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 2src_1_A DATA FIRST_RESID 84 DATA SEQUENCE TTFVALYDYE SRTETDLSFK KGERLQIVNN TEGDWWLAHS LSTGQTGYIP DATA SEQUENCE SNYVAPSDSI QAEEWYFGKI TRRESERLLL NAENPRGTFL VRESETTKGA DATA SEQUENCE YCLSVSDFDN AKGLNVKHYK IRKLDSGGFY ITSRTQFNSL QQLVAYYSKH DATA SEQUENCE ADGLCHRLTT VCPTSKPQTQ GLAKDAWEIP RESLRLEVKL GQGCFGEVWM DATA SEQUENCE GTWNGTTRVA IKTLKPGTMS PEAFLQEAQV MKKLRHEKLV QLYAVVSEEP DATA SEQUENCE IYIVTEYMSK GSLLDFLKGE TGKYLRLPQL VDMAAQIASG MAYVERMNYV DATA SEQUENCE HRDLRAANIL VGENLVCKVA DFGLARLIED NEYTARQGAK FPIKWTAPEA DATA SEQUENCE ALYGRFTIKS DVWSFGILLT ELTTKGRVPY PGMVNREVLD QVERGYRMPC DATA SEQUENCE PPECPESLHD LMCQCWRKEP EERPTFEYLQ AFLEDYFTST EPQXQPGENL 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.733 174.700 0.055 0.000 1.109 84 T CA 0.000 62.102 62.100 0.003 0.000 1.349 84 T CB 0.000 68.882 68.868 0.023 0.000 0.612 85 T N 0.387 114.956 114.554 0.026 0.000 2.882 85 T HA 0.745 5.094 4.350 -0.001 0.000 0.287 85 T C -0.391 174.351 174.700 0.071 0.000 1.014 85 T CA -0.464 61.689 62.100 0.089 0.000 1.049 85 T CB 0.888 69.777 68.868 0.035 0.000 1.001 85 T HN 0.123 nan 8.240 nan 0.000 0.525 86 F N 0.006 119.938 119.950 -0.030 0.000 2.572 86 F HA 0.745 5.271 4.527 -0.001 0.000 0.342 86 F C 0.089 175.850 175.800 -0.065 0.000 1.064 86 F CA -1.029 56.954 58.000 -0.028 0.000 1.008 86 F CB 2.036 41.045 39.000 0.016 0.000 1.303 86 F HN 0.559 nan 8.300 nan 0.000 0.492 87 V N 1.012 120.997 119.914 0.118 0.000 2.841 87 V HA 0.805 4.924 4.120 -0.001 0.000 0.310 87 V C -1.060 175.019 176.094 -0.025 0.000 1.090 87 V CA -0.855 61.447 62.300 0.003 0.000 0.930 87 V CB 1.720 33.512 31.823 -0.052 0.000 1.014 87 V HN 0.919 nan 8.190 nan 0.000 0.425 88 A N 5.769 128.552 122.820 -0.062 0.000 2.409 88 A HA 0.544 4.864 4.320 -0.001 0.000 0.262 88 A C 0.623 178.186 177.584 -0.036 0.000 1.113 88 A CA -0.172 51.849 52.037 -0.027 0.000 0.790 88 A CB 0.364 19.425 19.000 0.101 0.000 1.046 88 A HN 0.979 nan 8.150 nan 0.000 0.496 89 L N 1.350 122.486 121.223 -0.145 0.000 2.375 89 L HA 0.134 4.473 4.340 -0.001 0.000 0.215 89 L C -0.239 176.174 176.870 -0.762 0.000 1.108 89 L CA 0.643 55.149 54.840 -0.558 0.000 0.830 89 L CB -0.376 41.158 42.059 -0.876 0.000 0.959 89 L HN 0.782 nan 8.230 nan 0.000 0.457 90 Y N -2.315 118.041 120.300 0.094 0.000 2.677 90 Y HA 0.402 4.951 4.550 -0.001 0.000 0.334 90 Y C -0.543 175.513 175.900 0.261 0.000 1.154 90 Y CA -1.731 56.414 58.100 0.076 0.000 1.070 90 Y CB 0.557 38.926 38.460 -0.151 0.000 1.294 90 Y HN -0.264 nan 8.280 nan 0.000 0.475 91 D N 0.481 121.080 120.400 0.330 0.000 2.302 91 D HA 0.184 4.824 4.640 -0.001 0.000 0.248 91 D C -1.441 174.931 176.300 0.120 0.000 1.094 91 D CA 0.264 54.368 54.000 0.174 0.000 0.897 91 D CB 1.049 41.911 40.800 0.104 0.000 1.200 91 D HN 0.491 nan 8.370 nan 0.000 0.429 92 Y N 0.974 121.014 120.300 -0.434 0.000 2.421 92 Y HA 0.234 4.783 4.550 -0.001 0.000 0.339 92 Y C -0.820 174.853 175.900 -0.378 0.000 0.996 92 Y CA -0.735 57.052 58.100 -0.523 0.000 1.046 92 Y CB 1.456 39.216 38.460 -1.166 0.000 1.226 92 Y HN 0.105 nan 8.280 nan 0.000 0.445 93 E N 3.283 122.971 120.200 -0.852 0.000 2.197 93 E HA 0.171 4.520 4.350 -0.001 0.000 0.281 93 E C -0.681 175.429 176.600 -0.815 0.000 0.995 93 E CA -0.266 55.772 56.400 -0.604 0.000 0.808 93 E CB 1.890 31.384 29.700 -0.342 0.000 1.093 93 E HN 0.666 nan 8.360 nan 0.000 0.394 94 S N 3.079 118.560 115.700 -0.365 0.000 2.552 94 S HA 0.025 4.494 4.470 -0.001 0.000 0.289 94 S C 0.840 175.361 174.600 -0.131 0.000 1.304 94 S CA 0.245 58.360 58.200 -0.141 0.000 1.063 94 S CB 0.291 63.493 63.200 0.003 0.000 0.848 94 S HN 0.464 nan 8.310 nan 0.000 0.499 95 R N 1.998 122.486 120.500 -0.020 0.000 2.344 95 R HA 0.183 4.522 4.340 -0.001 0.000 0.209 95 R C 0.722 177.011 176.300 -0.018 0.000 0.886 95 R CA 0.485 56.594 56.100 0.015 0.000 1.040 95 R CB 0.444 30.847 30.300 0.172 0.000 1.114 95 R HN 0.777 nan 8.270 nan 0.000 0.547 96 T N -2.744 111.818 114.554 0.013 0.000 2.716 96 T HA 0.226 4.576 4.350 -0.001 0.000 0.286 96 T C 0.556 175.253 174.700 -0.006 0.000 1.052 96 T CA -0.785 61.294 62.100 -0.035 0.000 1.024 96 T CB 2.046 70.917 68.868 0.006 0.000 1.349 96 T HN -0.117 nan 8.240 nan 0.000 0.525 97 E N 0.004 120.195 120.200 -0.016 0.000 2.285 97 E HA 0.033 4.383 4.350 -0.001 0.000 0.194 97 E C 1.594 178.221 176.600 0.045 0.000 0.997 97 E CA 1.514 57.916 56.400 0.003 0.000 0.845 97 E CB -0.205 29.486 29.700 -0.014 0.000 0.782 97 E HN 0.814 nan 8.360 nan 0.000 0.491 98 T N -1.450 113.151 114.554 0.080 0.000 3.085 98 T HA 0.119 4.469 4.350 -0.001 0.000 0.264 98 T C 0.030 174.853 174.700 0.205 0.000 1.019 98 T CA -0.184 61.997 62.100 0.135 0.000 0.910 98 T CB -0.144 68.836 68.868 0.186 0.000 1.059 98 T HN 0.084 nan 8.240 nan 0.000 0.542 99 D N 1.315 121.837 120.400 0.203 0.000 2.440 99 D HA 0.563 5.202 4.640 -0.001 0.000 0.258 99 D C -0.605 175.856 176.300 0.268 0.000 1.092 99 D CA -1.209 52.967 54.000 0.293 0.000 1.016 99 D CB 1.109 42.124 40.800 0.359 0.000 1.141 99 D HN 0.163 nan 8.370 nan 0.000 0.552 100 L N -0.256 121.176 121.223 0.349 0.000 2.341 100 L HA 0.520 4.860 4.340 -0.001 0.000 0.278 100 L C -0.705 176.449 176.870 0.474 0.000 1.005 100 L CA -0.238 54.804 54.840 0.337 0.000 0.818 100 L CB 1.866 44.101 42.059 0.293 0.000 1.259 100 L HN 0.377 nan 8.230 nan 0.000 0.418 101 S N 4.252 120.142 115.700 0.316 0.000 2.601 101 S HA 0.805 5.275 4.470 -0.001 0.000 0.271 101 S C -0.802 173.985 174.600 0.313 0.000 1.305 101 S CA -0.143 58.179 58.200 0.202 0.000 1.022 101 S CB 0.486 63.718 63.200 0.053 0.000 0.940 101 S HN 0.534 nan 8.310 nan 0.000 0.525 102 F N -0.316 119.765 119.950 0.219 0.000 2.713 102 F HA 0.716 5.242 4.527 -0.001 0.000 0.311 102 F C -0.962 174.937 175.800 0.164 0.000 1.141 102 F CA -1.465 56.634 58.000 0.165 0.000 0.939 102 F CB 1.114 40.210 39.000 0.159 0.000 1.325 102 F HN 0.452 nan 8.300 nan 0.000 0.453 103 K N 1.635 122.257 120.400 0.369 0.000 2.208 103 K HA 0.445 4.764 4.320 -0.001 0.000 0.247 103 K C -0.777 176.003 176.600 0.299 0.000 0.953 103 K CA -0.891 55.544 56.287 0.246 0.000 0.837 103 K CB 1.967 34.554 32.500 0.146 0.000 1.131 103 K HN 0.840 nan 8.250 nan 0.000 0.431 104 K N 1.754 122.289 120.400 0.224 0.000 2.530 104 K HA -0.017 4.302 4.320 -0.001 0.000 0.280 104 K C 0.530 177.186 176.600 0.093 0.000 1.004 104 K CA 1.726 58.105 56.287 0.153 0.000 1.071 104 K CB -0.298 32.249 32.500 0.079 0.000 0.876 104 K HN 0.882 nan 8.250 nan 0.000 0.487 105 G N 2.549 111.380 108.800 0.051 0.000 2.195 105 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.246 105 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.246 105 G C -0.008 174.909 174.900 0.028 0.000 0.984 105 G CA 0.326 45.437 45.100 0.018 0.000 0.633 105 G HN 0.726 nan 8.290 nan 0.000 0.525 106 E N 0.577 120.816 120.200 0.064 0.000 2.373 106 E HA 0.479 4.829 4.350 -0.001 0.000 0.267 106 E C 0.616 177.214 176.600 -0.003 0.000 1.032 106 E CA -0.561 55.869 56.400 0.049 0.000 0.889 106 E CB 0.337 30.103 29.700 0.109 0.000 0.984 106 E HN 0.357 nan 8.360 nan 0.000 0.425 107 R N 3.466 123.960 120.500 -0.010 0.000 2.308 107 R HA 0.412 4.752 4.340 -0.001 0.000 0.305 107 R C -0.885 175.397 176.300 -0.031 0.000 1.053 107 R CA -0.236 55.854 56.100 -0.017 0.000 0.957 107 R CB 0.507 30.798 30.300 -0.015 0.000 1.022 107 R HN 0.426 nan 8.270 nan 0.000 0.461 108 L N 2.283 123.500 121.223 -0.010 0.000 2.388 108 L HA 0.420 4.759 4.340 -0.001 0.000 0.264 108 L C -0.826 176.071 176.870 0.045 0.000 0.998 108 L CA -1.062 53.764 54.840 -0.023 0.000 0.817 108 L CB 2.126 44.128 42.059 -0.095 0.000 1.338 108 L HN 0.403 nan 8.230 nan 0.000 0.414 109 Q N 2.485 122.302 119.800 0.029 0.000 2.347 109 Q HA 0.435 4.774 4.340 -0.001 0.000 0.262 109 Q C -0.927 175.092 176.000 0.031 0.000 0.980 109 Q CA -0.385 55.456 55.803 0.063 0.000 0.867 109 Q CB 1.055 29.840 28.738 0.077 0.000 1.242 109 Q HN 0.388 nan 8.270 nan 0.000 0.453 110 I N 6.404 126.958 120.570 -0.027 0.000 2.389 110 I HA -0.009 4.160 4.170 -0.001 0.000 0.295 110 I C 0.985 177.043 176.117 -0.097 0.000 1.117 110 I CA 0.152 61.373 61.300 -0.132 0.000 1.317 110 I CB -0.042 37.720 38.000 -0.398 0.000 1.431 110 I HN 0.639 nan 8.210 nan 0.000 0.521 111 V N 2.662 122.543 119.914 -0.055 0.000 3.620 111 V HA 0.333 4.452 4.120 -0.001 0.000 0.286 111 V C 0.517 176.565 176.094 -0.077 0.000 1.288 111 V CA 0.178 62.447 62.300 -0.052 0.000 1.178 111 V CB -0.735 31.065 31.823 -0.038 0.000 0.986 111 V HN 0.837 nan 8.190 nan 0.000 0.431 112 N N 2.002 120.636 118.700 -0.109 0.000 4.389 112 N HA 0.088 4.828 4.740 -0.001 0.000 0.182 112 N C -0.867 174.539 175.510 -0.174 0.000 1.101 112 N CA 0.430 53.419 53.050 -0.103 0.000 1.036 112 N CB 1.038 39.503 38.487 -0.037 0.000 1.596 112 N HN 0.489 nan 8.380 nan 0.000 0.880 113 N N 0.240 118.756 118.700 -0.308 0.000 2.238 113 N HA 0.037 4.776 4.740 -0.001 0.000 0.235 113 N C 0.699 176.023 175.510 -0.309 0.000 1.209 113 N CA 0.020 52.697 53.050 -0.620 0.000 0.879 113 N CB -0.110 37.747 38.487 -1.050 0.000 1.136 113 N HN 0.426 nan 8.380 nan 0.000 0.517 114 T N -3.130 111.359 114.554 -0.109 0.000 3.320 114 T HA 0.050 4.400 4.350 -0.001 0.000 0.258 114 T C 0.234 174.969 174.700 0.059 0.000 1.176 114 T CA 0.576 62.664 62.100 -0.021 0.000 1.037 114 T CB -0.135 68.735 68.868 0.004 0.000 0.958 114 T HN 0.176 nan 8.240 nan 0.000 0.545 115 E N -0.042 120.236 120.200 0.131 0.000 3.032 115 E HA 0.727 5.077 4.350 -0.001 0.000 0.229 115 E C 1.464 178.241 176.600 0.296 0.000 0.857 115 E CA -0.237 56.304 56.400 0.234 0.000 1.257 115 E CB 0.205 30.112 29.700 0.345 0.000 1.676 115 E HN 0.152 nan 8.360 nan 0.000 0.480 116 G N -0.788 108.190 108.800 0.297 0.000 2.619 116 G HA2 0.007 3.966 3.960 -0.001 0.000 0.201 116 G HA3 0.007 3.966 3.960 -0.001 0.000 0.201 116 G C 0.356 175.308 174.900 0.085 0.000 1.188 116 G CA 0.047 45.286 45.100 0.232 0.000 0.663 116 G HN 0.316 nan 8.290 nan 0.000 0.757 117 D N -0.602 119.780 120.400 -0.030 0.000 2.388 117 D HA 0.126 4.765 4.640 -0.001 0.000 0.208 117 D C -0.413 175.507 176.300 -0.635 0.000 1.035 117 D CA 0.090 53.886 54.000 -0.341 0.000 0.875 117 D CB 0.649 41.289 40.800 -0.266 0.000 0.984 117 D HN 0.321 nan 8.370 nan 0.000 0.508 118 W N 0.679 121.915 121.300 -0.108 0.000 2.475 118 W HA 0.331 4.991 4.660 -0.001 0.000 0.320 118 W C -0.695 175.988 176.519 0.272 0.000 1.022 118 W CA -0.965 56.354 57.345 -0.043 0.000 1.240 118 W CB 1.137 30.534 29.460 -0.104 0.000 1.328 118 W HN -0.257 nan 8.180 nan 0.000 0.439 119 W N 4.014 125.474 121.300 0.268 0.000 2.627 119 W HA 0.507 5.167 4.660 -0.001 0.000 0.339 119 W C -0.688 175.973 176.519 0.237 0.000 1.058 119 W CA -1.966 55.495 57.345 0.194 0.000 1.223 119 W CB 0.819 30.258 29.460 -0.036 0.000 1.389 119 W HN -0.044 nan 8.180 nan 0.000 0.541 120 L N 2.972 124.376 121.223 0.301 0.000 2.319 120 L HA 0.620 4.960 4.340 -0.001 0.000 0.280 120 L C 0.013 176.884 176.870 0.000 0.000 1.099 120 L CA 0.067 54.862 54.840 -0.075 0.000 0.828 120 L CB 0.038 41.967 42.059 -0.217 0.000 1.150 120 L HN 0.442 nan 8.230 nan 0.000 0.442 121 A N 4.516 127.339 122.820 0.004 0.000 2.479 121 A HA 0.593 4.912 4.320 -0.001 0.000 0.296 121 A C -1.458 176.183 177.584 0.095 0.000 1.121 121 A CA -0.539 51.521 52.037 0.038 0.000 0.743 121 A CB 1.095 20.111 19.000 0.027 0.000 1.323 121 A HN 0.842 nan 8.150 nan 0.000 0.415 122 H N 0.824 119.881 119.070 -0.022 0.000 2.744 122 H HA 0.483 5.038 4.556 -0.001 0.000 0.339 122 H C -0.802 174.530 175.328 0.006 0.000 1.004 122 H CA -0.203 55.841 56.048 -0.007 0.000 1.257 122 H CB 1.521 31.274 29.762 -0.014 0.000 1.552 122 H HN 0.697 nan 8.280 nan 0.000 0.522 123 S N 4.913 120.542 115.700 -0.118 0.000 2.488 123 S HA 0.081 4.550 4.470 -0.001 0.000 0.278 123 S C 1.346 175.748 174.600 -0.331 0.000 1.259 123 S CA -0.626 57.483 58.200 -0.152 0.000 1.061 123 S CB 0.275 63.465 63.200 -0.016 0.000 0.910 123 S HN 0.686 nan 8.310 nan 0.000 0.491 124 L N 4.454 125.543 121.223 -0.223 0.000 2.465 124 L HA -0.009 4.330 4.340 -0.001 0.000 0.224 124 L C 2.244 179.045 176.870 -0.114 0.000 1.145 124 L CA 0.741 55.463 54.840 -0.196 0.000 0.834 124 L CB -0.352 41.644 42.059 -0.105 0.000 0.944 124 L HN 0.751 nan 8.230 nan 0.000 0.451 125 S N -2.206 113.450 115.700 -0.074 0.000 2.468 125 S HA -0.059 4.410 4.470 -0.001 0.000 0.226 125 S C 1.894 176.485 174.600 -0.016 0.000 1.051 125 S CA 0.674 58.857 58.200 -0.029 0.000 0.943 125 S CB -0.226 62.974 63.200 -0.000 0.000 0.810 125 S HN 0.477 nan 8.310 nan 0.000 0.509 126 T N -2.194 112.351 114.554 -0.014 0.000 3.023 126 T HA 0.482 4.831 4.350 -0.001 0.000 0.249 126 T C 1.751 176.461 174.700 0.016 0.000 1.050 126 T CA 0.975 63.084 62.100 0.014 0.000 1.088 126 T CB -0.155 68.740 68.868 0.044 0.000 0.946 126 T HN 1.008 nan 8.240 nan 0.000 0.480 127 G N 1.286 110.066 108.800 -0.034 0.000 2.176 127 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.253 127 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.253 127 G C 0.034 175.061 174.900 0.211 0.000 0.979 127 G CA 0.062 45.189 45.100 0.046 0.000 0.641 127 G HN 0.677 nan 8.290 nan 0.000 0.530 128 Q N 1.124 121.007 119.800 0.139 0.000 2.394 128 Q HA 0.529 4.868 4.340 -0.001 0.000 0.248 128 Q C 0.753 176.898 176.000 0.241 0.000 0.992 128 Q CA 0.917 56.818 55.803 0.163 0.000 0.888 128 Q CB 1.128 29.937 28.738 0.119 0.000 1.257 128 Q HN 0.776 nan 8.270 nan 0.000 0.462 129 T N -2.715 111.937 114.554 0.164 0.000 2.930 129 T HA 0.898 5.248 4.350 -0.001 0.000 0.290 129 T C 0.046 174.782 174.700 0.060 0.000 1.052 129 T CA -0.251 61.918 62.100 0.114 0.000 1.017 129 T CB 2.219 71.085 68.868 -0.003 0.000 1.137 129 T HN 0.804 nan 8.240 nan 0.000 0.511 130 G N -0.157 108.644 108.800 0.001 0.000 2.350 130 G HA2 0.351 4.310 3.960 -0.001 0.000 0.305 130 G HA3 0.351 4.310 3.960 -0.001 0.000 0.305 130 G C -1.837 173.064 174.900 0.001 0.000 1.479 130 G CA -1.164 43.928 45.100 -0.014 0.000 0.949 130 G HN 0.750 nan 8.290 nan 0.000 0.651 131 Y N -0.329 120.080 120.300 0.181 0.000 2.397 131 Y HA 0.546 5.096 4.550 -0.001 0.000 0.335 131 Y C 1.391 177.483 175.900 0.320 0.000 1.213 131 Y CA 0.717 58.966 58.100 0.248 0.000 1.391 131 Y CB 0.865 39.461 38.460 0.226 0.000 1.293 131 Y HN 0.669 nan 8.280 nan 0.000 0.557 132 I N 0.718 121.572 120.570 0.474 0.000 2.969 132 I HA 0.631 4.801 4.170 -0.001 0.000 0.307 132 I C -2.981 173.005 176.117 -0.219 0.000 1.149 132 I CA -3.084 58.316 61.300 0.167 0.000 1.008 132 I CB 2.535 40.585 38.000 0.084 0.000 1.232 132 I HN 0.199 nan 8.210 nan 0.000 0.435 133 P HA 0.127 nan 4.420 nan 0.000 0.282 133 P C 0.642 177.478 177.300 -0.773 0.000 1.274 133 P CA -0.223 62.129 63.100 -1.248 0.000 0.770 133 P CB 1.417 32.286 31.700 -1.385 0.000 0.867 134 S N 2.982 118.096 115.700 -0.977 0.000 2.419 134 S HA -0.241 4.229 4.470 -0.001 0.000 0.235 134 S C 1.135 175.335 174.600 -0.666 0.000 1.019 134 S CA 1.480 58.930 58.200 -1.250 0.000 0.982 134 S CB -1.414 60.683 63.200 -1.837 0.000 0.789 134 S HN 0.650 nan 8.310 nan 0.000 0.490 135 N N -1.091 117.391 118.700 -0.364 0.000 2.434 135 N HA 0.048 4.788 4.740 -0.001 0.000 0.196 135 N C 0.378 175.978 175.510 0.150 0.000 1.183 135 N CA -0.025 52.967 53.050 -0.097 0.000 0.849 135 N CB -0.238 38.199 38.487 -0.083 0.000 0.992 135 N HN 0.362 nan 8.380 nan 0.000 0.460 136 Y N 0.591 120.842 120.300 -0.081 0.000 2.481 136 Y HA 0.258 4.808 4.550 -0.001 0.000 0.247 136 Y C 0.587 176.534 175.900 0.079 0.000 1.151 136 Y CA -0.818 57.400 58.100 0.196 0.000 1.238 136 Y CB 0.582 39.224 38.460 0.304 0.000 1.179 136 Y HN 0.090 nan 8.280 nan 0.000 0.524 137 V N -2.442 117.520 119.914 0.080 0.000 3.102 137 V HA 1.035 5.154 4.120 -0.001 0.000 0.312 137 V C -0.722 175.482 176.094 0.185 0.000 1.135 137 V CA -1.276 61.070 62.300 0.076 0.000 1.022 137 V CB 1.541 33.399 31.823 0.059 0.000 1.056 137 V HN -0.081 nan 8.190 nan 0.000 0.436 138 A N 2.108 125.065 122.820 0.228 0.000 2.572 138 A HA 0.988 