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 2vfo_1_A DATA FIRST_RESID 112 DATA SEQUENCE QYSIEADKKF KYSLKLSDYP TLQDAASAAV DGLLIDRDYN FYGGETVDFG DATA SEQUENCE GKVLTIECKA KFIGDGNLIF TKLGKGSRIA GVFMESTTTP WVIKPWTDDN DATA SEQUENCE QWLTDAAAVV ATLKQSKTDG YQPTVSDYVK FPGIETLLPP NAKGQNITST DATA SEQUENCE LEIRECIGVE VHRASGLMAG FLFRGCHFCK MVDANNPSGG KDGIITFENL DATA SEQUENCE SGDWGKGNYV IGGRTSYGSV SSAQFLRNNG GFERDGGVIG FTSYRAGESG DATA SEQUENCE VKTWQGTVGS TTSRNYNLQF RDSVVIYPVW DGFDLGADTD MNPELDRPGD DATA SEQUENCE YPITQYPLHQ LPLNHLIDNL LVRGALGVGF GMDGKGMYVS NITVEDCAGS DATA SEQUENCE GAYLLTHESV FTNIAIIDTN TKDFQANQIY ISGACRVNGL RLIGIRSTDG DATA SEQUENCE QSLTIDAPNS TVSGITGMVD PSRINVANLA EEGLGNIRAN SFGYDSAAIK DATA SEQUENCE LRIHKLSKTL DSGALYSHIN GGAGSGSAYT QLTAISGSTP DAVSLKVNHK DATA SEQUENCE DCRGAEIPFV PDIASDDFIK DSSCFLPYWE NNSTSLKALV KKPNGELVRL DATA SEQUENCE TLATL 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 112 Q HA 0.000 nan 4.340 nan 0.000 0.214 112 Q C 0.000 176.048 176.000 0.080 0.000 1.003 112 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 112 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 113 Y N 1.906 122.215 120.300 0.015 0.000 2.165 113 Y HA -0.138 4.402 4.550 -0.016 0.000 0.286 113 Y C 2.162 178.077 175.900 0.025 0.000 1.155 113 Y CA 2.885 60.997 58.100 0.019 0.000 1.164 113 Y CB -0.289 38.190 38.460 0.032 0.000 0.978 113 Y HN 0.339 nan 8.280 nan 0.000 0.513 114 S N -0.068 115.634 115.700 0.003 0.000 2.400 114 S HA -0.196 4.265 4.470 -0.015 0.000 0.232 114 S C 1.940 176.476 174.600 -0.105 0.000 1.025 114 S CA 1.447 59.614 58.200 -0.055 0.000 0.993 114 S CB -0.834 62.395 63.200 0.047 0.000 0.808 114 S HN 0.419 nan 8.310 nan 0.000 0.478 115 I N 2.597 123.121 120.570 -0.078 0.000 2.202 115 I HA -0.117 4.043 4.170 -0.015 0.000 0.242 115 I C 2.880 178.919 176.117 -0.130 0.000 1.091 115 I CA 1.721 62.979 61.300 -0.069 0.000 1.368 115 I CB -1.452 36.526 38.000 -0.037 0.000 1.058 115 I HN 0.565 nan 8.210 nan 0.000 0.410 116 E N 1.264 121.343 120.200 -0.201 0.000 2.051 116 E HA -0.203 4.138 4.350 -0.015 0.000 0.192 116 E C 2.266 178.616 176.600 -0.417 0.000 0.991 116 E CA 1.512 57.752 56.400 -0.268 0.000 0.799 116 E CB 0.087 29.638 29.700 -0.249 0.000 0.748 116 E HN 0.390 nan 8.360 nan 0.000 0.449 117 A N 1.302 123.770 122.820 -0.587 0.000 1.898 117 A HA -0.184 4.126 4.320 -0.015 0.000 0.216 117 A C 1.809 179.238 177.584 -0.257 0.000 1.181 117 A CA 1.751 53.439 52.037 -0.582 0.000 0.620 117 A CB -0.523 18.195 19.000 -0.470 0.000 0.819 117 A HN 0.271 nan 8.150 nan 0.000 0.442 118 D N -0.355 119.974 120.400 -0.118 0.000 2.263 118 D HA -0.092 4.539 4.640 -0.015 0.000 0.208 118 D C 1.805 178.166 176.300 0.101 0.000 0.971 118 D CA 1.157 55.192 54.000 0.059 0.000 0.867 118 D CB -0.099 40.759 40.800 0.096 0.000 0.929 118 D HN 0.521 nan 8.370 nan 0.000 0.492 119 K N -0.122 120.250 120.400 -0.047 0.000 2.284 119 K HA 0.025 4.336 4.320 -0.015 0.000 0.198 119 K C 1.809 178.356 176.600 -0.088 0.000 1.048 119 K CA 0.456 56.719 56.287 -0.041 0.000 0.987 119 K CB 0.369 32.823 32.500 -0.077 0.000 0.800 119 K HN 0.143 nan 8.250 nan 0.000 0.486 120 K N -0.464 119.779 120.400 -0.262 0.000 2.355 120 K HA 0.134 4.445 4.320 -0.015 0.000 0.198 120 K C -0.296 176.118 176.600 -0.311 0.000 1.039 120 K CA -0.111 55.971 56.287 -0.342 0.000 1.075 120 K CB 0.417 32.608 32.500 -0.515 0.000 0.870 120 K HN -0.194 nan 8.250 nan 0.000 0.540 121 F N 2.367 122.301 119.950 -0.026 0.000 2.458 121 F HA 0.381 4.896 4.527 -0.021 0.000 0.330 121 F C 0.285 176.073 175.800 -0.020 0.000 1.082 121 F CA -1.643 56.325 58.000 -0.053 0.000 0.995 121 F CB 1.481 40.404 39.000 -0.128 0.000 1.170 121 F HN -0.214 nan 8.300 nan 0.000 0.478 122 K N 1.807 122.338 120.400 0.217 0.000 2.412 122 K HA 0.130 4.440 4.320 -0.015 0.000 0.281 122 K C -1.529 175.141 176.600 0.116 0.000 1.027 122 K CA 0.170 56.563 56.287 0.176 0.000 0.989 122 K CB -0.068 32.504 32.500 0.120 0.000 0.935 122 K HN 0.398 nan 8.250 nan 0.000 0.475 123 Y N 2.393 122.733 120.300 0.066 0.000 2.393 123 Y HA 0.310 4.846 4.550 -0.022 0.000 0.338 123 Y C 0.450 176.373 175.900 0.038 0.000 1.029 123 Y CA 0.242 58.374 58.100 0.054 0.000 1.239 123 Y CB 1.289 39.775 38.460 0.043 0.000 1.170 123 Y HN 0.574 nan 8.280 nan 0.000 0.515 124 S N 4.408 120.175 115.700 0.113 0.000 2.543 124 S HA 0.741 5.202 4.470 -0.015 0.000 0.271 124 S C -1.587 173.059 174.600 0.077 0.000 1.148 124 S CA -0.817 57.435 58.200 0.087 0.000 0.914 124 S CB 0.360 63.593 63.200 0.054 0.000 1.096 124 S HN 0.555 nan 8.310 nan 0.000 0.471 125 L N 2.038 123.313 121.223 0.086 0.000 2.303 125 L HA 0.878 5.209 4.340 -0.015 0.000 0.266 125 L C -0.686 176.251 176.870 0.112 0.000 1.011 125 L CA -0.697 54.215 54.840 0.120 0.000 0.818 125 L CB 1.102 43.254 42.059 0.156 0.000 1.326 125 L HN 0.677 nan 8.230 nan 0.000 0.435 126 K N 0.872 121.373 120.400 0.168 0.000 2.316 126 K HA 0.434 4.744 4.320 -0.015 0.000 0.251 126 K C 0.187 176.918 176.600 0.218 0.000 0.934 126 K CA -0.839 55.532 56.287 0.141 0.000 0.802 126 K CB 2.380 34.937 32.500 0.095 0.000 1.171 126 K HN 0.605 nan 8.250 nan 0.000 0.426 127 L N 2.699 124.021 121.223 0.165 0.000 2.191 127 L HA -0.194 4.137 4.340 -0.015 0.000 0.212 127 L C 2.146 179.154 176.870 0.230 0.000 1.103 127 L CA 2.285 57.242 54.840 0.196 0.000 0.769 127 L CB -0.718 41.419 42.059 0.130 0.000 0.908 127 L HN 0.943 nan 8.230 nan 0.000 0.438 128 S N -1.766 114.032 115.700 0.164 0.000 2.419 128 S HA -0.188 4.273 4.470 -0.015 0.000 0.235 128 S C 1.488 176.138 174.600 0.083 0.000 1.019 128 S CA 1.341 59.612 58.200 0.119 0.000 0.982 128 S CB -0.654 62.591 63.200 0.075 0.000 0.789 128 S HN 0.525 nan 8.310 nan 0.000 0.490 129 D N 0.052 120.499 120.400 0.079 0.000 2.340 129 D HA 0.221 4.852 4.640 -0.015 0.000 0.220 129 D C -0.694 175.346 176.300 -0.434 0.000 1.039 129 D CA 0.369 54.281 54.000 -0.147 0.000 0.866 129 D CB 0.051 40.728 40.800 -0.204 0.000 0.913 129 D HN 0.498 nan 8.370 nan 0.000 0.523 130 Y N -0.470 119.867 120.300 0.061 0.000 2.499 130 Y HA 0.267 4.808 4.550 -0.016 0.000 0.347 130 Y C -1.530 174.429 175.900 0.099 0.000 0.987 130 Y CA -1.949 56.189 58.100 0.064 0.000 1.044 130 Y CB 1.966 40.455 38.460 0.048 0.000 1.245 130 Y HN -0.255 nan 8.280 nan 0.000 0.461 131 P HA -0.001 nan 4.420 nan 0.000 0.224 131 P C 0.071 177.529 177.300 0.265 0.000 1.157 131 P CA 0.936 64.151 63.100 0.191 0.000 0.799 131 P CB 0.588 32.366 31.700 0.130 0.000 0.809 132 T N -4.147 110.573 114.554 0.276 0.000 2.883 132 T HA 0.350 4.691 4.350 -0.015 0.000 0.296 132 T C 0.526 175.310 174.700 0.140 0.000 1.117 132 T CA -0.793 61.497 62.100 0.316 0.000 1.006 132 T CB 1.271 70.277 68.868 0.229 0.000 1.191 132 T HN -0.203 nan 8.240 nan 0.000 0.508 133 L N 0.947 122.153 121.223 -0.028 0.000 2.083 133 L HA 0.069 4.400 4.340 -0.015 0.000 0.209 133 L C 2.657 179.372 176.870 -0.259 0.000 1.083 133 L CA 2.025 56.683 54.840 -0.304 0.000 0.752 133 L CB -1.160 40.566 42.059 -0.554 0.000 0.899 133 L HN 0.933 nan 8.230 nan 0.000 0.433 134 Q N -0.308 119.381 119.800 -0.184 0.000 2.124 134 Q HA -0.208 4.123 4.340 -0.015 0.000 0.202 134 Q C 1.834 177.722 176.000 -0.185 0.000 0.977 134 Q CA 2.075 57.740 55.803 -0.230 0.000 0.850 134 Q CB -0.303 28.353 28.738 -0.137 0.000 0.901 134 Q HN 0.557 nan 8.270 nan 0.000 0.429 135 D N -0.310 120.043 120.400 -0.079 0.000 2.117 135 D HA -0.162 4.469 4.640 -0.015 0.000 0.197 135 D C 1.607 177.740 176.300 -0.277 0.000 0.987 135 D CA 1.510 55.487 54.000 -0.038 0.000 0.829 135 D CB -0.246 40.651 40.800 0.163 0.000 0.961 135 D HN 0.425 nan 8.370 nan 0.000 0.460 136 A N 1.316 123.891 122.820 -0.409 0.000 1.898 136 A HA -0.031 4.280 4.320 -0.015 0.000 0.216 136 A C 2.372 179.698 177.584 -0.431 0.000 1.181 136 A CA 2.154 53.755 52.037 -0.726 0.000 0.620 136 A CB -0.697 18.059 19.000 -0.407 0.000 0.819 136 A HN 0.235 nan 8.150 nan 0.000 0.442 137 A N -0.481 122.138 122.820 -0.334 0.000 1.883 137 A HA -0.115 4.196 4.320 -0.015 0.000 0.217 137 A C 2.444 179.903 177.584 -0.209 0.000 1.186 137 A CA 2.202 54.061 52.037 -0.297 0.000 0.624 137 A CB -0.949 17.601 19.000 -0.750 0.000 0.822 137 A HN 0.453 nan 8.150 nan 0.000 0.444 138 S N -0.481 115.086 115.700 -0.222 0.000 2.382 138 S HA 0.007 4.467 4.470 -0.015 0.000 0.228 138 S C 2.098 176.639 174.600 -0.099 0.000 1.027 138 S CA 1.133 59.252 58.200 -0.136 0.000 0.991 138 S CB -0.302 62.834 63.200 -0.107 0.000 0.823 138 S HN 0.798 nan 8.310 nan 0.000 0.469 139 A N 0.892 123.621 122.820 -0.152 0.000 2.132 139 A HA 0.598 4.909 4.320 -0.015 0.000 0.213 139 A C 1.107 178.655 177.584 -0.060 0.000 1.154 139 A CA 0.431 52.412 52.037 -0.093 0.000 0.753 139 A CB -0.386 18.542 19.000 -0.120 0.000 0.826 139 A HN 0.465 nan 8.150 nan 0.000 0.469 140 A N -0.330 122.438 122.820 -0.087 0.000 2.386 140 A HA 0.452 4.763 4.320 -0.015 0.000 0.248 140 A C 1.067 178.656 177.584 0.008 0.000 1.082 140 A CA 0.472 52.495 52.037 -0.023 0.000 0.789 140 A CB 0.429 19.421 19.000 -0.013 0.000 1.025 140 A HN 1.211 nan 8.150 nan 0.000 0.490 141 V N -2.493 117.438 119.914 0.029 0.000 3.408 141 V HA 0.255 4.366 4.120 -0.015 0.000 0.263 141 V C 0.603 176.693 176.094 -0.007 0.000 1.503 141 V CA 1.221 63.516 62.300 -0.009 0.000 1.046 141 V CB 0.321 32.100 31.823 -0.073 0.000 0.851 141 V HN 0.796 nan 8.190 nan 0.000 0.435 142 D N 0.907 121.330 120.400 0.038 0.000 2.900 142 D HA 0.285 4.916 4.640 -0.015 0.000 0.175 142 D C 1.109 177.433 176.300 0.039 0.000 1.476 142 D CA 1.211 55.233 54.000 0.037 0.000 1.488 142 D CB 0.769 41.611 40.800 0.070 0.000 1.426 142 D HN 0.525 nan 8.370 nan 0.000 0.295 143 G N 0.744 109.584 108.800 0.067 0.000 2.389 143 G HA2 0.558 4.509 3.960 -0.015 0.000 0.328 143 G HA3 0.558 4.509 3.960 -0.015 0.000 0.328 143 G C -1.466 173.460 174.900 0.044 0.000 1.133 143 G CA -0.249 44.880 45.100 0.048 0.000 0.891 143 G HN 0.210 nan 8.290 nan 0.000 0.485 144 L N 1.883 123.125 121.223 0.032 0.000 2.441 144 L HA 0.633 4.964 4.340 -0.015 0.000 0.270 144 L C -1.399 175.499 176.870 0.047 0.000 0.973 144 L CA -1.074 53.787 54.840 0.036 0.000 0.842 144 L CB 1.815 43.893 42.059 0.032 0.000 1.239 144 L HN 0.433 nan 8.230 nan 0.000 0.406 145 L N 6.262 127.516 121.223 0.052 0.000 2.272 145 L HA 0.587 4.918 4.340 -0.015 0.000 0.289 145 L C -0.808 176.093 176.870 0.053 0.000 1.032 145 L CA -0.200 54.668 54.840 0.048 0.000 0.810 145 L CB 1.098 43.182 42.059 0.041 0.000 1.205 145 L HN 0.463 nan 8.230 nan 0.000 0.422 146 I N 5.778 126.369 120.570 0.036 0.000 2.269 146 I HA 0.194 4.355 4.170 -0.015 0.000 0.293 146 I C 0.362 176.475 176.117 -0.007 0.000 1.106 146 I CA -0.087 61.217 61.300 0.007 0.000 1.248 146 I CB 0.244 38.186 38.000 -0.097 0.000 1.444 146 I HN 0.677 nan 8.210 nan 0.000 0.497 147 D N 5.588 126.004 120.400 0.027 0.000 2.407 147 D HA 0.024 4.655 4.640 -0.015 0.000 0.208 147 D C 0.563 176.878 176.300 0.025 0.000 1.083 147 D CA -0.070 53.942 54.000 0.021 0.000 0.844 147 D CB 0.563 41.382 40.800 0.031 0.000 0.967 147 D HN 0.561 nan 8.370 nan 0.000 0.506 148 R N -0.184 120.345 120.500 0.048 0.000 2.744 148 R HA 0.473 4.804 4.340 -0.015 0.000 0.279 148 R C -1.262 175.090 176.300 0.085 0.000 0.977 148 R CA -0.817 55.321 56.100 0.063 0.000 0.906 148 R CB 0.911 31.267 30.300 0.093 0.000 1.197 148 R HN -0.375 nan 8.270 nan 0.000 0.463 149 D N 1.434 121.879 120.400 0.074 0.000 2.488 149 D HA -0.020 4.611 4.640 -0.015 0.000 0.238 149 D C -1.132 175.303 176.300 0.226 0.000 1.138 149 D CA 0.723 54.789 54.000 0.109 0.000 0.873 149 D CB 0.416 41.258 40.800 0.071 0.000 1.183 149 D HN 0.432 nan 8.370 nan 0.000 0.458 150 Y N 1.751 122.161 120.300 0.184 0.000 2.326 150 Y HA 0.259 4.802 4.550 -0.012 0.000 0.329 150 Y C -0.774 175.328 175.900 0.338 0.000 0.973 150 Y CA -0.996 57.277 58.100 0.288 0.000 1.162 150 Y CB 0.819 39.542 38.460 0.439 0.000 1.147 150 Y HN 0.182 nan 8.280 nan 0.000 0.456 151 N N 6.657 125.240 118.700 -0.196 0.000 2.408 151 N HA 0.296 5.027 4.740 -0.015 0.000 0.257 151 N C -1.300 174.044 175.510 -0.276 0.000 1.064 151 N CA -0.331 52.621 53.050 -0.164 0.000 0.952 151 N CB 0.516 38.907 38.487 -0.161 0.000 1.093 151 N HN 0.475 nan 8.380 nan 0.000 0.490 152 F N 0.827 120.738 119.950 -0.064 0.000 2.470 152 F HA 0.611 5.130 4.527 -0.014 0.000 0.329 152 F C -0.436 175.360 175.800 -0.006 0.000 1.072 152 F CA -1.646 56.334 58.000 -0.033 0.000 0.989 152 F CB 0.516 39.550 39.000 0.056 0.000 1.193 152 F HN 0.364 nan 8.300 nan 0.000 0.481 153 Y N 0.679 121.056 120.300 0.128 0.000 2.320 153 Y HA 0.747 5.289 4.550 -0.013 0.000 0.324 153 Y C 0.419 176.436 175.900 0.196 0.000 1.190 153 Y CA -1.904 56.219 58.100 0.038 0.000 1.215 153 Y CB 0.422 38.899 38.460 0.029 0.000 1.221 153 Y HN 1.018 nan 8.280 nan 0.000 0.486 154 G N 0.972 109.917 108.800 0.241 0.000 2.272 154 G HA2 0.371 4.321 3.960 -0.015 0.000 0.247 154 G HA3 0.371 4.321 3.960 -0.015 0.000 0.247 154 G C 0.918 175.947 174.900 0.215 0.000 1.272 154 G CA 0.017 45.248 45.100 0.218 0.000 0.921 154 G HN 1.916 nan 8.290 nan 0.000 0.495 155 G N 1.298 110.162 108.800 0.106 0.000 2.176 155 G HA2 -0.271 3.679 3.960 -0.015 0.000 0.253 155 G HA3 -0.271 3.679 3.960 -0.015 0.000 0.253 155 G C 0.435 175.320 174.900 -0.025 0.000 0.979 155 G CA 0.466 45.605 45.100 0.064 0.000 0.641 155 G HN 1.000 nan 8.290 nan 0.000 0.530 156 E N 1.315 121.329 120.200 -0.310 0.000 2.493 156 E HA 0.367 4.708 4.350 -0.015 0.000 0.255 156 E C -0.242 176.220 176.600 -0.230 0.000 0.999 156 E CA 0.671 56.713 56.400 -0.596 0.000 0.934 156 E CB 0.173 29.306 29.700 -0.945 0.000 0.940 156 E HN 0.183 nan 8.360 nan 0.000 0.473 157 T N 4.027 118.509 114.554 -0.120 0.000 2.792 157 T HA 0.387 4.728 4.350 -0.015 0.000 0.280 157 T C -0.870 173.767 174.700 -0.105 0.000 0.990 157 T CA -0.676 61.383 62.100 -0.068 0.000 0.960 157 T CB 1.391 70.245 68.868 -0.024 0.000 0.939 157 T HN 0.233 nan 8.240 nan 0.000 0.439 158 V N 3.162 122.991 119.914 -0.142 0.000 2.448 158 V HA 0.436 4.547 4.120 -0.015 0.000 0.295 158 V C -0.429 175.402 176.094 -0.439 0.000 1.025 158 V CA -0.890 61.173 62.300 -0.395 0.000 0.859 158 V CB 1.811 33.228 31.823 -0.677 0.000 0.988 158 V HN 0.827 nan 8.190 nan 0.000 0.431 159 D N 3.401 123.538 120.400 -0.438 0.000 2.373 159 D HA 0.343 4.973 4.640 -0.015 0.000 0.227 159 D C 0.011 176.090 176.300 -0.369 0.000 1.091 159 D CA -0.422 53.419 54.000 -0.265 0.000 0.840 159 D CB 1.123 41.837 40.800 -0.143 0.000 1.060 159 D HN 0.362 nan 8.370 nan 0.000 0.502 160 F N 1.704 121.581 119.950 -0.121 0.000 2.692 160 F HA 0.248 4.770 4.527 -0.007 0.000 0.303 160 F C 2.116 177.868 175.800 -0.081 0.000 1.114 160 F CA 0.181 58.102 58.000 -0.131 0.000 1.361 160 F CB 0.217 39.121 39.000 -0.160 0.000 1.063 160 F HN 0.652 nan 8.300 nan 0.000 0.550 161 G N 0.259 109.092 108.800 0.055 0.000 2.168 161 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.257 161 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.257 161 G C 1.334 176.258 174.900 0.040 0.000 0.997 161 G CA 0.214 45.330 45.100 0.027 0.000 0.708 161 G HN 1.138 nan 8.290 nan 0.000 0.520 162 G N -1.330 107.508 108.800 0.062 0.000 2.168 162 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.263 162 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.263 162 G C 0.438 175.360 174.900 0.036 0.000 0.977 162 G CA 1.261 46.390 45.100 0.048 0.000 0.659 162 G HN 1.029 nan 8.290 nan 0.000 0.533 163 K N 0.007 120.433 120.400 0.043 0.000 2.237 163 K HA 0.458 4.769 4.320 -0.015 0.000 0.270 163 K C 0.450 177.050 176.600 -0.001 0.000 1.015 163 K CA -0.474 55.825 56.287 0.020 0.000 0.949 163 K CB 1.776 34.293 32.500 0.028 0.000 0.976 163 K HN 0.015 nan 8.250 nan 0.000 0.472 164 V N 5.436 125.343 119.914 -0.011 0.000 2.338 164 V HA 0.156 4.267 4.120 -0.015 0.000 0.255 164 V C -0.019 176.056 176.094 -0.033 0.000 1.082 164 V CA -0.247 62.041 62.300 -0.021 0.000 0.951 164 V CB -0.600 31.215 31.823 -0.012 0.000 1.102 164 V HN 0.519 nan 8.190 nan 0.000 0.489 165 L N 3.819 125.002 121.223 -0.066 0.000 2.334 165 L HA 0.613 4.944 4.340 -0.015 0.000 0.273 165 L C 0.260 177.088 176.870 -0.070 0.000 1.013 165 L CA -0.402 54.393 54.840 -0.074 0.000 0.816 165 L CB 2.297 44.277 42.059 -0.132 0.000 1.278 165 L HN 0.397 nan 8.230 nan 0.000 0.431 166 T N 3.352 117.883 114.554 -0.039 0.000 2.874 166 T HA 0.505 4.845 4.350 -0.015 0.000 0.321 166 T C -0.049 174.643 174.700 -0.013 0.000 1.075 166 T CA -0.205 61.880 62.100 -0.025 0.000 0.966 166 T CB 0.130 68.991 68.868 -0.011 0.000 1.001 166 T HN 0.249 nan 8.240 nan 0.000 0.476 167 I N 3.132 123.695 120.570 -0.011 0.000 2.297 167 I HA 0.328 4.489 4.170 -0.015 0.000 0.291 167 I C 0.301 176.453 176.117 0.058 0.000 1.033 167 I CA -0.632 60.683 61.300 0.025 0.000 1.253 167 I CB 0.992 39.011 38.000 0.032 0.000 1.396 167 I HN 0.412 nan 8.210 nan 0.000 0.476 168 E N 5.959 126.190 120.200 0.052 0.000 2.113 168 E HA 0.365 4.706 4.350 -0.015 0.000 0.273 168 E C -1.471 175.157 176.600 0.046 0.000 0.924 168 E CA -0.373 56.055 56.400 0.046 0.000 0.764 168 E CB 0.988 30.706 29.700 0.031 0.000 1.104 168 E HN 0.546 nan 8.360 nan 0.000 0.406 169 C N 5.222 124.551 119.300 0.048 0.000 2.273 169 C HA 0.462 4.913 4.460 -0.015 0.000 0.328 169 C C 0.543 175.535 174.990 0.003 0.000 1.275 169 C CA -0.677 58.347 59.018 0.009 0.000 1.704 169 C CB 0.261 28.009 27.740 0.013 0.000 2.326 169 C HN 0.755 nan 8.230 nan 0.000 0.517 170 K N 1.530 121.916 120.400 -0.024 0.000 2.706 170 K HA 0.534 4.845 4.320 -0.015 0.000 0.203 170 K C -0.038 176.531 176.600 -0.051 0.000 1.102 170 K CA 0.088 56.362 56.287 -0.022 0.000 1.058 170 K CB 0.803 33.297 32.500 -0.009 0.000 0.779 170 K HN 0.793 nan 8.250 nan 0.000 0.483 171 A N 0.717 123.487 122.820 -0.084 0.000 2.493 171 A HA 0.525 4.836 4.320 -0.015 0.000 0.300 171 A C -1.564 175.938 177.584 -0.137 0.000 1.152 171 A CA -0.889 51.086 52.037 -0.102 0.000 0.643 171 A CB 1.038 19.999 19.000 -0.064 0.000 1.316 171 A HN 0.080 nan 8.150 nan 0.000 0.469 172 K N -0.166 120.184 120.400 -0.085 0.000 2.123 172 K HA 0.626 4.936 4.320 -0.015 0.000 0.259 172 K C -1.665 174.965 176.600 0.051 0.000 0.960 172 K CA -0.214 56.095 56.287 0.038 0.000 0.872 172 K CB 1.017 33.592 32.500 0.125 0.000 1.079 172 K HN 0.385 nan 8.250 nan 0.000 0.440 173 F N 2.451 122.605 119.950 0.339 0.000 2.405 173 F HA 0.379 4.896 4.527 -0.017 0.000 0.355 173 F C 0.227 176.307 175.800 0.467 0.000 1.121 173 F CA -0.736 57.519 58.000 0.424 0.000 1.112 173 F CB 0.496 39.679 39.000 0.305 0.000 1.126 173 F HN 0.177 nan 8.300 nan 0.000 0.481 174 I N 2.919 123.826 120.570 0.561 0.000 2.389 174 I HA 0.774 4.935 4.170 -0.015 0.000 0.288 174 I C 0.158 176.130 176.117 -0.241 0.000 0.999 174 I CA -0.429 60.993 61.300 0.205 0.000 1.129 174 I CB 1.637 39.704 38.000 0.112 0.000 1.288 174 I HN 0.688 nan 8.210 nan 0.000 0.444 175 G N 4.170 112.712 108.800 -0.430 0.000 2.402 175 G HA2 0.174 4.125 3.960 -0.015 0.000 0.301 175 G HA3 0.174 4.125 3.960 -0.015 0.000 0.301 175 G C -1.965 172.661 174.900 -0.456 0.000 1.615 175 G CA -0.876 43.693 45.100 -0.884 0.000 0.889 175 G HN 0.381 nan 8.290 nan 0.000 0.647 176 D N 0.220 120.454 120.400 -0.276 0.000 2.302 176 D HA 0.626 5.257 4.640 -0.015 0.000 0.248 176 D C 1.076 177.356 176.300 -0.033 0.000 1.094 176 D CA 1.713 55.654 54.000 -0.097 0.000 0.897 176 D CB 1.499 42.263 40.800 -0.059 0.000 1.200 176 D HN 1.497 nan 8.370 nan 0.000 0.429 177 G N 2.012 110.848 108.800 0.060 0.000 2.548 177 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.208 177 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.208 177 G C -0.779 174.244 174.900 0.205 0.000 1.308 177 G CA -0.875 44.288 45.100 0.105 0.000 0.924 177 G HN 0.507 nan 8.290 nan 0.000 0.540 178 N N -0.333 