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 1q99_1_A DATA FIRST_RESID 143 DATA SEQUENCE GYHPAFKGEP YKDARYILVR KLGWGHFSTV WLAKDMVNNT HVAMKIVRGD DATA SEQUENCE KVYTEAAEDE IKLLQRVNDA DNTKEDSMGA NHILKLLDHF NHKGPNGVHV DATA SEQUENCE VMVFEVLGEN LLALIKKYEH RGIPLIYVKQ ISKQLLLGLD YMHRRCGIIH DATA SEQUENCE TDIKPENVLM EIVDXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPEN DATA SEQUENCE LIQIKIADLG NACWYDEHYT NSIQTREYRS PEVLLGAPWG CGADIWSTAC DATA SEQUENCE LIFELITGDF LFEXXXXXXX TKDDDHIAQI IELLGELPSY LLRNGKYTRT DATA SEQUENCE FFNSXXLLRN ISKLKFWPLE DVLTEKYKFS KDEAKEISDF LSPMLQLDPR DATA SEQUENCE KRADAGGLVN HPWLKDTLGM EEIRVPDREL YGSGSDIPGW FEEVR 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 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 143 G C 0.000 174.991 174.900 0.152 0.000 0.946 143 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 144 Y N -0.936 119.402 120.300 0.063 0.000 2.506 144 Y HA 0.506 5.055 4.550 -0.001 0.000 0.290 144 Y C 0.578 176.563 175.900 0.142 0.000 1.003 144 Y CA 0.700 58.888 58.100 0.146 0.000 1.082 144 Y CB -0.000 38.540 38.460 0.134 0.000 1.399 144 Y HN 1.028 nan 8.280 nan 0.000 0.586 145 H N 3.570 122.561 119.070 -0.131 0.000 2.652 145 H HA 0.486 5.042 4.556 -0.001 0.000 0.298 145 H C -2.535 172.751 175.328 -0.071 0.000 1.076 145 H CA -2.831 53.061 56.048 -0.260 0.000 1.360 145 H CB 1.515 30.712 29.762 -0.941 0.000 1.421 145 H HN 0.228 nan 8.280 nan 0.000 0.464 146 P HA 0.138 nan 4.420 nan 0.000 0.259 146 P C -0.586 176.553 177.300 -0.268 0.000 1.635 146 P CA -0.173 62.824 63.100 -0.172 0.000 1.199 146 P CB -0.230 31.449 31.700 -0.035 0.000 1.850 147 A N 3.871 126.544 122.820 -0.244 0.000 2.272 147 A HA 0.701 5.021 4.320 -0.001 0.000 0.275 147 A C -0.067 177.425 177.584 -0.153 0.000 1.096 147 A CA -0.364 51.420 52.037 -0.422 0.000 0.822 147 A CB 0.143 18.568 19.000 -0.958 0.000 1.088 147 A HN 0.520 nan 8.150 nan 0.000 0.495 148 F N -1.656 118.117 119.950 -0.295 0.000 2.613 148 F HA 0.619 5.146 4.527 -0.001 0.000 0.310 148 F C -0.270 175.503 175.800 -0.045 0.000 1.085 148 F CA -1.321 56.656 58.000 -0.040 0.000 0.945 148 F CB 1.405 40.415 39.000 0.017 0.000 1.298 148 F HN 0.617 nan 8.300 nan 0.000 0.455 149 K N 1.333 121.946 120.400 0.355 0.000 2.472 149 K HA 0.400 4.720 4.320 -0.001 0.000 0.280 149 K C 1.006 177.755 176.600 0.249 0.000 1.028 149 K CA 1.375 57.831 56.287 0.282 0.000 1.045 149 K CB -0.101 32.574 32.500 0.292 0.000 0.902 149 K HN 1.347 nan 8.250 nan 0.000 0.478 150 G N 2.760 111.631 108.800 0.118 0.000 2.213 150 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.236 150 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.236 150 G C -0.004 174.921 174.900 0.041 0.000 0.991 150 G CA 0.184 45.359 45.100 0.124 0.000 0.629 150 G HN 0.718 nan 8.290 nan 0.000 0.517 151 E N 2.499 122.539 120.200 -0.266 0.000 2.414 151 E HA 0.322 4.672 4.350 -0.001 0.000 0.263 151 E C -2.044 174.491 176.600 -0.108 0.000 1.000 151 E CA -1.070 55.020 56.400 -0.518 0.000 0.914 151 E CB 0.959 29.862 29.700 -1.327 0.000 0.948 151 E HN 0.286 nan 8.360 nan 0.000 0.444 152 P HA 0.202 nan 4.420 nan 0.000 0.292 152 P C -1.576 175.709 177.300 -0.025 0.000 1.283 152 P CA -0.337 62.783 63.100 0.034 0.000 0.835 152 P CB 0.711 32.412 31.700 0.001 0.000 1.017 153 Y N 0.529 120.808 120.300 -0.034 0.000 2.499 153 Y HA 0.346 4.896 4.550 -0.001 0.000 0.347 153 Y C 0.862 176.671 175.900 -0.151 0.000 0.987 153 Y CA -0.914 57.197 58.100 0.020 0.000 1.044 153 Y CB 1.851 40.396 38.460 0.142 0.000 1.245 153 Y HN 0.430 nan 8.280 nan 0.000 0.461 154 K N 3.124 123.377 120.400 -0.244 0.000 4.405 154 K HA -0.277 4.043 4.320 -0.001 0.000 0.287 154 K C -0.971 175.444 176.600 -0.309 0.000 0.905 154 K CA 0.985 56.933 56.287 -0.565 0.000 0.867 154 K CB -1.023 30.735 32.500 -1.236 0.000 1.652 154 K HN 0.926 nan 8.250 nan 0.000 0.435 155 D N -0.192 120.100 120.400 -0.179 0.000 2.772 155 D HA -0.255 4.385 4.640 -0.001 0.000 0.233 155 D C 0.515 176.736 176.300 -0.133 0.000 1.143 155 D CA 1.688 55.605 54.000 -0.137 0.000 0.700 155 D CB -1.446 39.268 40.800 -0.144 0.000 1.076 155 D HN 1.067 nan 8.370 nan 0.000 0.430 156 A N -1.213 121.542 122.820 -0.107 0.000 2.887 156 A HA -0.397 3.922 4.320 -0.001 0.000 0.257 156 A C 1.688 179.185 177.584 -0.145 0.000 1.372 156 A CA 2.206 54.192 52.037 -0.084 0.000 0.879 156 A CB -1.935 17.027 19.000 -0.063 0.000 1.082 156 A HN 0.555 nan 8.150 nan 0.000 0.703 157 R N -1.332 119.009 120.500 -0.265 0.000 2.093 157 R HA 0.073 4.413 4.340 -0.001 0.000 0.224 157 R C 0.071 176.055 176.300 -0.526 0.000 1.101 157 R CA 1.405 57.223 56.100 -0.470 0.000 0.979 157 R CB 0.041 29.892 30.300 -0.747 0.000 0.877 157 R HN 0.652 nan 8.270 nan 0.000 0.441 158 Y N 0.684 120.952 120.300 -0.053 0.000 2.335 158 Y HA 0.406 4.956 4.550 -0.001 0.000 0.338 158 Y C -0.299 175.603 175.900 0.003 0.000 0.977 158 Y CA -1.311 56.774 58.100 -0.026 0.000 1.114 158 Y CB 1.708 40.166 38.460 -0.003 0.000 1.182 158 Y HN -0.103 nan 8.280 nan 0.000 0.463 159 I N 5.004 125.642 120.570 0.113 0.000 2.382 159 I HA 0.227 4.397 4.170 -0.001 0.000 0.286 159 I C -0.121 176.016 176.117 0.033 0.000 1.002 159 I CA -1.052 60.285 61.300 0.062 0.000 1.135 159 I CB 1.076 39.096 38.000 0.033 0.000 1.288 159 I HN 0.585 nan 8.210 nan 0.000 0.448 160 L N 5.749 126.951 121.223 -0.034 0.000 2.514 160 L HA 0.065 4.405 4.340 -0.001 0.000 0.280 160 L C 1.147 178.087 176.870 0.117 0.000 1.223 160 L CA 0.219 55.034 54.840 -0.041 0.000 0.864 160 L CB 0.725 42.590 42.059 -0.324 0.000 1.118 160 L HN 0.435 nan 8.230 nan 0.000 0.494 161 V N 2.140 122.193 119.914 0.232 0.000 2.950 161 V HA 0.191 4.311 4.120 -0.001 0.000 0.231 161 V C 0.189 176.448 176.094 0.274 0.000 1.205 161 V CA 0.490 62.925 62.300 0.224 0.000 1.239 161 V CB 0.542 32.489 31.823 0.208 0.000 1.050 161 V HN 1.009 nan 8.190 nan 0.000 0.498 162 R N -0.101 120.571 120.500 0.287 0.000 2.709 162 R HA 0.410 4.749 4.340 -0.001 0.000 0.270 162 R C -1.084 175.050 176.300 -0.276 0.000 1.038 162 R CA -0.820 55.325 56.100 0.074 0.000 0.872 162 R CB 1.382 31.681 30.300 -0.002 0.000 1.259 162 R HN -0.036 nan 8.270 nan 0.000 0.473 163 K N 1.723 121.599 120.400 -0.873 0.000 2.383 163 K HA 0.148 4.468 4.320 -0.001 0.000 0.286 163 K C 0.316 176.610 176.600 -0.509 0.000 1.051 163 K CA -0.095 55.494 56.287 -1.163 0.000 0.974 163 K CB 0.584 32.394 32.500 -1.151 0.000 0.968 163 K HN 0.592 nan 8.250 nan 0.000 0.475 164 L N 2.770 123.756 121.223 -0.394 0.000 2.529 164 L HA 0.217 4.557 4.340 -0.001 0.000 0.223 164 L C 0.953 177.722 176.870 -0.169 0.000 1.113 164 L CA 0.190 54.908 54.840 -0.205 0.000 0.861 164 L CB 0.235 42.215 42.059 -0.131 0.000 1.012 164 L HN 0.942 nan 8.230 nan 0.000 0.461 165 G N -2.036 106.636 108.800 -0.213 0.000 2.353 165 G HA2 0.088 4.048 3.960 -0.001 0.000 0.308 165 G HA3 0.088 4.048 3.960 -0.001 0.000 0.308 165 G C -2.231 172.613 174.900 -0.093 0.000 1.418 165 G CA -1.000 44.056 45.100 -0.074 0.000 0.966 165 G HN -0.114 nan 8.290 nan 0.000 0.638 166 W N -0.387 120.819 121.300 -0.157 0.000 2.576 166 W HA 0.786 5.446 4.660 -0.001 0.000 0.360 166 W C 0.678 177.090 176.519 -0.178 0.000 1.109 166 W CA 0.567 57.826 57.345 -0.142 0.000 1.237 166 W CB 2.244 31.631 29.460 -0.122 0.000 1.369 166 W HN 1.027 nan 8.180 nan 0.000 0.609 167 G N -0.841 107.999 108.800 0.067 0.000 2.766 167 G HA2 0.228 4.188 3.960 -0.001 0.000 0.288 167 G HA3 0.228 4.188 3.960 -0.001 0.000 0.288 167 G C -0.170 174.682 174.900 -0.080 0.000 1.408 167 G CA -0.499 44.524 45.100 -0.129 0.000 0.852 167 G HN 0.555 nan 8.290 nan 0.000 0.487 168 H N -0.312 118.728 119.070 -0.049 0.000 2.357 168 H HA -0.027 4.529 4.556 -0.001 0.000 0.301 168 H C 1.509 176.958 175.328 0.202 0.000 1.082 168 H CA 1.863 57.962 56.048 0.085 0.000 1.342 168 H CB 0.096 29.923 29.762 0.109 0.000 1.389 168 H HN 0.425 nan 8.280 nan 0.000 0.511 169 F N -0.068 120.057 119.950 0.292 0.000 2.805 169 F HA 0.507 5.033 4.527 -0.000 0.000 0.317 169 F C -0.011 175.851 175.800 0.105 0.000 1.146 169 F CA -0.752 57.388 58.000 0.233 0.000 1.265 169 F CB 0.111 39.420 39.000 0.516 0.000 0.992 169 F HN -0.026 nan 8.300 nan 0.000 0.511 170 S N -0.538 115.199 115.700 0.061 0.000 2.597 170 S HA 0.652 5.121 4.470 -0.001 0.000 0.274 170 S C -0.791 173.702 174.600 -0.178 0.000 1.132 170 S CA -0.241 57.957 58.200 -0.004 0.000 0.835 170 S CB 1.311 64.534 63.200 0.039 0.000 1.092 170 S HN 0.477 nan 8.310 nan 0.000 0.457 171 T N -0.479 113.923 114.554 -0.253 0.000 2.856 171 T HA 0.754 5.104 4.350 -0.001 0.000 0.283 171 T C -0.568 174.025 174.700 -0.179 0.000 1.008 171 T CA -0.772 61.049 62.100 -0.465 0.000 0.997 171 T CB 1.297 69.758 68.868 -0.679 0.000 0.992 171 T HN 0.889 nan 8.240 nan 0.000 0.454 172 V N 2.668 122.441 119.914 -0.235 0.000 2.459 172 V HA 0.566 4.686 4.120 -0.001 0.000 0.295 172 V C -1.034 174.972 176.094 -0.147 0.000 1.029 172 V CA -0.838 61.402 62.300 -0.100 0.000 0.874 172 V CB 0.989 32.739 31.823 -0.122 0.000 0.985 172 V HN 0.928 nan 8.190 nan 0.000 0.438 173 W N 3.791 124.980 121.300 -0.185 0.000 2.761 173 W HA 0.704 5.364 4.660 -0.001 0.000 0.340 173 W C -0.516 175.935 176.519 -0.112 0.000 1.072 173 W CA -0.814 56.434 57.345 -0.161 0.000 1.215 173 W CB 1.780 31.106 29.460 -0.223 0.000 1.420 173 W HN 0.415 nan 8.180 nan 0.000 0.519 174 L N 3.126 124.446 121.223 0.162 0.000 2.305 174 L HA 0.814 5.154 4.340 -0.001 0.000 0.281 174 L C -0.248 176.731 176.870 0.181 0.000 1.085 174 L CA -0.112 54.812 54.840 0.139 0.000 0.813 174 L CB 0.262 42.388 42.059 0.111 0.000 1.157 174 L HN 0.476 nan 8.230 nan 0.000 0.436 175 A N 4.738 127.640 122.820 0.137 0.000 2.527 175 A HA 0.652 4.972 4.320 -0.001 0.000 0.293 175 A C -1.252 176.363 177.584 0.052 0.000 1.117 175 A CA -0.868 51.223 52.037 0.091 0.000 0.723 175 A CB 1.164 20.171 19.000 0.012 0.000 1.313 175 A HN 0.685 nan 8.150 nan 0.000 0.411 176 K N 0.996 121.385 120.400 -0.018 0.000 2.213 176 K HA 0.265 4.585 4.320 -0.001 0.000 0.270 176 K C -1.144 175.443 176.600 -0.021 0.000 1.002 176 K CA -0.451 55.719 56.287 -0.194 0.000 0.868 176 K CB 0.865 33.215 32.500 -0.249 0.000 1.093 176 K HN 0.650 nan 8.250 nan 0.000 0.454 177 D N 6.064 126.462 120.400 -0.003 0.000 2.435 177 D HA 0.016 4.655 4.640 -0.001 0.000 0.230 177 D C 1.041 177.274 176.300 -0.111 0.000 1.215 177 D CA -0.159 53.852 54.000 0.018 0.000 0.947 177 D CB 0.627 41.500 40.800 0.122 0.000 1.048 177 D HN 0.571 nan 8.370 nan 0.000 0.512 178 M N 2.630 122.134 119.600 -0.159 0.000 2.337 178 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 178 M C 1.716 177.939 176.300 -0.127 0.000 1.067 178 M CA 0.671 55.891 55.300 -0.132 0.000 1.074 178 M CB -0.477 32.045 32.600 -0.131 0.000 1.395 178 M HN 0.262 nan 8.290 nan 0.000 0.431 179 V N 0.576 120.391 119.914 -0.166 0.000 2.300 179 V HA -0.155 3.965 4.120 -0.001 0.000 0.241 179 V C 1.951 178.002 176.094 -0.073 0.000 1.034 179 V CA 1.385 63.610 62.300 -0.125 0.000 1.021 179 V CB -0.473 31.255 31.823 -0.158 0.000 0.662 179 V HN 0.416 nan 8.190 nan 0.000 0.458 180 N N 0.476 119.144 118.700 -0.054 0.000 2.463 180 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 180 N C 0.791 176.294 175.510 -0.011 0.000 1.078 180 N CA 0.700 53.741 53.050 -0.016 0.000 0.902 180 N CB -0.433 38.063 38.487 0.016 0.000 0.970 180 N HN 0.571 nan 8.380 nan 0.000 0.451 181 N N 0.410 119.091 118.700 -0.031 0.000 2.758 181 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 181 N C -0.926 174.578 175.510 -0.010 0.000 1.076 181 N CA 1.081 54.113 53.050 -0.031 0.000 0.696 181 