5.307 4.320 -0.001 0.000 0.295 138 A C -3.250 174.242 177.584 -0.154 0.000 1.072 138 A CA -1.902 50.208 52.037 0.123 0.000 0.691 138 A CB 1.851 20.823 19.000 -0.047 0.000 1.291 138 A HN 0.729 nan 8.150 nan 0.000 0.404 139 P HA 0.132 nan 4.420 nan 0.000 0.265 139 P C 0.064 177.096 177.300 -0.447 0.000 1.193 139 P CA 0.406 62.938 63.100 -0.948 0.000 0.765 139 P CB 0.583 31.861 31.700 -0.703 0.000 0.823 140 S N 2.535 118.017 115.700 -0.364 0.000 2.558 140 S HA -0.029 4.441 4.470 -0.001 0.000 0.288 140 S C 0.796 175.284 174.600 -0.187 0.000 1.318 140 S CA 0.496 58.574 58.200 -0.203 0.000 1.056 140 S CB -0.422 62.696 63.200 -0.137 0.000 0.853 140 S HN 0.595 nan 8.310 nan 0.000 0.505 141 D N 0.323 120.631 120.400 -0.153 0.000 3.046 141 D HA -0.150 4.489 4.640 -0.001 0.000 0.210 141 D C 0.356 176.562 176.300 -0.157 0.000 1.124 141 D CA 1.526 55.446 54.000 -0.135 0.000 0.986 141 D CB -1.520 39.219 40.800 -0.101 0.000 1.118 141 D HN 0.632 nan 8.370 nan 0.000 0.416 142 S N -0.430 115.153 115.700 -0.195 0.000 2.645 142 S HA 0.397 4.866 4.470 -0.001 0.000 0.266 142 S C 1.330 175.772 174.600 -0.263 0.000 1.258 142 S CA -0.567 57.510 58.200 -0.205 0.000 0.990 142 S CB 1.810 64.887 63.200 -0.205 0.000 0.967 142 S HN 0.047 nan 8.310 nan 0.000 0.556 143 I N 0.773 121.146 120.570 -0.329 0.000 2.439 143 I HA -0.002 4.167 4.170 -0.001 0.000 0.251 143 I C 2.216 177.985 176.117 -0.580 0.000 1.139 143 I CA 1.391 62.370 61.300 -0.534 0.000 1.438 143 I CB -0.770 36.790 38.000 -0.732 0.000 1.085 143 I HN 0.736 nan 8.210 nan 0.000 0.427 144 Q N 0.553 120.135 119.800 -0.364 0.000 2.364 144 Q HA 0.024 4.364 4.340 -0.001 0.000 0.209 144 Q C 2.130 178.020 176.000 -0.184 0.000 0.977 144 Q CA 1.384 57.109 55.803 -0.131 0.000 0.885 144 Q CB -0.451 28.264 28.738 -0.039 0.000 0.941 144 Q HN 0.631 nan 8.270 nan 0.000 0.464 145 A N 0.139 122.808 122.820 -0.252 0.000 2.119 145 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 145 A C 0.487 177.868 177.584 -0.338 0.000 1.152 145 A CA 0.265 52.150 52.037 -0.253 0.000 0.708 145 A CB 0.093 18.959 19.000 -0.224 0.000 0.805 145 A HN 0.071 nan 8.150 nan 0.000 0.460 146 E N 0.443 120.357 120.200 -0.477 0.000 2.376 146 E HA 0.015 4.364 4.350 -0.001 0.000 0.266 146 E C 0.683 176.872 176.600 -0.685 0.000 1.009 146 E CA -0.056 55.872 56.400 -0.787 0.000 0.902 146 E CB 0.774 29.580 29.700 -1.490 0.000 0.972 146 E HN 0.573 nan 8.360 nan 0.000 0.439 147 E N 4.065 123.901 120.200 -0.607 0.000 2.160 147 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 147 E C 1.011 177.500 176.600 -0.186 0.000 0.991 147 E CA 1.075 57.271 56.400 -0.339 0.000 0.810 147 E CB 0.097 29.701 29.700 -0.159 0.000 0.742 147 E HN 0.678 nan 8.360 nan 0.000 0.466 148 W N -0.741 120.592 121.300 0.054 0.000 3.290 148 W HA 0.104 4.763 4.660 -0.001 0.000 0.287 148 W C -0.023 176.671 176.519 0.292 0.000 1.288 148 W CA -0.737 56.666 57.345 0.096 0.000 1.725 148 W CB -0.667 28.764 29.460 -0.048 0.000 1.103 148 W HN -0.070 nan 8.180 nan 0.000 0.670 149 Y N 1.718 122.042 120.300 0.040 0.000 2.477 149 Y HA 0.239 4.788 4.550 -0.001 0.000 0.349 149 Y C 0.048 176.034 175.900 0.144 0.000 0.977 149 Y CA -1.089 57.094 58.100 0.140 0.000 1.214 149 Y CB 0.011 38.355 38.460 -0.192 0.000 1.124 149 Y HN -0.192 nan 8.280 nan 0.000 0.521 150 F N 3.734 123.440 119.950 -0.406 0.000 2.727 150 F HA 0.254 4.780 4.527 -0.001 0.000 0.302 150 F C 1.675 177.246 175.800 -0.381 0.000 1.097 150 F CA 0.304 58.130 58.000 -0.291 0.000 1.330 150 F CB -0.259 38.653 39.000 -0.147 0.000 1.084 150 F HN 0.839 nan 8.300 nan 0.000 0.578 151 G N 0.514 108.884 108.800 -0.716 0.000 2.622 151 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.307 151 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.307 151 G C 0.820 175.672 174.900 -0.080 0.000 1.226 151 G CA 0.142 45.028 45.100 -0.356 0.000 0.997 151 G HN 0.201 nan 8.290 nan 0.000 0.551 152 K N 1.341 121.746 120.400 0.008 0.000 3.006 152 K HA 0.372 4.691 4.320 -0.001 0.000 0.262 152 K C 0.166 176.776 176.600 0.017 0.000 1.289 152 K CA -0.193 56.109 56.287 0.025 0.000 1.245 152 K CB -0.817 31.704 32.500 0.036 0.000 1.614 152 K HN 0.426 nan 8.250 nan 0.000 0.322 153 I N 1.692 122.277 120.570 0.026 0.000 2.392 153 I HA 0.122 4.291 4.170 -0.001 0.000 0.295 153 I C 0.574 176.703 176.117 0.020 0.000 0.985 153 I CA -0.356 60.963 61.300 0.033 0.000 1.221 153 I CB 1.535 39.584 38.000 0.082 0.000 1.366 153 I HN 0.279 nan 8.210 nan 0.000 0.467 154 T N 3.767 118.327 114.554 0.010 0.000 2.701 154 T HA 0.115 4.464 4.350 -0.001 0.000 0.303 154 T C 1.219 175.921 174.700 0.004 0.000 1.030 154 T CA -0.214 61.888 62.100 0.002 0.000 1.010 154 T CB 0.773 69.642 68.868 0.001 0.000 1.007 154 T HN 0.834 nan 8.240 nan 0.000 0.532 155 R N 0.304 120.790 120.500 -0.022 0.000 2.092 155 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 155 R C 2.465 178.774 176.300 0.016 0.000 1.119 155 R CA 1.144 57.222 56.100 -0.036 0.000 0.970 155 R CB -0.319 29.858 30.300 -0.205 0.000 0.864 155 R HN 0.714 nan 8.270 nan 0.000 0.440 156 R N 0.974 121.474 120.500 0.000 0.000 2.073 156 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 156 R C 1.937 178.251 176.300 0.024 0.000 1.134 156 R CA 1.889 58.000 56.100 0.018 0.000 0.952 156 R CB -0.441 29.868 30.300 0.015 0.000 0.850 156 R HN 0.204 nan 8.270 nan 0.000 0.433 157 E N 0.373 120.582 120.200 0.015 0.000 2.110 157 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 157 E C 1.982 178.583 176.600 0.001 0.000 0.988 157 E CA 1.682 58.088 56.400 0.010 0.000 0.804 157 E CB -0.251 29.453 29.700 0.006 0.000 0.745 157 E HN 0.576 nan 8.360 nan 0.000 0.458 158 S N 0.232 115.931 115.700 -0.001 0.000 2.402 158 S HA -0.111 4.358 4.470 -0.001 0.000 0.229 158 S C 1.915 176.489 174.600 -0.043 0.000 1.021 158 S CA 1.004 59.172 58.200 -0.052 0.000 0.974 158 S CB -0.202 62.980 63.200 -0.031 0.000 0.800 158 S HN 0.215 nan 8.310 nan 0.000 0.484 159 E N 1.328 121.539 120.200 0.019 0.000 2.072 159 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 159 E C 2.337 178.935 176.600 -0.003 0.000 0.985 159 E CA 0.882 57.292 56.400 0.017 0.000 0.801 159 E CB -0.142 29.597 29.700 0.066 0.000 0.750 159 E HN 0.613 nan 8.360 nan 0.000 0.452 160 R N 0.848 121.350 120.500 0.003 0.000 2.096 160 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 160 R C 2.125 178.421 176.300 -0.008 0.000 1.127 160 R CA 1.136 57.238 56.100 0.004 0.000 0.968 160 R CB -0.179 30.126 30.300 0.009 0.000 0.861 160 R HN 0.172 nan 8.270 nan 0.000 0.440 161 L N 0.427 121.635 121.223 -0.024 0.000 2.072 161 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 161 L C 2.420 179.258 176.870 -0.053 0.000 1.079 161 L CA 0.897 55.717 54.840 -0.032 0.000 0.752 161 L CB -0.287 41.743 42.059 -0.049 0.000 0.906 161 L HN 0.260 nan 8.230 nan 0.000 0.436 162 L N -0.770 120.406 121.223 -0.080 0.000 2.156 162 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 162 L C 1.872 178.716 176.870 -0.044 0.000 1.095 162 L CA 0.338 55.129 54.840 -0.083 0.000 0.770 162 L CB -0.164 41.828 42.059 -0.111 0.000 0.914 162 L HN 0.236 nan 8.230 nan 0.000 0.439 163 L N -0.201 121.006 121.223 -0.026 0.000 2.650 163 L HA 0.021 4.360 4.340 -0.001 0.000 0.235 163 L C 0.675 177.549 176.870 0.006 0.000 1.149 163 L CA 0.415 55.252 54.840 -0.005 0.000 0.887 163 L CB -1.856 40.204 42.059 0.001 0.000 1.021 163 L HN 0.197 nan 8.230 nan 0.000 0.441 164 N N -0.231 118.470 118.700 0.001 0.000 2.447 164 N HA 0.066 4.806 4.740 -0.001 0.000 0.263 164 N C 1.471 176.989 175.510 0.013 0.000 1.226 164 N CA 0.625 53.681 53.050 0.010 0.000 0.906 164 N CB 1.011 39.503 38.487 0.008 0.000 1.060 164 N HN 0.207 nan 8.380 nan 0.000 0.468 165 A N 3.742 126.575 122.820 0.022 0.000 1.997 165 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 165 A C 1.614 179.205 177.584 0.011 0.000 1.172 165 A CA 1.806 53.856 52.037 0.022 0.000 0.645 165 A CB -0.579 18.438 19.000 0.028 0.000 0.813 165 A HN 0.919 nan 8.150 nan 0.000 0.454 166 E N 0.176 120.383 120.200 0.010 0.000 2.274 166 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 166 E C -0.269 176.330 176.600 -0.002 0.000 0.996 166 E CA -0.014 56.389 56.400 0.005 0.000 0.840 166 E CB -0.258 29.448 29.700 0.011 0.000 0.772 166 E HN 0.494 nan 8.360 nan 0.000 0.491 167 N N 3.280 121.978 118.700 -0.005 0.000 2.440 167 N HA 0.047 4.787 4.740 -0.001 0.000 0.265 167 N C -2.182 173.313 175.510 -0.025 0.000 1.239 167 N CA -0.749 52.293 53.050 -0.014 0.000 0.909 167 N CB 0.219 38.695 38.487 -0.019 0.000 1.066 167 N HN 0.049 nan 8.380 nan 0.000 0.474 168 P HA 0.147 nan 4.420 nan 0.000 0.273 168 P C 0.054 177.300 177.300 -0.091 0.000 1.250 168 P CA -0.308 62.760 63.100 -0.053 0.000 0.793 168 P CB 0.827 32.504 31.700 -0.038 0.000 1.011 169 R N -0.275 120.134 120.500 -0.151 0.000 2.643 169 R HA 0.400 4.739 4.340 -0.001 0.000 0.270 169 R C 1.445 177.467 176.300 -0.464 0.000 1.061 169 R CA 1.553 57.493 56.100 -0.267 0.000 1.107 169 R CB -0.704 29.419 30.300 -0.296 0.000 0.999 169 R HN 0.870 nan 8.270 nan 0.000 0.460 170 G N 1.229 109.789 108.800 -0.401 0.000 2.141 170 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 170 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 170 G C 0.025 174.940 174.900 0.026 0.000 0.982 170 G CA 0.254 45.208 45.100 -0.243 0.000 0.662 170 G HN 0.609 nan 8.290 nan 0.000 0.527 171 T N 1.159 115.721 114.554 0.013 0.000 2.901 171 T HA 0.552 4.901 4.350 -0.001 0.000 0.301 171 T C 0.034 174.804 174.700 0.117 0.000 1.012 171 T CA 0.955 63.093 62.100 0.064 0.000 1.135 171 T CB 0.617 69.472 68.868 -0.022 0.000 0.936 171 T HN 1.055 nan 8.240 nan 0.000 0.539 172 F N 2.454 122.362 119.950 -0.070 0.000 2.726 172 F HA 0.875 5.401 4.527 -0.001 0.000 0.324 172 F C -1.810 173.937 175.800 -0.087 0.000 1.140 172 F CA -1.943 56.002 58.000 -0.092 0.000 0.964 172 F CB 0.979 39.923 39.000 -0.094 0.000 1.399 172 F HN 0.484 nan 8.300 nan 0.000 0.491 173 L N -0.466 120.684 121.223 -0.121 0.000 2.710 173 L HA 0.864 5.203 4.340 -0.001 0.000 0.260 173 L C -2.083 174.865 176.870 0.129 0.000 0.993 173 L CA -1.039 53.696 54.840 -0.175 0.000 0.877 173 L CB 1.458 43.084 42.059 -0.721 0.000 1.461 173 L HN 0.639 nan 8.230 nan 0.000 0.413 174 V N 1.300 121.378 119.914 0.273 0.000 2.604 174 V HA 0.912 5.031 4.120 -0.001 0.000 0.305 174 V C -0.217 175.965 176.094 0.145 0.000 1.043 174 V CA -0.359 62.115 62.300 0.291 0.000 0.888 174 V CB 1.873 33.983 31.823 0.478 0.000 0.995 174 V HN 1.047 nan 8.190 nan 0.000 0.429 175 R N 2.225 122.811 120.500 0.144 0.000 2.831 175 R HA 0.705 5.044 4.340 -0.001 0.000 0.266 175 R C -1.068 175.362 176.300 0.215 0.000 1.051 175 R CA -1.097 55.032 56.100 0.050 0.000 0.943 175 R CB 1.769 32.091 30.300 0.038 0.000 1.228 175 R HN 0.523 nan 8.270 nan 0.000 0.467 176 E N 0.934 121.220 120.200 0.142 0.000 2.354 176 E HA 0.118 4.467 4.350 -0.001 0.000 0.269 176 E C -0.536 176.080 176.600 0.025 0.000 1.036 176 E CA -0.420 56.031 56.400 0.085 0.000 0.876 176 E CB 1.427 31.158 29.700 0.051 0.000 1.009 176 E HN 0.463 nan 8.360 nan 0.000 0.416 177 S N 2.003 117.684 115.700 -0.032 0.000 2.565 177 S HA 0.012 4.481 4.470 -0.001 0.000 0.276 177 S C 0.630 175.213 174.600 -0.028 0.000 1.326 177 S CA -0.229 57.961 58.200 -0.017 0.000 1.045 177 S CB 0.790 63.975 63.200 -0.024 0.000 0.918 177 S HN 0.518 nan 8.310 nan 0.000 0.505 178 E N 1.713 121.900 120.200 -0.023 0.000 2.190 178 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 178 E C 1.845 178.433 176.600 -0.020 0.000 0.978 178 E CA 1.154 57.542 56.400 -0.020 0.000 0.839 178 E CB -0.007 29.680 29.700 -0.022 0.000 0.787 178 E HN 0.936 nan 8.360 nan 0.000 0.473 179 T N -1.943 112.596 114.554 -0.024 0.000 3.054 179 T HA 0.036 4.386 4.350 -0.001 0.000 0.259 179 T C 0.960 175.651 174.700 -0.015 0.000 1.092 179 T CA 0.286 62.374 62.100 -0.019 0.000 1.121 179 T CB 0.261 69.115 68.868 -0.023 0.000 0.912 179 T HN -0.184 nan 8.240 nan 0.000 0.489 180 T N 2.529 117.071 114.554 -0.020 0.000 2.963 180 T HA 0.462 4.811 4.350 -0.001 0.000 0.328 180 T C -0.646 174.031 174.700 -0.037 0.000 1.048 180 T CA -0.811 61.278 62.100 -0.019 0.000 1.033 180 T CB 1.431 70.292 68.868 -0.011 0.000 1.010 180 T HN -0.021 nan 8.240 nan 0.000 0.469 181 K N 1.541 121.924 120.400 -0.029 0.000 2.527 181 K HA 0.398 4.718 4.320 -0.001 0.000 0.278 181 K C 1.507 178.074 176.600 -0.055 0.000 0.981 181 K CA 1.220 57.484 56.287 -0.039 0.000 1.009 181 K CB -0.125 32.367 32.500 -0.014 0.000 0.895 181 K HN 0.834 nan 8.250 nan 0.000 0.493 182 G N 0.510 109.252 108.800 -0.097 0.000 2.234 182 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 182 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 182 G C 0.270 175.054 174.900 -0.194 0.000 0.987 182 G CA 0.380 45.421 45.100 -0.098 0.000 0.625 182 G HN 0.879 nan 8.290 nan 0.000 0.532 183 A N -0.816 121.873 122.820 -0.219 0.000 2.269 183 A HA 0.898 5.217 4.320 -0.001 0.000 0.319 183 A C -0.321 177.018 177.584 -0.408 0.000 1.110 183 A CA -0.400 51.536 52.037 -0.167 0.000 0.847 183 A CB 0.915 19.892 19.000 -0.037 0.000 1.161 183 A HN 0.669 nan 8.150 nan 0.000 0.497 184 Y N -1.555 118.845 120.300 0.167 0.000 2.753 184 Y HA 0.654 5.203 4.550 -0.001 0.000 0.324 184 Y C 0.187 176.166 175.900 0.131 0.000 1.147 184 Y CA -0.725 57.476 58.100 0.169 0.000 1.173 184 Y CB 1.876 40.463 38.460 0.211 0.000 1.361 184 Y HN 0.882 nan 8.280 nan 0.000 0.545 185 C N 1.764 121.255 119.300 0.319 0.000 2.811 185 C HA 0.667 5.126 4.460 -0.001 0.000 0.352 185 C C -1.845 173.276 174.990 0.218 0.000 1.098 185 C CA -0.813 58.341 59.018 0.227 0.000 1.295 185 C CB 0.037 27.885 27.740 0.179 0.000 1.758 185 C HN 0.752 nan 8.230 nan 0.000 0.488 186 L N 5.711 127.053 121.223 0.199 0.000 2.262 186 L HA 0.662 5.001 4.340 -0.001 0.000 0.288 186 L C -0.091 176.884 176.870 0.174 0.000 1.035 186 L CA 0.695 55.631 54.840 0.161 0.000 0.820 186 L CB 1.422 43.514 42.059 0.055 0.000 1.204 186 L HN 0.780 nan 8.230 nan 0.000 0.424 187 S N 4.214 119.965 115.700 0.085 0.000 2.462 187 S HA 0.792 5.261 4.470 -0.001 0.000 0.294 187 S C -0.606 173.972 174.600 -0.037 0.000 1.144 187 S CA -0.632 57.506 58.200 -0.102 0.000 1.088 187 S CB 1.536 64.615 63.200 -0.202 0.000 1.009 187 S HN 0.443 nan 8.310 nan 0.000 0.484 188 V N 2.195 122.074 119.914 -0.058 0.000 2.735 188 V HA 0.616 4.735 4.120 -0.001 0.000 0.310 188 V C 0.119 176.190 176.094 -0.039 0.000 1.061 188 V CA -1.067 61.244 62.300 0.018 0.000 0.913 188 V CB 2.017 33.897 31.823 0.096 0.000 1.005 188 V HN 0.913 nan 8.190 nan 0.000 0.428 189 S N 1.814 117.498 115.700 -0.027 0.000 2.537 189 S HA 0.662 5.131 4.470 -0.001 0.000 0.275 189 S C -0.790 173.798 174.600 -0.021 0.000 1.272 189 S CA -0.261 57.917 58.200 -0.037 0.000 1.050 189 S CB 1.283 64.461 63.200 -0.037 0.000 0.961 189 S HN 0.926 nan 8.310 nan 0.000 0.496 190 D N 0.872 121.276 120.400 0.007 0.000 2.570 190 D HA 0.603 5.243 4.640 -0.001 0.000 0.244 190 D C -1.849 174.517 176.300 0.110 0.000 1.178 190 D CA -0.659 53.372 54.000 0.052 0.000 0.881 190 D CB 1.511 42.342 40.800 0.051 0.000 1.453 190 D HN 0.502 nan 8.370 nan 0.000 0.447 191 F N 1.730 121.673 119.950 -0.011 0.000 2.518 191 F HA 0.423 4.950 4.527 -0.001 0.000 0.323 191 F C -1.322 174.480 175.800 0.003 0.000 1.129 191 F CA -0.639 57.356 58.000 -0.009 0.000 0.920 191 F CB 1.605 40.598 39.000 -0.011 0.000 1.160 191 F HN 0.119 nan 8.300 nan 0.000 0.440 192 D N 3.920 123.982 120.400 -0.563 0.000 2.256 192 D HA 0.166 4.805 4.640 -0.001 0.000 0.246 192 D C 0.453 176.437 176.300 -0.528 0.000 1.042 192 D CA -0.318 53.473 54.000 -0.348 0.000 0.841 192 D CB 1.358 42.015 40.800 -0.239 0.000 1.223 192 D HN 0.830 nan 8.370 nan 0.000 0.470 193 N N 1.685 120.294 118.700 -0.153 0.000 2.571 193 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 193 N C 0.401 175.854 175.510 -0.096 0.000 1.154 193 N CA -0.109 52.916 53.050 -0.042 0.000 0.907 193 N CB 0.366 38.905 38.487 0.086 0.000 0.977 193 N HN 0.150 nan 