118.447 118.700 0.134 0.000 2.400 178 N HA 0.605 5.336 4.740 -0.015 0.000 0.288 178 N C -0.534 174.873 175.510 -0.171 0.000 1.024 178 N CA -0.494 52.527 53.050 -0.048 0.000 0.894 178 N CB 1.791 40.215 38.487 -0.104 0.000 1.173 178 N HN 0.713 nan 8.380 nan 0.000 0.487 179 L N 3.475 124.333 121.223 -0.609 0.000 2.265 179 L HA 0.565 4.896 4.340 -0.015 0.000 0.289 179 L C -1.096 175.439 176.870 -0.559 0.000 1.033 179 L CA -0.249 54.085 54.840 -0.843 0.000 0.814 179 L CB 0.126 41.252 42.059 -1.555 0.000 1.203 179 L HN 0.507 nan 8.230 nan 0.000 0.423 180 I N 5.829 126.232 120.570 -0.277 0.000 2.330 180 I HA 0.298 4.458 4.170 -0.015 0.000 0.289 180 I C -0.832 175.382 176.117 0.161 0.000 1.001 180 I CA -0.398 60.826 61.300 -0.126 0.000 1.193 180 I CB 0.792 38.743 38.000 -0.082 0.000 1.345 180 I HN 0.356 nan 8.210 nan 0.000 0.461 181 F N 4.181 124.074 119.950 -0.095 0.000 2.415 181 F HA 0.522 5.036 4.527 -0.021 0.000 0.348 181 F C 0.733 176.584 175.800 0.085 0.000 1.119 181 F CA -1.153 56.898 58.000 0.086 0.000 1.069 181 F CB 1.799 40.862 39.000 0.104 0.000 1.124 181 F HN 0.390 nan 8.300 nan 0.000 0.472 182 T N 0.221 114.958 114.554 0.305 0.000 2.906 182 T HA 0.452 4.793 4.350 -0.015 0.000 0.295 182 T C -0.368 174.462 174.700 0.217 0.000 1.075 182 T CA -0.994 61.218 62.100 0.187 0.000 1.005 182 T CB 2.127 71.047 68.868 0.087 0.000 1.136 182 T HN 0.457 nan 8.240 nan 0.000 0.498 183 K N 0.658 121.147 120.400 0.148 0.000 3.096 183 K HA -0.131 4.180 4.320 -0.015 0.000 0.266 183 K C -0.458 176.234 176.600 0.154 0.000 1.043 183 K CA 0.259 56.621 56.287 0.125 0.000 0.758 183 K CB -2.312 30.240 32.500 0.087 0.000 1.260 183 K HN 0.732 nan 8.250 nan 0.000 0.481 184 L N 0.502 121.799 121.223 0.125 0.000 2.349 184 L HA 0.272 4.603 4.340 -0.015 0.000 0.275 184 L C 1.522 178.418 176.870 0.043 0.000 1.115 184 L CA -0.041 54.816 54.840 0.027 0.000 0.820 184 L CB 1.010 43.024 42.059 -0.075 0.000 1.135 184 L HN 0.285 nan 8.230 nan 0.000 0.445 185 G N 2.414 111.227 108.800 0.023 0.000 2.527 185 G HA2 0.153 4.104 3.960 -0.015 0.000 0.248 185 G HA3 0.153 4.104 3.960 -0.015 0.000 0.248 185 G C -0.361 174.560 174.900 0.036 0.000 1.231 185 G CA -0.649 44.469 45.100 0.030 0.000 0.838 185 G HN 0.583 nan 8.290 nan 0.000 0.570 186 K N 0.423 120.850 120.400 0.045 0.000 2.511 186 K HA 0.304 4.615 4.320 -0.015 0.000 0.280 186 K C 1.215 177.835 176.600 0.034 0.000 1.008 186 K CA 1.176 57.494 56.287 0.052 0.000 1.050 186 K CB 0.533 33.056 32.500 0.039 0.000 0.889 186 K HN 1.018 nan 8.250 nan 0.000 0.484 187 G N 1.728 110.556 108.800 0.046 0.000 2.176 187 G HA2 -0.246 3.704 3.960 -0.015 0.000 0.232 187 G HA3 -0.246 3.704 3.960 -0.015 0.000 0.232 187 G C 0.096 175.010 174.900 0.024 0.000 0.986 187 G CA -0.145 44.974 45.100 0.032 0.000 0.643 187 G HN 0.536 nan 8.290 nan 0.000 0.522 188 S N 0.424 116.138 115.700 0.023 0.000 2.572 188 S HA 0.655 5.115 4.470 -0.015 0.000 0.279 188 S C 0.543 175.162 174.600 0.031 0.000 1.341 188 S CA 0.114 58.311 58.200 -0.004 0.000 1.043 188 S CB 0.963 64.134 63.200 -0.048 0.000 0.887 188 S HN 0.563 nan 8.310 nan 0.000 0.516 189 R N 1.072 121.579 120.500 0.011 0.000 2.673 189 R HA 0.583 4.913 4.340 -0.015 0.000 0.281 189 R C -1.354 174.976 176.300 0.050 0.000 0.991 189 R CA -0.506 55.621 56.100 0.046 0.000 0.896 189 R CB 1.587 31.870 30.300 -0.028 0.000 1.201 189 R HN 0.488 nan 8.270 nan 0.000 0.457 190 I N 1.829 122.471 120.570 0.120 0.000 2.439 190 I HA 0.505 4.666 4.170 -0.015 0.000 0.285 190 I C -0.592 175.620 176.117 0.157 0.000 1.021 190 I CA -0.568 60.816 61.300 0.142 0.000 1.091 190 I CB 2.089 40.205 38.000 0.192 0.000 1.242 190 I HN 0.632 nan 8.210 nan 0.000 0.439 191 A N 4.031 126.924 122.820 0.123 0.000 2.355 191 A HA 0.760 5.071 4.320 -0.015 0.000 0.317 191 A C 0.726 178.379 177.584 0.114 0.000 1.094 191 A CA 0.069 52.178 52.037 0.120 0.000 0.764 191 A CB 1.291 20.330 19.000 0.066 0.000 1.230 191 A HN 1.166 nan 8.150 nan 0.000 0.448 192 G N 0.727 109.599 108.800 0.120 0.000 2.159 192 G HA2 -0.070 3.881 3.960 -0.015 0.000 0.256 192 G HA3 -0.070 3.881 3.960 -0.015 0.000 0.256 192 G C 0.569 175.560 174.900 0.152 0.000 0.977 192 G CA 0.248 45.419 45.100 0.120 0.000 0.652 192 G HN 2.032 nan 8.290 nan 0.000 0.531 193 V N 0.090 120.107 119.914 0.172 0.000 2.788 193 V HA 0.508 4.619 4.120 -0.015 0.000 0.307 193 V C 0.118 176.395 176.094 0.306 0.000 1.069 193 V CA 0.499 62.937 62.300 0.230 0.000 1.173 193 V CB 0.912 32.925 31.823 0.316 0.000 0.925 193 V HN 0.690 nan 8.190 nan 0.000 0.492 194 F N 8.003 128.036 119.950 0.138 0.000 2.553 194 F HA 0.616 5.131 4.527 -0.020 0.000 0.335 194 F C -0.391 175.527 175.800 0.197 0.000 1.148 194 F CA -1.062 57.036 58.000 0.164 0.000 0.963 194 F CB 1.538 40.590 39.000 0.087 0.000 1.217 194 F HN 0.377 nan 8.300 nan 0.000 0.441 195 M N 4.595 124.252 119.600 0.094 0.000 2.264 195 M HA 0.390 4.861 4.480 -0.015 0.000 0.352 195 M C -0.664 175.689 176.300 0.089 0.000 1.173 195 M CA -0.274 55.112 55.300 0.143 0.000 1.075 195 M CB 1.321 33.871 32.600 -0.083 0.000 1.621 195 M HN 0.692 nan 8.290 nan 0.000 0.457 196 E N 1.310 121.657 120.200 0.245 0.000 2.290 196 E HA 0.427 4.768 4.350 -0.015 0.000 0.274 196 E C -0.888 175.788 176.600 0.128 0.000 0.889 196 E CA -0.409 56.110 56.400 0.198 0.000 0.760 196 E CB 1.708 31.610 29.700 0.336 0.000 1.206 196 E HN 0.767 nan 8.360 nan 0.000 0.419 197 S N 1.835 117.574 115.700 0.065 0.000 2.584 197 S HA 0.050 4.511 4.470 -0.015 0.000 0.270 197 S C 1.167 175.762 174.600 -0.008 0.000 1.346 197 S CA 0.263 58.470 58.200 0.012 0.000 1.018 197 S CB 1.239 64.443 63.200 0.006 0.000 0.899 197 S HN 0.694 nan 8.310 nan 0.000 0.542 198 T N -1.826 112.696 114.554 -0.052 0.000 3.035 198 T HA 0.108 4.448 4.350 -0.015 0.000 0.259 198 T C 0.700 175.377 174.700 -0.039 0.000 1.078 198 T CA 0.423 62.492 62.100 -0.051 0.000 1.132 198 T CB -0.620 68.200 68.868 -0.081 0.000 0.900 198 T HN 0.605 nan 8.240 nan 0.000 0.480 199 T N 2.940 117.473 114.554 -0.036 0.000 2.856 199 T HA 0.421 4.762 4.350 -0.015 0.000 0.292 199 T C -0.335 174.339 174.700 -0.043 0.000 0.980 199 T CA -0.287 61.792 62.100 -0.035 0.000 1.091 199 T CB 1.296 70.151 68.868 -0.022 0.000 0.936 199 T HN 0.162 nan 8.240 nan 0.000 0.503 200 T N 6.708 121.217 114.554 -0.074 0.000 2.832 200 T HA 0.378 4.719 4.350 -0.015 0.000 0.313 200 T C -2.025 172.575 174.700 -0.167 0.000 1.035 200 T CA -1.093 60.940 62.100 -0.112 0.000 0.950 200 T CB 0.738 69.521 68.868 -0.141 0.000 0.984 200 T HN 0.420 nan 8.240 nan 0.000 0.486 201 P HA 0.320 nan 4.420 nan 0.000 0.282 201 P C -0.806 176.376 177.300 -0.197 0.000 1.287 201 P CA -0.921 62.123 63.100 -0.095 0.000 0.792 201 P CB 1.023 32.732 31.700 0.016 0.000 1.163 202 W N 0.306 121.595 121.300 -0.018 0.000 2.311 202 W HA 0.400 5.051 4.660 -0.015 0.000 0.310 202 W C 0.141 176.628 176.519 -0.053 0.000 1.274 202 W CA 0.028 57.350 57.345 -0.038 0.000 1.215 202 W CB 0.824 30.263 29.460 -0.034 0.000 1.227 202 W HN 0.116 nan 8.180 nan 0.000 0.523 203 V N 3.540 123.526 119.914 0.121 0.000 2.823 203 V HA 0.707 4.818 4.120 -0.015 0.000 0.312 203 V C -0.283 175.762 176.094 -0.083 0.000 1.072 203 V CA -1.571 60.723 62.300 -0.009 0.000 0.937 203 V CB 1.385 33.176 31.823 -0.053 0.000 1.013 203 V HN 0.505 nan 8.190 nan 0.000 0.430 204 I N 0.077 120.496 120.570 -0.251 0.000 2.676 204 I HA 0.693 4.854 4.170 -0.015 0.000 0.309 204 I C -0.193 175.693 176.117 -0.385 0.000 0.990 204 I CA -0.718 60.387 61.300 -0.324 0.000 1.168 204 I CB 1.736 39.507 38.000 -0.380 0.000 1.343 204 I HN 0.820 nan 8.210 nan 0.000 0.482 205 K N 5.456 125.624 120.400 -0.387 0.000 2.752 205 K HA 0.417 4.728 4.320 -0.015 0.000 0.199 205 K C -2.457 173.838 176.600 -0.509 0.000 1.069 205 K CA -1.536 54.365 56.287 -0.644 0.000 1.033 205 K CB 1.221 33.222 32.500 -0.830 0.000 1.229 205 K HN 0.459 nan 8.250 nan 0.000 0.572 206 P HA 0.057 nan 4.420 nan 0.000 0.237 206 P C -1.418 176.197 177.300 0.526 0.000 1.723 206 P CA -0.144 63.081 63.100 0.207 0.000 0.882 206 P CB -0.821 31.079 31.700 0.334 0.000 1.810 207 W N -0.738 120.609 121.300 0.078 0.000 3.167 207 W HA 0.576 5.226 4.660 -0.016 0.000 0.324 207 W C -0.538 175.959 176.519 -0.036 0.000 1.230 207 W CA -0.951 56.377 57.345 -0.028 0.000 1.184 207 W CB 0.161 29.454 29.460 -0.278 0.000 1.414 207 W HN -0.144 nan 8.180 nan 0.000 0.551 208 T N -1.443 113.184 114.554 0.122 0.000 2.862 208 T HA 0.197 4.538 4.350 -0.015 0.000 0.276 208 T C 0.775 175.511 174.700 0.059 0.000 0.974 208 T CA 0.302 62.419 62.100 0.028 0.000 0.966 208 T CB 1.074 69.972 68.868 0.050 0.000 1.072 208 T HN 0.628 nan 8.240 nan 0.000 0.538 209 D N -1.011 119.399 120.400 0.017 0.000 2.378 209 D HA -0.068 4.563 4.640 -0.015 0.000 0.222 209 D C 0.837 177.162 176.300 0.042 0.000 0.980 209 D CA 0.511 54.530 54.000 0.031 0.000 0.907 209 D CB -0.352 40.451 40.800 0.005 0.000 0.899 209 D HN 0.625 nan 8.370 nan 0.000 0.527 210 D N -0.412 120.013 120.400 0.042 0.000 2.424 210 D HA 0.016 4.647 4.640 -0.015 0.000 0.220 210 D C 0.040 176.350 176.300 0.017 0.000 1.150 210 D CA -0.316 53.701 54.000 0.029 0.000 0.831 210 D CB -0.523 40.294 40.800 0.028 0.000 0.981 210 D HN -0.075 nan 8.370 nan 0.000 0.500 211 N N 0.860 119.580 118.700 0.033 0.000 2.725 211 N HA -0.190 4.540 4.740 -0.015 0.000 0.249 211 N C -1.066 174.387 175.510 -0.094 0.000 1.103 211 N CA 0.478 53.488 53.050 -0.067 0.000 0.707 211 N CB -0.668 37.681 38.487 -0.230 0.000 1.043 211 N HN 0.258 nan 8.380 nan 0.000 0.553 212 Q N -0.446 119.369 119.800 0.026 0.000 2.261 212 Q HA 0.197 4.528 4.340 -0.015 0.000 0.252 212 Q C 0.116 176.215 176.000 0.166 0.000 0.915 212 Q CA -0.160 55.695 55.803 0.088 0.000 0.915 212 Q CB 0.298 29.108 28.738 0.120 0.000 1.204 212 Q HN 0.266 nan 8.270 nan 0.000 0.421 213 W N 2.546 123.980 121.300 0.224 0.000 2.223 213 W HA 0.118 4.768 4.660 -0.016 0.000 0.334 213 W C 0.240 176.900 176.519 0.235 0.000 1.334 213 W CA -0.229 57.281 57.345 0.274 0.000 1.246 213 W CB 0.376 29.996 29.460 0.267 0.000 1.184 213 W HN 0.373 nan 8.180 nan 0.000 0.563 214 L N 3.595 125.139 121.223 0.535 0.000 2.305 214 L HA 0.256 4.586 4.340 -0.015 0.000 0.281 214 L C 1.282 178.404 176.870 0.420 0.000 1.085 214 L CA -0.132 54.911 54.840 0.339 0.000 0.813 214 L CB 1.111 43.269 42.059 0.166 0.000 1.157 214 L HN 0.638 nan 8.230 nan 0.000 0.436 215 T N -3.191 111.569 114.554 0.343 0.000 2.969 215 T HA 0.039 4.380 4.350 -0.015 0.000 0.250 215 T C 0.370 175.257 174.700 0.312 0.000 1.021 215 T CA -0.364 61.970 62.100 0.389 0.000 1.003 215 T CB 0.032 69.096 68.868 0.327 0.000 1.040 215 T HN 0.451 nan 8.240 nan 0.000 0.492 216 D N 1.421 121.932 120.400 0.186 0.000 2.371 216 D HA 0.557 5.188 4.640 -0.015 0.000 0.256 216 D C 1.459 177.799 176.300 0.066 0.000 1.193 216 D CA 0.334 54.404 54.000 0.117 0.000 0.881 216 D CB 1.180 42.024 40.800 0.075 0.000 1.143 216 D HN 0.215 nan 8.370 nan 0.000 0.473 217 A N 4.282 127.150 122.820 0.080 0.000 1.892 217 A HA -0.162 4.149 4.320 -0.015 0.000 0.218 217 A C 2.171 179.735 177.584 -0.034 0.000 1.188 217 A CA 2.102 54.157 52.037 0.030 0.000 0.631 217 A CB -1.063 17.979 19.000 0.069 0.000 0.822 217 A HN 0.716 nan 8.150 nan 0.000 0.447 218 A N -0.403 122.407 122.820 -0.017 0.000 1.933 218 A HA 0.146 4.457 4.320 -0.015 0.000 0.218 218 A C 2.492 180.045 177.584 -0.051 0.000 1.175 218 A CA 2.163 54.179 52.037 -0.035 0.000 0.628 218 A CB -0.963 18.024 19.000 -0.021 0.000 0.814 218 A HN 1.123 nan 8.150 nan 0.000 0.444 219 A N -0.565 122.230 122.820 -0.042 0.000 1.898 219 A HA 0.028 4.339 4.320 -0.015 0.000 0.216 219 A C 2.211 179.734 177.584 -0.102 0.000 1.181 219 A CA 1.708 53.715 52.037 -0.051 0.000 0.620 219 A CB -0.862 18.128 19.000 -0.017 0.000 0.819 219 A HN 0.390 nan 8.150 nan 0.000 0.442 220 V N -0.307 119.513 119.914 -0.157 0.000 2.343 220 V HA -0.227 3.884 4.120 -0.015 0.000 0.247 220 V C 2.549 178.521 176.094 -0.203 0.000 1.051 220 V CA 1.957 64.100 62.300 -0.262 0.000 1.036 220 V CB -0.851 30.650 31.823 -0.537 0.000 0.654 220 V HN 0.363 nan 8.190 nan 0.000 0.451 221 V N 0.519 120.342 119.914 -0.152 0.000 2.407 221 V HA -0.258 3.853 4.120 -0.015 0.000 0.248 221 V C 2.683 178.711 176.094 -0.110 0.000 1.055 221 V CA 1.911 64.138 62.300 -0.123 0.000 1.049 221 V CB -1.155 30.609 31.823 -0.098 0.000 0.662 221 V HN 0.570 nan 8.190 nan 0.000 0.455 222 A N 0.573 123.334 122.820 -0.097 0.000 2.125 222 A HA -0.196 4.114 4.320 -0.015 0.000 0.219 222 A C 2.370 179.904 177.584 -0.083 0.000 1.156 222 A CA 2.060 54.050 52.037 -0.080 0.000 0.671 222 A CB -0.774 18.186 19.000 -0.066 0.000 0.794 222 A HN 0.663 nan 8.150 nan 0.000 0.459 223 T N -2.197 112.289 114.554 -0.114 0.000 3.113 223 T HA 0.246 4.587 4.350 -0.015 0.000 0.256 223 T C 0.621 175.267 174.700 -0.090 0.000 1.131 223 T CA -0.189 61.831 62.100 -0.133 0.000 1.074 223 T CB -0.694 68.046 68.868 -0.213 0.000 0.944 223 T HN 0.255 nan 8.240 nan 0.000 0.516 224 L N 2.462 123.659 121.223 -0.043 0.000 2.578 224 L HA 0.163 4.494 4.340 -0.015 0.000 0.279 224 L C 0.430 177.427 176.870 0.212 0.000 1.227 224 L CA 0.480 55.366 54.840 0.078 0.000 0.900 224 L CB 0.183 42.262 42.059 0.033 0.000 1.144 224 L HN 0.518 nan 8.230 nan 0.000 0.496 225 K N 2.753 123.301 120.400 0.246 0.000 2.556 225 K HA 0.424 4.735 4.320 -0.015 0.000 0.274 225 K C -1.407 175.084 176.600 -0.181 0.000 0.966 225 K CA -1.065 55.279 56.287 0.095 0.000 0.865 225 K CB 1.426 33.900 32.500 -0.042 0.000 1.444 225 K HN 0.331 nan 8.250 nan 0.000 0.433 226 Q N 1.331 120.768 119.800 -0.604 0.000 2.337 226 Q HA 0.310 4.641 4.340 -0.015 0.000 0.255 226 Q C -1.099 174.693 176.000 -0.346 0.000 0.997 226 Q CA -0.273 55.104 55.803 -0.710 0.000 0.925 226 Q CB 1.540 29.723 28.738 -0.926 0.000 1.212 226 Q HN 0.586 nan 8.270 nan 0.000 0.436 227 S N 1.653 117.208 115.700 -0.242 0.000 2.565 227 S HA 0.269 4.730 4.470 -0.015 0.000 0.269 227 S C -0.310 174.230 174.600 -0.100 0.000 1.153 227 S CA -0.713 57.398 58.200 -0.148 0.000 0.835 227 S CB 1.170 64.295 63.200 -0.125 0.000 1.122 227 S HN 0.620 nan 8.310 nan 0.000 0.462 228 K N 0.957 121.323 120.400 -0.056 0.000 2.444 228 K HA 0.188 4.498 4.320 -0.015 0.000 0.193 228 K C 0.539 177.141 176.600 0.005 0.000 1.024 228 K CA 0.254 56.533 56.287 -0.012 0.000 1.077 228 K CB 0.418 32.930 32.500 0.020 0.000 0.833 228 K HN 0.550 nan 8.250 nan 0.000 0.517 229 T N -0.820 113.708 114.554 -0.042 0.000 2.637 229 T HA 0.101 4.442 4.350 -0.015 0.000 0.303 229 T C -1.599 172.938 174.700 -0.271 0.000 1.288 229 T CA -0.534 61.507 62.100 -0.100 0.000 1.040 229 T CB 0.951 69.826 68.868 0.012 0.000 1.644 229 T HN 0.160 nan 8.240 nan 0.000 0.480 230 D N -0.035 120.002 120.400 -0.605 0.000 2.723 230 D HA 0.029 4.660 4.640 -0.015 0.000 0.236 230 D C 0.183 176.264 176.300 -0.364 0.000 1.138 230 D CA 2.128 55.828 54.000 -0.501 0.000 0.676 230 D CB -1.598 39.100 40.800 -0.169 0.000 1.069 230 D HN 1.224 nan 8.370 nan 0.000 0.430 231 G N -0.985 107.593 108.800 -0.369 0.000 2.362 231 G HA2 0.472 4.423 3.960 -0.015 0.000 0.288 231 G HA3 0.472 4.423 3.960 -0.015 0.000 0.288 231 G C -1.571 173.433 174.900 0.173 0.000 1.305 231 G CA -0.349 44.750 45.100 -0.002 0.000 0.910 231 G HN 0.613 nan 8.290 nan 0.000 0.518 232 Y N -1.720 118.649 120.300 0.115 0.000 2.597 232 Y HA 0.799 5.339 4.550 -0.016 0.000 0.340 232 Y C -0.260 175.712 175.900 0.121 0.000 1.097 232 Y CA -1.359 56.823 58.100 0.138 0.000 1.037 232 Y CB 0.937 39.524 38.460 0.210 0.000 1.305 232 Y HN 0.636 nan 8.280 nan 0.000 0.463 233 Q N 3.646 123.593 119.800 0.244 0.000 2.289 233 Q HA 0.283 4.613 4.340 -0.015 0.000 0.273 233 Q C -2.432 173.705 176.000 0.229 0.000 1.029 233 Q CA -1.730 54.174 55.803 0.168 0.000 0.896 233 Q CB 0.424 29.259 28.738 0.161 0.000 1.182 233 Q HN 0.388 nan 8.270 nan 0.000 0.385 234 P HA -0.086 nan 4.420 nan 0.000 0.267 234 P C -0.516 176.862 177.300 0.130 0.000 1.200 234 P CA 0.265 63.467 63.100 0.169 0.000 0.772 234 P CB 0.736 32.515 31.700 0.130 0.000 0.855 235 T N -2.432 112.166 114.554 0.073 0.000 2.831 235 T HA 0.317 4.657 4.350 -0.015 0.000 0.287 235 T C 1.121 175.573 174.700 -0.414 0.000 1.070 235 T CA -0.250 61.795 62.100 -0.091 0.000 1.010 235 T CB 0.548 69.399 68.868 -0.028 0.000 1.264 235 T HN 0.123 nan 8.240 nan 0.000 0.532 236 V N -0.002 119.631 119.914 -0.469 0.000 2.594 236 V HA -0.071 4.040 4.120 -0.015 0.000 0.253 236 V C 2.534 178.379 176.094 -0.416 0.000 1.069 236 V CA 2.193 64.061 62.300 -0.720 0.000 1.082 236 V CB -1.905 29.761 31.823 -0.262 0.000 0.680 236 V HN 1.008 nan 8.190 nan 0.000 0.469 237 S N -0.037 115.541 115.700 -0.202 0.000 2.423 237 S HA -0.218 4.243 4.470 -0.015 0.000 0.231 237 S C 1.622 176.352 174.600 0.216 0.000 1.014 237 S CA 1.362 59.551 58.200 -0.019 0.000 0.965 237 S CB -0.740 62.324 63.200 -0.226 0.000 0.785 237 S HN 0.675 nan 8.310 nan 0.000 0.495 238 D N 0.744 121.232 120.400 0.146 0.000 2.218 238 D HA -0.067 4.564 4.640 -0.015 0.000 0.204 238 D C 1.364 177.886 176.300 0.371 0.000 0.976 238 D CA 0.973 55.172 54.000 0.332 0.000 0.853 238 D CB -0.260 40.801 40.800 0.435 0.000 0.939 238 D HN 0.459 nan 8.370 nan 0.000 0.481 239 Y N 0.779 121.191 120.300 0.186 0.000 2.274 239 Y HA -0.104 4.438 4.550 -0.015 0.000 0.290 239 Y C 2.544 178.491 175.900 0.078 0.000 1.145 239 Y CA -0.097 58.077 58.100 0.124 0.000 1.203 239 Y CB -1.004 37.508 38.460 0.086 0.000 0.984 239 Y HN -0.130 nan 8.280 nan 0.000 0.533 240 V N -0.294 119.753 119.914 0.222 0.000 2.446 240 V HA -0.154 3.956 4.120 -0.015 0.000 0.244 240 V C 2.353 178.385 176.094 -0.104 0.000 1.039 240 V CA 1.662 64.019 62.300 0.096 0.000 1.045 240 V CB -0.440 31.489 31.823 0.176 0.000 0.681 240 V HN 0.125 nan 8.190 nan 0.000 0.459 241 K N 0.643 120.922 120.400 -0.201 0.000 2.097 241 K HA -0.074 4.237 4.320 -0.015 0.000 0.206 241 K C 0.240 176.325 176.600 -0.858 0.000 1.049 241 K CA 1.450 57.278 56.287 -0.765 0.000 0.933 241 K CB -0.178 31.732 32.500 -0.983 0.000 0.717 241 K HN 0.416 nan 8.250 nan 0.000 0.442 242 F N 1.372 121.294 119.950 -0.047 0.000 2.453 242 F HA 0.366 4.884 4.527 -0.016 0.000 0.358 242 F C -2.330 173.474 175.800 0.005 0.000 1.129 242 F CA -3.076 54.910 58.000 -0.022 0.000 1.200 242 F CB 1.056 40.078 39.000 0.036 0.000 1.431 242 F HN -0.178 nan 8.300 nan 0.000 0.503 243 P HA 0.196 nan 4.420 nan 0.000 0.264 243 P C 0.977 178.317 177.300 0.066 0.000 1.193 243 P CA 1.028 64.160 63.100 0.053 0.000 0.763 243 P CB 0.852 32.551 31.700 -0.002 0.000 0.810 244 G N 3.173 112.001 108.800 0.046 0.000 2.213 244 G HA2 -0.318 3.633 3.960 -0.015 0.000 0.236 244 G HA3 -0.318 3.633 3.960 -0.015 0.000 0.236 244 G C 0.922 175.828 174.900 0.010 0.000 0.991 244 G CA 0.150 45.260 45.100 0.016 0.000 0.629 244 G HN 0.549 nan 8.290 nan 0.000 0.517 245 I N 0.955 121.566 120.570 0.068 0.000 2.493 245 I HA -0.004 4.157 4.170 -0.015 0.000 0.254 245 I C 2.380 178.483 176.117 -0.023 0.000 1.160 245 I CA 2.080 63.420 61.300 0.067 0.000 1.445 245 I CB -0.039 38.073 38.000 0.186 0.000 1.086 245 I HN 0.501 nan 8.210 nan 0.000 0.433 246 E N -0.025 120.076 120.200 -0.165 0.000 2.085 246 E HA -0.244 4.096 4.350 -0.015 0.000 0.194 246 E C 1.866 178.286 176.600 -0.300 0.000 0.994 246 E CA 1.937 58.005 56.400 -0.553 0.000 0.801 246 E CB 0.048 29.225 29.700 -0.872 0.000 0.743 246 E HN 0.418 nan 8.360 nan 0.000 0.453 247 T N 0.774 115.220 114.554 -0.180 0.000 2.904 247 T HA -0.027 4.313 4.350 -0.015 0.000 0.267 247 T C 1.724 176.368 174.700 -0.093 0.000 1.059 247 T CA 0.725 62.753 62.100 -0.120 0.000 1.137 247 T CB 0.032 68.850 68.868 -0.084 0.000 0.879 247 T HN 0.154 nan 8.240 nan 0.000 0.467 248 L N -0.001 121.175 121.223 -0.079 0.000 2.375 248 L HA 0.294 4.625 4.340 -0.015 0.000 0.215 248 L C 0.617 177.441 