N CB -1.293 37.185 38.487 -0.015 0.000 0.979 181 N HN 0.417 nan 8.380 nan 0.000 0.550 182 T N -3.897 110.649 114.554 -0.013 0.000 2.831 182 T HA 0.639 4.989 4.350 -0.001 0.000 0.287 182 T C -0.259 174.425 174.700 -0.027 0.000 1.070 182 T CA -0.738 61.388 62.100 0.044 0.000 1.010 182 T CB 1.479 70.393 68.868 0.077 0.000 1.264 182 T HN 0.203 nan 8.240 nan 0.000 0.532 183 H N -1.035 118.074 119.070 0.065 0.000 2.502 183 H HA 0.763 5.318 4.556 -0.001 0.000 0.338 183 H C 0.165 175.539 175.328 0.076 0.000 1.155 183 H CA -0.105 55.986 56.048 0.071 0.000 1.237 183 H CB 1.697 31.490 29.762 0.052 0.000 1.534 183 H HN 0.768 nan 8.280 nan 0.000 0.523 184 V N -1.301 118.715 119.914 0.169 0.000 3.206 184 V HA 0.909 5.028 4.120 -0.001 0.000 0.305 184 V C -0.916 175.230 176.094 0.088 0.000 1.257 184 V CA -1.209 61.157 62.300 0.111 0.000 1.057 184 V CB 1.763 33.620 31.823 0.056 0.000 1.075 184 V HN 0.921 nan 8.190 nan 0.000 0.443 185 A N 3.300 126.176 122.820 0.092 0.000 2.288 185 A HA 0.906 5.225 4.320 -0.001 0.000 0.320 185 A C -0.403 177.243 177.584 0.103 0.000 1.217 185 A CA -0.674 51.421 52.037 0.096 0.000 0.840 185 A CB 0.880 19.942 19.000 0.104 0.000 1.179 185 A HN 0.930 nan 8.150 nan 0.000 0.504 186 M N 2.876 122.492 119.600 0.027 0.000 2.181 186 M HA 0.330 4.810 4.480 -0.001 0.000 0.323 186 M C -0.606 175.700 176.300 0.011 0.000 1.004 186 M CA -0.243 55.028 55.300 -0.049 0.000 0.941 186 M CB 2.069 34.514 32.600 -0.258 0.000 1.579 186 M HN 0.551 nan 8.290 nan 0.000 0.427 187 K N 4.360 124.812 120.400 0.086 0.000 2.262 187 K HA 0.529 4.848 4.320 -0.001 0.000 0.282 187 K C -0.792 175.813 176.600 0.009 0.000 1.066 187 K CA -0.229 56.102 56.287 0.074 0.000 0.901 187 K CB 1.167 33.772 32.500 0.174 0.000 1.089 187 K HN 0.662 nan 8.250 nan 0.000 0.476 188 I N 4.236 124.795 120.570 -0.017 0.000 2.291 188 I HA 0.087 4.256 4.170 -0.001 0.000 0.290 188 I C 0.195 176.339 176.117 0.045 0.000 1.050 188 I CA -0.846 60.438 61.300 -0.027 0.000 1.245 188 I CB 1.019 38.974 38.000 -0.075 0.000 1.405 188 I HN 0.183 nan 8.210 nan 0.000 0.478 189 V N 6.299 126.289 119.914 0.127 0.000 2.924 189 V HA 0.117 4.237 4.120 -0.001 0.000 0.305 189 V C 0.937 177.180 176.094 0.248 0.000 1.073 189 V CA -0.513 61.923 62.300 0.227 0.000 1.098 189 V CB 0.900 32.873 31.823 0.251 0.000 1.000 189 V HN 0.746 nan 8.190 nan 0.000 0.484 190 R N 2.225 122.833 120.500 0.179 0.000 2.538 190 R HA 0.138 4.477 4.340 -0.001 0.000 0.282 190 R C 0.694 177.124 176.300 0.217 0.000 1.009 190 R CA 0.438 56.595 56.100 0.094 0.000 1.063 190 R CB 0.250 30.307 30.300 -0.405 0.000 0.945 190 R HN 0.969 nan 8.270 nan 0.000 0.414 191 G N 4.444 113.422 108.800 0.298 0.000 2.865 191 G HA2 0.052 4.012 3.960 -0.001 0.000 0.292 191 G HA3 0.052 4.012 3.960 -0.001 0.000 0.292 191 G C -0.850 174.014 174.900 -0.060 0.000 0.800 191 G CA -0.144 44.823 45.100 -0.222 0.000 1.838 191 G HN 0.710 nan 8.290 nan 0.000 0.535 192 D N 1.922 122.352 120.400 0.050 0.000 2.857 192 D HA 0.177 4.817 4.640 -0.001 0.000 0.227 192 D C 1.066 177.431 176.300 0.109 0.000 1.192 192 D CA -0.729 53.343 54.000 0.119 0.000 0.857 192 D CB 2.107 43.072 40.800 0.275 0.000 1.645 192 D HN 0.082 nan 8.370 nan 0.000 0.482 193 K N 1.897 122.335 120.400 0.062 0.000 2.000 193 K HA -0.170 4.149 4.320 -0.001 0.000 0.218 193 K C 1.595 178.199 176.600 0.007 0.000 1.053 193 K CA 2.458 58.759 56.287 0.024 0.000 0.946 193 K CB -0.848 31.660 32.500 0.014 0.000 0.723 193 K HN 0.323 nan 8.250 nan 0.000 0.446 194 V N 0.056 119.969 119.914 -0.002 0.000 2.407 194 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 194 V C 2.184 178.158 176.094 -0.200 0.000 1.055 194 V CA 2.016 64.251 62.300 -0.109 0.000 1.049 194 V CB -0.782 30.950 31.823 -0.152 0.000 0.662 194 V HN 0.295 nan 8.190 nan 0.000 0.455 195 Y N 0.861 121.113 120.300 -0.080 0.000 2.200 195 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 195 Y C 2.851 178.665 175.900 -0.144 0.000 1.137 195 Y CA 1.968 59.992 58.100 -0.126 0.000 1.163 195 Y CB -0.843 37.600 38.460 -0.029 0.000 0.988 195 Y HN 0.160 nan 8.280 nan 0.000 0.518 196 T N -0.266 114.324 114.554 0.059 0.000 2.746 196 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 196 T C 1.644 176.318 174.700 -0.043 0.000 1.039 196 T CA 1.685 63.792 62.100 0.012 0.000 1.142 196 T CB -0.202 68.672 68.868 0.010 0.000 0.866 196 T HN 0.422 nan 8.240 nan 0.000 0.444 197 E N 0.916 121.071 120.200 -0.074 0.000 2.051 197 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 197 E C 2.595 179.101 176.600 -0.155 0.000 0.991 197 E CA 0.985 57.327 56.400 -0.096 0.000 0.799 197 E CB -0.224 29.416 29.700 -0.101 0.000 0.748 197 E HN 0.463 nan 8.360 nan 0.000 0.449 198 A N 1.588 124.258 122.820 -0.250 0.000 1.908 198 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 198 A C 2.411 179.827 177.584 -0.281 0.000 1.181 198 A CA 1.836 53.656 52.037 -0.362 0.000 0.627 198 A CB -0.719 17.952 19.000 -0.549 0.000 0.818 198 A HN 0.303 nan 8.150 nan 0.000 0.445 199 A N -0.535 122.155 122.820 -0.215 0.000 1.933 199 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 199 A C 1.922 179.486 177.584 -0.034 0.000 1.175 199 A CA 1.719 53.704 52.037 -0.087 0.000 0.628 199 A CB -0.416 18.580 19.000 -0.006 0.000 0.814 199 A HN 0.466 nan 8.150 nan 0.000 0.444 200 E N 0.453 120.632 120.200 -0.036 0.000 2.153 200 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 200 E C 1.431 178.040 176.600 0.015 0.000 0.988 200 E CA 1.213 57.609 56.400 -0.006 0.000 0.811 200 E CB -0.394 29.308 29.700 0.003 0.000 0.746 200 E HN 0.576 nan 8.360 nan 0.000 0.466 201 D N 0.823 121.221 120.400 -0.004 0.000 2.084 201 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 201 D C 1.888 178.256 176.300 0.114 0.000 0.990 201 D CA 0.909 54.955 54.000 0.078 0.000 0.826 201 D CB -0.244 40.516 40.800 -0.067 0.000 0.971 201 D HN 0.298 nan 8.370 nan 0.000 0.453 202 E N 0.289 120.511 120.200 0.037 0.000 2.085 202 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 202 E C 2.327 178.964 176.600 0.062 0.000 0.994 202 E CA 0.615 57.054 56.400 0.064 0.000 0.801 202 E CB -0.113 29.647 29.700 0.101 0.000 0.743 202 E HN 0.255 nan 8.360 nan 0.000 0.453 203 I N 0.710 121.293 120.570 0.022 0.000 2.264 203 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 203 I C 2.438 178.552 176.117 -0.004 0.000 1.111 203 I CA 1.249 62.513 61.300 -0.061 0.000 1.382 203 I CB -0.165 37.716 38.000 -0.197 0.000 1.060 203 I HN 0.075 nan 8.210 nan 0.000 0.418 204 K N 0.516 120.975 120.400 0.097 0.000 2.097 204 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 204 K C 2.108 178.886 176.600 0.297 0.000 1.050 204 K CA 1.123 57.541 56.287 0.219 0.000 0.938 204 K CB -0.117 32.580 32.500 0.327 0.000 0.718 204 K HN 0.251 nan 8.250 nan 0.000 0.442 205 L N 0.924 122.257 121.223 0.184 0.000 1.989 205 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 205 L C 2.318 179.188 176.870 0.001 0.000 1.071 205 L CA 1.313 56.089 54.840 -0.107 0.000 0.749 205 L CB -0.441 41.476 42.059 -0.236 0.000 0.890 205 L HN 0.174 nan 8.230 nan 0.000 0.431 206 L N -0.915 120.338 121.223 0.049 0.000 2.131 206 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 206 L C 2.631 179.558 176.870 0.095 0.000 1.092 206 L CA 1.211 56.103 54.840 0.087 0.000 0.759 206 L CB -0.463 41.660 42.059 0.106 0.000 0.903 206 L HN 0.381 nan 8.230 nan 0.000 0.435 207 Q N -0.637 119.217 119.800 0.090 0.000 2.230 207 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 207 Q C 2.211 178.299 176.000 0.146 0.000 0.963 207 Q CA 0.952 56.816 55.803 0.102 0.000 0.866 207 Q CB -0.021 28.768 28.738 0.084 0.000 0.931 207 Q HN 0.284 nan 8.270 nan 0.000 0.452 208 R N 0.618 121.231 120.500 0.189 0.000 2.066 208 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 208 R C 1.903 178.302 176.300 0.166 0.000 1.131 208 R CA 1.250 57.479 56.100 0.214 0.000 0.955 208 R CB -0.756 29.738 30.300 0.324 0.000 0.851 208 R HN 0.033 nan 8.270 nan 0.000 0.432 209 V N 1.765 121.771 119.914 0.155 0.000 2.453 209 V HA -0.263 3.856 4.120 -0.001 0.000 0.252 209 V C 1.560 177.826 176.094 0.286 0.000 1.068 209 V CA 2.163 64.608 62.300 0.242 0.000 1.070 209 V CB -0.665 31.294 31.823 0.227 0.000 0.664 209 V HN 0.421 nan 8.190 nan 0.000 0.461 210 N N -0.211 118.603 118.700 0.190 0.000 2.251 210 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 210 N C 1.515 177.116 175.510 0.151 0.000 1.019 210 N CA 1.198 54.340 53.050 0.154 0.000 0.862 210 N CB -0.333 38.222 38.487 0.113 0.000 0.992 210 N HN 0.446 nan 8.380 nan 0.000 0.429 211 D N 0.772 121.260 120.400 0.147 0.000 2.219 211 D HA -0.002 4.638 4.640 -0.001 0.000 0.205 211 D C 1.405 177.789 176.300 0.141 0.000 0.970 211 D CA 0.566 54.643 54.000 0.128 0.000 0.851 211 D CB -0.036 40.835 40.800 0.118 0.000 0.943 211 D HN 0.215 nan 8.370 nan 0.000 0.488 212 A N 0.484 123.411 122.820 0.179 0.000 2.169 212 A HA -0.067 4.253 4.320 -0.001 0.000 0.212 212 A C 0.955 178.718 177.584 0.297 0.000 1.153 212 A CA 0.049 52.197 52.037 0.186 0.000 0.756 212 A CB 0.032 19.080 19.000 0.079 0.000 0.813 212 A HN -0.078 nan 8.150 nan 0.000 0.471 213 D N 0.685 121.270 120.400 0.308 0.000 2.455 213 D HA 0.091 4.731 4.640 -0.001 0.000 0.234 213 D C 0.365 176.735 176.300 0.116 0.000 1.224 213 D CA 0.086 54.208 54.000 0.202 0.000 0.999 213 D CB -0.062 40.787 40.800 0.081 0.000 1.072 213 D HN 0.302 nan 8.370 nan 0.000 0.514 214 N N 0.746 119.519 118.700 0.121 0.000 2.820 214 N HA -0.016 4.724 4.740 -0.001 0.000 0.236 214 N C 0.677 176.222 175.510 0.058 0.000 1.023 214 N CA 0.372 53.470 53.050 0.079 0.000 1.062 214 N CB -0.460 38.076 38.487 0.081 0.000 1.582 214 N HN 0.441 nan 8.380 nan 0.000 0.485 215 T N 0.023 114.617 114.554 0.067 0.000 2.813 215 T HA 0.240 4.590 4.350 -0.001 0.000 0.297 215 T C 1.104 175.823 174.700 0.032 0.000 1.036 215 T CA -0.255 61.874 62.100 0.048 0.000 1.044 215 T CB 1.379 70.280 68.868 0.056 0.000 0.993 215 T HN 0.004 nan 8.240 nan 0.000 0.535 216 K N 0.218 120.631 120.400 0.021 0.000 2.147 216 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 216 K C 2.269 178.875 176.600 0.009 0.000 1.049 216 K CA 1.549 57.841 56.287 0.008 0.000 0.936 216 K CB -0.104 32.401 32.500 0.008 0.000 0.722 216 K HN 0.846 nan 8.250 nan 0.000 0.446 217 E N 1.307 121.524 120.200 0.028 0.000 2.106 217 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 217 E C 1.239 177.868 176.600 0.049 0.000 0.984 217 E CA 1.194 57.618 56.400 0.040 0.000 0.806 217 E CB 0.166 29.899 29.700 0.054 0.000 0.750 217 E HN 0.184 nan 8.360 nan 0.000 0.458 218 D N 0.125 120.566 120.400 0.068 0.000 2.117 218 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 218 D C 1.984 178.176 176.300 -0.180 0.000 0.987 218 D CA 1.118 55.172 54.000 0.090 0.000 0.829 218 D CB -0.452 40.463 40.800 0.191 0.000 0.961 218 D HN 0.083 nan 8.370 nan 0.000 0.460 219 S N -0.188 115.440 115.700 -0.119 0.000 2.383 219 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 219 S C 1.955 176.453 174.600 -0.170 0.000 1.030 219 S CA 0.809 58.910 58.200 -0.165 0.000 1.002 219 S CB -0.125 63.024 63.200 -0.086 0.000 0.829 219 S HN 0.111 nan 8.310 nan 0.000 0.467 220 M N 0.483 120.032 119.600 -0.083 0.000 2.202 220 M HA -0.065 4.414 4.480 -0.001 0.000 0.262 220 M C 2.231 178.542 176.300 0.019 0.000 1.063 220 M CA 1.631 56.922 55.300 -0.014 0.000 1.097 220 M CB -1.602 31.017 32.600 0.030 0.000 1.382 220 M HN 0.534 nan 8.290 nan 0.000 0.413 221 G N -1.001 107.751 108.800 -0.080 0.000 2.559 221 G HA2 0.184 4.144 3.960 -0.001 0.000 0.209 221 G HA3 0.184 4.144 3.960 -0.001 0.000 0.209 221 G C 1.629 176.363 174.900 -0.277 0.000 1.151 221 G CA 0.601 45.674 45.100 -0.045 0.000 0.824 221 G HN 0.494 nan 8.290 nan 0.000 0.543 222 A N 1.680 124.043 122.820 -0.763 0.000 1.940 222 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 222 A C 2.036 179.434 177.584 -0.310 0.000 1.176 222 A CA 1.762 53.374 52.037 -0.709 0.000 0.631 222 A CB -0.441 18.108 19.000 -0.753 0.000 0.814 222 A HN 0.314 nan 8.150 nan 0.000 0.446 223 N N -0.412 118.087 118.700 -0.335 0.000 2.609 223 N HA -0.068 4.671 4.740 -0.001 0.000 0.190 223 N C 0.110 175.289 175.510 -0.552 0.000 1.157 223 N CA 0.855 53.670 53.050 -0.392 0.000 0.918 223 N CB -0.399 37.823 38.487 -0.442 0.000 0.978 223 N HN 0.757 nan 8.380 nan 0.000 0.448 224 H N -1.029 118.010 119.070 -0.052 0.000 2.475 224 H HA 0.419 4.974 4.556 -0.001 0.000 0.276 224 H C -0.344 174.987 175.328 0.005 0.000 1.126 224 H CA -0.161 55.876 56.048 -0.019 0.000 1.023 224 H CB 0.617 30.369 29.762 -0.017 0.000 1.669 224 H HN -0.003 nan 8.280 nan 0.000 0.573 225 I N 1.245 121.849 120.570 0.057 0.000 2.582 225 I HA 0.106 4.276 4.170 -0.001 0.000 0.292 225 I C -0.902 175.261 176.117 0.076 0.000 1.066 225 I CA -1.299 60.056 61.300 0.091 0.000 1.053 225 I CB 2.674 40.759 38.000 0.142 0.000 1.241 225 I HN 0.010 nan 8.210 nan 0.000 0.421 226 L N 7.307 128.580 121.223 0.082 0.000 2.456 226 L HA 0.221 4.561 4.340 -0.001 0.000 0.277 226 L C -0.040 176.953 176.870 0.206 0.000 1.124 226 L CA 0.469 55.370 54.840 0.101 0.000 0.880 226 L CB -0.351 41.713 42.059 0.008 0.000 1.192 226 L HN 0.441 nan 8.230 nan 0.000 0.463 227 K N 4.258 124.781 120.400 0.205 0.000 2.118 227 K HA 0.311 4.631 4.320 -0.001 0.000 0.264 227 K C -0.715 176.032 176.600 0.244 0.000 1.000 227 K CA -0.937 55.474 56.287 0.206 0.000 0.929 227 K CB 1.254 33.823 32.500 0.115 0.000 1.021 227 K HN 0.466 nan 8.250 nan 0.000 0.463 228 L N 3.952 125.245 121.223 0.115 0.000 2.361 228 L HA 0.074 4.414 4.340 -0.001 0.000 0.278 228 L C 0.400 177.204 176.870 -0.111 0.000 1.113 228 L CA 0.525 55.255 54.840 -0.183 0.000 0.849 228 L CB 0.277 42.249 42.059 -0.144 0.000 1.155 228 L HN 0.680 nan 8.230 nan 0.000 0.452 229 L N 2.849 123.967 121.223 -0.174 0.000 2.298 229 L HA 0.312 4.652 4.340 -0.001 0.000 0.209 229 L C 0.134 177.012 176.870 0.013 0.000 1.084 229 L CA 0.291 55.109 54.840 -0.037 0.000 0.816 229 L CB -0.090 41.965 42.059 -0.007 0.000 0.967 229 L HN 0.673 nan 8.230 nan 0.000 0.460 230 D N -1.638 118.748 120.400 -0.024 0.000 2.671 230 D HA 0.302 4.941 4.640 -0.001 0.000 0.273 230 D C -1.482 174.894 176.300 0.126 0.000 1.264 230 D CA -0.357 53.711 54.000 0.113 0.000 0.788 230 D CB 1.391 42.306 40.800 0.191 0.000 1.324 230 D HN 0.098 nan 8.370 nan 0.000 0.424 231 H N -0.738 118.389 119.070 0.095 0.000 3.094 231 H HA 0.597 5.152 4.556 -0.001 0.000 0.335 231 H C -1.566 173.880 175.328 0.196 0.000 1.254 231 H CA -0.773 55.269 56.048 -0.011 0.000 1.240 231 H CB 0.255 29.973 29.762 -0.074 0.000 1.936 231 H HN 0.432 nan 8.280 nan 0.000 0.536 232 F N -0.071 119.862 119.950 -0.028 0.000 2.926 232 F HA 0.491 5.017 4.527 -0.001 0.000 0.321 232 F C -1.781 174.063 175.800 0.074 0.000 1.168 232 F CA -1.202 56.775 58.000 -0.038 0.000 0.890 232 F CB 0.987 39.985 39.000 -0.002 0.000 1.357 232 F HN 0.400 nan 8.300 nan 0.000 0.468 233 N N 0.338 119.199 118.700 0.270 0.000 2.421 233 N HA 0.216 4.956 4.740 -0.001 0.000 0.285 233 N C -1.833 173.871 175.510 0.322 0.000 1.027 233 N CA -0.457 52.698 53.050 0.176 0.000 0.918 233 N CB 1.272 39.822 38.487 0.106 0.000 1.152 233 N HN 0.781 nan 8.380 nan 0.000 0.485 234 H N 1.285 120.435 119.070 0.133 0.000 2.541 234 H HA 0.235 4.790 4.556 -0.001 0.000 0.316 234 H C -0.516 174.807 175.328 -0.008 0.000 1.043 234 H CA -0.514 55.605 56.048 0.117 0.000 1.232 234 H CB 0.543 30.387 29.762 0.136 0.000 1.406 234 H HN 0.234 nan 8.280 nan 0.000 0.469 235 K N 3.754 123.883 120.400 -0.453 0.000 2.379 235 K HA 0.391 4.710 4.320 -0.001 0.000 0.284 235 K C 0.228 176.474 176.600 -0.589 0.000 1.044 235 K CA -0.001 56.051 56.287 -0.392 0.000 0.974 235 K CB 1.041 33.396 32.500 -0.242 0.000 0.962 235 K HN 0.709 nan 8.250 nan 0.000 0.474 236 G N 2.292 110.929 108.800 -0.272 0.000 2.569 236 G HA2 0.326 4.286 3.960 -0.001 0.000 0.300 236 G HA3 0.326 4.286 3.960 -0.001 0.000 0.300 236 G C -1.858 173.092 174.900 0.084 0.000 1.269 236 G CA -1.354 43.731 45.100 -0.025 0.000 0.959 236 G HN 0.312 nan 8.290 nan 0.000 0.478 237 P HA -0.138 nan 4.420 nan 0.000 0.216 237 P C 0.935 178.300 177.300 0.109 0.000 1.150 237 P CA 1.239 64.410 63.100 0.119 0.000 0.837 237 P CB 0.062 31.841 31.700 0.133 0.000 0.786 238 N N -1.007 117.800 118.700 0.177 0.000 2.336 238 N HA 0.246 4.986 4.740 -0.001 0.000 0.189 238 N C 0.823 176.370 175.510 0.063 0.000 1.113 238 N CA 0.173 53.310 53.050 0.145 0.000 0.858 238 N CB 0.360 38.979 38.487 0.220 0.000 0.970 238 N HN 0.144 nan 8.380 nan 0.000 0.471 239 G N -0.013 108.782 108.800 -0.008 0.000 2.357 239 G HA2 0.038 3.998 3.960 -0.001 0.000 0.289 239 G HA3 0.038 3.998 3.960 -0.001 0.000 0.289 239 G C -1.690 173.021 174.900 -0.316 0.000 1.302 239 G CA -0.816 44.192 45.100 -0.153 0.000 0.936 239 G HN -0.007 nan 8.290 nan 0.000 0.513 240 V N 1.863 121.576 119.914 -0.335 0.000 2.465 240 V HA 0.541 4.661 4.120 -0.001 0.000 0.279 240 V C -0.241 175.581 176.094 -0.453 0.000 1.045 240 V CA -0.558 61.560 62.300 -0.303 0.000 0.938 240 V CB 1.275 33.012 31.823 -0.144 0.000 0.986 240 V HN 0.678 nan 8.190 nan 0.000 0.467 241 H N 2.903 121.925 119.070 -0.080 0.000 2.505 241 H HA 0.432 4.987 4.556 -0.001 0.000 0.338 241 H C -0.576 174.745 175.328 -0.011 0.000 1.057 241 H CA -0.599 55.426 56.048 -0.039 0.000 1.202 241 H CB 2.129 31.843 29.762 -0.081 0.000 1.466 241 H HN 0.393 nan 8.280 nan 0.000 0.499 242 V N 3.990 123.960 119.914 0.093 0.000 2.614 242 V HA 0.085 4.204 4.120 -0.001 0.000 0.291 242 V C 0.382 176.450 176.094 -0.042 0.000 1.049 242 V CA -0.252 62.063 62.300 0.025 0.000 1.038 242 V CB 1.239 33.089 31.823 0.045 0.000 0.980 242 V HN 0.433 nan 8.190 nan 0.000 0.481 243 V N 6.129 125.892 119.914 -0.251 0.000 2.588 243 V HA 0.538 4.657 4.120 -0.001 0.000 0.304 243 V C -0.246 175.604 176.094 -0.407 0.000 1.042 243 V CA -0.568 61.480 62.300 -0.419 0.000 0.877 243 V CB 1.860 33.162 31.823 -0.868 0.000 0.996 243 V HN 0.828 nan 8.190 nan 0.000 0.425 244 M N 4.150 123.611 119.600 -0.232 0.000 2.311 244 M HA 0.624 5.104 4.480 -0.001 0.000 0.325 244 M C -1.105 174.946 176.300 -0.415 0.000 1.061 244 M CA -0.741 54.397 55.300 -0.271 0.000 0.957 244 M CB 2.321 34.846 32.600 -0.125 0.000 1.646 244 M HN 0.382 nan 8.290 nan 0.000 0.434 245 V N 3.874 123.454 119.914 -0.556 0.000 2.435 245 V HA 0.598 4.718 4.120 -0.001 0.000 0.290 245 V C -0.810 174.900 176.094 -0.640 0.000 1.030 245 V CA -0.374 61.648 62.300 -0.464 0.000 0.881 245 V CB 1.063 32.679 31.823 -0.344 0.000 0.983 245 V HN 0.637 nan 8.190 nan 0.000 0.445 246 F N 1.258 121.183 119.950 -0.041 0.000 2.664 246 F HA 0.562 5.089 4.527 -0.001 0.000 0.329 246 F C 0.435 176.237 175.800 0.002 0.000 1.090 246 F CA -1.227 56.770 58.000 -0.006 0.000 0.978 246 F CB 1.170 40.166 39.000 -0.006 0.000 1.378 246 F HN 0.591 nan 8.300 nan 0.000 0.495 247 E N 0.113 120.449 120.200 0.225 0.000 2.374 247 E HA 0.480 4.830 4.350 -0.001 0.000 0.260 247 E C -1.206 175.465 176.600 0.119 0.000 1.101 247 E CA -0.729 55.753 56.400 0.137 0.000 0.907 247 E CB 1.242 31.003 29.700 0.102 0.000 1.014 247 E HN 0.292 nan 8.360 nan 0.000 0.427 248 V N 2.925 122.894 119.914 0.092 0.000 2.455 248 V HA 0.139 4.259 4.120 -0.001 0.000 0.273 248 V C -0.103 176.011 176.094 0.032 0.000 1.045 248 V CA -0.393 61.943 62.300 0.060 0.000 0.976 248 V CB 0.341 32.202 31.823 0.063 0.000 0.993 248 V HN 0.500 nan 8.190 nan 0.000 0.475 249 L N 3.905 125.133 121.223 0.009 0.000 2.313 249 L HA 0.780 5.119 4.340 -0.001 0.000 0.268 249 L C 1.028 177.887 176.870 -0.018 0.000 1.010 249 L CA 0.443 55.281 54.840 -0.003 0.000 0.814 249 L CB 1.562 43.616 42.059 -0.009 0.000 1.304 249 L HN 0.680 nan 8.230 nan 0.000 0.441 250 G N 0.021 108.809 108.800 -0.020 0.000 2.441 250 G HA2 0.123 4.083 3.960 -0.001 0.000 0.258 250 G HA3 0.123 4.083 3.960 -0.001 0.000 0.258 250 G C -0.089 174.789 174.900 -0.036 0.000 1.487 250 G CA -0.377 44.705 45.100 -0.029 0.000 1.058 250 G HN 0.620 nan 8.290 nan 0.000 0.552 251 E N 0.195 120.371 120.200 -0.039 0.000 2.369 251 E HA 0.180 4.529 4.350 -0.001 0.000 0.255 251 E C 0.038 176.611 176.600 -0.045 0.000 1.172 251 E CA -0.327 56.048 56.400 -0.043 0.000 0.932 251 E CB 0.512 30.186 29.700 -0.043 0.000 1.040 251 E HN 0.576 nan 8.360 nan 0.000 0.454 252 N N 0.215 118.887 118.700 -0.046 0.000 2.405 252 N HA 0.004 4.743 4.740 -0.001 0.000 0.269 252 N C 0.364 175.844 175.510 -0.051 0.000 1.249 252 N CA -0.441 52.580 53.050 -0.049 0.000 0.974 252 N CB 0.327 38.784 38.487 -0.049 0.000 1.204 252 N HN 0.262 nan 8.380 nan 0.000 0.565 253 L N -0.336 120.854 121.223 -0.055 0.000 2.191 253 L HA 0.070 4.409 4.340 -0.001 0.000 0.212 253 L C 2.020 178.853 176.870 -0.063 0.000 1.103 253 L CA 1.062 55.865 54.840 -0.060 0.000 0.769 253 L CB -1.071 40.952 42.059 -0.059 0.000 0.908 253 L HN 0.656 nan 8.230 nan 0.000 0.438 254 L N -1.249 119.945 121.223 -0.049 0.000 2.127 254 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 254 L C 2.484 179.321 176.870 -0.055 0.000 1.089 254 L CA 1.272 56.086 54.840 -0.044 0.000 0.757 254 L CB -0.349 41.708 42.059 -0.005 0.000 0.899 254 L HN 0.338 nan 8.230 nan 0.000 0.434 255 A N -0.422 122.370 122.820 -0.046 0.000 1.873 255 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 255 A C 2.092 179.648 177.584 -0.047 0.000 1.186 255 A CA 1.487 53.499 52.037 -0.042 0.000 0.616 255 A CB -0.681 18.294 19.000 -0.040 0.000 0.823 255 A HN 0.357 nan 8.150 nan 0.000 0.442 256 L N 0.214 121.406 121.223 -0.052 0.000 2.046 256 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 256 L C 2.196 179.061 176.870 -0.008 0.000 1.077 256 L CA 1.675 56.497 54.840 -0.031 0.000 0.747 256 L CB -0.516 41.495 42.059 -0.080 0.000 0.896 256 L HN 0.451 nan 8.230 nan 0.000 0.432 257 I N -0.549 119.962 120.570 -0.098 0.000 2.163 257 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 257 I C 2.376 178.338 176.117 -0.258 0.000 1.085 257 I CA 1.593 62.772 61.300 -0.201 0.000 1.347 257 I CB -0.412 37.408 38.000 -0.301 0.000 1.044 257 I HN 0.263 nan 8.210 nan 0.000 0.408 258 K N 0.685 120.961 120.400 -0.207 0.000 2.148 258 K HA -0.194 4.125 4.320 -0.001 0.000 0.204 258 K C 2.111 178.692 176.600 -0.031 0.000 1.050 258 K CA 0.947 57.174 56.287 -0.100 0.000 0.942 258 K CB -0.163 32.340 32.500 0.005 0.000 0.724 258 K HN 0.214 nan 8.250 nan 0.000 0.446 259 K N 0.483 120.865 120.400 -0.029 0.000 2.152 259 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 259 K C 0.700 177.186 176.600 -0.191 0.000 1.048 259 K CA 1.403 57.638 56.287 -0.087 0.000 0.933 259 K CB 0.012 32.473 32.500 -0.065 0.000 0.721 259 K HN 0.125 nan 8.250 nan 0.000 0.447 260 Y N 1.599 121.847 120.300 -0.087 0.000 2.583 260 Y HA 0.161 4.711 4.550 -0.000 0.000 0.294 260 Y C -0.573 175.307 175.900 -0.033 0.000 1.170 260 Y CA -0.171 57.893 58.100 -0.059 0.000 1.265 260 Y CB 0.033 38.453 38.460 -0.067 0.000 1.119 260 Y HN 0.132 nan 8.280 nan 0.000 0.522 261 E N -0.389 119.849 120.200 0.065 0.000 2.199 261 E HA -0.342 4.008 4.350 -0.001 0.000 0.208 261 E C -0.470 176.260 176.600 0.218 0.000 1.310 261 E CA 0.807 57.289 56.400 0.137 0.000 0.709 261 E CB -1.810 27.936 29.700 0.076 0.000 1.127 261 