8.380 nan 0.000 0.449 194 A N 0.309 123.042 122.820 -0.146 0.000 2.663 194 A HA 0.303 4.622 4.320 -0.001 0.000 0.273 194 A C 0.708 178.205 177.584 -0.146 0.000 0.932 194 A CA -0.612 51.357 52.037 -0.113 0.000 1.055 194 A CB 0.127 19.087 19.000 -0.068 0.000 1.206 194 A HN 0.305 nan 8.150 nan 0.000 0.485 195 K N -1.571 118.692 120.400 -0.228 0.000 2.084 195 K HA 0.296 4.615 4.320 -0.001 0.000 0.146 195 K C 0.925 177.330 176.600 -0.324 0.000 2.005 195 K CA 1.078 57.232 56.287 -0.221 0.000 1.016 195 K CB -0.516 31.879 32.500 -0.176 0.000 1.999 195 K HN 1.625 nan 8.250 nan 0.000 0.451 196 G N 1.668 110.114 108.800 -0.590 0.000 2.575 196 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.267 196 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.267 196 G C -0.628 173.872 174.900 -0.667 0.000 1.264 196 G CA -0.005 44.552 45.100 -0.904 0.000 0.935 196 G HN 0.229 nan 8.290 nan 0.000 0.568 197 L N 2.146 123.236 121.223 -0.223 0.000 2.490 197 L HA 0.493 4.832 4.340 -0.001 0.000 0.274 197 L C 0.717 177.550 176.870 -0.062 0.000 1.201 197 L CA 1.245 56.090 54.840 0.008 0.000 0.869 197 L CB -0.015 42.109 42.059 0.107 0.000 1.123 197 L HN 1.244 nan 8.230 nan 0.000 0.484 198 N N 1.789 120.464 118.700 -0.041 0.000 2.859 198 N HA 0.575 5.314 4.740 -0.001 0.000 0.250 198 N C -1.932 173.548 175.510 -0.050 0.000 1.341 198 N CA -1.062 51.956 53.050 -0.053 0.000 0.881 198 N CB 1.353 39.794 38.487 -0.077 0.000 1.516 198 N HN 0.165 nan 8.380 nan 0.000 0.503 199 V N 0.567 120.442 119.914 -0.065 0.000 2.459 199 V HA 0.495 4.614 4.120 -0.001 0.000 0.295 199 V C -0.506 175.480 176.094 -0.181 0.000 1.029 199 V CA -0.636 61.584 62.300 -0.134 0.000 0.874 199 V CB 1.437 33.159 31.823 -0.169 0.000 0.985 199 V HN 0.610 nan 8.190 nan 0.000 0.438 200 K N 4.024 124.282 120.400 -0.236 0.000 2.244 200 K HA 0.550 4.869 4.320 -0.001 0.000 0.260 200 K C -0.909 175.404 176.600 -0.479 0.000 0.951 200 K CA -0.630 55.476 56.287 -0.301 0.000 0.826 200 K CB 1.758 34.127 32.500 -0.220 0.000 1.108 200 K HN 0.693 nan 8.250 nan 0.000 0.433 201 H N 2.331 121.165 119.070 -0.393 0.000 2.466 201 H HA 0.289 4.844 4.556 -0.001 0.000 0.338 201 H C -0.904 174.157 175.328 -0.445 0.000 1.091 201 H CA -0.466 55.418 56.048 -0.274 0.000 1.207 201 H CB 1.126 30.801 29.762 -0.145 0.000 1.466 201 H HN 0.466 nan 8.280 nan 0.000 0.493 202 Y N 1.301 121.646 120.300 0.075 0.000 2.326 202 Y HA 0.174 4.723 4.550 -0.001 0.000 0.329 202 Y C 0.500 176.426 175.900 0.044 0.000 0.973 202 Y CA -0.802 57.314 58.100 0.028 0.000 1.162 202 Y CB 1.534 39.969 38.460 -0.043 0.000 1.147 202 Y HN 0.404 nan 8.280 nan 0.000 0.456 203 K N 4.063 124.558 120.400 0.158 0.000 2.368 203 K HA 0.411 4.731 4.320 -0.001 0.000 0.282 203 K C -0.908 175.743 176.600 0.084 0.000 1.035 203 K CA -0.093 56.259 56.287 0.108 0.000 0.973 203 K CB 0.435 32.968 32.500 0.055 0.000 0.957 203 K HN 0.711 nan 8.250 nan 0.000 0.474 204 I N 5.773 126.418 120.570 0.124 0.000 2.312 204 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 204 I C 0.280 176.460 176.117 0.105 0.000 1.008 204 I CA -0.569 60.805 61.300 0.124 0.000 1.226 204 I CB 1.165 39.326 38.000 0.268 0.000 1.371 204 I HN 0.453 nan 8.210 nan 0.000 0.468 205 R N 5.383 125.785 120.500 -0.163 0.000 2.540 205 R HA 0.460 4.799 4.340 -0.001 0.000 0.287 205 R C -0.388 175.910 176.300 -0.004 0.000 0.980 205 R CA -0.963 55.065 56.100 -0.121 0.000 0.966 205 R CB 2.024 32.181 30.300 -0.238 0.000 1.106 205 R HN 0.443 nan 8.270 nan 0.000 0.480 206 K N 3.911 124.352 120.400 0.068 0.000 2.389 206 K HA 0.249 4.569 4.320 -0.001 0.000 0.261 206 K C 0.032 176.640 176.600 0.013 0.000 1.014 206 K CA -0.417 55.813 56.287 -0.095 0.000 0.920 206 K CB 0.726 33.083 32.500 -0.239 0.000 1.149 206 K HN 0.462 nan 8.250 nan 0.000 0.444 207 L N 2.487 123.766 121.223 0.092 0.000 2.428 207 L HA -0.138 4.201 4.340 -0.001 0.000 0.266 207 L C 1.590 178.460 176.870 -0.000 0.000 1.269 207 L CA 0.227 55.111 54.840 0.073 0.000 0.821 207 L CB 0.356 42.430 42.059 0.026 0.000 1.095 207 L HN 0.753 nan 8.230 nan 0.000 0.559 208 D N -0.838 119.562 120.400 0.000 0.000 2.149 208 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 208 D C 1.908 178.195 176.300 -0.021 0.000 0.972 208 D CA 1.405 55.401 54.000 -0.008 0.000 0.835 208 D CB -0.131 40.667 40.800 -0.004 0.000 0.966 208 D HN 0.555 nan 8.370 nan 0.000 0.476 209 S N 0.246 115.929 115.700 -0.030 0.000 2.344 209 S HA 0.076 4.545 4.470 -0.001 0.000 0.217 209 S C 2.029 176.604 174.600 -0.042 0.000 1.033 209 S CA 1.513 59.693 58.200 -0.034 0.000 1.017 209 S CB -0.266 62.910 63.200 -0.041 0.000 0.941 209 S HN 0.553 nan 8.310 nan 0.000 0.430 210 G N 0.020 108.781 108.800 -0.065 0.000 4.080 210 G HA2 0.242 4.201 3.960 -0.001 0.000 0.219 210 G HA3 0.242 4.201 3.960 -0.001 0.000 0.219 210 G C 0.281 175.084 174.900 -0.161 0.000 0.843 210 G CA -0.196 44.842 45.100 -0.104 0.000 0.856 210 G HN 0.766 nan 8.290 nan 0.000 0.616 211 G N 0.175 108.928 108.800 -0.077 0.000 2.559 211 G HA2 0.417 4.376 3.960 -0.001 0.000 0.235 211 G HA3 0.417 4.376 3.960 -0.001 0.000 0.235 211 G C -0.812 174.098 174.900 0.017 0.000 1.266 211 G CA 0.079 45.182 45.100 0.005 0.000 0.847 211 G HN 0.124 nan 8.290 nan 0.000 0.583 212 F N 1.118 121.258 119.950 0.318 0.000 2.482 212 F HA 0.579 5.105 4.527 -0.001 0.000 0.331 212 F C -0.165 175.948 175.800 0.521 0.000 1.115 212 F CA -0.461 57.763 58.000 0.372 0.000 0.955 212 F CB 1.994 41.181 39.000 0.312 0.000 1.136 212 F HN 0.614 nan 8.300 nan 0.000 0.452 213 Y N 1.663 122.233 120.300 0.450 0.000 2.624 213 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 213 Y C -0.851 175.241 175.900 0.320 0.000 1.155 213 Y CA -1.403 56.925 58.100 0.380 0.000 1.046 213 Y CB 0.696 39.269 38.460 0.189 0.000 1.316 213 Y HN 0.451 nan 8.280 nan 0.000 0.457 214 I N 0.445 121.189 120.570 0.289 0.000 3.194 214 I HA 0.081 4.250 4.170 -0.001 0.000 0.271 214 I C 0.507 176.785 176.117 0.268 0.000 1.150 214 I CA 0.663 62.055 61.300 0.153 0.000 1.440 214 I CB 0.833 38.891 38.000 0.096 0.000 1.276 214 I HN 0.776 nan 8.210 nan 0.000 0.457 215 T N -1.395 113.391 114.554 0.387 0.000 2.829 215 T HA 0.209 4.559 4.350 -0.001 0.000 0.280 215 T C 0.853 175.767 174.700 0.357 0.000 0.999 215 T CA -0.367 61.937 62.100 0.340 0.000 0.983 215 T CB 1.796 70.800 68.868 0.227 0.000 0.968 215 T HN -0.045 nan 8.240 nan 0.000 0.446 216 S N 2.417 118.239 115.700 0.204 0.000 2.440 216 S HA -0.102 4.367 4.470 -0.001 0.000 0.238 216 S C 1.875 176.406 174.600 -0.114 0.000 1.010 216 S CA 1.401 59.526 58.200 -0.124 0.000 0.972 216 S CB -0.221 62.884 63.200 -0.159 0.000 0.774 216 S HN 0.804 nan 8.310 nan 0.000 0.501 217 R N 0.917 121.402 120.500 -0.025 0.000 2.323 217 R HA 0.104 4.444 4.340 -0.001 0.000 0.198 217 R C -0.429 175.809 176.300 -0.103 0.000 0.988 217 R CA 0.490 56.556 56.100 -0.056 0.000 1.041 217 R CB -0.400 29.892 30.300 -0.014 0.000 0.926 217 R HN 0.098 nan 8.270 nan 0.000 0.476 218 T N 0.583 115.071 114.554 -0.110 0.000 3.355 218 T HA 0.251 4.601 4.350 -0.001 0.000 0.324 218 T C -1.174 173.265 174.700 -0.435 0.000 0.932 218 T CA -0.974 60.941 62.100 -0.308 0.000 1.032 218 T CB 1.472 70.218 68.868 -0.205 0.000 1.027 218 T HN 0.203 nan 8.240 nan 0.000 0.456 219 Q N 2.089 121.510 119.800 -0.632 0.000 2.359 219 Q HA 0.872 5.211 4.340 -0.001 0.000 0.275 219 Q C -1.306 174.190 176.000 -0.838 0.000 1.082 219 Q CA -1.154 54.373 55.803 -0.460 0.000 0.849 219 Q CB 2.168 30.814 28.738 -0.153 0.000 1.377 219 Q HN 0.560 nan 8.270 nan 0.000 0.452 220 F N -0.397 119.644 119.950 0.152 0.000 2.613 220 F HA 0.311 4.837 4.527 -0.001 0.000 0.310 220 F C 0.303 176.247 175.800 0.240 0.000 1.085 220 F CA -1.108 56.971 58.000 0.131 0.000 0.945 220 F CB 1.329 40.390 39.000 0.102 0.000 1.298 220 F HN 0.442 nan 8.300 nan 0.000 0.455 221 N N -0.019 118.894 118.700 0.355 0.000 2.521 221 N HA 0.081 4.820 4.740 -0.001 0.000 0.188 221 N C -0.423 175.350 175.510 0.439 0.000 1.146 221 N CA 0.456 53.692 53.050 0.311 0.000 0.893 221 N CB 0.198 38.790 38.487 0.174 0.000 0.975 221 N HN 0.568 nan 8.380 nan 0.000 0.451 222 S N -1.761 114.194 115.700 0.425 0.000 2.567 222 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 222 S C 0.146 174.616 174.600 -0.216 0.000 1.152 222 S CA -0.822 57.464 58.200 0.143 0.000 0.835 222 S CB 0.757 64.005 63.200 0.080 0.000 1.115 222 S HN -0.171 nan 8.310 nan 0.000 0.459 223 L N 1.839 122.719 121.223 -0.571 0.000 2.046 223 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 223 L C 2.970 179.723 176.870 -0.194 0.000 1.077 223 L CA 2.059 56.598 54.840 -0.501 0.000 0.747 223 L CB -1.186 40.599 42.059 -0.456 0.000 0.896 223 L HN 0.882 nan 8.230 nan 0.000 0.432 224 Q N -1.058 118.767 119.800 0.041 0.000 2.226 224 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 224 Q C 2.018 177.995 176.000 -0.038 0.000 0.975 224 Q CA 1.342 57.250 55.803 0.175 0.000 0.866 224 Q CB -0.509 28.384 28.738 0.258 0.000 0.915 224 Q HN 0.570 nan 8.270 nan 0.000 0.440 225 Q N 0.696 120.448 119.800 -0.079 0.000 2.049 225 Q HA 0.026 4.366 4.340 -0.001 0.000 0.198 225 Q C 2.246 177.999 176.000 -0.413 0.000 0.971 225 Q CA 0.761 56.512 55.803 -0.087 0.000 0.833 225 Q CB -0.028 28.765 28.738 0.093 0.000 0.896 225 Q HN 0.368 nan 8.270 nan 0.000 0.434 226 L N -0.032 120.745 121.223 -0.743 0.000 1.971 226 L HA -0.243 4.096 4.340 -0.001 0.000 0.215 226 L C 2.129 178.559 176.870 -0.733 0.000 1.072 226 L CA 1.268 55.273 54.840 -1.392 0.000 0.758 226 L CB -0.319 41.258 42.059 -0.804 0.000 0.889 226 L HN 0.091 nan 8.230 nan 0.000 0.433 227 V N 0.188 119.758 119.914 -0.574 0.000 2.392 227 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 227 V C 2.754 178.579 176.094 -0.449 0.000 1.059 227 V CA 1.773 63.700 62.300 -0.622 0.000 1.051 227 V CB -1.103 30.078 31.823 -1.070 0.000 0.658 227 V HN 0.638 nan 8.190 nan 0.000 0.455 228 A N -1.258 121.378 122.820 -0.306 0.000 1.969 228 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 228 A C 2.128 179.619 177.584 -0.155 0.000 1.169 228 A CA 1.868 53.805 52.037 -0.167 0.000 0.635 228 A CB -0.635 18.328 19.000 -0.063 0.000 0.810 228 A HN 0.627 nan 8.150 nan 0.000 0.445 229 Y N -0.656 119.431 120.300 -0.354 0.000 2.133 229 Y HA -0.180 4.369 4.550 -0.001 0.000 0.287 229 Y C 1.826 177.516 175.900 -0.350 0.000 1.134 229 Y CA 1.513 59.413 58.100 -0.333 0.000 1.133 229 Y CB -0.647 37.563 38.460 -0.417 0.000 0.987 229 Y HN 0.368 nan 8.280 nan 0.000 0.502 230 Y N -0.330 119.743 120.300 -0.379 0.000 2.632 230 Y HA -0.026 4.524 4.550 -0.001 0.000 0.301 230 Y C 2.425 178.063 175.900 -0.436 0.000 1.172 230 Y CA 1.005 58.835 58.100 -0.450 0.000 1.328 230 Y CB -0.536 37.690 38.460 -0.391 0.000 1.016 230 Y HN 0.079 nan 8.280 nan 0.000 0.529 231 S N -0.797 114.719 115.700 -0.305 0.000 2.501 231 S HA -0.008 4.461 4.470 -0.001 0.000 0.220 231 S C 1.684 176.125 174.600 -0.265 0.000 0.997 231 S CA 0.488 58.531 58.200 -0.262 0.000 0.919 231 S CB 0.123 63.194 63.200 -0.215 0.000 0.778 231 S HN 0.490 nan 8.310 nan 0.000 0.523 232 K N 0.074 120.237 120.400 -0.395 0.000 2.350 232 K HA 0.193 4.512 4.320 -0.001 0.000 0.196 232 K C -0.175 175.924 176.600 -0.836 0.000 1.084 232 K CA 0.485 56.418 56.287 -0.590 0.000 0.967 232 K CB 0.315 32.416 32.500 -0.666 0.000 0.950 232 K HN 0.305 nan 8.250 nan 0.000 0.512 233 H N -0.908 117.923 119.070 -0.399 0.000 2.877 233 H HA 0.292 4.847 4.556 -0.001 0.000 0.347 233 H C 0.203 175.383 175.328 -0.247 0.000 1.042 233 H CA -0.464 55.380 56.048 -0.339 0.000 1.276 233 H CB 2.120 31.635 29.762 -0.412 0.000 1.681 233 H HN 0.047 nan 8.280 nan 0.000 0.521 234 A N 2.141 124.947 122.820 -0.024 0.000 1.908 234 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 234 A C 0.595 178.246 177.584 0.112 0.000 1.181 234 A CA 1.330 53.365 52.037 -0.003 0.000 0.627 234 A CB -0.551 18.406 19.000 -0.073 0.000 0.818 234 A HN 0.916 nan 8.150 nan 0.000 0.445 235 D N -2.096 118.372 120.400 0.114 0.000 2.810 235 D HA -0.057 4.582 4.640 -0.001 0.000 0.224 235 D C 1.000 177.408 176.300 0.179 0.000 1.222 235 D CA 1.993 56.107 54.000 0.191 0.000 0.698 235 D CB -1.297 39.719 40.800 0.361 0.000 0.961 235 D HN 1.172 nan 8.370 nan 0.000 0.403 236 G N -1.337 107.505 108.800 0.071 0.000 2.234 236 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.235 236 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.235 236 G C 0.466 175.342 174.900 -0.041 0.000 0.997 236 G CA 0.105 45.227 45.100 0.037 0.000 0.623 236 G HN 0.518 nan 8.290 nan 0.000 0.514 237 L N 1.177 122.306 121.223 -0.156 0.000 2.421 237 L HA 0.286 4.626 4.340 -0.001 0.000 0.263 237 L C 2.715 179.560 176.870 -0.041 0.000 1.122 237 L CA -0.414 54.256 54.840 -0.284 0.000 0.804 237 L CB 0.876 42.591 42.059 -0.573 0.000 1.150 237 L HN 0.528 nan 8.230 nan 0.000 0.457 238 C N -1.017 118.343 119.300 0.101 0.000 2.409 238 C HA -0.053 4.406 4.460 -0.001 0.000 0.284 238 C C 0.841 175.919 174.990 0.146 0.000 1.354 238 C CA 0.246 59.346 59.018 0.137 0.000 1.787 238 C CB -1.409 26.438 27.740 0.179 0.000 1.900 238 C HN 0.860 nan 8.230 nan 0.000 0.520 239 H N -0.268 118.788 119.070 -0.023 0.000 3.043 239 H HA 0.311 4.866 4.556 -0.001 0.000 0.317 239 H C -1.010 174.272 175.328 -0.076 0.000 1.321 239 H CA -0.525 55.507 56.048 -0.028 0.000 1.243 239 H CB 1.117 30.879 29.762 0.000 0.000 1.924 239 H HN 0.346 nan 8.280 nan 0.000 0.527 240 R N 2.887 123.327 120.500 -0.100 0.000 2.590 240 R HA 0.193 4.532 4.340 -0.001 0.000 0.274 240 R C -0.121 176.251 176.300 0.120 0.000 1.061 240 R CA -0.412 55.672 56.100 -0.027 0.000 1.081 240 R CB 0.332 30.555 30.300 -0.128 0.000 0.984 240 R HN 0.436 nan 8.270 nan 0.000 0.448 241 L N 4.987 126.141 121.223 -0.116 0.000 2.500 241 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 241 L C 1.515 178.353 176.870 -0.053 0.000 1.149 241 L CA 0.119 54.805 54.840 -0.257 0.000 0.897 241 L CB 0.921 42.492 42.059 -0.813 0.000 1.178 241 L HN 0.957 nan 8.230 nan 0.000 0.473 242 T N -1.889 112.733 114.554 0.114 0.000 3.085 242 T HA 0.095 4.444 4.350 -0.001 0.000 0.241 242 T C 0.792 175.605 174.700 0.189 0.000 0.988 242 T CA 0.062 62.241 62.100 0.131 0.000 1.117 242 T CB 0.593 69.518 68.868 0.095 0.000 0.978 242 T HN 0.432 nan 8.240 nan 0.000 0.454 243 T N 2.120 116.812 114.554 0.230 0.000 2.886 243 T HA 0.647 4.996 4.350 -0.001 0.000 0.292 243 T C -0.774 173.946 174.700 0.034 0.000 1.012 243 T CA -0.549 61.637 62.100 0.144 0.000 0.982 243 T CB 2.301 71.204 68.868 0.058 0.000 1.018 243 T HN 0.186 nan 8.240 nan 0.000 0.451 244 V N 2.148 122.026 119.914 -0.059 0.000 2.572 244 V HA 0.105 4.225 4.120 -0.001 0.000 0.291 244 V C 1.166 177.170 176.094 -0.150 0.000 1.039 244 V CA -0.774 61.353 62.300 -0.289 0.000 1.055 244 V CB 0.735 32.525 31.823 -0.055 0.000 0.969 244 V HN 1.117 nan 8.190 nan 0.000 0.482 245 C N 9.469 128.640 119.300 -0.216 0.000 2.592 245 C HA 0.211 4.670 4.460 -0.001 0.000 0.408 245 C C -1.272 173.777 174.990 0.098 0.000 1.436 245 C CA -1.104 57.851 59.018 -0.106 0.000 1.595 245 C CB -0.582 26.970 27.740 -0.314 0.000 2.487 245 C HN 0.811 nan 8.230 nan 0.000 0.610 246 P HA 0.371 nan 4.420 nan 0.000 0.276 246 P C -0.471 176.927 177.300 0.163 0.000 1.244 246 P CA 0.124 63.291 63.100 0.112 0.000 0.801 246 P CB 1.186 32.923 31.700 0.061 0.000 1.006 247 T N -0.614 114.033 114.554 0.155 0.000 2.816 247 T HA 0.492 4.842 4.350 -0.001 0.000 0.299 247 T C -0.827 173.907 174.700 0.058 0.000 1.230 247 T CA -0.494 61.690 62.100 0.141 0.000 1.007 247 T CB 0.750 69.742 68.868 0.205 0.000 1.289 247 T HN 0.464 nan 8.240 nan 0.000 0.508 248 S N 1.582 117.282 115.700 0.001 0.000 2.617 248 S HA 0.593 5.063 4.470 -0.001 0.000 0.283 248 S C -0.239 174.234 174.600 -0.210 0.000 1.189 248 S CA -0.894 57.270 58.200 -0.059 0.000 1.036 248 S CB 0.650 63.824 63.200 -0.043 0.000 1.014 248 S HN 0.729 nan 8.310 nan 0.000 0.522 249 K N 2.223 122.463 120.400 -0.265 0.000 2.524 249 K HA 0.161 4.480 4.320 -0.001 0.000 0.279 249 K C -2.173 174.139 