176.870 -0.078 0.000 1.108 248 L CA 0.047 54.847 54.840 -0.067 0.000 0.830 248 L CB -0.236 41.793 42.059 -0.050 0.000 0.959 248 L HN 0.170 nan 8.230 nan 0.000 0.457 249 L N 2.386 123.565 121.223 -0.073 0.000 2.453 249 L HA 0.117 4.448 4.340 -0.015 0.000 0.272 249 L C -1.752 175.056 176.870 -0.104 0.000 1.182 249 L CA -1.616 53.178 54.840 -0.076 0.000 0.858 249 L CB 0.209 42.259 42.059 -0.015 0.000 1.120 249 L HN -0.127 nan 8.230 nan 0.000 0.474 250 P HA 0.104 nan 4.420 nan 0.000 0.271 250 P C -2.314 174.900 177.300 -0.143 0.000 1.218 250 P CA -1.448 61.549 63.100 -0.172 0.000 0.780 250 P CB 0.256 31.790 31.700 -0.276 0.000 0.901 251 P HA -0.188 nan 4.420 nan 0.000 0.217 251 P C 1.120 178.380 177.300 -0.067 0.000 1.148 251 P CA 1.575 64.635 63.100 -0.066 0.000 0.828 251 P CB -0.341 31.328 31.700 -0.051 0.000 0.783 252 N N -0.286 118.336 118.700 -0.130 0.000 2.573 252 N HA -0.050 4.681 4.740 -0.015 0.000 0.187 252 N C 1.120 176.567 175.510 -0.105 0.000 1.107 252 N CA 1.250 54.235 53.050 -0.109 0.000 0.918 252 N CB -1.083 37.322 38.487 -0.137 0.000 0.966 252 N HN 0.073 nan 8.380 nan 0.000 0.448 253 A N -0.720 122.006 122.820 -0.157 0.000 2.390 253 A HA 0.229 4.540 4.320 -0.015 0.000 0.232 253 A C 0.274 177.888 177.584 0.051 0.000 1.233 253 A CA -0.338 51.670 52.037 -0.049 0.000 0.907 253 A CB 0.098 19.011 19.000 -0.145 0.000 0.967 253 A HN 0.171 nan 8.150 nan 0.000 0.512 254 K N -0.979 119.455 120.400 0.057 0.000 2.164 254 K HA 0.507 4.818 4.320 -0.015 0.000 0.258 254 K C 0.765 177.430 176.600 0.109 0.000 0.951 254 K CA -0.010 56.350 56.287 0.122 0.000 0.844 254 K CB 1.419 33.996 32.500 0.129 0.000 1.099 254 K HN 0.446 nan 8.250 nan 0.000 0.435 255 G N 1.651 110.522 108.800 0.118 0.000 2.153 255 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.252 255 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.252 255 G C -0.085 174.861 174.900 0.076 0.000 0.994 255 G CA 0.115 45.268 45.100 0.089 0.000 0.698 255 G HN 0.595 nan 8.290 nan 0.000 0.521 256 Q N -0.767 119.086 119.800 0.088 0.000 2.417 256 Q HA 0.476 4.806 4.340 -0.015 0.000 0.241 256 Q C 0.542 176.583 176.000 0.070 0.000 1.008 256 Q CA 0.216 56.071 55.803 0.086 0.000 0.901 256 Q CB 0.507 29.312 28.738 0.111 0.000 1.259 256 Q HN 0.225 nan 8.270 nan 0.000 0.489 257 N N 1.216 119.951 118.700 0.058 0.000 2.622 257 N HA 0.161 4.891 4.740 -0.015 0.000 0.293 257 N C -1.726 173.805 175.510 0.035 0.000 1.788 257 N CA 0.011 53.088 53.050 0.044 0.000 0.860 257 N CB 0.537 39.045 38.487 0.034 0.000 1.388 257 N HN 0.371 nan 8.380 nan 0.000 0.496 258 I N 1.451 122.045 120.570 0.041 0.000 2.304 258 I HA 0.407 4.568 4.170 -0.015 0.000 0.291 258 I C -0.031 176.100 176.117 0.025 0.000 1.018 258 I CA -0.106 61.211 61.300 0.028 0.000 1.260 258 I CB 0.366 38.382 38.000 0.028 0.000 1.390 258 I HN 0.095 nan 8.210 nan 0.000 0.475 259 T N 3.363 117.923 114.554 0.010 0.000 2.956 259 T HA 0.235 4.576 4.350 -0.015 0.000 0.312 259 T C -0.323 174.373 174.700 -0.005 0.000 1.151 259 T CA -0.640 61.455 62.100 -0.008 0.000 1.024 259 T CB 2.085 70.936 68.868 -0.029 0.000 1.140 259 T HN 0.451 nan 8.240 nan 0.000 0.473 260 S N 1.886 117.577 115.700 -0.015 0.000 2.461 260 S HA 0.572 5.033 4.470 -0.015 0.000 0.322 260 S C -0.542 173.994 174.600 -0.107 0.000 1.063 260 S CA -0.397 57.835 58.200 0.052 0.000 1.120 260 S CB -0.042 63.219 63.200 0.103 0.000 0.968 260 S HN 0.663 nan 8.310 nan 0.000 0.467 261 T N 5.632 120.105 114.554 -0.134 0.000 2.792 261 T HA 0.380 4.721 4.350 -0.015 0.000 0.280 261 T C -0.660 173.762 174.700 -0.462 0.000 0.990 261 T CA -0.452 61.439 62.100 -0.348 0.000 0.960 261 T CB 1.059 69.771 68.868 -0.260 0.000 0.939 261 T HN 0.546 nan 8.240 nan 0.000 0.439 262 L N 3.910 124.761 121.223 -0.620 0.000 2.278 262 L HA 0.418 4.749 4.340 -0.015 0.000 0.287 262 L C 0.236 176.766 176.870 -0.566 0.000 1.072 262 L CA -0.028 54.433 54.840 -0.632 0.000 0.819 262 L CB 0.311 42.072 42.059 -0.497 0.000 1.176 262 L HN 0.649 nan 8.230 nan 0.000 0.435 263 E N 5.767 125.644 120.200 -0.538 0.000 2.133 263 E HA 0.325 4.666 4.350 -0.015 0.000 0.274 263 E C -1.182 175.188 176.600 -0.383 0.000 0.930 263 E CA -0.799 55.348 56.400 -0.422 0.000 0.770 263 E CB 0.907 30.432 29.700 -0.291 0.000 1.104 263 E HN 0.513 nan 8.360 nan 0.000 0.403 264 I N 4.900 125.221 120.570 -0.415 0.000 2.304 264 I HA 0.308 4.469 4.170 -0.015 0.000 0.291 264 I C 0.185 176.253 176.117 -0.081 0.000 1.018 264 I CA -0.305 60.867 61.300 -0.213 0.000 1.260 264 I CB 0.854 38.697 38.000 -0.261 0.000 1.390 264 I HN 0.567 nan 8.210 nan 0.000 0.475 265 R N 5.883 126.387 120.500 0.006 0.000 2.343 265 R HA 0.314 4.645 4.340 -0.015 0.000 0.320 265 R C -0.168 176.172 176.300 0.066 0.000 0.956 265 R CA -0.269 55.842 56.100 0.019 0.000 0.836 265 R CB 0.689 30.990 30.300 0.003 0.000 1.151 265 R HN 0.645 nan 8.270 nan 0.000 0.450 266 E N 1.499 121.743 120.200 0.073 0.000 2.297 266 E HA -0.262 4.079 4.350 -0.015 0.000 0.228 266 E C -0.949 175.732 176.600 0.134 0.000 1.213 266 E CA 0.477 56.938 56.400 0.101 0.000 0.712 266 E CB -1.390 28.357 29.700 0.079 0.000 1.202 266 E HN 0.503 nan 8.360 nan 0.000 0.376 267 C N 0.052 119.448 119.300 0.160 0.000 2.470 267 C HA 0.732 5.183 4.460 -0.015 0.000 0.341 267 C C 0.603 175.727 174.990 0.224 0.000 1.190 267 C CA -0.661 58.463 59.018 0.177 0.000 1.904 267 C CB 0.829 28.673 27.740 0.173 0.000 2.354 267 C HN 0.316 nan 8.230 nan 0.000 0.509 268 I N 1.539 122.240 120.570 0.218 0.000 2.465 268 I HA 0.529 4.690 4.170 -0.015 0.000 0.291 268 I C 0.837 177.091 176.117 0.229 0.000 1.014 268 I CA 0.165 61.628 61.300 0.272 0.000 1.093 268 I CB 1.499 39.655 38.000 0.261 0.000 1.267 268 I HN 0.976 nan 8.210 nan 0.000 0.431 269 G N 4.354 113.318 108.800 0.273 0.000 2.225 269 G HA2 -0.161 3.789 3.960 -0.015 0.000 0.264 269 G HA3 -0.161 3.789 3.960 -0.015 0.000 0.264 269 G C -0.400 174.605 174.900 0.175 0.000 1.060 269 G CA -0.291 44.934 45.100 0.210 0.000 0.833 269 G HN 0.413 nan 8.290 nan 0.000 0.498 270 V N -0.002 120.039 119.914 0.212 0.000 2.459 270 V HA 0.606 4.717 4.120 -0.015 0.000 0.295 270 V C 0.220 176.475 176.094 0.269 0.000 1.029 270 V CA -0.671 61.760 62.300 0.217 0.000 0.874 270 V CB 1.844 33.808 31.823 0.235 0.000 0.985 270 V HN 0.417 nan 8.190 nan 0.000 0.438 271 E N 2.951 123.304 120.200 0.256 0.000 2.222 271 E HA 0.594 4.934 4.350 -0.015 0.000 0.267 271 E C -1.517 175.297 176.600 0.356 0.000 0.884 271 E CA -0.706 55.875 56.400 0.302 0.000 0.764 271 E CB 2.786 32.703 29.700 0.362 0.000 1.169 271 E HN 0.408 nan 8.360 nan 0.000 0.413 272 V N 3.871 123.971 119.914 0.309 0.000 2.384 272 V HA 0.239 4.350 4.120 -0.015 0.000 0.287 272 V C -0.382 175.770 176.094 0.096 0.000 1.020 272 V CA -0.581 61.860 62.300 0.234 0.000 0.850 272 V CB 0.914 32.858 31.823 0.202 0.000 0.987 272 V HN 0.634 nan 8.190 nan 0.000 0.436 273 H N 5.031 124.128 119.070 0.045 0.000 2.495 273 H HA 0.497 5.068 4.556 0.025 0.000 0.348 273 H C 0.158 175.493 175.328 0.012 0.000 1.113 273 H CA -0.703 55.361 56.048 0.028 0.000 1.195 273 H CB 1.476 31.261 29.762 0.039 0.000 1.521 273 H HN 0.579 nan 8.280 nan 0.000 0.509 274 R N 0.138 120.681 120.500 0.072 0.000 3.525 274 R HA -0.157 4.174 4.340 -0.015 0.000 0.276 274 R C -0.154 176.166 176.300 0.032 0.000 1.116 274 R CA 0.391 56.529 56.100 0.062 0.000 0.745 274 R CB -1.620 28.741 30.300 0.102 0.000 1.185 274 R HN 0.606 nan 8.270 nan 0.000 0.454 275 A N 0.526 123.301 122.820 -0.075 0.000 2.386 275 A HA 0.602 4.913 4.320 -0.015 0.000 0.248 275 A C 0.554 178.091 177.584 -0.079 0.000 1.082 275 A CA 0.463 52.413 52.037 -0.144 0.000 0.789 275 A CB 1.337 19.963 19.000 -0.624 0.000 1.025 275 A HN 0.300 nan 8.150 nan 0.000 0.490 276 S N -0.807 114.918 115.700 0.043 0.000 2.819 276 S HA 0.899 5.359 4.470 -0.015 0.000 0.299 276 S C -0.217 174.214 174.600 -0.282 0.000 1.192 276 S CA 0.316 58.508 58.200 -0.014 0.000 0.847 276 S CB 1.423 64.678 63.200 0.092 0.000 1.224 276 S HN 2.509 nan 8.310 nan 0.000 0.537 277 G N -0.053 108.299 108.800 -0.746 0.000 2.359 277 G HA2 0.342 4.293 3.960 -0.015 0.000 0.293 277 G HA3 0.342 4.293 3.960 -0.015 0.000 0.293 277 G C -2.534 172.061 174.900 -0.509 0.000 1.300 277 G CA -0.732 43.645 45.100 -1.206 0.000 0.888 277 G HN 0.803 nan 8.290 nan 0.000 0.541 278 L N 0.565 121.626 121.223 -0.269 0.000 2.409 278 L HA 0.561 4.892 4.340 -0.015 0.000 0.272 278 L C 0.701 177.581 176.870 0.017 0.000 0.980 278 L CA -0.887 53.953 54.840 0.001 0.000 0.826 278 L CB 1.844 43.980 42.059 0.129 0.000 1.268 278 L HN 0.718 nan 8.230 nan 0.000 0.407 279 M N 1.099 120.726 119.600 0.044 0.000 2.360 279 M HA -0.196 4.275 4.480 -0.015 0.000 0.202 279 M C -0.116 176.178 176.300 -0.010 0.000 0.390 279 M CA 0.754 56.076 55.300 0.036 0.000 0.470 279 M CB -1.834 30.786 32.600 0.033 0.000 1.637 279 M HN 0.712 nan 8.290 nan 0.000 0.885 280 A N -0.136 122.664 122.820 -0.034 0.000 2.312 280 A HA 0.885 5.195 4.320 -0.015 0.000 0.326 280 A C 0.695 178.155 177.584 -0.207 0.000 1.172 280 A CA 0.312 52.255 52.037 -0.156 0.000 0.821 280 A CB 1.298 20.215 19.000 -0.139 0.000 1.166 280 A HN 0.741 nan 8.150 nan 0.000 0.493 281 G N -0.322 108.182 108.800 -0.493 0.000 2.619 281 G HA2 0.675 4.625 3.960 -0.015 0.000 0.296 281 G HA3 0.675 4.625 3.960 -0.015 0.000 0.296 281 G C -1.548 172.750 174.900 -1.004 0.000 1.334 281 G CA -0.488 44.334 45.100 -0.464 0.000 0.934 281 G HN 0.455 nan 8.290 nan 0.000 0.476 282 F N 0.258 120.105 119.950 -0.170 0.000 2.579 282 F HA 0.532 5.052 4.527 -0.012 0.000 0.325 282 F C -0.481 175.111 175.800 -0.346 0.000 1.162 282 F CA -0.785 57.048 58.000 -0.279 0.000 0.946 282 F CB 2.461 41.343 39.000 -0.197 0.000 1.211 282 F HN 0.394 nan 8.300 nan 0.000 0.447 283 L N 4.426 125.424 121.223 -0.376 0.000 2.356 283 L HA 0.694 5.025 4.340 -0.015 0.000 0.277 283 L C -1.815 174.745 176.870 -0.516 0.000 0.996 283 L CA -0.640 53.990 54.840 -0.349 0.000 0.822 283 L CB 0.919 42.814 42.059 -0.274 0.000 1.256 283 L HN 0.375 nan 8.230 nan 0.000 0.413 284 F N 4.703 124.446 119.950 -0.344 0.000 2.347 284 F HA 0.547 5.062 4.527 -0.021 0.000 0.366 284 F C 0.317 176.025 175.800 -0.153 0.000 1.107 284 F CA -0.430 57.437 58.000 -0.221 0.000 1.058 284 F CB 1.075 39.936 39.000 -0.231 0.000 1.236 284 F HN 0.426 nan 8.300 nan 0.000 0.456 285 R N 1.927 122.425 120.500 -0.003 0.000 2.310 285 R HA 0.529 4.860 4.340 -0.015 0.000 0.324 285 R C 0.759 177.052 176.300 -0.013 0.000 0.955 285 R CA 0.003 56.079 56.100 -0.039 0.000 0.830 285 R CB 1.029 31.282 30.300 -0.078 0.000 1.154 285 R HN 0.882 nan 8.270 nan 0.000 0.458 286 G N 2.941 111.717 108.800 -0.041 0.000 2.198 286 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.260 286 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.260 286 G C -0.093 174.778 174.900 -0.048 0.000 1.025 286 G CA 0.221 45.295 45.100 -0.043 0.000 0.769 286 G HN 0.621 nan 8.290 nan 0.000 0.507 287 C N -0.702 118.545 119.300 -0.089 0.000 2.351 287 C HA 0.875 5.325 4.460 -0.015 0.000 0.359 287 C C 0.370 175.116 174.990 -0.406 0.000 1.193 287 C CA -0.589 58.414 59.018 -0.026 0.000 2.270 287 C CB 1.104 28.968 27.740 0.206 0.000 2.369 287 C HN 0.606 nan 8.230 nan 0.000 0.553 288 H N -1.080 118.020 119.070 0.049 0.000 2.851 288 H HA 0.502 5.048 4.556 -0.016 0.000 0.372 288 H C -0.306 174.990 175.328 -0.053 0.000 1.158 288 H CA -0.696 55.256 56.048 -0.160 0.000 1.159 288 H CB 0.549 30.220 29.762 -0.151 0.000 1.757 288 H HN 0.571 nan 8.280 nan 0.000 0.546 289 F N -1.102 118.919 119.950 0.119 0.000 3.091 289 F HA -0.276 4.240 4.527 -0.018 0.000 0.288 289 F C -0.325 175.523 175.800 0.079 0.000 0.907 289 F CA -0.131 57.924 58.000 0.092 0.000 1.028 289 F CB -2.226 36.837 39.000 0.104 0.000 1.022 289 F HN 0.355 nan 8.300 nan 0.000 0.665 290 C N 0.556 119.902 119.300 0.076 0.000 2.454 290 C HA 0.800 5.251 4.460 -0.015 0.000 0.336 290 C C 0.399 175.349 174.990 -0.067 0.000 1.189 290 C CA -1.105 57.953 59.018 0.067 0.000 1.877 290 C CB 2.029 29.842 27.740 0.122 0.000 2.348 290 C HN 0.331 nan 8.230 nan 0.000 0.508 291 K N 1.396 121.784 120.400 -0.021 0.000 2.469 291 K HA 0.571 4.882 4.320 -0.015 0.000 0.254 291 K C -1.255 175.330 176.600 -0.024 0.000 0.939 291 K CA -0.694 55.582 56.287 -0.019 0.000 0.812 291 K CB 1.996 34.499 32.500 0.004 0.000 1.301 291 K HN 0.468 nan 8.250 nan 0.000 0.433 292 M N 3.103 122.704 119.600 0.002 0.000 2.047 292 M HA 0.254 4.724 4.480 -0.015 0.000 0.342 292 M C -1.723 174.521 176.300 -0.093 0.000 1.058 292 M CA -0.556 54.738 55.300 -0.010 0.000 0.991 292 M CB 1.000 33.607 32.600 0.012 0.000 1.474 292 M HN 0.336 nan 8.290 nan 0.000 0.419 293 V N 4.969 124.741 119.914 -0.236 0.000 2.459 293 V HA 0.411 4.522 4.120 -0.015 0.000 0.295 293 V C -0.231 175.752 176.094 -0.185 0.000 1.029 293 V CA -0.623 61.496 62.300 -0.300 0.000 0.874 293 V CB 1.714 33.098 31.823 -0.733 0.000 0.985 293 V HN 0.875 nan 8.190 nan 0.000 0.438 294 D N 2.174 122.544 120.400 -0.050 0.000 2.708 294 D HA -0.180 4.451 4.640 -0.015 0.000 0.236 294 D C 0.666 176.977 176.300 0.018 0.000 1.146 294 D CA 1.204 55.214 54.000 0.017 0.000 0.662 294 D CB -0.740 40.082 40.800 0.037 0.000 1.059 294 D HN 1.027 nan 8.370 nan 0.000 0.428 295 A N 0.793 123.625 122.820 0.020 0.000 2.580 295 A HA 0.013 4.324 4.320 -0.015 0.000 0.244 295 A C 1.022 178.626 177.584 0.033 0.000 1.045 295 A CA 0.325 52.358 52.037 -0.006 0.000 0.761 295 A CB 0.123 19.151 19.000 0.045 0.000 0.962 295 A HN 0.251 nan 8.150 nan 0.000 0.512 296 N N 2.147 120.858 118.700 0.019 0.000 3.250 296 N HA 0.031 4.762 4.740 -0.015 0.000 0.307 296 N C 0.196 175.743 175.510 0.062 0.000 1.355 296 N CA 0.086 53.166 53.050 0.051 0.000 1.192 296 N CB -0.839 37.690 38.487 0.071 0.000 1.478 296 N HN 0.680 nan 8.380 nan 0.000 0.543 297 N N 0.223 118.957 118.700 0.057 0.000 2.714 297 N HA -0.126 4.605 4.740 -0.015 0.000 0.253 297 N C -2.545 173.018 175.510 0.088 0.000 1.024 297 N CA 0.230 53.319 53.050 0.065 0.000 0.726 297 N CB -0.393 38.127 38.487 0.055 0.000 0.908 297 N HN 0.413 nan 8.380 nan 0.000 0.542 298 P HA 0.059 nan 4.420 nan 0.000 0.268 298 P C -0.296 177.092 177.300 0.147 0.000 1.205 298 P CA 0.073 63.238 63.100 0.108 0.000 0.771 298 P CB 1.085 32.916 31.700 0.219 0.000 0.858 299 S N 1.814 117.606 115.700 0.154 0.000 2.452 299 S HA 0.523 4.984 4.470 -0.015 0.000 0.284 299 S C 0.560 175.280 174.600 0.201 0.000 1.171 299 S CA -0.536 57.818 58.200 0.257 0.000 1.064 299 S CB -0.226 63.158 63.200 0.307 0.000 0.967 299 S HN 0.581 nan 8.310 nan 0.000 0.484 300 G N 3.007 111.947 108.800 0.233 0.000 2.599 300 G HA2 0.570 4.521 3.960 -0.015 0.000 0.264 300 G HA3 0.570 4.521 3.960 -0.015 0.000 0.264 300 G C 0.461 175.448 174.900 0.146 0.000 1.200 300 G CA -0.203 44.997 45.100 0.167 0.000 0.896 300 G HN 0.912 nan 8.290 nan 0.000 0.536 301 G N -0.714 108.142 108.800 0.093 0.000 3.099 301 G HA2 0.404 4.354 3.960 -0.015 0.000 0.151 301 G HA3 0.404 4.354 3.960 -0.015 0.000 0.151 301 G C 1.039 175.994 174.900 0.092 0.000 1.265 301 G CA 0.254 45.403 45.100 0.083 0.000 0.981 301 G HN 0.639 nan 8.290 nan 0.000 0.601 302 K N -0.098 120.344 120.400 0.070 0.000 2.062 302 K HA 0.036 4.346 4.320 -0.015 0.000 0.205 302 K C 0.412 177.042 176.600 0.050 0.000 1.051 302 K CA 1.019 57.349 56.287 0.072 0.000 0.941 302 K CB -0.205 32.330 32.500 0.059 0.000 0.719 302 K HN 0.321 nan 8.250 nan 0.000 0.440 303 D N 0.053 120.468 120.400 0.026 0.000 2.423 303 D HA 0.221 4.851 4.640 -0.015 0.000 0.255 303 D C 0.021 176.335 176.300 0.024 0.000 1.174 303 D CA 0.133 54.142 54.000 0.016 0.000 1.008 303 D CB 0.564 41.352 40.800 -0.020 0.000 1.101 303 D HN 0.314 nan 8.370 nan 0.000 0.516 304 G N -0.093 108.726 108.800 0.033 0.000 2.474 304 G HA2 0.088 4.039 3.960 -0.015 0.000 0.233 304 G HA3 0.088 4.039 3.960 -0.015 0.000 0.233 304 G C 1.278 176.199 174.900 0.034 0.000 1.278 304 G CA -0.279 44.848 45.100 0.046 0.000 0.861 304 G HN 0.451 nan 8.290 nan 0.000 0.567 305 I N 0.789 121.403 120.570 0.074 0.000 2.333 305 I HA 0.062 4.223 4.170 -0.015 0.000 0.246 305 I C 0.659 176.869 176.117 0.155 0.000 1.106 305 I CA 1.084 62.461 61.300 0.129 0.000 1.411 305 I CB -0.154 37.957 38.000 0.184 0.000 1.082 305 I HN 0.253 nan 8.210 nan 0.000 0.420 306 I N 0.436 121.042 120.570 0.061 0.000 2.468 306 I HA 0.267 4.428 4.170 -0.015 0.000 0.285 306 I C -0.934 175.078 176.117 -0.176 0.000 1.039 306 I CA -0.160 61.119 61.300 -0.035 0.000 1.074 306 I CB 1.953 39.895 38.000 -0.097 0.000 1.228 306 I HN -0.148 nan 8.210 nan 0.000 0.436 307 T N 5.713 120.108 114.554 -0.264 0.000 2.879 307 T HA 0.540 4.881 4.350 -0.015 0.000 0.290 307 T C -0.757 173.652 174.700 -0.483 0.000 0.993 307 T CA -0.409 61.505 62.100 -0.310 0.000 0.975 307 T CB 0.964 69.715 68.868 -0.196 0.000 0.981 307 T HN 0.098 nan 8.240 nan 0.000 0.439 308 F N 2.634 122.374 119.950 -0.349 0.000 2.332 308 F HA 0.405 4.920 4.527 -0.019 0.000 0.368 308 F C 0.695 176.367 175.800 -0.213 0.000 1.110 308 F CA -0.815 57.021 58.000 -0.272 0.000 1.087 308 F CB 1.082 39.820 39.000 -0.436 0.000 1.235 308 F HN 0.383 nan 8.300 nan 0.000 0.470 309 E N 3.218 123.391 120.200 -0.046 0.000 2.165 309 E HA 0.309 4.649 4.350 -0.015 0.000 0.266 309 E C -1.109 175.426 176.600 -0.109 0.000 0.889 309 E CA -0.454 55.869 56.400 -0.128 0.000 0.756 309 E CB 1.020 30.600 29.700 -0.200 0.000 1.131 309 E HN 0.639 nan 8.360 nan 0.000 0.411 310 N N 4.610 123.229 118.700 -0.135 0.000 2.610 310 N HA 0.201 4.931 4.740 -0.015 0.000 0.307 310 N C 0.660 176.040 175.510 -0.217 0.000 1.813 310 N CA -0.053 52.904 53.050 -0.156 0.000 0.901 310 N CB 0.637 39.035 38.487 -0.149 0.000 1.354 310 N HN 0.388 nan 8.380 nan 0.000 0.491 311 L N -1.236 119.863 121.223 -0.206 0.000 2.201 311 L HA 0.056 4.387 4.340 -0.015 0.000 0.212 311 L C 0.975 177.736 176.870 -0.181 0.000 1.105 311 L CA 0.890 55.597 54.840 -0.221 0.000 0.775 311 L CB 0.003 41.948 42.059 -0.190 0.000 0.913 311 L HN 0.190 nan 8.230 nan 0.000 0.440 312 S N -1.196 114.426 115.700 -0.130 0.000 2.578 312 S HA 0.662 5.123 4.470 -0.015 0.000 0.301 312 S C 0.125 174.694 174.600 -0.051 0.000 1.091 312 S CA 0.034 58.183 58.200 -0.084 0.000 1.032 312 S CB 1.401 64.568 63.200 -0.055 0.000 1.064 312 S HN 0.474 nan 8.310 nan 0.000 0.508 313 G N 3.395 112.184 108.800 -0.019 0.000 2.584 313 G HA2 -0.151 3.800 3.960 -0.015 0.000 0.229 313 G HA3 -0.151 3.800 3.960 -0.015 0.000 0.229 313 G C -1.226 173.705 174.900 0.052 0.000 1.320 313 G CA -0.173 44.949 45.100 0.036 0.000 0.891 313 G HN 0.739 nan 8.290 nan 0.000 0.573 314 D N 0.029 120.509 120.400 0.134 0.000 2.362 314 D HA 0.377 5.007 4.640 -0.015 0.000 0.242 314 D C 0.575 177.041 176.300 0.276 0.000 1.132 314 D CA 0.023 54.138 54.000 0.191 0.000 0.907 314 D CB 0.231 41.099 40.800 0.113 0.000 1.195 314 D HN 0.435 nan 8.370 nan 0.000 0.429 315 W N 0.870 122.225 121.300 0.092 0.000 2.314 315 W HA 0.217 4.867 4.660 -0.017 0.000 0.339 315 W C 1.427 178.022 176.519 0.127 0.000 1.293 315 W CA 0.071 57.459 57.345 0.072 0.000 1.288 315 W CB 0.090 29.560 29.460 0.017 0.000 1.186 315 W HN 0.254 nan 8.180 nan 0.000 0.566 316 G N 2.865 111.777 108.800 0.187 0.000 2.432 316 G HA2 0.344 4.295 3.960 -0.015 0.000 0.239 316 G HA3 0.344 4.295 3.960 -0.015 0.000 0.239 316 G C -0.899 174.016 174.900 0.025 0.000 1.291 316 G CA -0.346 44.733 45.100 -0.034 0.000 0.863 316 G HN 0.440 nan 8.290 nan 0.000 0.560 317 K N 0.418 120.752 120.400 -0.111 0.000 2.546 317 K HA 0.531 4.842 4.320 -0.015 0.000 0.264 317 K C 0.507 176.687 176.600 -0.700 0.000 0.937 317 K CA -0.058 56.048 56.287 -0.302 0.000 0.833 317 K CB 1.423 33.798 32.500 -0.208 0.000 1.378 317 K HN 1.316 nan 8.250 nan 0.000 0.432 318 G N 1.610 110.075 108.800 -0.558 0.000 2.148 318 G HA2 -0.222 3.728 