 F HN 0.276 nan 8.300 nan 0.000 0.468 94 N N 3.249 122.164 118.700 0.358 0.000 2.727 94 N HA 0.104 4.844 4.740 -0.000 0.000 0.252 94 N C 0.666 176.292 175.510 0.193 0.000 1.283 94 N CA -0.195 53.018 53.050 0.272 0.000 0.782 94 N CB 0.792 39.410 38.487 0.218 0.000 1.199 94 N HN 0.889 nan 8.380 nan 0.000 0.520 95 M N 1.217 120.868 119.600 0.086 0.000 2.192 95 M HA -0.165 4.315 4.480 -0.000 0.000 0.256 95 M C 0.195 176.341 176.300 -0.257 0.000 1.076 95 M CA 2.003 57.204 55.300 -0.166 0.000 1.075 95 M CB 0.007 32.327 32.600 -0.466 0.000 1.368 95 M HN 0.454 nan 8.290 nan 0.000 0.406 96 W N 0.465 121.819 121.300 0.091 0.000 2.863 96 W HA 0.128 4.788 4.660 0.000 0.000 0.258 96 W C 0.744 177.302 176.519 0.066 0.000 1.298 96 W CA -0.218 57.166 57.345 0.064 0.000 1.451 96 W CB 0.330 29.814 29.460 0.040 0.000 1.107 96 W HN -0.050 nan 8.180 nan 0.000 0.641 97 K N 1.153 121.702 120.400 0.248 0.000 3.174 97 K HA 0.166 4.486 4.320 -0.000 0.000 0.207 97 K C -0.778 175.896 176.600 0.125 0.000 1.190 97 K CA -0.150 56.240 56.287 0.172 0.000 1.054 97 K CB -0.040 32.554 32.500 0.156 0.000 1.154 97 K HN -0.106 nan 8.250 nan 0.000 0.495 98 N N 1.435 120.199 118.700 0.106 0.000 2.518 98 N HA 0.079 4.819 4.740 -0.000 0.000 0.254 98 N C 0.609 176.148 175.510 0.049 0.000 0.979 98 N CA -0.174 52.923 53.050 0.078 0.000 0.930 98 N CB 0.698 39.232 38.487 0.078 0.000 1.152 98 N HN 0.178 nan 8.380 nan 0.000 0.505 99 N N 3.747 122.468 118.700 0.035 0.000 2.334 99 N HA -0.167 4.573 4.740 -0.000 0.000 0.187 99 N C 1.090 176.584 175.510 -0.027 0.000 1.016 99 N CA 0.973 54.031 53.050 0.013 0.000 0.879 99 N CB 0.144 38.634 38.487 0.005 0.000 0.965 99 N HN 0.611 nan 8.380 nan 0.000 0.438 100 M N 0.050 119.618 119.600 -0.053 0.000 2.202 100 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 100 M C 2.074 178.266 176.300 -0.181 0.000 1.063 100 M CA 1.057 56.268 55.300 -0.148 0.000 1.097 100 M CB -0.058 32.452 32.600 -0.151 0.000 1.382 100 M HN 0.017 nan 8.290 nan 0.000 0.413 101 V N 0.266 120.147 119.914 -0.056 0.000 2.358 101 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 101 V C 2.321 178.450 176.094 0.058 0.000 1.047 101 V CA 1.625 63.943 62.300 0.030 0.000 1.035 101 V CB -0.716 31.170 31.823 0.106 0.000 0.658 101 V HN 0.419 nan 8.190 nan 0.000 0.452 102 E N 0.308 120.536 120.200 0.046 0.000 2.085 102 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 102 E C 2.190 178.810 176.600 0.033 0.000 0.994 102 E CA 1.425 57.864 56.400 0.065 0.000 0.801 102 E CB -0.372 29.360 29.700 0.053 0.000 0.743 102 E HN 0.706 nan 8.360 nan 0.000 0.453 103 Q N 0.069 119.848 119.800 -0.035 0.000 2.079 103 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 103 Q C 2.267 178.232 176.000 -0.059 0.000 0.974 103 Q CA 1.367 57.149 55.803 -0.035 0.000 0.840 103 Q CB -0.249 28.451 28.738 -0.065 0.000 0.898 103 Q HN 0.246 nan 8.270 nan 0.000 0.430 104 M N 0.398 119.845 119.600 -0.256 0.000 2.159 104 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 104 M C 2.109 178.265 176.300 -0.239 0.000 1.063 104 M CA 1.406 56.503 55.300 -0.339 0.000 1.110 104 M CB 0.097 32.286 32.600 -0.684 0.000 1.374 104 M HN 0.027 nan 8.290 nan 0.000 0.411 105 Q N 0.700 120.484 119.800 -0.026 0.000 1.975 105 Q HA -0.282 4.058 4.340 -0.000 0.000 0.205 105 Q C 2.016 178.114 176.000 0.163 0.000 0.990 105 Q CA 2.482 58.427 55.803 0.237 0.000 0.845 105 Q CB -0.625 28.309 28.738 0.326 0.000 0.913 105 Q HN 0.748 nan 8.270 nan 0.000 0.420 106 E N 0.072 120.340 120.200 0.114 0.000 2.171 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 106 E C 1.220 177.880 176.600 0.099 0.000 0.997 106 E CA 1.417 57.877 56.400 0.100 0.000 0.810 106 E CB 0.151 29.909 29.700 0.096 0.000 0.738 106 E HN 0.265 nan 8.360 nan 0.000 0.467 107 D N -0.316 120.142 120.400 0.098 0.000 2.077 107 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 107 D C 2.060 178.256 176.300 -0.173 0.000 0.986 107 D CA 1.336 55.391 54.000 0.091 0.000 0.829 107 D CB -0.396 40.531 40.800 0.211 0.000 0.983 107 D HN 0.073 nan 8.370 nan 0.000 0.453 108 V N 1.407 121.243 119.914 -0.130 0.000 2.282 108 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 108 V C 2.531 178.691 176.094 0.110 0.000 1.057 108 V CA 1.243 63.523 62.300 -0.034 0.000 1.032 108 V CB -0.487 31.402 31.823 0.111 0.000 0.645 108 V HN 0.228 nan 8.190 nan 0.000 0.447 109 I N 0.090 120.723 120.570 0.105 0.000 2.208 109 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 109 I C 2.744 178.847 176.117 -0.024 0.000 1.097 109 I CA 2.006 63.264 61.300 -0.070 0.000 1.363 109 I CB -0.519 37.425 38.000 -0.093 0.000 1.051 109 I HN 0.374 nan 8.210 nan 0.000 0.413 110 S N 0.965 116.662 115.700 -0.005 0.000 2.368 110 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 110 S C 2.089 176.652 174.600 -0.061 0.000 1.030 110 S CA 1.312 59.537 58.200 0.042 0.000 0.999 110 S CB -0.368 62.948 63.200 0.193 0.000 0.844 110 S HN 0.408 nan 8.310 nan 0.000 0.459 111 L N -0.379 120.608 121.223 -0.392 0.000 1.970 111 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 111 L C 2.187 179.014 176.870 -0.070 0.000 1.071 111 L CA 2.050 56.530 54.840 -0.601 0.000 0.751 111 L CB -0.452 41.126 42.059 -0.802 0.000 0.889 111 L HN 0.467 nan 8.230 nan 0.000 0.432 112 W N 0.591 121.815 121.300 -0.127 0.000 2.363 112 W HA -0.178 4.482 4.660 0.000 0.000 0.296 112 W C 2.343 178.862 176.519 -0.001 0.000 1.212 112 W CA 1.147 58.506 57.345 0.024 0.000 1.260 112 W CB -0.707 28.835 29.460 0.136 0.000 1.131 112 W HN 0.277 nan 8.180 nan 0.000 0.530 113 D N -0.661 119.840 120.400 0.168 0.000 2.144 113 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 113 D C 1.691 178.039 176.300 0.080 0.000 0.984 113 D CA 1.547 55.601 54.000 0.090 0.000 0.834 113 D CB -0.552 40.275 40.800 0.045 0.000 0.955 113 D HN 0.415 nan 8.370 nan 0.000 0.465 114 Q N -0.815 119.032 119.800 0.079 0.000 2.225 114 Q HA 0.397 4.737 4.340 -0.000 0.000 0.259 114 Q C 0.438 176.468 176.000 0.050 0.000 0.872 114 Q CA -0.092 55.753 55.803 0.071 0.000 1.042 114 Q CB 1.080 29.878 28.738 0.100 0.000 1.142 114 Q HN -0.109 nan 8.270 nan 0.000 0.463 115 S N -0.187 115.533 115.700 0.033 0.000 3.472 115 S HA 0.256 4.726 4.470 -0.000 0.000 0.247 115 S C 0.340 174.948 174.600 0.014 0.000 1.084 115 S CA -0.415 57.780 58.200 -0.008 0.000 0.795 115 S CB 0.367 63.504 63.200 -0.106 0.000 0.892 115 S HN 0.299 nan 8.310 nan 0.000 0.513 116 L N 3.003 124.244 121.223 0.030 0.000 2.455 116 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 116 L C -0.343 176.635 176.870 0.180 0.000 1.174 116 L CA 0.474 55.387 54.840 0.123 0.000 0.869 116 L CB 0.211 42.406 42.059 0.225 0.000 1.130 116 L HN 0.347 nan 8.230 nan 0.000 0.474 117 Q N 5.036 124.956 119.800 0.202 0.000 2.523 117 Q HA 0.331 4.671 4.340 -0.000 0.000 0.251 117 Q C -2.366 173.661 176.000 0.045 0.000 1.033 117 Q CA -1.891 53.975 55.803 0.106 0.000 0.746 117 Q CB 1.555 30.333 28.738 0.068 0.000 1.189 117 Q HN 0.363 nan 8.270 nan 0.000 0.508 118 P HA 0.052 nan 4.420 nan 0.000 0.275 118 P C 0.037 177.175 177.300 -0.271 0.000 1.228 118 P CA -0.314 62.447 63.100 -0.566 0.000 0.786 118 P CB 0.953 32.305 31.700 -0.580 0.000 0.927 119 c N 1.531 119.981 118.600 -0.251 0.000 2.446 119 c HA 0.153 4.723 4.570 -0.000 0.000 0.279 119 c C 1.209 175.230 174.090 -0.115 0.000 1.366 119 c CA 0.379 56.634 56.329 -0.123 0.000 1.763 119 c CB -0.498 41.965 42.510 -0.077 0.000 1.929 119 c HN 0.448 nan 8.230 nan 0.000 0.509 120 V N 0.356 120.176 119.914 -0.156 0.000 3.000 120 V HA 0.497 4.617 4.120 -0.000 0.000 0.300 120 V C -1.604 174.409 176.094 -0.135 0.000 1.251 120 V CA -0.557 61.674 62.300 -0.115 0.000 0.972 120 V CB 1.950 33.724 31.823 -0.080 0.000 1.065 120 V HN 0.256 nan 8.190 nan 0.000 0.431 121 K N 6.704 127.046 120.400 -0.097 0.000 2.626 121 K HA 0.498 4.818 4.320 -0.000 0.000 0.223 121 K C -1.482 175.084 176.600 -0.057 0.000 0.992 121 K CA -0.584 55.651 56.287 -0.086 0.000 1.024 121 K CB 0.998 33.451 32.500 -0.078 0.000 1.225 121 K HN 0.754 nan 8.250 nan 0.000 0.498 122 L N 3.634 124.825 121.223 -0.052 0.000 2.312 122 L HA 0.182 4.522 4.340 -0.000 0.000 0.287 122 L C 0.324 177.174 176.870 -0.033 0.000 1.091 122 L CA -0.262 54.555 54.840 -0.039 0.000 0.846 122 L CB 0.995 43.032 42.059 -0.036 0.000 1.219 122 L HN 0.485 nan 8.230 nan 0.000 0.439 123 T N 2.791 117.327 114.554 -0.030 0.000 2.977 123 T HA 0.629 4.979 4.350 -0.000 0.000 0.346 123 T C 0.202 174.889 174.700 -0.021 0.000 1.140 123 T CA 0.368 62.452 62.100 -0.026 0.000 1.040 123 T CB 0.377 69.228 68.868 -0.027 0.000 1.046 123 T HN 0.958 nan 8.240 nan 0.000 0.494 199 S N -0.169 115.522 115.700 -0.016 0.000 2.687 199 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 199 S C -0.645 173.942 174.600 -0.021 0.000 1.170 199 S CA -0.265 57.925 58.200 -0.016 0.000 1.008 199 S CB 1.930 65.121 63.200 -0.016 0.000 1.026 199 S HN 1.216 nan 8.310 nan 0.000 0.541 200 V N 4.016 123.918 119.914 -0.021 0.000 2.653 200 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 200 V C -1.970 174.108 176.094 -0.026 0.000 1.097 200 V CA -0.590 61.694 62.300 -0.026 0.000 0.908 200 V CB 1.282 33.090 31.823 -0.025 0.000 1.024 200 V HN 0.828 nan 8.190 nan 0.000 0.435 201 I N 7.049 127.599 120.570 -0.033 0.000 2.362 201 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 201 I C 0.143 176.236 176.117 -0.040 0.000 0.994 201 I CA -0.055 61.226 61.300 -0.032 0.000 1.158 201 I CB 1.782 39.763 38.000 -0.031 0.000 1.315 201 I HN 0.522 nan 8.210 nan 0.000 0.451 202 K N 7.264 127.645 120.400 -0.033 0.000 2.274 202 K HA 0.610 4.930 4.320 -0.000 0.000 0.262 202 K C -0.634 175.949 176.600 -0.029 0.000 0.961 202 K CA -0.748 55.518 56.287 -0.036 0.000 0.833 202 K CB 1.875 34.357 32.500 -0.029 0.000 1.102 202 K HN 0.655 nan 8.250 nan 0.000 0.436 203 Q N 0.792 120.571 119.800 -0.034 0.000 2.991 203 Q HA 0.692 5.032 4.340 -0.000 0.000 0.322 203 Q C -1.036 174.952 176.000 -0.020 0.000 0.978 203 Q CA -1.267 54.522 55.803 -0.023 0.000 0.787 203 Q CB 0.925 29.650 28.738 -0.021 0.000 1.492 203 Q HN 0.487 nan 8.270 nan 0.000 0.498 204 A N -0.020 122.794 122.820 -0.009 0.000 2.407 204 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 204 A C -0.174 177.411 177.584 0.001 0.000 1.082 204 A CA -0.273 51.763 52.037 -0.002 0.000 0.785 204 A CB 0.349 19.353 19.000 