E HN 0.713 nan 8.360 nan 0.000 0.354 262 H N -2.530 116.558 119.070 0.031 0.000 2.806 262 H HA -0.250 4.305 4.556 -0.001 0.000 0.303 262 H C 1.300 176.640 175.328 0.019 0.000 1.089 262 H CA 1.693 57.744 56.048 0.005 0.000 1.165 262 H CB -0.984 28.769 29.762 -0.014 0.000 1.350 262 H HN 0.424 nan 8.280 nan 0.000 0.373 263 R N 0.108 120.681 120.500 0.122 0.000 2.246 263 R HA 0.296 4.636 4.340 -0.001 0.000 0.199 263 R C 0.905 177.232 176.300 0.046 0.000 0.984 263 R CA 0.628 56.786 56.100 0.095 0.000 1.015 263 R CB 0.858 31.216 30.300 0.098 0.000 0.930 263 R HN 0.408 nan 8.270 nan 0.000 0.475 264 G N 0.984 109.793 108.800 0.015 0.000 2.627 264 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.680 264 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.680 264 G C -0.856 173.967 174.900 -0.127 0.000 1.341 264 G CA -1.092 43.967 45.100 -0.068 0.000 0.835 264 G HN 0.022 nan 8.290 nan 0.000 0.643 265 I N 2.559 122.987 120.570 -0.237 0.000 2.396 265 I HA 0.311 4.481 4.170 -0.001 0.000 0.292 265 I C -1.723 174.222 176.117 -0.285 0.000 0.999 265 I CA -2.156 58.851 61.300 -0.489 0.000 1.310 265 I CB 1.809 39.586 38.000 -0.372 0.000 1.404 265 I HN 0.216 nan 8.210 nan 0.000 0.496 266 P HA 0.022 nan 4.420 nan 0.000 0.264 266 P C 0.780 178.038 177.300 -0.070 0.000 1.183 266 P CA 0.048 63.097 63.100 -0.085 0.000 0.763 266 P CB 0.478 32.180 31.700 0.004 0.000 0.807 267 L N 3.456 124.640 121.223 -0.064 0.000 2.187 267 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 267 L C 2.108 178.832 176.870 -0.243 0.000 1.100 267 L CA 1.383 56.164 54.840 -0.100 0.000 0.765 267 L CB -0.854 41.176 42.059 -0.050 0.000 0.904 267 L HN 0.503 nan 8.230 nan 0.000 0.437 268 I N -3.890 116.489 120.570 -0.319 0.000 2.530 268 I HA -0.299 3.871 4.170 -0.001 0.000 0.257 268 I C 2.076 177.923 176.117 -0.449 0.000 1.179 268 I CA 1.629 62.667 61.300 -0.437 0.000 1.440 268 I CB -0.594 37.082 38.000 -0.539 0.000 1.087 268 I HN 0.122 nan 8.210 nan 0.000 0.440 269 Y N 0.846 121.050 120.300 -0.160 0.000 2.343 269 Y HA 0.079 4.628 4.550 -0.001 0.000 0.294 269 Y C 2.671 178.485 175.900 -0.143 0.000 1.122 269 Y CA 0.575 58.588 58.100 -0.144 0.000 1.173 269 Y CB -0.246 38.120 38.460 -0.156 0.000 1.077 269 Y HN -0.113 nan 8.280 nan 0.000 0.542 270 V N 0.837 120.757 119.914 0.010 0.000 2.332 270 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 270 V C 1.994 178.051 176.094 -0.062 0.000 1.055 270 V CA 2.023 64.322 62.300 -0.002 0.000 1.038 270 V CB -0.606 31.247 31.823 0.050 0.000 0.651 270 V HN 0.361 nan 8.190 nan 0.000 0.450 271 K N -0.320 119.937 120.400 -0.237 0.000 2.057 271 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 271 K C 2.323 178.798 176.600 -0.208 0.000 1.049 271 K CA 1.556 57.625 56.287 -0.363 0.000 0.931 271 K CB -0.233 31.904 32.500 -0.604 0.000 0.714 271 K HN 0.563 nan 8.250 nan 0.000 0.440 272 Q N 0.559 120.264 119.800 -0.159 0.000 2.084 272 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 272 Q C 2.193 178.137 176.000 -0.094 0.000 0.978 272 Q CA 1.337 57.072 55.803 -0.114 0.000 0.844 272 Q CB -0.184 28.515 28.738 -0.065 0.000 0.898 272 Q HN 0.327 nan 8.270 nan 0.000 0.426 273 I N 0.404 120.942 120.570 -0.053 0.000 2.179 273 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 273 I C 2.334 178.433 176.117 -0.030 0.000 1.088 273 I CA 0.970 62.245 61.300 -0.041 0.000 1.357 273 I CB -0.220 37.773 38.000 -0.012 0.000 1.051 273 I HN 0.081 nan 8.210 nan 0.000 0.409 274 S N 0.423 116.133 115.700 0.017 0.000 2.348 274 S HA -0.245 4.225 4.470 -0.001 0.000 0.221 274 S C 2.020 176.664 174.600 0.072 0.000 1.033 274 S CA 1.485 59.750 58.200 0.108 0.000 1.010 274 S CB -0.286 63.065 63.200 0.252 0.000 0.891 274 S HN 0.323 nan 8.310 nan 0.000 0.442 275 K N 0.916 121.312 120.400 -0.007 0.000 2.097 275 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 275 K C 2.360 178.902 176.600 -0.098 0.000 1.049 275 K CA 1.211 57.479 56.287 -0.032 0.000 0.933 275 K CB -0.083 32.366 32.500 -0.085 0.000 0.717 275 K HN 0.357 nan 8.250 nan 0.000 0.442 276 Q N 0.317 119.992 119.800 -0.210 0.000 2.123 276 Q HA -0.098 4.241 4.340 -0.001 0.000 0.199 276 Q C 2.140 177.985 176.000 -0.259 0.000 0.966 276 Q CA 0.980 56.502 55.803 -0.468 0.000 0.845 276 Q CB -0.018 28.276 28.738 -0.741 0.000 0.907 276 Q HN 0.348 nan 8.270 nan 0.000 0.439 277 L N 0.634 121.786 121.223 -0.120 0.000 2.046 277 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 277 L C 2.071 178.938 176.870 -0.005 0.000 1.077 277 L CA 1.262 56.076 54.840 -0.043 0.000 0.747 277 L CB -0.165 41.883 42.059 -0.017 0.000 0.896 277 L HN 0.332 nan 8.230 nan 0.000 0.432 278 L N -0.691 120.545 121.223 0.022 0.000 2.056 278 L HA -0.254 4.086 4.340 -0.001 0.000 0.207 278 L C 2.533 179.436 176.870 0.055 0.000 1.078 278 L CA 0.990 55.864 54.840 0.057 0.000 0.749 278 L CB -0.425 41.697 42.059 0.104 0.000 0.901 278 L HN 0.296 nan 8.230 nan 0.000 0.433 279 L N -0.448 120.799 121.223 0.040 0.000 2.083 279 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 279 L C 2.648 179.587 176.870 0.116 0.000 1.083 279 L CA 1.274 56.160 54.840 0.076 0.000 0.752 279 L CB -0.986 41.118 42.059 0.075 0.000 0.899 279 L HN 0.296 nan 8.230 nan 0.000 0.433 280 G N -0.015 108.845 108.800 0.101 0.000 2.404 280 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.215 280 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.215 280 G C 1.605 176.563 174.900 0.096 0.000 1.174 280 G CA 0.450 45.631 45.100 0.135 0.000 0.780 280 G HN 0.219 nan 8.290 nan 0.000 0.537 281 L N 0.456 121.673 121.223 -0.009 0.000 2.083 281 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 281 L C 2.516 179.238 176.870 -0.246 0.000 1.083 281 L CA 1.382 56.097 54.840 -0.209 0.000 0.752 281 L CB -0.325 41.619 42.059 -0.191 0.000 0.899 281 L HN 0.243 nan 8.230 nan 0.000 0.433 282 D N -0.635 119.762 120.400 -0.004 0.000 2.117 282 D HA -0.287 4.352 4.640 -0.001 0.000 0.197 282 D C 2.087 178.462 176.300 0.124 0.000 0.987 282 D CA 1.204 55.256 54.000 0.087 0.000 0.829 282 D CB -0.069 40.799 40.800 0.113 0.000 0.961 282 D HN 0.310 nan 8.370 nan 0.000 0.460 283 Y N 0.569 120.882 120.300 0.023 0.000 2.145 283 Y HA -0.121 4.429 4.550 -0.001 0.000 0.286 283 Y C 2.201 178.135 175.900 0.056 0.000 1.145 283 Y CA 1.695 59.822 58.100 0.046 0.000 1.148 283 Y CB -0.359 38.130 38.460 0.049 0.000 0.981 283 Y HN -0.014 nan 8.280 nan 0.000 0.507 284 M N -0.914 118.674 119.600 -0.021 0.000 2.067 284 M HA -0.256 4.224 4.480 -0.001 0.000 0.260 284 M C 2.147 178.478 176.300 0.053 0.000 1.069 284 M CA 1.818 57.078 55.300 -0.066 0.000 1.117 284 M CB -0.658 31.943 32.600 0.001 0.000 1.334 284 M HN 0.306 nan 8.290 nan 0.000 0.407 285 H N 0.075 119.195 119.070 0.084 0.000 2.270 285 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 285 H C 2.237 177.602 175.328 0.062 0.000 1.077 285 H CA 1.590 57.717 56.048 0.133 0.000 1.294 285 H CB -0.527 29.400 29.762 0.276 0.000 1.371 285 H HN 0.320 nan 8.280 nan 0.000 0.491 286 R N -0.114 120.491 120.500 0.175 0.000 2.062 286 R HA 0.010 4.350 4.340 -0.001 0.000 0.226 286 R C 2.538 178.824 176.300 -0.023 0.000 1.125 286 R CA 0.894 57.030 56.100 0.061 0.000 0.966 286 R CB 0.082 30.422 30.300 0.067 0.000 0.861 286 R HN 0.055 nan 8.270 nan 0.000 0.433 287 R N -0.362 120.087 120.500 -0.084 0.000 2.080 287 R HA 0.052 4.392 4.340 -0.001 0.000 0.222 287 R C 2.029 178.227 176.300 -0.170 0.000 1.107 287 R CA 1.169 57.182 56.100 -0.144 0.000 0.980 287 R CB -0.137 30.033 30.300 -0.216 0.000 0.879 287 R HN 0.206 nan 8.270 nan 0.000 0.439 288 C N -1.657 117.499 119.300 -0.239 0.000 2.527 288 C HA 0.387 4.846 4.460 -0.001 0.000 0.280 288 C C 1.316 176.385 174.990 0.132 0.000 1.353 288 C CA 0.376 59.342 59.018 -0.087 0.000 1.749 288 C CB -0.361 27.272 27.740 -0.178 0.000 2.088 288 C HN 0.711 nan 8.230 nan 0.000 0.508 289 G N 1.185 110.052 108.800 0.111 0.000 2.212 289 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.255 289 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.255 289 G C -0.326 174.824 174.900 0.416 0.000 1.062 289 G CA -0.022 45.228 45.100 0.250 0.000 0.815 289 G HN 0.551 nan 8.290 nan 0.000 0.497 290 I N -0.150 120.544 120.570 0.207 0.000 2.569 290 I HA 0.600 4.770 4.170 -0.001 0.000 0.296 290 I C 0.341 176.574 176.117 0.194 0.000 1.028 290 I CA -1.319 60.020 61.300 0.064 0.000 1.082 290 I CB 2.017 39.936 38.000 -0.135 0.000 1.264 290 I HN -0.020 nan 8.210 nan 0.000 0.429 291 I N 4.121 124.764 120.570 0.120 0.000 2.433 291 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 291 I C 0.993 177.187 176.117 0.128 0.000 1.001 291 I CA -0.602 60.813 61.300 0.192 0.000 1.119 291 I CB 1.853 39.939 38.000 0.142 0.000 1.289 291 I HN 0.682 nan 8.210 nan 0.000 0.438 292 H N 4.615 123.745 119.070 0.100 0.000 2.333 292 H HA -0.135 4.420 4.556 -0.001 0.000 0.302 292 H C 1.573 176.901 175.328 0.000 0.000 1.075 292 H CA 2.571 58.642 56.048 0.038 0.000 1.348 292 H CB 0.643 30.427 29.762 0.038 0.000 1.393 292 H HN 0.944 nan 8.280 nan 0.000 0.509 293 T N -2.025 112.613 114.554 0.139 0.000 7.679 293 T HA -0.260 4.089 4.350 -0.001 0.000 0.300 293 T C 0.229 174.959 174.700 0.050 0.000 2.098 293 T CA 1.795 63.878 62.100 -0.029 0.000 3.313 293 T CB -1.983 66.796 68.868 -0.147 0.000 1.898 293 T HN 0.474 nan 8.240 nan 0.000 1.144 294 D N 0.268 120.852 120.400 0.308 0.000 2.992 294 D HA 0.383 5.023 4.640 -0.001 0.000 0.372 294 D C -0.207 176.175 176.300 0.137 0.000 1.374 294 D CA -0.640 53.489 54.000 0.215 0.000 0.769 294 D CB -0.078 40.817 40.800 0.158 0.000 1.215 294 D HN 0.550 nan 8.370 nan 0.000 0.473 295 I N 2.460 123.012 120.570 -0.030 0.000 2.533 295 I HA 0.208 4.378 4.170 -0.001 0.000 0.284 295 I C 0.613 176.539 176.117 -0.318 0.000 1.109 295 I CA 0.416 61.561 61.300 -0.258 0.000 1.412 295 I CB 0.031 37.926 38.000 -0.174 0.000 1.396 295 I HN 0.278 nan 8.210 nan 0.000 0.543 296 K N 6.955 127.110 120.400 -0.409 0.000 2.642 296 K HA 0.414 4.734 4.320 -0.001 0.000 0.290 296 K C -2.801 173.587 176.600 -0.352 0.000 1.006 296 K CA -1.122 54.739 56.287 -0.709 0.000 0.869 296 K CB 1.466 33.447 32.500 -0.866 0.000 1.499 296 K HN -0.014 nan 8.250 nan 0.000 0.403 297 P HA -0.228 nan 4.420 nan 0.000 0.216 297 P C 0.403 177.650 177.300 -0.088 0.000 1.150 297 P CA 1.605 64.640 63.100 -0.108 0.000 0.843 297 P CB 0.163 31.844 31.700 -0.031 0.000 0.787 298 E N -0.275 119.876 120.200 -0.081 0.000 2.204 298 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 298 E C 1.402 177.962 176.600 -0.067 0.000 0.989 298 E CA 0.806 57.173 56.400 -0.055 0.000 0.824 298 E CB -0.908 28.774 29.700 -0.029 0.000 0.756 298 E HN 0.291 nan 8.360 nan 0.000 0.477 299 N N 0.027 118.674 118.700 -0.087 0.000 2.314 299 N HA 0.047 4.787 4.740 -0.001 0.000 0.200 299 N C -0.952 174.506 175.510 -0.086 0.000 1.135 299 N CA 0.139 53.149 53.050 -0.067 0.000 0.835 299 N CB 0.910 39.382 38.487 -0.025 0.000 0.989 299 N HN -0.061 nan 8.380 nan 0.000 0.478 300 V N 2.022 121.883 119.914 -0.089 0.000 2.407 300 V HA 0.394 4.513 4.120 -0.001 0.000 0.291 300 V C -0.028 176.033 176.094 -0.054 0.000 1.018 300 V CA -0.704 61.552 62.300 -0.073 0.000 0.842 300 V CB 1.886 33.661 31.823 -0.080 0.000 0.996 300 V HN -0.011 nan 8.190 nan 0.000 0.426 301 L N 6.069 127.268 121.223 -0.040 0.000 2.344 301 L HA 0.763 5.103 4.340 -0.001 0.000 0.272 301 L C 0.100 176.959 176.870 -0.018 0.000 1.035 301 L CA -0.446 54.373 54.840 -0.035 0.000 0.807 301 L CB 1.735 43.770 42.059 -0.039 0.000 1.237 301 L HN 0.758 nan 8.230 nan 0.000 0.442 302 M N 1.037 120.625 119.600 -0.021 0.000 2.970 302 M HA 0.769 5.248 4.480 -0.001 0.000 0.284 302 M C -1.877 174.417 176.300 -0.011 0.000 1.254 302 M CA -0.559 54.735 55.300 -0.010 0.000 0.744 302 M CB 2.918 35.504 32.600 -0.024 0.000 1.758 302 M HN 0.603 nan 8.290 nan 0.000 0.428 303 E N 0.768 120.965 120.200 -0.006 0.000 2.857 303 E HA 0.233 4.582 4.350 -0.001 0.000 0.309 303 E C -2.132 174.470 176.600 0.003 0.000 1.113 303 E CA -0.600 55.797 56.400 -0.007 0.000 0.906 303 E CB 0.569 30.268 29.700 -0.001 0.000 1.191 303 E HN 0.621 nan 8.360 nan 0.000 0.449 304 I N 2.358 122.928 120.570 -0.000 0.000 2.634 304 I HA 0.060 4.230 4.170 -0.001 0.000 0.284 304 I C 1.426 177.555 176.117 0.020 0.000 1.124 304 I CA 0.125 61.434 61.300 0.016 0.000 1.417 304 I CB 1.144 39.152 38.000 0.014 0.000 1.396 304 I HN 0.612 nan 8.210 nan 0.000 0.571 305 V N 3.474 123.406 119.914 0.029 0.000 3.048 305 V HA 0.216 4.335 4.120 -0.001 0.000 0.241 305 V C 0.157 176.264 176.094 0.021 0.000 1.129 305 V CA 1.062 63.377 62.300 0.024 0.000 1.128 305 V CB 0.577 32.417 31.823 0.029 0.000 0.849 305 V HN 0.921 nan 8.190 nan 0.000 0.475 540 P HA -0.050 nan 4.420 nan 0.000 0.216 540 P C 0.696 178.000 177.300 0.007 0.000 1.154 540 P CA 1.354 64.462 63.100 0.013 0.000 0.865 540 P CB -0.017 31.687 31.700 0.006 0.000 0.789 541 E N -1.810 118.393 120.200 0.004 0.000 2.479 541 E HA 0.059 4.409 4.350 -0.001 0.000 0.193 541 E C 0.094 176.683 176.600 -0.018 0.000 1.049 541 E CA -0.051 56.341 56.400 -0.013 0.000 0.870 541 E CB -0.619 29.071 29.700 -0.016 0.000 0.944 541 E HN 0.180 nan 8.360 nan 0.000 0.492 542 N N 0.514 119.226 118.700 0.021 0.000 2.747 542 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 542 N C -0.613 174.936 175.510 0.065 0.000 1.107 542 N CA 0.554 53.640 53.050 0.059 0.000 0.707 542 N CB -1.657 36.786 38.487 -0.074 0.000 1.054 542 N HN 0.244 nan 8.380 nan 0.000 0.555 543 L N 1.187 122.443 121.223 0.054 0.000 2.292 543 L HA 0.576 4.916 4.340 -0.001 0.000 0.284 543 L C 1.073 177.990 176.870 0.078 0.000 1.065 543 L CA -0.636 54.231 54.840 0.045 0.000 0.806 543 L CB 0.994 43.063 42.059 0.017 0.000 1.175 543 L HN 0.123 nan 8.230 nan 0.000 0.431 544 I N 0.536 121.156 120.570 0.084 0.000 2.892 544 I HA 0.619 4.789 4.170 -0.001 0.000 0.306 544 I C -1.028 175.124 176.117 0.058 0.000 1.078 544 I CA -0.800 60.544 61.300 0.073 0.000 1.032 544 I CB 2.167 40.219 38.000 0.088 0.000 1.229 544 I HN 0.653 nan 8.210 nan 0.000 0.435 545 Q N 4.183 124.018 119.800 0.059 0.000 2.323 545 Q HA 0.651 4.991 4.340 -0.001 0.000 0.271 545 Q C -1.756 174.296 176.000 0.086 0.000 1.048 545 Q CA -0.775 55.087 55.803 0.098 0.000 0.792 545 Q CB 2.729 31.528 28.738 0.101 0.000 1.280 545 Q HN 0.779 nan 8.270 nan 0.000 0.441 546 I N -0.390 120.252 120.570 0.120 0.000 2.957 546 I HA 0.668 4.838 4.170 -0.001 0.000 0.310 546 I C -1.335 174.870 176.117 0.148 0.000 1.063 546 I CA -0.674 60.674 61.300 0.080 0.000 1.033 546 I CB 2.153 40.161 38.000 0.013 0.000 1.230 546 I HN 0.521 nan 8.210 nan 0.000 0.447 547 K N 3.703 124.148 120.400 0.075 0.000 2.468 547 K HA 0.607 4.926 4.320 -0.001 0.000 0.252 547 K C -1.350 175.270 176.600 0.033 0.000 0.932 547 K CA -0.606 55.725 56.287 0.074 0.000 0.794 547 K CB 2.453 34.980 32.500 0.045 0.000 1.241 547 K HN 0.582 nan 8.250 nan 0.000 0.428 548 I N 3.013 123.610 120.570 0.046 0.000 2.436 548 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 548 I C 0.321 176.467 176.117 0.048 0.000 1.083 548 I CA 0.050 61.361 61.300 0.018 0.000 1.372 548 I CB 0.929 38.948 38.000 0.032 0.000 1.408 548 I HN 0.670 nan 8.210 nan 0.000 0.516 549 A N 4.551 127.388 122.820 0.029 0.000 2.373 549 A HA 0.535 4.855 4.320 -0.001 0.000 0.291 549 A C -0.042 177.587 177.584 0.075 0.000 1.171 549 A CA -0.416 51.615 52.037 -0.010 0.000 0.922 549 A CB 0.739 19.677 19.000 -0.103 0.000 1.400 549 A HN 0.731 nan 8.150 nan 0.000 0.474 550 D N -1.218 119.134 120.400 -0.079 0.000 2.956 550 D HA -0.118 4.522 4.640 -0.001 0.000 0.240 550 D C -0.173 176.059 176.300 -0.113 0.000 1.141 550 D CA 0.572 54.522 54.000 -0.083 0.000 0.820 550 D CB -1.231 39.544 40.800 -0.041 0.000 0.988 550 D HN 0.431 nan 8.370 nan 0.000 0.417 551 L N 0.652 121.813 121.223 -0.104 0.000 2.672 551 L HA 0.221 4.561 4.340 -0.001 0.000 0.236 551 L C 2.396 179.237 176.870 -0.049 0.000 1.186 551 L CA 0.492 55.234 54.840 -0.164 0.000 0.977 551 L CB -0.171 41.856 42.059 -0.055 0.000 1.203 551 L HN 0.414 nan 8.230 nan 0.000 0.448 552 G N 0.118 108.928 108.800 0.017 0.000 2.535 552 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 552 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 552 G C 1.149 176.207 174.900 0.264 0.000 1.122 552 G CA 0.379 45.641 45.100 0.269 0.000 0.769 552 G HN 0.424 nan 8.290 nan 0.000 0.549 553 N N -0.035 118.697 118.700 0.053 0.000 2.159 553 N HA 0.216 4.956 4.740 -0.001 0.000 0.217 553 N C 0.928 176.442 175.510 0.007 0.000 1.223 553 N CA 0.144 53.229 53.050 0.057 0.000 0.896 553 N CB 0.909 39.407 38.487 0.018 0.000 1.064 553 N HN 0.264 nan 8.380 nan 0.000 0.518 554 A N 1.208 123.980 122.820 -0.081 0.000 2.448 554 A HA 0.398 4.718 4.320 -0.001 0.000 0.239 554 A C 0.888 178.465 177.584 -0.011 0.000 1.080 554 A CA -0.057 51.915 52.037 -0.109 0.000 0.779 554 A CB 0.055 18.947 19.000 -0.181 0.000 1.026 554 A HN 0.497 nan 8.150 nan 0.000 0.499 555 C N -1.702 117.517 119.300 -0.135 0.000 3.335 555 C HA 0.918 5.378 4.460 -0.001 0.000 0.356 555 C C -1.140 173.629 174.990 -0.368 0.000 1.570 555 C CA -1.396 57.447 59.018 -0.293 0.000 1.271 555 C CB -0.131 27.474 27.740 -0.227 0.000 1.873 555 C HN 0.886 nan 8.230 nan 0.000 0.439 556 W N -0.153 121.047 121.300 -0.166 0.000 2.497 556 W HA 0.567 5.227 4.660 -0.000 0.000 0.359 556 W C 1.292 177.804 176.519 -0.011 0.000 1.131 556 W CA -0.566 56.752 57.345 -0.046 0.000 1.280 556 W CB 0.348 29.721 29.460 -0.145 0.000 1.319 556 W HN 0.902 nan 8.180 nan 0.000 0.626 557 Y N -0.161 120.302 120.300 0.271 0.000 2.352 557 Y HA -0.151 4.399 4.550 -0.001 0.000 0.292 557 Y C 1.405 177.338 175.900 0.054 0.000 1.136 557 Y CA 1.646 59.840 58.100 0.157 0.000 1.227 557 Y CB -0.383 38.144 38.460 0.112 0.000 0.991 557 Y HN 0.343 nan 8.280 nan 0.000 0.545 558 D N 0.282 120.114 120.400 -0.947 0.000 2.402 558 D HA 0.074 4.714 4.640 -0.001 0.000 0.216 558 D C -0.294 175.757 176.300 -0.415 0.000 1.128 558 D CA -0.004 53.538 54.000 -0.763 0.000 0.833 558 D CB 0.005 40.209 40.800 -0.994 0.000 0.971 558 D HN 0.666 nan 8.370 nan 0.000 0.503 559 E N 0.514 120.576 120.200 -0.229 0.000 2.640 559 E HA 0.087 4.437 4.350 -0.001 0.000 0.360 559 E C -1.406 175.120 176.600 -0.125 0.000 1.014 559 E CA -0.543 55.755 56.400 -0.171 0.000 0.757 559 E CB 0.324 29.926 29.700 -0.162 0.000 1.565 559 E HN -0.041 nan 8.360 nan 0.000 0.381 560 H N 2.552 121.451 119.070 -0.285 0.000 2.610 560 H HA 0.136 4.692 4.556 -0.001 0.000 0.336 560 H C 0.156 175.425 175.328 -0.099 0.000 1.087 560 H CA 0.071 55.994 56.048 -0.209 0.000 1.405 560 H CB 0.514 30.116 29.762 -0.268 0.000 1.460 560 H HN 0.557 nan 8.280 nan 0.000 0.538 561 Y N 0.820 121.264 120.300 0.240 0.000 2.448 561 Y HA 0.075 4.625 4.550 -0.001 0.000 0.289 561 Y C 0.525 176.515 175.900 0.149 0.000 1.114 561 Y CA 0.451 58.644 58.100 0.154 0.000 1.235 561 Y CB 1.006 39.530 38.460 0.107 0.000 1.045 561 Y HN 0.421 nan 8.280 nan 0.000 0.554 562 T N -1.014 113.753 114.554 0.354 0.000 2.886 562 T HA 0.101 4.451 4.350 -0.001 0.000 0.330 562 T C -0.204 174.723 174.700 0.377 0.000 1.488 562 T CA -0.828 61.442 62.100 0.282 0.000 1.054 562 T CB 1.271 70.254 68.868 0.191 0.000 1.348 562 T HN -0.050 nan 8.240 nan 0.000 0.489 563 N N 0.495 119.395 118.700 0.333 0.000 2.336 563 N HA 0.077 4.816 4.740 -0.001 0.000 0.189 563 N C 0.092 175.697 175.510 0.160 0.000 1.113 563 N CA 0.136 53.438 53.050 0.420 0.000 0.858 563 N CB 0.458 39.186 38.487 0.402 0.000 0.970 563 N HN 0.344 nan 8.380 nan 0.000 0.471 564 S N 1.936 117.693 115.700 0.095 0.000 3.729 564 S HA 0.304 4.773 4.470 -0.001 0.000 0.235 564 S C 0.609 175.179 174.600 -0.050 0.000 1.367 564 S CA -0.544 57.660 58.200 0.007 0.000 0.907 564 S CB -0.429 62.786 63.200 0.026 0.000 1.471 564 S HN 0.255 nan 8.310 nan 0.000 0.476 565 I N -1.053 119.417 120.570 -0.166 0.000 3.023 565 I HA 0.647 4.816 4.170 -0.001 0.000 0.312 565 I C -0.703 175.295 176.117 -0.197 0.000 1.056 565 I CA -1.153 60.009 61.300 -0.230 0.000 1.033 565 I CB 1.141 38.838 38.000 -0.505 0.000 1.233 565 I HN 0.347 nan 8.210 nan 0.000 0.462 566 Q N 0.582 120.305 119.800 -0.128 0.000 3.243 566 Q HA -0.097 4.242 4.340 -0.001 0.000 0.024 566 Q C -0.929 175.089 176.000 0.030 0.000 1.715 566 Q CA 0.554 56.336 55.803 -0.035 0.000 0.237 566 Q CB -0.713 27.990 28.738 -0.057 0.000 0.590 566 Q HN 0.873 nan 8.270 nan 0.000 0.322 567 T N 1.468 116.094 114.554 0.120 0.000 2.869 567 T HA 0.207 4.557 4.350 -0.001 0.000 0.295 567 T C 1.132 175.938 174.700 0.176 0.000 0.987 567 T CA -0.132 62.067 62.100 0.166 0.000 1.109 567 T CB 1.278 70.291 68.868 0.241 0.000 0.932 567 T HN 0.603 nan 8.240 nan 0.000 0.518 568 R N 2.513 123.042 120.500 0.049 0.000 2.307 568 R HA -0.283 4.057 4.340 -0.001 0.000 0.224 568 R C 1.778 177.967 176.300 -0.184 0.000 1.106 568 R CA 2.535 58.583 56.100 -0.088 0.000 0.840 568 R CB -0.652 29.558 30.300 -0.151 0.000 0.952 568 R HN 0.740 nan 8.270 nan 0.000 0.401 569 E N -1.535 118.488 120.200 -0.295 0.000 2.401 569 E HA -0.145 4.204 4.350 -0.001 0.000 0.199 569 E C 1.019 177.433 176.600 -0.310 0.000 1.023 569 E CA 1.309 57.432 56.400 -0.462 0.000 0.859 569 E CB -0.039 29.197 29.700 -0.774 0.000 0.780 569 E HN 0.619 nan 8.360 nan 0.000 0.523 570 Y N -0.631 119.783 120.300 0.190 0.000 2.507 570 Y HA 0.264 4.813 4.550 -0.001 0.000 0.254 570 Y C 0.683 176.766 175.900 0.304 0.000 1.171 570 Y CA -0.615 57.659 58.100 0.289 0.000 1.238 570 Y CB 0.213 38.792 38.460 0.197 0.000 1.148 570 Y HN -0.199 nan 8.280 nan 0.000 0.525 571 R N 1.958 122.621 120.500 0.271 0.000 2.491 571 R HA 0.237 4.576 4.340 -0.001 0.000 0.283 571 R C 0.442 176.607 176.300 -0.224 0.000 1.072 571 R CA 0.096 56.226 56.100 0.049 0.000 1.048 571 R CB 0.547 30.840 30.300 -0.011 0.000 0.983 571 R HN 0.269 nan 8.270 nan 0.000 0.450 572 S N 4.458 119.838 115.700 -0.533 0.000 2.669 572 S HA 0.299 4.769 4.470 -0.001 0.000 0.270 572 S C -1.709 172.330 174.600 -0.935 0.000 1.225 572 S CA -1.225 56.238 58.200 -1.228 0.000 0.991 572 S CB 1.495 64.247 63.200 -0.747 0.000 0.987 572 S HN 0.564 nan 8.310 nan 0.000 0.552 573 P HA -0.065 nan 4.420 nan 0.000 0.217 573 P C 0.745 177.826 177.300 -0.365 0.000 1.151 573 P CA 1.183 63.893 63.100 -0.650 0.000 0.828 573 P CB -0.059 31.282 31.700 -0.598 0.000 0.788 574 E N 0.262 120.302 120.200 -0.265 0.000 2.085 574 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 574 E C 2.173 178.749 176.600 -0.040 0.000 0.994 574 E CA 1.013 57.373 56.400 -0.066 0.000 0.801 574 E CB -1.472 28.276 29.700 0.080 0.000 0.743 574 E HN 0.078 nan 8.360 nan 0.000 0.453 575 V N 0.855 120.675 119.914 -0.157 0.000 2.453 575 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 575 V C 2.204 178.191 176.094 -0.179 0.000 1.048 575 V CA 1.263 63.459 62.300 -0.174 0.000 1.049 575 V CB -0.445 31.171 31.823 -0.345 0.000 0.672 575 V HN 0.234 nan 8.190 nan 0.000 0.457 576 L N -0.762 120.307 121.223 -0.257 0.000 2.046 576 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 576 L C 1.922 178.643 176.870 -0.249 0.000 1.077 576 L CA 1.269 55.937 54.840 -0.287 0.000 0.747 576 L CB -0.321 41.495 42.059 -0.406 0.000 0.896 576 L HN 0.319 nan 8.230 