176.600 -0.479 0.000 0.993 249 K CA -0.815 55.126 56.287 -0.577 0.000 1.030 249 K CB -0.168 32.187 32.500 -0.242 0.000 0.891 249 K HN 0.507 nan 8.250 nan 0.000 0.488 250 P HA 0.044 nan 4.420 nan 0.000 0.276 250 P C -0.882 176.389 177.300 -0.048 0.000 1.244 250 P CA -0.466 62.431 63.100 -0.339 0.000 0.801 250 P CB 0.624 32.092 31.700 -0.386 0.000 1.006 251 Q N 0.441 120.246 119.800 0.008 0.000 2.332 251 Q HA 0.180 4.519 4.340 -0.001 0.000 0.263 251 Q C 0.506 176.583 176.000 0.128 0.000 0.979 251 Q CA 0.330 56.204 55.803 0.119 0.000 0.885 251 Q CB 0.394 29.182 28.738 0.084 0.000 1.218 251 Q HN 0.545 nan 8.270 nan 0.000 0.405 252 T N -0.167 114.489 114.554 0.171 0.000 2.849 252 T HA 0.208 4.557 4.350 -0.001 0.000 0.284 252 T C 0.234 174.998 174.700 0.106 0.000 1.004 252 T CA -0.906 61.200 62.100 0.010 0.000 1.021 252 T CB 0.914 69.763 68.868 -0.031 0.000 1.013 252 T HN 0.226 nan 8.240 nan 0.000 0.527 253 Q N 1.373 121.166 119.800 -0.011 0.000 2.441 253 Q HA 0.543 4.883 4.340 -0.001 0.000 0.234 253 Q C 0.729 176.919 176.000 0.316 0.000 1.078 253 Q CA 0.655 56.519 55.803 0.102 0.000 0.907 253 Q CB 0.219 28.950 28.738 -0.013 0.000 1.269 253 Q HN 1.297 nan 8.270 nan 0.000 0.502 254 G N 0.859 109.891 108.800 0.387 0.000 2.662 254 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.686 254 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.686 254 G C 0.269 175.304 174.900 0.224 0.000 1.271 254 G CA -0.610 44.703 45.100 0.356 0.000 0.816 254 G HN 0.509 nan 8.290 nan 0.000 0.608 255 L N 0.680 121.803 121.223 -0.168 0.000 2.156 255 L HA 0.444 4.783 4.340 -0.001 0.000 0.208 255 L C 1.692 178.383 176.870 -0.297 0.000 1.095 255 L CA 2.029 56.584 54.840 -0.476 0.000 0.770 255 L CB -0.563 40.769 42.059 -1.211 0.000 0.914 255 L HN 1.486 nan 8.230 nan 0.000 0.439 256 A N -1.580 120.961 122.820 -0.466 0.000 2.540 256 A HA 0.296 4.615 4.320 -0.001 0.000 0.291 256 A C -1.058 175.795 177.584 -1.218 0.000 1.083 256 A CA -0.722 50.669 52.037 -1.076 0.000 0.650 256 A CB 0.650 19.375 19.000 -0.459 0.000 1.292 256 A HN -0.139 nan 8.150 nan 0.000 0.435 257 K N 0.988 120.457 120.400 -1.551 0.000 2.472 257 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 257 K C -0.537 175.795 176.600 -0.446 0.000 1.028 257 K CA 1.192 56.908 56.287 -0.951 0.000 1.045 257 K CB -0.104 31.835 32.500 -0.936 0.000 0.902 257 K HN 0.609 nan 8.250 nan 0.000 0.478 258 D N 0.288 120.546 120.400 -0.236 0.000 3.077 258 D HA -0.207 4.432 4.640 -0.001 0.000 0.217 258 D C -0.520 175.764 176.300 -0.026 0.000 1.162 258 D CA 1.327 55.271 54.000 -0.093 0.000 0.943 258 D CB -1.019 39.730 40.800 -0.086 0.000 1.122 258 D HN 0.620 nan 8.370 nan 0.000 0.413 259 A N -0.267 122.516 122.820 -0.061 0.000 2.309 259 A HA 0.463 4.782 4.320 -0.001 0.000 0.290 259 A C 0.582 178.255 177.584 0.149 0.000 1.206 259 A CA 0.079 52.114 52.037 -0.003 0.000 0.850 259 A CB 0.785 19.688 19.000 -0.161 0.000 1.118 259 A HN 0.482 nan 8.150 nan 0.000 0.523 260 W N 1.616 122.880 121.300 -0.061 0.000 5.121 260 W HA 0.152 4.811 4.660 -0.001 0.000 0.165 260 W C -0.706 175.813 176.519 -0.000 0.000 3.238 260 W CA -0.010 57.316 57.345 -0.032 0.000 1.826 260 W CB -0.070 29.381 29.460 -0.015 0.000 1.395 260 W HN 0.643 nan 8.180 nan 0.000 0.911 261 E N 2.953 123.031 120.200 -0.204 0.000 1.941 261 E HA 0.181 4.531 4.350 -0.001 0.000 0.275 261 E C 0.189 176.733 176.600 -0.094 0.000 1.113 261 E CA -0.181 56.045 56.400 -0.290 0.000 0.878 261 E CB 0.100 29.723 29.700 -0.128 0.000 1.070 261 E HN 0.187 nan 8.360 nan 0.000 0.399 262 I N 0.255 120.772 120.570 -0.088 0.000 2.664 262 I HA 0.568 4.738 4.170 -0.001 0.000 0.308 262 I C -2.176 173.957 176.117 0.027 0.000 0.984 262 I CA -2.791 58.531 61.300 0.035 0.000 1.213 262 I CB 0.990 39.068 38.000 0.130 0.000 1.379 262 I HN 0.171 nan 8.210 nan 0.000 0.501 263 P HA 0.121 nan 4.420 nan 0.000 0.276 263 P C 0.133 177.434 177.300 0.002 0.000 1.235 263 P CA -0.212 62.892 63.100 0.006 0.000 0.772 263 P CB 1.270 32.974 31.700 0.007 0.000 0.871 264 R N 3.332 123.785 120.500 -0.078 0.000 2.133 264 R HA -0.182 4.157 4.340 -0.001 0.000 0.247 264 R C 1.765 178.053 176.300 -0.020 0.000 1.151 264 R CA 1.767 57.790 56.100 -0.128 0.000 0.971 264 R CB -0.075 30.070 30.300 -0.258 0.000 0.866 264 R HN 0.548 nan 8.270 nan 0.000 0.447 265 E N 0.300 120.481 120.200 -0.032 0.000 2.478 265 E HA -0.090 4.260 4.350 -0.001 0.000 0.198 265 E C 1.111 177.692 176.600 -0.031 0.000 1.046 265 E CA 1.138 57.520 56.400 -0.030 0.000 0.870 265 E CB 0.074 29.745 29.700 -0.049 0.000 0.818 265 E HN 0.419 nan 8.360 nan 0.000 0.527 266 S N 0.255 115.954 115.700 -0.002 0.000 2.607 266 S HA 0.131 4.601 4.470 -0.001 0.000 0.224 266 S C 0.839 175.426 174.600 -0.021 0.000 0.969 266 S CA -0.254 57.905 58.200 -0.069 0.000 0.927 266 S CB -0.338 62.850 63.200 -0.020 0.000 0.772 266 S HN 0.145 nan 8.310 nan 0.000 0.533 267 L N 2.078 123.346 121.223 0.075 0.000 2.346 267 L HA 0.596 4.935 4.340 -0.001 0.000 0.274 267 L C -0.126 176.748 176.870 0.007 0.000 1.007 267 L CA -0.932 53.962 54.840 0.090 0.000 0.818 267 L CB 1.740 43.904 42.059 0.175 0.000 1.284 267 L HN 0.092 nan 8.230 nan 0.000 0.424 268 R N 4.005 124.486 120.500 -0.031 0.000 2.439 268 R HA 0.542 4.881 4.340 -0.001 0.000 0.310 268 R C -1.276 174.959 176.300 -0.107 0.000 0.955 268 R CA -0.766 55.288 56.100 -0.076 0.000 0.853 268 R CB 1.486 31.745 30.300 -0.068 0.000 1.171 268 R HN 0.518 nan 8.270 nan 0.000 0.449 269 L N 2.855 123.952 121.223 -0.210 0.000 2.331 269 L HA 0.198 4.537 4.340 -0.001 0.000 0.278 269 L C 0.928 177.719 176.870 -0.132 0.000 1.106 269 L CA 0.197 54.862 54.840 -0.292 0.000 0.824 269 L CB 0.956 42.510 42.059 -0.841 0.000 1.142 269 L HN 0.743 nan 8.230 nan 0.000 0.443 270 E N 1.747 122.005 120.200 0.098 0.000 2.357 270 E HA 0.162 4.511 4.350 -0.001 0.000 0.202 270 E C -0.720 176.068 176.600 0.313 0.000 0.855 270 E CA 0.165 56.653 56.400 0.147 0.000 1.048 270 E CB 1.193 30.921 29.700 0.048 0.000 1.037 270 E HN 0.347 nan 8.360 nan 0.000 0.499 271 V N 2.256 122.378 119.914 0.347 0.000 2.482 271 V HA 0.210 4.329 4.120 -0.001 0.000 0.295 271 V C -0.634 175.389 176.094 -0.118 0.000 1.026 271 V CA -1.014 61.370 62.300 0.141 0.000 0.856 271 V CB 1.625 33.457 31.823 0.015 0.000 1.001 271 V HN 0.046 nan 8.190 nan 0.000 0.424 272 K N 3.537 123.465 120.400 -0.788 0.000 2.447 272 K HA 0.286 4.605 4.320 -0.001 0.000 0.281 272 K C 0.553 176.789 176.600 -0.607 0.000 1.031 272 K CA 0.037 55.453 56.287 -1.452 0.000 1.019 272 K CB 0.550 32.149 32.500 -1.501 0.000 0.918 272 K HN 0.675 nan 8.250 nan 0.000 0.476 273 L N 2.728 123.677 121.223 -0.456 0.000 2.408 273 L HA 0.293 4.632 4.340 -0.001 0.000 0.215 273 L C 1.059 177.824 176.870 -0.175 0.000 1.081 273 L CA 0.242 54.968 54.840 -0.190 0.000 0.840 273 L CB 0.358 42.394 42.059 -0.038 0.000 1.002 273 L HN 0.908 nan 8.230 nan 0.000 0.468 274 G N -0.768 107.891 108.800 -0.236 0.000 2.328 274 G HA2 0.230 4.189 3.960 -0.001 0.000 0.295 274 G HA3 0.230 4.189 3.960 -0.001 0.000 0.295 274 G C -1.801 173.016 174.900 -0.138 0.000 1.413 274 G CA -0.555 44.452 45.100 -0.156 0.000 0.817 274 G HN -0.151 nan 8.290 nan 0.000 0.546 275 Q N 0.191 119.938 119.800 -0.089 0.000 2.347 275 Q HA 0.504 4.843 4.340 -0.001 0.000 0.265 275 Q C 0.557 176.532 176.000 -0.042 0.000 1.024 275 Q CA -0.413 55.356 55.803 -0.058 0.000 0.731 275 Q CB 1.871 30.576 28.738 -0.055 0.000 1.245 275 Q HN 0.858 nan 8.270 nan 0.000 0.472 276 G N 0.180 108.966 108.800 -0.024 0.000 2.546 276 G HA2 0.010 3.969 3.960 -0.001 0.000 0.239 276 G HA3 0.010 3.969 3.960 -0.001 0.000 0.239 276 G C 0.645 175.502 174.900 -0.072 0.000 1.476 276 G CA -0.105 44.983 45.100 -0.020 0.000 1.064 276 G HN 0.699 nan 8.290 nan 0.000 0.561 277 C N -1.932 117.293 119.300 -0.126 0.000 2.611 277 C HA 0.427 4.886 4.460 -0.001 0.000 0.282 277 C C 1.575 176.179 174.990 -0.643 0.000 1.321 277 C CA 0.001 58.772 59.018 -0.412 0.000 1.747 277 C CB -1.008 26.377 27.740 -0.591 0.000 2.124 277 C HN 0.400 nan 8.230 nan 0.000 0.531 278 F N 0.713 120.641 119.950 -0.037 0.000 2.698 278 F HA 0.514 5.040 4.527 -0.001 0.000 0.304 278 F C 1.001 176.783 175.800 -0.031 0.000 1.108 278 F CA 0.498 58.469 58.000 -0.047 0.000 1.263 278 F CB 0.220 39.165 39.000 -0.090 0.000 1.013 278 F HN 0.344 nan 8.300 nan 0.000 0.532 279 G N -0.218 108.637 108.800 0.093 0.000 2.336 279 G HA2 0.398 4.357 3.960 -0.001 0.000 0.286 279 G HA3 0.398 4.357 3.960 -0.001 0.000 0.286 279 G C -1.626 173.313 174.900 0.064 0.000 1.269 279 G CA -0.854 44.294 45.100 0.080 0.000 0.873 279 G HN -0.001 nan 8.290 nan 0.000 0.494 280 E N -1.674 118.582 120.200 0.093 0.000 2.378 280 E HA 0.696 5.045 4.350 -0.001 0.000 0.265 280 E C -1.317 175.348 176.600 0.108 0.000 0.932 280 E CA -0.973 55.481 56.400 0.090 0.000 0.795 280 E CB 3.041 32.856 29.700 0.191 0.000 1.296 280 E HN 0.340 nan 8.360 nan 0.000 0.438 281 V N 0.977 120.905 119.914 0.024 0.000 2.709 281 V HA 0.448 4.568 4.120 -0.001 0.000 0.308 281 V C -1.477 174.595 176.094 -0.036 0.000 1.062 281 V CA -0.809 61.524 62.300 0.056 0.000 0.901 281 V CB 1.160 32.994 31.823 0.018 0.000 1.003 281 V HN 0.610 nan 8.190 nan 0.000 0.425 282 W N 3.047 124.314 121.300 -0.056 0.000 2.950 282 W HA 0.700 5.360 4.660 -0.001 0.000 0.340 282 W C -0.113 176.357 176.519 -0.082 0.000 1.139 282 W CA -0.685 56.620 57.345 -0.066 0.000 1.188 282 W CB 2.003 31.403 29.460 -0.100 0.000 1.426 282 W HN 0.392 nan 8.180 nan 0.000 0.531 283 M N 2.643 122.312 119.600 0.115 0.000 2.188 283 M HA 0.667 5.146 4.480 -0.001 0.000 0.357 283 M C 0.088 176.363 176.300 -0.041 0.000 1.204 283 M CA 0.432 55.644 55.300 -0.146 0.000 1.095 283 M CB 0.510 32.859 32.600 -0.419 0.000 1.604 283 M HN 0.668 nan 8.290 nan 0.000 0.464 284 G N 2.416 111.169 108.800 -0.079 0.000 2.846 284 G HA2 0.644 4.603 3.960 -0.001 0.000 0.299 284 G HA3 0.644 4.603 3.960 -0.001 0.000 0.299 284 G C -1.666 173.219 174.900 -0.025 0.000 1.242 284 G CA -0.393 44.686 45.100 -0.034 0.000 0.800 284 G HN 0.552 nan 8.290 nan 0.000 0.538 285 T N -0.043 114.513 114.554 0.003 0.000 2.916 285 T HA 0.447 4.796 4.350 -0.001 0.000 0.298 285 T C -1.899 172.855 174.700 0.090 0.000 1.031 285 T CA -0.167 61.952 62.100 0.032 0.000 0.993 285 T CB 2.044 70.903 68.868 -0.014 0.000 1.045 285 T HN 0.545 nan 8.240 nan 0.000 0.454 286 W N 3.507 124.773 121.300 -0.057 0.000 2.520 286 W HA 0.521 5.181 4.660 -0.001 0.000 0.323 286 W C 0.687 177.169 176.519 -0.061 0.000 1.062 286 W CA -0.447 56.864 57.345 -0.056 0.000 1.215 286 W CB 0.548 29.968 29.460 -0.066 0.000 1.340 286 W HN 0.798 nan 8.180 nan 0.000 0.516 287 N N 3.434 121.548 118.700 -0.978 0.000 2.681 287 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 287 N C 0.946 176.180 175.510 -0.460 0.000 1.133 287 N CA 2.581 55.054 53.050 -0.962 0.000 0.732 287 N CB -1.212 36.302 38.487 -1.621 0.000 1.107 287 N HN 1.424 nan 8.380 nan 0.000 0.559 288 G N -2.952 105.681 108.800 -0.278 0.000 2.166 288 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 288 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 288 G C 0.806 175.629 174.900 -0.129 0.000 0.986 288 G CA 1.683 46.683 45.100 -0.167 0.000 0.683 288 G HN 1.249 nan 8.290 nan 0.000 0.527 289 T N -4.851 109.631 114.554 -0.120 0.000 3.105 289 T HA 0.343 4.693 4.350 -0.001 0.000 0.257 289 T C 0.746 175.441 174.700 -0.008 0.000 0.949 289 T CA 1.184 63.241 62.100 -0.070 0.000 0.959 289 T CB 0.728 69.541 68.868 -0.091 0.000 1.205 289 T HN 0.511 nan 8.240 nan 0.000 0.496 290 T N 3.096 117.692 114.554 0.070 0.000 2.767 290 T HA 0.605 4.954 4.350 -0.001 0.000 0.284 290 T C -0.308 174.447 174.700 0.091 0.000 0.973 290 T CA -0.666 61.498 62.100 0.106 0.000 0.996 290 T CB 2.024 71.015 68.868 0.204 0.000 0.927 290 T HN 0.449 nan 8.240 nan 0.000 0.456 291 R N 2.767 123.304 120.500 0.061 0.000 2.347 291 R HA 0.487 4.826 4.340 -0.001 0.000 0.304 291 R C -0.330 176.027 176.300 0.096 0.000 1.072 291 R CA -0.261 55.869 56.100 0.051 0.000 0.980 291 R CB -0.021 30.313 30.300 0.057 0.000 0.986 291 R HN 0.566 nan 8.270 nan 0.000 0.448 292 V N 0.249 120.210 119.914 0.078 0.000 3.182 292 V HA 0.933 5.053 4.120 -0.001 0.000 0.308 292 V C -1.062 175.103 176.094 0.119 0.000 1.240 292 V CA -0.843 61.549 62.300 0.152 0.000 1.063 292 V CB 1.687 33.592 31.823 0.137 0.000 1.076 292 V HN 0.905 nan 8.190 nan 0.000 0.446 293 A N 1.349 124.284 122.820 0.193 0.000 2.318 293 A HA 0.940 5.260 4.320 -0.001 0.000 0.324 293 A C -0.875 176.772 177.584 0.105 0.000 1.170 293 A CA -0.611 51.531 52.037 0.175 0.000 0.810 293 A CB 0.791 19.947 19.000 0.259 0.000 1.198 293 A HN 0.954 nan 8.150 nan 0.000 0.484 294 I N 1.836 122.444 120.570 0.063 0.000 2.418 294 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 294 I C 0.021 176.125 176.117 -0.021 0.000 1.008 294 I CA -0.263 61.015 61.300 -0.036 0.000 1.104 294 I CB 1.956 39.841 38.000 -0.191 0.000 1.264 294 I HN 0.668 nan 8.210 nan 0.000 0.438 295 K N 5.051 125.433 120.400 -0.031 0.000 2.185 295 K HA 0.629 4.948 4.320 -0.001 0.000 0.269 295 K C -0.509 176.071 176.600 -0.034 0.000 0.987 295 K CA -0.386 55.903 56.287 0.003 0.000 0.865 295 K CB 1.227 33.741 32.500 0.022 0.000 1.090 295 K HN 0.737 nan 8.250 nan 0.000 0.450 296 T N 2.121 116.679 114.554 0.007 0.000 2.824 296 T HA 0.439 4.789 4.350 -0.001 0.000 0.280 296 T C -0.417 174.318 174.700 0.059 0.000 0.995 296 T CA -1.075 61.052 62.100 0.046 0.000 1.009 296 T CB 0.878 69.783 68.868 0.061 0.000 0.955 296 T HN 0.231 nan 8.240 nan 0.000 0.452 297 L N 2.638 123.882 121.223 0.035 0.000 2.313 297 L HA 0.520 4.859 4.340 -0.001 0.000 0.283 297 L C 0.371 177.252 176.870 0.018 0.000 1.013 297 L CA -0.890 53.955 54.840 0.009 0.000 0.816 297 L CB 1.269 43.276 42.059 -0.087 0.000 1.236 297 L HN 0.884 nan 8.230 nan 0.000 0.419 298 K N 5.120 125.549 120.400 0.049 0.000 2.448 298 K HA 0.175 4.494 4.320 -0.001 0.000 0.278 298 K C -2.275 174.335 176.600 0.017 0.000 1.009 298 K CA -0.720 55.592 56.287 0.040 0.000 0.995 298 K CB 0.496 33.030 32.500 0.056 0.000 0.917 298 K HN 0.259 nan 8.250 nan 0.000 0.481 299 P HA 0.005 nan 4.420 nan 0.000 0.265 299 P C 0.272 177.573 177.300 0.001 0.000 1.187 299 P CA 0.953 64.045 63.100 -0.014 0.000 0.766 299 P CB 0.678 32.370 31.700 -0.015 0.000 0.820 300 G N 1.459 110.254 108.800 -0.008 0.000 2.195 300 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.246 300 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.246 300 G C 1.192 176.097 174.900 0.009 0.000 0.984 300 G CA 0.570 45.673 45.100 0.005 0.000 0.633 300 G HN 0.474 nan 8.290 nan 0.000 0.525 301 T N 0.818 115.373 114.554 0.001 0.000 2.701 301 T HA 0.267 4.617 4.350 -0.001 0.000 0.263 301 T C 1.140 175.790 174.700 -0.084 0.000 1.040 301 T CA 1.888 63.976 62.100 -0.020 0.000 1.147 301 T CB -0.200 68.652 68.868 -0.027 0.000 0.865 301 T HN 1.005 nan 8.240 nan 0.000 0.426 302 M N -0.568 118.986 119.600 -0.076 0.000 2.520 302 M HA 0.545 5.024 4.480 -0.001 0.000 0.280 302 M C -0.654 175.631 176.300 -0.026 0.000 1.232 302 M CA -1.099 54.168 55.300 -0.054 0.000 0.892 302 M CB 2.037 34.605 32.600 -0.054 0.000 1.728 302 M HN -0.060 nan 8.290 nan 0.000 0.475 303 S N 1.005 116.711 115.700 0.010 0.000 2.510 303 S HA 0.347 4.816 4.470 -0.001 0.000 0.279 303 S C -2.051 172.591 174.600 0.071 0.000 1.284 303 S CA -0.701 57.514 58.200 0.026 0.000 1.059 303 S CB 0.374 63.594 63.200 0.032 0.000 0.901 303 S HN 0.636 nan 8.310 nan 0.000 0.491 304 P HA -0.179 nan 4.420 nan 0.000 0.216 304 P C 1.485 178.893 177.300 0.180 0.000 1.150 304 P CA 1.305 64.467 63.100 0.105 0.000 0.843 304 P CB 0.038 31.755 31.700 0.027 0.000 0.787 305 E N 0.185 120.449 120.200 0.107 0.000 2.031 305 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 305 E C 2.092 178.750 176.600 0.096 0.000 0.994 305 E CA 1.738 58.192 56.400 0.090 0.000 0.800 305 E CB -1.518 28.216 29.700 0.057 0.000 0.752 305 E HN 0.174 nan 8.360 nan 0.000 0.447 306 A N 1.215 124.091 122.820 0.094 0.000 