0.006 0.000 1.020 204 A HN 0.713 nan 8.150 nan 0.000 0.489 205 c N 4.449 123.054 118.600 0.009 0.000 2.987 205 c HA 0.508 5.078 4.570 -0.000 0.000 0.262 205 c C -2.442 171.675 174.090 0.045 0.000 1.531 205 c CA -1.810 54.533 56.329 0.024 0.000 1.571 205 c CB -1.474 41.044 42.510 0.013 0.000 2.381 205 c HN 0.723 nan 8.230 nan 0.000 0.519 206 P HA 0.342 nan 4.420 nan 0.000 0.279 206 P C -0.461 176.871 177.300 0.053 0.000 1.239 206 P CA -0.030 63.095 63.100 0.041 0.000 0.789 206 P CB 0.671 32.390 31.700 0.032 0.000 0.933 207 K N 1.944 122.371 120.400 0.045 0.000 2.380 207 K HA 0.340 4.660 4.320 -0.000 0.000 0.267 207 K C 0.435 177.053 176.600 0.031 0.000 0.990 207 K CA 0.131 56.441 56.287 0.038 0.000 0.946 207 K CB -0.156 32.360 32.500 0.027 0.000 0.937 207 K HN 0.516 nan 8.250 nan 0.000 0.491 208 I N -2.936 117.648 120.570 0.023 0.000 2.934 208 I HA 0.458 4.628 4.170 -0.000 0.000 0.306 208 I C -0.509 175.634 176.117 0.044 0.000 1.110 208 I CA -0.904 60.415 61.300 0.031 0.000 1.019 208 I CB 2.405 40.426 38.000 0.036 0.000 1.227 208 I HN 0.316 nan 8.210 nan 0.000 0.434 209 S N 3.564 119.294 115.700 0.050 0.000 2.439 209 S HA 0.490 4.960 4.470 -0.000 0.000 0.282 209 S C -1.062 173.603 174.600 0.108 0.000 1.170 209 S CA -0.262 57.972 58.200 0.057 0.000 1.054 209 S CB -0.226 62.987 63.200 0.023 0.000 0.956 209 S HN 0.463 nan 8.310 nan 0.000 0.490 210 F N 4.781 124.698 119.950 -0.055 0.000 2.496 210 F HA 0.535 5.062 4.527 -0.000 0.000 0.341 210 F C -0.725 175.053 175.800 -0.038 0.000 1.134 210 F CA -0.582 57.392 58.000 -0.044 0.000 0.968 210 F CB 1.416 40.329 39.000 -0.145 0.000 1.205 210 F HN 0.542 nan 8.300 nan 0.000 0.436 211 D N 7.839 128.015 120.400 -0.373 0.000 2.419 211 D HA 0.287 4.927 4.640 -0.000 0.000 0.219 211 D C -3.014 172.896 176.300 -0.649 0.000 1.349 211 D CA -1.566 52.211 54.000 -0.372 0.000 0.964 211 D CB 2.185 42.885 40.800 -0.166 0.000 1.463 211 D HN 0.047 nan 8.370 nan 0.000 0.573 212 P HA 0.218 nan 4.420 nan 0.000 0.264 212 P C -0.206 176.780 177.300 -0.522 0.000 1.193 212 P CA -0.094 62.298 63.100 -1.180 0.000 0.763 212 P CB 0.358 31.675 31.700 -0.639 0.000 0.810 213 I N 1.425 121.766 120.570 -0.382 0.000 2.577 213 I HA 0.649 4.819 4.170 -0.000 0.000 0.305 213 I C -2.609 173.436 176.117 -0.120 0.000 0.986 213 I CA -3.511 57.692 61.300 -0.162 0.000 1.189 213 I CB 1.662 39.621 38.000 -0.069 0.000 1.355 213 I HN 0.059 nan 8.210 nan 0.000 0.476 214 P HA 0.260 nan 4.420 nan 0.000 0.267 214 P C -0.958 176.200 177.300 -0.237 0.000 1.205 214 P CA 0.261 63.262 63.100 -0.166 0.000 0.765 214 P CB 0.527 32.139 31.700 -0.147 0.000 0.828 215 I N 3.961 124.348 120.570 -0.305 0.000 2.433 215 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 215 I C 0.364 176.191 176.117 -0.484 0.000 1.001 215 I CA -0.460 60.655 61.300 -0.309 0.000 1.119 215 I CB 0.904 38.794 38.000 -0.185 0.000 1.289 215 I HN 0.353 nan 8.210 nan 0.000 0.438 216 H N 5.847 124.768 119.070 -0.248 0.000 2.499 216 H HA 0.394 4.950 4.556 -0.000 0.000 0.340 216 H C -1.328 173.734 175.328 -0.442 0.000 1.148 216 H CA -0.494 55.396 56.048 -0.263 0.000 1.215 216 H CB 1.342 30.992 29.762 -0.188 0.000 1.529 216 H HN 0.393 nan 8.280 nan 0.000 0.510 217 Y N 0.779 120.952 120.300 -0.212 0.000 2.328 217 Y HA 0.246 4.796 4.550 0.000 0.000 0.336 217 Y C 0.035 175.702 175.900 -0.389 0.000 0.960 217 Y CA -0.356 57.567 58.100 -0.296 0.000 1.134 217 Y CB 1.281 39.570 38.460 -0.285 0.000 1.166 217 Y HN 0.540 nan 8.280 nan 0.000 0.464 218 c N 1.080 119.370 118.600 -0.517 0.000 2.630 218 c HA 0.789 5.359 4.570 -0.000 0.000 0.346 218 c C 0.189 173.914 174.090 -0.609 0.000 1.245 218 c CA -0.905 55.017 56.329 -0.678 0.000 1.804 218 c CB 1.506 43.367 42.510 -1.083 0.000 2.279 218 c HN 0.859 nan 8.230 nan 0.000 0.498 219 T N -0.446 113.952 114.554 -0.260 0.000 2.895 219 T HA 0.640 4.990 4.350 -0.000 0.000 0.283 219 T C -2.733 172.145 174.700 0.297 0.000 1.014 219 T CA -1.252 60.854 62.100 0.010 0.000 1.037 219 T CB 1.114 70.016 68.868 0.057 0.000 1.006 219 T HN 0.440 nan 8.240 nan 0.000 0.468 220 P HA 0.429 nan 4.420 nan 0.000 0.288 220 P C -0.667 176.803 177.300 0.284 0.000 1.291 220 P CA -0.701 62.606 63.100 0.345 0.000 0.766 220 P CB 0.033 31.900 31.700 0.277 0.000 1.242 221 A N -0.271 122.667 122.820 0.196 0.000 2.409 221 A HA 0.507 4.827 4.320 -0.000 0.000 0.267 221 A C 1.159 178.800 177.584 0.095 0.000 1.127 221 A CA 0.576 52.687 52.037 0.123 0.000 0.795 221 A CB -1.187 17.853 19.000 0.066 0.000 1.061 221 A HN 0.800 nan 8.150 nan 0.000 0.502 222 G N 0.892 109.696 108.800 0.006 0.000 2.238 222 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 222 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 222 G C -0.020 174.666 174.900 -0.358 0.000 0.996 222 G CA 0.302 45.288 45.100 -0.190 0.000 0.632 222 G HN 0.773 nan 8.290 nan 0.000 0.503 223 Y N -1.057 119.262 120.300 0.031 0.000 2.650 223 Y HA 0.848 5.398 4.550 -0.000 0.000 0.331 223 Y C 0.331 176.221 175.900 -0.017 0.000 1.082 223 Y CA -0.679 57.427 58.100 0.010 0.000 1.171 223 Y CB 2.279 40.752 38.460 0.020 0.000 1.326 223 Y HN 0.441 nan 8.280 nan 0.000 0.513 224 V N 1.272 121.257 119.914 0.118 0.000 3.225 224 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 224 V C -1.719 174.351 176.094 -0.038 0.000 1.405 224 V CA -0.924 61.377 62.300 0.002 0.000 1.038 224 V CB 2.273 34.045 31.823 -0.086 0.000 1.123 224 V HN 0.617 nan 8.190 nan 0.000 0.447 225 I N 5.076 125.627 120.570 -0.032 0.000 2.321 225 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 225 I C -0.514 175.601 176.117 -0.003 0.000 0.998 225 I CA -0.490 60.815 61.300 0.007 0.000 1.227 225 I CB 1.447 39.480 38.000 0.054 0.000 1.368 225 I HN 0.362 nan 8.210 nan 0.000 0.466 226 L N 7.156 128.382 121.223 0.005 0.000 2.260 226 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 226 L C 0.141 177.093 176.870 0.138 0.000 1.057 226 L CA -0.396 54.458 54.840 0.025 0.000 0.811 226 L CB 0.697 42.744 42.059 -0.020 0.000 1.184 226 L HN 0.544 nan 8.230 nan 0.000 0.429 227 K N 3.314 123.714 120.400 -0.001 0.000 2.213 227 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 227 K C -0.834 175.574 176.600 -0.320 0.000 1.002 227 K CA -0.567 55.589 56.287 -0.218 0.000 0.868 227 K CB 1.488 33.891 32.500 -0.162 0.000 1.093 227 K HN 0.639 nan 8.250 nan 0.000 0.454 228 c N 4.858 123.071 118.600 -0.645 0.000 2.514 228 c HA 0.321 4.891 4.570 -0.000 0.000 0.392 228 c C 0.641 174.477 174.090 -0.423 0.000 1.294 228 c CA -0.519 55.384 56.329 -0.710 0.000 1.957 228 c CB -0.656 41.047 42.510 -1.346 0.000 2.541 228 c HN 0.912 nan 8.230 nan 0.000 0.569 229 N N 2.402 120.947 118.700 -0.258 0.000 2.205 229 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 229 N C -0.423 175.044 175.510 -0.072 0.000 1.128 229 N CA 0.020 52.994 53.050 -0.127 0.000 0.867 229 N CB 0.016 38.476 38.487 -0.046 0.000 0.996 229 N HN 0.717 nan 8.380 nan 0.000 0.503 230 D N 1.342 121.682 120.400 -0.101 0.000 2.488 230 D HA -0.004 4.636 4.640 -0.000 0.000 0.238 230 D C 1.355 177.691 176.300 0.060 0.000 1.138 230 D CA 0.239 54.233 54.000 -0.010 0.000 0.873 230 D CB 1.261 42.058 40.800 -0.004 0.000 1.183 230 D HN -0.128 nan 8.370 nan 0.000 0.458 231 K N 1.645 122.084 120.400 0.065 0.000 2.062 231 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 231 K C 0.517 177.178 176.600 0.101 0.000 1.051 231 K CA 0.912 57.242 56.287 0.072 0.000 0.941 231 K CB 0.014 32.541 32.500 0.045 0.000 0.719 231 K HN 0.301 nan 8.250 nan 0.000 0.440 232 N N 0.615 119.380 118.700 0.109 0.000 2.538 232 N HA 0.040 4.780 4.740 -0.000 0.000 0.291 232 N C -0.862 174.735 175.510 0.145 0.000 1.323 232 N CA -0.289 52.822 53.050 0.102 0.000 0.934 232 N CB -0.225 38.302 38.487 0.068 0.000 1.255 232 N HN -0.008 nan 8.380 nan 0.000 0.509 233 F N 2.755 122.717 119.950 0.020 0.000 2.472 233 F HA 0.126 4.653 4.527 -0.000 0.000 0.364 233 F C 1.145 176.943 175.800 -0.003 0.000 1.090 233 F CA -1.020 56.990 58.000 0.018 0.000 1.188 233 F CB 0.590 39.592 39.000 0.003 0.000 1.105 233 F HN 0.109 nan 8.300 nan 0.000 0.536 234 N N 3.660 122.011 118.700 -0.582 0.000 2.362 234 N HA 0.205 4.945 4.740 -0.000 0.000 0.211 234 N C 1.191 176.294 175.510 -0.678 0.000 1.170 234 N CA 0.399 53.160 53.050 -0.482 0.000 0.828 234 N CB 0.106 38.471 38.487 -0.205 0.000 1.034 234 N HN 0.925 nan 8.380 nan 0.000 0.475 235 G N -0.798 107.208 108.800 -1.324 0.000 2.320 235 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 235 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 235 G C 0.136 174.775 174.900 -0.436 0.000 1.033 235 G CA 0.619 45.266 45.100 -0.756 0.000 0.620 235 G HN 0.940 nan 8.290 nan 0.000 0.517 236 T N -2.028 112.295 114.554 -0.384 0.000 2.893 236 T HA 0.864 5.214 4.350 -0.000 0.000 0.293 236 T C 0.367 175.195 174.700 0.213 0.000 1.027 236 T CA 0.568 62.729 62.100 0.102 0.000 0.988 236 T CB 2.374 71.356 68.868 0.190 0.000 1.043 236 T HN 2.383 nan 8.240 nan 0.000 0.461 237 G N 2.451 111.492 108.800 0.401 0.000 2.462 237 G HA2 0.216 4.176 3.960 -0.000 0.000 0.685 237 G HA3 0.216 4.176 3.960 -0.000 0.000 0.685 237 G C -3.296 171.883 174.900 0.465 0.000 1.295 237 G CA -1.022 44.301 45.100 0.371 0.000 0.941 237 G HN 0.800 nan 8.290 nan 0.000 0.554 238 P HA 0.432 nan 4.420 nan 0.000 0.269 238 P C -0.124 177.291 177.300 0.192 0.000 1.217 238 P CA -0.157 63.076 63.100 0.221 0.000 0.783 238 P CB 1.065 32.852 31.700 0.146 0.000 0.898 239 c N 3.136 121.810 118.600 0.123 0.000 2.571 239 c HA 0.286 4.856 4.570 -0.000 0.000 0.343 239 c C 1.355 175.465 174.090 0.034 0.000 1.082 239 c CA -0.376 55.939 56.329 -0.025 0.000 1.339 239 c CB -0.347 42.035 42.510 -0.213 0.000 1.893 239 c HN 0.598 nan 8.230 nan 0.000 0.445 240 K N 2.105 122.519 120.400 0.024 0.000 2.217 240 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 240 K C 0.711 177.335 176.600 0.039 0.000 1.051 240 K CA 0.713 57.024 56.287 0.041 0.000 0.952 240 K CB 0.089 32.617 32.500 0.046 0.000 0.736 240 K HN 0.561 nan 8.250 nan 0.000 0.453 241 N N 1.325 120.032 118.700 0.012 0.000 2.817 241 N HA 0.101 4.841 4.740 -0.000 0.000 0.234 241 N C -1.697 173.795 175.510 -0.029 0.000 1.066 241 N CA -0.103 52.966 53.050 0.032 0.000 0.926 241 N CB 0.706 39.218 38.487 0.042 0.000 1.176 241 N HN -0.241 nan 8.380 nan 0.000 0.506 242 V N 2.112 121.996 119.914 -0.050 