3.960 -0.015 0.000 0.254 318 G HA3 -0.222 3.728 3.960 -0.015 0.000 0.254 318 G C -0.735 173.968 174.900 -0.330 0.000 0.981 318 G CA 0.036 44.906 45.100 -0.384 0.000 0.670 318 G HN 0.544 nan 8.290 nan 0.000 0.528 319 N N 0.242 118.579 118.700 -0.604 0.000 2.422 319 N HA 0.625 5.356 4.740 -0.015 0.000 0.266 319 N C -0.827 174.136 175.510 -0.911 0.000 1.007 319 N CA 0.104 52.632 53.050 -0.870 0.000 0.941 319 N CB 0.866 38.630 38.487 -1.204 0.000 1.115 319 N HN 0.294 nan 8.380 nan 0.000 0.492 320 Y N -0.395 119.513 120.300 -0.653 0.000 2.512 320 Y HA 0.391 4.934 4.550 -0.012 0.000 0.348 320 Y C 0.012 175.849 175.900 -0.105 0.000 0.990 320 Y CA -1.033 56.899 58.100 -0.280 0.000 1.033 320 Y CB 1.558 39.920 38.460 -0.163 0.000 1.259 320 Y HN 0.078 nan 8.280 nan 0.000 0.461 321 V N 5.057 125.093 119.914 0.204 0.000 2.364 321 V HA 0.344 4.454 4.120 -0.015 0.000 0.272 321 V C -0.451 175.696 176.094 0.089 0.000 1.036 321 V CA -0.498 61.848 62.300 0.078 0.000 0.880 321 V CB 0.675 32.411 31.823 -0.144 0.000 0.991 321 V HN 0.454 nan 8.190 nan 0.000 0.460 322 I N 4.666 125.267 120.570 0.052 0.000 2.410 322 I HA 0.693 4.854 4.170 -0.015 0.000 0.286 322 I C 0.702 176.864 176.117 0.074 0.000 1.009 322 I CA 0.195 61.523 61.300 0.046 0.000 1.111 322 I CB 0.726 38.699 38.000 -0.046 0.000 1.262 322 I HN 0.866 nan 8.210 nan 0.000 0.443 323 G N 4.470 113.358 108.800 0.146 0.000 2.750 323 G HA2 0.261 4.211 3.960 -0.015 0.000 0.228 323 G HA3 0.261 4.211 3.960 -0.015 0.000 0.228 323 G C 0.200 175.240 174.900 0.233 0.000 1.367 323 G CA 0.103 45.294 45.100 0.152 0.000 0.871 323 G HN 1.641 nan 8.290 nan 0.000 0.560 324 G N -1.044 107.848 108.800 0.153 0.000 2.698 324 G HA2 0.413 4.364 3.960 -0.015 0.000 0.233 324 G HA3 0.413 4.364 3.960 -0.015 0.000 0.233 324 G C -0.044 174.922 174.900 0.109 0.000 1.352 324 G CA 1.360 46.544 45.100 0.140 0.000 0.879 324 G HN 2.737 nan 8.290 nan 0.000 0.567 325 R N -2.057 118.486 120.500 0.072 0.000 2.716 325 R HA 0.816 5.146 4.340 -0.015 0.000 0.271 325 R C -0.437 175.883 176.300 0.033 0.000 1.028 325 R CA -0.280 55.750 56.100 -0.117 0.000 0.883 325 R CB 1.328 31.548 30.300 -0.135 0.000 1.250 325 R HN 1.632 nan 8.270 nan 0.000 0.465 326 T N -1.579 112.962 114.554 -0.022 0.000 2.901 326 T HA 0.704 5.044 4.350 -0.015 0.000 0.293 326 T C -0.697 174.014 174.700 0.020 0.000 1.084 326 T CA -0.838 61.313 62.100 0.086 0.000 1.008 326 T CB 2.025 71.024 68.868 0.218 0.000 1.170 326 T HN 0.500 nan 8.240 nan 0.000 0.509 327 S N 0.909 116.623 115.700 0.024 0.000 2.536 327 S HA 0.757 5.218 4.470 -0.015 0.000 0.287 327 S C -1.368 173.184 174.600 -0.080 0.000 1.101 327 S CA -0.567 57.545 58.200 -0.146 0.000 0.950 327 S CB 0.510 63.551 63.200 -0.264 0.000 1.056 327 S HN 0.897 nan 8.310 nan 0.000 0.481 328 Y N 0.075 120.420 120.300 0.075 0.000 2.921 328 Y HA -0.036 4.504 4.550 -0.016 0.000 0.465 328 Y C 0.806 176.752 175.900 0.078 0.000 1.213 328 Y CA 0.892 59.051 58.100 0.099 0.000 2.445 328 Y CB -1.557 37.029 38.460 0.211 0.000 1.250 328 Y HN 1.763 nan 8.280 nan 0.000 0.635 329 G N -0.994 107.993 108.800 0.312 0.000 2.721 329 G HA2 0.117 4.068 3.960 -0.015 0.000 0.686 329 G HA3 0.117 4.068 3.960 -0.015 0.000 0.686 329 G C 0.334 175.286 174.900 0.087 0.000 1.236 329 G CA -0.014 45.191 45.100 0.176 0.000 0.786 329 G HN 1.194 nan 8.290 nan 0.000 0.616 330 S N -0.493 115.265 115.700 0.097 0.000 2.436 330 S HA 0.219 4.679 4.470 -0.015 0.000 0.228 330 S C 1.758 176.301 174.600 -0.095 0.000 1.014 330 S CA 1.901 60.122 58.200 0.035 0.000 0.950 330 S CB -0.178 63.124 63.200 0.170 0.000 0.784 330 S HN 1.775 nan 8.310 nan 0.000 0.504 331 V N -2.213 117.670 119.914 -0.051 0.000 5.412 331 V HA 0.596 4.707 4.120 -0.015 0.000 0.289 331 V C 0.030 176.089 176.094 -0.058 0.000 1.523 331 V CA -0.916 61.336 62.300 -0.080 0.000 0.771 331 V CB 0.525 32.320 31.823 -0.047 0.000 1.379 331 V HN 0.009 nan 8.190 nan 0.000 0.431 332 S N 0.576 116.257 115.700 -0.032 0.000 2.601 332 S HA 0.388 4.849 4.470 -0.015 0.000 0.271 332 S C 1.165 175.797 174.600 0.053 0.000 1.305 332 S CA 0.132 58.329 58.200 -0.006 0.000 1.022 332 S CB 1.338 64.530 63.200 -0.014 0.000 0.940 332 S HN 0.743 nan 8.310 nan 0.000 0.525 333 S N 1.378 117.128 115.700 0.083 0.000 2.357 333 S HA 0.174 4.634 4.470 -0.015 0.000 0.221 333 S C 0.719 175.408 174.600 0.149 0.000 1.031 333 S CA 0.649 58.946 58.200 0.162 0.000 0.982 333 S CB -0.013 63.347 63.200 0.267 0.000 0.853 333 S HN 0.876 nan 8.310 nan 0.000 0.458 334 A N 1.587 124.479 122.820 0.121 0.000 2.374 334 A HA 0.687 4.997 4.320 -0.015 0.000 0.305 334 A C -0.698 176.949 177.584 0.104 0.000 1.053 334 A CA -0.797 51.248 52.037 0.013 0.000 0.726 334 A CB 1.182 20.090 19.000 -0.153 0.000 1.229 334 A HN 0.354 nan 8.150 nan 0.000 0.431 335 Q N 0.956 120.770 119.800 0.023 0.000 2.435 335 Q HA 0.791 5.121 4.340 -0.015 0.000 0.282 335 Q C -2.028 173.947 176.000 -0.041 0.000 1.020 335 Q CA -0.677 55.239 55.803 0.189 0.000 0.820 335 Q CB 1.671 30.610 28.738 0.334 0.000 1.436 335 Q HN 0.453 nan 8.270 nan 0.000 0.395 336 F N 0.895 121.003 119.950 0.264 0.000 2.540 336 F HA 0.604 5.121 4.527 -0.016 0.000 0.317 336 F C -1.124 174.753 175.800 0.128 0.000 1.104 336 F CA -0.833 57.282 58.000 0.193 0.000 0.913 336 F CB 1.992 41.111 39.000 0.199 0.000 1.170 336 F HN 0.401 nan 8.300 nan 0.000 0.450 337 L N 2.583 123.881 121.223 0.125 0.000 2.381 337 L HA 0.565 4.896 4.340 -0.015 0.000 0.274 337 L C 0.249 177.110 176.870 -0.016 0.000 0.988 337 L CA -0.778 54.052 54.840 -0.018 0.000 0.824 337 L CB 1.856 43.734 42.059 -0.301 0.000 1.263 337 L HN 0.618 nan 8.230 nan 0.000 0.410 338 R N 1.997 122.482 120.500 -0.025 0.000 3.333 338 R HA -0.200 4.131 4.340 -0.015 0.000 0.256 338 R C -0.803 175.513 176.300 0.027 0.000 1.010 338 R CA 0.382 56.312 56.100 -0.284 0.000 0.680 338 R CB -1.061 28.856 30.300 -0.637 0.000 1.102 338 R HN 0.827 nan 8.270 nan 0.000 0.440 339 N N 0.498 119.398 118.700 0.334 0.000 2.405 339 N HA 0.226 4.957 4.740 -0.015 0.000 0.299 339 N C -1.183 174.619 175.510 0.486 0.000 1.075 339 N CA -0.733 52.536 53.050 0.365 0.000 0.884 339 N CB 1.371 40.001 38.487 0.237 0.000 1.194 339 N HN 0.185 nan 8.380 nan 0.000 0.491 340 N N 0.583 119.481 118.700 0.331 0.000 2.519 340 N HA 0.214 4.945 4.740 -0.015 0.000 0.286 340 N C 0.357 175.857 175.510 -0.017 0.000 1.079 340 N CA -0.407 52.717 53.050 0.124 0.000 0.878 340 N CB 1.381 39.782 38.487 -0.143 0.000 1.375 340 N HN 0.687 nan 8.380 nan 0.000 0.514 341 G N 1.227 109.996 108.800 -0.052 0.000 2.776 341 G HA2 0.316 4.267 3.960 -0.015 0.000 0.209 341 G HA3 0.316 4.267 3.960 -0.015 0.000 0.209 341 G C 0.781 175.627 174.900 -0.091 0.000 1.145 341 G CA 0.430 45.461 45.100 -0.115 0.000 0.791 341 G HN 1.016 nan 8.290 nan 0.000 0.530 342 G N -0.800 107.922 108.800 -0.130 0.000 2.855 342 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.352 342 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.352 342 G C 0.396 175.243 174.900 -0.090 0.000 1.415 342 G CA -0.151 44.811 45.100 -0.230 0.000 0.871 342 G HN 0.130 nan 8.290 nan 0.000 0.543 343 F N 1.085 121.015 119.950 -0.034 0.000 2.269 343 F HA -0.007 4.511 4.527 -0.015 0.000 0.301 343 F C 2.752 178.542 175.800 -0.017 0.000 1.082 343 F CA 1.841 59.825 58.000 -0.027 0.000 1.360 343 F CB -0.408 38.576 39.000 -0.027 0.000 1.041 343 F HN 0.692 nan 8.300 nan 0.000 0.512 344 E N 0.691 120.972 120.200 0.135 0.000 2.472 344 E HA -0.218 4.123 4.350 -0.015 0.000 0.200 344 E C 0.099 176.737 176.600 0.063 0.000 1.046 344 E CA 0.399 56.852 56.400 0.088 0.000 0.871 344 E CB -0.446 29.297 29.700 0.072 0.000 0.806 344 E HN 0.209 nan 8.360 nan 0.000 0.533 345 R N 1.271 121.796 120.500 0.042 0.000 3.333 345 R HA -0.165 4.165 4.340 -0.015 0.000 0.256 345 R C -0.721 175.556 176.300 -0.039 0.000 1.010 345 R CA 1.021 57.118 56.100 -0.005 0.000 0.680 345 R CB -2.876 27.431 30.300 0.012 0.000 1.102 345 R HN 0.291 nan 8.270 nan 0.000 0.440 346 D N 0.535 120.900 120.400 -0.057 0.000 2.563 346 D HA 0.481 5.112 4.640 -0.015 0.000 0.222 346 D C 0.594 176.624 176.300 -0.452 0.000 1.145 346 D CA 1.084 55.056 54.000 -0.045 0.000 1.001 346 D CB 0.176 41.030 40.800 0.089 0.000 1.049 346 D HN 0.579 nan 8.370 nan 0.000 0.515 347 G N -0.226 108.024 108.800 -0.916 0.000 2.336 347 G HA2 0.546 4.497 3.960 -0.015 0.000 0.300 347 G HA3 0.546 4.497 3.960 -0.015 0.000 0.300 347 G C -0.117 174.140 174.900 -1.072 0.000 1.375 347 G CA -0.010 44.223 45.100 -1.445 0.000 0.885 347 G HN 0.746 nan 8.290 nan 0.000 0.599 348 G N -2.247 105.984 108.800 -0.948 0.000 2.295 348 G HA2 0.441 4.392 3.960 -0.015 0.000 0.195 348 G HA3 0.441 4.392 3.960 -0.015 0.000 0.195 348 G C -1.279 173.466 174.900 -0.258 0.000 1.269 348 G CA 0.525 45.096 45.100 -0.882 0.000 1.170 348 G HN 1.861 nan 8.290 nan 0.000 0.511 349 V N 0.876 120.668 119.914 -0.203 0.000 2.525 349 V HA 0.712 4.822 4.120 -0.015 0.000 0.299 349 V C -0.163 176.032 176.094 0.168 0.000 1.034 349 V CA -0.388 61.995 62.300 0.139 0.000 0.863 349 V CB 1.281 33.322 31.823 0.364 0.000 0.999 349 V HN 0.712 nan 8.190 nan 0.000 0.423 350 I N 3.298 123.981 120.570 0.190 0.000 2.534 350 I HA 0.660 4.821 4.170 -0.015 0.000 0.288 350 I C 0.882 177.114 176.117 0.191 0.000 1.077 350 I CA -0.473 60.927 61.300 0.166 0.000 1.051 350 I CB 2.033 40.094 38.000 0.101 0.000 1.234 350 I HN 0.810 nan 8.210 nan 0.000 0.425 351 G N 4.288 113.209 108.800 0.201 0.000 2.147 351 G HA2 -0.297 3.653 3.960 -0.015 0.000 0.244 351 G HA3 -0.297 3.653 3.960 -0.015 0.000 0.244 351 G C -0.378 174.668 174.900 0.242 0.000 1.005 351 G CA -0.129 45.078 45.100 0.178 0.000 0.713 351 G HN 0.500 nan 8.290 nan 0.000 0.515 352 F N 1.446 121.475 119.950 0.132 0.000 2.425 352 F HA 0.754 5.270 4.527 -0.018 0.000 0.331 352 F C 0.226 176.099 175.800 0.121 0.000 1.085 352 F CA -0.461 57.614 58.000 0.125 0.000 1.028 352 F CB 2.027 41.123 39.000 0.160 0.000 1.177 352 F HN -0.001 nan 8.300 nan 0.000 0.487 353 T N 3.606 117.718 114.554 -0.737 0.000 2.812 353 T HA 0.391 4.731 4.350 -0.015 0.000 0.282 353 T C -1.004 173.085 174.700 -1.019 0.000 0.990 353 T CA -0.649 61.071 62.100 -0.634 0.000 0.960 353 T CB 1.215 69.910 68.868 -0.288 0.000 0.948 353 T HN 0.607 nan 8.240 nan 0.000 0.438 354 S N 2.990 118.323 115.700 -0.612 0.000 2.449 354 S HA 0.621 5.082 4.470 -0.015 0.000 0.310 354 S C -1.372 173.168 174.600 -0.100 0.000 1.096 354 S CA -0.658 57.345 58.200 -0.328 0.000 1.095 354 S CB 0.510 63.632 63.200 -0.130 0.000 1.007 354 S HN 0.640 nan 8.310 nan 0.000 0.474 355 Y N 4.544 124.730 120.300 -0.190 0.000 2.364 355 Y HA 0.590 5.131 4.550 -0.016 0.000 0.340 355 Y C 0.357 176.155 175.900 -0.170 0.000 0.975 355 Y CA -0.650 57.353 58.100 -0.162 0.000 1.089 355 Y CB 1.049 39.380 38.460 -0.216 0.000 1.192 355 Y HN 0.937 nan 8.280 nan 0.000 0.454 356 R N 3.089 123.109 120.500 -0.801 0.000 3.333 356 R HA -0.184 4.146 4.340 -0.015 0.000 0.256 356 R C -1.103 175.035 176.300 -0.271 0.000 1.010 356 R CA 0.698 56.352 56.100 -0.744 0.000 0.680 356 R CB -1.785 27.647 30.300 -1.448 0.000 1.102 356 R HN 0.878 nan 8.270 nan 0.000 0.440 357 A N -0.123 122.613 122.820 -0.142 0.000 2.511 357 A HA 0.418 4.729 4.320 -0.015 0.000 0.242 357 A C 1.711 179.238 177.584 -0.096 0.000 1.069 357 A CA 0.344 52.337 52.037 -0.073 0.000 0.763 357 A CB 0.237 19.213 19.000 -0.040 0.000 1.001 357 A HN 0.645 nan 8.150 nan 0.000 0.498 358 G N 0.976 109.640 108.800 -0.226 0.000 2.471 358 G HA2 0.013 3.964 3.960 -0.015 0.000 0.219 358 G HA3 0.013 3.964 3.960 -0.015 0.000 0.219 358 G C 0.918 175.729 174.900 -0.149 0.000 1.125 358 G CA 1.254 46.038 45.100 -0.526 0.000 0.775 358 G HN 0.825 nan 8.290 nan 0.000 0.548 359 E N -0.912 119.232 120.200 -0.092 0.000 3.376 359 E HA 0.318 4.658 4.350 -0.015 0.000 0.294 359 E C -0.111 176.493 176.600 0.007 0.000 0.882 359 E CA -0.330 56.026 56.400 -0.073 0.000 1.130 359 E CB 0.628 30.124 29.700 -0.340 0.000 2.830 359 E HN 0.137 nan 8.360 nan 0.000 0.562 360 S N -0.666 114.993 115.700 -0.069 0.000 2.607 360 S HA 0.407 4.868 4.470 -0.015 0.000 0.303 360 S C 0.637 175.199 174.600 -0.063 0.000 1.086 360 S CA -0.341 57.826 58.200 -0.056 0.000 0.995 360 S CB 1.663 64.808 63.200 -0.092 0.000 1.084 360 S HN 0.518 nan 8.310 nan 0.000 0.507 361 G N 0.620 109.353 108.800 -0.112 0.000 2.414 361 G HA2 0.085 4.036 3.960 -0.015 0.000 0.215 361 G HA3 0.085 4.036 3.960 -0.015 0.000 0.215 361 G C -0.011 174.869 174.900 -0.032 0.000 1.188 361 G CA 0.719 45.753 45.100 -0.109 0.000 0.783 361 G HN 0.538 nan 8.290 nan 0.000 0.537 362 V N 0.073 119.893 119.914 -0.156 0.000 2.525 362 V HA 0.523 4.634 4.120 -0.015 0.000 0.299 362 V C -0.656 175.427 176.094 -0.019 0.000 1.034 362 V CA -0.927 61.372 62.300 -0.002 0.000 0.863 362 V CB 1.949 33.807 31.823 0.059 0.000 0.999 362 V HN 0.298 nan 8.190 nan 0.000 0.423 363 K N 2.951 123.399 120.400 0.080 0.000 2.471 363 K HA 0.634 4.945 4.320 -0.015 0.000 0.252 363 K C -0.358 176.355 176.600 0.187 0.000 0.938 363 K CA -0.383 55.919 56.287 0.026 0.000 0.796 363 K CB 1.902 34.368 32.500 -0.058 0.000 1.161 363 K HN 0.809 nan 8.250 nan 0.000 0.425 364 T N 0.769 115.371 114.554 0.081 0.000 2.744 364 T HA 0.312 4.653 4.350 -0.015 0.000 0.291 364 T C -0.120 174.703 174.700 0.205 0.000 0.957 364 T CA -0.690 61.538 62.100 0.214 0.000 1.002 364 T CB 0.132 69.050 68.868 0.084 0.000 0.919 364 T HN 0.390 nan 8.240 nan 0.000 0.468 365 W N 2.463 123.807 121.300 0.073 0.000 2.137 365 W HA 0.393 5.044 4.660 -0.016 0.000 0.344 365 W C 0.608 177.146 176.519 0.032 0.000 1.286 365 W CA -0.088 57.276 57.345 0.031 0.000 1.240 365 W CB 0.306 29.780 29.460 0.023 0.000 1.141 365 W HN 0.652 nan 8.180 nan 0.000 0.579 366 Q N 1.176 121.076 119.800 0.166 0.000 2.301 366 Q HA 0.675 5.006 4.340 -0.015 0.000 0.267 366 Q C 0.483 176.573 176.000 0.150 0.000 1.035 366 Q CA -0.024 55.850 55.803 0.119 0.000 0.856 366 Q CB 1.854 30.614 28.738 0.038 0.000 1.337 366 Q HN 0.747 nan 8.270 nan 0.000 0.450 367 G N 0.336 109.209 108.800 0.122 0.000 2.693 367 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.226 367 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.226 367 G C -0.725 174.244 174.900 0.115 0.000 1.354 367 G CA -0.495 44.667 45.100 0.104 0.000 0.873 367 G HN 0.604 nan 8.290 nan 0.000 0.562 368 T N 0.305 114.913 114.554 0.089 0.000 2.817 368 T HA 0.534 4.875 4.350 -0.015 0.000 0.293 368 T C 0.136 174.878 174.700 0.070 0.000 0.964 368 T CA -0.031 62.109 62.100 0.066 0.000 1.085 368 T CB 1.527 70.424 68.868 0.048 0.000 0.921 368 T HN 1.021 nan 8.240 nan 0.000 0.502 369 V N 3.487 123.421 119.914 0.033 0.000 2.483 369 V HA 0.674 4.785 4.120 -0.015 0.000 0.297 369 V C 1.000 177.072 176.094 -0.036 0.000 1.027 369 V CA 0.191 62.493 62.300 0.003 0.000 0.855 369 V CB 0.767 32.556 31.823 -0.057 0.000 0.995 369 V HN 1.201 nan 8.190 nan 0.000 0.424 370 G N 5.251 114.037 108.800 -0.024 0.000 2.574 370 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.301 370 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.301 370 G C 0.926 175.816 174.900 -0.017 0.000 1.166 370 G CA 0.961 46.044 45.100 -0.028 0.000 0.971 370 G HN 1.596 nan 8.290 nan 0.000 0.542 371 S N -1.045 114.640 115.700 -0.025 0.000 2.559 371 S HA 0.603 5.063 4.470 -0.015 0.000 0.226 371 S C 0.535 175.125 174.600 -0.016 0.000 1.000 371 S CA 1.270 59.461 58.200 -0.015 0.000 0.948 371 S CB 0.907 64.097 63.200 -0.017 0.000 0.870 371 S HN 1.398 nan 8.310 nan 0.000 0.497 372 T N 0.732 115.268 114.554 -0.030 0.000 2.778 372 T HA 0.484 4.824 4.350 -0.015 0.000 0.293 372 T C -0.956 173.725 174.700 -0.032 0.000 1.144 372 T CA -0.251 61.826 62.100 -0.037 0.000 1.010 372 T CB 1.664 70.483 68.868 -0.081 0.000 1.325 372 T HN 0.102 nan 8.240 nan 0.000 0.515 373 T N 0.886 115.421 114.554 -0.031 0.000 2.919 373 T HA 0.340 4.681 4.350 -0.015 0.000 0.302 373 T C 1.221 175.880 174.700 -0.068 0.000 1.031 373 T CA 0.387 62.492 62.100 0.009 0.000 1.127 373 T CB 0.312 69.247 68.868 0.112 0.000 0.952 373 T HN 0.656 nan 8.240 nan 0.000 0.540 374 S N 4.025 119.739 115.700 0.024 0.000 2.554 374 S HA 0.298 4.759 4.470 -0.015 0.000 0.226 374 S C 0.685 175.366 174.600 0.134 0.000 0.980 374 S CA -0.666 57.549 58.200 0.025 0.000 0.939 374 S CB 0.104 63.368 63.200 0.107 0.000 0.832 374 S HN 0.691 nan 8.310 nan 0.000 0.486 375 R N 1.662 122.272 120.500 0.183 0.000 2.738 375 R HA 0.440 4.771 4.340 -0.015 0.000 0.275 375 R C -0.244 176.275 176.300 0.366 0.000 1.121 375 R CA -0.170 56.080 56.100 0.251 0.000 1.207 375 R CB 0.185 30.630 30.300 0.240 0.000 1.141 375 R HN 0.355 nan 8.270 nan 0.000 0.571 376 N N -0.170 118.682 118.700 0.253 0.000 2.331 376 N HA 0.302 5.033 4.740 -0.015 0.000 0.280 376 N C -1.648 173.917 175.510 0.092 0.000 1.155 376 N CA -0.517 52.746 53.050 0.356 0.000 0.822 376 N CB 2.053 40.741 38.487 0.335 0.000 1.619 376 N HN 0.351 nan 8.380 nan 0.000 0.476 377 Y N -0.010 120.438 120.300 0.247 0.000 2.553 377 Y HA 0.333 4.873 4.550 -0.016 0.000 0.347 377 Y C 0.431 176.355 175.900 0.041 0.000 1.019 377 Y CA -0.715 57.386 58.100 0.000 0.000 1.032 377 Y CB 1.279 39.670 38.460 -0.116 0.000 1.284 377 Y HN 0.494 nan 8.280 nan 0.000 0.466 378 N N 0.944 119.713 118.700 0.115 0.000 2.735 378 N HA -0.188 4.542 4.740 -0.015 0.000 0.248 378 N C -1.409 174.155 175.510 0.089 0.000 1.083 378 N CA 0.767 53.889 53.050 0.121 0.000 0.703 378 N CB -1.117 37.413 38.487 0.072 0.000 1.005 378 N HN 0.529 nan 8.380 nan 0.000 0.550 379 L N 0.361 121.718 121.223 0.222 0.000 2.334 379 L HA 0.354 4.684 4.340 -0.015 0.000 0.270 379 L C 0.889 177.513 176.870 -0.410 0.000 1.018 379 L CA -0.732 53.937 54.840 -0.285 0.000 0.811 379 L CB 1.305 42.971 42.059 -0.655 0.000 1.271 379 L HN -0.038 nan 8.230 nan 0.000 0.443 380 Q N 1.385 120.821 119.800 -0.606 0.000 2.243 380 Q HA 0.464 4.795 4.340 -0.015 0.000 0.252 380 Q C -1.634 173.826 176.000 -0.900 0.000 0.909 380 Q CA -0.213 55.310 55.803 -0.467 0.000 0.922 380 Q CB 1.621 30.238 28.738 -0.203 0.000 1.215 380 Q HN 0.303 nan 8.270 nan 0.000 0.427 381 F N 2.107 122.044 119.950 -0.021 0.000 2.646 381 F HA 0.468 4.986 4.527 -0.015 0.000 0.364 381 F C -0.126 175.681 175.800 0.011 0.000 1.137 381 F CA -0.569 57.442 58.000 0.019 0.000 1.085 381 F CB 1.109 40.110 39.000 0.002 0.000 1.331 381 F HN 0.252 nan 8.300 nan 0.000 0.472 382 R N 0.990 121.584 120.500 0.157 0.000 2.740 382 R HA 0.378 4.709 4.340 -0.015 0.000 0.273 382 R C -1.183 175.195 176.300 0.130 0.000 0.998 382 R CA -1.161 54.999 56.100 0.099 0.000 0.900 382 R CB 1.988 32.323 30.300 0.059 0.000 1.223 382 R HN 0.427 nan 8.270 nan 0.000 0.466 383 D N 0.433 120.888 120.400 0.093 0.000 2.708 383 D HA -0.144 4.487 4.640 -0.015 0.000 0.236 383 D C -0.960 175.434 176.300 0.157 0.000 1.146 383 D CA 1.259 55.319 54.000 0.098 0.000 0.662 383 D CB -0.812 40.036 40.800 0.081 0.000 1.059 383 D HN 0.387 nan 8.370 nan 0.000 0.428 384 S N -1.308 114.522 115.700 0.217 0.000 2.632 384 S HA 0.819 5.280 4.470 -0.015 0.000 0.289 384 S C -0.209 174.593 174.600 0.338 0.000 1.115 384 S CA -0.760 57.636 58.200 0.326 0.000 0.889 384 S CB 3.175 66.700 63.200 0.540 0.000 1.116 384 S HN 0.002 nan 8.310 nan 0.000 0.486 385 V N 1.713 121.782 119.914 0.259 0.000 2.686 385 V HA 0.589 4.700 4.120 -0.015 0.000 0.306 385 V C -1.109 175.023 176.094 0.063 0.000 1.065 385 V CA -0.620 61.782 62.300 0.170 0.000 0.894 385 V CB 1.886 33.746 31.823 0.061 0.000 1.004 385 V HN 0.663 nan 8.190 nan 0.000 0.424 386 V N 5.994 125.941 119.914 0.055 0.000 2.444 386 V HA 0.600 4.711 4.120 -0.015 0.000 0.294 386 V C -0.401 175.662 176.094 -0.052 0.000 1.022 386 V CA -0.468 61.782 62.300 -0.083 0.000 0.850 386 V CB 1.668 33.337 31.823 -0.258 0.000 0.992 386 V HN 0.810 nan 8.190 nan 0.000 