1.933 306 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 306 A C 2.081 179.724 177.584 0.099 0.000 1.175 306 A CA 1.381 53.465 52.037 0.079 0.000 0.628 306 A CB -0.939 18.100 19.000 0.065 0.000 0.814 306 A HN 0.297 nan 8.150 nan 0.000 0.444 307 F N 0.291 120.247 119.950 0.009 0.000 2.102 307 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 307 F C 1.872 177.698 175.800 0.044 0.000 1.105 307 F CA 1.723 59.730 58.000 0.012 0.000 1.239 307 F CB -0.253 38.740 39.000 -0.011 0.000 0.991 307 F HN 0.166 nan 8.300 nan 0.000 0.474 308 L N 0.046 121.274 121.223 0.009 0.000 2.083 308 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 308 L C 2.541 179.392 176.870 -0.032 0.000 1.083 308 L CA 1.771 56.584 54.840 -0.045 0.000 0.752 308 L CB -0.562 41.559 42.059 0.102 0.000 0.899 308 L HN 0.361 nan 8.230 nan 0.000 0.433 309 Q N -0.382 119.415 119.800 -0.006 0.000 2.079 309 Q HA -0.285 4.054 4.340 -0.001 0.000 0.200 309 Q C 1.983 177.976 176.000 -0.012 0.000 0.974 309 Q CA 1.836 57.644 55.803 0.009 0.000 0.840 309 Q CB 0.140 28.892 28.738 0.022 0.000 0.898 309 Q HN 0.314 nan 8.270 nan 0.000 0.430 310 E N 0.039 120.209 120.200 -0.050 0.000 2.106 310 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 310 E C 1.593 178.155 176.600 -0.062 0.000 0.984 310 E CA 1.286 57.666 56.400 -0.033 0.000 0.806 310 E CB -0.243 29.437 29.700 -0.032 0.000 0.750 310 E HN 0.425 nan 8.360 nan 0.000 0.458 311 A N 0.363 123.061 122.820 -0.203 0.000 2.019 311 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 311 A C 2.040 179.700 177.584 0.128 0.000 1.164 311 A CA 1.395 53.377 52.037 -0.092 0.000 0.644 311 A CB -0.470 18.368 19.000 -0.270 0.000 0.805 311 A HN 0.187 nan 8.150 nan 0.000 0.449 312 Q N -0.243 119.598 119.800 0.069 0.000 2.124 312 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 312 Q C 2.308 178.265 176.000 -0.072 0.000 0.977 312 Q CA 1.640 57.426 55.803 -0.028 0.000 0.850 312 Q CB -0.800 27.931 28.738 -0.012 0.000 0.901 312 Q HN 0.517 nan 8.270 nan 0.000 0.429 313 V N 0.535 120.439 119.914 -0.016 0.000 2.283 313 V HA -0.224 3.895 4.120 -0.001 0.000 0.243 313 V C 2.293 178.348 176.094 -0.065 0.000 1.039 313 V CA 1.660 63.954 62.300 -0.011 0.000 1.016 313 V CB -0.617 31.259 31.823 0.089 0.000 0.650 313 V HN 0.295 nan 8.190 nan 0.000 0.449 314 M N -0.187 119.398 119.600 -0.025 0.000 2.202 314 M HA -0.214 4.265 4.480 -0.001 0.000 0.262 314 M C 2.272 178.579 176.300 0.011 0.000 1.063 314 M CA 1.698 56.992 55.300 -0.009 0.000 1.097 314 M CB -0.537 32.129 32.600 0.110 0.000 1.382 314 M HN 0.215 nan 8.290 nan 0.000 0.413 315 K N 1.032 121.410 120.400 -0.037 0.000 2.147 315 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 315 K C 1.413 177.934 176.600 -0.131 0.000 1.049 315 K CA 1.181 57.389 56.287 -0.133 0.000 0.936 315 K CB 0.110 32.321 32.500 -0.481 0.000 0.722 315 K HN 0.358 nan 8.250 nan 0.000 0.446 316 K N 0.316 120.646 120.400 -0.118 0.000 2.459 316 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 316 K C 0.130 176.711 176.600 -0.031 0.000 1.030 316 K CA 0.141 56.377 56.287 -0.085 0.000 1.026 316 K CB 0.165 32.614 32.500 -0.084 0.000 0.809 316 K HN 0.104 nan 8.250 nan 0.000 0.504 317 L N 2.956 124.159 121.223 -0.034 0.000 2.283 317 L HA 0.164 4.504 4.340 -0.001 0.000 0.287 317 L C -0.490 176.404 176.870 0.040 0.000 1.073 317 L CA -0.360 54.510 54.840 0.050 0.000 0.822 317 L CB 0.338 42.328 42.059 -0.115 0.000 1.186 317 L HN 0.000 nan 8.230 nan 0.000 0.436 318 R N 2.805 123.316 120.500 0.018 0.000 2.502 318 R HA 0.647 4.986 4.340 -0.001 0.000 0.300 318 R C -0.864 175.194 176.300 -0.403 0.000 0.984 318 R CA -0.747 55.268 56.100 -0.142 0.000 0.882 318 R CB 1.453 31.702 30.300 -0.085 0.000 1.180 318 R HN 0.441 nan 8.270 nan 0.000 0.444 319 H N 1.397 120.152 119.070 -0.524 0.000 3.112 319 H HA 0.037 4.593 4.556 -0.001 0.000 0.347 319 H C -0.238 174.901 175.328 -0.315 0.000 1.188 319 H CA -0.454 55.230 56.048 -0.608 0.000 1.240 319 H CB 2.243 31.347 29.762 -1.097 0.000 1.920 319 H HN 0.815 nan 8.280 nan 0.000 0.535 320 E N 2.456 122.302 120.200 -0.590 0.000 2.401 320 E HA -0.092 4.257 4.350 -0.001 0.000 0.199 320 E C 0.010 176.536 176.600 -0.123 0.000 1.023 320 E CA 1.267 57.479 56.400 -0.312 0.000 0.859 320 E CB 0.287 29.791 29.700 -0.326 0.000 0.780 320 E HN 0.215 nan 8.360 nan 0.000 0.523 321 K N 0.486 120.924 120.400 0.064 0.000 2.514 321 K HA 0.309 4.628 4.320 -0.001 0.000 0.207 321 K C -0.553 176.115 176.600 0.113 0.000 1.035 321 K CA -0.086 56.279 56.287 0.131 0.000 1.113 321 K CB 0.756 33.372 32.500 0.194 0.000 0.846 321 K HN 0.197 nan 8.250 nan 0.000 0.491 322 L N 1.127 122.397 121.223 0.077 0.000 2.410 322 L HA 0.367 4.706 4.340 -0.001 0.000 0.270 322 L C -0.294 176.646 176.870 0.116 0.000 0.983 322 L CA -1.098 53.800 54.840 0.097 0.000 0.822 322 L CB 2.615 44.656 42.059 -0.029 0.000 1.285 322 L HN -0.271 nan 8.230 nan 0.000 0.409 323 V N 3.400 123.428 119.914 0.191 0.000 2.529 323 V HA -0.015 4.105 4.120 -0.001 0.000 0.292 323 V C 0.531 176.653 176.094 0.047 0.000 1.028 323 V CA 0.065 62.408 62.300 0.071 0.000 1.074 323 V CB 1.042 32.889 31.823 0.041 0.000 0.958 323 V HN 0.760 nan 8.190 nan 0.000 0.481 324 Q N 3.493 123.229 119.800 -0.107 0.000 2.332 324 Q HA 0.258 4.597 4.340 -0.001 0.000 0.263 324 Q C -0.672 175.157 176.000 -0.285 0.000 0.979 324 Q CA -0.755 54.928 55.803 -0.201 0.000 0.885 324 Q CB 1.161 29.676 28.738 -0.372 0.000 1.218 324 Q HN 0.648 nan 8.270 nan 0.000 0.405 325 L N 5.249 126.408 121.223 -0.108 0.000 2.278 325 L HA 0.126 4.465 4.340 -0.001 0.000 0.287 325 L C -0.648 176.267 176.870 0.075 0.000 1.072 325 L CA 0.312 55.144 54.840 -0.012 0.000 0.819 325 L CB 0.334 42.456 42.059 0.105 0.000 1.176 325 L HN 0.713 nan 8.230 nan 0.000 0.435 326 Y N 4.347 124.723 120.300 0.126 0.000 2.230 326 Y HA 0.556 5.105 4.550 -0.001 0.000 0.294 326 Y C 1.176 177.160 175.900 0.140 0.000 1.120 326 Y CA 0.436 58.596 58.100 0.099 0.000 1.129 326 Y CB -0.094 38.353 38.460 -0.022 0.000 1.040 326 Y HN 0.709 nan 8.280 nan 0.000 0.519 327 A N -0.977 121.934 122.820 0.152 0.000 2.564 327 A HA 0.688 5.007 4.320 -0.001 0.000 0.291 327 A C -1.567 175.809 177.584 -0.345 0.000 1.102 327 A CA -0.068 51.856 52.037 -0.189 0.000 0.660 327 A CB 0.755 19.646 19.000 -0.182 0.000 1.283 327 A HN 0.217 nan 8.150 nan 0.000 0.430 328 V N -2.770 116.808 119.914 -0.560 0.000 3.188 328 V HA 0.894 5.014 4.120 -0.001 0.000 0.305 328 V C -1.252 174.727 176.094 -0.191 0.000 1.232 328 V CA -0.784 61.345 62.300 -0.285 0.000 1.043 328 V CB 1.617 33.273 31.823 -0.277 0.000 1.068 328 V HN 1.148 nan 8.190 nan 0.000 0.439 329 V N 2.412 122.294 119.914 -0.054 0.000 2.305 329 V HA 0.310 4.429 4.120 -0.001 0.000 0.275 329 V C 1.094 177.129 176.094 -0.098 0.000 1.020 329 V CA 0.353 62.584 62.300 -0.113 0.000 0.811 329 V CB 0.721 32.406 31.823 -0.229 0.000 1.031 329 V HN 1.045 nan 8.190 nan 0.000 0.439 330 S N 2.981 118.661 115.700 -0.034 0.000 2.469 330 S HA -0.094 4.375 4.470 -0.001 0.000 0.238 330 S C 0.748 175.315 174.600 -0.053 0.000 0.998 330 S CA 0.711 58.939 58.200 0.046 0.000 0.957 330 S CB -0.159 63.106 63.200 0.109 0.000 0.764 330 S HN 0.954 nan 8.310 nan 0.000 0.514 331 E N 1.506 121.644 120.200 -0.104 0.000 2.277 331 E HA 0.354 4.703 4.350 -0.001 0.000 0.274 331 E C -0.816 175.690 176.600 -0.157 0.000 1.022 331 E CA -0.816 55.519 56.400 -0.109 0.000 0.853 331 E CB 0.593 30.235 29.700 -0.096 0.000 1.086 331 E HN 0.209 nan 8.360 nan 0.000 0.397 332 E N 2.546 122.670 120.200 -0.126 0.000 2.384 332 E HA 0.097 4.447 4.350 -0.001 0.000 0.266 332 E C -1.956 174.569 176.600 -0.124 0.000 1.012 332 E CA -1.591 54.735 56.400 -0.124 0.000 0.901 332 E CB -0.170 29.479 29.700 -0.085 0.000 0.967 332 E HN 0.408 nan 8.360 nan 0.000 0.435 333 P HA 0.147 nan 4.420 nan 0.000 0.276 333 P C -0.238 176.983 177.300 -0.131 0.000 1.253 333 P CA -0.115 62.932 63.100 -0.089 0.000 0.766 333 P CB 0.339 32.032 31.700 -0.011 0.000 0.845 334 I N 3.582 124.056 120.570 -0.160 0.000 2.775 334 I HA -0.064 4.106 4.170 -0.001 0.000 0.290 334 I C 0.207 176.325 176.117 0.003 0.000 1.203 334 I CA 0.578 61.728 61.300 -0.250 0.000 1.433 334 I CB -0.021 37.630 38.000 -0.580 0.000 1.354 334 I HN 0.291 nan 8.210 nan 0.000 0.579 335 Y N 6.296 126.471 120.300 -0.207 0.000 2.409 335 Y HA 0.583 5.132 4.550 -0.001 0.000 0.339 335 Y C 0.020 175.884 175.900 -0.061 0.000 1.033 335 Y CA -1.386 56.649 58.100 -0.108 0.000 1.094 335 Y CB 1.577 39.994 38.460 -0.072 0.000 1.210 335 Y HN 0.285 nan 8.280 nan 0.000 0.456 336 I N 3.861 124.497 120.570 0.110 0.000 2.439 336 I HA 0.323 4.492 4.170 -0.001 0.000 0.283 336 I C -1.068 175.087 176.117 0.063 0.000 1.023 336 I CA -0.749 60.617 61.300 0.111 0.000 1.100 336 I CB 1.485 39.554 38.000 0.116 0.000 1.238 336 I HN 0.138 nan 8.210 nan 0.000 0.445 337 V N 5.462 125.417 119.914 0.069 0.000 2.364 337 V HA 0.517 4.636 4.120 -0.001 0.000 0.272 337 V C 0.465 176.646 176.094 0.145 0.000 1.036 337 V CA -0.235 62.121 62.300 0.094 0.000 0.880 337 V CB 1.155 33.023 31.823 0.076 0.000 0.991 337 V HN 0.870 nan 8.190 nan 0.000 0.460 338 T N 0.908 115.549 114.554 0.146 0.000 2.831 338 T HA 0.596 4.946 4.350 -0.001 0.000 0.287 338 T C -0.345 174.467 174.700 0.187 0.000 1.070 338 T CA -0.895 61.247 62.100 0.070 0.000 1.010 338 T CB 1.873 70.732 68.868 -0.016 0.000 1.264 338 T HN 0.774 nan 8.240 nan 0.000 0.532 339 E N 0.548 120.754 120.200 0.010 0.000 2.360 339 E HA 0.133 4.482 4.350 -0.001 0.000 0.269 339 E C -1.255 175.463 176.600 0.196 0.000 1.022 339 E CA -0.796 55.723 56.400 0.199 0.000 0.887 339 E CB 0.342 30.063 29.700 0.035 0.000 0.990 339 E HN 0.630 nan 8.360 nan 0.000 0.426 340 Y N 4.965 125.339 120.300 0.124 0.000 2.393 340 Y HA 0.166 4.715 4.550 -0.001 0.000 0.338 340 Y C -0.558 175.375 175.900 0.054 0.000 1.029 340 Y CA -0.894 57.253 58.100 0.079 0.000 1.239 340 Y CB 0.773 39.283 38.460 0.084 0.000 1.170 340 Y HN 0.486 nan 8.280 nan 0.000 0.515 341 M N 6.746 126.037 119.600 -0.516 0.000 2.080 341 M HA 0.132 4.611 4.480 -0.001 0.000 0.350 341 M C 1.297 177.123 176.300 -0.791 0.000 1.143 341 M CA -0.147 54.863 55.300 -0.484 0.000 1.064 341 M CB 0.704 33.165 32.600 -0.232 0.000 1.429 341 M HN 0.874 nan 8.290 nan 0.000 0.418 342 S N 2.924 118.147 115.700 -0.795 0.000 2.383 342 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 342 S C 1.476 175.958 174.600 -0.197 0.000 1.030 342 S CA 1.221 59.109 58.200 -0.520 0.000 1.002 342 S CB -0.196 62.911 63.200 -0.155 0.000 0.829 342 S HN 0.683 nan 8.310 nan 0.000 0.467 343 K N 1.524 121.834 120.400 -0.150 0.000 2.555 343 K HA 0.270 4.589 4.320 -0.001 0.000 0.193 343 K C 1.239 177.831 176.600 -0.013 0.000 1.032 343 K CA 0.352 56.614 56.287 -0.042 0.000 1.004 343 K CB -0.534 31.924 32.500 -0.068 0.000 0.804 343 K HN 0.626 nan 8.250 nan 0.000 0.496 344 G N 0.712 109.468 108.800 -0.073 0.000 2.693 344 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.226 344 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.226 344 G C -0.252 174.636 174.900 -0.019 0.000 1.354 344 G CA -0.292 44.793 45.100 -0.025 0.000 0.873 344 G HN 0.346 nan 8.290 nan 0.000 0.562 345 S N -0.893 114.816 115.700 0.015 0.000 2.593 345 S HA 0.461 4.930 4.470 -0.001 0.000 0.269 345 S C 1.524 176.159 174.600 0.057 0.000 1.334 345 S CA 0.382 58.594 58.200 0.020 0.000 1.015 345 S CB 1.569 64.782 63.200 0.023 0.000 0.912 345 S HN 1.918 nan 8.310 nan 0.000 0.541 346 L N 2.038 123.285 121.223 0.039 0.000 2.093 346 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 346 L C 2.085 179.040 176.870 0.142 0.000 1.085 346 L CA 1.455 56.342 54.840 0.078 0.000 0.755 346 L CB -1.018 41.065 42.059 0.040 0.000 0.904 346 L HN 0.844 nan 8.230 nan 0.000 0.435 347 L N -0.272 121.010 121.223 0.098 0.000 1.970 347 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 347 L C 2.057 178.989 176.870 0.103 0.000 1.071 347 L CA 2.109 57.008 54.840 0.099 0.000 0.751 347 L CB -1.024 41.078 42.059 0.072 0.000 0.889 347 L HN 0.318 nan 8.230 nan 0.000 0.432 348 D N -1.246 119.212 120.400 0.097 0.000 2.178 348 D HA -0.212 4.427 4.640 -0.001 0.000 0.202 348 D C 2.035 178.398 176.300 0.105 0.000 0.974 348 D CA 1.267 55.316 54.000 0.081 0.000 0.841 348 D CB -0.238 40.600 40.800 0.064 0.000 0.953 348 D HN 0.428 nan 8.370 nan 0.000 0.478 349 F N 0.755 120.707 119.950 0.004 0.000 2.293 349 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 349 F C 1.871 177.675 175.800 0.007 0.000 1.086 349 F CA 0.541 58.542 58.000 0.003 0.000 1.375 349 F CB 0.145 39.147 39.000 0.003 0.000 1.045 349 F HN -0.136 nan 8.300 nan 0.000 0.516 350 L N 0.797 122.122 121.223 0.171 0.000 2.072 350 L HA -0.078 4.261 4.340 -0.001 0.000 0.205 350 L C 1.040 177.904 176.870 -0.010 0.000 1.079 350 L CA 1.367 56.261 54.840 0.091 0.000 0.752 350 L CB -0.990 41.139 42.059 0.117 0.000 0.906 350 L HN 0.034 nan 8.230 nan 0.000 0.436 351 K N -0.595 119.802 120.400 -0.005 0.000 2.118 351 K HA 0.573 4.892 4.320 -0.001 0.000 0.267 351 K C 0.410 176.968 176.600 -0.071 0.000 0.991 351 K CA 0.182 56.453 56.287 -0.028 0.000 0.916 351 K CB 1.644 34.145 32.500 0.002 0.000 1.041 351 K HN 0.156 nan 8.250 nan 0.000 0.455 352 G N 2.369 111.120 108.800 -0.081 0.000 2.418 352 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.206 352 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.206 352 G C 0.403 175.218 174.900 -0.142 0.000 1.202 352 G CA 0.217 45.257 45.100 -0.100 0.000 1.061 352 G HN 0.764 nan 8.290 nan 0.000 0.563 353 E N -0.991 119.113 120.200 -0.160 0.000 2.251 353 E HA 0.100 4.449 4.350 -0.001 0.000 0.194 353 E C 2.237 178.684 176.600 -0.256 0.000 0.964 353 E CA 1.879 58.164 56.400 -0.191 0.000 0.868 353 E CB -0.516 29.094 29.700 -0.150 0.000 0.828 353 E HN 0.844 nan 8.360 nan 0.000 0.481 354 T N -1.285 113.076 114.554 -0.321 0.000 2.778 354 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 354 T C 1.506 175.821 174.700 -0.643 0.000 1.050 354 T CA 1.027 62.811 62.100 -0.527 0.000 1.137 354 T CB -0.417 67.959 68.868 -0.821 0.000 0.860 354 T HN 0.265 nan 8.240 nan 0.000 0.468 355 G N 1.078 109.575 108.800 -0.504 0.000 4.804 355 G HA2 0.477 4.437 3.960 -0.001 0.000 0.310 355 G HA3 0.477 4.437 3.960 -0.001 0.000 0.310 355 G C 0.637 175.434 174.900 -0.171 0.000 1.389 355 G CA -0.220 44.691 45.100 -0.315 0.000 1.106 355 G HN 0.593 nan 8.290 nan 0.000 0.595 356 K N -0.862 119.420 120.400 -0.197 0.000 2.141 356 K HA 0.132 4.451 4.320 -0.001 0.000 0.202 356 K C 0.628 177.169 176.600 -0.099 0.000 1.045 356 K CA 0.441 56.601 56.287 -0.211 0.000 0.971 356 K CB 0.025 32.292 32.500 -0.388 0.000 0.795 356 K HN 0.136 nan 8.250 nan 0.000 0.459 357 Y N 1.705 121.984 120.300 -0.034 0.000 2.583 357 Y HA 0.339 4.888 4.550 -0.001 0.000 0.294 357 Y C -0.229 175.672 175.900 0.002 0.000 1.170 357 Y CA -1.010 57.082 58.100 -0.013 0.000 1.265 357 Y CB -0.198 38.257 38.460 -0.008 0.000 1.119 357 Y HN -0.002 nan 8.280 nan 0.000 0.522 358 L N 2.553 123.854 121.223 0.130 0.000 2.433 358 L HA 0.135 4.474 4.340 -0.001 0.000 0.275 358 L C 0.355 177.285 176.870 0.101 0.000 1.128 358 L CA 0.073 54.980 54.840 0.111 0.000 0.875 358 L CB 0.218 42.332 42.059 0.092 0.000 1.171 358 L HN 0.054 nan 8.230 nan 0.000 0.463 359 R N 3.191 123.746 120.500 0.092 0.000 2.691 359 R HA 0.256 4.595 4.340 -0.001 0.000 0.259 359 R C 1.097 177.451 176.300 0.089 0.000 1.048 359 R CA -0.900 55.245 56.100 0.074 0.000 1.086 359 R CB 0.964 31.288 30.300 0.040 0.000 1.166 359 R HN 0.608 nan 8.270 nan 0.000 0.526 360 L N 1.369 122.656 121.223 0.107 0.000 2.034 360 L HA -0.209 4.131 4.340 -0.001 0.000 0.217 360 L C -0.686 176.329 176.870 0.242 0.000 1.077 360 L CA 2.288 57.234 54.840 0.177 0.000 0.769 360 L CB -1.174 41.052 42.059 0.279 0.000 0.890 360 L HN 0.409 nan 8.230 nan 0.000 0.435 361 P HA -0.184 nan 4.420 nan 0.000 0.216 361 P C 1.348 178.744 177.300 0.160 0.000 1.150 361 P CA 1.315 64.535 63.100 0.200 0.000 0.837 361 P CB 0.085 31.747 31.700 -0.063 