0.000 2.459 242 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 242 V C 0.429 176.428 176.094 -0.158 0.000 1.029 242 V CA -0.617 61.648 62.300 -0.059 0.000 0.874 242 V CB 1.406 33.264 31.823 0.058 0.000 0.985 242 V HN 0.661 nan 8.190 nan 0.000 0.438 243 S N 2.979 118.619 115.700 -0.100 0.000 2.786 243 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 243 S C -0.234 174.325 174.600 -0.070 0.000 1.121 243 S CA -0.723 57.425 58.200 -0.087 0.000 0.975 243 S CB 1.910 65.111 63.200 0.003 0.000 1.220 243 S HN 0.701 nan 8.310 nan 0.000 0.550 244 S N 0.370 116.042 115.700 -0.046 0.000 2.756 244 S HA 0.617 5.087 4.470 -0.000 0.000 0.303 244 S C -0.735 173.859 174.600 -0.010 0.000 1.135 244 S CA -0.543 57.623 58.200 -0.057 0.000 1.066 244 S CB 0.046 63.190 63.200 -0.094 0.000 1.008 244 S HN 1.380 nan 8.310 nan 0.000 0.482 245 V N 3.556 123.478 119.914 0.013 0.000 2.919 245 V HA 0.689 4.809 4.120 -0.000 0.000 0.316 245 V C 0.291 176.394 176.094 0.015 0.000 1.077 245 V CA -0.734 61.587 62.300 0.035 0.000 0.977 245 V CB 1.721 33.598 31.823 0.090 0.000 1.039 245 V HN 0.702 nan 8.190 nan 0.000 0.441 246 Q N 0.380 120.184 119.800 0.006 0.000 2.402 246 Q HA 0.412 4.752 4.340 -0.000 0.000 0.206 246 Q C 0.065 176.031 176.000 -0.056 0.000 0.919 246 Q CA 0.726 56.523 55.803 -0.009 0.000 0.923 246 Q CB 0.415 29.159 28.738 0.011 0.000 1.048 246 Q HN 0.908 nan 8.270 nan 0.000 0.515 247 c N -0.875 117.691 118.600 -0.056 0.000 3.173 247 c HA 0.615 5.185 4.570 -0.000 0.000 0.310 247 c C 0.373 174.408 174.090 -0.092 0.000 1.306 247 c CA -1.084 55.178 56.329 -0.111 0.000 1.426 247 c CB 1.423 43.857 42.510 -0.126 0.000 1.800 247 c HN 0.467 nan 8.230 nan 0.000 0.470 248 T N -0.840 113.587 114.554 -0.211 0.000 2.770 248 T HA 0.415 4.765 4.350 -0.000 0.000 0.281 248 T C 0.273 174.954 174.700 -0.033 0.000 0.981 248 T CA -0.079 61.785 62.100 -0.393 0.000 0.955 248 T CB 0.335 68.695 68.868 -0.846 0.000 1.060 248 T HN 0.880 nan 8.240 nan 0.000 0.531 249 H N -1.076 118.023 119.070 0.048 0.000 2.509 249 H HA 0.393 4.949 4.556 -0.000 0.000 0.360 249 H C 0.757 176.090 175.328 0.007 0.000 1.398 249 H CA -0.671 55.474 56.048 0.162 0.000 1.429 249 H CB -0.148 29.703 29.762 0.148 0.000 1.611 249 H HN 0.900 nan 8.280 nan 0.000 0.606 250 G N 1.200 110.026 108.800 0.043 0.000 2.494 250 G HA2 0.339 4.299 3.960 -0.000 0.000 0.297 250 G HA3 0.339 4.299 3.960 -0.000 0.000 0.297 250 G C 0.008 174.819 174.900 -0.149 0.000 0.971 250 G CA -0.511 44.340 45.100 -0.416 0.000 1.378 250 G HN 0.527 nan 8.290 nan 0.000 0.456 251 I N 2.249 122.657 120.570 -0.270 0.000 2.325 251 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 251 I C 0.424 176.494 176.117 -0.079 0.000 1.019 251 I CA -0.412 60.825 61.300 -0.106 0.000 1.302 251 I CB 1.419 39.340 38.000 -0.132 0.000 1.401 251 I HN 0.235 nan 8.210 nan 0.000 0.485 252 K N 7.818 128.220 120.400 0.003 0.000 2.276 252 K HA 0.283 4.603 4.320 -0.000 0.000 0.285 252 K C -2.194 174.448 176.600 0.072 0.000 1.062 252 K CA -1.495 54.788 56.287 -0.007 0.000 0.918 252 K CB 0.791 33.288 32.500 -0.004 0.000 1.055 252 K HN 0.243 nan 8.250 nan 0.000 0.477 253 P HA 0.022 nan 4.420 nan 0.000 0.231 253 P C -0.797 176.737 177.300 0.389 0.000 1.756 253 P CA -0.084 63.047 63.100 0.051 0.000 0.990 253 P CB 0.017 31.725 31.700 0.013 0.000 1.973 254 V N 2.593 122.761 119.914 0.424 0.000 2.353 254 V HA 0.084 4.204 4.120 -0.000 0.000 0.264 254 V C 0.877 177.118 176.094 0.245 0.000 1.049 254 V CA -0.830 61.661 62.300 0.318 0.000 0.896 254 V CB 0.997 32.926 31.823 0.177 0.000 1.025 254 V HN 0.189 nan 8.190 nan 0.000 0.475 255 V N 3.995 124.030 119.914 0.203 0.000 2.614 255 V HA 0.899 5.019 4.120 -0.000 0.000 0.291 255 V C 0.176 176.241 176.094 -0.049 0.000 1.049 255 V CA 0.263 62.469 62.300 -0.156 0.000 1.038 255 V CB 0.974 32.454 31.823 -0.572 0.000 0.980 255 V HN 1.037 nan 8.190 nan 0.000 0.481 256 S N 2.800 118.440 115.700 -0.100 0.000 2.615 256 S HA 0.773 5.243 4.470 -0.000 0.000 0.268 256 S C -0.510 174.126 174.600 0.060 0.000 1.146 256 S CA -0.279 57.952 58.200 0.051 0.000 0.818 256 S CB 1.560 64.852 63.200 0.153 0.000 1.111 256 S HN 1.927 nan 8.310 nan 0.000 0.465 257 T N -1.640 113.040 114.554 0.210 0.000 2.906 257 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 257 T C 0.307 175.151 174.700 0.240 0.000 1.061 257 T CA -0.151 62.055 62.100 0.177 0.000 1.000 257 T CB 1.586 70.555 68.868 0.168 0.000 1.103 257 T HN 0.961 nan 8.240 nan 0.000 0.486 258 Q N -1.039 118.838 119.800 0.128 0.000 2.645 258 Q HA -0.219 4.121 4.340 -0.000 0.000 0.188 258 Q C -0.607 175.434 176.000 0.068 0.000 2.862 258 Q CA 1.344 57.207 55.803 0.100 0.000 0.227 258 Q CB -1.278 27.538 28.738 0.130 0.000 0.207 258 Q HN 0.543 nan 8.270 nan 0.000 0.418 259 L N 1.287 122.492 121.223 -0.029 0.000 2.322 259 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 259 L C -0.377 176.500 176.870 0.011 0.000 1.014 259 L CA 0.067 54.849 54.840 -0.097 0.000 0.815 259 L CB 1.573 43.332 42.059 -0.499 0.000 1.247 259 L HN 0.162 nan 8.230 nan 0.000 0.421 260 L N 4.921 126.164 121.223 0.033 0.000 2.265 260 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 260 L C -0.524 176.369 176.870 0.038 0.000 1.058 260 L CA -0.220 54.647 54.840 0.043 0.000 0.809 260 L CB 0.636 42.732 42.059 0.061 0.000 1.179 260 L HN 0.411 nan 8.230 nan 0.000 0.429 261 L N 4.093 125.337 121.223 0.036 0.000 2.334 261 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 261 L C 0.232 177.118 176.870 0.026 0.000 1.013 261 L CA -0.880 53.963 54.840 0.006 0.000 0.816 261 L CB 1.466 43.501 42.059 -0.041 0.000 1.278 261 L HN 0.611 nan 8.230 nan 0.000 0.431 262 N N 0.848 119.553 118.700 0.008 0.000 2.725 262 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 262 N C -0.011 175.536 175.510 0.061 0.000 1.103 262 N CA 1.027 54.088 53.050 0.018 0.000 0.707 262 N CB -1.045 37.443 38.487 0.002 0.000 1.043 262 N HN 0.972 nan 8.380 nan 0.000 0.553 263 G N -1.093 107.756 108.800 0.082 0.000 2.583 263 G HA2 0.625 4.585 3.960 -0.000 0.000 0.280 263 G HA3 0.625 4.585 3.960 -0.000 0.000 0.280 263 G C -0.071 174.904 174.900 0.124 0.000 1.376 263 G CA 0.157 45.340 45.100 0.138 0.000 1.043 263 G HN 0.355 nan 8.290 nan 0.000 0.538 264 S N -1.090 114.724 115.700 0.189 0.000 2.578 264 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 264 S C -0.092 174.561 174.600 0.088 0.000 1.195 264 S CA -0.732 57.544 58.200 0.127 0.000 1.050 264 S CB 1.249 64.514 63.200 0.109 0.000 1.012 264 S HN 0.443 nan 8.310 nan 0.000 0.511 265 L N 1.682 122.876 121.223 -0.048 0.000 2.399 265 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 265 L C 0.844 177.558 176.870 -0.261 0.000 1.089 265 L CA -1.032 53.667 54.840 -0.235 0.000 0.802 265 L CB 0.798 42.771 42.059 -0.144 0.000 1.180 265 L HN 0.929 nan 8.230 nan 0.000 0.454 266 A N 1.232 123.766 122.820 -0.476 0.000 2.440 266 A HA 0.129 4.449 4.320 -0.000 0.000 0.251 266 A C 0.977 178.537 177.584 -0.041 0.000 1.089 266 A CA -0.383 51.557 52.037 -0.162 0.000 0.779 266 A CB 0.279 19.192 19.000 -0.145 0.000 1.022 266 A HN 0.851 nan 8.150 nan 0.000 0.492 267 E N 1.609 121.834 120.200 0.041 0.000 2.002 267 E HA -0.226 4.124 4.350 -0.000 0.000 0.205 267 E C 1.654 178.256 176.600 0.004 0.000 1.020 267 E CA 1.981 58.396 56.400 0.024 0.000 0.856 267 E CB -0.231 29.497 29.700 0.047 0.000 0.788 267 E HN 0.928 nan 8.360 nan 0.000 0.477 268 E N 0.702 120.911 120.200 0.015 0.000 2.045 268 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 268 E C 0.464 177.060 176.600 -0.007 0.000 0.968 268 E CA 0.489 56.892 56.400 0.005 0.000 0.813 268 E CB 0.412 30.121 29.700 0.015 0.000 0.780 268 E HN 0.297 nan 8.360 nan 0.000 0.455 269 E N -0.554 119.644 120.200 -0.003 0.000 2.456 269 E HA 0.333 4.683 4.350 -0.000 0.000 0.276 269 E C -0.625 175.964 176.600 -0.019 0.000 0.981 269 E CA -0.834 55.557 56.400 -0.014 0.000 0.814 269 E CB 0.907 30.604 29.700 -0.005 0.000 1.382 269 E HN 0.007 nan 8.360 nan 0.000 0.459 270 I N 1.449 122.001 120.570 -0.030 0.000 2.752 270 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 270 I C -0.123 175.993 176.117 -0.001 0.000 1.197 270 I CA 0.512 61.792 61.300 -0.033 0.000 1.432 270 I CB -0.077 37.897 38.000 -0.043 0.000 1.359 270 I HN 0.341 nan 8.210 nan 0.000 0.571 271 I N 7.146 127.721 120.570 0.008 0.000 2.418 271 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 271 I C -0.259 175.835 176.117 -0.038 0.000 1.008 271 I CA -0.747 60.550 61.300 -0.004 0.000 1.104 271 I CB 1.752 39.738 38.000 -0.024 0.000 1.264 271 I HN 0.304 nan 8.210 nan 0.000 0.438 272 I N 6.536 127.058 120.570 -0.081 0.000 2.322 272 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 272 I C 0.415 176.448 176.117 -0.140 0.000 1.060 272 I CA -0.065 61.142 61.300 -0.154 0.000 1.309 272 I CB 0.178 37.955 38.000 -0.372 0.000 1.415 272 I HN 0.509 nan 8.210 nan 0.000 0.492 273 R N 4.011 124.481 120.500 -0.051 0.000 2.393 273 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 273 R C -0.364 176.085 176.300 0.248 0.000 0.968 273 R CA -0.503 55.626 56.100 0.047 0.000 0.867 273 R CB 2.099 32.373 30.300 -0.044 0.000 1.124 273 R HN 0.668 nan 8.270 nan 0.000 0.450 274 S N 0.384 116.270 115.700 0.309 0.000 2.580 274 S HA 0.015 4.485 4.470 -0.000 0.000 0.281 274 S C 0.163 174.680 174.600 -0.137 0.000 1.129 274 S CA -0.725 57.514 58.200 0.064 0.000 0.862 274 S CB 1.741 64.910 63.200 -0.051 0.000 1.090 274 S HN 0.809 nan 8.310 nan 0.000 0.451 275 E N 1.790 121.475 120.200 -0.858 0.000 2.274 275 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 275 E C -0.289 176.147 176.600 -0.273 0.000 0.996 275 E CA 0.569 56.551 56.400 -0.697 0.000 0.840 275 E CB 0.142 29.249 29.700 -0.988 0.000 0.772 275 E HN 0.462 nan 8.360 nan 0.000 0.491 276 N N -0.396 118.163 118.700 -0.235 0.000 3.466 276 N HA 0.037 4.777 4.740 -0.000 0.000 0.217 276 N C 0.032 175.496 175.510 -0.076 0.000 1.265 276 N CA -0.085 52.894 53.050 -0.118 0.000 0.887 276 N CB 0.721 39.145 38.487 -0.105 0.000 1.626 276 N HN 0.008 nan 8.380 nan 0.000 0.700 277 L N 0.343 121.543 121.223 -0.038 0.000 2.131 277 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 277 L C 2.378 179.327 176.870 0.130 0.000 1.092 277 L CA 1.764 56.633 54.840 0.050 0.000 0.759 277 L CB -0.364 41.642 42.059 -0.087 0.000 0.903 277 L HN 0.574 nan 