0.426 387 I N 1.335 121.878 120.570 -0.046 0.000 2.509 387 I HA 0.646 4.807 4.170 -0.015 0.000 0.293 387 I C -0.400 175.716 176.117 -0.003 0.000 1.020 387 I CA -1.045 60.191 61.300 -0.106 0.000 1.088 387 I CB 1.523 39.509 38.000 -0.023 0.000 1.267 387 I HN 0.621 nan 8.210 nan 0.000 0.430 388 Y N 2.368 122.733 120.300 0.107 0.000 3.305 388 Y HA -0.142 4.399 4.550 -0.016 0.000 0.212 388 Y C -2.160 173.860 175.900 0.200 0.000 1.248 388 Y CA -0.111 58.091 58.100 0.170 0.000 1.359 388 Y CB -2.196 36.183 38.460 -0.135 0.000 1.407 388 Y HN 0.552 nan 8.280 nan 0.000 0.572 389 P HA 0.143 nan 4.420 nan 0.000 0.275 389 P C 1.020 178.388 177.300 0.113 0.000 1.228 389 P CA -0.033 63.138 63.100 0.118 0.000 0.786 389 P CB 1.915 33.629 31.700 0.023 0.000 0.927 390 V N 1.190 121.149 119.914 0.075 0.000 2.453 390 V HA -0.144 3.967 4.120 -0.015 0.000 0.247 390 V C 1.416 177.304 176.094 -0.343 0.000 1.048 390 V CA 1.739 63.935 62.300 -0.174 0.000 1.049 390 V CB -1.009 30.859 31.823 0.075 0.000 0.672 390 V HN 0.566 nan 8.190 nan 0.000 0.457 391 W N -0.599 120.564 121.300 -0.229 0.000 4.170 391 W HA 0.327 4.978 4.660 -0.016 0.000 0.499 391 W C 0.299 176.712 176.519 -0.178 0.000 3.125 391 W CA 0.038 57.246 57.345 -0.229 0.000 1.311 391 W CB -0.523 28.808 29.460 -0.214 0.000 2.212 391 W HN -0.032 nan 8.180 nan 0.000 0.427 392 D N -1.012 119.462 120.400 0.123 0.000 2.299 392 D HA 0.349 4.979 4.640 -0.015 0.000 0.243 392 D C 1.016 177.310 176.300 -0.010 0.000 0.982 392 D CA -0.217 53.807 54.000 0.039 0.000 0.924 392 D CB 1.365 42.188 40.800 0.038 0.000 1.238 392 D HN 0.222 nan 8.370 nan 0.000 0.484 393 G N 0.069 108.876 108.800 0.012 0.000 2.496 393 G HA2 -0.054 3.896 3.960 -0.015 0.000 0.214 393 G HA3 -0.054 3.896 3.960 -0.015 0.000 0.214 393 G C -0.020 174.706 174.900 -0.289 0.000 1.234 393 G CA 0.535 45.596 45.100 -0.064 0.000 0.807 393 G HN 0.353 nan 8.290 nan 0.000 0.543 394 F N 0.369 120.339 119.950 0.034 0.000 2.467 394 F HA 0.460 4.977 4.527 -0.017 0.000 0.336 394 F C -0.836 174.832 175.800 -0.220 0.000 1.123 394 F CA -1.225 56.730 58.000 -0.075 0.000 0.964 394 F CB 2.264 41.251 39.000 -0.022 0.000 1.136 394 F HN -0.010 nan 8.300 nan 0.000 0.447 395 D N 4.664 125.004 120.400 -0.101 0.000 2.438 395 D HA 0.312 4.943 4.640 -0.015 0.000 0.257 395 D C -0.324 175.854 176.300 -0.202 0.000 1.148 395 D CA -0.108 53.800 54.000 -0.153 0.000 0.902 395 D CB 0.545 41.261 40.800 -0.139 0.000 1.062 395 D HN 0.540 nan 8.370 nan 0.000 0.518 396 L N 2.385 123.445 121.223 -0.272 0.000 2.872 396 L HA 0.436 4.767 4.340 -0.015 0.000 0.245 396 L C 1.321 178.120 176.870 -0.118 0.000 1.211 396 L CA -0.658 54.008 54.840 -0.290 0.000 1.013 396 L CB 0.673 42.478 42.059 -0.422 0.000 1.326 396 L HN 0.294 nan 8.230 nan 0.000 0.525 397 G N -0.469 108.282 108.800 -0.081 0.000 2.572 397 G HA2 0.418 4.368 3.960 -0.015 0.000 0.261 397 G HA3 0.418 4.368 3.960 -0.015 0.000 0.261 397 G C 0.598 175.518 174.900 0.033 0.000 1.197 397 G CA 0.434 45.532 45.100 -0.003 0.000 0.870 397 G HN 0.238 nan 8.290 nan 0.000 0.548 398 A N 0.033 122.888 122.820 0.058 0.000 2.138 398 A HA 0.345 4.656 4.320 -0.015 0.000 0.203 398 A C 0.605 178.234 177.584 0.074 0.000 1.286 398 A CA 0.238 52.309 52.037 0.058 0.000 0.929 398 A CB 0.521 19.516 19.000 -0.009 0.000 0.975 398 A HN 0.514 nan 8.150 nan 0.000 0.480 399 D N 0.514 120.966 120.400 0.087 0.000 2.228 399 D HA 0.417 5.047 4.640 -0.015 0.000 0.247 399 D C -0.608 175.751 176.300 0.099 0.000 0.995 399 D CA 0.176 54.191 54.000 0.026 0.000 0.903 399 D CB 1.452 42.141 40.800 -0.184 0.000 1.205 399 D HN 0.000 nan 8.370 nan 0.000 0.459 400 T N 1.271 115.855 114.554 0.050 0.000 2.851 400 T HA 0.022 4.363 4.350 -0.015 0.000 0.298 400 T C 0.994 175.793 174.700 0.166 0.000 0.977 400 T CA -0.313 61.837 62.100 0.084 0.000 1.126 400 T CB 1.464 70.357 68.868 0.041 0.000 0.916 400 T HN 0.286 nan 8.240 nan 0.000 0.529 401 D N 2.580 123.108 120.400 0.213 0.000 2.107 401 D HA 0.021 4.652 4.640 -0.015 0.000 0.204 401 D C 0.615 177.015 176.300 0.165 0.000 0.978 401 D CA 0.977 55.137 54.000 0.268 0.000 0.852 401 D CB 0.153 41.080 40.800 0.211 0.000 1.008 401 D HN 0.491 nan 8.370 nan 0.000 0.458 402 M N 0.962 120.619 119.600 0.096 0.000 2.162 402 M HA 0.091 4.562 4.480 -0.015 0.000 0.356 402 M C 0.254 176.582 176.300 0.047 0.000 1.303 402 M CA -0.008 55.329 55.300 0.061 0.000 1.116 402 M CB 0.807 33.427 32.600 0.033 0.000 1.632 402 M HN 0.141 nan 8.290 nan 0.000 0.469 403 N N 2.980 121.706 118.700 0.044 0.000 2.642 403 N HA -0.100 4.631 4.740 -0.015 0.000 0.269 403 N C -2.421 173.108 175.510 0.032 0.000 1.073 403 N CA -0.442 52.628 53.050 0.033 0.000 0.748 403 N CB -0.262 38.240 38.487 0.025 0.000 0.894 403 N HN 0.414 nan 8.380 nan 0.000 0.548 404 P HA 0.151 nan 4.420 nan 0.000 0.274 404 P C -0.308 177.003 177.300 0.019 0.000 1.231 404 P CA 0.103 63.216 63.100 0.023 0.000 0.790 404 P CB 0.618 32.320 31.700 0.004 0.000 0.951 405 E N 0.368 120.581 120.200 0.020 0.000 2.436 405 E HA 0.027 4.368 4.350 -0.015 0.000 0.262 405 E C 0.840 177.452 176.600 0.021 0.000 1.063 405 E CA 0.143 56.558 56.400 0.024 0.000 0.944 405 E CB 0.006 29.726 29.700 0.033 0.000 0.950 405 E HN 0.351 nan 8.360 nan 0.000 0.444 406 L N 1.608 122.845 121.223 0.023 0.000 2.591 406 L HA 0.099 4.430 4.340 -0.015 0.000 0.228 406 L C 0.140 177.029 176.870 0.030 0.000 1.133 406 L CA 0.071 54.924 54.840 0.023 0.000 0.880 406 L CB -0.553 41.519 42.059 0.021 0.000 1.033 406 L HN 0.590 nan 8.230 nan 0.000 0.450 407 D N -1.158 119.265 120.400 0.037 0.000 2.652 407 D HA 0.288 4.919 4.640 -0.015 0.000 0.285 407 D C -0.243 176.095 176.300 0.064 0.000 1.173 407 D CA -0.885 53.145 54.000 0.050 0.000 0.981 407 D CB 1.106 41.933 40.800 0.045 0.000 1.440 407 D HN -0.182 nan 8.370 nan 0.000 0.485 408 R N 0.160 120.710 120.500 0.083 0.000 2.644 408 R HA 0.336 4.667 4.340 -0.015 0.000 0.271 408 R C -2.464 173.894 176.300 0.097 0.000 1.687 408 R CA -1.427 54.736 56.100 0.104 0.000 1.655 408 R CB 1.527 31.918 30.300 0.152 0.000 1.285 408 R HN 0.320 nan 8.270 nan 0.000 0.643 409 P HA -0.050 nan 4.420 nan 0.000 0.264 409 P C 0.873 178.212 177.300 0.065 0.000 1.193 409 P CA 1.088 64.222 63.100 0.057 0.000 0.763 409 P CB 0.845 32.567 31.700 0.037 0.000 0.810 410 G N 1.304 110.144 108.800 0.068 0.000 2.179 410 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.260 410 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.260 410 G C 0.003 175.003 174.900 0.166 0.000 0.977 410 G CA 0.311 45.464 45.100 0.088 0.000 0.641 410 G HN 0.643 nan 8.290 nan 0.000 0.533 411 D N -1.711 118.774 120.400 0.141 0.000 2.781 411 D HA 0.517 5.148 4.640 -0.015 0.000 0.295 411 D C -0.326 176.023 176.300 0.082 0.000 1.143 411 D CA -0.717 53.368 54.000 0.142 0.000 1.076 411 D CB 0.738 41.707 40.800 0.281 0.000 1.444 411 D HN -0.069 nan 8.370 nan 0.000 0.567 412 Y N 0.996 121.423 120.300 0.211 0.000 2.610 412 Y HA 0.178 4.719 4.550 -0.016 0.000 0.332 412 Y C -1.375 174.626 175.900 0.169 0.000 1.201 412 Y CA -0.760 57.463 58.100 0.205 0.000 1.465 412 Y CB -0.043 38.637 38.460 0.367 0.000 1.283 412 Y HN 0.013 nan 8.280 nan 0.000 0.563 413 P HA 0.050 nan 4.420 nan 0.000 0.274 413 P C 0.713 178.103 177.300 0.149 0.000 1.237 413 P CA -0.270 62.930 63.100 0.167 0.000 0.793 413 P CB 1.140 32.903 31.700 0.105 0.000 0.977 414 I N 1.164 121.796 120.570 0.104 0.000 2.335 414 I HA -0.189 3.972 4.170 -0.015 0.000 0.251 414 I C 2.213 178.353 176.117 0.039 0.000 1.129 414 I CA 2.216 63.562 61.300 0.076 0.000 1.402 414 I CB -1.856 36.174 38.000 0.050 0.000 1.069 414 I HN 0.443 nan 8.210 nan 0.000 0.424 415 T N -1.611 112.956 114.554 0.022 0.000 2.881 415 T HA -0.250 4.091 4.350 -0.015 0.000 0.270 415 T C 1.758 176.417 174.700 -0.068 0.000 1.068 415 T CA 1.336 63.428 62.100 -0.013 0.000 1.131 415 T CB -0.276 68.588 68.868 -0.008 0.000 0.871 415 T HN 0.424 nan 8.240 nan 0.000 0.479 416 Q N -0.256 119.484 119.800 -0.100 0.000 2.134 416 Q HA 0.111 4.442 4.340 -0.015 0.000 0.195 416 Q C -0.537 175.127 176.000 -0.559 0.000 0.958 416 Q CA 0.540 56.147 55.803 -0.327 0.000 0.840 416 Q CB 0.372 28.920 28.738 -0.317 0.000 0.918 416 Q HN 0.658 nan 8.270 nan 0.000 0.467 417 Y N 0.468 120.762 120.300 -0.010 0.000 2.329 417 Y HA 0.431 4.972 4.550 -0.015 0.000 0.328 417 Y C -2.266 173.640 175.900 0.010 0.000 0.992 417 Y CA -3.176 54.913 58.100 -0.017 0.000 1.151 417 Y CB 1.500 39.935 38.460 -0.041 0.000 1.150 417 Y HN 0.156 nan 8.280 nan 0.000 0.450 418 P HA -0.042 nan 4.420 nan 0.000 0.271 418 P C -0.261 177.072 177.300 0.054 0.000 1.238 418 P CA -0.417 62.726 63.100 0.071 0.000 0.794 418 P CB 0.786 32.513 31.700 0.044 0.000 0.959 419 L N 3.444 124.656 121.223 -0.020 0.000 2.578 419 L HA -0.080 4.251 4.340 -0.015 0.000 0.279 419 L C 0.932 177.718 176.870 -0.141 0.000 1.227 419 L CA 1.153 55.887 54.840 -0.176 0.000 0.900 419 L CB -0.958 40.946 42.059 -0.258 0.000 1.144 419 L HN 0.500 nan 8.230 nan 0.000 0.496 420 H N 2.037 121.135 119.070 0.046 0.000 3.415 420 H HA -0.178 4.369 4.556 -0.016 0.000 0.213 420 H C 0.261 175.604 175.328 0.025 0.000 1.091 420 H CA 1.314 57.377 56.048 0.024 0.000 1.182 420 H CB -1.145 28.622 29.762 0.008 0.000 1.160 420 H HN 0.815 nan 8.280 nan 0.000 0.319 421 Q N 0.502 120.367 119.800 0.109 0.000 2.165 421 Q HA 0.338 4.668 4.340 -0.015 0.000 0.245 421 Q C 0.481 176.475 176.000 -0.011 0.000 0.841 421 Q CA -0.216 55.645 55.803 0.096 0.000 1.078 421 Q CB 1.106 29.933 28.738 0.150 0.000 1.169 421 Q HN 0.276 nan 8.270 nan 0.000 0.475 422 L N 3.139 124.323 121.223 -0.064 0.000 2.461 422 L HA 0.135 4.466 4.340 -0.015 0.000 0.272 422 L C -1.724 174.970 176.870 -0.293 0.000 1.197 422 L CA -1.479 53.219 54.840 -0.237 0.000 0.836 422 L CB 0.226 42.257 42.059 -0.047 0.000 1.105 422 L HN -0.057 nan 8.230 nan 0.000 0.477 423 P HA 0.108 nan 4.420 nan 0.000 0.225 423 P C 0.736 178.017 177.300 -0.031 0.000 1.813 423 P CA -0.052 62.905 63.100 -0.239 0.000 1.013 423 P CB 0.152 31.648 31.700 -0.339 0.000 1.961 424 L N 0.587 121.716 121.223 -0.157 0.000 2.083 424 L HA -0.160 4.171 4.340 -0.015 0.000 0.209 424 L C 0.644 177.300 176.870 -0.356 0.000 1.083 424 L CA 0.804 55.420 54.840 -0.374 0.000 0.752 424 L CB -0.947 40.799 42.059 -0.521 0.000 0.899 424 L HN 0.220 nan 8.230 nan 0.000 0.433 425 N N -1.502 117.085 118.700 -0.189 0.000 2.741 425 N HA -0.180 4.551 4.740 -0.015 0.000 0.251 425 N C -0.071 175.426 175.510 -0.022 0.000 1.112 425 N CA 0.654 53.668 53.050 -0.060 0.000 0.750 425 N CB -1.746 36.756 38.487 0.025 0.000 1.119 425 N HN 0.410 nan 8.380 nan 0.000 0.561 426 H N 0.206 119.329 119.070 0.089 0.000 2.852 426 H HA 0.200 4.747 4.556 -0.015 0.000 0.362 426 H C 0.671 176.056 175.328 0.094 0.000 1.122 426 H CA -0.049 56.066 56.048 0.112 0.000 1.419 426 H CB 0.626 30.534 29.762 0.245 0.000 1.401 426 H HN 0.137 nan 8.280 nan 0.000 0.609 427 L N 3.966 125.308 121.223 0.198 0.000 2.264 427 L HA 0.326 4.657 4.340 -0.015 0.000 0.287 427 L C -0.718 176.234 176.870 0.137 0.000 1.039 427 L CA 0.069 54.977 54.840 0.113 0.000 0.829 427 L CB -0.250 41.835 42.059 0.043 0.000 1.211 427 L HN 0.398 nan 8.230 nan 0.000 0.427 428 I N 4.589 125.249 120.570 0.149 0.000 2.410 428 I HA 0.472 4.633 4.170 -0.015 0.000 0.286 428 I C -1.092 175.058 176.117 0.055 0.000 1.009 428 I CA -0.428 60.965 61.300 0.154 0.000 1.111 428 I CB 1.756 39.891 38.000 0.224 0.000 1.262 428 I HN 0.539 nan 8.210 nan 0.000 0.443 429 D N 5.098 125.509 120.400 0.018 0.000 2.803 429 D HA 0.305 4.936 4.640 -0.015 0.000 0.218 429 D C -0.868 175.413 176.300 -0.032 0.000 1.245 429 D CA -0.260 53.730 54.000 -0.017 0.000 0.821 429 D CB 1.044 41.844 40.800 0.001 0.000 1.626 429 D HN 0.372 nan 8.370 nan 0.000 0.487 430 N N 1.744 120.413 118.700 -0.052 0.000 2.699 430 N HA -0.141 4.590 4.740 -0.015 0.000 0.257 430 N C -1.308 174.182 175.510 -0.034 0.000 1.077 430 N CA 0.736 53.766 53.050 -0.033 0.000 0.702 430 N CB -0.937 37.549 38.487 -0.001 0.000 0.886 430 N HN 0.475 nan 8.380 nan 0.000 0.549 431 L N 0.088 121.251 121.223 -0.099 0.000 2.346 431 L HA 0.684 5.014 4.340 -0.015 0.000 0.274 431 L C 0.047 176.906 176.870 -0.019 0.000 1.007 431 L CA -1.062 53.715 54.840 -0.105 0.000 0.818 431 L CB 1.798 43.598 42.059 -0.431 0.000 1.284 431 L HN 0.073 nan 8.230 nan 0.000 0.424 432 L N 3.242 124.536 121.223 0.118 0.000 2.385 432 L HA 0.730 5.061 4.340 -0.015 0.000 0.273 432 L C -1.035 175.962 176.870 0.212 0.000 0.990 432 L CA -0.342 54.569 54.840 0.118 0.000 0.821 432 L CB 2.037 44.143 42.059 0.078 0.000 1.279 432 L HN 0.272 nan 8.230 nan 0.000 0.412 433 V N 5.354 125.364 119.914 0.159 0.000 2.638 433 V HA 0.690 4.801 4.120 -0.015 0.000 0.306 433 V C -0.488 175.623 176.094 0.029 0.000 1.052 433 V CA -0.668 61.715 62.300 0.138 0.000 0.885 433 V CB 2.006 33.959 31.823 0.217 0.000 0.999 433 V HN 0.748 nan 8.190 nan 0.000 0.424 434 R N 2.402 122.863 120.500 -0.065 0.000 2.621 434 R HA 0.629 4.960 4.340 -0.015 0.000 0.284 434 R C 0.629 176.726 176.300 -0.338 0.000 0.998 434 R CA -0.313 55.693 56.100 -0.156 0.000 0.895 434 R CB 2.024 32.220 30.300 -0.174 0.000 1.195 434 R HN 1.105 nan 8.270 nan 0.000 0.450 435 G N 0.877 109.556 108.800 -0.202 0.000 2.136 435 G HA2 -0.280 3.670 3.960 -0.015 0.000 0.242 435 G HA3 -0.280 3.670 3.960 -0.015 0.000 0.242 435 G C 0.185 175.216 174.900 0.218 0.000 0.989 435 G CA 0.059 45.077 45.100 -0.137 0.000 0.682 435 G HN 0.851 nan 8.290 nan 0.000 0.522 436 A N -0.611 122.271 122.820 0.103 0.000 2.462 436 A HA 0.631 4.941 4.320 -0.015 0.000 0.243 436 A C 1.411 178.969 177.584 -0.042 0.000 1.076 436 A CA 0.701 52.782 52.037 0.073 0.000 0.773 436 A CB 0.493 19.497 19.000 0.007 0.000 1.010 436 A HN 1.234 nan 8.150 nan 0.000 0.493 437 L N 2.621 123.590 121.223 -0.423 0.000 2.341 437 L HA 0.232 4.563 4.340 -0.015 0.000 0.214 437 L C 1.417 178.006 176.870 -0.468 0.000 1.115 437 L CA 1.990 56.368 54.840 -0.770 0.000 0.820 437 L CB -0.641 40.508 42.059 -1.517 0.000 0.944 437 L HN 0.792 nan 8.230 nan 0.000 0.452 438 G N -1.512 107.065 108.800 -0.371 0.000 3.271 438 G HA2 0.403 4.354 3.960 -0.015 0.000 0.174 438 G HA3 0.403 4.354 3.960 -0.015 0.000 0.174 438 G C -0.871 173.959 174.900 -0.116 0.000 1.385 438 G CA -0.153 44.774 45.100 -0.289 0.000 0.979 438 G HN -0.133 nan 8.290 nan 0.000 0.610 439 V N 1.161 121.039 119.914 -0.060 0.000 2.509 439 V HA 0.452 4.562 4.120 -0.015 0.000 0.284 439 V C 1.656 177.789 176.094 0.065 0.000 1.047 439 V CA 0.405 62.711 62.300 0.010 0.000 0.952 439 V CB 1.039 32.875 31.823 0.022 0.000 0.988 439 V HN 0.814 nan 8.190 nan 0.000 0.469 440 G N 3.663 112.530 108.800 0.111 0.000 2.414 440 G HA2 -0.127 3.823 3.960 -0.015 0.000 0.215 440 G HA3 -0.127 3.823 3.960 -0.015 0.000 0.215 440 G C 0.140 175.219 174.900 0.298 0.000 1.188 440 G CA 0.809 46.013 45.100 0.173 0.000 0.783 440 G HN 0.524 nan 8.290 nan 0.000 0.537 441 F N 0.650 120.676 119.950 0.128 0.000 2.617 441 F HA 0.631 5.149 4.527 -0.016 0.000 0.325 441 F C -0.169 175.705 175.800 0.123 0.000 1.179 441 F CA -0.829 57.262 58.000 0.152 0.000 0.965 441 F CB 1.624 40.687 39.000 0.106 0.000 1.232 441 F HN 0.227 nan 8.300 nan 0.000 0.461 442 G N 7.011 115.573 108.800 -0.396 0.000 2.524 442 G HA2 0.724 4.674 3.960 -0.015 0.000 0.310 442 G HA3 0.724 4.674 3.960 -0.015 0.000 0.310 442 G C -1.481 173.155 174.900 -0.440 0.000 1.279 442 G CA -0.904 44.048 45.100 -0.245 0.000 0.974 442 G HN 0.896 nan 8.290 nan 0.000 0.484 443 M N 0.527 119.971 119.600 -0.260 0.000 2.833 443 M HA 0.722 5.192 4.480 -0.015 0.000 0.270 443 M C -2.169 174.078 176.300 -0.088 0.000 1.209 443 M CA -0.969 54.225 55.300 -0.177 0.000 0.826 443 M CB 2.513 35.017 32.600 -0.159 0.000 1.657 443 M HN 0.561 nan 8.290 nan 0.000 0.492 444 D N -0.492 119.895 120.400 -0.022 0.000 2.732 444 D HA 0.944 5.575 4.640 -0.015 0.000 0.292 444 D C -0.131 176.194 176.300 0.042 0.000 1.135 444 D CA 0.224 54.232 54.000 0.015 0.000 1.071 444 D CB 1.502 42.359 40.800 0.096 0.000 1.457 444 D HN 1.301 nan 8.370 nan 0.000 0.547 445 G N -1.040 107.793 108.800 0.056 0.000 2.392 445 G HA2 0.315 4.265 3.960 -0.015 0.000 0.677 445 G HA3 0.315 4.265 3.960 -0.015 0.000 0.677 445 G C -1.591 173.321 174.900 0.020 0.000 1.334 445 G CA -0.508 44.599 45.100 0.013 0.000 0.961 445 G HN 0.665 nan 8.290 nan 0.000 0.616 446 K N -0.436 119.952 120.400 -0.019 0.000 2.371 446 K HA 0.622 4.932 4.320 -0.015 0.000 0.251 446 K C 0.911 177.466 176.600 -0.074 0.000 0.934 446 K CA 0.203 56.483 56.287 -0.013 0.000 0.798 446 K CB 1.466 33.997 32.500 0.053 0.000 1.204 446 K HN 2.487 nan 8.250 nan 0.000 0.427 447 G N 3.203 111.932 108.800 -0.117 0.000 2.147 447 G HA2 -0.182 3.768 3.960 -0.015 0.000 0.244 447 G HA3 -0.182 3.768 3.960 -0.015 0.000 0.244 447 G C -0.098 174.722 174.900 -0.133 0.000 1.005 447 G CA 0.165 45.188 45.100 -0.128 0.000 0.713 447 G HN 0.351 nan 8.290 nan 0.000 0.515 448 M N -0.423 119.057 119.600 -0.199 0.000 2.274 448 M HA 0.558 5.029 4.480 -0.015 0.000 0.344 448 M C -0.066 176.018 176.300 -0.360 0.000 1.161 448 M CA -0.739 54.456 55.300 -0.174 0.000 1.126 448 M CB 0.531 33.039 32.600 -0.154 0.000 1.522 448 M HN 0.100 nan 8.290 nan 0.000 0.461 449 Y N 0.538 120.719 120.300 -0.198 0.000 2.364 449 Y HA 0.623 5.164 4.550 -0.015 0.000 0.340 449 Y C -0.173 175.606 175.900 -0.202 0.000 0.975 449 Y CA -0.692 57.271 58.100 -0.228 0.000 1.089 449 Y CB 1.788 40.163 38.460 -0.142 0.000 1.192 449 Y HN 0.361 nan 8.280 nan 0.000 0.454 450 V N 2.975 122.792 119.914 -0.162 0.000 2.760 450 V HA 0.689 4.799 4.120 -0.015 0.000 0.309 450 V C -0.922 175.156 176.094 -0.026 0.000 1.077 450 V CA -0.836 61.422 62.300 -0.069 0.000 0.910 450 V CB 2.048 33.843 31.823 -0.048 0.000 1.008 450 V HN 0.799 nan 8.190 nan 0.000 0.424 451 S N 2.712 118.402 115.700 -0.016 0.000 2.569 451 S HA 0.658 5.119 4.470 -0.015 0.000 0.280 451 S C -0.466 174.101 174.600 -0.055 0.000 1.111 451 S CA -0.823 57.366 58.200 -0.018 0.000 0.887 451 S CB 1.817 65.016 63.200 -0.002 0.000 1.095 451 S HN 0.785 nan 8.310 nan 0.000 0.476 452 N N 0.570 119.240 118.700 -0.051 0.000 2.708 452 N HA -0.102 4.629 4.740 -0.015 0.000 0.255 452 N C -1.123 174.323 175.510 -0.107 0.000 1.046 452 N CA 0.651 53.665 53.050 -0.060 0.000 0.715 452 N CB -1.200 37.264 38.487 -0.039 0.000 0.895 452 N HN 0.679 nan 8.380 nan 0.000 0.545 453 I N 0.594 121.073 120.570 -0.151 0.000 2.404 453 I HA 0.335 4.496 4.170 -0.015 0.000 0.293 453 I C 0.619 176.648 176.117 -0.145 0.000 0.992 453 I CA -0.131 61.028 61.300 -0.235 0.000 1.149 453 I CB 1.813 39.534 38.000 -0.465 0.000 1.315 453 I HN -0.070 nan 8.210 nan 0.000 0.446 454 T N 5.642 120.137 114.554 -0.097 0.000 2.847 454 T HA 0.542 4.882 4.350 -0.015 0.000 0.291 454 T C -0.319 174.375 174.700 -0.010 0.000 0.998 454 T CA -0.433 61.641 62.100 -0.044 0.000 0.967 454 T CB 1.803 70.657 68.868 -0.023 0.000 0.954 454 T HN 0.233 nan 8.240 nan 0.000 0.441 455 V N 4.636 124.550 119.914 0.000 0.000 2.444 455 V HA 0.575 4.686 4.120 -0.015 0.000 0.294 455 V C -0.266 175.843 176.094 0.025 0.000 1.022 455 V CA -0.880 61.442 62.300 0.035 0.000 0.850 455 V CB 1.519 33.382 31.823 0.067 0.000 0.992 455 V HN 0.966 nan 8.190 nan 0.000 0.426 456 E N 2.623 122.835 120.200 0.021 0.000 2.340 456 E HA 0.559 4.899 4.350 -0.015 0.000 0.273 456 E C -0.876 175.734 176.600 0.016 0.000 0.891 456 E CA -0.941 55.468 56.400 0.015 0.000 0.757 456 E CB 2.076 31.782 29.700 0.010 0.000 1.231 456 E HN 0.461 nan 8.360 nan 0.000 0.439 457 D N 0.700 121.117 120.400 0.028 0.000 2.812 457 D HA -0.173 4.457 4.640 -0.015 0.000 0.237 457 D C -1.573 174.765 176.300 0.065 0.000 1.162 457 D CA 0.454 54.483 54.000 0.048 0.000 0.740 457 D CB -1.114 39.717 40.800 0.051 0.000 1.000 457 D HN 