0.000 0.786 362 Q N -0.803 119.065 119.800 0.112 0.000 2.046 362 Q HA -0.062 4.277 4.340 -0.001 0.000 0.200 362 Q C 2.165 178.230 176.000 0.108 0.000 0.975 362 Q CA 1.233 57.099 55.803 0.106 0.000 0.836 362 Q CB -0.839 27.966 28.738 0.111 0.000 0.896 362 Q HN 0.208 nan 8.270 nan 0.000 0.428 363 L N -0.518 120.769 121.223 0.107 0.000 2.083 363 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 363 L C 2.175 179.081 176.870 0.059 0.000 1.083 363 L CA 0.643 55.533 54.840 0.083 0.000 0.752 363 L CB -0.466 41.633 42.059 0.068 0.000 0.899 363 L HN 0.096 nan 8.230 nan 0.000 0.433 364 V N 0.024 119.980 119.914 0.069 0.000 2.548 364 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 364 V C 2.161 178.301 176.094 0.076 0.000 1.055 364 V CA 2.013 64.330 62.300 0.028 0.000 1.065 364 V CB -0.369 31.449 31.823 -0.008 0.000 0.681 364 V HN 0.511 nan 8.190 nan 0.000 0.462 365 D N -0.421 120.040 120.400 0.103 0.000 2.144 365 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 365 D C 2.142 178.491 176.300 0.081 0.000 0.978 365 D CA 1.472 55.528 54.000 0.094 0.000 0.833 365 D CB -0.101 40.752 40.800 0.088 0.000 0.961 365 D HN 0.343 nan 8.370 nan 0.000 0.470 366 M N -0.030 119.613 119.600 0.073 0.000 2.117 366 M HA -0.058 4.422 4.480 -0.001 0.000 0.262 366 M C 2.246 178.604 176.300 0.097 0.000 1.065 366 M CA 1.534 56.871 55.300 0.062 0.000 1.114 366 M CB -0.106 32.522 32.600 0.047 0.000 1.361 366 M HN 0.163 nan 8.290 nan 0.000 0.408 367 A N 0.053 122.938 122.820 0.107 0.000 1.930 367 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 367 A C 2.313 180.066 177.584 0.282 0.000 1.175 367 A CA 1.767 53.916 52.037 0.187 0.000 0.627 367 A CB -0.903 18.162 19.000 0.109 0.000 0.815 367 A HN 0.496 nan 8.150 nan 0.000 0.443 368 A N -0.605 122.322 122.820 0.178 0.000 1.930 368 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 368 A C 2.118 179.774 177.584 0.121 0.000 1.175 368 A CA 1.568 53.693 52.037 0.146 0.000 0.627 368 A CB -0.523 18.539 19.000 0.104 0.000 0.815 368 A HN 0.651 nan 8.150 nan 0.000 0.443 369 Q N -0.628 119.237 119.800 0.108 0.000 2.079 369 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 369 Q C 2.018 178.076 176.000 0.097 0.000 0.974 369 Q CA 1.492 57.347 55.803 0.087 0.000 0.840 369 Q CB -0.317 28.459 28.738 0.063 0.000 0.898 369 Q HN 0.738 nan 8.270 nan 0.000 0.430 370 I N 0.709 121.365 120.570 0.144 0.000 2.226 370 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 370 I C 2.388 178.550 176.117 0.075 0.000 1.100 370 I CA 1.032 62.432 61.300 0.167 0.000 1.374 370 I CB -0.330 37.862 38.000 0.320 0.000 1.057 370 I HN 0.135 nan 8.210 nan 0.000 0.413 371 A N -0.545 122.320 122.820 0.074 0.000 1.969 371 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 371 A C 2.462 179.997 177.584 -0.081 0.000 1.169 371 A CA 2.003 53.966 52.037 -0.124 0.000 0.635 371 A CB -0.686 18.258 19.000 -0.093 0.000 0.810 371 A HN 0.391 nan 8.150 nan 0.000 0.445 372 S N -0.552 115.143 115.700 -0.007 0.000 2.355 372 S HA -0.031 4.438 4.470 -0.001 0.000 0.222 372 S C 2.035 176.575 174.600 -0.100 0.000 1.031 372 S CA 1.744 59.953 58.200 0.015 0.000 0.993 372 S CB -0.593 62.669 63.200 0.103 0.000 0.859 372 S HN 0.665 nan 8.310 nan 0.000 0.453 373 G N 1.050 109.786 108.800 -0.108 0.000 2.408 373 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.217 373 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.217 373 G C 1.414 176.140 174.900 -0.290 0.000 1.150 373 G CA 0.698 45.657 45.100 -0.235 0.000 0.776 373 G HN 0.414 nan 8.290 nan 0.000 0.542 374 M N 1.101 120.477 119.600 -0.374 0.000 2.394 374 M HA 0.191 4.670 4.480 -0.001 0.000 0.264 374 M C 2.821 178.789 176.300 -0.553 0.000 1.073 374 M CA 0.748 55.634 55.300 -0.690 0.000 1.111 374 M CB -0.803 30.887 32.600 -1.517 0.000 1.401 374 M HN 0.315 nan 8.290 nan 0.000 0.448 375 A N -1.131 121.524 122.820 -0.276 0.000 1.968 375 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 375 A C 2.075 179.604 177.584 -0.091 0.000 1.169 375 A CA 0.900 52.903 52.037 -0.057 0.000 0.638 375 A CB -0.864 18.145 19.000 0.016 0.000 0.812 375 A HN 0.490 nan 8.150 nan 0.000 0.446 376 Y N 0.537 120.641 120.300 -0.325 0.000 2.163 376 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 376 Y C 2.207 177.958 175.900 -0.247 0.000 1.136 376 Y CA 1.828 59.720 58.100 -0.347 0.000 1.147 376 Y CB -0.433 37.590 38.460 -0.729 0.000 0.987 376 Y HN 0.037 nan 8.280 nan 0.000 0.509 377 V N 1.068 120.799 119.914 -0.306 0.000 2.332 377 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 377 V C 2.417 178.398 176.094 -0.187 0.000 1.055 377 V CA 2.383 64.512 62.300 -0.285 0.000 1.038 377 V CB -0.745 30.977 31.823 -0.168 0.000 0.651 377 V HN 0.542 nan 8.190 nan 0.000 0.450 378 E N 0.021 120.150 120.200 -0.119 0.000 2.051 378 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 378 E C 2.494 179.058 176.600 -0.060 0.000 0.991 378 E CA 1.364 57.761 56.400 -0.004 0.000 0.799 378 E CB -0.103 29.664 29.700 0.110 0.000 0.748 378 E HN 0.491 nan 8.360 nan 0.000 0.449 379 R N -0.468 119.959 120.500 -0.122 0.000 2.105 379 R HA -0.098 4.241 4.340 -0.001 0.000 0.239 379 R C 2.019 178.213 176.300 -0.177 0.000 1.135 379 R CA 1.309 57.334 56.100 -0.125 0.000 0.967 379 R CB -0.123 30.102 30.300 -0.125 0.000 0.861 379 R HN 0.324 nan 8.270 nan 0.000 0.442 380 M N 0.229 119.642 119.600 -0.312 0.000 2.618 380 M HA 0.031 4.511 4.480 -0.001 0.000 0.240 380 M C -0.153 176.082 176.300 -0.108 0.000 1.123 380 M CA 0.432 55.561 55.300 -0.285 0.000 1.060 380 M CB -0.890 31.391 32.600 -0.531 0.000 1.535 380 M HN 0.079 nan 8.290 nan 0.000 0.507 381 N N -0.403 118.263 118.700 -0.056 0.000 2.754 381 N HA -0.231 4.508 4.740 -0.001 0.000 0.248 381 N C -0.808 174.743 175.510 0.068 0.000 1.093 381 N CA 0.528 53.583 53.050 0.008 0.000 0.699 381 N CB -1.400 37.089 38.487 0.004 0.000 1.016 381 N HN 0.420 nan 8.380 nan 0.000 0.552 382 Y N -0.803 119.444 120.300 -0.089 0.000 2.596 382 Y HA 0.750 5.300 4.550 -0.001 0.000 0.326 382 Y C 0.009 175.908 175.900 -0.002 0.000 1.167 382 Y CA -0.745 57.318 58.100 -0.061 0.000 1.246 382 Y CB 1.360 39.745 38.460 -0.126 0.000 1.347 382 Y HN -0.159 nan 8.280 nan 0.000 0.515 383 V N 3.173 122.843 119.914 -0.407 0.000 2.686 383 V HA 0.149 4.269 4.120 -0.001 0.000 0.306 383 V C 0.396 176.453 176.094 -0.063 0.000 1.065 383 V CA -0.740 61.489 62.300 -0.119 0.000 0.894 383 V CB 1.404 33.173 31.823 -0.090 0.000 1.004 383 V HN 0.939 nan 8.190 nan 0.000 0.424 384 H N 4.171 123.307 119.070 0.109 0.000 2.284 384 H HA 0.089 4.644 4.556 -0.001 0.000 0.304 384 H C 1.563 176.984 175.328 0.155 0.000 1.069 384 H CA 2.160 58.332 56.048 0.206 0.000 1.327 384 H CB 0.376 30.262 29.762 0.207 0.000 1.387 384 H HN 0.692 nan 8.280 nan 0.000 0.498 385 R N -0.633 120.104 120.500 0.395 0.000 3.653 385 R HA -0.171 4.169 4.340 -0.001 0.000 0.485 385 R C -0.570 175.921 176.300 0.318 0.000 0.840 385 R CA 1.230 57.505 56.100 0.291 0.000 1.409 385 R CB -1.532 28.781 30.300 0.021 0.000 2.089 385 R HN 0.405 nan 8.270 nan 0.000 0.482 386 D N 0.230 120.916 120.400 0.477 0.000 3.216 386 D HA 0.150 4.790 4.640 -0.001 0.000 0.348 386 D C -1.272 175.071 176.300 0.071 0.000 1.407 386 D CA -0.332 53.825 54.000 0.262 0.000 0.744 386 D CB 0.293 41.233 40.800 0.232 0.000 1.264 386 D HN 0.019 nan 8.370 nan 0.000 0.543 387 L N 2.494 123.660 121.223 -0.094 0.000 2.313 387 L HA 0.547 4.887 4.340 -0.001 0.000 0.282 387 L C -0.027 176.777 176.870 -0.110 0.000 1.092 387 L CA 0.521 55.189 54.840 -0.287 0.000 0.831 387 L CB -0.036 41.924 42.059 -0.167 0.000 1.159 387 L HN 0.321 nan 8.230 nan 0.000 0.442 388 R N 3.589 123.977 120.500 -0.186 0.000 2.728 388 R HA 0.591 4.930 4.340 -0.001 0.000 0.274 388 R C -0.024 176.210 176.300 -0.111 0.000 1.032 388 R CA -0.325 55.617 56.100 -0.263 0.000 0.866 388 R CB 0.340 29.996 30.300 -1.073 0.000 1.263 388 R HN 0.376 nan 8.270 nan 0.000 0.475 389 A N 0.992 123.815 122.820 0.006 0.000 1.986 389 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 389 A C 2.129 179.711 177.584 -0.002 0.000 1.171 389 A CA 2.211 54.270 52.037 0.037 0.000 0.640 389 A CB -0.849 18.212 19.000 0.102 0.000 0.811 389 A HN 0.855 nan 8.150 nan 0.000 0.451 390 A N -0.365 122.415 122.820 -0.066 0.000 2.019 390 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 390 A C 1.537 179.097 177.584 -0.039 0.000 1.164 390 A CA 1.492 53.493 52.037 -0.059 0.000 0.644 390 A CB -0.343 18.585 19.000 -0.119 0.000 0.805 390 A HN 0.480 nan 8.150 nan 0.000 0.449 391 N N -0.075 118.597 118.700 -0.046 0.000 2.279 391 N HA 0.206 4.946 4.740 -0.001 0.000 0.226 391 N C -0.691 174.851 175.510 0.053 0.000 1.126 391 N CA 0.184 53.244 53.050 0.017 0.000 0.846 391 N CB 0.443 38.959 38.487 0.047 0.000 1.050 391 N HN 0.249 nan 8.380 nan 0.000 0.502 392 I N 1.463 122.051 120.570 0.030 0.000 2.433 392 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 392 I C 0.040 176.163 176.117 0.010 0.000 1.001 392 I CA -0.562 60.762 61.300 0.039 0.000 1.119 392 I CB 1.757 39.779 38.000 0.037 0.000 1.289 392 I HN -0.234 nan 8.210 nan 0.000 0.438 393 L N 5.886 127.108 121.223 -0.001 0.000 2.331 393 L HA 0.652 4.991 4.340 -0.001 0.000 0.275 393 L C -0.341 176.475 176.870 -0.090 0.000 1.022 393 L CA -1.009 53.805 54.840 -0.043 0.000 0.812 393 L CB 2.194 44.229 42.059 -0.039 0.000 1.257 393 L HN 0.197 nan 8.230 nan 0.000 0.435 394 V N 0.891 120.718 119.914 -0.146 0.000 2.547 394 V HA 0.836 4.955 4.120 -0.001 0.000 0.299 394 V C 0.430 176.406 176.094 -0.197 0.000 1.040 394 V CA -0.346 61.815 62.300 -0.232 0.000 0.913 394 V CB 1.505 33.059 31.823 -0.447 0.000 0.992 394 V HN 0.934 nan 8.190 nan 0.000 0.449 395 G N 1.809 110.502 108.800 -0.179 0.000 3.022 395 G HA2 0.631 4.590 3.960 -0.001 0.000 0.284 395 G HA3 0.631 4.590 3.960 -0.001 0.000 0.284 395 G C -1.088 173.749 174.900 -0.105 0.000 1.375 395 G CA -0.629 44.395 45.100 -0.128 0.000 0.902 395 G HN 0.541 nan 8.290 nan 0.000 0.538 396 E N 0.363 120.527 120.200 -0.060 0.000 2.436 396 E HA 0.200 4.549 4.350 -0.001 0.000 0.262 396 E C 0.469 177.052 176.600 -0.029 0.000 1.063 396 E CA 0.414 56.797 56.400 -0.029 0.000 0.944 396 E CB 0.205 29.900 29.700 -0.009 0.000 0.950 396 E HN 0.432 nan 8.360 nan 0.000 0.444 397 N N 1.626 120.321 118.700 -0.008 0.000 2.776 397 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 397 N C -0.610 174.891 175.510 -0.016 0.000 1.111 397 N CA 0.568 53.617 53.050 -0.001 0.000 0.711 397 N CB -0.785 37.702 38.487 -0.001 0.000 1.065 397 N HN 0.470 nan 8.380 nan 0.000 0.556 398 L N -2.257 118.941 121.223 -0.041 0.000 3.839 398 L HA -0.219 4.121 4.340 -0.001 0.000 0.416 398 L C -0.204 176.608 176.870 -0.097 0.000 1.195 398 L CA 0.643 55.429 54.840 -0.089 0.000 0.946 398 L CB -1.584 40.466 42.059 -0.014 0.000 1.891 398 L HN 0.177 nan 8.230 nan 0.000 0.963 399 V N -0.410 119.448 119.914 -0.093 0.000 2.555 399 V HA 0.164 4.283 4.120 -0.001 0.000 0.286 399 V C 0.831 176.867 176.094 -0.096 0.000 1.044 399 V CA -0.116 62.142 62.300 -0.071 0.000 1.026 399 V CB 1.238 33.027 31.823 -0.056 0.000 0.981 399 V HN 0.513 nan 8.190 nan 0.000 0.480 400 C N 6.087 125.352 119.300 -0.057 0.000 2.456 400 C HA 0.649 5.108 4.460 -0.001 0.000 0.325 400 C C -0.020 174.967 174.990 -0.005 0.000 1.217 400 C CA -1.211 57.779 59.018 -0.046 0.000 1.687 400 C CB 1.138 28.866 27.740 -0.021 0.000 2.270 400 C HN 0.847 nan 8.230 nan 0.000 0.499 401 K N 1.823 122.226 120.400 0.006 0.000 2.422 401 K HA 0.591 4.910 4.320 -0.001 0.000 0.251 401 K C -1.374 175.279 176.600 0.089 0.000 0.933 401 K CA -0.613 55.701 56.287 0.044 0.000 0.798 401 K CB 2.223 34.739 32.500 0.028 0.000 1.238 401 K HN 0.392 nan 8.250 nan 0.000 0.428 402 V N 2.214 122.213 119.914 0.142 0.000 2.488 402 V HA 0.378 4.497 4.120 -0.001 0.000 0.277 402 V C 0.188 176.509 176.094 0.380 0.000 1.046 402 V CA -0.206 62.236 62.300 0.237 0.000 0.986 402 V CB 0.811 32.771 31.823 0.228 0.000 0.989 402 V HN 0.928 nan 8.190 nan 0.000 0.475 403 A N 3.078 126.102 122.820 0.340 0.000 2.387 403 A HA 0.700 5.019 4.320 -0.001 0.000 0.298 403 A C 0.255 177.919 177.584 0.133 0.000 1.165 403 A CA -0.513 51.633 52.037 0.182 0.000 0.814 403 A CB 0.704 19.743 19.000 0.065 0.000 1.357 403 A HN 0.802 nan 8.150 nan 0.000 0.443 404 D N -0.702 119.574 120.400 -0.206 0.000 2.737 404 D HA -0.171 4.469 4.640 -0.001 0.000 0.233 404 D C -0.346 175.760 176.300 -0.323 0.000 1.155 404 D CA 1.608 55.469 54.000 -0.231 0.000 0.667 404 D CB -1.547 39.242 40.800 -0.018 0.000 1.060 404 D HN 0.489 nan 8.370 nan 0.000 0.427 405 F N -1.989 117.766 119.950 -0.324 0.000 2.399 405 F HA 0.526 5.053 4.527 -0.001 0.000 0.342 405 F C 1.768 177.499 175.800 -0.116 0.000 1.106 405 F CA -0.171 57.453 58.000 -0.627 0.000 1.196 405 F CB 0.904 39.628 39.000 -0.460 0.000 1.163 405 F HN -0.003 nan 8.300 nan 0.000 0.547 406 G N 1.945 110.824 108.800 0.133 0.000 2.498 406 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.229 406 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.229 406 G C 0.998 175.917 174.900 0.031 0.000 1.156 406 G CA 0.318 45.511 45.100 0.155 0.000 0.680 406 G HN 0.710 nan 8.290 nan 0.000 0.512 407 L N 0.877 122.097 121.223 -0.005 0.000 1.990 407 L HA -0.138 4.201 4.340 -0.001 0.000 0.213 407 L C 3.483 180.313 176.870 -0.066 0.000 1.072 407 L CA 2.545 57.373 54.840 -0.020 0.000 0.755 407 L CB -0.959 41.079 42.059 -0.035 0.000 0.889 407 L HN 0.606 nan 8.230 nan 0.000 0.432 408 A N -0.041 122.743 122.820 -0.062 0.000 2.009 408 A HA -0.325 3.995 4.320 -0.001 0.000 0.222 408 A C 2.365 179.918 177.584 -0.052 0.000 1.175 408 A CA 2.319 54.325 52.037 -0.052 0.000 0.651 408 A CB -0.798 18.251 19.000 0.082 0.000 0.815 408 A HN 0.476 nan 8.150 nan 0.000 0.459 409 R N -0.643 119.806 120.500 -0.085 0.000 2.189 409 R HA 0.007 4.346 4.340 -0.001 0.000 0.223 409 R C 1.518 177.780 176.300 -0.063 0.000 1.092 409 R CA 1.234 57.273 56.100 -0.103 0.000 0.989 409 R CB -0.296 29.933 30.300 -0.120 0.000 0.876 409 R HN 0.530 nan 8.270 nan 0.000 0.457 410 L N 0.795 121.979 121.223 -0.066 0.000 2.418 410 L HA 0.088 4.428 4.340 -0.001 0.000 0.218 410 L C 0.524 177.326 176.870 -0.113 0.000 1.125 410 L CA -0.147 54.663 54.840 -0.050 0.000 0.835 410 L CB 0.038 42.102 42.059 0.008 0.000 0.953 410 L HN 0.084 nan 8.230 nan 0.000 0.454 411 I N 1.372 121.802 120.570 -0.234 0.000 2.828 411 I HA -0.139 4.031 4.170 -0.001 0.000 0.292 411 I C 1.288 177.309 176.117 -0.159 0.000 1.206 411 I CA 0.956 62.020 61.300 -0.393 0.000 1.420 411 I CB 0.250 37.727 38.000 -0.870 0.000 1.368 411 I HN 0.379 nan 8.210 nan 0.000 0.556 412 E N 3.271 123.405 120.200 -0.111 0.000 2.478 412 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 412 E C 0.523 177.146 176.600 0.039 0.000 1.045 412 E CA -0.167 56.224 56.400 -0.015 0.000 0.868 412 E CB 0.203 29.898 29.700 -0.008 0.000 0.885 412 E HN 0.593 nan 8.360 nan 0.000 0.505 413 D N 1.149 121.583 120.400 0.056 0.000 2.658 413 D HA -0.105 4.535 4.640 -0.001 0.000 0.230 413 D C 0.390 176.790 176.300 0.167 0.000 1.118 413 D CA 0.330 54.425 54.000 0.159 0.000 0.848 413 D CB 0.600 41.582 40.800 0.304 0.000 1.160 413 D HN 0.037 nan 8.370 nan 0.000 0.497 414 N N 3.051 121.825 118.700 0.124 0.000 2.069 414 N HA -0.171 4.568 4.740 -0.001 0.000 0.191 414 N C 1.435 177.001 175.510 0.093 0.000 1.031 414 N CA 1.284 54.388 53.050 0.091 0.000 0.852 414 N CB 0.113 38.638 38.487 0.064 0.000 1.018 414 N HN 0.556 nan 8.380 nan 0.000 0.423 415 E N -0.654 119.619 120.200 0.121 0.000 2.072 415 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 415 E C 1.536 178.198 176.600 0.103 0.000 0.982 415 E CA 0.661 57.117 56.400 0.094 0.000 0.803 415 E CB -0.158 29.609 29.700 0.113 0.000 0.755 415 E HN 0.439 nan 8.360 nan 0.000 0.453 416 Y N 1.835 122.203 120.300 0.114 0.000 2.224 416 Y HA -0.212 4.338 4.550 -0.001 0.000 0.289 416 Y C 2.357 178.281 175.900 0.040 0.000 1.146 416 Y CA 1.770 59.979 58.100 0.181 0.000 1.182 416 Y CB -0.240 38.413 38.460 0.320 