8.230 nan 0.000 0.435 278 T N -3.658 110.928 114.554 0.053 0.000 2.995 278 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 278 T C 1.038 175.752 174.700 0.023 0.000 1.091 278 T CA 0.278 62.414 62.100 0.061 0.000 1.128 278 T CB -0.387 68.495 68.868 0.024 0.000 0.891 278 T HN 0.103 nan 8.240 nan 0.000 0.492 279 N N 2.845 121.539 118.700 -0.010 0.000 2.437 279 N HA 0.141 4.881 4.740 -0.000 0.000 0.243 279 N C 0.539 176.019 175.510 -0.049 0.000 1.041 279 N CA -0.495 52.531 53.050 -0.040 0.000 0.940 279 N CB 0.647 39.093 38.487 -0.067 0.000 1.133 279 N HN 0.450 nan 8.380 nan 0.000 0.506 280 N N 2.989 121.657 118.700 -0.053 0.000 2.573 280 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 280 N C 0.974 176.438 175.510 -0.075 0.000 1.107 280 N CA 0.957 53.963 53.050 -0.073 0.000 0.918 280 N CB 0.005 38.435 38.487 -0.095 0.000 0.966 280 N HN 0.390 nan 8.380 nan 0.000 0.448 281 A N -0.360 122.416 122.820 -0.073 0.000 2.178 281 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 281 A C 0.449 177.976 177.584 -0.096 0.000 1.157 281 A CA 0.095 52.088 52.037 -0.073 0.000 0.780 281 A CB 0.052 19.015 19.000 -0.062 0.000 0.828 281 A HN 0.032 nan 8.150 nan 0.000 0.476 282 K N 2.373 122.695 120.400 -0.129 0.000 2.262 282 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 282 K C 0.222 176.714 176.600 -0.180 0.000 1.066 282 K CA -0.005 56.153 56.287 -0.215 0.000 0.901 282 K CB 0.640 32.958 32.500 -0.304 0.000 1.089 282 K HN 0.450 nan 8.250 nan 0.000 0.476 283 T N 0.462 114.922 114.554 -0.157 0.000 2.855 283 T HA 0.285 4.635 4.350 -0.000 0.000 0.314 283 T C 0.683 175.373 174.700 -0.017 0.000 1.077 283 T CA -0.312 61.760 62.100 -0.047 0.000 1.095 283 T CB 0.359 69.239 68.868 0.021 0.000 0.987 283 T HN 0.400 nan 8.240 nan 0.000 0.546 284 I N 1.922 122.539 120.570 0.079 0.000 2.404 284 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 284 I C -0.193 176.014 176.117 0.151 0.000 0.992 284 I CA -1.063 60.313 61.300 0.128 0.000 1.149 284 I CB 1.677 39.770 38.000 0.154 0.000 1.315 284 I HN 0.594 nan 8.210 nan 0.000 0.446 285 I N 6.749 127.423 120.570 0.173 0.000 2.359 285 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 285 I C -0.345 175.803 176.117 0.052 0.000 1.018 285 I CA -0.748 60.616 61.300 0.107 0.000 1.173 285 I CB 1.528 39.570 38.000 0.070 0.000 1.326 285 I HN 0.199 nan 8.210 nan 0.000 0.462 286 V N 6.063 126.013 119.914 0.061 0.000 2.432 286 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 286 V C 0.265 176.410 176.094 0.086 0.000 1.046 286 V CA -0.324 62.002 62.300 0.044 0.000 0.945 286 V CB 0.629 32.475 31.823 0.038 0.000 0.992 286 V HN 0.626 nan 8.190 nan 0.000 0.471 287 H N 5.816 124.839 119.070 -0.079 0.000 2.623 287 H HA 0.450 5.006 4.556 -0.000 0.000 0.299 287 H C -0.573 174.712 175.328 -0.071 0.000 1.052 287 H CA -0.846 55.149 56.048 -0.089 0.000 1.231 287 H CB 0.954 30.619 29.762 -0.162 0.000 1.389 287 H HN 0.541 nan 8.280 nan 0.000 0.469 288 L N 4.242 125.352 121.223 -0.189 0.000 2.397 288 L HA 0.016 4.356 4.340 -0.000 0.000 0.271 288 L C 1.387 178.097 176.870 -0.268 0.000 1.148 288 L CA -0.495 54.230 54.840 -0.191 0.000 0.825 288 L CB 0.538 42.512 42.059 -0.142 0.000 1.117 288 L HN 0.722 nan 8.230 nan 0.000 0.456 289 N N 1.209 119.803 118.700 -0.176 0.000 2.280 289 N HA -0.009 4.731 4.740 -0.000 0.000 0.192 289 N C -0.120 175.323 175.510 -0.111 0.000 1.109 289 N CA 0.053 53.014 53.050 -0.148 0.000 0.855 289 N CB 0.363 38.793 38.487 -0.095 0.000 0.974 289 N HN 0.562 nan 8.380 nan 0.000 0.482 290 K N 1.057 121.393 120.400 -0.108 0.000 2.637 290 K HA 0.214 4.534 4.320 -0.000 0.000 0.248 290 K C -0.907 175.653 176.600 -0.067 0.000 0.971 290 K CA -0.446 55.794 56.287 -0.078 0.000 0.858 290 K CB 1.210 33.668 32.500 -0.069 0.000 1.170 290 K HN 0.128 nan 8.250 nan 0.000 0.443 291 S N 1.619 117.291 115.700 -0.047 0.000 2.564 291 S HA 0.323 4.793 4.470 -0.000 0.000 0.278 291 S C -0.017 174.590 174.600 0.011 0.000 1.333 291 S CA -0.649 57.539 58.200 -0.020 0.000 1.048 291 S CB 1.289 64.476 63.200 -0.021 0.000 0.900 291 S HN 0.257 nan 8.310 nan 0.000 0.505 292 V N 2.893 122.843 119.914 0.061 0.000 2.448 292 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 292 V C 0.238 176.359 176.094 0.045 0.000 1.025 292 V CA -0.778 61.583 62.300 0.102 0.000 0.859 292 V CB 1.384 33.386 31.823 0.298 0.000 0.988 292 V HN 1.031 nan 8.190 nan 0.000 0.431 293 E N 4.259 124.462 120.200 0.005 0.000 2.316 293 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 293 E C -0.969 175.583 176.600 -0.080 0.000 1.029 293 E CA -0.332 56.044 56.400 -0.039 0.000 0.871 293 E CB 1.224 30.904 29.700 -0.034 0.000 1.022 293 E HN 0.686 nan 8.360 nan 0.000 0.418 294 I N 4.694 125.192 120.570 -0.121 0.000 2.406 294 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 294 I C -1.044 174.985 176.117 -0.146 0.000 0.999 294 I CA -0.706 60.497 61.300 -0.160 0.000 1.124 294 I CB 1.130 38.997 38.000 -0.221 0.000 1.289 294 I HN 0.436 nan 8.210 nan 0.000 0.441 295 N N 7.736 126.370 118.700 -0.110 0.000 3.044 295 N HA 0.279 5.019 4.740 -0.000 0.000 0.254 295 N C -1.293 174.158 175.510 -0.099 0.000 1.253 295 N CA -0.388 52.605 53.050 -0.095 0.000 0.944 295 N CB 0.157 38.612 38.487 -0.053 0.000 1.217 295 N HN 0.510 nan 8.380 nan 0.000 0.498 296 c N 0.947 119.464 118.600 -0.138 0.000 2.514 296 c HA 0.656 5.226 4.570 -0.000 0.000 0.392 296 c C 0.904 174.893 174.090 -0.168 0.000 1.294 296 c CA -0.443 55.817 56.329 -0.116 0.000 1.957 296 c CB -0.121 42.346 42.510 -0.071 0.000 2.541 296 c HN 0.624 nan 8.230 nan 0.000 0.569 297 T N 2.513 116.941 114.554 -0.210 0.000 2.868 297 T HA 0.509 4.859 4.350 -0.000 0.000 0.306 297 T C -1.198 173.378 174.700 -0.207 0.000 1.224 297 T CA -0.607 61.362 62.100 -0.218 0.000 1.012 297 T CB 1.143 69.836 68.868 -0.291 0.000 1.221 297 T HN 0.774 nan 8.240 nan 0.000 0.499 298 R N 3.533 124.009 120.500 -0.041 0.000 2.513 298 R HA 0.362 4.702 4.340 -0.000 0.000 0.283 298 R C -2.798 173.507 176.300 0.009 0.000 1.535 298 R CA -1.860 54.239 56.100 -0.001 0.000 1.315 298 R CB 1.122 31.471 30.300 0.081 0.000 1.163 298 R HN 0.440 nan 8.270 nan 0.000 0.573 299 P HA -0.094 nan 4.420 nan 0.000 0.263 299 P C -0.388 176.943 177.300 0.051 0.000 1.175 299 P CA 0.529 63.667 63.100 0.063 0.000 0.761 299 P CB 0.559 32.343 31.700 0.141 0.000 0.794 300 S N 3.437 119.161 115.700 0.040 0.000 2.488 300 S HA 0.189 4.659 4.470 -0.000 0.000 0.278 300 S C 0.279 174.900 174.600 0.034 0.000 1.259 300 S CA -0.558 57.662 58.200 0.032 0.000 1.061 300 S CB -0.545 62.670 63.200 0.026 0.000 0.910 300 S HN 0.526 nan 8.310 nan 0.000 0.491 325 D N -0.334 120.075 120.400 0.015 0.000 2.896 325 D HA 0.420 5.060 4.640 -0.000 0.000 0.241 325 D C 1.457 177.761 176.300 0.006 0.000 1.188 325 D CA -0.484 53.520 54.000 0.008 0.000 0.879 325 D CB 1.758 42.560 40.800 0.003 0.000 1.553 325 D HN 0.583 nan 8.370 nan 0.000 0.515 326 I N 0.425 120.994 120.570 -0.002 0.000 3.001 326 I HA 0.024 4.194 4.170 -0.000 0.000 0.268 326 I C 1.328 177.425 176.117 -0.034 0.000 1.267 326 I CA 0.208 61.503 61.300 -0.009 0.000 1.472 326 I CB 0.065 38.060 38.000 -0.007 0.000 1.089 326 I HN 0.032 nan 8.210 nan 0.000 0.468 327 R N 2.716 123.194 120.500 -0.036 0.000 2.093 327 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 327 R C 0.676 176.926 176.300 -0.083 0.000 1.101 327 R CA 0.693 56.753 56.100 -0.067 0.000 0.979 327 R CB -0.663 29.608 30.300 -0.048 0.000 0.877 327 R HN 0.524 nan 8.270 nan 0.000 0.441 328 K N 1.045 121.428 120.400 -0.029 0.000 2.298 328 K HA 0.528 4.848 4.320 -0.000 0.000 0.280 328 K C -0.291 176.330 176.600 0.034 0.000 1.032 328 K CA -0.136 56.156 56.287 0.008 0.000 0.958 328 K CB 1.286 33.813 32.500 0.046 0.000 0.978 328 K HN 0.042 nan 8.250 nan 0.000 0.472 329 A N 1.853 124.715 122.820 0.070 0.000 2.566 329 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 329 A C -1.710 176.043 177.584 0.282 0.000 1.278 329 A CA -0.718 51.392 52.037 0.121 0.000 0.711 329 A CB 0.742 19.786 19.000 0.072 0.000 1.332 329 A HN 1.043 nan 8.150 nan 0.000 0.478 330 Y N -3.515 116.884 120.300 0.165 0.000 2.641 330 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 330 Y C -1.170 174.809 175.900 0.133 0.000 1.174 330 Y CA -1.623 56.556 58.100 0.132 0.000 1.057 330 Y CB 0.462 38.967 38.460 0.075 0.000 1.322 330 Y HN 0.706 nan 8.280 nan 0.000 0.457 331 c N 1.796 120.544 118.600 0.246 0.000 2.408 331 c HA 0.589 5.159 4.570 -0.000 0.000 0.321 331 c C -0.750 173.405 174.090 0.109 0.000 1.245 331 c CA -0.631 55.767 56.329 0.115 0.000 1.523 331 c CB 1.100 43.663 42.510 0.087 0.000 2.178 331 c HN 0.797 nan 8.230 nan 0.000 0.488 332 E N 2.239 122.478 120.200 0.065 0.000 2.151 332 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 332 E C -1.187 175.384 176.600 -0.049 0.000 0.936 332 E CA -0.344 56.079 56.400 0.037 0.000 0.777 332 E CB 1.424 31.174 29.700 0.083 0.000 1.108 332 E HN 0.445 nan 8.360 nan 0.000 0.401 333 I N 2.311 122.825 120.570 -0.093 0.000 2.545 333 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 333 I C -0.011 176.060 176.117 -0.077 0.000 1.040 333 I CA -0.858 60.358 61.300 -0.142 0.000 1.068 333 I CB 1.486 39.288 38.000 -0.330 0.000 1.251 333 I HN 0.344 nan 8.210 nan 0.000 0.424 334 N N 4.086 122.769 118.700 -0.028 0.000 2.394 334 N HA 0.022 4.762 4.740 -0.000 0.000 0.288 334 N C 1.281 176.822 175.510 0.052 0.000 1.272 334 N CA 0.567 53.624 53.050 0.012 0.000 1.004 334 N CB 0.824 39.325 38.487 0.023 0.000 1.393 334 N HN 0.895 nan 8.380 nan 0.000 0.488 335 G N 2.368 111.187 108.800 0.032 0.000 2.469 335 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 335 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 335 G C 1.320 176.279 174.900 0.098 0.000 1.136 335 G CA 1.259 46.402 45.100 0.072 0.000 0.759 335 G HN 0.552 nan 8.290 nan 0.000 0.562 336 T N 0.232 114.820 114.554 0.056 0.000 2.684 336 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 336 T C 2.218 176.942 174.700 0.039 0.000 1.036 336 T CA 1.574 63.696 62.100 0.038 0.000 1.148 336 T CB -0.151 68.730 68.868 0.021 0.000 0.863 336 T HN 0.400 nan 8.240 nan 0.000 0.436 337 K N -0.361 120.071 120.400 0.053 0.000 2.155 337 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 337 K C 2.233 178.869 176.600 0.060 0.000 1.052 337 K CA 0.715 57.027 56.287 