0.586 nan 8.370 nan 0.000 0.416 458 C N 1.231 120.568 119.300 0.062 0.000 2.417 458 C HA 0.849 5.300 4.460 -0.015 0.000 0.324 458 C C 1.852 176.885 174.990 0.071 0.000 1.240 458 C CA -0.138 58.925 59.018 0.076 0.000 1.632 458 C CB 1.079 28.849 27.740 0.051 0.000 2.241 458 C HN 0.633 nan 8.230 nan 0.000 0.499 459 A N 2.600 125.476 122.820 0.095 0.000 1.929 459 A HA 0.337 4.647 4.320 -0.015 0.000 0.216 459 A C 1.237 178.841 177.584 0.034 0.000 1.176 459 A CA 1.475 53.547 52.037 0.059 0.000 0.628 459 A CB -0.582 18.477 19.000 0.098 0.000 0.816 459 A HN 1.007 nan 8.150 nan 0.000 0.444 460 G N -1.269 107.560 108.800 0.050 0.000 2.557 460 G HA2 0.454 4.405 3.960 -0.015 0.000 0.302 460 G HA3 0.454 4.405 3.960 -0.015 0.000 0.302 460 G C -0.031 174.884 174.900 0.025 0.000 1.311 460 G CA 0.050 45.189 45.100 0.065 0.000 1.030 460 G HN 0.236 nan 8.290 nan 0.000 0.509 461 S N -1.319 114.391 115.700 0.017 0.000 2.569 461 S HA 0.289 4.750 4.470 -0.015 0.000 0.274 461 S C 1.645 176.278 174.600 0.055 0.000 1.353 461 S CA 0.168 58.387 58.200 0.032 0.000 1.023 461 S CB 1.248 64.469 63.200 0.035 0.000 0.876 461 S HN 0.843 nan 8.310 nan 0.000 0.540 462 G N 0.441 109.282 108.800 0.068 0.000 2.408 462 G HA2 0.391 4.342 3.960 -0.015 0.000 0.213 462 G HA3 0.391 4.342 3.960 -0.015 0.000 0.213 462 G C 0.119 175.101 174.900 0.138 0.000 1.177 462 G CA 0.577 45.729 45.100 0.086 0.000 0.802 462 G HN 0.944 nan 8.290 nan 0.000 0.533 463 A N -1.166 121.737 122.820 0.138 0.000 2.393 463 A HA 0.650 4.961 4.320 -0.015 0.000 0.306 463 A C -2.007 175.717 177.584 0.233 0.000 1.050 463 A CA -0.599 51.548 52.037 0.183 0.000 0.724 463 A CB 1.591 20.648 19.000 0.094 0.000 1.248 463 A HN 0.330 nan 8.150 nan 0.000 0.424 464 Y N 3.021 123.364 120.300 0.070 0.000 2.402 464 Y HA 0.601 5.141 4.550 -0.016 0.000 0.325 464 Y C -1.580 174.337 175.900 0.028 0.000 1.009 464 Y CA -1.043 57.103 58.100 0.077 0.000 1.278 464 Y CB 1.122 39.610 38.460 0.048 0.000 1.105 464 Y HN 0.534 nan 8.280 nan 0.000 0.476 465 L N 7.482 128.525 121.223 -0.301 0.000 2.345 465 L HA 0.441 4.772 4.340 -0.015 0.000 0.274 465 L C -0.535 176.081 176.870 -0.424 0.000 0.999 465 L CA -0.568 54.090 54.840 -0.302 0.000 0.849 465 L CB 1.684 43.577 42.059 -0.277 0.000 1.220 465 L HN 0.580 nan 8.230 nan 0.000 0.422 466 L N 4.113 125.098 121.223 -0.397 0.000 2.719 466 L HA 0.275 4.605 4.340 -0.015 0.000 0.236 466 L C 0.298 177.085 176.870 -0.139 0.000 1.285 466 L CA -0.091 54.533 54.840 -0.359 0.000 1.222 466 L CB -0.126 41.582 42.059 -0.585 0.000 1.493 466 L HN 0.667 nan 8.230 nan 0.000 0.415 467 T N -3.838 110.676 114.554 -0.066 0.000 2.932 467 T HA 0.600 4.940 4.350 -0.015 0.000 0.289 467 T C -0.898 173.871 174.700 0.115 0.000 1.039 467 T CA -0.824 61.315 62.100 0.064 0.000 1.024 467 T CB 2.675 71.655 68.868 0.186 0.000 1.090 467 T HN 0.226 nan 8.240 nan 0.000 0.496 468 H N -0.431 118.635 119.070 -0.007 0.000 2.894 468 H HA 0.376 4.923 4.556 -0.016 0.000 0.367 468 H C -0.415 174.888 175.328 -0.043 0.000 1.144 468 H CA -0.517 55.519 56.048 -0.019 0.000 1.180 468 H CB 1.380 31.139 29.762 -0.005 0.000 1.758 468 H HN 0.959 nan 8.280 nan 0.000 0.541 469 E N 1.367 121.264 120.200 -0.505 0.000 2.328 469 E HA -0.157 4.184 4.350 -0.015 0.000 0.233 469 E C -0.755 175.664 176.600 -0.301 0.000 1.219 469 E CA 1.033 57.181 56.400 -0.420 0.000 0.717 469 E CB -1.129 28.303 29.700 -0.447 0.000 1.210 469 E HN 0.453 nan 8.360 nan 0.000 0.381 470 S N -0.474 115.068 115.700 -0.264 0.000 2.600 470 S HA 0.656 5.117 4.470 -0.015 0.000 0.300 470 S C -0.183 174.128 174.600 -0.482 0.000 1.087 470 S CA -0.811 57.144 58.200 -0.408 0.000 0.965 470 S CB 2.649 65.647 63.200 -0.337 0.000 1.089 470 S HN 0.092 nan 8.310 nan 0.000 0.496 471 V N 2.296 121.741 119.914 -0.781 0.000 2.540 471 V HA 0.564 4.675 4.120 -0.015 0.000 0.302 471 V C -1.515 174.147 176.094 -0.720 0.000 1.035 471 V CA -0.565 61.378 62.300 -0.595 0.000 0.873 471 V CB 1.019 32.472 31.823 -0.616 0.000 0.992 471 V HN 0.790 nan 8.190 nan 0.000 0.428 472 F N 1.706 121.597 119.950 -0.099 0.000 2.477 472 F HA 0.623 5.140 4.527 -0.016 0.000 0.335 472 F C 0.467 176.238 175.800 -0.047 0.000 1.130 472 F CA -0.432 57.530 58.000 -0.064 0.000 0.948 472 F CB 2.233 41.193 39.000 -0.066 0.000 1.154 472 F HN 0.329 nan 8.300 nan 0.000 0.439 473 T N 2.570 117.176 114.554 0.087 0.000 2.812 473 T HA 0.274 4.615 4.350 -0.015 0.000 0.282 473 T C -0.375 174.343 174.700 0.029 0.000 0.990 473 T CA -0.842 61.287 62.100 0.049 0.000 0.960 473 T CB 0.976 69.865 68.868 0.036 0.000 0.948 473 T HN 0.603 nan 8.240 nan 0.000 0.438 474 N N 2.623 121.333 118.700 0.018 0.000 2.681 474 N HA -0.147 4.584 4.740 -0.015 0.000 0.259 474 N C -0.881 174.618 175.510 -0.017 0.000 1.066 474 N CA 0.224 53.273 53.050 -0.002 0.000 0.717 474 N CB -1.133 37.349 38.487 -0.007 0.000 0.885 474 N HN 0.475 nan 8.380 nan 0.000 0.547 475 I N 0.317 120.877 120.570 -0.016 0.000 2.392 475 I HA 0.648 4.809 4.170 -0.015 0.000 0.295 475 I C 0.824 176.916 176.117 -0.042 0.000 0.985 475 I CA -1.074 60.198 61.300 -0.045 0.000 1.221 475 I CB 1.082 39.053 38.000 -0.048 0.000 1.366 475 I HN 0.397 nan 8.210 nan 0.000 0.467 476 A N 7.570 130.360 122.820 -0.050 0.000 2.335 476 A HA 0.755 5.066 4.320 -0.015 0.000 0.304 476 A C -0.835 176.731 177.584 -0.029 0.000 1.118 476 A CA -0.431 51.586 52.037 -0.032 0.000 0.757 476 A CB 0.977 19.962 19.000 -0.024 0.000 1.188 476 A HN 0.470 nan 8.150 nan 0.000 0.460 477 I N 4.873 125.432 120.570 -0.019 0.000 2.437 477 I HA 0.314 4.475 4.170 -0.015 0.000 0.279 477 I C -0.890 175.227 176.117 0.002 0.000 1.028 477 I CA -0.338 60.959 61.300 -0.005 0.000 1.142 477 I CB 0.943 38.940 38.000 -0.005 0.000 1.266 477 I HN 0.394 nan 8.210 nan 0.000 0.461 478 I N 5.332 125.906 120.570 0.007 0.000 2.420 478 I HA 0.297 4.458 4.170 -0.015 0.000 0.282 478 I C -0.413 175.712 176.117 0.014 0.000 1.019 478 I CA -0.417 60.888 61.300 0.008 0.000 1.130 478 I CB 1.081 39.085 38.000 0.006 0.000 1.262 478 I HN 0.442 nan 8.210 nan 0.000 0.454 479 D N 3.283 123.691 120.400 0.014 0.000 2.990 479 D HA -0.123 4.508 4.640 -0.015 0.000 0.245 479 D C 0.360 176.673 176.300 0.021 0.000 1.120 479 D CA 0.927 54.937 54.000 0.017 0.000 0.838 479 D CB -0.403 40.410 40.800 0.022 0.000 1.000 479 D HN 0.775 nan 8.370 nan 0.000 0.420 480 T N -2.486 112.078 114.554 0.016 0.000 2.910 480 T HA 0.572 4.913 4.350 -0.015 0.000 0.287 480 T C 0.684 175.384 174.700 0.001 0.000 1.050 480 T CA -0.299 61.812 62.100 0.019 0.000 1.011 480 T CB 1.966 70.851 68.868 0.028 0.000 1.195 480 T HN 0.102 nan 8.240 nan 0.000 0.540 481 N N 0.060 118.757 118.700 -0.005 0.000 2.721 481 N HA -0.206 4.525 4.740 -0.015 0.000 0.249 481 N C 0.880 176.337 175.510 -0.088 0.000 1.072 481 N CA 1.263 54.288 53.050 -0.042 0.000 0.710 481 N CB -1.597 36.872 38.487 -0.029 0.000 0.993 481 N HN 1.012 nan 8.380 nan 0.000 0.547 482 T N -3.710 110.803 114.554 -0.068 0.000 3.098 482 T HA -0.037 4.304 4.350 -0.015 0.000 0.266 482 T C 1.258 175.862 174.700 -0.160 0.000 1.145 482 T CA 1.148 63.205 62.100 -0.071 0.000 1.092 482 T CB 0.012 68.876 68.868 -0.008 0.000 0.908 482 T HN 0.407 nan 8.240 nan 0.000 0.526 483 K N 0.260 120.465 120.400 -0.325 0.000 2.374 483 K HA 0.126 4.437 4.320 -0.015 0.000 0.202 483 K C 0.116 176.271 176.600 -0.741 0.000 1.040 483 K CA 0.319 56.224 56.287 -0.636 0.000 1.085 483 K CB 0.445 32.265 32.500 -1.132 0.000 0.873 483 K HN 0.202 nan 8.250 nan 0.000 0.539 484 D N -0.316 119.826 120.400 -0.429 0.000 2.835 484 D HA -0.187 4.444 4.640 -0.015 0.000 0.230 484 D C -0.087 176.097 176.300 -0.193 0.000 1.130 484 D CA 0.404 54.254 54.000 -0.249 0.000 0.738 484 D CB -1.284 39.408 40.800 -0.179 0.000 1.090 484 D HN 0.103 nan 8.370 nan 0.000 0.433 485 F N 0.083 119.985 119.950 -0.079 0.000 2.569 485 F HA 0.204 4.722 4.527 -0.016 0.000 0.295 485 F C 1.821 177.551 175.800 -0.117 0.000 1.115 485 F CA 0.599 58.532 58.000 -0.111 0.000 1.450 485 F CB 0.048 38.953 39.000 -0.158 0.000 1.107 485 F HN 0.079 nan 8.300 nan 0.000 0.563 486 Q N -0.797 119.038 119.800 0.058 0.000 2.359 486 Q HA 0.577 4.908 4.340 -0.015 0.000 0.275 486 Q C 0.661 176.648 176.000 -0.022 0.000 1.082 486 Q CA -0.250 55.547 55.803 -0.010 0.000 0.849 486 Q CB 1.782 30.508 28.738 -0.021 0.000 1.377 486 Q HN 0.029 nan 8.270 nan 0.000 0.452 487 A N 1.394 124.189 122.820 -0.042 0.000 2.252 487 A HA 0.040 4.351 4.320 -0.015 0.000 0.207 487 A C 0.144 177.723 177.584 -0.008 0.000 1.194 487 A CA 0.952 52.969 52.037 -0.033 0.000 0.809 487 A CB -0.683 18.283 19.000 -0.058 0.000 0.814 487 A HN 0.813 nan 8.150 nan 0.000 0.482 488 N N -3.965 114.737 118.700 0.004 0.000 3.501 488 N HA 0.111 4.842 4.740 -0.015 0.000 0.235 488 N C -0.193 175.338 175.510 0.036 0.000 1.442 488 N CA -0.561 52.507 53.050 0.031 0.000 0.872 488 N CB 0.114 38.642 38.487 0.069 0.000 1.414 488 N HN -0.096 nan 8.380 nan 0.000 0.485 489 Q N -0.564 119.259 119.800 0.039 0.000 2.259 489 Q HA 0.378 4.709 4.340 -0.015 0.000 0.201 489 Q C -0.120 175.917 176.000 0.062 0.000 0.938 489 Q CA 0.622 56.448 55.803 0.039 0.000 0.872 489 Q CB 0.922 29.674 28.738 0.023 0.000 0.971 489 Q HN 0.619 nan 8.270 nan 0.000 0.494 490 I N -0.273 120.337 120.570 0.066 0.000 2.619 490 I HA 0.327 4.488 4.170 -0.015 0.000 0.292 490 I C -1.941 174.250 176.117 0.123 0.000 1.100 490 I CA -1.150 60.193 61.300 0.071 0.000 1.043 490 I CB 1.880 39.876 38.000 -0.007 0.000 1.239 490 I HN -0.091 nan 8.210 nan 0.000 0.420 491 Y N 7.781 128.079 120.300 -0.003 0.000 2.425 491 Y HA 0.729 5.269 4.550 -0.016 0.000 0.344 491 Y C -1.550 174.281 175.900 -0.116 0.000 0.969 491 Y CA -1.060 57.029 58.100 -0.018 0.000 1.052 491 Y CB 1.483 39.994 38.460 0.085 0.000 1.215 491 Y HN 0.376 nan 8.280 nan 0.000 0.451 492 I N 5.703 125.800 120.570 -0.789 0.000 2.478 492 I HA 0.228 4.389 4.170 -0.015 0.000 0.287 492 I C 0.566 176.119 176.117 -0.940 0.000 1.042 492 I CA -0.465 60.386 61.300 -0.748 0.000 1.067 492 I CB 2.354 40.112 38.000 -0.403 0.000 1.233 492 I HN 0.783 nan 8.210 nan 0.000 0.431 493 S N 3.967 119.166 115.700 -0.836 0.000 2.348 493 S HA 0.086 4.547 4.470 -0.015 0.000 0.219 493 S C 1.096 175.578 174.600 -0.196 0.000 1.033 493 S CA 0.504 58.414 58.200 -0.484 0.000 0.974 493 S CB -0.219 62.841 63.200 -0.234 0.000 0.868 493 S HN 0.691 nan 8.310 nan 0.000 0.459 494 G N 0.687 109.424 108.800 -0.104 0.000 2.510 494 G HA2 0.594 4.544 3.960 -0.015 0.000 0.280 494 G HA3 0.594 4.544 3.960 -0.015 0.000 0.280 494 G C -0.363 174.614 174.900 0.127 0.000 1.386 494 G CA -0.509 44.635 45.100 0.073 0.000 1.047 494 G HN 0.727 nan 8.290 nan 0.000 0.527 495 A N -0.826 122.189 122.820 0.324 0.000 2.666 495 A HA 0.536 4.847 4.320 -0.015 0.000 0.312 495 A C 0.017 177.590 177.584 -0.019 0.000 1.471 495 A CA -0.366 51.734 52.037 0.106 0.000 1.134 495 A CB -0.858 18.214 19.000 0.120 0.000 1.129 495 A HN 0.616 nan 8.150 nan 0.000 0.539 496 C N 1.532 120.831 119.300 -0.001 0.000 2.822 496 C HA 0.781 5.232 4.460 -0.015 0.000 0.341 496 C C 0.082 175.076 174.990 0.006 0.000 1.301 496 C CA -1.004 58.018 59.018 0.008 0.000 1.706 496 C CB 1.726 29.553 27.740 0.145 0.000 2.178 496 C HN 0.794 nan 8.230 nan 0.000 0.481 497 R N 0.800 121.309 120.500 0.014 0.000 2.534 497 R HA 0.697 5.028 4.340 -0.015 0.000 0.301 497 R C -1.693 174.661 176.300 0.090 0.000 0.961 497 R CA -0.357 55.750 56.100 0.010 0.000 0.871 497 R CB 1.721 31.994 30.300 -0.045 0.000 1.170 497 R HN 0.545 nan 8.270 nan 0.000 0.446 498 V N 3.283 123.237 119.914 0.066 0.000 2.409 498 V HA 0.300 4.411 4.120 -0.015 0.000 0.291 498 V C -0.158 175.959 176.094 0.038 0.000 1.020 498 V CA -0.901 61.449 62.300 0.084 0.000 0.848 498 V CB 1.781 33.623 31.823 0.032 0.000 0.990 498 V HN 0.567 nan 8.190 nan 0.000 0.430 499 N N 3.791 122.517 118.700 0.043 0.000 2.626 499 N HA 0.551 5.282 4.740 -0.015 0.000 0.249 499 N C -0.109 175.413 175.510 0.019 0.000 1.021 499 N CA 0.597 53.660 53.050 0.022 0.000 0.886 499 N CB 1.371 39.870 38.487 0.020 0.000 1.149 499 N HN 1.132 nan 8.380 nan 0.000 0.517 500 G N 1.968 110.773 108.800 0.009 0.000 3.391 500 G HA2 -0.045 3.905 3.960 -0.015 0.000 0.683 500 G HA3 -0.045 3.905 3.960 -0.015 0.000 0.683 500 G C -1.587 173.312 174.900 -0.002 0.000 1.071 500 G CA -0.505 44.597 45.100 0.002 0.000 0.904 500 G HN 0.619 nan 8.290 nan 0.000 0.452 501 L N 3.260 124.477 121.223 -0.010 0.000 2.491 501 L HA 0.686 5.017 4.340 -0.015 0.000 0.267 501 L C 0.161 177.021 176.870 -0.017 0.000 0.971 501 L CA -0.890 53.939 54.840 -0.018 0.000 0.857 501 L CB 1.245 43.288 42.059 -0.026 0.000 1.226 501 L HN 0.628 nan 8.230 nan 0.000 0.408 502 R N 5.848 126.338 120.500 -0.017 0.000 2.254 502 R HA 0.697 5.028 4.340 -0.015 0.000 0.318 502 R C -1.259 175.034 176.300 -0.011 0.000 1.031 502 R CA -0.593 55.500 56.100 -0.012 0.000 0.905 502 R CB 1.104 31.397 30.300 -0.011 0.000 1.050 502 R HN 0.563 nan 8.270 nan 0.000 0.456 503 L N 4.341 125.560 121.223 -0.007 0.000 2.386 503 L HA 0.545 4.876 4.340 -0.015 0.000 0.271 503 L C -0.667 176.204 176.870 0.002 0.000 0.993 503 L CA -1.163 53.675 54.840 -0.003 0.000 0.819 503 L CB 1.666 43.723 42.059 -0.004 0.000 1.294 503 L HN 0.446 nan 8.230 nan 0.000 0.414 504 I N 1.036 121.608 120.570 0.004 0.000 7.982 504 I HA -0.149 4.011 4.170 -0.015 0.000 0.126 504 I C 0.588 176.709 176.117 0.007 0.000 1.849 504 I CA 0.687 61.991 61.300 0.007 0.000 2.037 504 I CB -1.527 36.478 38.000 0.009 0.000 3.748 504 I HN 0.910 nan 8.210 nan 0.000 0.169 505 G N 5.086 113.891 108.800 0.008 0.000 2.766 505 G HA2 0.496 4.447 3.960 -0.015 0.000 0.206 505 G HA3 0.496 4.447 3.960 -0.015 0.000 0.206 505 G C 0.987 175.892 174.900 0.009 0.000 2.072 505 G CA 0.679 45.784 45.100 0.008 0.000 0.798 505 G HN 0.662 nan 8.290 nan 0.000 0.703 506 I N -0.237 120.339 120.570 0.011 0.000 4.240 506 I HA 0.371 4.531 4.170 -0.015 0.000 0.331 506 I C 0.137 176.261 176.117 0.012 0.000 1.381 506 I CA -0.273 61.034 61.300 0.011 0.000 1.136 506 I CB 0.326 38.332 38.000 0.011 0.000 1.137 506 I HN -0.086 nan 8.210 nan 0.000 0.411 507 R N 1.445 121.952 120.500 0.012 0.000 2.459 507 R HA 0.349 4.680 4.340 -0.015 0.000 0.281 507 R C 0.266 176.571 176.300 0.007 0.000 1.050 507 R CA -0.078 56.028 56.100 0.009 0.000 1.055 507 R CB 1.175 31.480 30.300 0.008 0.000 1.045 507 R HN 0.210 nan 8.270 nan 0.000 0.495 508 S N -0.080 115.623 115.700 0.005 0.000 2.713 508 S HA 0.508 4.969 4.470 -0.015 0.000 0.283 508 S C -0.228 174.370 174.600 -0.004 0.000 1.161 508 S CA -0.553 57.649 58.200 0.004 0.000 0.999 508 S CB 1.583 64.786 63.200 0.005 0.000 1.039 508 S HN 0.424 nan 8.310 nan 0.000 0.548 509 T N 1.695 116.247 114.554 -0.003 0.000 2.847 509 T HA 0.369 4.710 4.350 -0.015 0.000 0.291 509 T C -0.319 174.376 174.700 -0.007 0.000 0.998 509 T CA -0.657 61.437 62.100 -0.010 0.000 0.967 509 T CB 1.431 70.295 68.868 -0.007 0.000 0.954 509 T HN 0.614 nan 8.240 nan 0.000 0.441 510 D N 2.232 122.624 120.400 -0.013 0.000 2.213 510 D HA 0.083 4.714 4.640 -0.015 0.000 0.205 510 D C 1.538 177.833 176.300 -0.008 0.000 0.961 510 D CA 0.568 54.562 54.000 -0.009 0.000 0.853 510 D CB 0.213 41.006 40.800 -0.012 0.000 0.967 510 D HN 0.641 nan 8.370 nan 0.000 0.496 511 G N -0.012 108.780 108.800 -0.013 0.000 2.574 511 G HA2 0.126 4.076 3.960 -0.015 0.000 0.248 511 G HA3 0.126 4.076 3.960 -0.015 0.000 0.248 511 G C 0.556 175.453 174.900 -0.005 0.000 1.422 511 G CA -0.140 44.953 45.100 -0.011 0.000 1.051 511 G HN -0.124 nan 8.290 nan 0.000 0.560 512 Q N -0.265 119.533 119.800 -0.004 0.000 2.219 512 Q HA 0.138 4.469 4.340 -0.015 0.000 0.209 512 Q C 1.185 177.187 176.000 0.004 0.000 0.854 512 Q CA -0.118 55.686 55.803 0.002 0.000 0.960 512 Q CB 0.393 29.133 28.738 0.003 0.000 1.116 512 Q HN 0.531 nan 8.270 nan 0.000 0.500 513 S N 0.028 115.727 115.700 -0.002 0.000 2.568 513 S HA 0.270 4.730 4.470 -0.015 0.000 0.282 513 S C 0.538 175.143 174.600 0.009 0.000 1.338 513 S CA -0.418 57.782 58.200 -0.000 0.000 1.045 513 S CB 0.879 64.073 63.200 -0.010 0.000 0.873 513 S HN 0.226 nan 8.310 nan 0.000 0.516 514 L N 2.309 123.541 121.223 0.017 0.000 2.453 514 L HA 0.190 4.521 4.340 -0.015 0.000 0.261 514 L C 1.641 178.525 176.870 0.024 0.000 1.179 514 L CA -0.501 54.354 54.840 0.026 0.000 0.813 514 L CB 0.311 42.392 42.059 0.036 0.000 1.110 514 L HN 0.858 nan 8.230 nan 0.000 0.466 515 T N 1.487 116.055 114.554 0.023 0.000 2.837 515 T HA 0.150 4.491 4.350 -0.015 0.000 0.248 515 T C 0.414 175.127 174.700 0.022 0.000 1.033 515 T CA 0.711 62.822 62.100 0.018 0.000 1.150 515 T CB 0.148 69.023 68.868 0.013 0.000 0.865 515 T HN 0.431 nan 8.240 nan 0.000 0.425 516 I N 1.549 122.129 120.570 0.015 0.000 2.406 516 I HA 0.425 4.585 4.170 -0.015 0.000 0.290 516 I C -1.812 174.322 176.117 0.027 0.000 0.999 516 I CA -0.790 60.517 61.300 0.012 0.000 1.124 516 I CB 1.661 39.649 38.000 -0.020 0.000 1.289 516 I HN -0.064 nan 8.210 nan 0.000 0.441 517 D N 6.866 127.307 120.400 0.069 0.000 2.440 517 D HA 0.569 5.199 4.640 -0.015 0.000 0.252 517 D C -0.916 175.415 176.300 0.051 0.000 1.180 517 D CA -0.185 53.874 54.000 0.097 0.000 0.894 517 D CB 1.780 42.691 40.800 0.186 0.000 1.111 517 D HN 0.602 nan 8.370 nan 0.000 0.544 518 A N 5.062 127.864 122.820 -0.031 0.000 3.317 518 A HA 0.392 4.702 4.320 -0.015 0.000 0.307 518 A C -1.955 175.587 177.584 -0.071 0.000 1.003 518 A CA -0.846 51.123 52.037 -0.113 0.000 0.882 518 A CB 0.977 19.900 19.000 -0.127 0.000 1.136 518 A HN 0.333 nan 8.150 nan 0.000 0.488 519 P HA -0.093 nan 4.420 nan 0.000 0.226 519 P C 0.314 177.604 177.300 -0.017 0.000 1.153 519 P CA 1.049 64.142 63.100 -0.012 0.000 0.777 519 P CB 0.285 31.998 31.700 0.023 0.000 0.794 520 N N -0.967 117.716 118.700 -0.028 0.000 2.203 520 N HA 0.089 4.820 4.740 -0.015 0.000 0.207 520 N C 0.092 175.595 175.510 -0.012 0.000 1.130 520 N CA 0.187 53.232 53.050 -0.008 0.000 0.861 520 N CB 0.500 38.993 38.487 0.011 0.000 1.005 520 N HN 0.042 nan 8.380 nan 0.000 0.507 521 S N -0.108 115.573 115.700 -0.033 0.000 2.608 521 S HA 0.442 4.902 4.470 -0.015 0.000 0.291 521 S C 0.141 174.723 174.600 -0.031 0.000 1.146 521 S CA -0.357 57.825 58.200 -0.031 0.000 1.043 521 S CB 2.180 65.351 63.200 -0.048 0.000 1.037 521 S HN -0.047 nan 8.310 nan 0.000 0.520 522 T N 2.336 116.875 114.554 -0.024 0.000 2.771 522 T HA 0.596 4.936 4.350 -0.015 0.000 0.281 522 T C -0.666 174.022 174.700 -0.021 0.000 0.982 522 T CA -0.400 61.685 62.100 -0.024 0.000 0.978 522 T CB 0.847 69.702 68.868 -0.022 0.000 0.930 522 T HN 0.327 nan 8.240 nan 0.000 0.447 523 V N 2.304 122.202 119.914 -0.026 0.000 2.876 523 V HA 0.837 4.947 4.120 -0.015 0.000 0.312 523 V C -0.268 175.813 176.094 -0.021 0.000 1.085 523 V CA -0.750 61.537 62.300 -0.023 0.000 0.945 523 V CB 2.266 34.068 31.823 -0.036 0.000 1.017 523 V HN 0.854 nan 8.190 nan 0.000 0.428 524 S N 1.579 117.270 115.700 -0.014 0.000 2.546 524 S HA 0.706 5.167 4.470 -0.015 0.000 0.274 524 S C 0.222 174.816 174.600 -0.010 0.000 1.121 524 S CA 0.473 58.666 58.200 -0.013 0.000 0.887 524 S CB 1.648 64.843 63.200 -0.009 0.000 1.094 524 S HN 2.355 nan 8.310 nan 0.000 0.474 525 G N 2.997 111.791 108.800 -0.010 0.000 2.212 525 G HA2 -0.178 3.773 3.960 -0.015 0.000 0.255 525 G HA3 -0.178 3.773 3.960 -0.015 0.000 0.255 525 G C -0.115 174.780 174.900 -0.009 0.000 1.062 525 G CA 0.106 45.202 45.100 -0.007 0.000 0.815 525 G HN 0.799 nan 8.290 nan 0.000 0.497 526 I N 1.597 122.160 120.570 -0.012 0.000 2.588 526 I HA 0.396 4.557 4.170 -0.015 0.000 0.283 526 I C 1.174 177.287 176.117 -0.006 0.000 1.119 526 I CA 0.865 62.158 61.300 -0.012 0.000 1.419 526 I CB 0.950 38.941 38.000 -0.015 0.000 1.394 526 I HN 0.387 nan 8.210 nan 0.000 0.562 527 T N 2.070 116.621 114.554 -0.005 0.000 2.893 