0.000 0.983 416 Y HN -0.066 nan 8.280 nan 0.000 0.524 417 T N -0.056 114.630 114.554 0.220 0.000 2.915 417 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 417 T C 1.510 176.190 174.700 -0.034 0.000 1.071 417 T CA 1.108 63.274 62.100 0.111 0.000 1.132 417 T CB -0.439 68.487 68.868 0.097 0.000 0.878 417 T HN 0.407 nan 8.240 nan 0.000 0.479 418 A N 0.768 123.530 122.820 -0.096 0.000 2.532 418 A HA 0.474 4.793 4.320 -0.001 0.000 0.273 418 A C 0.789 178.167 177.584 -0.344 0.000 1.342 418 A CA -0.409 51.536 52.037 -0.154 0.000 0.929 418 A CB -0.280 18.665 19.000 -0.090 0.000 1.051 418 A HN 0.329 nan 8.150 nan 0.000 0.521 419 R N -1.188 118.914 120.500 -0.663 0.000 3.627 419 R HA -0.208 4.131 4.340 -0.001 0.000 0.281 419 R C -0.177 175.554 176.300 -0.948 0.000 1.140 419 R CA 1.462 56.667 56.100 -1.492 0.000 0.761 419 R CB -2.415 27.287 30.300 -0.997 0.000 1.181 419 R HN 0.793 nan 8.270 nan 0.000 0.472 420 Q N -1.353 118.162 119.800 -0.475 0.000 2.496 420 Q HA 0.753 5.092 4.340 -0.001 0.000 0.286 420 Q C 0.055 176.074 176.000 0.031 0.000 1.103 420 Q CA -0.555 55.159 55.803 -0.147 0.000 0.813 420 Q CB 2.501 31.179 28.738 -0.099 0.000 1.444 420 Q HN 0.307 nan 8.270 nan 0.000 0.443 421 G N -0.365 108.486 108.800 0.085 0.000 2.629 421 G HA2 0.034 3.993 3.960 -0.001 0.000 0.686 421 G HA3 0.034 3.993 3.960 -0.001 0.000 0.686 421 G C -0.003 175.002 174.900 0.174 0.000 1.232 421 G CA -0.363 44.818 45.100 0.135 0.000 0.803 421 G HN 0.736 nan 8.290 nan 0.000 0.638 422 A N 0.079 122.978 122.820 0.131 0.000 2.248 422 A HA 0.451 4.770 4.320 -0.001 0.000 0.210 422 A C 2.345 180.015 177.584 0.142 0.000 1.174 422 A CA 2.627 54.734 52.037 0.116 0.000 0.750 422 A CB -0.616 18.425 19.000 0.069 0.000 0.780 422 A HN 2.169 nan 8.150 nan 0.000 0.478 423 K N -1.327 119.206 120.400 0.221 0.000 2.354 423 K HA 0.377 4.696 4.320 -0.001 0.000 0.194 423 K C 0.199 177.097 176.600 0.497 0.000 1.038 423 K CA 0.045 56.502 56.287 0.283 0.000 1.052 423 K CB -0.306 32.351 32.500 0.261 0.000 0.861 423 K HN 0.404 nan 8.250 nan 0.000 0.535 424 F N 2.510 122.609 119.950 0.248 0.000 2.411 424 F HA 0.368 4.894 4.527 -0.001 0.000 0.350 424 F C -1.930 173.952 175.800 0.137 0.000 1.114 424 F CA -2.980 55.063 58.000 0.073 0.000 1.135 424 F CB 2.089 40.991 39.000 -0.163 0.000 1.120 424 F HN -0.085 nan 8.300 nan 0.000 0.495 425 P HA 0.058 nan 4.420 nan 0.000 0.226 425 P C 1.018 178.341 177.300 0.038 0.000 1.783 425 P CA 0.223 63.278 63.100 -0.075 0.000 0.980 425 P CB -0.027 31.588 31.700 -0.142 0.000 1.967 426 I N 1.590 122.267 120.570 0.178 0.000 2.423 426 I HA -0.243 3.927 4.170 -0.001 0.000 0.254 426 I C 1.887 178.110 176.117 0.178 0.000 1.151 426 I CA 1.663 63.118 61.300 0.259 0.000 1.421 426 I CB -0.209 37.931 38.000 0.233 0.000 1.079 426 I HN 0.001 nan 8.210 nan 0.000 0.431 427 K N -0.914 119.604 120.400 0.197 0.000 2.362 427 K HA -0.134 4.185 4.320 -0.001 0.000 0.200 427 K C 1.296 177.893 176.600 -0.003 0.000 1.046 427 K CA 0.969 57.255 56.287 -0.002 0.000 0.952 427 K CB -0.143 32.197 32.500 -0.268 0.000 0.753 427 K HN 0.488 nan 8.250 nan 0.000 0.466 428 W N 1.046 122.464 121.300 0.197 0.000 3.008 428 W HA 0.127 4.786 4.660 -0.001 0.000 0.355 428 W C -0.110 176.580 176.519 0.285 0.000 1.095 428 W CA -0.250 57.254 57.345 0.265 0.000 1.738 428 W CB 0.559 30.125 29.460 0.177 0.000 1.091 428 W HN -0.207 nan 8.180 nan 0.000 0.574 429 T N 1.726 116.482 114.554 0.336 0.000 2.771 429 T HA 0.473 4.823 4.350 -0.001 0.000 0.291 429 T C 0.450 174.955 174.700 -0.326 0.000 0.954 429 T CA -0.245 61.926 62.100 0.119 0.000 1.045 429 T CB 1.859 70.847 68.868 0.200 0.000 0.917 429 T HN -0.006 nan 8.240 nan 0.000 0.484 430 A N 5.949 128.406 122.820 -0.604 0.000 2.498 430 A HA 0.346 4.665 4.320 -0.001 0.000 0.239 430 A C -0.689 176.399 177.584 -0.827 0.000 1.068 430 A CA -1.174 50.102 52.037 -1.269 0.000 0.766 430 A CB -0.025 18.591 19.000 -0.640 0.000 1.003 430 A HN 0.552 nan 8.150 nan 0.000 0.497 431 P HA -0.233 nan 4.420 nan 0.000 0.216 431 P C 1.118 178.173 177.300 -0.408 0.000 1.150 431 P CA 1.718 64.508 63.100 -0.517 0.000 0.843 431 P CB 0.035 31.491 31.700 -0.408 0.000 0.787 432 E N 0.529 120.544 120.200 -0.309 0.000 2.274 432 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 432 E C 1.822 178.276 176.600 -0.242 0.000 0.996 432 E CA 1.313 57.637 56.400 -0.126 0.000 0.840 432 E CB -0.930 28.785 29.700 0.026 0.000 0.772 432 E HN 0.177 nan 8.360 nan 0.000 0.491 433 A N 1.720 124.281 122.820 -0.431 0.000 1.898 433 A HA 0.257 4.576 4.320 -0.001 0.000 0.214 433 A C 2.481 179.675 177.584 -0.649 0.000 1.183 433 A CA 1.593 53.169 52.037 -0.768 0.000 0.622 433 A CB -0.564 17.814 19.000 -1.036 0.000 0.824 433 A HN 0.382 nan 8.150 nan 0.000 0.444 434 A N -0.207 122.346 122.820 -0.444 0.000 1.873 434 A HA 0.056 4.375 4.320 -0.001 0.000 0.215 434 A C 2.172 179.525 177.584 -0.385 0.000 1.186 434 A CA 1.388 53.227 52.037 -0.330 0.000 0.616 434 A CB -0.567 18.294 19.000 -0.232 0.000 0.823 434 A HN 0.433 nan 8.150 nan 0.000 0.442 435 L N -2.329 118.578 121.223 -0.527 0.000 2.023 435 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 435 L C 1.751 178.184 176.870 -0.729 0.000 1.073 435 L CA 1.214 55.598 54.840 -0.760 0.000 0.745 435 L CB -0.378 40.913 42.059 -1.280 0.000 0.900 435 L HN 0.569 nan 8.230 nan 0.000 0.435 436 Y N -1.118 119.098 120.300 -0.140 0.000 2.557 436 Y HA 0.423 4.972 4.550 -0.001 0.000 0.247 436 Y C 1.505 177.355 175.900 -0.082 0.000 1.164 436 Y CA -0.187 57.854 58.100 -0.097 0.000 1.218 436 Y CB -0.046 38.365 38.460 -0.083 0.000 1.210 436 Y HN 0.161 nan 8.280 nan 0.000 0.529 437 G N 1.517 110.282 108.800 -0.059 0.000 2.225 437 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.267 437 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.267 437 G C 0.295 175.228 174.900 0.055 0.000 1.024 437 G CA -0.158 44.961 45.100 0.032 0.000 0.784 437 G HN 0.424 nan 8.290 nan 0.000 0.507 438 R N -0.238 120.210 120.500 -0.087 0.000 2.891 438 R HA 0.403 4.742 4.340 -0.001 0.000 0.248 438 R C -0.375 175.868 176.300 -0.095 0.000 1.439 438 R CA -0.342 55.752 56.100 -0.012 0.000 1.288 438 R CB -0.071 30.242 30.300 0.022 0.000 1.212 438 R HN 0.225 nan 8.270 nan 0.000 0.605 439 F N 1.253 121.239 119.950 0.060 0.000 2.424 439 F HA 0.219 4.745 4.527 -0.001 0.000 0.356 439 F C 1.224 177.060 175.800 0.060 0.000 1.110 439 F CA -0.054 57.989 58.000 0.072 0.000 1.161 439 F CB 1.261 40.308 39.000 0.080 0.000 1.115 439 F HN 0.311 nan 8.300 nan 0.000 0.507 440 T N -0.138 114.545 114.554 0.215 0.000 2.778 440 T HA 0.340 4.689 4.350 -0.001 0.000 0.293 440 T C 0.447 175.259 174.700 0.186 0.000 1.144 440 T CA -0.698 61.496 62.100 0.156 0.000 1.010 440 T CB 1.037 69.967 68.868 0.103 0.000 1.325 440 T HN 0.321 nan 8.240 nan 0.000 0.515 441 I N 0.687 121.358 120.570 0.167 0.000 2.567 441 I HA 0.052 4.222 4.170 -0.001 0.000 0.257 441 I C 1.873 178.137 176.117 0.244 0.000 1.184 441 I CA 1.360 62.804 61.300 0.241 0.000 1.451 441 I CB -0.489 37.640 38.000 0.215 0.000 1.089 441 I HN 0.487 nan 8.210 nan 0.000 0.441 442 K N 0.180 120.673 120.400 0.156 0.000 2.167 442 K HA 0.061 4.380 4.320 -0.001 0.000 0.203 442 K C 2.270 178.985 176.600 0.190 0.000 1.052 442 K CA 1.359 57.719 56.287 0.120 0.000 0.956 442 K CB -0.681 31.868 32.500 0.082 0.000 0.735 442 K HN 0.514 nan 8.250 nan 0.000 0.451 443 S N 0.854 116.672 115.700 0.197 0.000 2.453 443 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 443 S C 1.374 176.187 174.600 0.356 0.000 1.005 443 S CA 0.797 59.127 58.200 0.216 0.000 0.949 443 S CB -0.043 63.209 63.200 0.087 0.000 0.774 443 S HN 0.102 nan 8.310 nan 0.000 0.510 444 D N 1.620 122.250 120.400 0.383 0.000 2.183 444 D HA 0.039 4.678 4.640 -0.001 0.000 0.203 444 D C 2.026 178.676 176.300 0.583 0.000 0.969 444 D CA 0.571 54.862 54.000 0.486 0.000 0.842 444 D CB -0.338 40.769 40.800 0.511 0.000 0.957 444 D HN 0.286 nan 8.370 nan 0.000 0.484 445 V N 0.921 121.051 119.914 0.361 0.000 2.343 445 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 445 V C 2.157 178.436 176.094 0.309 0.000 1.051 445 V CA 1.197 63.524 62.300 0.045 0.000 1.036 445 V CB -0.383 31.276 31.823 -0.273 0.000 0.654 445 V HN 0.400 nan 8.190 nan 0.000 0.451 446 W N 1.098 122.529 121.300 0.219 0.000 2.335 446 W HA -0.207 4.452 4.660 -0.001 0.000 0.311 446 W C 2.499 179.272 176.519 0.423 0.000 1.213 446 W CA 2.112 59.658 57.345 0.336 0.000 1.274 446 W CB -0.661 28.962 29.460 0.270 0.000 1.148 446 W HN 0.328 nan 8.180 nan 0.000 0.498 447 S N 0.765 116.911 115.700 0.743 0.000 2.383 447 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 447 S C 1.571 176.502 174.600 0.553 0.000 1.030 447 S CA 1.694 60.290 58.200 0.660 0.000 1.002 447 S CB -1.064 62.459 63.200 0.539 0.000 0.829 447 S HN 0.337 nan 8.310 nan 0.000 0.467 448 F N 2.487 122.657 119.950 0.367 0.000 2.171 448 F HA 0.011 4.538 4.527 -0.001 0.000 0.300 448 F C 2.225 178.124 175.800 0.165 0.000 1.090 448 F CA 1.113 59.282 58.000 0.281 0.000 1.293 448 F CB -0.844 38.370 39.000 0.357 0.000 1.013 448 F HN 0.215 nan 8.300 nan 0.000 0.486 449 G N 0.971 109.869 108.800 0.163 0.000 2.418 449 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 449 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 449 G C 1.645 176.640 174.900 0.158 0.000 1.158 449 G CA 1.029 46.049 45.100 -0.134 0.000 0.771 449 G HN 0.339 nan 8.290 nan 0.000 0.545 450 I N 0.672 121.480 120.570 0.398 0.000 2.252 450 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 450 I C 2.680 178.881 176.117 0.141 0.000 1.102 450 I CA 0.688 62.121 61.300 0.223 0.000 1.385 450 I CB -1.135 36.887 38.000 0.037 0.000 1.064 450 I HN 0.164 nan 8.210 nan 0.000 0.414 451 L N 0.481 121.820 121.223 0.193 0.000 2.079 451 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 451 L C 2.597 179.424 176.870 -0.072 0.000 1.081 451 L CA 1.231 56.145 54.840 0.124 0.000 0.752 451 L CB -0.132 41.952 42.059 0.042 0.000 0.896 451 L HN 0.176 nan 8.230 nan 0.000 0.433 452 L N -0.572 120.509 121.223 -0.237 0.000 2.127 452 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 452 L C 2.677 179.483 176.870 -0.107 0.000 1.089 452 L CA 1.913 56.593 54.840 -0.267 0.000 0.757 452 L CB -0.862 40.975 42.059 -0.370 0.000 0.899 452 L HN 0.523 nan 8.230 nan 0.000 0.434 453 T N -3.767 110.771 114.554 -0.027 0.000 2.904 453 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 453 T C 1.533 176.235 174.700 0.002 0.000 1.059 453 T CA 0.944 63.044 62.100 0.001 0.000 1.137 453 T CB -0.194 68.683 68.868 0.016 0.000 0.879 453 T HN 0.393 nan 8.240 nan 0.000 0.467 454 E N 1.048 121.268 120.200 0.034 0.000 2.106 454 E HA 0.063 4.412 4.350 -0.001 0.000 0.192 454 E C 2.155 178.785 176.600 0.050 0.000 0.984 454 E CA 0.783 57.226 56.400 0.071 0.000 0.806 454 E CB -0.306 29.488 29.700 0.156 0.000 0.750 454 E HN 0.444 nan 8.360 nan 0.000 0.458 455 L N 0.785 122.022 121.223 0.022 0.000 2.201 455 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 455 L C 2.237 179.117 176.870 0.016 0.000 1.105 455 L CA 1.310 56.161 54.840 0.019 0.000 0.775 455 L CB -0.172 41.876 42.059 -0.018 0.000 0.913 455 L HN 0.258 nan 8.230 nan 0.000 0.440 456 T N -5.961 108.593 114.554 0.000 0.000 3.105 456 T HA 0.053 4.402 4.350 -0.001 0.000 0.253 456 T C 0.966 175.671 174.700 0.009 0.000 1.047 456 T CA 0.469 62.571 62.100 0.003 0.000 0.944 456 T CB -0.116 68.745 68.868 -0.013 0.000 1.016 456 T HN 0.289 nan 8.240 nan 0.000 0.544 457 T N -1.228 113.335 114.554 0.014 0.000 3.460 457 T HA 0.365 4.714 4.350 -0.001 0.000 0.304 457 T C 0.192 174.904 174.700 0.021 0.000 0.991 457 T CA -0.734 61.373 62.100 0.012 0.000 0.975 457 T CB -0.441 68.429 68.868 0.003 0.000 1.196 457 T HN 0.292 nan 8.240 nan 0.000 0.490 458 K N 1.154 121.570 120.400 0.027 0.000 3.035 458 K HA -0.185 4.135 4.320 -0.001 0.000 0.262 458 K C 1.120 177.743 176.600 0.039 0.000 1.024 458 K CA 0.683 56.987 56.287 0.028 0.000 0.748 458 K CB -1.873 30.633 32.500 0.009 0.000 1.247 458 K HN 1.133 nan 8.250 nan 0.000 0.482 459 G N 0.078 108.912 108.800 0.058 0.000 2.143 459 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.249 459 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.249 459 G C 0.075 175.023 174.900 0.080 0.000 0.981 459 G CA 0.382 45.530 45.100 0.081 0.000 0.665 459 G HN 0.436 nan 8.290 nan 0.000 0.528 460 R N 0.057 120.589 120.500 0.054 0.000 2.570 460 R HA 0.377 4.716 4.340 -0.001 0.000 0.277 460 R C 1.000 177.331 176.300 0.051 0.000 1.039 460 R CA -0.079 56.046 56.100 0.042 0.000 1.065 460 R CB 0.416 30.726 30.300 0.015 0.000 0.964 460 R HN 0.123 nan 8.270 nan 0.000 0.428 461 V N 7.471 127.421 119.914 0.059 0.000 2.673 461 V HA 0.061 4.180 4.120 -0.001 0.000 0.303 461 V C -1.780 174.287 176.094 -0.045 0.000 1.046 461 V CA -1.085 61.251 62.300 0.061 0.000 1.126 461 V CB 0.714 32.590 31.823 0.089 0.000 0.934 461 V HN 0.819 nan 8.190 nan 0.000 0.487 462 P HA 0.068 nan 4.420 nan 0.000 0.269 462 P C -0.596 176.628 177.300 -0.127 0.000 1.217 462 P CA -0.006 62.897 63.100 -0.328 0.000 0.783 462 P CB -0.038 31.303 31.700 -0.597 0.000 0.898 463 Y N -0.601 119.621 120.300 -0.129 0.000 2.981 463 Y HA -0.201 4.348 4.550 -0.001 0.000 0.204 463 Y C -0.858 175.009 175.900 -0.054 0.000 1.265 463 Y CA -0.267 57.796 58.100 -0.062 0.000 0.941 463 Y CB -2.429 35.984 38.460 -0.079 0.000 1.254 463 Y HN 0.505 nan 8.280 nan 0.000 0.469 464 P HA -0.278 nan 4.420 nan 0.000 0.219 464 P C 1.667 178.986 177.300 0.033 0.000 1.158 464 P CA 2.470 65.587 63.100 0.028 0.000 0.895 464 P CB -0.014 31.692 31.700 0.010 0.000 0.792 465 G N -2.197 106.621 108.800 0.031 0.000 3.042 465 G HA2 0.209 4.168 3.960 -0.001 0.000 0.212 465 G HA3 0.209 4.168 3.960 -0.001 0.000 0.212 465 G C 0.623 175.519 174.900 -0.006 0.000 1.166 465 G CA -0.103 45.003 45.100 0.009 0.000 0.767 465 G HN 0.215 nan 8.290 nan 0.000 0.546 466 M N 0.583 120.187 119.600 0.006 0.000 2.423 466 M HA 0.431 4.910 4.480 -0.001 0.000 0.335 466 M C -0.568 175.718 176.300 -0.023 0.000 1.177 466 M CA -0.655 54.624 55.300 -0.035 0.000 1.038 466 M CB 2.643 35.197 32.600 -0.076 0.000 1.641 466 M HN -0.171 nan 8.290 nan 0.000 0.455 467 V N 2.866 122.757 119.914 -0.039 0.000 2.617 467 V HA 0.193 4.313 4.120 -0.001 0.000 0.298 467 V C 0.879 176.952 176.094 -0.034 0.000 1.048 467 V CA -0.204 62.084 62.300 -0.020 0.000 0.964 467 V CB 1.415 33.228 31.823 -0.016 0.000 1.004 467 V HN 0.909 nan 8.190 nan 0.000 0.466 468 N N 3.913 122.611 118.700 -0.004 0.000 2.089 468 N HA -0.258 4.481 4.740 -0.001 0.000 0.198 468 N C 1.602 177.097 175.510 -0.025 0.000 1.017 468 N CA 2.486 55.538 53.050 0.002 0.000 0.880 468 N CB -0.513 38.007 38.487 0.055 0.000 1.042 468 N HN 0.835 nan 8.380 nan 0.000 0.446 469 R N 0.879 121.367 120.500 -0.021 0.000 2.341 469 R HA -0.063 4.277 4.340 -0.001 0.000 0.213 469 R C 1.092 177.355 176.300 -0.062 0.000 1.082 469 R CA 1.514 57.594 56.100 -0.033 0.000 1.017 469 R CB -0.411 29.875 30.300 -0.023 0.000 0.860 469 R HN 0.560 nan 8.270 nan 0.000 0.473 470 E N -0.106 120.043 120.200 -0.084 0.000 2.562 470 E HA 0.086 4.436 4.350 -0.001 0.000 0.214 470 E C 1.176 177.679 176.600 -0.162 0.000 0.979 470 E CA -0.133 56.201 56.400 -0.110 0.000 1.002 470 E CB 0.299 29.937 29.700 -0.104 0.000 1.048 470 E HN 0.096 nan 8.360 nan 0.000 0.488 471 V N 1.746 121.541 119.914 -0.198 0.000 2.261 471 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 471 V C 2.382 178.317 176.094 -0.264 0.000 1.047 471 V CA 1.602 63.706 62.300 -0.326 0.000 1.015 471 V CB -0.467 31.109 31.823 -0.411 0.000 0.642 471 V HN 0.383 nan 8.190 nan 0.000 0.446 472 L N 0.112 121.224 121.223 -0.185 0.000 2.042 472 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 472 L C 2.349 179.141 176.870 -0.129 0.000 1.076 472 L CA 2.654 57.399 54.840 -0.158 0.000 0.749 472 L CB -0.471 41.501 42.059 -0.146 0.000 0.893 472 L HN 0.490 nan 8.230 nan 0.000 0.432 473 D N -1.258 119.073 120.400 -0.115 0.000 2.117 473 