0.041 0.000 0.948 337 K CB -0.121 32.405 32.500 0.043 0.000 0.728 337 K HN 0.536 nan 8.250 nan 0.000 0.448 338 W N 1.784 123.032 121.300 -0.086 0.000 2.408 338 W HA -0.131 4.529 4.660 -0.000 0.000 0.311 338 W C 1.050 177.495 176.519 -0.123 0.000 1.190 338 W CA 1.643 58.915 57.345 -0.121 0.000 1.321 338 W CB -0.490 28.878 29.460 -0.154 0.000 1.143 338 W HN 0.125 nan 8.180 nan 0.000 0.501 339 N N 0.433 119.115 118.700 -0.030 0.000 2.289 339 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 339 N C 1.753 177.166 175.510 -0.162 0.000 1.016 339 N CA 1.329 54.303 53.050 -0.127 0.000 0.872 339 N CB -0.133 38.360 38.487 0.010 0.000 0.973 339 N HN -0.064 nan 8.380 nan 0.000 0.433 340 K N 0.481 120.808 120.400 -0.121 0.000 2.057 340 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 340 K C 1.943 178.443 176.600 -0.166 0.000 1.050 340 K CA 0.725 56.947 56.287 -0.107 0.000 0.935 340 K CB -0.498 31.963 32.500 -0.066 0.000 0.715 340 K HN 0.097 nan 8.250 nan 0.000 0.439 341 V N 1.383 121.149 119.914 -0.247 0.000 2.453 341 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 341 V C 2.301 178.162 176.094 -0.387 0.000 1.048 341 V CA 0.996 63.116 62.300 -0.301 0.000 1.049 341 V CB -0.332 31.283 31.823 -0.347 0.000 0.672 341 V HN 0.112 nan 8.190 nan 0.000 0.457 342 L N 0.227 121.105 121.223 -0.575 0.000 2.201 342 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 342 L C 2.320 179.065 176.870 -0.207 0.000 1.105 342 L CA 1.814 56.337 54.840 -0.527 0.000 0.775 342 L CB -0.716 40.878 42.059 -0.774 0.000 0.913 342 L HN 0.267 nan 8.230 nan 0.000 0.440 343 K N -1.118 119.185 120.400 -0.163 0.000 2.155 343 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 343 K C 1.925 178.495 176.600 -0.050 0.000 1.052 343 K CA 1.174 57.424 56.287 -0.062 0.000 0.948 343 K CB 0.051 32.519 32.500 -0.053 0.000 0.728 343 K HN 0.453 nan 8.250 nan 0.000 0.448 344 Q N -0.072 119.677 119.800 -0.085 0.000 2.230 344 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 344 Q C 1.984 177.952 176.000 -0.052 0.000 0.963 344 Q CA 1.000 56.764 55.803 -0.065 0.000 0.866 344 Q CB 0.243 28.932 28.738 -0.081 0.000 0.931 344 Q HN 0.125 nan 8.270 nan 0.000 0.452 345 V N 1.025 120.897 119.914 -0.069 0.000 2.358 345 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 345 V C 2.618 178.705 176.094 -0.011 0.000 1.047 345 V CA 2.177 64.454 62.300 -0.040 0.000 1.035 345 V CB -1.019 30.782 31.823 -0.037 0.000 0.658 345 V HN 0.588 nan 8.190 nan 0.000 0.452 346 T N -1.985 112.583 114.554 0.023 0.000 2.881 346 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 346 T C 1.666 176.366 174.700 0.001 0.000 1.068 346 T CA 1.710 63.807 62.100 -0.004 0.000 1.131 346 T CB -0.224 68.674 68.868 0.050 0.000 0.871 346 T HN 0.402 nan 8.240 nan 0.000 0.479 347 E N 0.844 121.048 120.200 0.007 0.000 2.107 347 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 347 E C 2.273 178.893 176.600 0.033 0.000 0.982 347 E CA 0.747 57.156 56.400 0.015 0.000 0.809 347 E CB -0.023 29.678 29.700 0.001 0.000 0.756 347 E HN 0.267 nan 8.360 nan 0.000 0.459 348 K N -0.063 120.357 120.400 0.033 0.000 2.217 348 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 348 K C 2.043 178.740 176.600 0.161 0.000 1.051 348 K CA 0.484 56.820 56.287 0.081 0.000 0.952 348 K CB -0.125 32.405 32.500 0.049 0.000 0.736 348 K HN 0.249 nan 8.250 nan 0.000 0.453 349 L N 0.816 122.088 121.223 0.082 0.000 2.156 349 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 349 L C 1.105 178.175 176.870 0.334 0.000 1.095 349 L CA 0.926 55.852 54.840 0.142 0.000 0.770 349 L CB -0.200 41.760 42.059 -0.165 0.000 0.914 349 L HN 0.091 nan 8.230 nan 0.000 0.439 350 K N -0.083 120.434 120.400 0.195 0.000 2.143 350 K HA -0.075 4.245 4.320 -0.000 0.000 0.239 350 K C 0.935 177.604 176.600 0.115 0.000 1.048 350 K CA 0.321 56.712 56.287 0.174 0.000 0.867 350 K CB 0.304 32.860 32.500 0.092 0.000 1.088 350 K HN 0.026 nan 8.250 nan 0.000 0.510 351 E N -0.657 119.563 120.200 0.033 0.000 4.584 351 E HA -0.380 3.970 4.350 -0.000 0.000 0.282 351 E C 1.002 177.463 176.600 -0.231 0.000 0.747 351 E CA 1.668 58.013 56.400 -0.091 0.000 1.563 351 E CB -0.850 28.780 29.700 -0.117 0.000 1.779 351 E HN 0.761 nan 8.360 nan 0.000 0.408 352 H N -2.027 116.963 119.070 -0.134 0.000 2.476 352 H HA 0.248 4.804 4.556 -0.000 0.000 0.292 352 H C 0.378 175.385 175.328 -0.537 0.000 1.019 352 H CA 1.263 57.084 56.048 -0.377 0.000 1.330 352 H CB 0.338 29.774 29.762 -0.544 0.000 1.451 352 H HN 0.066 nan 8.280 nan 0.000 0.535 353 F N 1.330 121.369 119.950 0.148 0.000 2.798 353 F HA 0.240 4.767 4.527 -0.000 0.000 0.333 353 F C 0.103 175.935 175.800 0.054 0.000 1.324 353 F CA -0.868 57.191 58.000 0.097 0.000 1.183 353 F CB -0.484 38.593 39.000 0.129 0.000 1.132 353 F HN -0.027 nan 8.300 nan 0.000 0.521 354 N N 0.064 118.834 118.700 0.117 0.000 1.220 354 N HA -0.286 4.454 4.740 -0.000 0.000 0.114 354 N C -0.319 175.240 175.510 0.082 0.000 0.835 354 N CA 1.105 54.199 53.050 0.073 0.000 0.863 354 N CB -0.643 37.886 38.487 0.071 0.000 0.992 354 N HN 0.243 nan 8.380 nan 0.000 0.632 358 T N 2.325 116.895 114.554 0.027 0.000 2.751 358 T HA 0.184 4.534 4.350 -0.000 0.000 0.290 358 T C 0.208 174.915 174.700 0.011 0.000 0.919 358 T CA -0.209 61.903 62.100 0.020 0.000 1.136 358 T CB -0.327 68.549 68.868 0.012 0.000 0.875 358 T HN 0.177 nan 8.240 nan 0.000 0.532 359 I N 5.645 126.221 120.570 0.010 0.000 2.452 359 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 359 I C 0.460 176.533 176.117 -0.072 0.000 1.079 359 I CA -0.201 61.082 61.300 -0.029 0.000 1.387 359 I CB 0.054 37.986 38.000 -0.113 0.000 1.404 359 I HN 0.529 nan 8.210 nan 0.000 0.522 360 I N 3.079 123.595 120.570 -0.091 0.000 2.582 360 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 360 I C -1.108 174.944 176.117 -0.107 0.000 1.066 360 I CA -0.773 60.499 61.300 -0.047 0.000 1.053 360 I CB 1.819 39.827 38.000 0.014 0.000 1.241 360 I HN 0.119 nan 8.210 nan 0.000 0.421 361 F N 3.344 123.374 119.950 0.134 0.000 2.403 361 F HA 0.615 5.142 4.527 0.000 0.000 0.326 361 F C 0.471 176.314 175.800 0.072 0.000 1.081 361 F CA -0.189 57.883 58.000 0.120 0.000 1.041 361 F CB 1.227 40.333 39.000 0.176 0.000 1.234 361 F HN 0.451 nan 8.300 nan 0.000 0.503 362 Q N 1.774 121.699 119.800 0.210 0.000 2.418 362 Q HA 0.340 4.680 4.340 -0.000 0.000 0.282 362 Q C -2.744 173.291 176.000 0.058 0.000 1.044 362 Q CA -1.947 53.924 55.803 0.113 0.000 0.813 362 Q CB 2.564 31.332 28.738 0.049 0.000 1.428 362 Q HN 0.218 nan 8.270 nan 0.000 0.402 363 P HA 0.174 nan 4.420 nan 0.000 0.271 363 P C -2.489 174.816 177.300 0.009 0.000 1.233 363 P CA -1.152 61.968 63.100 0.033 0.000 0.789 363 P CB -0.619 31.117 31.700 0.061 0.000 0.951 364 P HA 0.038 nan 4.420 nan 0.000 0.266 364 P C 0.693 177.996 177.300 0.006 0.000 1.193 364 P CA 0.529 63.631 63.100 0.002 0.000 0.770 364 P CB 0.003 31.715 31.700 0.019 0.000 0.836 365 S N 0.390 116.087 115.700 -0.005 0.000 2.527 365 S HA 0.301 4.771 4.470 -0.000 0.000 0.222 365 S C 0.848 175.447 174.600 -0.002 0.000 0.985 365 S CA 0.753 58.949 58.200 -0.007 0.000 0.921 365 S CB -0.298 62.891 63.200 -0.019 0.000 0.772 365 S HN 0.828 nan 8.310 nan 0.000 0.529 366 G N -1.095 107.706 108.800 0.003 0.000 2.327 366 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 366 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 366 G C -0.529 174.375 174.900 0.008 0.000 1.290 366 G CA 0.042 45.145 45.100 0.004 0.000 0.857 366 G HN 0.840 nan 8.290 nan 0.000 0.520 367 G N -1.046 107.758 108.800 0.006 0.000 2.408 367 G HA2 0.427 4.387 3.960 -0.000 0.000 0.682 367 G HA3 0.427 4.387 3.960 -0.000 0.000 0.682 367 G C -0.968 173.938 174.900 0.009 0.000 1.303 367 G CA 0.085 45.190 45.100 0.008 0.000 0.966 367 G HN 0.994 nan 8.290 nan 0.000 0.560 368 D N -0.577 119.829 120.400 0.009 0.000 2.378 368 D HA 0.218 4.858 4.640 -0.000 0.000 0.238 368 D C 1.734 178.048 176.300 0.024 0.000 1.180 368 D CA -0.429 53.573 54.000 0.004 0.000 0.895 368 D CB 0.723 41.524 40.800 0.001 0.000 1.192 368 D HN 0.245 nan 8.370 nan 0.000 0.438 369 L N 1.240 122.468 121.223 0.008 0.000 2.265 369 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 369 L C 1.846 178.841 176.870 0.209 0.000 1.117 369 L CA 1.585 56.451 54.840 0.044 0.000 0.782 369 L CB -0.528 41.454 42.059 -0.128 0.000 0.914 369 L HN 0.347 nan 8.230 nan 0.000 0.441 370 E N -1.264 119.029 120.200 0.154 0.000 2.347 370 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 370 E C 2.083 178.736 176.600 0.088 0.000 1.008 370 E CA 0.772 57.205 56.400 0.055 0.000 0.852 370 E CB 0.084 29.680 29.700 -0.174 0.000 0.783 370 E HN 0.476 nan 8.360 nan 0.000 0.505 371 I N -0.628 119.997 120.570 0.092 0.000 3.300 371 I HA -0.090 4.080 4.170 -0.000 0.000 0.279 371 I C 1.936 178.114 176.117 0.101 0.000 1.172 371 I CA 0.989 62.339 61.300 0.084 0.000 1.431 371 I CB -0.025 38.004 38.000 0.048 0.000 1.240 371 I HN 0.119 nan 8.210 nan 0.000 0.453 372 T N -0.765 113.847 114.554 0.098 0.000 3.051 372 T HA 0.085 4.435 4.350 -0.000 0.000 0.269 372 T C 0.720 175.504 174.700 0.140 0.000 1.127 372 T CA 0.629 62.786 62.100 0.094 0.000 1.107 372 T CB -0.071 68.838 68.868 0.070 0.000 0.898 372 T HN 0.064 nan 8.240 nan 0.000 0.517 373 M N 0.442 120.163 119.600 0.200 0.000 2.658 373 M HA 0.358 4.838 4.480 -0.000 0.000 0.295 373 M C -0.897 175.600 176.300 0.329 0.000 1.248 373 M CA -1.062 54.397 55.300 0.265 0.000 0.843 373 M CB 1.800 34.585 32.600 0.309 0.000 1.749 373 M HN -0.050 nan 8.290 nan 0.000 0.464 374 H N 1.354 120.563 119.070 0.231 0.000 3.160 374 H HA 0.163 4.719 4.556 -0.000 0.000 0.257 374 H C -1.380 174.123 175.328 0.292 0.000 1.140 374 H CA 0.586 56.782 56.048 0.247 0.000 1.492 374 H CB -0.405 29.494 29.762 0.229 0.000 1.529 374 H HN 0.447 nan 8.280 nan 0.000 0.490 375 H N 5.973 125.070 119.070 0.044 0.000 2.467 375 H HA 0.439 4.995 4.556 0.000 0.000 0.326 375 H C -1.212 174.047 175.328 -0.116 0.000 1.094 375 H CA -0.617 55.297 56.048 -0.224 0.000 1.253 375 H CB 0.030 29.658 29.762 -0.224 0.000 1.439 375 H HN 0.506 nan 8.280 nan 0.000 0.479 376 F N 2.203 121.663 119.950 -0.817 0.000 2.693 376 F HA 0.339 4.866 4.527 -0.000 0.000 0.309 376 F C -1.721 173.800 175.800 -0.466 0.000 1.129 376 F CA -1.279 56.395 58.000 -0.544 0.000 0.948 376 F CB 1.123 39.863 39.000 -0.434 0.000 1.315 376 F HN 0.431 nan 8.300 nan 0.000 0.447 377 N N 1.698 120.305 118.700 -0.155 0.000 2.469 377 N HA 0.349 5.089 4.740 -0.000 0.000 0.253 377 N C -1.773 173.649 175.510 -0.146 0.000 0.970 377 N CA -0.159 52.656 53.050 -0.393 0.000 0.940 377 N CB 1.456 39.551 38.487 -0.653 0.000 1.128 377 N HN 0.933 nan 8.380 nan 0.000 0.503 378 c N 4.155 122.625 118.600 -0.217 0.000 2.298 378 c HA 0.508 5.078 4.570 -0.000 0.000 0.323 378 c C 0.707 174.748 174.090 -0.082 0.000 1.284 378 c CA -0.351 55.915 56.329 -0.106 0.000 1.577 378 c CB -0.599 41.718 42.510 -0.323 0.000 2.249 378 c HN 0.962 nan 8.230 nan 0.000 0.497 379 R N 3.449 123.965 120.500 0.027 0.000 3.741 379 R HA -0.170 4.170 4.340 -0.000 0.000 0.292 379 R C 1.157 177.430 176.300 -0.045 0.000 1.176 379 R CA 1.763 57.884 56.100 0.035 0.000 0.794 379 R CB -1.745 28.564 30.300 0.014 0.000 1.213 379 R HN 2.062 nan 8.270 nan 0.000 0.494 380 G N -2.243 106.415 108.800 -0.237 0.000 2.234 380 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 380 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 380 G C -0.207 174.305 174.900 -0.648 0.000 0.997 380 G CA 0.171 44.972 45.100 -0.499 0.000 0.623 380 G HN 0.307 nan 8.290 nan 0.000 0.514 381 E N 0.107 120.065 120.200 -0.404 0.000 2.266 381 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 381 E C -0.566 175.792 176.600 -0.404 0.000 1.018 381 E CA -0.708 55.508 56.400 -0.307 0.000 0.840 381 E CB 0.659 30.336 29.700 -0.039 0.000 1.082 381 E HN 0.187 nan 8.360 nan 0.000 0.395 382 F N 2.095 121.920 119.950 -0.208 0.000 2.390 382 F HA 0.260 4.787 4.527 0.000 0.000 0.361 382 F C 0.260 175.897 175.800 -0.273 0.000 1.124 382 F CA -0.327 57.527 58.000 -0.243 0.000 1.149 382 F CB 0.176 39.116 39.000 -0.101 0.000 1.160 382 F HN 0.285 nan 8.300 nan 0.000 0.501 383 F N 2.806 122.368 119.950 -0.645 0.000 2.385 383 F HA 0.414 4.941 4.527 -0.000 0.000 0.336 383 F C -0.538 174.858 175.800 -0.673 0.000 1.100 383 F CA -0.717 56.872 58.000 -0.685 0.000 1.116 383 F CB 0.933 39.166 39.000 -1.279 0.000 1.166 383 F HN 0.281 nan 8.300 nan 0.000 0.511 384 Y N 2.425 122.689 120.300 -0.059 0.000 2.332 384 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 384 Y C -0.369 175.597 175.900 0.111 0.000 0.978 384 Y CA -0.791 57.350 58.100 0.068 0.000 1.205 384 Y CB 1.631 40.143 38.460 0.086 0.000 1.131 384 Y HN 0.491 nan 8.280 nan 0.000 0.462 385 c N 4.677 123.453 118.600 0.293 0.000 2.351 385 c HA 0.385 4.955 4.570 -0.000 0.000 0.326 385 c C -0.046 174.212 174.090 0.280 0.000 1.272 385 c CA -0.798 55.716 56.329 0.308 0.000 1.650 385 c CB -0.030 42.720 42.510 0.400 0.000 2.257 385 c HN 0.827 nan 8.230 nan 0.000 0.505 386 N N 2.453 121.280 118.700 0.212 0.000 2.402 386 N HA 0.083 4.823 4.740 -0.000 0.000 0.252 386 N C 0.921 176.525 175.510 0.156 0.000 1.118 386 N CA 0.253 53.407 53.050 0.173 0.000 0.945 386 N CB 1.131 39.696 38.487 0.130 0.000 1.147 386 N HN 0.853 nan 8.380 nan 0.000 0.495 387 T N -0.364 114.301 114.554 0.184 0.000 3.206 387 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 387 T C 1.428 176.261 174.700 0.222 0.000 1.042 387 T CA -0.121 62.086 62.100 0.179 0.000 0.931 387 T CB -0.150 68.883 68.868 0.274 0.000 1.029 387 T HN 0.247 nan 8.240 nan 0.000 0.564 388 T N 3.347 118.003 114.554 0.170 0.000 2.635 388 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 388 T C 1.901 176.694 174.700 0.155 0.000 1.040 388 T CA 2.125 64.324 62.100 0.165 0.000 1.156 388 T CB -0.327 68.609 68.868 0.113 0.000 0.863 388 T HN 0.814 nan 8.240 nan 0.000 0.430 389 Q N 0.548 120.401 119.800 0.088 0.000 2.444 389 Q HA 0.183 4.523 4.340 -0.000 0.000 0.206 389 Q C 1.811 177.805 176.000 -0.009 0.000 0.948 389 Q CA 0.330 56.163 55.803 0.050 0.000 0.946 389 Q CB -0.265 28.488 28.738 0.025 0.000 1.027 389 Q HN 0.346 nan 8.270 nan 0.000 0.513 390 L N -0.589 120.599 121.223 -0.058 0.000 2.509 390 L HA 0.256 4.596 4.340 -0.000 0.000 0.222 390 L C -0.050 176.581 176.870 -0.399 0.000 1.123 390 L CA 0.825 55.471 54.840 -0.324 0.000 0.856 390 L CB 0.333 42.066 42.059 -0.543 0.000 0.985 390 L HN 0.160 nan 8.230 nan 0.000 0.456 391 F N -0.673 119.301 119.950 0.039 0.000 2.818 391 F HA 0.354 4.881 4.527 0.000 0.000 0.369 391 F C 0.471 176.307 175.800 0.060 0.000 1.327 391 F CA -0.848 57.144 58.000 -0.013 0.000 1.211 391 F CB -0.142 38.825 39.000 -0.055 0.000 1.036 391 F HN -0.086 nan 8.300 nan 0.000 0.510 392 N N 1.383 120.182 118.700 0.166 0.000 2.442 392 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 392 N C 0.928 176.531 175.510 0.155 0.000 1.138 392 N CA 0.372 53.511 53.050 0.149 0.000 0.956 392 N CB 0.543 39.088 38.487 0.097 0.000 1.067 392 N HN 0.238 nan 8.380 nan 0.000 0.474 393 N N 2.192 120.998 118.700 0.176 0.000 2.188 393 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 393 N C 0.967 176.545 175.510 0.114 0.000 1.018 393 N CA 1.239 54.394 53.050 0.174 0.000 0.858 393 N CB -0.055 38.531 38.487 0.165 0.000 0.989 393 N HN 0.555 nan 8.380 nan 0.000 0.426 394 T N 0.660 115.268 114.554 0.090 0.000 2.720 394 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 394 T C 1.947 176.680 174.700 0.056 0.000 1.037 394 T CA 0.879 63.017 62.100 0.064 0.000 1.144 394 T CB -0.284 68.616 68.868 0.054 0.000 0.864 394 T HN 0.342 nan 8.240 nan 0.000 0.444 395 c N 0.588 119.224 118.600 0.060 0.000 2.576 395 c HA 0.287 4.857 4.570 -0.000 0.000 0.267 395 c C 2.251 176.366 174.090 0.042 0.000 1.364 395 c CA -0.533 55.825 56.329 0.048 0.000 1.723 395 c CB -1.588 40.952 42.510 0.051 0.000 1.778 395 c HN 0.443 nan 8.230 nan 0.000 0.572 396 I N 0.969 121.572 120.570 0.056 0.000 2.716 396 I HA 0.111 4.281 4.170 -0.000 0.000 0.259 396 I C 1.862 177.999 176.117 0.034 0.000 1.172 396 I CA 0.631 61.960 61.300 0.047 0.000 1.478 396 I CB -0.681 37.383 38.000 0.107 0.000 1.104 396 I HN 0.321 nan 8.210 nan 0.000 0.439 405 E N -0.182 120.025 120.200 0.013 0.000 2.351 405 E HA 0.093 4.443 4.350 -0.000 0.000 0.236 405 E C 0.786 177.393 176.600 0.010 0.000 1.341 405 E CA -0.016 56.392 56.400 0.014 0.000 1.579 405 E CB -0.034 29.674 29.700 0.013 0.000 1.393 405 E HN 0.534 nan 8.360 nan 0.000 0.438 406 T N -0.269 114.291 114.554 0.010 0.000 2.708 406 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 406 T C 1.038 175.743 174.700 0.009 0.000 1.037 406 T CA 1.327 63.432 62.100 0.008 0.000 1.146 406 T CB 0.090 68.963 68.868 0.008 0.000 0.865 406 T HN 0.168 nan 8.240 nan 0.000 0.435 407 M N 0.028 119.634 119.600 0.011 0.000 2.540 407 M HA 0.452 4.932 4.480 -0.000 0.000 0.404 407 M C -1.078 175.229 176.300 0.012 0.000 1.133 407 M CA -0.090 55.216 55.300 0.010 0.000 0.900 407 M CB 1.372 33.978 32.600 0.010 0.000 1.540 407 M HN -0.116 nan 8.290 nan 0.000 0.539 408 K N -0.006 120.402 120.400 0.014 0.000 2.323 408 K HA 0.731 5.051 4.320 -0.000 0.000 0.259 408 K C 0.320 176.929 176.600 0.015 0.000 0.947 408 K CA -0.238 56.059 56.287 0.016 0.000 0.819 408 K CB 1.546 34.059 32.500 0.021 0.000 1.109 408 K HN 0.125 nan 8.250 nan 0.000 0.429 409 G N 1.206 110.014 108.800 0.013 0.000 2.444 409 G HA2 0.403 4.363 3.960 -0.000 0.000 0.303 409 G HA3 0.403 4.363 3.960 -0.000 0.000 0.303 409 G C 0.215 175.123 174.900 0.013 0.000 1.032 409 G CA -0.384 44.723 45.100 0.011 0.000 1.137 409 G HN 0.891 nan 8.290 nan 0.000 0.430 410 c N 0.897 119.504 118.600 0.013 0.000 3.632 410 c HA 0.251 4.821 4.570 -0.000 0.000 0.360 410 c C 0.289 174.387 174.090 0.014 0.000 2.643 410 c CA -1.583 54.754 56.329 0.013 0.000 1.428 410 c CB -1.576 40.946 42.510 0.019 0.000 2.498 410 c HN 0.460 nan 8.230 nan 0.000 0.490 411 N N 2.142 120.849 118.700 0.011 0.000 2.254 411 N HA 0.558 5.298 4.740 -0.000 0.000 0.272 411 N C 1.496 177.011 175.510 0.008 0.000 1.295 411 N CA 1.346 54.402 53.050 0.011 0.000 0.934 411 N CB -0.668 37.824 38.487 0.008 0.000 1.033 411 N HN 1.216 nan 8.380 nan 0.000 0.467 412 G N -0.862 107.942 108.800 0.007 0.000 2.611 412 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.301 412 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.301 412 G C -0.681 174.221 174.900 0.003 0.000 1.233 412 G CA 0.879 45.981 45.100 0.004 0.000 0.993 412 G HN 0.665 nan 8.290 nan 0.000 0.553 413 T N 0.803 115.355 114.554 -0.003 0.000 2.807 413 T HA 0.553 4.903 4.350 -0.000 0.000 0.279 413 T C 0.200 174.889 174.700 -0.018 0.000 0.993 413 T CA 0.122 62.217 62.100 -0.008 0.000 0.970 413 T CB 1.697 70.564 68.868 -0.002 0.000 0.950 413 T HN 0.895 nan 8.240 nan 0.000 0.441 414 I N 4.011 124.560 120.570 -0.036 0.000 2.325 414 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 414 I C 0.124 176.217 176.117 -0.041 0.000 1.019 414 I CA -0.330 60.942 61.300 -0.047 0.000 1.302 414 I CB 0.682 38.635 38.000 -0.079 0.000 1.401 414 I HN 0.670 nan 8.210 nan 0.000 0.485 415 T N 6.442 120.987 114.554 -0.015 0.000 2.749 415 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 415 T C -0.324 174.401 174.700 0.043 0.000 0.970 415 T CA -0.764 61.353 62.100 0.030 0.000 0.980 415 T CB 0.927 69.793 68.868 -0.004 0.000 0.924 415 T HN 0.527 nan 8.240 nan 0.000 0.456 416 L N 4.916 126.186 121.223 0.078 0.000 2.292 416 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 416 L C -2.278 174.685 176.870 0.156 0.000 1.065 416 L CA -2.570 52.324 54.840 0.090 0.000 0.806 416 L CB 1.042 43.146 42.059 0.074 0.000 1.175 416 L HN 0.405 nan 8.230 nan 0.000 0.431 417 P HA 0.109 nan 4.420 nan 0.000 0.269 417 P C -0.762 176.635 177.300 0.163 0.000 1.263 417 P CA -0.163 63.020 63.100 0.138 0.000 0.813 417 P CB 0.406 32.162 31.700 0.092 0.000 0.868 418 c N 4.428 123.143 118.600 0.192 0.000 2.531 418 c HA 0.762 5.332 4.570 -0.000 0.000 0.369 418 c C 0.138 174.283 174.090 0.092 0.000 1.258 418 c CA -0.297 56.142 56.329 0.183 0.000 1.876 418 c CB 1.536 44.212 42.510 0.276 0.000 2.256 418 c HN 0.569 nan 8.230 nan 0.000 0.510 419 K N 0.432 120.853 120.400 0.035 0.000 2.546 419 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 419 K C -1.835 174.672 176.600 -0.154 0.000 0.937 419 K CA -0.473 55.780 56.287 -0.056 0.000 0.833 419 K CB 1.009 33.503 32.500 -0.011 0.000 1.378 419 K HN 0.574 nan 8.250 nan 0.000 0.432 420 I N 3.035 123.446 120.570 -0.265 0.000 2.291 420 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 420 I C -0.302 175.775 176.117 -0.067 0.000 1.050 420 I CA -0.666 60.454 61.300 -0.299 