527 T HA 0.867 5.207 4.350 -0.015 0.000 0.291 527 T C -0.240 174.460 174.700 0.000 0.000 1.028 527 T CA -0.415 61.684 62.100 -0.001 0.000 0.995 527 T CB 2.057 70.924 68.868 -0.002 0.000 1.051 527 T HN 1.180 nan 8.240 nan 0.000 0.470 528 G N 1.689 110.492 108.800 0.004 0.000 2.392 528 G HA2 0.201 4.152 3.960 -0.015 0.000 0.677 528 G HA3 0.201 4.152 3.960 -0.015 0.000 0.677 528 G C -0.251 174.657 174.900 0.012 0.000 1.334 528 G CA -0.790 44.314 45.100 0.007 0.000 0.961 528 G HN 0.772 nan 8.290 nan 0.000 0.616 529 M N 1.155 120.764 119.600 0.015 0.000 3.663 529 M HA 0.217 4.687 4.480 -0.015 0.000 0.198 529 M C 1.174 177.486 176.300 0.021 0.000 1.365 529 M CA -0.323 54.991 55.300 0.022 0.000 1.595 529 M CB -0.741 31.874 32.600 0.026 0.000 1.120 529 M HN 0.563 nan 8.290 nan 0.000 0.522 530 V N 2.012 121.936 119.914 0.018 0.000 2.763 530 V HA -0.006 4.105 4.120 -0.015 0.000 0.306 530 V C 0.235 176.344 176.094 0.025 0.000 1.059 530 V CA -0.002 62.309 62.300 0.018 0.000 1.138 530 V CB 0.842 32.672 31.823 0.013 0.000 0.940 530 V HN 0.514 nan 8.190 nan 0.000 0.489 531 D N 8.370 128.786 120.400 0.027 0.000 2.338 531 D HA 0.235 4.865 4.640 -0.015 0.000 0.255 531 D C -1.378 174.951 176.300 0.047 0.000 1.237 531 D CA -1.995 52.025 54.000 0.033 0.000 0.883 531 D CB 1.701 42.518 40.800 0.029 0.000 1.087 531 D HN 0.417 nan 8.370 nan 0.000 0.485 532 P HA -0.155 nan 4.420 nan 0.000 0.222 532 P C 1.176 178.586 177.300 0.184 0.000 1.147 532 P CA 0.768 63.934 63.100 0.109 0.000 0.790 532 P CB 0.024 31.791 31.700 0.113 0.000 0.780 533 S N -0.655 115.114 115.700 0.115 0.000 2.474 533 S HA -0.050 4.410 4.470 -0.015 0.000 0.235 533 S C 1.564 176.227 174.600 0.106 0.000 0.997 533 S CA 0.412 58.681 58.200 0.114 0.000 0.949 533 S CB -0.656 62.570 63.200 0.043 0.000 0.766 533 S HN 0.002 nan 8.310 nan 0.000 0.517 534 R N 0.788 121.334 120.500 0.076 0.000 2.466 534 R HA 0.479 4.810 4.340 -0.015 0.000 0.279 534 R C -0.376 175.944 176.300 0.034 0.000 0.976 534 R CA -0.191 55.938 56.100 0.049 0.000 1.081 534 R CB -0.576 29.744 30.300 0.033 0.000 1.215 534 R HN 0.502 nan 8.270 nan 0.000 0.546 535 I N 1.215 121.803 120.570 0.029 0.000 2.336 535 I HA 0.210 4.370 4.170 -0.015 0.000 0.292 535 I C -0.219 175.859 176.117 -0.066 0.000 0.991 535 I CA -0.773 60.508 61.300 -0.032 0.000 1.227 535 I CB 1.330 39.282 38.000 -0.079 0.000 1.366 535 I HN -0.138 nan 8.210 nan 0.000 0.466 536 N N 6.492 125.163 118.700 -0.048 0.000 2.461 536 N HA 0.636 5.367 4.740 -0.015 0.000 0.284 536 N C -1.207 174.270 175.510 -0.055 0.000 1.049 536 N CA -0.462 52.557 53.050 -0.051 0.000 0.889 536 N CB 1.667 40.156 38.487 0.004 0.000 1.365 536 N HN 0.435 nan 8.380 nan 0.000 0.499 537 V N 0.372 120.236 119.914 -0.082 0.000 3.181 537 V HA 0.865 4.975 4.120 -0.015 0.000 0.308 537 V C 0.831 176.892 176.094 -0.055 0.000 1.214 537 V CA -0.382 61.878 62.300 -0.067 0.000 1.053 537 V CB 1.121 32.899 31.823 -0.076 0.000 1.069 537 V HN 0.495 nan 8.190 nan 0.000 0.441 538 A N 0.863 123.659 122.820 -0.040 0.000 1.929 538 A HA 0.213 4.523 4.320 -0.015 0.000 0.216 538 A C 0.914 178.480 177.584 -0.030 0.000 1.176 538 A CA 1.638 53.659 52.037 -0.027 0.000 0.628 538 A CB -0.638 18.352 19.000 -0.017 0.000 0.816 538 A HN 1.078 nan 8.150 nan 0.000 0.444 539 N N -1.566 117.111 118.700 -0.038 0.000 2.452 539 N HA 0.434 5.165 4.740 -0.015 0.000 0.277 539 N C -2.370 173.114 175.510 -0.043 0.000 1.078 539 N CA -0.561 52.468 53.050 -0.035 0.000 0.947 539 N CB 1.236 39.709 38.487 -0.023 0.000 1.655 539 N HN 0.107 nan 8.380 nan 0.000 0.490 540 L N 3.020 124.215 121.223 -0.047 0.000 2.381 540 L HA 0.901 5.232 4.340 -0.015 0.000 0.274 540 L C -1.363 175.489 176.870 -0.031 0.000 0.988 540 L CA -0.243 54.569 54.840 -0.046 0.000 0.824 540 L CB 1.456 43.473 42.059 -0.069 0.000 1.263 540 L HN 0.704 nan 8.230 nan 0.000 0.410 541 A N 3.605 126.411 122.820 -0.024 0.000 2.589 541 A HA 0.803 5.114 4.320 -0.015 0.000 0.296 541 A C -1.580 175.995 177.584 -0.014 0.000 1.062 541 A CA -0.646 51.381 52.037 -0.017 0.000 0.686 541 A CB 1.501 20.492 19.000 -0.015 0.000 1.282 541 A HN 0.481 nan 8.150 nan 0.000 0.404 542 E N 2.082 122.274 120.200 -0.012 0.000 2.376 542 E HA 0.225 4.565 4.350 -0.015 0.000 0.236 542 E C -0.218 176.377 176.600 -0.010 0.000 0.962 542 E CA -0.478 55.916 56.400 -0.010 0.000 0.768 542 E CB 0.917 30.611 29.700 -0.010 0.000 1.236 542 E HN 0.659 nan 8.360 nan 0.000 0.431 543 E N 0.734 120.929 120.200 -0.009 0.000 2.216 543 E HA -0.031 4.310 4.350 -0.015 0.000 0.192 543 E C 1.059 177.654 176.600 -0.007 0.000 0.988 543 E CA 0.613 57.008 56.400 -0.008 0.000 0.834 543 E CB 0.362 30.057 29.700 -0.008 0.000 0.772 543 E HN 0.437 nan 8.360 nan 0.000 0.479 544 G N 1.054 109.850 108.800 -0.007 0.000 4.144 544 G HA2 0.345 4.296 3.960 -0.015 0.000 0.297 544 G HA3 0.345 4.296 3.960 -0.015 0.000 0.297 544 G C 0.279 175.175 174.900 -0.005 0.000 1.090 544 G CA -0.358 44.739 45.100 -0.006 0.000 0.870 544 G HN -0.051 nan 8.290 nan 0.000 0.532 545 L N 0.444 121.664 121.223 -0.006 0.000 2.453 545 L HA 0.547 4.878 4.340 -0.015 0.000 0.261 545 L C 1.424 178.291 176.870 -0.005 0.000 1.179 545 L CA -0.532 54.305 54.840 -0.005 0.000 0.813 545 L CB 0.853 42.908 42.059 -0.006 0.000 1.110 545 L HN 0.205 nan 8.230 nan 0.000 0.466 546 G N 0.373 109.170 108.800 -0.004 0.000 2.531 546 G HA2 0.128 4.079 3.960 -0.015 0.000 0.253 546 G HA3 0.128 4.079 3.960 -0.015 0.000 0.253 546 G C -0.115 174.782 174.900 -0.005 0.000 1.439 546 G CA -0.761 44.337 45.100 -0.004 0.000 1.056 546 G HN 0.630 nan 8.290 nan 0.000 0.555 547 N N -0.287 118.411 118.700 -0.004 0.000 2.407 547 N HA 0.088 4.819 4.740 -0.015 0.000 0.250 547 N C -0.398 175.109 175.510 -0.005 0.000 1.236 547 N CA 0.591 53.638 53.050 -0.005 0.000 0.879 547 N CB 1.120 39.605 38.487 -0.004 0.000 1.088 547 N HN 0.212 nan 8.380 nan 0.000 0.450 548 I N 1.079 121.644 120.570 -0.008 0.000 2.603 548 I HA 0.382 4.542 4.170 -0.015 0.000 0.300 548 I C 0.343 176.455 176.117 -0.009 0.000 1.017 548 I CA -0.746 60.549 61.300 -0.008 0.000 1.098 548 I CB 2.118 40.111 38.000 -0.013 0.000 1.279 548 I HN 0.258 nan 8.210 nan 0.000 0.437 549 R N 4.332 124.829 120.500 -0.005 0.000 2.575 549 R HA 0.755 5.086 4.340 -0.015 0.000 0.293 549 R C -1.404 174.894 176.300 -0.004 0.000 0.983 549 R CA -0.597 55.498 56.100 -0.008 0.000 0.887 549 R CB 1.851 32.150 30.300 -0.002 0.000 1.184 549 R HN 0.729 nan 8.270 nan 0.000 0.445 550 A N 4.765 127.574 122.820 -0.018 0.000 2.260 550 A HA 0.341 4.652 4.320 -0.015 0.000 0.312 550 A C -0.774 176.797 177.584 -0.022 0.000 1.321 550 A CA -0.707 51.320 52.037 -0.016 0.000 0.928 550 A CB 0.315 19.290 19.000 -0.042 0.000 1.158 550 A HN 0.798 nan 8.150 nan 0.000 0.542 551 N N 1.844 120.553 118.700 0.015 0.000 2.425 551 N HA 0.262 4.993 4.740 -0.015 0.000 0.268 551 N C -0.899 174.595 175.510 -0.026 0.000 0.991 551 N CA 0.005 53.039 53.050 -0.027 0.000 0.931 551 N CB 1.810 40.356 38.487 0.099 0.000 1.130 551 N HN 0.502 nan 8.380 nan 0.000 0.493 552 S N 2.610 118.195 115.700 -0.192 0.000 2.454 552 S HA 0.640 5.101 4.470 -0.015 0.000 0.306 552 S C -1.125 173.312 174.600 -0.272 0.000 1.100 552 S CA -0.571 57.589 58.200 -0.066 0.000 1.087 552 S CB 0.174 63.368 63.200 -0.010 0.000 1.019 552 S HN 0.307 nan 8.310 nan 0.000 0.480 553 F N 2.064 122.095 119.950 0.135 0.000 2.532 553 F HA 0.634 5.152 4.527 -0.015 0.000 0.321 553 F C 1.314 177.131 175.800 0.028 0.000 1.089 553 F CA -0.137 57.906 58.000 0.071 0.000 0.926 553 F CB 1.956 40.978 39.000 0.036 0.000 1.168 553 F HN 0.820 nan 8.300 nan 0.000 0.459 554 G N 1.186 110.038 108.800 0.087 0.000 2.148 554 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.254 554 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.254 554 G C -0.774 173.876 174.900 -0.416 0.000 0.981 554 G CA -0.075 44.926 45.100 -0.166 0.000 0.670 554 G HN 0.563 nan 8.290 nan 0.000 0.528 555 Y N -1.170 119.154 120.300 0.039 0.000 2.581 555 Y HA 0.547 5.087 4.550 -0.016 0.000 0.345 555 Y C 0.397 176.299 175.900 0.003 0.000 1.036 555 Y CA -1.142 56.972 58.100 0.024 0.000 1.042 555 Y CB 1.324 39.801 38.460 0.028 0.000 1.289 555 Y HN -0.058 nan 8.280 nan 0.000 0.471 556 D N 0.273 120.788 120.400 0.192 0.000 2.328 556 D HA 0.148 4.779 4.640 -0.015 0.000 0.226 556 D C -0.516 175.833 176.300 0.082 0.000 1.066 556 D CA 0.587 54.650 54.000 0.106 0.000 0.861 556 D CB 0.294 41.150 40.800 0.094 0.000 0.912 556 D HN 0.321 nan 8.370 nan 0.000 0.521 557 S N -0.607 115.140 115.700 0.078 0.000 2.588 557 S HA 0.804 5.265 4.470 -0.015 0.000 0.275 557 S C -0.759 173.801 174.600 -0.067 0.000 1.130 557 S CA -0.952 57.212 58.200 -0.059 0.000 0.855 557 S CB 2.509 65.640 63.200 -0.115 0.000 1.116 557 S HN 0.090 nan 8.310 nan 0.000 0.472 558 A N 0.646 123.390 122.820 -0.128 0.000 2.356 558 A HA 0.972 5.283 4.320 -0.015 0.000 0.323 558 A C -0.701 176.818 177.584 -0.108 0.000 1.119 558 A CA -0.761 51.214 52.037 -0.105 0.000 0.790 558 A CB 1.338 20.276 19.000 -0.105 0.000 1.273 558 A HN 1.343 nan 8.150 nan 0.000 0.452 559 A N 1.245 123.986 122.820 -0.131 0.000 2.455 559 A HA 0.731 5.041 4.320 -0.015 0.000 0.300 559 A C -1.109 176.341 177.584 -0.223 0.000 1.040 559 A CA -0.311 51.583 52.037 -0.239 0.000 0.697 559 A CB 0.897 19.750 19.000 -0.244 0.000 1.265 559 A HN 0.737 nan 8.150 nan 0.000 0.407 560 I N 2.501 122.905 120.570 -0.277 0.000 2.420 560 I HA 0.294 4.455 4.170 -0.015 0.000 0.282 560 I C -0.249 175.721 176.117 -0.244 0.000 1.019 560 I CA -0.294 60.886 61.300 -0.200 0.000 1.130 560 I CB 1.644 39.558 38.000 -0.144 0.000 1.262 560 I HN 0.599 nan 8.210 nan 0.000 0.454 561 K N 6.084 126.364 120.400 -0.200 0.000 2.156 561 K HA 0.781 5.091 4.320 -0.015 0.000 0.250 561 K C -1.174 175.358 176.600 -0.112 0.000 0.955 561 K CA -0.855 55.318 56.287 -0.189 0.000 0.855 561 K CB 2.326 34.725 32.500 -0.167 0.000 1.101 561 K HN 0.303 nan 8.250 nan 0.000 0.434 562 L N 1.467 122.633 121.223 -0.096 0.000 2.365 562 L HA 0.538 4.868 4.340 -0.015 0.000 0.273 562 L C -0.468 176.373 176.870 -0.049 0.000 1.000 562 L CA -0.516 54.289 54.840 -0.057 0.000 0.819 562 L CB 1.802 43.829 42.059 -0.052 0.000 1.284 562 L HN 0.489 nan 8.230 nan 0.000 0.418 563 R N 3.073 123.560 120.500 -0.022 0.000 2.502 563 R HA 0.606 4.937 4.340 -0.015 0.000 0.298 563 R C -1.492 174.809 176.300 0.002 0.000 1.018 563 R CA -0.473 55.596 56.100 -0.052 0.000 0.899 563 R CB 1.137 31.381 30.300 -0.093 0.000 1.181 563 R HN 0.644 nan 8.270 nan 0.000 0.444 564 I N 5.313 125.862 120.570 -0.035 0.000 2.287 564 I HA 0.133 4.294 4.170 -0.015 0.000 0.290 564 I C 1.342 177.453 176.117 -0.010 0.000 1.069 564 I CA -0.536 60.773 61.300 0.015 0.000 1.237 564 I CB 1.042 39.041 38.000 -0.002 0.000 1.418 564 I HN 0.664 nan 8.210 nan 0.000 0.481 565 H N 4.788 123.853 119.070 -0.009 0.000 2.456 565 H HA -0.141 4.406 4.556 -0.015 0.000 0.296 565 H C 2.020 177.346 175.328 -0.004 0.000 1.079 565 H CA 1.258 57.303 56.048 -0.006 0.000 1.322 565 H CB 0.399 30.159 29.762 -0.004 0.000 1.388 565 H HN 0.570 nan 8.280 nan 0.000 0.538 566 K N 0.881 121.334 120.400 0.088 0.000 2.097 566 K HA -0.144 4.167 4.320 -0.015 0.000 0.206 566 K C 2.167 178.776 176.600 0.014 0.000 1.049 566 K CA 0.786 57.100 56.287 0.045 0.000 0.933 566 K CB -0.002 32.519 32.500 0.035 0.000 0.717 566 K HN 0.070 nan 8.250 nan 0.000 0.442 567 L N -0.193 121.028 121.223 -0.004 0.000 2.023 567 L HA 0.054 4.385 4.340 -0.015 0.000 0.205 567 L C 0.333 177.180 176.870 -0.037 0.000 1.073 567 L CA 1.370 56.197 54.840 -0.022 0.000 0.745 567 L CB 0.198 42.239 42.059 -0.030 0.000 0.900 567 L HN 0.109 nan 8.230 nan 0.000 0.435 568 S N -1.962 113.694 115.700 -0.073 0.000 2.563 568 S HA 0.282 4.743 4.470 -0.015 0.000 0.279 568 S C 0.140 174.618 174.600 -0.202 0.000 1.155 568 S CA -0.737 57.406 58.200 -0.096 0.000 0.928 568 S CB 0.968 64.116 63.200 -0.086 0.000 1.107 568 S HN 0.247 nan 8.310 nan 0.000 0.462 569 K N 1.688 121.992 120.400 -0.160 0.000 2.418 569 K HA 0.037 4.348 4.320 -0.015 0.000 0.195 569 K C 1.446 177.928 176.600 -0.196 0.000 1.035 569 K CA 1.298 57.441 56.287 -0.239 0.000 1.003 569 K CB 0.044 32.557 32.500 0.022 0.000 0.793 569 K HN 0.780 nan 8.250 nan 0.000 0.494 570 T N -2.188 112.292 114.554 -0.123 0.000 2.971 570 T HA 0.255 4.596 4.350 -0.015 0.000 0.252 570 T C 0.524 175.182 174.700 -0.071 0.000 1.022 570 T CA -0.293 61.764 62.100 -0.071 0.000 0.980 570 T CB 0.167 69.013 68.868 -0.035 0.000 1.044 570 T HN -0.109 nan 8.240 nan 0.000 0.501 571 L N 2.182 123.350 121.223 -0.091 0.000 2.362 571 L HA 0.542 4.873 4.340 -0.015 0.000 0.275 571 L C -0.932 175.887 176.870 -0.085 0.000 0.998 571 L CA -1.184 53.616 54.840 -0.067 0.000 0.820 571 L CB 1.847 43.876 42.059 -0.050 0.000 1.270 571 L HN 0.029 nan 8.230 nan 0.000 0.415 572 D N 0.886 121.249 120.400 -0.062 0.000 2.389 572 D HA 0.048 4.679 4.640 -0.015 0.000 0.247 572 D C 0.907 177.175 176.300 -0.053 0.000 1.128 572 D CA 0.168 54.130 54.000 -0.064 0.000 0.884 572 D CB 1.758 42.526 40.800 -0.053 0.000 1.194 572 D HN 0.635 nan 8.370 nan 0.000 0.441 573 S N 0.836 116.502 115.700 -0.057 0.000 2.503 573 S HA 0.298 4.758 4.470 -0.015 0.000 0.217 573 S C 0.856 175.432 174.600 -0.040 0.000 0.999 573 S CA 0.038 58.211 58.200 -0.046 0.000 0.914 573 S CB 0.675 63.848 63.200 -0.046 0.000 0.782 573 S HN 0.610 nan 8.310 nan 0.000 0.520 574 G N -0.425 108.345 108.800 -0.050 0.000 2.576 574 G HA2 0.673 4.624 3.960 -0.015 0.000 0.290 574 G HA3 0.673 4.624 3.960 -0.015 0.000 0.290 574 G C -1.736 173.104 174.900 -0.101 0.000 1.442 574 G CA -0.260 44.809 45.100 -0.053 0.000 0.792 574 G HN 0.833 nan 8.290 nan 0.000 0.491 575 A N -0.707 122.036 122.820 -0.129 0.000 2.612 575 A HA 0.784 5.094 4.320 -0.015 0.000 0.293 575 A C -1.979 175.452 177.584 -0.254 0.000 1.075 575 A CA -0.614 51.246 52.037 -0.295 0.000 0.680 575 A CB 1.953 20.598 19.000 -0.591 0.000 1.279 575 A HN 1.959 nan 8.150 nan 0.000 0.411 576 L N 1.405 122.436 121.223 -0.321 0.000 2.294 576 L HA 0.781 5.112 4.340 -0.015 0.000 0.283 576 L C -1.770 174.912 176.870 -0.314 0.000 1.015 576 L CA -0.262 54.451 54.840 -0.211 0.000 0.831 576 L CB 0.357 42.333 42.059 -0.139 0.000 1.217 576 L HN 0.600 nan 8.230 nan 0.000 0.420 577 Y N 2.221 122.434 120.300 -0.145 0.000 2.549 577 Y HA 0.694 5.235 4.550 -0.015 0.000 0.339 577 Y C 0.281 175.958 175.900 -0.371 0.000 1.053 577 Y CA -0.478 57.429 58.100 -0.321 0.000 1.105 577 Y CB 2.307 40.475 38.460 -0.486 0.000 1.258 577 Y HN 0.586 nan 8.280 nan 0.000 0.478 578 S N 1.881 117.410 115.700 -0.285 0.000 2.519 578 S HA 0.512 4.973 4.470 -0.015 0.000 0.309 578 S C -1.621 172.675 174.600 -0.507 0.000 1.100 578 S CA -0.594 57.419 58.200 -0.311 0.000 1.059 578 S CB 0.207 63.310 63.200 -0.161 0.000 1.008 578 S HN 0.657 nan 8.310 nan 0.000 0.478 579 H N 3.646 122.488 119.070 -0.380 0.000 2.600 579 H HA 0.421 4.968 4.556 -0.015 0.000 0.357 579 H C -0.129 175.073 175.328 -0.210 0.000 1.106 579 H CA -0.604 55.206 56.048 -0.397 0.000 1.193 579 H CB 1.325 30.608 29.762 -0.798 0.000 1.594 579 H HN 0.560 nan 8.280 nan 0.000 0.526 580 I N 2.523 123.121 120.570 0.047 0.000 2.710 580 I HA -0.138 4.023 4.170 -0.015 0.000 0.286 580 I C 0.497 176.695 176.117 0.135 0.000 1.181 580 I CA 0.297 61.637 61.300 0.067 0.000 1.430 580 I CB 0.146 38.175 38.000 0.049 0.000 1.367 580 I HN 0.332 nan 8.210 nan 0.000 0.577 581 N N 5.770 124.543 118.700 0.123 0.000 2.408 581 N HA 0.262 4.992 4.740 -0.015 0.000 0.257 581 N C 0.582 176.115 175.510 0.039 0.000 1.064 581 N CA 0.618 53.725 53.050 0.095 0.000 0.952 581 N CB 1.424 39.949 38.487 0.063 0.000 1.093 581 N HN 0.953 nan 8.380 nan 0.000 0.490 582 G N 2.211 111.026 108.800 0.025 0.000 2.574 582 G HA2 -0.278 3.672 3.960 -0.015 0.000 0.286 582 G HA3 -0.278 3.672 3.960 -0.015 0.000 0.286 582 G C 0.387 175.297 174.900 0.017 0.000 1.212 582 G CA -0.071 45.034 45.100 0.009 0.000 0.979 582 G HN 0.762 nan 8.290 nan 0.000 0.557 583 G N -0.689 108.116 108.800 0.009 0.000 2.594 583 G HA2 0.591 4.542 3.960 -0.015 0.000 0.243 583 G HA3 0.591 4.542 3.960 -0.015 0.000 0.243 583 G C 1.312 176.219 174.900 0.012 0.000 1.229 583 G CA 1.145 46.251 45.100 0.010 0.000 0.843 583 G HN 1.951 nan 8.290 nan 0.000 0.578 584 A N 0.409 123.235 122.820 0.010 0.000 2.125 584 A HA 0.143 4.454 4.320 -0.015 0.000 0.219 584 A C 2.125 179.712 177.584 0.005 0.000 1.156 584 A CA 1.800 53.842 52.037 0.008 0.000 0.671 584 A CB -0.131 18.873 19.000 0.006 0.000 0.794 584 A HN 1.135 nan 8.150 nan 0.000 0.459 585 G N -0.645 108.158 108.800 0.005 0.000 3.502 585 G HA2 0.243 4.194 3.960 -0.015 0.000 0.267 585 G HA3 0.243 4.194 3.960 -0.015 0.000 0.267 585 G C 1.264 176.166 174.900 0.004 0.000 1.090 585 G CA 0.864 45.966 45.100 0.003 0.000 0.795 585 G HN 0.643 nan 8.290 nan 0.000 0.535 586 S N -0.396 115.308 115.700 0.006 0.000 2.453 586 S HA 0.212 4.673 4.470 -0.015 0.000 0.231 586 S C 2.123 176.728 174.600 0.007 0.000 1.005 586 S CA 1.127 59.331 58.200 0.006 0.000 0.949 586 S CB -0.278 62.928 63.200 0.010 0.000 0.774 586 S HN 1.398 nan 8.310 nan 0.000 0.510 587 G N 0.314 109.118 108.800 0.007 0.000 2.166 587 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.260 587 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.260 587 G C 0.047 174.954 174.900 0.012 0.000 0.986 587 G CA 0.503 45.607 45.100 0.006 0.000 0.683 587 G HN 1.132 nan 8.290 nan 0.000 0.527 588 S N -0.901 114.810 115.700 0.019 0.000 2.541 588 S HA 0.935 5.395 4.470 -0.015 0.000 0.280 588 S C -0.154 174.477 174.600 0.051 0.000 1.112 588 S CA 0.747 58.966 58.200 0.032 0.000 0.925 588 S CB 1.811 65.028 63.200 0.029 0.000 1.067 588 S HN 1.910 nan 8.310 nan 0.000 0.479 589 A N 2.412 125.274 122.820 0.069 0.000 2.566 589 A HA 0.827 5.137 4.320 -0.015 0.000 0.292 589 A C -1.710 175.980 177.584 0.177 0.000 1.112 589 A CA -0.755 51.337 52.037 0.092 0.000 0.707 589 A CB 1.043 20.054 19.000 0.019 0.000 1.302 589 A HN 1.308 nan 8.150 nan 0.000 0.409 590 Y N -0.850 119.506 120.300 0.094 0.000 2.429 590 Y HA 0.807 5.348 4.550 -0.015 0.000 0.342 590 Y C -0.207 175.777 175.900 0.141 0.000 1.004 590 Y CA -0.830 57.342 58.100 0.120 0.000 1.075 590 Y CB 1.353 39.909 38.460 0.160 0.000 1.214 590 Y HN 0.438 nan 8.280 nan 0.000 0.455 591 T N 4.490 119.169 114.554 0.209 0.000 2.829 591 T HA 0.361 4.701 4.350 -0.015 0.000 0.282 591 T C -1.120 173.704 174.700 0.207 0.000 0.990 591 T CA -0.672 61.495 62.100 0.111 0.000 1.028 591 T CB 1.148 70.060 68.868 0.073 0.000 0.951 591 T HN 0.750 nan 8.240 nan 0.000 0.460 592 Q N 2.472 122.380 119.800 0.180 0.000 2.305 592 Q HA 0.596 4.927 4.340 -0.015 0.000 0.271 592 Q C -2.002 174.104 176.000 0.176 0.000 1.046 592 Q CA -0.881 55.069 55.803 0.246 0.000 0.798 592 Q CB 1.642 30.607 28.738 0.378 0.000 1.286 592 Q HN 0.449 nan 8.270 nan 0.000 0.435 593 L N 3.757 125.053 121.223 0.122 0.000 2.305 593 L HA 0.621 4.952 4.340 -0.015 0.000 0.284 593 L C -0.772 176.138 176.870 0.067 0.000 1.013 593 L CA 0.115 54.993 54.840 0.064 0.000 0.819 593 L CB 1.764 43.842 42.059 0.032 0.000 1.227 593 L HN 0.787 nan 8.230 nan 0.000 0.417 594 T N 2.117 116.707 114.554 0.059 0.000 2.930 594 T HA 0.984 5.325 4.350 -0.015 0.000 0.290 594 T C -0.657 174.051 174.700 0.014 0.000 1.052 594 T CA -0.348 61.788 62.100 0.061 0.000 1.017 594 T CB 1.913 70.864 68.868 0.137 0.000 1.137 594 T HN 0.914 nan 8.240 nan 0.000 0.511 595 A N 1.610 124.432 122.820 0.004 0.000 2.486 595 A HA 0.727 5.038 4.320 -0.015 0.000 0.300 595 A C -0.709 176.864 177.584 -0.018 0.000 1.048 595 A CA -0.974 51.053 52.037 -0.016 0.000 0.696 595 A CB 1.200 20.181 19.000 -0.031 0.000 1.278 595 A HN 1.119 nan 8.150 nan 0.000 0.405 596 I N 1.380 121.936 120.570 -0.023 0.000 2.575 596 I HA 0.483 