nan 0.000 0.432 577 L N -0.284 120.846 121.223 -0.155 0.000 2.629 577 L HA 0.222 4.561 4.340 -0.001 0.000 0.230 577 L C 1.471 178.515 176.870 0.290 0.000 1.151 577 L CA 0.667 55.541 54.840 0.058 0.000 0.924 577 L CB -0.700 41.363 42.059 0.006 0.000 1.137 577 L HN 0.301 nan 8.230 nan 0.000 0.457 578 G N -0.490 108.450 108.800 0.234 0.000 2.203 578 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.263 578 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.263 578 G C 0.606 175.663 174.900 0.261 0.000 1.012 578 G CA 0.358 45.714 45.100 0.426 0.000 0.749 578 G HN 0.667 nan 8.290 nan 0.000 0.512 579 A N 0.392 123.304 122.820 0.155 0.000 2.313 579 A HA 0.791 5.111 4.320 -0.001 0.000 0.261 579 A C -0.962 176.719 177.584 0.161 0.000 1.090 579 A CA -0.784 51.294 52.037 0.067 0.000 0.807 579 A CB 0.594 19.571 19.000 -0.038 0.000 1.055 579 A HN 0.273 nan 8.150 nan 0.000 0.492 580 P HA 0.176 nan 4.420 nan 0.000 0.270 580 P C -0.675 176.785 177.300 0.267 0.000 1.223 580 P CA 0.237 63.408 63.100 0.118 0.000 0.785 580 P CB 0.395 32.150 31.700 0.092 0.000 0.923 581 W N -0.458 120.933 121.300 0.153 0.000 3.042 581 W HA 0.726 5.386 4.660 -0.000 0.000 0.342 581 W C -1.116 175.484 176.519 0.134 0.000 1.240 581 W CA -0.989 56.419 57.345 0.104 0.000 1.166 581 W CB 1.125 30.591 29.460 0.011 0.000 1.469 581 W HN 0.659 nan 8.180 nan 0.000 0.579 582 G N -0.730 108.275 108.800 0.341 0.000 2.846 582 G HA2 0.311 4.271 3.960 -0.001 0.000 0.299 582 G HA3 0.311 4.271 3.960 -0.001 0.000 0.299 582 G C 0.012 174.892 174.900 -0.034 0.000 1.242 582 G CA 0.119 45.298 45.100 0.132 0.000 0.800 582 G HN 0.657 nan 8.290 nan 0.000 0.538 583 C N 0.473 119.598 119.300 -0.290 0.000 2.391 583 C HA -0.035 4.425 4.460 -0.001 0.000 0.276 583 C C 3.133 177.544 174.990 -0.966 0.000 1.217 583 C CA 1.668 60.269 59.018 -0.696 0.000 1.766 583 C CB -1.330 25.913 27.740 -0.829 0.000 2.046 583 C HN 0.921 nan 8.230 nan 0.000 0.475 584 G N 0.254 108.136 108.800 -1.530 0.000 2.499 584 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.221 584 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.221 584 G C 1.769 176.456 174.900 -0.355 0.000 1.109 584 G CA 1.101 45.427 45.100 -1.290 0.000 0.749 584 G HN 0.686 nan 8.290 nan 0.000 0.568 585 A N 1.100 123.790 122.820 -0.217 0.000 1.940 585 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 585 A C 2.093 179.698 177.584 0.035 0.000 1.176 585 A CA 2.016 54.011 52.037 -0.070 0.000 0.631 585 A CB -0.344 18.561 19.000 -0.157 0.000 0.814 585 A HN 0.295 nan 8.150 nan 0.000 0.446 586 D N 0.036 120.461 120.400 0.041 0.000 2.178 586 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 586 D C 1.824 178.234 176.300 0.184 0.000 0.980 586 D CA 0.882 54.972 54.000 0.151 0.000 0.842 586 D CB -0.224 40.746 40.800 0.284 0.000 0.948 586 D HN 0.358 nan 8.370 nan 0.000 0.472 587 I N 0.358 121.046 120.570 0.197 0.000 2.315 587 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 587 I C 2.358 178.584 176.117 0.181 0.000 1.117 587 I CA 0.640 62.065 61.300 0.207 0.000 1.404 587 I CB -1.131 37.042 38.000 0.287 0.000 1.071 587 I HN 0.275 nan 8.210 nan 0.000 0.419 588 W N 2.291 123.623 121.300 0.052 0.000 2.355 588 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 588 W C 2.491 179.072 176.519 0.104 0.000 1.206 588 W CA 1.799 59.180 57.345 0.060 0.000 1.284 588 W CB -0.359 29.118 29.460 0.027 0.000 1.145 588 W HN 0.104 nan 8.180 nan 0.000 0.502 589 S N 0.561 116.478 115.700 0.362 0.000 2.370 589 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 589 S C 1.693 176.408 174.600 0.192 0.000 1.033 589 S CA 2.227 60.628 58.200 0.335 0.000 1.011 589 S CB -0.879 62.471 63.200 0.249 0.000 0.852 589 S HN 0.256 nan 8.310 nan 0.000 0.457 590 T N 2.423 117.037 114.554 0.099 0.000 2.720 590 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 590 T C 2.158 176.860 174.700 0.002 0.000 1.037 590 T CA 1.287 63.413 62.100 0.043 0.000 1.144 590 T CB -0.524 68.363 68.868 0.031 0.000 0.864 590 T HN 0.491 nan 8.240 nan 0.000 0.444 591 A N 0.586 123.353 122.820 -0.088 0.000 1.902 591 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 591 A C 2.701 180.222 177.584 -0.106 0.000 1.181 591 A CA 1.541 53.469 52.037 -0.182 0.000 0.623 591 A CB -1.272 17.522 19.000 -0.343 0.000 0.818 591 A HN 0.651 nan 8.150 nan 0.000 0.443 592 C N -1.188 118.069 119.300 -0.072 0.000 2.429 592 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 592 C C 2.530 177.666 174.990 0.244 0.000 1.262 592 C CA 1.061 60.114 59.018 0.059 0.000 1.733 592 C CB -1.448 26.399 27.740 0.178 0.000 2.010 592 C HN 0.691 nan 8.230 nan 0.000 0.483 593 L N 1.176 122.573 121.223 0.289 0.000 2.027 593 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 593 L C 2.216 179.173 176.870 0.145 0.000 1.074 593 L CA 1.858 56.852 54.840 0.256 0.000 0.745 593 L CB -0.765 41.370 42.059 0.125 0.000 0.898 593 L HN 0.317 nan 8.230 nan 0.000 0.433 594 I N -1.112 119.522 120.570 0.107 0.000 2.286 594 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 594 I C 2.379 178.533 176.117 0.062 0.000 1.115 594 I CA 1.611 62.970 61.300 0.098 0.000 1.392 594 I CB -0.412 37.670 38.000 0.137 0.000 1.065 594 I HN 0.335 nan 8.210 nan 0.000 0.418 595 F N 1.724 121.620 119.950 -0.090 0.000 2.134 595 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 595 F C 2.474 178.189 175.800 -0.141 0.000 1.097 595 F CA 1.855 59.758 58.000 -0.162 0.000 1.264 595 F CB -0.175 38.695 39.000 -0.216 0.000 1.001 595 F HN 0.019 nan 8.300 nan 0.000 0.479 596 E N 0.392 120.657 120.200 0.108 0.000 2.077 596 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 596 E C 2.283 178.803 176.600 -0.132 0.000 0.989 596 E CA 1.554 57.953 56.400 -0.002 0.000 0.800 596 E CB -0.254 29.505 29.700 0.098 0.000 0.746 596 E HN 0.505 nan 8.360 nan 0.000 0.452 597 L N 0.472 121.647 121.223 -0.080 0.000 2.046 597 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 597 L C 2.461 179.247 176.870 -0.140 0.000 1.077 597 L CA 0.912 55.694 54.840 -0.096 0.000 0.747 597 L CB -0.392 41.646 42.059 -0.035 0.000 0.896 597 L HN 0.228 nan 8.230 nan 0.000 0.432 598 I N -0.248 120.217 120.570 -0.176 0.000 2.163 598 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 598 I C 2.705 178.655 176.117 -0.278 0.000 1.081 598 I CA 2.056 63.249 61.300 -0.179 0.000 1.353 598 I CB -0.495 37.361 38.000 -0.241 0.000 1.054 598 I HN 0.405 nan 8.210 nan 0.000 0.407 599 T N -2.503 111.711 114.554 -0.567 0.000 3.031 599 T HA 0.237 4.587 4.350 -0.001 0.000 0.254 599 T C 1.619 176.136 174.700 -0.305 0.000 1.060 599 T CA 0.646 62.349 62.100 -0.662 0.000 1.135 599 T CB 0.459 68.472 68.868 -1.425 0.000 0.896 599 T HN 0.540 nan 8.240 nan 0.000 0.472 600 G N 1.103 109.754 108.800 -0.248 0.000 2.157 600 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.239 600 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.239 600 G C -0.476 174.400 174.900 -0.039 0.000 0.982 600 G CA 0.100 45.131 45.100 -0.115 0.000 0.650 600 G HN 0.620 nan 8.290 nan 0.000 0.527 601 D N -0.697 119.660 120.400 -0.072 0.000 2.490 601 D HA 0.567 5.207 4.640 -0.001 0.000 0.232 601 D C 0.113 176.491 176.300 0.130 0.000 1.053 601 D CA -0.575 53.456 54.000 0.051 0.000 0.914 601 D CB 1.104 42.058 40.800 0.257 0.000 1.431 601 D HN 0.014 nan 8.370 nan 0.000 0.483 602 F N 1.001 121.072 119.950 0.201 0.000 2.518 602 F HA -0.020 4.507 4.527 -0.000 0.000 0.359 602 F C 1.718 177.552 175.800 0.057 0.000 1.118 602 F CA -0.584 57.480 58.000 0.107 0.000 1.287 602 F CB 0.735 39.750 39.000 0.026 0.000 1.132 602 F HN 0.227 nan 8.300 nan 0.000 0.587 603 L N 2.832 124.061 121.223 0.010 0.000 2.156 603 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 603 L C -0.021 176.380 176.870 -0.782 0.000 1.095 603 L CA 1.664 56.036 54.840 -0.779 0.000 0.770 603 L CB -0.449 40.955 42.059 -1.091 0.000 0.914 603 L HN 0.388 nan 8.230 nan 0.000 0.439 604 F N 0.506 120.464 119.950 0.014 0.000 2.451 604 F HA 0.530 5.057 4.527 -0.001 0.000 0.367 604 F C 0.779 176.580 175.800 0.001 0.000 1.100 604 F CA -0.257 57.782 58.000 0.066 0.000 1.171 604 F CB -0.267 38.876 39.000 0.238 0.000 1.405 604 F HN -0.043 nan 8.300 nan 0.000 0.482 614 K N 0.490 120.896 120.400 0.010 0.000 1.995 614 K HA 0.093 4.413 4.320 -0.001 0.000 0.207 614 K C 1.878 178.514 176.600 0.059 0.000 1.041 614 K CA 2.162 58.455 56.287 0.010 0.000 0.942 614 K CB -1.292 31.193 32.500 -0.025 0.000 0.731 614 K HN 0.780 nan 8.250 nan 0.000 0.439 615 D N 1.221 121.681 120.400 0.101 0.000 2.170 615 D HA -0.162 4.477 4.640 -0.001 0.000 0.193 615 D C 1.666 178.111 176.300 0.241 0.000 1.004 615 D CA 1.836 55.953 54.000 0.195 0.000 0.860 615 D CB -0.400 40.604 40.800 0.341 0.000 0.931 615 D HN 0.649 nan 8.370 nan 0.000 0.448 616 D N 0.152 120.735 120.400 0.306 0.000 2.092 616 D HA -0.129 4.511 4.640 -0.001 0.000 0.193 616 D C 1.594 177.936 176.300 0.070 0.000 0.994 616 D CA 1.210 55.358 54.000 0.246 0.000 0.828 616 D CB -0.172 40.707 40.800 0.131 0.000 0.963 616 D HN 0.249 nan 8.370 nan 0.000 0.450 617 D N -0.664 119.773 120.400 0.062 0.000 2.178 617 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 617 D C 1.873 178.221 176.300 0.079 0.000 0.980 617 D CA 0.953 54.982 54.000 0.048 0.000 0.842 617 D CB -0.276 40.550 40.800 0.042 0.000 0.948 617 D HN 0.296 nan 8.370 nan 0.000 0.472 618 H N 1.062 120.098 119.070 -0.056 0.000 2.353 618 H HA 0.024 4.580 4.556 -0.001 0.000 0.300 618 H C 2.142 177.367 175.328 -0.172 0.000 1.090 618 H CA 0.951 56.935 56.048 -0.107 0.000 1.327 618 H CB -0.418 29.253 29.762 -0.151 0.000 1.383 618 H HN 0.095 nan 8.280 nan 0.000 0.508 619 I N -0.107 120.321 120.570 -0.236 0.000 2.394 619 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 619 I C 2.565 178.582 176.117 -0.165 0.000 1.136 619 I CA 0.904 62.004 61.300 -0.334 0.000 1.425 619 I CB -0.395 37.342 38.000 -0.437 0.000 1.079 619 I HN 0.343 nan 8.210 nan 0.000 0.425 620 A N 0.302 123.070 122.820 -0.086 0.000 1.897 620 A HA -0.210 4.110 4.320 -0.001 0.000 0.215 620 A C 2.240 179.844 177.584 0.033 0.000 1.181 620 A CA 1.187 53.208 52.037 -0.026 0.000 0.620 620 A CB -0.494 18.493 19.000 -0.022 0.000 0.821 620 A HN 0.414 nan 8.150 nan 0.000 0.443 621 Q N -0.446 119.403 119.800 0.082 0.000 2.135 621 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 621 Q C 1.976 178.163 176.000 0.312 0.000 0.981 621 Q CA 1.503 57.442 55.803 0.228 0.000 0.856 621 Q CB -0.340 28.633 28.738 0.393 0.000 0.902 621 Q HN 0.743 nan 8.270 nan 0.000 0.425 622 I N 0.339 120.981 120.570 0.120 0.000 2.202 622 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 622 I C 2.078 178.317 176.117 0.203 0.000 1.091 622 I CA 0.734 62.123 61.300 0.148 0.000 1.368 622 I CB -0.238 37.644 38.000 -0.196 0.000 1.058 622 I HN 0.241 nan 8.210 nan 0.000 0.410 623 I N 0.840 121.491 120.570 0.135 0.000 2.226 623 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 623 I C 2.562 178.841 176.117 0.270 0.000 1.100 623 I CA 1.652 63.070 61.300 0.196 0.000 1.374 623 I CB -1.167 36.930 38.000 0.162 0.000 1.057 623 I HN 0.412 nan 8.210 nan 0.000 0.413 624 E N 0.814 121.116 120.200 0.170 0.000 2.153 624 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 624 E C 2.245 179.021 176.600 0.294 0.000 0.988 624 E CA 1.157 57.647 56.400 0.149 0.000 0.811 624 E CB 0.040 29.790 29.700 0.083 0.000 0.746 624 E HN 0.339 nan 8.360 nan 0.000 0.466 625 L N -0.187 121.195 121.223 0.265 0.000 2.221 625 L HA 0.109 4.449 4.340 -0.001 0.000 0.202 625 L C 1.748 178.726 176.870 0.181 0.000 1.074 625 L CA 1.103 56.061 54.840 