0.000 1.245 420 I CB 0.944 38.675 38.000 -0.448 0.000 1.405 420 I HN 0.429 nan 8.210 nan 0.000 0.478 421 K N 5.531 125.985 120.400 0.090 0.000 2.118 421 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 421 K C 0.305 176.985 176.600 0.134 0.000 0.991 421 K CA -0.507 55.822 56.287 0.069 0.000 0.916 421 K CB 1.755 34.231 32.500 -0.041 0.000 1.041 421 K HN 0.535 nan 8.250 nan 0.000 0.455 422 Q N 0.869 120.725 119.800 0.093 0.000 2.373 422 Q HA 0.176 4.516 4.340 -0.000 0.000 0.210 422 Q C 0.140 176.237 176.000 0.163 0.000 0.913 422 Q CA 0.477 56.377 55.803 0.161 0.000 0.911 422 Q CB 0.464 29.268 28.738 0.109 0.000 1.040 422 Q HN 0.502 nan 8.270 nan 0.000 0.521 423 I N 3.096 123.704 120.570 0.063 0.000 2.304 423 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 423 I C -0.216 175.901 176.117 -0.000 0.000 1.018 423 I CA -0.609 60.705 61.300 0.023 0.000 1.260 423 I CB 0.678 38.665 38.000 -0.021 0.000 1.390 423 I HN 0.124 nan 8.210 nan 0.000 0.475 424 I N 3.510 124.087 120.570 0.012 0.000 3.042 424 I HA 0.580 4.750 4.170 -0.000 0.000 0.310 424 I C -1.049 175.056 176.117 -0.019 0.000 1.117 424 I CA -0.990 60.303 61.300 -0.012 0.000 1.003 424 I CB 2.312 40.247 38.000 -0.108 0.000 1.228 424 I HN 0.268 nan 8.210 nan 0.000 0.443 425 N N 4.695 123.384 118.700 -0.019 0.000 2.426 425 N HA 0.414 5.154 4.740 -0.000 0.000 0.257 425 N C -0.713 174.809 175.510 0.020 0.000 1.002 425 N CA -0.309 52.736 53.050 -0.008 0.000 0.942 425 N CB 1.475 39.956 38.487 -0.010 0.000 1.112 425 N HN 0.647 nan 8.380 nan 0.000 0.499 426 M N 2.176 121.788 119.600 0.021 0.000 2.284 426 M HA -0.010 4.470 4.480 -0.000 0.000 0.351 426 M C 1.534 177.849 176.300 0.025 0.000 1.443 426 M CA 0.057 55.371 55.300 0.025 0.000 1.031 426 M CB 0.665 33.248 32.600 -0.028 0.000 1.893 426 M HN 0.680 nan 8.290 nan 0.000 0.456 427 W N 2.900 124.192 121.300 -0.013 0.000 2.576 427 W HA -0.069 4.591 4.660 -0.000 0.000 0.270 427 W C 0.865 177.354 176.519 -0.050 0.000 1.255 427 W CA 0.351 57.663 57.345 -0.055 0.000 1.314 427 W CB -0.666 28.732 29.460 -0.103 0.000 1.101 427 W HN 0.630 nan 8.180 nan 0.000 0.595 428 Q N 1.605 120.768 119.800 -1.063 0.000 1.921 428 Q HA 0.029 4.369 4.340 -0.000 0.000 0.208 428 Q C 2.049 177.829 176.000 -0.366 0.000 0.994 428 Q CA 2.459 57.668 55.803 -0.990 0.000 0.857 428 Q CB -1.131 27.111 28.738 -0.827 0.000 0.925 428 Q HN 0.309 nan 8.270 nan 0.000 0.421 429 G N -1.044 107.613 108.800 -0.238 0.000 3.194 429 G HA2 0.493 4.453 3.960 -0.000 0.000 0.160 429 G HA3 0.493 4.453 3.960 -0.000 0.000 0.160 429 G C -0.692 174.167 174.900 -0.068 0.000 1.267 429 G CA -0.286 44.745 45.100 -0.115 0.000 0.962 429 G HN 0.189 nan 8.290 nan 0.000 0.612 430 T N -0.751 113.776 114.554 -0.046 0.000 2.912 430 T HA 0.709 5.059 4.350 -0.000 0.000 0.288 430 T C 0.128 174.810 174.700 -0.030 0.000 1.030 430 T CA 0.597 62.680 62.100 -0.028 0.000 1.020 430 T CB 1.397 70.254 68.868 -0.018 0.000 1.056 430 T HN 1.899 nan 8.240 nan 0.000 0.480 431 G N 1.315 110.101 108.800 -0.023 0.000 2.423 431 G HA2 0.085 4.045 3.960 -0.000 0.000 0.684 431 G HA3 0.085 4.045 3.960 -0.000 0.000 0.684 431 G C -1.722 173.163 174.900 -0.025 0.000 1.309 431 G CA -1.025 44.060 45.100 -0.025 0.000 0.950 431 G HN 0.708 nan 8.290 nan 0.000 0.587 432 Q N -0.762 119.020 119.800 -0.030 0.000 2.257 432 Q HA 0.739 5.079 4.340 -0.000 0.000 0.262 432 Q C -0.008 175.964 176.000 -0.046 0.000 0.997 432 Q CA -0.369 55.416 55.803 -0.031 0.000 0.873 432 Q CB 2.205 30.923 28.738 -0.033 0.000 1.312 432 Q HN 1.445 nan 8.270 nan 0.000 0.450 433 A N 1.946 124.739 122.820 -0.045 0.000 2.393 433 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 433 A C -1.315 176.194 177.584 -0.126 0.000 1.050 433 A CA -0.644 51.321 52.037 -0.120 0.000 0.724 433 A CB 1.425 20.356 19.000 -0.116 0.000 1.248 433 A HN 0.767 nan 8.150 nan 0.000 0.424 434 M N 2.590 122.057 119.600 -0.221 0.000 2.227 434 M HA 0.639 5.119 4.480 -0.000 0.000 0.335 434 M C -1.939 174.217 176.300 -0.240 0.000 1.053 434 M CA -0.359 54.867 55.300 -0.124 0.000 0.973 434 M CB 0.835 33.390 32.600 -0.075 0.000 1.623 434 M HN 0.730 nan 8.290 nan 0.000 0.434 435 Y N 2.132 122.453 120.300 0.035 0.000 2.528 435 Y HA 0.716 5.266 4.550 -0.000 0.000 0.335 435 Y C 0.535 176.463 175.900 0.047 0.000 1.093 435 Y CA -0.751 57.389 58.100 0.067 0.000 1.134 435 Y CB 1.505 40.054 38.460 0.149 0.000 1.253 435 Y HN 0.767 nan 8.280 nan 0.000 0.478 436 A N 2.440 125.380 122.820 0.200 0.000 2.448 436 A HA 0.377 4.697 4.320 -0.000 0.000 0.239 436 A C -2.481 175.164 177.584 0.101 0.000 1.080 436 A CA -1.246 50.858 52.037 0.111 0.000 0.779 436 A CB -0.651 18.399 19.000 0.084 0.000 1.026 436 A HN 0.483 nan 8.150 nan 0.000 0.499 437 P HA 0.194 nan 4.420 nan 0.000 0.267 437 P C -2.400 174.917 177.300 0.028 0.000 1.200 437 P CA -0.588 62.534 63.100 0.037 0.000 0.772 437 P CB -0.367 31.346 31.700 0.022 0.000 0.855 438 P HA -0.000 nan 4.420 nan 0.000 0.266 438 P C -0.009 177.293 177.300 0.003 0.000 1.193 438 P CA 0.192 63.287 63.100 -0.008 0.000 0.770 438 P CB 0.012 31.688 31.700 -0.040 0.000 0.836 439 I N -0.861 119.713 120.570 0.007 0.000 2.754 439 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 439 I C 0.144 176.268 176.117 0.012 0.000 1.166 439 I CA -0.638 60.669 61.300 0.012 0.000 1.417 439 I CB 0.156 38.164 38.000 0.014 0.000 1.382 439 I HN 0.228 nan 8.210 nan 0.000 0.588 440 D N 3.130 123.538 120.400 0.013 0.000 2.339 440 D HA 0.630 5.270 4.640 -0.000 0.000 0.245 440 D C 0.369 176.679 176.300 0.016 0.000 1.115 440 D CA 0.174 54.182 54.000 0.014 0.000 0.917 440 D CB 1.268 42.076 40.800 0.013 0.000 1.192 440 D HN 1.214 nan 8.370 nan 0.000 0.428 441 G N -0.005 108.806 108.800 0.018 0.000 2.555 441 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 441 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 441 G C -0.801 174.112 174.900 0.022 0.000 1.275 441 G CA -0.755 44.356 45.100 0.019 0.000 0.871 441 G HN 0.728 nan 8.290 nan 0.000 0.603 442 K N 0.361 120.773 120.400 0.020 0.000 2.395 442 K HA 0.312 4.632 4.320 -0.000 0.000 0.283 442 K C 0.394 177.006 176.600 0.021 0.000 1.068 442 K CA -0.071 56.227 56.287 0.019 0.000 1.039 442 K CB -0.217 32.291 32.500 0.012 0.000 0.924 442 K HN 0.374 nan 8.250 nan 0.000 0.468 443 I N 5.186 125.779 120.570 0.038 0.000 2.297 443 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 443 I C 0.015 176.151 176.117 0.032 0.000 1.033 443 I CA -0.465 60.871 61.300 0.061 0.000 1.253 443 I CB 0.777 38.863 38.000 0.144 0.000 1.396 443 I HN 0.628 nan 8.210 nan 0.000 0.476 444 N N 7.285 125.971 118.700 -0.023 0.000 2.310 444 N HA 0.538 5.278 4.740 -0.000 0.000 0.292 444 N C -1.479 173.970 175.510 -0.100 0.000 1.049 444 N CA -0.455 52.550 53.050 -0.074 0.000 0.849 444 N CB 2.551 41.003 38.487 -0.059 0.000 1.532 444 N HN 0.729 nan 8.380 nan 0.000 0.479 445 c N 1.421 119.930 118.600 -0.151 0.000 2.505 445 c HA 0.579 5.149 4.570 -0.000 0.000 0.342 445 c C -0.407 173.585 174.090 -0.164 0.000 1.121 445 c CA -0.834 55.407 56.329 -0.147 0.000 1.306 445 c CB -0.205 42.208 42.510 -0.161 0.000 1.897 445 c HN 0.348 nan 8.230 nan 0.000 0.446 446 V N 4.282 124.120 119.914 -0.126 0.000 2.432 446 V HA 0.618 4.738 4.120 -0.000 0.000 0.275 446 V C 0.394 176.411 176.094 -0.128 0.000 1.043 446 V CA 0.613 62.840 62.300 -0.121 0.000 0.925 446 V CB 1.530 33.303 31.823 -0.082 0.000 0.985 446 V HN 1.054 nan 8.190 nan 0.000 0.466 447 S N 3.879 119.486 115.700 -0.154 0.000 2.638 447 S HA 0.534 5.004 4.470 -0.000 0.000 0.302 447 S C -0.582 173.955 174.600 -0.104 0.000 1.096 447 S CA -0.884 57.229 58.200 -0.145 0.000 0.953 447 S CB 1.588 64.656 63.200 -0.221 0.000 1.107 447 S HN 0.708 nan 8.310 nan 0.000 0.503 448 N N 1.765 120.422 118.700 -0.071 0.000 2.457 448 N HA 0.391 5.131 4.740 -0.000 0.000 0.250 448 N C -0.882 174.612 175.510 -0.026 0.000 0.982 448 N CA -0.247 52.778 53.050 -0.041 0.000 0.941 448 N CB 0.637 39.109 38.487 -0.024 0.000 1.120 448 N HN 0.518 nan 8.380 nan 0.000 0.505 449 I N 2.008 122.572 120.570 -0.011 0.000 2.406 449 I HA -0.016 4.154 4.170 -0.000 0.000 0.293 449 I C 1.486 177.631 176.117 0.047 0.000 1.101 449 I CA 0.224 61.542 61.300 0.030 0.000 1.334 449 I CB 0.145 38.208 38.000 0.105 0.000 1.421 449 I HN 0.528 nan 8.210 nan 0.000 0.513 450 T N 0.928 115.504 114.554 0.036 0.000 3.023 450 T HA 0.368 4.718 4.350 -0.000 0.000 0.253 450 T C 0.580 175.300 174.700 0.033 0.000 1.038 450 T CA -0.091 62.016 62.100 0.012 0.000 0.962 450 T CB 0.616 69.502 68.868 0.030 0.000 1.018 450 T HN 0.638 nan 8.240 nan 0.000 0.521 451 G N 0.472 109.319 108.800 0.077 0.000 2.646 451 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 451 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 451 G C -1.977 172.985 174.900 0.104 0.000 1.445 451 G CA -0.976 44.186 45.100 0.104 0.000 0.814 451 G HN 0.337 nan 8.290 nan 0.000 0.495 452 I N 0.574 121.209 120.570 0.109 0.000 2.533 452 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 452 I C -0.540 175.648 176.117 0.118 0.000 1.056 452 I CA -0.759 60.626 61.300 0.143 0.000 1.057 452 I CB 2.279 40.397 38.000 0.195 0.000 1.240 452 I HN 0.143 nan 8.210 nan 0.000 0.423 453 L N 6.613 127.900 121.223 0.107 0.000 2.289 453 L HA 0.589 4.929 4.340 -0.000 0.000 0.285 453 L C -0.557 176.370 176.870 0.095 0.000 1.049 453 L CA -0.397 54.497 54.840 0.090 0.000 0.804 453 L CB 1.122 43.218 42.059 0.062 0.000 1.195 453 L HN 0.389 nan 8.230 nan 0.000 0.428 454 L N 2.186 123.476 121.223 0.112 0.000 2.350 454 L HA 0.699 5.039 4.340 -0.000 0.000 0.260 454 L C -0.571 176.371 176.870 0.120 0.000 1.015 454 L CA -0.536 54.389 54.840 0.142 0.000 0.821 454 L CB 2.697 44.891 42.059 0.226 0.000 1.370 454 L HN 0.482 nan 8.230 nan 0.000 0.416 455 T N 0.823 115.436 114.554 0.099 0.000 2.928 455 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 455 T C -0.775 173.880 174.700 -0.074 0.000 1.000 455 T CA -0.569 61.541 62.100 0.017 0.000 0.989 455 T CB 2.043 70.900 68.868 -0.017 0.000 1.005 455 T HN 0.445 nan 8.240 nan 0.000 0.442 456 R N 2.150 122.540 120.500 -0.184 0.000 2.312 456 R HA 0.363 4.703 4.340 -0.000 0.000 0.311 456 R C -0.887 175.197 176.300 -0.361 0.000 1.004 456 R CA -0.593 55.206 56.100 -0.502 0.000 0.902 456 R CB 0.518 30.434 30.300 -0.641 0.000 1.073 456 R HN 0.503 nan 8.270 nan 0.000 0.457 