4.644 4.170 -0.015 0.000 0.285 596 I C 0.244 176.340 176.117 -0.035 0.000 1.085 596 I CA 0.479 61.765 61.300 -0.025 0.000 1.403 596 I CB 1.075 39.059 38.000 -0.027 0.000 1.409 596 I HN 0.615 nan 8.210 nan 0.000 0.557 597 S N 4.157 119.836 115.700 -0.035 0.000 2.536 597 S HA 0.563 5.024 4.470 -0.015 0.000 0.271 597 S C 0.132 174.712 174.600 -0.033 0.000 1.134 597 S CA 0.097 58.272 58.200 -0.041 0.000 0.897 597 S CB 1.411 64.579 63.200 -0.052 0.000 1.094 597 S HN 1.235 nan 8.310 nan 0.000 0.473 598 G N 2.409 111.192 108.800 -0.030 0.000 2.321 598 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.287 598 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.287 598 G C 0.531 175.419 174.900 -0.020 0.000 1.018 598 G CA 0.842 45.928 45.100 -0.022 0.000 0.855 598 G HN 1.794 nan 8.290 nan 0.000 0.507 599 S N -2.448 113.239 115.700 -0.022 0.000 3.476 599 S HA -0.222 4.238 4.470 -0.015 0.000 0.309 599 S C 0.804 175.393 174.600 -0.018 0.000 1.222 599 S CA 1.492 59.679 58.200 -0.021 0.000 0.922 599 S CB -1.398 61.792 63.200 -0.018 0.000 1.023 599 S HN 1.469 nan 8.310 nan 0.000 0.591 600 T N 3.041 117.584 114.554 -0.019 0.000 2.801 600 T HA 0.439 4.780 4.350 -0.015 0.000 0.306 600 T C -2.423 172.271 174.700 -0.010 0.000 1.020 600 T CA -1.255 60.836 62.100 -0.015 0.000 0.948 600 T CB 1.288 70.145 68.868 -0.019 0.000 0.962 600 T HN -0.049 nan 8.240 nan 0.000 0.465 601 P HA 0.129 nan 4.420 nan 0.000 0.267 601 P C 0.153 177.469 177.300 0.028 0.000 1.200 601 P CA 0.293 63.400 63.100 0.012 0.000 0.772 601 P CB 0.298 32.012 31.700 0.022 0.000 0.855 602 D N 0.158 120.585 120.400 0.046 0.000 3.041 602 D HA -0.216 4.414 4.640 -0.015 0.000 0.220 602 D C 1.105 177.417 176.300 0.020 0.000 1.157 602 D CA 1.339 55.381 54.000 0.071 0.000 0.876 602 D CB -1.533 39.339 40.800 0.120 0.000 1.107 602 D HN 0.451 nan 8.370 nan 0.000 0.422 603 A N -0.516 122.301 122.820 -0.005 0.000 1.933 603 A HA 0.101 4.412 4.320 -0.015 0.000 0.218 603 A C 1.191 178.749 177.584 -0.045 0.000 1.175 603 A CA 1.229 53.249 52.037 -0.030 0.000 0.628 603 A CB 0.487 19.466 19.000 -0.035 0.000 0.814 603 A HN 0.201 nan 8.150 nan 0.000 0.444 604 V N 0.601 120.493 119.914 -0.037 0.000 2.540 604 V HA 0.596 4.707 4.120 -0.015 0.000 0.302 604 V C -0.337 175.741 176.094 -0.026 0.000 1.035 604 V CA 0.075 62.344 62.300 -0.052 0.000 0.873 604 V CB 1.385 33.172 31.823 -0.061 0.000 0.992 604 V HN 0.579 nan 8.190 nan 0.000 0.428 605 S N 4.556 120.237 115.700 -0.032 0.000 2.550 605 S HA 0.780 5.241 4.470 -0.015 0.000 0.270 605 S C -1.314 173.284 174.600 -0.002 0.000 1.145 605 S CA -0.763 57.440 58.200 0.005 0.000 0.852 605 S CB 1.910 65.136 63.200 0.043 0.000 1.119 605 S HN 0.772 nan 8.310 nan 0.000 0.465 606 L N 1.340 122.579 121.223 0.026 0.000 2.317 606 L HA 0.786 5.116 4.340 -0.015 0.000 0.281 606 L C -1.230 175.685 176.870 0.075 0.000 1.024 606 L CA -0.508 54.351 54.840 0.032 0.000 0.810 606 L CB 1.345 43.419 42.059 0.026 0.000 1.240 606 L HN 0.847 nan 8.230 nan 0.000 0.427 607 K N 3.434 123.878 120.400 0.074 0.000 2.328 607 K HA 0.710 5.021 4.320 -0.015 0.000 0.246 607 K C -1.512 175.166 176.600 0.129 0.000 0.955 607 K CA -0.589 55.785 56.287 0.145 0.000 0.817 607 K CB 2.570 35.136 32.500 0.110 0.000 1.208 607 K HN 0.310 nan 8.250 nan 0.000 0.432 608 V N 2.811 122.833 119.914 0.181 0.000 2.443 608 V HA 0.294 4.405 4.120 -0.015 0.000 0.293 608 V C -0.205 175.999 176.094 0.183 0.000 1.021 608 V CA -0.701 61.683 62.300 0.141 0.000 0.848 608 V CB 1.089 32.977 31.823 0.108 0.000 0.998 608 V HN 0.907 nan 8.190 nan 0.000 0.424 609 N N 2.639 121.421 118.700 0.135 0.000 2.869 609 N HA -0.211 4.519 4.740 -0.015 0.000 0.249 609 N C 0.191 175.773 175.510 0.121 0.000 1.104 609 N CA 0.890 54.012 53.050 0.120 0.000 0.760 609 N CB -1.427 37.133 38.487 0.121 0.000 1.108 609 N HN 0.967 nan 8.380 nan 0.000 0.555 610 H N 2.151 121.179 119.070 -0.070 0.000 3.034 610 H HA 0.017 4.564 4.556 -0.015 0.000 0.324 610 H C 0.418 175.635 175.328 -0.184 0.000 1.015 610 H CA 1.287 57.120 56.048 -0.358 0.000 1.429 610 H CB 0.475 29.909 29.762 -0.547 0.000 1.429 610 H HN 0.181 nan 8.280 nan 0.000 0.585 611 K N 3.446 123.440 120.400 -0.678 0.000 3.088 611 K HA -0.263 4.048 4.320 -0.015 0.000 0.273 611 K C 0.224 176.725 176.600 -0.165 0.000 1.111 611 K CA 1.261 57.294 56.287 -0.423 0.000 0.803 611 K CB -1.317 30.899 32.500 -0.473 0.000 1.226 611 K HN 0.970 nan 8.250 nan 0.000 0.485 612 D N -1.270 119.081 120.400 -0.082 0.000 2.837 612 D HA -0.221 4.410 4.640 -0.015 0.000 0.230 612 D C 1.017 177.307 176.300 -0.017 0.000 1.152 612 D CA 1.332 55.320 54.000 -0.021 0.000 0.736 612 D CB -1.326 39.464 40.800 -0.016 0.000 1.084 612 D HN 0.594 nan 8.370 nan 0.000 0.429 613 C N -1.121 118.167 119.300 -0.020 0.000 2.500 613 C HA 0.225 4.676 4.460 -0.015 0.000 0.273 613 C C 1.535 176.534 174.990 0.015 0.000 1.428 613 C CA 0.404 59.419 59.018 -0.004 0.000 1.766 613 C CB -0.179 27.562 27.740 0.001 0.000 1.817 613 C HN 0.474 nan 8.230 nan 0.000 0.543 614 R N 0.122 120.637 120.500 0.026 0.000 3.963 614 R HA -0.113 4.217 4.340 -0.015 0.000 0.394 614 R C 0.332 176.655 176.300 0.038 0.000 1.131 614 R CA 1.149 57.269 56.100 0.032 0.000 1.059 614 R CB -2.773 27.542 30.300 0.024 0.000 1.614 614 R HN 0.854 nan 8.270 nan 0.000 0.546 615 G N -0.827 107.999 108.800 0.043 0.000 2.630 615 G HA2 0.777 4.727 3.960 -0.015 0.000 0.296 615 G HA3 0.777 4.727 3.960 -0.015 0.000 0.296 615 G C -1.091 173.842 174.900 0.056 0.000 1.285 615 G CA -0.092 45.036 45.100 0.046 0.000 0.958 615 G HN 0.342 nan 8.290 nan 0.000 0.479 616 A N 0.133 122.986 122.820 0.055 0.000 2.274 616 A HA 0.630 4.941 4.320 -0.015 0.000 0.309 616 A C 0.082 177.698 177.584 0.052 0.000 1.226 616 A CA -0.471 51.601 52.037 0.058 0.000 0.853 616 A CB 0.657 19.691 19.000 0.057 0.000 1.146 616 A HN 0.648 nan 8.150 nan 0.000 0.518 617 E N 3.268 123.491 120.200 0.039 0.000 2.167 617 E HA 0.400 4.741 4.350 -0.015 0.000 0.284 617 E C -0.981 175.635 176.600 0.026 0.000 1.016 617 E CA -0.438 55.974 56.400 0.020 0.000 0.817 617 E CB 0.457 30.136 29.700 -0.035 0.000 1.080 617 E HN 0.504 nan 8.360 nan 0.000 0.397 618 I N 7.043 127.645 120.570 0.054 0.000 2.389 618 I HA 0.305 4.466 4.170 -0.015 0.000 0.288 618 I C -2.026 174.137 176.117 0.077 0.000 0.999 618 I CA -2.545 58.795 61.300 0.068 0.000 1.129 618 I CB 0.970 39.033 38.000 0.104 0.000 1.288 618 I HN 0.522 nan 8.210 nan 0.000 0.444 619 P HA 0.354 nan 4.420 nan 0.000 0.275 619 P C -1.004 176.332 177.300 0.060 0.000 1.227 619 P CA -0.015 63.048 63.100 -0.061 0.000 0.781 619 P CB 0.598 32.245 31.700 -0.088 0.000 0.906 620 F N 0.102 120.073 119.950 0.034 0.000 2.561 620 F HA 0.562 5.080 4.527 -0.015 0.000 0.321 620 F C -0.488 175.382 175.800 0.116 0.000 1.065 620 F CA -1.834 56.226 58.000 0.099 0.000 0.934 620 F CB 0.450 39.537 39.000 0.146 0.000 1.215 620 F HN -0.020 nan 8.300 nan 0.000 0.471 621 V N 3.304 123.479 119.914 0.435 0.000 2.493 621 V HA 0.080 4.191 4.120 -0.015 0.000 0.292 621 V C -1.307 175.075 176.094 0.480 0.000 1.016 621 V CA -0.845 61.667 62.300 0.353 0.000 1.097 621 V CB 0.475 32.544 31.823 0.410 0.000 0.947 621 V HN 0.746 nan 8.190 nan 0.000 0.479 622 P HA 0.082 nan 4.420 nan 0.000 0.242 622 P C 0.019 177.570 177.300 0.418 0.000 1.197 622 P CA 0.749 64.022 63.100 0.289 0.000 0.765 622 P CB 0.618 32.360 31.700 0.071 0.000 0.936 623 D N -1.165 119.482 120.400 0.412 0.000 2.825 623 D HA 0.204 4.835 4.640 -0.015 0.000 0.327 623 D C -0.549 175.931 176.300 0.300 0.000 1.277 623 D CA -0.741 53.466 54.000 0.346 0.000 0.950 623 D CB 1.051 41.985 40.800 0.223 0.000 1.438 623 D HN -0.347 nan 8.370 nan 0.000 0.526 624 I N 1.602 122.260 120.570 0.147 0.000 2.662 624 I HA 0.221 4.382 4.170 -0.015 0.000 0.285 624 I C 0.831 176.743 176.117 -0.341 0.000 1.161 624 I CA -0.219 61.021 61.300 -0.100 0.000 1.415 624 I CB -0.643 37.308 38.000 -0.082 0.000 1.385 624 I HN 0.358 nan 8.210 nan 0.000 0.552 625 A N 6.140 128.470 122.820 -0.817 0.000 2.450 625 A HA 0.367 4.678 4.320 -0.015 0.000 0.255 625 A C 0.712 177.886 177.584 -0.683 0.000 1.096 625 A CA -0.265 51.457 52.037 -0.525 0.000 0.778 625 A CB 0.075 18.874 19.000 -0.335 0.000 1.031 625 A HN 0.746 nan 8.150 nan 0.000 0.494 626 S N 1.599 116.644 115.700 -1.092 0.000 2.585 626 S HA 0.099 4.560 4.470 -0.015 0.000 0.273 626 S C 0.659 174.938 174.600 -0.534 0.000 1.339 626 S CA -0.416 57.279 58.200 -0.841 0.000 1.028 626 S CB 0.704 63.289 63.200 -1.024 0.000 0.906 626 S HN 0.741 nan 8.310 nan 0.000 0.528 627 D N 1.948 122.177 120.400 -0.286 0.000 2.158 627 D HA -0.152 4.479 4.640 -0.015 0.000 0.197 627 D C 1.535 177.799 176.300 -0.059 0.000 0.995 627 D CA 1.406 55.328 54.000 -0.128 0.000 0.846 627 D CB -0.283 40.468 40.800 -0.082 0.000 0.941 627 D HN 0.730 nan 8.370 nan 0.000 0.456 628 D N -0.430 119.929 120.400 -0.067 0.000 2.363 628 D HA -0.139 4.491 4.640 -0.015 0.000 0.220 628 D C 1.606 178.038 176.300 0.221 0.000 0.994 628 D CA 0.088 54.122 54.000 0.058 0.000 0.890 628 D CB -0.598 40.236 40.800 0.057 0.000 0.906 628 D HN 0.115 nan 8.370 nan 0.000 0.530 629 F N 1.044 120.989 119.950 -0.007 0.000 2.293 629 F HA 0.211 4.729 4.527 -0.015 0.000 0.300 629 F C 1.349 177.156 175.800 0.013 0.000 1.086 629 F CA -0.411 57.589 58.000 0.001 0.000 1.375 629 F CB -0.577 38.420 39.000 -0.005 0.000 1.045 629 F HN 0.018 nan 8.300 nan 0.000 0.516 630 I N 0.129 120.824 120.570 0.208 0.000 2.396 630 I HA 0.073 4.234 4.170 -0.015 0.000 0.292 630 I C 1.151 177.321 176.117 0.090 0.000 0.999 630 I CA -0.062 61.317 61.300 0.131 0.000 1.310 630 I CB 1.167 39.241 38.000 0.123 0.000 1.404 630 I HN -0.070 nan 8.210 nan 0.000 0.496 631 K N 4.349 124.786 120.400 0.063 0.000 2.161 631 K HA 0.124 4.435 4.320 -0.015 0.000 0.205 631 K C -0.181 176.442 176.600 0.038 0.000 1.035 631 K CA 0.351 56.664 56.287 0.045 0.000 0.970 631 K CB 0.291 32.807 32.500 0.028 0.000 0.866 631 K HN 0.604 nan 8.250 nan 0.000 0.461 632 D N 0.627 121.048 120.400 0.035 0.000 2.228 632 D HA 0.187 4.818 4.640 -0.015 0.000 0.247 632 D C -0.744 175.581 176.300 0.041 0.000 0.995 632 D CA -0.248 53.771 54.000 0.032 0.000 0.903 632 D CB 2.105 42.918 40.800 0.022 0.000 1.205 632 D HN 0.033 nan 8.370 nan 0.000 0.459 633 S N -0.129 115.594 115.700 0.038 0.000 2.584 633 S HA 0.104 4.565 4.470 -0.015 0.000 0.270 633 S C 0.468 175.097 174.600 0.049 0.000 1.346 633 S CA -0.279 57.947 58.200 0.044 0.000 1.018 633 S CB 0.607 63.828 63.200 0.035 0.000 0.899 633 S HN 0.497 nan 8.310 nan 0.000 0.542 634 S N -0.356 115.380 115.700 0.060 0.000 3.614 634 S HA -0.161 4.299 4.470 -0.015 0.000 0.360 634 S C -0.127 174.529 174.600 0.093 0.000 1.023 634 S CA 0.416 58.660 58.200 0.073 0.000 1.114 634 S CB -1.935 61.299 63.200 0.057 0.000 0.907 634 S HN 0.722 nan 8.310 nan 0.000 0.470 635 C N 0.885 120.249 119.300 0.107 0.000 2.898 635 C HA 0.911 5.362 4.460 -0.015 0.000 0.304 635 C C -0.121 174.986 174.990 0.194 0.000 1.237 635 C CA -1.114 57.965 59.018 0.103 0.000 1.529 635 C CB 1.320 29.080 27.740 0.034 0.000 2.021 635 C HN 0.651 nan 8.230 nan 0.000 0.474 636 F N 1.098 121.085 119.950 0.062 0.000 2.577 636 F HA 0.900 5.417 4.527 -0.015 0.000 0.318 636 F C -1.319 174.542 175.800 0.102 0.000 1.065 636 F CA -1.308 56.739 58.000 0.078 0.000 0.929 636 F CB 1.068 40.106 39.000 0.062 0.000 1.237 636 F HN 0.376 nan 8.300 nan 0.000 0.468 637 L N 5.253 126.643 121.223 0.278 0.000 2.372 637 L HA 0.639 4.969 4.340 -0.015 0.000 0.273 637 L C -2.738 174.364 176.870 0.386 0.000 0.989 637 L CA -2.585 52.384 54.840 0.215 0.000 0.841 637 L CB 1.638 43.832 42.059 0.225 0.000 1.225 637 L HN 0.453 nan 8.230 nan 0.000 0.414 638 P HA 0.279 nan 4.420 nan 0.000 0.275 638 P C -1.775 175.785 177.300 0.433 0.000 1.227 638 P CA 0.149 63.453 63.100 0.340 0.000 0.781 638 P CB 0.713 32.599 31.700 0.311 0.000 0.906 639 Y N -0.442 119.998 120.300 0.233 0.000 2.625 639 Y HA 0.565 5.106 4.550 -0.015 0.000 0.338 639 Y C -1.581 174.468 175.900 0.249 0.000 1.123 639 Y CA -1.578 56.705 58.100 0.305 0.000 1.046 639 Y CB 1.090 39.707 38.460 0.262 0.000 1.299 639 Y HN 0.432 nan 8.280 nan 0.000 0.464 640 W N 3.544 125.040 121.300 0.327 0.000 2.361 640 W HA 0.443 5.093 4.660 -0.015 0.000 0.309 640 W C -1.123 175.498 176.519 0.170 0.000 1.122 640 W CA -0.490 56.928 57.345 0.121 0.000 1.208 640 W CB 1.758 31.406 29.460 0.313 0.000 1.246 640 W HN 0.897 nan 8.180 nan 0.000 0.490 641 E N 4.472 124.278 120.200 -0.657 0.000 2.121 641 E HA 0.019 4.359 4.350 -0.015 0.000 0.255 641 E C 0.473 176.528 176.600 -0.909 0.000 0.906 641 E CA -0.140 55.937 56.400 -0.539 0.000 0.745 641 E CB 0.481 29.961 29.700 -0.368 0.000 1.155 641 E HN 0.547 nan 8.360 nan 0.000 0.424 642 N N 3.731 122.061 118.700 -0.617 0.000 2.309 642 N HA -0.193 4.537 4.740 -0.015 0.000 0.182 642 N C 1.389 176.791 175.510 -0.180 0.000 1.018 642 N CA 1.684 54.540 53.050 -0.324 0.000 0.876 642 N CB -0.021 38.566 38.487 0.167 0.000 0.972 642 N HN 0.705 nan 8.380 nan 0.000 0.434 643 N N -1.473 117.130 118.700 -0.161 0.000 2.512 643 N HA -0.088 4.643 4.740 -0.015 0.000 0.183 643 N C 0.525 175.963 175.510 -0.121 0.000 1.073 643 N CA 1.054 54.046 53.050 -0.096 0.000 0.911 643 N CB 0.035 38.484 38.487 -0.063 0.000 0.964 643 N HN 0.178 nan 8.380 nan 0.000 0.447 644 S N -2.012 113.565 115.700 -0.206 0.000 2.787 644 S HA 0.109 4.569 4.470 -0.015 0.000 0.255 644 S C 0.108 174.572 174.600 -0.226 0.000 1.051 644 S CA -0.168 57.922 58.200 -0.184 0.000 1.124 644 S CB 0.007 63.099 63.200 -0.179 0.000 1.104 644 S HN 0.197 nan 8.310 nan 0.000 0.623 645 T N 1.132 115.489 114.554 -0.327 0.000 3.803 645 T HA -0.151 4.190 4.350 -0.015 0.000 0.376 645 T C -0.250 174.196 174.700 -0.424 0.000 0.761 645 T CA 1.075 62.985 62.100 -0.316 0.000 1.962 645 T CB -2.287 66.590 68.868 0.016 0.000 1.780 645 T HN 0.733 nan 8.240 nan 0.000 0.771 646 S N -0.010 115.224 115.700 -0.777 0.000 2.526 646 S HA 0.757 5.218 4.470 -0.015 0.000 0.293 646 S C -0.162 174.066 174.600 -0.620 0.000 1.092 646 S CA -1.029 56.864 58.200 -0.511 0.000 0.980 646 S CB 1.070 64.052 63.200 -0.363 0.000 1.048 646 S HN 0.455 nan 8.310 nan 0.000 0.483 647 L N 4.355 125.405 121.223 -0.287 0.000 2.326 647 L HA 0.539 4.870 4.340 -0.015 0.000 0.278 647 L C 0.177 176.844 176.870 -0.338 0.000 1.092 647 L CA -0.586 54.098 54.840 -0.261 0.000 0.810 647 L CB 0.832 42.781 42.059 -0.183 0.000 1.153 647 L HN 0.528 nan 8.230 nan 0.000 0.439 648 K N 2.278 122.364 120.400 -0.523 0.000 2.258 648 K HA 0.814 5.124 4.320 -0.015 0.000 0.236 648 K C -0.867 175.424 176.600 -0.514 0.000 1.008 648 K CA -0.774 55.120 56.287 -0.654 0.000 0.869 648 K CB 2.091 33.889 32.500 -1.170 0.000 1.171 648 K HN 0.551 nan 8.250 nan 0.000 0.447 649 A N 1.467 124.126 122.820 -0.269 0.000 2.335 649 A HA 0.446 4.757 4.320 -0.015 0.000 0.304 649 A C -1.202 176.511 177.584 0.215 0.000 1.118 649 A CA -0.691 51.376 52.037 0.050 0.000 0.757 649 A CB 0.661 19.663 19.000 0.004 0.000 1.188 649 A HN 0.497 nan 8.150 nan 0.000 0.460 650 L N 4.019 125.504 121.223 0.436 0.000 2.315 650 L HA 0.551 4.882 4.340 -0.015 0.000 0.283 650 L C -0.715 176.314 176.870 0.265 0.000 1.089 650 L CA 0.245 55.299 54.840 0.356 0.000 0.833 650 L CB 0.889 43.133 42.059 0.309 0.000 1.170 650 L HN 0.392 nan 8.230 nan 0.000 0.442 651 V N 5.696 125.724 119.914 0.189 0.000 2.417 651 V HA 0.375 4.486 4.120 -0.015 0.000 0.291 651 V C 0.027 176.194 176.094 0.121 0.000 1.024 651 V CA -0.837 61.564 62.300 0.169 0.000 0.861 651 V CB 1.435 33.326 31.823 0.113 0.000 0.985 651 V HN 0.699 nan 8.190 nan 0.000 0.436 652 K N 5.086 125.558 120.400 0.119 0.000 2.268 652 K HA 0.380 4.690 4.320 -0.015 0.000 0.276 652 K C 0.132 176.778 176.600 0.077 0.000 1.080 652 K CA -0.494 55.843 56.287 0.084 0.000 0.910 652 K CB 0.476 33.021 32.500 0.075 0.000 1.163 652 K HN 0.596 nan 8.250 nan 0.000 0.465 653 K N 3.734 124.170 120.400 0.060 0.000 2.230 653 K HA 0.024 4.334 4.320 -0.015 0.000 0.253 653 K C -1.842 174.785 176.600 0.045 0.000 1.008 653 K CA -1.553 54.764 56.287 0.050 0.000 0.910 653 K CB 0.242 32.763 32.500 0.036 0.000 0.994 653 K HN 0.325 nan 8.250 nan 0.000 0.495 654 P HA -0.207 nan 4.420 nan 0.000 0.216 654 P C 0.507 177.824 177.300 0.028 0.000 1.150 654 P CA 1.468 64.588 63.100 0.034 0.000 0.843 654 P CB -0.008 31.709 31.700 0.030 0.000 0.787 655 N N -1.150 117.565 118.700 0.025 0.000 2.521 655 N HA 0.016 4.747 4.740 -0.015 0.000 0.188 655 N C 1.262 176.785 175.510 0.022 0.000 1.146 655 N CA 1.078 54.141 53.050 0.021 0.000 0.893 655 N CB -1.090 37.407 38.487 0.017 0.000 0.975 655 N HN 0.222 nan 8.380 nan 0.000 0.451 656 G N -1.027 107.789 108.800 0.027 0.000 2.195 656 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.246 656 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.246 656 G C -0.331 174.586 174.900 0.028 0.000 0.984 656 G CA 0.128 45.245 45.100 0.028 0.000 0.633 656 G HN 0.416 nan 8.290 nan 0.000 0.525 657 E N 0.246 120.462 120.200 0.026 0.000 2.313 657 E HA 0.573 4.913 4.350 -0.015 0.000 0.272 657 E C 0.759 177.378 176.600 0.032 0.000 1.038 657 E CA -0.456 55.959 56.400 0.024 0.000 0.863 657 E CB 1.148 30.860 29.700 0.019 0.000 1.060 657 E HN 0.415 nan 8.360 nan 0.000 0.402 658 L N 1.477 122.718 121.223 0.030 0.000 2.334 658 L HA 0.479 4.809 4.340 -0.015 0.000 0.277 658 L C 0.185 177.077 176.870 0.037 0.000 1.075 658 L CA -0.735 54.128 54.840 0.039 0.000 0.804 658 L CB 1.260 43.338 42.059 0.032 0.000 1.174 658 L HN 0.131 nan 8.230 nan 0.000 0.438 659 V N 3.698 123.641 119.914 0.049 0.000 3.049 659 V HA 0.525 4.636 4.120 -0.015 0.000 0.309 659 V C -0.995 175.139 176.094 0.067 0.000 1.148 659 V CA -0.635 61.691 62.300 0.044 0.000 0.990 659 V CB 2.809 34.649 31.823 0.028 0.000 1.039 659 V HN 0.758 nan 8.190 nan 0.000 0.430 660 R N 5.127 125.665 120.500 0.063 0.000 2.343 660 R HA 0.728 5.059 4.340 -0.015 0.000 0.320 660 R C -1.187 175.131 176.300 0.031 0.000 0.956 660 R CA -0.445 55.710 56.100 0.093 0.000 0.836 660 R CB 1.551 31.932 30.300 0.135 0.000 1.151 660 R HN 0.593 nan 8.270 nan 0.000 0.450 661 L N 1.072 122.294 121.223 -0.001 0.000 2.303 661 L HA 0.551 4.881 4.340 -0.015 0.000 0.266 661 L C 0.066 176.866 176.870 -0.118 0.000 1.011 661 L CA -1.063 53.741 54.840 -0.060 0.000 0.818 661 L CB 2.302 44.314 42.059 -0.077 0.000 1.326 661 L HN 0.486 nan 8.230 nan 0.000 0.435 662 T N 1.674 116.154 114.554 -0.124 0.000 2.771 662 T HA 0.246 4.587 4.350 -0.015 0.000 0.291 662 T C 0.495 175.101 174.700 -0.157 0.000 0.954 662 T CA -0.215 61.792 62.100 -0.155 0.000 1.045 662 T CB 1.654 70.446 68.868 -0.126 0.000 0.917 662 T HN 0.369 nan 8.240 nan 0.000 0.484 663 L N 3.365 124.481 121.223 -0.178 0.000 2.362 663 L HA 0.675 5.006 4.340 -0.015 0.000 0.204 663 L C 0.581 177.379 176.870 -0.120 0.000 1.060 663 L CA 0.814 55.558 54.840 -0.160 0.000 0.827 663 L CB -0.004 41.964 42.059 -0.153 0.000 1.027 663 L HN 0.713 nan 8.230 nan 0.000 0.474 664 A N -1.247 121.502 122.820 -0.118 0.000 2.488 664 A HA 0.692 5.003 4.320 -0.015 0.000 0.298 664 A C -0.693 176.839 177.584 -0.086 0.000 1.044 664 A CA 0.151 52.141 52.037 -0.079 0.000 0.693 664 A CB 0.897 19.870 19.000 -0.045 0.000 1.272 664 A HN 0.214 nan 8.150 nan 0.000 0.402 665 T N -0.056 114.460 114.554 -0.062 0.000 2.906 665 T HA 0.721 5.061 4.350 -0.015 0.000 0.295 665 T C 0.080 174.761 174.700 -0.033 0.000 1.075 665 T CA -0.720 61.341 62.100 -0.066 0.000 1.005 665 T CB 0.757 69.583 68.868 -0.069 0.000 1.136 665 T HN 0.571 nan 8.240 nan 0.000 0.498 666 L N 0.000 121.205 121.223 -0.030 0.000 2.949 666 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 666 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 666 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502