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 473 D C 2.243 178.504 176.300 -0.066 0.000 0.987 473 D CA 1.041 54.990 54.000 -0.086 0.000 0.829 473 D CB 0.203 40.956 40.800 -0.079 0.000 0.961 473 D HN 0.269 nan 8.370 nan 0.000 0.460 474 Q N -0.108 119.637 119.800 -0.092 0.000 2.050 474 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 474 Q C 2.575 178.610 176.000 0.058 0.000 0.980 474 Q CA 1.655 57.422 55.803 -0.060 0.000 0.840 474 Q CB -0.366 28.260 28.738 -0.186 0.000 0.898 474 Q HN 0.498 nan 8.270 nan 0.000 0.424 475 V N -0.545 119.388 119.914 0.032 0.000 2.626 475 V HA -0.171 3.948 4.120 -0.001 0.000 0.252 475 V C 2.126 178.272 176.094 0.086 0.000 1.067 475 V CA 2.041 64.412 62.300 0.119 0.000 1.081 475 V CB -0.842 31.042 31.823 0.101 0.000 0.686 475 V HN 0.371 nan 8.190 nan 0.000 0.468 476 E N 1.263 121.469 120.200 0.009 0.000 2.204 476 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 476 E C 2.109 178.729 176.600 0.033 0.000 0.989 476 E CA 1.051 57.450 56.400 -0.002 0.000 0.824 476 E CB -0.238 29.434 29.700 -0.048 0.000 0.756 476 E HN 0.628 nan 8.360 nan 0.000 0.477 477 R N -0.436 120.090 120.500 0.044 0.000 2.320 477 R HA 0.086 4.425 4.340 -0.001 0.000 0.211 477 R C 0.907 177.259 176.300 0.087 0.000 0.931 477 R CA 0.534 56.666 56.100 0.054 0.000 1.071 477 R CB 0.447 30.772 30.300 0.041 0.000 1.025 477 R HN 0.440 nan 8.270 nan 0.000 0.495 478 G N 0.242 109.110 108.800 0.113 0.000 2.179 478 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.220 478 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.220 478 G C -0.130 174.858 174.900 0.146 0.000 0.990 478 G CA -0.233 44.942 45.100 0.124 0.000 0.646 478 G HN 0.412 nan 8.290 nan 0.000 0.517 479 Y N 2.667 123.004 120.300 0.060 0.000 2.497 479 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 479 Y C 0.576 176.526 175.900 0.083 0.000 1.199 479 Y CA -0.018 58.120 58.100 0.064 0.000 1.425 479 Y CB 0.520 39.008 38.460 0.047 0.000 1.291 479 Y HN 0.210 nan 8.280 nan 0.000 0.562 480 R N 5.880 125.929 120.500 -0.753 0.000 2.698 480 R HA 0.305 4.644 4.340 -0.001 0.000 0.275 480 R C -0.963 174.849 176.300 -0.813 0.000 1.001 480 R CA -1.113 54.661 56.100 -0.544 0.000 0.896 480 R CB 1.790 31.995 30.300 -0.158 0.000 1.218 480 R HN 0.864 nan 8.270 nan 0.000 0.462 481 M N 3.923 123.164 119.600 -0.598 0.000 2.249 481 M HA 0.113 4.593 4.480 -0.001 0.000 0.340 481 M C -1.628 174.624 176.300 -0.080 0.000 1.166 481 M CA -0.650 54.430 55.300 -0.368 0.000 1.115 481 M CB 0.408 32.742 32.600 -0.443 0.000 1.606 481 M HN 0.219 nan 8.290 nan 0.000 0.448 482 P HA 0.102 nan 4.420 nan 0.000 0.279 482 P C -0.804 176.289 177.300 -0.345 0.000 1.276 482 P CA -0.737 62.262 63.100 -0.168 0.000 0.801 482 P CB 0.546 32.170 31.700 -0.127 0.000 1.127 483 C N 2.130 120.945 119.300 -0.809 0.000 2.590 483 C HA 0.159 4.618 4.460 -0.001 0.000 0.411 483 C C -1.919 172.924 174.990 -0.245 0.000 1.420 483 C CA -0.794 57.798 59.018 -0.710 0.000 1.643 483 C CB -1.619 25.762 27.740 -0.598 0.000 2.528 483 C HN 0.405 nan 8.230 nan 0.000 0.606 484 P HA 0.264 nan 4.420 nan 0.000 0.272 484 P C -2.538 174.731 177.300 -0.051 0.000 1.223 484 P CA -0.914 62.148 63.100 -0.063 0.000 0.784 484 P CB -0.156 31.527 31.700 -0.029 0.000 0.923 485 P HA 0.004 nan 4.420 nan 0.000 0.265 485 P C 0.241 177.536 177.300 -0.008 0.000 1.193 485 P CA 0.807 63.894 63.100 -0.022 0.000 0.765 485 P CB 0.146 31.838 31.700 -0.014 0.000 0.823 486 E N -1.726 118.475 120.200 0.000 0.000 4.071 486 E HA -0.204 4.146 4.350 -0.001 0.000 0.355 486 E C 0.177 176.791 176.600 0.025 0.000 0.653 486 E CA 0.627 57.036 56.400 0.017 0.000 1.298 486 E CB -1.967 27.745 29.700 0.021 0.000 1.712 486 E HN 0.574 nan 8.360 nan 0.000 0.416 487 C N 3.406 122.713 119.300 0.011 0.000 2.514 487 C HA 0.476 4.936 4.460 -0.001 0.000 0.392 487 C C -1.956 173.056 174.990 0.036 0.000 1.294 487 C CA -1.501 57.529 59.018 0.019 0.000 1.957 487 C CB 0.043 27.785 27.740 0.002 0.000 2.541 487 C HN 0.084 nan 8.230 nan 0.000 0.569 488 P HA 0.129 nan 4.420 nan 0.000 0.271 488 P C 0.297 177.656 177.300 0.098 0.000 1.216 488 P CA 0.473 63.630 63.100 0.095 0.000 0.776 488 P CB 0.629 32.424 31.700 0.158 0.000 0.881 489 E N 2.367 122.621 120.200 0.090 0.000 2.171 489 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 489 E C 1.558 178.232 176.600 0.124 0.000 0.997 489 E CA 2.006 58.471 56.400 0.108 0.000 0.810 489 E CB -0.680 29.068 29.700 0.079 0.000 0.738 489 E HN 0.406 nan 8.360 nan 0.000 0.467 490 S N 0.135 115.917 115.700 0.137 0.000 2.383 490 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 490 S C 2.006 176.726 174.600 0.199 0.000 1.030 490 S CA 1.180 59.489 58.200 0.183 0.000 1.002 490 S CB -0.320 63.018 63.200 0.231 0.000 0.829 490 S HN 0.271 nan 8.310 nan 0.000 0.467 491 L N 0.655 121.971 121.223 0.154 0.000 2.179 491 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 491 L C 2.748 179.575 176.870 -0.072 0.000 1.096 491 L CA 1.251 56.102 54.840 0.018 0.000 0.779 491 L CB -0.518 41.495 42.059 -0.077 0.000 0.922 491 L HN 0.521 nan 8.230 nan 0.000 0.443 492 H N -0.235 118.773 119.070 -0.103 0.000 2.423 492 H HA -0.223 4.332 4.556 -0.001 0.000 0.297 492 H C 1.654 176.851 175.328 -0.218 0.000 1.075 492 H CA 1.895 57.844 56.048 -0.165 0.000 1.342 492 H CB 0.312 30.019 29.762 -0.092 0.000 1.395 492 H HN 0.366 nan 8.280 nan 0.000 0.530 493 D N 0.234 120.489 120.400 -0.242 0.000 2.144 493 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 493 D C 2.385 178.455 176.300 -0.383 0.000 0.984 493 D CA 0.686 54.510 54.000 -0.292 0.000 0.834 493 D CB -0.159 40.579 40.800 -0.103 0.000 0.955 493 D HN 0.312 nan 8.370 nan 0.000 0.465 494 L N -0.036 120.963 121.223 -0.373 0.000 2.017 494 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 494 L C 2.254 178.775 176.870 -0.581 0.000 1.073 494 L CA 1.577 56.130 54.840 -0.479 0.000 0.745 494 L CB -0.481 41.261 42.059 -0.530 0.000 0.894 494 L HN 0.158 nan 8.230 nan 0.000 0.432 495 M N -1.996 117.166 119.600 -0.731 0.000 2.080 495 M HA -0.301 4.178 4.480 -0.001 0.000 0.260 495 M C 2.400 177.760 176.300 -1.566 0.000 1.068 495 M CA 1.992 56.542 55.300 -1.250 0.000 1.109 495 M CB -0.874 30.899 32.600 -1.378 0.000 1.342 495 M HN 0.350 nan 8.290 nan 0.000 0.405 496 C N 0.261 118.915 119.300 -1.076 0.000 2.419 496 C HA -0.140 4.319 4.460 -0.001 0.000 0.281 496 C C 2.686 177.419 174.990 -0.428 0.000 1.336 496 C CA 0.846 59.483 59.018 -0.635 0.000 1.770 496 C CB -1.151 26.307 27.740 -0.469 0.000 1.929 496 C HN 0.562 nan 8.230 nan 0.000 0.509 497 Q N -1.020 118.514 119.800 -0.443 0.000 2.123 497 Q HA -0.157 4.182 4.340 -0.001 0.000 0.199 497 Q C 2.283 178.113 176.000 -0.282 0.000 0.966 497 Q CA 1.527 57.147 55.803 -0.304 0.000 0.845 497 Q CB -0.214 28.343 28.738 -0.302 0.000 0.907 497 Q HN 0.701 nan 8.270 nan 0.000 0.439 498 C N -0.503 118.538 119.300 -0.431 0.000 2.432 498 C HA -0.087 4.373 4.460 -0.001 0.000 0.282 498 C C 1.215 176.094 174.990 -0.185 0.000 1.388 498 C CA 0.006 58.826 59.018 -0.331 0.000 1.777 498 C CB -0.758 26.719 27.740 -0.439 0.000 1.882 498 C HN 0.615 nan 8.230 nan 0.000 0.520 499 W N 1.362 122.420 121.300 -0.403 0.000 3.194 499 W HA 0.330 4.990 4.660 -0.001 0.000 0.408 499 W C 0.745 177.190 176.519 -0.123 0.000 1.072 499 W CA -1.023 55.907 57.345 -0.692 0.000 1.953 499 W CB -1.081 27.786 29.460 -0.989 0.000 1.091 499 W HN 0.308 nan 8.180 nan 0.000 0.699 500 R N 1.220 121.823 120.500 0.171 0.000 2.623 500 R HA -0.006 4.334 4.340 -0.001 0.000 0.271 500 R C 1.762 178.240 176.300 0.298 0.000 1.043 500 R CA 0.106 56.309 56.100 0.171 0.000 1.083 500 R CB 0.989 31.329 30.300 0.067 0.000 0.974 500 R HN -0.000 nan 8.270 nan 0.000 0.436 501 K N 1.772 122.309 120.400 0.229 0.000 2.063 501 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 501 K C -0.065 176.617 176.600 0.137 0.000 1.048 501 K CA 1.379 57.784 56.287 0.198 0.000 0.928 501 K CB 0.289 32.867 32.500 0.129 0.000 0.713 501 K HN 0.410 nan 8.250 nan 0.000 0.442 502 E N 1.087 121.348 120.200 0.101 0.000 2.105 502 E HA 0.061 4.411 4.350 -0.001 0.000 0.285 502 E C -2.035 174.608 176.600 0.072 0.000 1.055 502 E CA -2.245 54.194 56.400 0.065 0.000 0.843 502 E CB 1.471 31.192 29.700 0.035 0.000 1.067 502 E HN 0.156 nan 8.360 nan 0.000 0.398 503 P HA -0.168 nan 4.420 nan 0.000 0.216 503 P C 0.894 178.218 177.300 0.039 0.000 1.153 503 P CA 1.111 64.254 63.100 0.072 0.000 0.858 503 P CB 0.464 32.198 31.700 0.055 0.000 0.789 504 E N -0.455 119.756 120.200 0.019 0.000 2.418 504 E HA -0.131 4.219 4.350 -0.001 0.000 0.197 504 E C 1.666 178.253 176.600 -0.022 0.000 1.026 504 E CA 0.726 57.125 56.400 -0.003 0.000 0.862 504 E CB -0.360 29.337 29.700 -0.005 0.000 0.799 504 E HN 0.493 nan 8.360 nan 0.000 0.518 505 E N 0.289 120.480 120.200 -0.015 0.000 2.371 505 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 505 E C 0.355 176.915 176.600 -0.067 0.000 1.012 505 E CA -0.081 56.295 56.400 -0.039 0.000 0.860 505 E CB 0.287 29.975 29.700 -0.020 0.000 0.811 505 E HN -0.029 nan 8.360 nan 0.000 0.502 506 R N 1.771 122.244 120.500 -0.044 0.000 2.543 506 R HA 0.082 4.422 4.340 -0.001 0.000 0.277 506 R C -2.229 173.985 176.300 -0.144 0.000 1.074 506 R CA -1.331 54.722 56.100 -0.077 0.000 1.076 506 R CB 0.235 30.530 30.300 -0.009 0.000 0.993 506 R HN -0.008 nan 8.270 nan 0.000 0.459 507 P HA -0.003 nan 4.420 nan 0.000 0.271 507 P C -0.558 176.610 177.300 -0.219 0.000 1.233 507 P CA -0.272 62.684 63.100 -0.240 0.000 0.789 507 P CB 0.505 32.062 31.700 -0.238 0.000 0.951 508 T N -2.394 112.079 114.554 -0.136 0.000 2.847 508 T HA 0.283 4.632 4.350 -0.001 0.000 0.279 508 T C 0.923 175.528 174.700 -0.158 0.000 0.984 508 T CA -0.267 61.761 62.100 -0.119 0.000 0.988 508 T CB 0.050 68.919 68.868 0.002 0.000 1.040 508 T HN 0.096 nan 8.240 nan 0.000 0.528 509 F N -0.152 119.774 119.950 -0.040 0.000 2.456 509 F HA 0.162 4.689 4.527 -0.001 0.000 0.298 509 F C 2.543 178.301 175.800 -0.070 0.000 1.104 509 F CA 0.654 58.583 58.000 -0.119 0.000 1.435 509 F CB -0.390 38.521 39.000 -0.148 0.000 1.078 509 F HN 0.807 nan 8.300 nan 0.000 0.546 510 E N -0.557 119.727 120.200 0.140 0.000 2.072 510 E HA -0.281 4.068 4.350 -0.001 0.000 0.191 510 E C 2.155 178.808 176.600 0.088 0.000 0.985 510 E CA 1.266 57.726 56.400 0.100 0.000 0.801 510 E CB -0.334 29.421 29.700 0.091 0.000 0.750 510 E HN 0.494 nan 8.360 nan 0.000 0.452 511 Y N 1.136 121.435 120.300 -0.002 0.000 2.145 511 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 511 Y C 2.017 177.933 175.900 0.028 0.000 1.145 511 Y CA 1.624 59.726 58.100 0.005 0.000 1.148 511 Y CB -0.278 38.158 38.460 -0.039 0.000 0.981 511 Y HN 0.011 nan 8.280 nan 0.000 0.507 512 L N 0.306 121.526 121.223 -0.006 0.000 2.079 512 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 512 L C 2.730 179.587 176.870 -0.022 0.000 1.081 512 L CA 1.972 56.770 54.840 -0.070 0.000 0.752 512 L CB -0.663 41.300 42.059 -0.160 0.000 0.896 512 L HN 0.364 nan 8.230 nan 0.000 0.433 513 Q N -0.171 119.623 119.800 -0.010 0.000 2.079 513 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 513 Q C 2.292 178.296 176.000 0.008 0.000 0.974 513 Q CA 1.669 57.486 55.803 0.022 0.000 0.840 513 Q CB -0.035 28.721 28.738 0.031 0.000 0.898 513 Q HN 0.532 nan 8.270 nan 0.000 0.430 514 A N 0.312 123.104 122.820 -0.045 0.000 1.873 514 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 514 A C 1.836 179.365 177.584 -0.092 0.000 1.186 514 A CA 1.207 53.201 52.037 -0.072 0.000 0.616 514 A CB -0.980 17.962 19.000 -0.097 0.000 0.823 514 A HN 0.601 nan 8.150 nan 0.000 0.442 515 F N 0.659 120.406 119.950 -0.339 0.000 2.095 515 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 515 F C 1.876 177.626 175.800 -0.083 0.000 1.104 515 F CA 1.876 59.703 58.000 -0.288 0.000 1.232 515 F CB -0.275 38.450 39.000 -0.457 0.000 0.987 515 F HN 0.136 nan 8.300 nan 0.000 0.475 516 L N -0.233 121.138 121.223 0.246 0.000 2.109 516 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 516 L C 2.380 179.289 176.870 0.065 0.000 1.086 516 L CA 1.395 56.340 54.840 0.175 0.000 0.760 516 L CB -0.711 41.466 42.059 0.197 0.000 0.910 516 L HN 0.143 nan 8.230 nan 0.000 0.437 517 E N 0.027 120.251 120.200 0.040 0.000 2.106 517 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 517 E C 0.824 177.426 176.600 0.004 0.000 0.984 517 E CA 1.114 57.532 56.400 0.030 0.000 0.806 517 E CB 0.150 29.860 29.700 0.017 0.000 0.750 517 E HN 0.458 nan 8.360 nan 0.000 0.458 518 D N -0.763 119.599 120.400 -0.063 0.000 2.342 518 D HA -0.044 4.595 4.640 -0.001 0.000 0.221 518 D C 0.920 177.106 176.300 -0.190 0.000 1.101 518 D CA -0.057 53.878 54.000 -0.107 0.000 0.837 518 D CB -0.041 40.674 40.800 -0.142 0.000 0.938 518 D HN 0.178 nan 8.370 nan 0.000 0.508 519 Y N 1.069 121.155 120.300 -0.357 0.000 2.069 519 Y HA -0.240 4.310 4.550 -0.001 0.000 0.278 519 Y C 0.451 176.062 175.900 -0.482 0.000 1.175 519 Y CA 1.424 59.187 58.100 -0.562 0.000 1.134 519 Y CB -0.193 37.902 38.460 -0.608 0.000 0.965 519 Y HN -0.178 nan 8.280 nan 0.000 0.498 520 F N 1.985 121.902 119.950 -0.055 0.000 2.499 520 F HA 0.205 4.732 4.527 -0.001 0.000 0.353 520 F C 0.436 176.169 175.800 -0.113 0.000 1.196 520 F CA -0.541 57.399 58.000 -0.101 0.000 1.244 520 F CB -0.895 38.118 39.000 0.021 0.000 1.577 520 F HN 0.031 nan 8.300 nan 0.000 0.614 521 T N 0.123 114.656 114.554 -0.037 0.000 2.265 521 T HA -0.129 4.220 4.350 -0.001 0.000 0.553 521 T C 0.043 174.732 174.700 -0.017 0.000 0.873 521 T CA 0.622 62.692 62.100 -0.050 0.000 3.443 521 T CB -1.308 67.538 68.868 -0.038 0.000 1.306 521 T HN 1.026 nan 8.240 nan 0.000 0.297 522 S N -0.275 115.404 115.700 -0.036 0.000 2.908 522 S HA 0.346 4.815 4.470 -0.001 0.000 0.140 522 S C 0.354 174.929 174.600 -0.042 0.000 0.890 522 S CA -0.327 57.857 58.200 -0.026 0.000 0.995 522 S CB -0.228 62.978 63.200 0.009 0.000 1.660 522 S HN 1.325 nan 8.310 nan 0.000 0.507 523 T N -1.142 113.378 114.554 -0.057 0.000 3.584 523 T HA 0.260 4.610 4.350 -0.001 0.000 0.252 523 T C 0.417 175.082 174.700 -0.057 0.000 1.103 523 T CA 0.514 62.579 62.100 -0.059 0.000 0.977 523 T CB -0.820 68.013 68.868 -0.058 0.000 1.044 523 T HN 0.707 nan 8.240 nan 0.000 0.589 524 E N 0.336 120.499 120.200 -0.061 0.000 2.637 524 E HA -0.112 4.237 4.350 -0.001 0.000 0.265 524 E C -2.235 174.296 176.600 -0.115 0.000 1.073 524 E CA 0.952 57.299 56.400 -0.088 0.000 0.778 524 E CB -1.337 28.317 29.700 -0.077 0.000 1.362 524 E HN 0.612 nan 8.360 nan 0.000 0.413 525 P HA 0.438 nan 4.420 nan 0.000 0.348 525 P C -0.196 177.043 177.300 -0.101 0.000 1.239 525 P CA -0.259 62.785 63.100 -0.092 0.000 0.783 525 P CB 0.588 32.251 31.700 -0.063 0.000 1.515 529 P HA 0.222 nan 4.420 nan 0.000 0.213 529 P C 0.274 177.660 177.300 0.143 0.000 1.169 529 P CA 1.770 64.921 63.100 0.086 0.000 0.885 529 P CB 0.541 32.280 31.700 0.066 0.000 0.779 530 G N -0.279 108.624 108.800 0.172 0.000 3.594 530 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.107 530 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.107 530 G C -0.945 174.038 174.900 0.139 0.000 1.307 530 G CA -0.192 45.015 45.100 0.178 0.000 1.089 530 G HN 0.425 nan 8.290 nan 0.000 0.364 531 E N 2.184 122.451 120.200 0.112 0.000 2.055 531 E HA 0.289 4.638 4.350 -0.001 0.000 0.274 531 E C 0.274 176.920 176.600 0.077 0.000 0.949 531 E CA -0.239 56.214 56.400 0.089 0.000 0.775 531 E CB 1.189 30.938 29.700 0.082 0.000 1.097 531 E HN 0.663 nan 8.360 nan 0.000 0.404 532 N N 3.967 122.713 118.700 0.076 0.000 2.463 532 N HA 0.030 4.770 4.740 -0.001 0.000 0.181 532 N C 0.218 175.755 175.510 0.045 0.000 1.078 532 N CA 0.255 53.342 53.050 0.062 0.000 0.902 532 N CB 0.449 38.978 38.487 0.070 0.000 0.970 532 N HN 0.384 nan 8.380 nan 0.000 0.451 533 L N 0.000 121.249 121.223 0.044 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.860 54.840 0.033 0.000 0.813 533 L CB 0.000 42.075 42.059 0.027 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502