457 D N 1.823 121.986 120.400 -0.395 0.000 2.372 457 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 457 D C 0.086 176.247 176.300 -0.231 0.000 1.121 457 D CA 0.495 54.341 54.000 -0.256 0.000 0.898 457 D CB 1.557 42.222 40.800 -0.226 0.000 1.202 457 D HN 0.689 nan 8.370 nan 0.000 0.428 458 G N -1.512 107.196 108.800 -0.155 0.000 2.569 458 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 458 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 458 G C 0.420 175.265 174.900 -0.092 0.000 1.269 458 G CA -0.261 44.766 45.100 -0.122 0.000 0.959 458 G HN 0.623 nan 8.290 nan 0.000 0.478 459 G N -1.104 107.651 108.800 -0.075 0.000 3.288 459 G HA2 0.377 4.337 3.960 -0.000 0.000 0.195 459 G HA3 0.377 4.337 3.960 -0.000 0.000 0.195 459 G C 0.487 175.357 174.900 -0.051 0.000 1.093 459 G CA 0.549 45.614 45.100 -0.058 0.000 0.852 459 G HN 1.905 nan 8.290 nan 0.000 0.453 460 A N 0.766 123.550 122.820 -0.059 0.000 2.312 460 A HA 0.694 5.014 4.320 -0.000 0.000 0.326 460 A C 0.738 178.295 177.584 -0.045 0.000 1.172 460 A CA 0.407 52.414 52.037 -0.049 0.000 0.821 460 A CB 0.836 19.805 19.000 -0.052 0.000 1.166 460 A HN 0.838 nan 8.150 nan 0.000 0.493 461 N N 0.831 119.513 118.700 -0.031 0.000 2.193 461 N HA -0.034 4.706 4.740 -0.000 0.000 0.210 461 N C 0.464 175.964 175.510 -0.016 0.000 1.215 461 N CA 0.508 53.545 53.050 -0.022 0.000 0.901 461 N CB -0.216 38.262 38.487 -0.015 0.000 1.060 461 N HN 0.666 nan 8.380 nan 0.000 0.508 462 N N -0.083 118.606 118.700 -0.018 0.000 2.373 462 N HA -0.011 4.729 4.740 -0.000 0.000 0.181 462 N C 0.036 175.537 175.510 -0.016 0.000 1.082 462 N CA 0.093 53.135 53.050 -0.014 0.000 0.885 462 N CB 0.340 38.819 38.487 -0.013 0.000 0.977 462 N HN 0.134 nan 8.380 nan 0.000 0.462 463 T N -0.729 113.811 114.554 -0.024 0.000 2.855 463 T HA 0.009 4.359 4.350 -0.000 0.000 0.314 463 T C 0.868 175.556 174.700 -0.020 0.000 1.077 463 T CA 0.035 62.119 62.100 -0.028 0.000 1.095 463 T CB 0.570 69.411 68.868 -0.045 0.000 0.987 463 T HN 0.240 nan 8.240 nan 0.000 0.546 464 S N 2.385 118.075 115.700 -0.017 0.000 2.562 464 S HA 0.332 4.802 4.470 -0.000 0.000 0.246 464 S C -0.199 174.395 174.600 -0.009 0.000 1.056 464 S CA -0.719 57.477 58.200 -0.007 0.000 1.042 464 S CB -0.838 62.361 63.200 -0.002 0.000 0.822 464 S HN 0.925 nan 8.310 nan 0.000 0.465 465 N N -0.987 117.697 118.700 -0.028 0.000 3.185 465 N HA 0.395 5.135 4.740 -0.000 0.000 0.238 465 N C -2.096 173.354 175.510 -0.099 0.000 1.451 465 N CA -0.763 52.264 53.050 -0.039 0.000 0.888 465 N CB 0.625 39.093 38.487 -0.033 0.000 1.413 465 N HN -0.066 nan 8.380 nan 0.000 0.511 466 E N -0.233 119.887 120.200 -0.133 0.000 2.227 466 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 466 E C -0.837 175.563 176.600 -0.333 0.000 0.907 466 E CA -0.642 55.567 56.400 -0.319 0.000 0.786 466 E CB 2.065 31.470 29.700 -0.491 0.000 1.191 466 E HN 0.637 nan 8.360 nan 0.000 0.411 467 T N 2.199 116.443 114.554 -0.518 0.000 2.792 467 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 467 T C -0.578 173.742 174.700 -0.634 0.000 0.990 467 T CA -0.445 61.423 62.100 -0.388 0.000 0.960 467 T CB 0.201 68.929 68.868 -0.233 0.000 0.939 467 T HN 0.176 nan 8.240 nan 0.000 0.439 468 F N 1.817 121.583 119.950 -0.306 0.000 2.522 468 F HA 0.692 5.219 4.527 0.000 0.000 0.324 468 F C 0.711 176.452 175.800 -0.098 0.000 1.077 468 F CA -1.217 56.637 58.000 -0.243 0.000 0.944 468 F CB 1.887 40.673 39.000 -0.358 0.000 1.175 468 F HN 0.173 nan 8.300 nan 0.000 0.468 469 R N 1.624 122.177 120.500 0.088 0.000 2.574 469 R HA 0.367 4.707 4.340 -0.000 0.000 0.288 469 R C -2.941 173.331 176.300 -0.047 0.000 1.004 469 R CA -2.186 53.913 56.100 -0.001 0.000 0.895 469 R CB 1.798 32.080 30.300 -0.030 0.000 1.191 469 R HN 0.206 nan 8.270 nan 0.000 0.444 470 P HA -0.112 nan 4.420 nan 0.000 0.253 470 P C -0.034 177.241 177.300 -0.041 0.000 1.159 470 P CA 0.678 63.663 63.100 -0.193 0.000 0.779 470 P CB 0.455 31.976 31.700 -0.299 0.000 0.745 471 G N 2.431 111.235 108.800 0.006 0.000 2.630 471 G HA2 0.703 4.663 3.960 -0.000 0.000 0.223 471 G HA3 0.703 4.663 3.960 -0.000 0.000 0.223 471 G C 0.088 175.007 174.900 0.032 0.000 1.434 471 G CA -0.286 44.827 45.100 0.022 0.000 1.057 471 G HN 0.779 nan 8.290 nan 0.000 0.570 472 G N -3.895 104.920 108.800 0.025 0.000 2.440 472 G HA2 0.489 4.449 3.960 -0.000 0.000 0.684 472 G HA3 0.489 4.449 3.960 -0.000 0.000 0.684 472 G C 0.458 175.363 174.900 0.008 0.000 1.309 472 G CA 0.556 45.665 45.100 0.014 0.000 0.931 472 G HN 2.337 nan 8.290 nan 0.000 0.612 473 G N -0.532 108.263 108.800 -0.010 0.000 3.134 473 G HA2 0.024 3.984 3.960 -0.000 0.000 0.195 473 G HA3 0.024 3.984 3.960 -0.000 0.000 0.195 473 G C 0.243 175.139 174.900 -0.007 0.000 1.054 473 G CA 0.724 45.825 45.100 0.001 0.000 0.828 473 G HN 1.904 nan 8.290 nan 0.000 0.462 474 N N 1.399 120.086 118.700 -0.022 0.000 2.558 474 N HA 0.488 5.228 4.740 -0.000 0.000 0.233 474 N C 1.311 176.745 175.510 -0.126 0.000 1.038 474 N CA -0.572 52.462 53.050 -0.027 0.000 0.934 474 N CB 0.620 39.112 38.487 0.008 0.000 1.175 474 N HN 0.092 nan 8.380 nan 0.000 0.512 475 I N 2.851 123.308 120.570 -0.188 0.000 2.399 475 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 475 I C 1.975 177.676 176.117 -0.694 0.000 1.146 475 I CA 1.123 62.135 61.300 -0.480 0.000 1.412 475 I CB -0.079 37.575 38.000 -0.577 0.000 1.076 475 I HN 0.555 nan 8.210 nan 0.000 0.432 476 K N 0.231 120.439 120.400 -0.320 0.000 2.160 476 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 476 K C 1.520 177.951 176.600 -0.281 0.000 1.047 476 K CA 1.601 57.755 56.287 -0.222 0.000 0.930 476 K CB -0.319 32.209 32.500 0.047 0.000 0.720 476 K HN 0.360 nan 8.250 nan 0.000 0.450 477 D N 0.600 120.868 120.400 -0.221 0.000 2.219 477 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 477 D C 1.363 177.516 176.300 -0.246 0.000 0.970 477 D CA 0.877 54.801 54.000 -0.127 0.000 0.851 477 D CB -0.296 40.503 40.800 -0.002 0.000 0.943 477 D HN 0.158 nan 8.370 nan 0.000 0.488 478 N N -0.200 118.180 118.700 -0.532 0.000 2.309 478 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 478 N C 1.412 176.763 175.510 -0.266 0.000 1.018 478 N CA 0.672 53.378 53.050 -0.573 0.000 0.876 478 N CB -0.317 37.545 38.487 -1.041 0.000 0.972 478 N HN 0.502 nan 8.380 nan 0.000 0.434 479 W N 0.305 121.588 121.300 -0.029 0.000 2.704 479 W HA 0.224 4.884 4.660 -0.000 0.000 0.266 479 W C 2.007 178.500 176.519 -0.042 0.000 1.266 479 W CA -0.699 56.624 57.345 -0.036 0.000 1.377 479 W CB 0.059 29.484 29.460 -0.058 0.000 1.082 479 W HN -0.100 nan 8.180 nan 0.000 0.608 480 R N 0.993 121.538 120.500 0.075 0.000 2.115 480 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 480 R C 2.214 178.488 176.300 -0.044 0.000 1.111 480 R CA 1.652 57.717 56.100 -0.057 0.000 0.976 480 R CB -0.629 29.519 30.300 -0.253 0.000 0.870 480 R HN 0.114 nan 8.270 nan 0.000 0.445 481 S N 0.194 115.881 115.700 -0.021 0.000 2.603 481 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 481 S C 1.147 175.864 174.600 0.195 0.000 0.972 481 S CA 0.642 58.829 58.200 -0.022 0.000 0.935 481 S CB 0.169 63.356 63.200 -0.022 0.000 0.769 481 S HN 0.217 nan 8.310 nan 0.000 0.536 482 E N 0.538 120.904 120.200 0.276 0.000 2.441 482 E HA 0.309 4.659 4.350 -0.000 0.000 0.207 482 E C 1.417 178.159 176.600 0.237 0.000 0.803 482 E CA 0.182 56.782 56.400 0.334 0.000 1.240 482 E CB -0.172 29.696 29.700 0.281 0.000 1.233 482 E HN 0.454 nan 8.360 nan 0.000 0.590 483 L N 1.991 123.315 121.223 0.168 0.000 2.591 483 L HA 0.053 4.393 4.340 -0.000 0.000 0.228 483 L C 2.118 179.050 176.870 0.104 0.000 1.133 483 L CA 0.049 54.982 54.840 0.155 0.000 0.880 483 L CB -0.474 41.613 42.059 0.046 0.000 1.033 483 L HN 0.166 nan 8.230 nan 0.000 0.450 484 Y N 1.055 121.372 120.300 0.029 0.000 2.256 484 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 484 Y C 2.044 177.944 175.900 0.001 0.000 1.155 484 Y CA 1.197 59.260 58.100 -0.062 0.000 1.203 484 Y CB -0.785 37.559 38.460 -0.193 0.000 0.980 484 Y HN 0.201 nan 8.280 nan 0.000 0.530 485 K N -1.064 118.870 120.400 -0.776 0.000 2.437 485 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 485 K C -1.165 174.943 176.600 -0.819 0.000 1.024 485 K CA -0.226 55.571 56.287 -0.816 0.000 1.148 485 K CB -0.259 31.594 32.500 -1.079 0.000 0.860 485 K HN 0.307 nan 8.250 nan 0.000 0.515 486 Y N 1.194 121.401 120.300 -0.155 0.000 2.587 486 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 486 Y C -0.401 175.604 175.900 0.175 0.000 1.065 486 Y CA -1.090 57.005 58.100 -0.008 0.000 1.126 486 Y CB 2.009 40.433 38.460 -0.061 0.000 1.279 486 Y HN -0.124 nan 8.280 nan 0.000 0.489 487 K N 0.616 121.219 120.400 0.338 0.000 2.580 487 K HA 0.530 4.850 4.320 -0.000 0.000 0.258 487 K C -2.453 174.195 176.600 0.080 0.000 0.936 487 K CA -0.489 55.921 56.287 0.205 0.000 0.852 487 K CB 1.707 34.306 32.500 0.165 0.000 1.329 487 K HN 0.501 nan 8.250 nan 0.000 0.430 488 V N 4.413 124.348 119.914 0.036 0.000 2.407 488 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 488 V C -0.022 176.088 176.094 0.027 0.000 1.037 488 V CA -0.556 61.752 62.300 0.014 0.000 0.900 488 V CB 1.098 32.913 31.823 -0.014 0.000 0.983 488 V HN 0.541 nan 8.190 nan 0.000 0.459 489 V N 2.575 122.500 119.914 0.018 0.000 3.040 489 V HA 0.689 4.809 4.120 -0.000 0.000 0.312 489 V C -0.745 175.439 176.094 0.151 0.000 1.115 489 V CA -0.871 61.456 62.300 0.045 0.000 0.998 489 V CB 1.934 33.657 31.823 -0.166 0.000 1.042 489 V HN 0.842 nan 8.190 nan 0.000 0.433 490 Q N 1.591 121.496 119.800 0.175 0.000 2.322 490 Q HA 0.599 4.939 4.340 -0.000 0.000 0.265 490 Q C -1.339 174.687 176.000 0.042 0.000 0.985 490 Q CA -0.861 54.953 55.803 0.020 0.000 0.849 490 Q CB 1.765 30.482 28.738 -0.035 0.000 1.274 490 Q HN 0.780 nan 8.270 nan 0.000 0.449 491 I N 4.333 124.885 120.570 -0.030 0.000 2.556 491 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 491 I C 0.323 176.445 176.117 0.008 0.000 1.114 491 I CA 0.643 61.980 61.300 0.060 0.000 1.418 491 I CB 0.752 38.773 38.000 0.036 0.000 1.394 491 I HN 0.652 nan 8.210 nan 0.000 0.552 492 E N 0.000 120.230 120.200 0.050 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.408 56.400 0.013 0.000 0.976 492 E CB 0.000 29.708 29.700 0.013 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440