0.196 0.000 0.795 625 L CB 0.249 42.385 42.059 0.128 0.000 0.960 625 L HN 0.163 nan 8.230 nan 0.000 0.458 626 L N -1.033 120.322 121.223 0.220 0.000 2.731 626 L HA 0.520 4.859 4.340 -0.001 0.000 0.240 626 L C 0.894 177.860 176.870 0.161 0.000 1.120 626 L CA 0.137 55.081 54.840 0.172 0.000 0.913 626 L CB -0.084 42.094 42.059 0.199 0.000 1.213 626 L HN 0.362 nan 8.230 nan 0.000 0.515 627 G N 0.504 109.445 108.800 0.235 0.000 2.610 627 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.304 627 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.304 627 G C -0.661 174.358 174.900 0.199 0.000 1.309 627 G CA -0.952 44.269 45.100 0.202 0.000 0.906 627 G HN 0.022 nan 8.290 nan 0.000 0.521 628 E N -0.486 119.802 120.200 0.147 0.000 2.437 628 E HA 0.269 4.619 4.350 -0.001 0.000 0.263 628 E C 0.513 177.159 176.600 0.077 0.000 1.030 628 E CA -0.251 56.226 56.400 0.127 0.000 0.934 628 E CB 0.650 30.399 29.700 0.082 0.000 0.943 628 E HN 0.393 nan 8.360 nan 0.000 0.444 629 L N 4.100 125.355 121.223 0.053 0.000 2.416 629 L HA 0.173 4.513 4.340 -0.001 0.000 0.272 629 L C -1.971 174.885 176.870 -0.022 0.000 1.161 629 L CA -1.283 53.558 54.840 0.002 0.000 0.845 629 L CB -0.345 41.683 42.059 -0.051 0.000 1.119 629 L HN 0.278 nan 8.230 nan 0.000 0.464 630 P HA 0.090 nan 4.420 nan 0.000 0.268 630 P C 0.586 177.885 177.300 -0.001 0.000 1.205 630 P CA -0.128 62.982 63.100 0.017 0.000 0.771 630 P CB 0.636 32.370 31.700 0.055 0.000 0.858 631 S N 2.048 117.745 115.700 -0.005 0.000 2.420 631 S HA -0.309 4.160 4.470 -0.001 0.000 0.237 631 S C 1.852 176.444 174.600 -0.013 0.000 1.023 631 S CA 1.142 59.324 58.200 -0.030 0.000 0.991 631 S CB -1.487 61.705 63.200 -0.013 0.000 0.792 631 S HN 0.514 nan 8.310 nan 0.000 0.488 632 Y N 2.512 122.771 120.300 -0.068 0.000 2.128 632 Y HA -0.120 4.430 4.550 -0.001 0.000 0.284 632 Y C 2.003 177.868 175.900 -0.059 0.000 1.154 632 Y CA 1.604 59.666 58.100 -0.062 0.000 1.149 632 Y CB -0.575 37.842 38.460 -0.071 0.000 0.976 632 Y HN 0.250 nan 8.280 nan 0.000 0.505 633 L N -0.627 120.529 121.223 -0.111 0.000 1.970 633 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 633 L C 2.544 179.285 176.870 -0.214 0.000 1.071 633 L CA 1.723 56.453 54.840 -0.183 0.000 0.751 633 L CB -0.947 41.058 42.059 -0.091 0.000 0.889 633 L HN 0.271 nan 8.230 nan 0.000 0.432 634 L N -0.448 120.648 121.223 -0.212 0.000 1.989 634 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 634 L C 2.830 179.599 176.870 -0.169 0.000 1.071 634 L CA 1.594 56.293 54.840 -0.235 0.000 0.749 634 L CB -0.720 41.150 42.059 -0.315 0.000 0.890 634 L HN 0.293 nan 8.230 nan 0.000 0.431 635 R N 0.734 121.135 120.500 -0.165 0.000 2.120 635 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 635 R C 1.219 177.425 176.300 -0.156 0.000 1.123 635 R CA 1.996 58.016 56.100 -0.134 0.000 0.975 635 R CB -0.081 30.156 30.300 -0.104 0.000 0.866 635 R HN 0.418 nan 8.270 nan 0.000 0.446 636 N N -0.741 117.808 118.700 -0.252 0.000 2.203 636 N HA 0.140 4.879 4.740 -0.001 0.000 0.207 636 N C -0.348 175.075 175.510 -0.144 0.000 1.130 636 N CA 0.363 53.270 53.050 -0.238 0.000 0.861 636 N CB 1.467 39.694 38.487 -0.433 0.000 1.005 636 N HN 0.194 nan 8.380 nan 0.000 0.507 637 G N 0.268 109.007 108.800 -0.101 0.000 2.370 637 G HA2 0.108 4.068 3.960 -0.001 0.000 0.272 637 G HA3 0.108 4.068 3.960 -0.001 0.000 0.272 637 G C 0.568 175.497 174.900 0.048 0.000 1.208 637 G CA -0.431 44.677 45.100 0.013 0.000 0.856 637 G HN 0.119 nan 8.290 nan 0.000 0.500 638 K N 1.238 121.688 120.400 0.085 0.000 2.296 638 K HA -0.007 4.312 4.320 -0.001 0.000 0.200 638 K C 0.156 176.608 176.600 -0.248 0.000 1.048 638 K CA 1.019 57.227 56.287 -0.132 0.000 0.966 638 K CB 0.148 32.469 32.500 -0.298 0.000 0.754 638 K HN 0.691 nan 8.250 nan 0.000 0.466 639 Y N -0.365 120.024 120.300 0.149 0.000 2.696 639 Y HA 0.176 4.726 4.550 -0.001 0.000 0.260 639 Y C 1.566 177.691 175.900 0.375 0.000 1.165 639 Y CA -0.374 57.858 58.100 0.220 0.000 1.189 639 Y CB -0.070 38.580 38.460 0.317 0.000 1.180 639 Y HN -0.095 nan 8.280 nan 0.000 0.538 640 T N -0.168 114.625 114.554 0.397 0.000 2.684 640 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 640 T C 2.100 177.098 174.700 0.496 0.000 1.036 640 T CA 1.904 64.264 62.100 0.433 0.000 1.148 640 T CB -0.012 68.936 68.868 0.133 0.000 0.863 640 T HN 0.184 nan 8.240 nan 0.000 0.436 641 R N 1.164 121.819 120.500 0.259 0.000 2.096 641 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 641 R C 2.347 178.732 176.300 0.143 0.000 1.127 641 R CA 1.759 57.969 56.100 0.184 0.000 0.968 641 R CB -1.191 29.157 30.300 0.080 0.000 0.861 641 R HN 0.336 nan 8.270 nan 0.000 0.440 642 T N -0.037 114.572 114.554 0.092 0.000 2.759 642 T HA -0.118 4.232 4.350 -0.001 0.000 0.269 642 T C 1.195 175.729 174.700 -0.278 0.000 1.042 642 T CA 1.767 63.784 62.100 -0.139 0.000 1.140 642 T CB -0.264 68.431 68.868 -0.287 0.000 0.864 642 T HN 0.198 nan 8.240 nan 0.000 0.455 643 F N -0.602 119.359 119.950 0.017 0.000 2.446 643 F HA 0.367 4.894 4.527 -0.001 0.000 0.292 643 F C 0.421 175.958 175.800 -0.438 0.000 1.096 643 F CA -0.421 57.423 58.000 -0.260 0.000 1.438 643 F CB 0.034 38.759 39.000 -0.459 0.000 1.107 643 F HN 0.031 nan 8.300 nan 0.000 0.546 644 F N 1.060 121.127 119.950 0.195 0.000 2.492 644 F HA 0.324 4.851 4.527 -0.001 0.000 0.327 644 F C 0.682 176.519 175.800 0.063 0.000 1.079 644 F CA -1.561 56.505 58.000 0.110 0.000 0.967 644 F CB 0.632 39.689 39.000 0.095 0.000 1.169 644 F HN -0.115 nan 8.300 nan 0.000 0.472 645 N N -0.010 118.818 118.700 0.213 0.000 2.178 645 N HA 0.434 5.174 4.740 -0.001 0.000 0.255 645 N C -0.495 175.084 175.510 0.115 0.000 1.245 645 N CA -0.319 52.805 53.050 0.123 0.000 0.893 645 N CB -0.156 38.377 38.487 0.075 0.000 1.211 645 N HN 0.523 nan 8.380 nan 0.000 0.383 650 L N 2.323 123.548 121.223 0.003 0.000 2.418 650 L HA 0.336 4.676 4.340 -0.001 0.000 0.274 650 L C 1.855 178.684 176.870 -0.068 0.000 1.135 650 L CA -0.235 54.505 54.840 -0.167 0.000 0.870 650 L CB 0.730 42.673 42.059 -0.193 0.000 1.154 650 L HN 0.926 nan 8.230 nan 0.000 0.462 651 R N 2.361 122.822 120.500 -0.065 0.000 2.091 651 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 651 R C 2.115 178.390 176.300 -0.040 0.000 1.136 651 R CA 1.728 57.807 56.100 -0.034 0.000 0.959 651 R CB -0.698 29.580 30.300 -0.036 0.000 0.856 651 R HN 0.862 nan 8.270 nan 0.000 0.437 652 N N 1.648 120.314 118.700 -0.056 0.000 2.148 652 N HA 0.017 4.757 4.740 -0.001 0.000 0.186 652 N C 0.824 176.313 175.510 -0.035 0.000 1.031 652 N CA 0.850 53.874 53.050 -0.044 0.000 0.848 652 N CB -0.248 38.212 38.487 -0.044 0.000 1.005 652 N HN -0.071 nan 8.380 nan 0.000 0.427 653 I N -0.326 120.219 120.570 -0.041 0.000 2.532 653 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 653 I C 1.438 177.536 176.117 -0.031 0.000 1.014 653 I CA -0.090 61.188 61.300 -0.035 0.000 1.340 653 I CB 1.925 39.901 38.000 -0.041 0.000 1.422 653 I HN 0.237 nan 8.210 nan 0.000 0.528 654 S N 3.299 118.983 115.700 -0.026 0.000 3.066 654 S HA 0.215 4.685 4.470 -0.001 0.000 0.235 654 S C 0.743 175.328 174.600 -0.026 0.000 0.995 654 S CA -0.036 58.153 58.200 -0.018 0.000 0.835 654 S CB 0.044 63.236 63.200 -0.014 0.000 0.814 654 S HN 0.568 nan 8.310 nan 0.000 0.594 655 K N 1.574 121.951 120.400 -0.037 0.000 2.350 655 K HA 0.370 4.690 4.320 -0.001 0.000 0.279 655 K C -1.505 175.039 176.600 -0.092 0.000 1.027 655 K CA 0.031 56.285 56.287 -0.055 0.000 0.969 655 K CB 0.265 32.733 32.500 -0.052 0.000 0.954 655 K HN 0.376 nan 8.250 nan 0.000 0.474 656 L N 5.194 126.329 121.223 -0.147 0.000 2.504 656 L HA 0.335 4.675 4.340 -0.001 0.000 0.265 656 L C -0.958 175.630 176.870 -0.471 0.000 0.975 656 L CA -0.635 54.037 54.840 -0.280 0.000 0.864 656 L CB 1.874 43.757 42.059 -0.294 0.000 1.212 656 L HN 0.576 nan 8.230 nan 0.000 0.416 657 K N 3.549 123.716 120.400 -0.389 0.000 2.235 657 K HA 0.554 4.874 4.320 -0.001 0.000 0.266 657 K C -0.974 175.423 176.600 -0.339 0.000 0.980 657 K CA -0.589 55.496 56.287 -0.336 0.000 0.849 657 K CB 1.675 34.074 32.500 -0.168 0.000 1.098 657 K HN 0.150 nan 8.250 nan 0.000 0.445 658 F N 1.718 121.720 119.950 0.087 0.000 2.443 658 F HA 0.203 4.729 4.527 -0.001 0.000 0.353 658 F C 0.126 176.071 175.800 0.243 0.000 1.101 658 F CA -0.254 57.832 58.000 0.144 0.000 1.226 658 F CB 0.515 39.583 39.000 0.112 0.000 1.140 658 F HN 0.513 nan 8.300 nan 0.000 0.557 659 W N 6.412 127.825 121.300 0.187 0.000 2.527 659 W HA 0.427 5.086 4.660 -0.001 0.000 0.293 659 W C -2.933 173.643 176.519 0.094 0.000 1.036 659 W CA -3.330 54.083 57.345 0.112 0.000 1.233 659 W CB 0.691 30.190 29.460 0.064 0.000 1.116 659 W HN 0.238 nan 8.180 nan 0.000 0.335 660 P HA -0.096 nan 4.420 nan 0.000 0.267 660 P C 1.123 178.313 177.300 -0.182 0.000 1.201 660 P CA -0.011 63.089 63.100 -0.000 0.000 0.775 660 P CB 0.815 32.533 31.700 0.029 0.000 0.854 661 L N 3.059 124.184 121.223 -0.162 0.000 2.043 661 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 661 L C 2.059 178.816 176.870 -0.188 0.000 1.075 661 L CA 1.965 56.676 54.840 -0.215 0.000 0.752 661 L CB -1.137 40.811 42.059 -0.185 0.000 0.891 661 L HN 0.490 nan 8.230 nan 0.000 0.432 662 E N -0.985 119.136 120.200 -0.133 0.000 2.077 662 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 662 E C 1.659 178.204 176.600 -0.090 0.000 0.989 662 E CA 1.472 57.815 56.400 -0.094 0.000 0.800 662 E CB -0.047 29.621 29.700 -0.053 0.000 0.746 662 E HN 0.582 nan 8.360 nan 0.000 0.452 663 D N 0.035 120.355 120.400 -0.133 0.000 2.117 663 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 663 D C 2.108 178.227 176.300 -0.302 0.000 0.982 663 D CA 0.883 54.817 54.000 -0.110 0.000 0.828 663 D CB -0.131 40.673 40.800 0.008 0.000 0.967 663 D HN 0.120 nan 8.370 nan 0.000 0.464 664 V N 1.422 120.908 119.914 -0.714 0.000 2.287 664 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 664 V C 2.687 178.716 176.094 -0.108 0.000 1.053 664 V CA 1.267 63.060 62.300 -0.845 0.000 1.027 664 V CB -0.520 30.865 31.823 -0.730 0.000 0.646 664 V HN 0.192 nan 8.190 nan 0.000 0.447 665 L N 0.318 121.566 121.223 0.043 0.000 2.056 665 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 665 L C 2.803 179.867 176.870 0.323 0.000 1.078 665 L CA 2.074 57.082 54.840 0.280 0.000 0.749 665 L CB -1.065 41.032 42.059 0.063 0.000 0.901 665 L HN 0.611 nan 8.230 nan 0.000 0.433 666 T N -3.188 111.464 114.554 0.164 0.000 2.770 666 T HA -0.115 4.235 4.350 -0.001 0.000 0.258 666 T C 1.625 176.403 174.700 0.130 0.000 1.039 666 T CA 0.911 63.105 62.100 0.156 0.000 1.143 666 T CB -0.204 68.728 68.868 0.106 0.000 0.866 666 T HN 0.285 nan 8.240 nan 0.000 0.428 667 E N 1.159 121.436 120.200 0.129 0.000 2.005 667 E HA -0.005 4.344 4.350 -0.001 0.000 0.191 667 E C 2.365 179.027 176.600 0.103 0.000 0.987 667 E CA 0.975 57.470 56.400 0.159 0.000 0.814 667 E CB -0.094 29.794 29.700 0.313 0.000 0.772 667 E HN 0.476 nan 8.360 nan 0.000 0.453 668 K N -0.113 120.327 120.400 0.067 0.000 2.097 668 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 668 K C 1.229 177.576 176.600 -0.420 0.000 1.050 668 K CA 1.242 57.422 56.287 -0.178 0.000 0.938 668 K CB 0.082 32.397 32.500 -0.310 0.000 0.718 668 K HN 0.179 nan 8.250 nan 0.000 0.442 669 Y N 0.385 120.726 120.300 0.068 0.000 2.458 669 Y HA 0.191 4.740 4.550 -0.001 0.000 0.256 669 Y C -0.039 175.771 175.900 -0.149 0.000 1.159 669 Y CA -0.491 57.599 58.100 -0.017 0.000 1.261 669 Y CB 0.925 39.413 38.460 0.046 0.000 1.119 669 Y HN -0.087 nan 8.280 nan 0.000 0.524 670 K N -1.006 119.413 120.400 0.033 0.000 3.160 670 K HA -0.224 4.096 4.320 -0.001 0.000 0.280 670 K C -0.619 175.939 176.600 -0.070 0.000 1.154 670 K CA 0.494 56.764 56.287 -0.028 0.000 0.822 670 K CB -2.756 29.700 32.500 -0.074 0.000 1.239 670 K HN 0.338 nan 8.250 nan 0.000 0.489 671 F N 1.545 121.533 119.950 0.063 0.000 2.444 671 F HA 0.091 4.618 4.527 -0.000 0.000 0.331 671 F C 1.834 177.654 175.800 0.033 0.000 1.167 671 F CA 0.348 58.371 58.000 0.040 0.000 1.262 671 F CB 0.522 39.534 39.000 0.021 0.000 1.196 671 F HN 0.105 nan 8.300 nan 0.000 0.583 672 S N 1.556 117.404 115.700 0.248 0.000 2.600 672 S HA 0.110 4.579 4.470 -0.001 0.000 0.265 672 S C 1.144 175.821 174.600 0.129 0.000 1.325 672 S CA -0.693 57.593 58.200 0.144 0.000 1.002 672 S CB 1.066 64.336 63.200 0.116 0.000 0.921 672 S HN 0.802 nan 8.310 nan 0.000 0.554 673 K N 0.596 121.048 120.400 0.087 0.000 2.103 673 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 673 K C 1.193 177.823 176.600 0.050 0.000 1.048 673 K CA 1.990 58.315 56.287 0.064 0.000 0.930 673 K CB -0.333 32.197 32.500 0.050 0.000 0.716 673 K HN 0.695 nan 8.250 nan 0.000 0.444 674 D N 0.332 120.765 120.400 0.056 0.000 2.084 674 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 674 D C 1.880 178.204 176.300 0.040 0.000 0.985 674 D CA 1.119 55.148 54.000 0.048 0.000 0.826 674 D CB -0.088 40.745 40.800 0.055 0.000 0.978 674 D HN 0.258 nan 8.370 nan 0.000 0.456 675 E N 1.176 121.415 120.200 0.065 0.000 2.058 675 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 675 E C 1.916 178.434 176.600 -0.136 0.000 0.997 675 E CA 1.500 57.918 56.400 0.030 0.000 0.801 675 E CB -0.334 29.463 29.700 0.162 0.000 0.746 675 E HN 0.167 nan 8.360 nan 0.000 0.450 676 A N 0.606 123.373 122.820 -0.089 0.000 1.940 676 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 676 A C 2.045 179.541 177.584 -0.146 0.000 1.176 676 A CA 1.910 53.849 52.037 -0.164 0.000 0.631 676 A CB -0.441 18.544 19.000 -0.025 0.000 0.814 676 A HN 0.218 nan 8.150 nan 0.000 0.446 677 K N -0.718 119.640 120.400 -0.069 0.000 2.025 677 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 677 K C 2.158 178.731 176.600 -0.045 0.000 1.049 677 K CA 1.458 57.719 56.287 -0.042 0.000 0.933 677 K CB -0.151 32.348 32.500 -0.002 0.000 0.714 677 K HN 0.679 nan 8.250 nan 0.000 0.438 678 E N 1.149 121.322 120.200 -0.045 0.000 2.051 678 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 678 E C 1.980 178.459 176.600 -0.202 0.000 0.991 678 E CA 1.112 57.509 56.400 -0.005 0.000 0.799 678 E CB 0.000 29.736 29.700 0.060 0.000 0.748 678 E HN 0.216 nan 8.360 nan 0.000 0.449 679 I N 0.281 120.561 120.570 -0.482 0.000 2.179 679 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 679 I C 2.683 178.573 176.117 -0.378 0.000 1.088 679 I CA 1.110 61.970 61.300 -0.734 0.000 1.357 679 I CB -0.315 37.159 38.000 -0.877 0.000 1.051 679 I HN 0.142 nan 8.210 nan 0.000 0.409 680 S N 0.307 115.854 115.700 -0.255 0.000 2.402 680 S HA -0.260 4.209 4.470 -0.001 0.000 0.229 680 S C 1.707 176.255 174.600 -0.087 0.000 1.021 680 S CA 1.978 60.080 58.200 -0.164 0.000 0.974 680 S CB -0.350 62.776 63.200 -0.124 0.000 0.800 680 S HN 0.493 nan 8.310 nan 0.000 0.484 681 D N -0.627 119.766 120.400 -0.011 0.000 2.178 681 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 681 D C 1.565 177.977 176.300 0.186 0.000 0.974 681 D CA 0.980 55.071 54.000 0.151 0.000 0.841 681 D CB -0.214 40.763 40.800 0.295 0.000 0.953 681 D HN 0.470 nan 8.370 nan 0.000 0.478 682 F N 0.522 120.289 119.950 -0.306 0.000 2.118 682 F HA 0.103 4.630 4.527 -0.001 0.000 0.293 682 F C 1.709 177.331 175.800 -0.297 0.000 1.102 682 F CA 1.138 58.759 58.000 -0.632 0.000 1.247 682 F CB -0.362 38.133 39.000 -0.841 0.000 1.017 682 F HN -0.042 nan 8.300 nan 0.000 0.475 683 L N -0.817 120.153 121.223 -0.421 0.000 2.131 683 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 683 L C 2.462 179.168 176.870 -0.274 0.000 1.087 683 L CA 0.967 55.543 54.840 -0.441 0.000 0.767 683 L CB -1.014 40.849 42.059 -0.327 0.000 0.917 683 L HN 0.037 nan 8.230 nan 0.000 0.441 684 S N 0.451 116.049 115.700 -0.171 0.000 2.365 684 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 684 S C -0.385 174.189 174.600 -0.044 0.000 1.039 684 S CA 1.769 59.911 58.200 -0.097 0.000 1.033 684 S CB -1.167 62.002 63.200 -0.053 0.000 0.887 684 S HN 0.296 nan 8.310 nan 0.000 0.447 685 P HA -0.018 nan 4.420 nan 0.000 0.219 685 P C 1.279 178.609 177.300 0.050 0.000 1.146 685 P CA 1.062 64.200 63.100 0.063 0.000 0.808 685 P CB -0.079 31.713 31.700 0.152 0.000 0.779 686 M N -1.874 117.695 119.600 -0.051 0.000 2.349 686 M HA -0.023 4.457 4.480 -0.001 0.000 0.266 686 M C 1.347 177.647 176.300 -0.001 0.000 1.076 686 M CA 1.290 56.570 55.300 -0.033 0.000 1.126 686 M CB -0.408 32.083 32.600 -0.182 0.000 1.392 686 M HN -0.081 nan 8.290 nan 0.000 0.440 687 L N 0.228 121.400 121.223 -0.085 0.000 2.653 687 L HA 0.091 4.430 4.340 -0.001 0.000 0.232 687 L C 0.656 177.661 176.870 0.225 0.000 1.169 687 L CA -0.440 54.332 54.840 -0.113 0.000 0.951 687 L CB -0.404 41.469 42.059 -0.311 0.000 1.181 687 L HN 0.181 nan 8.230 nan 0.000 0.460 688 Q N 1.140 121.069 119.800 0.214 0.000 2.263 688 Q HA -0.029 4.311 4.340 -0.001 0.000 0.289 688 Q C 0.875 177.041 176.000 0.277 0.000 1.061 688 Q CA 0.650 56.577 55.803 0.207 0.000 0.927 688 Q CB 0.849 29.687 28.738 0.167 0.000 1.154 688 Q HN 0.331 nan 8.270 nan 0.000 0.378 689 L N 2.033 123.385 121.223 0.215 0.000 2.093 689 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 689 L C 0.927 177.852 176.870 0.092 0.000 1.085 689 L CA 0.819 55.748 54.840 0.148 0.000 0.755 689 L CB -0.141 41.980 42.059 0.104 0.000 0.904 689 L HN 0.686 nan 8.230 nan 0.000 0.435 690 D N 0.948 121.399 120.400 0.085 0.000 2.393 690 D HA 0.070 4.710 4.640 -0.001 0.000 0.232 690 D C -1.533 174.791 176.300 0.040 0.000 1.192 690 D CA -2.022 52.002 54.000 0.041 0.000 0.882 690 D CB 1.430 42.201 40.800 -0.048 0.000 1.038 690 D HN -0.024 nan 8.370 nan 0.000 0.499 691 P HA -0.192 nan 4.420 nan 0.000 0.218 691 P C 1.008 178.410 177.300 0.170 0.000 1.146 691 P CA 0.952 64.132 63.100 0.134 0.000 0.820 691 P CB 0.328 32.132 31.700 0.174 0.000 0.778 692 R N 0.048 120.450 120.500 -0.164 0.000 2.189 692 R HA 0.014 4.354 4.340 -0.001 0.000 0.218 692 R C 2.183 178.475 176.300 -0.013 0.000 1.074 692 R CA 0.943 56.848 56.100 -0.324 0.000 0.991 692 R CB -0.208 29.531 30.300 -0.936 0.000 0.883 692 R HN 0.319 nan 8.270 nan 0.000 0.457 693 K N 0.191 120.602 120.400 0.018 0.000 2.354 693 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 693 K C 0.598 177.295 176.600 0.162 0.000 1.038 693 K CA -0.267 56.053 56.287 0.054 0.000 1.052 693 K CB 0.418 32.922 32.500 0.007 0.000 0.861 693 K HN -0.019 nan 8.250 nan 0.000 0.535 694 R N 1.984 122.665 120.500 0.301 0.000 2.538 694 R HA 0.045 4.384 4.340 -0.001 0.000 0.282 694 R C -0.458 176.083 176.300 0.402 0.000 1.009 694 R CA -0.077 56.252 56.100 0.382 0.000 1.063 694 R CB 0.379 30.957 30.300 0.463 0.000 0.945 694 R HN 0.063 nan 8.270 nan 0.000 0.414 695 A N 4.512 127.491 122.820 0.264 0.000 2.462 695 A HA 0.080 4.400 4.320 -0.001 0.000 0.243 695 A C -0.183 177.534 177.584 0.221 0.000 1.076 695 A CA -0.401 51.728 52.037 0.153 0.000 0.773 695 A CB 0.201 19.279 19.000 0.131 0.000 1.010 695 A HN 0.901 nan 8.150 nan 0.000 0.493 696 D N 1.244 121.621 120.400 -0.037 0.000 2.383 696 D HA 0.385 5.024 4.640 -0.001 0.000 0.248 696 D C 0.995 177.396 176.300 0.168 0.000 1.170 696 D CA 0.122 54.141 54.000 0.032 0.000 0.977 696 D CB 1.320 41.901 40.800 -0.366 0.000 1.120 696 D HN 0.378 nan 8.370 nan 0.000 0.481 697 A N 0.834 123.810 122.820 0.260 0.000 1.930 697 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 697 A C 2.105 179.758 177.584 0.115 0.000 1.175 697 A CA 1.814 53.955 52.037 0.173 0.000 0.627 697 A CB -1.321 17.776 19.000 0.162 0.000 0.815 697 A HN 0.718 nan 8.150 nan 0.000 0.443 698 G N -0.176 108.682 108.800 0.098 0.000 2.491 698 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.218 698 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.218 698 G C 1.593 176.520 174.900 0.045 0.000 1.180 698 G CA 1.395 46.535 45.100 0.066 0.000 0.774 698 G HN 0.731 nan 8.290 nan 0.000 0.562 699 G N 0.720 109.532 108.800 0.021 0.000 2.440 699 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 699 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 699 G C 1.809 176.720 174.900 0.019 0.000 1.154 699 G CA 0.801 45.900 45.100 -0.000 0.000 0.767 699 G HN 0.434 nan 8.290 nan 0.000 0.552 700 L N 0.437 121.699 121.223 0.065 0.000 2.275 700 L HA -0.041 4.298 4.340 -0.001 0.000 0.215 700 L C 2.820 179.828 176.870 0.229 0.000 1.119 700 L CA 0.021 54.949 54.840 0.147 0.000 0.790 700 L CB -0.173 41.957 42.059 0.118 0.000 0.919 700 L HN 0.078 nan 8.230 nan 0.000 0.443 701 V N -0.056 119.944 119.914 0.142 0.000 2.594 701 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 701 V C 1.620 177.764 176.094 0.083 0.000 1.069 701 V CA 1.435 63.804 62.300 0.115 0.000 1.082 701 V CB -0.588 31.276 31.823 0.069 0.000 0.680 701 V HN 0.567 nan 8.190 nan 0.000 0.469 702 N N -1.018 117.719 118.700 0.061 0.000 2.383 702 N HA -0.028 4.712 4.740 -0.001 0.000 0.192 702 N C 0.673 176.187 175.510 0.007 0.000 1.141 702 N CA 0.129 53.187 53.050 0.013 0.000 0.851 702 N CB -0.306 38.167 38.487 -0.022 0.000 0.976 702 N HN 0.557 nan 8.380 nan 0.000 0.465 703 H N 1.840 120.903 119.070 -0.012 0.000 2.732 703 H HA 0.077 4.633 4.556 -0.001 0.000 0.351 703 H C -1.433 173.881 175.328 -0.022 0.000 1.090 703 H CA -1.083 54.960 56.048 -0.008 0.000 1.431 703 H CB 1.687 31.547 29.762 0.164 0.000 1.447 703 H HN -0.122 nan 8.280 nan 0.000 0.582 704 P HA -0.170 nan 4.420 nan 0.000 0.217 704 P C 1.241 178.596 177.300 0.090 0.000 1.148 704 P CA 1.207 64.251 63.100 -0.095 0.000 0.828 704 P CB -0.140 31.460 31.700 -0.167 0.000 0.783 705 W N -0.134 121.239 121.300 0.123 0.000 2.421 705 W HA -0.042 4.617 4.660 -0.001 0.000 0.270 705 W C 1.366 177.746 176.519 -0.231 0.000 1.233 705 W CA 1.234 58.521 57.345 -0.097 0.000 1.226 705 W CB -0.514 28.776 29.460 -0.284 0.000 1.121 705 W HN -0.133 nan 8.180 nan 0.000 0.579 706 L N 0.587 121.701 121.223 -0.181 0.000 2.607 706 L HA 0.075 4.415 4.340 -0.001 0.000 0.228 706 L C 2.017 178.769 176.870 -0.196 0.000 1.123 706 L CA 0.149 54.819 54.840 -0.283 0.000 0.890 706 L CB -0.521 41.431 42.059 -0.179 0.000 1.103 706 L HN -0.262 nan 8.230 nan 0.000 0.468 707 K N 1.455 121.768 120.400 -0.145 0.000 2.283 707 K HA -0.165 4.155 4.320 -0.001 0.000 0.202 707 K C 1.259 177.778 176.600 -0.134 0.000 1.048 707 K CA 1.395 57.615 56.287 -0.113 0.000 0.948 707 K CB -0.056 32.395 32.500 -0.082 0.000 0.742 707 K HN 0.376 nan 8.250 nan 0.000 0.458 708 D N -1.332 118.955 120.400 -0.189 0.000 2.424 708 D HA 0.015 4.654 4.640 -0.001 0.000 0.220 708 D C -0.593 175.578 176.300 -0.215 0.000 1.150 708 D CA -0.200 53.691 54.000 -0.181 0.000 0.831 708 D CB -0.472 40.221 40.800 -0.179 0.000 0.981 708 D HN -0.154 nan 8.370 nan 0.000 0.500 709 T N 1.970 116.383 114.554 -0.235 0.000 2.871 709 T HA 0.076 4.425 4.350 -0.001 0.000 0.296 709 T C 0.899 175.497 174.700 -0.170 0.000 0.998 709 T CA -0.224 61.734 62.100 -0.236 0.000 1.162 709 T CB 0.519 69.256 68.868 -0.218 0.000 0.947 709 T HN 0.146 nan 8.240 nan 0.000 0.536 710 L N 3.085 124.204 121.223 -0.173 0.000 2.540 710 L HA 0.212 4.551 4.340 -0.001 0.000 0.276 710 L C 1.742 178.556 176.870 -0.094 0.000 1.212 710 L CA 0.370 55.131 54.840 -0.131 0.000 0.893 710 L CB -0.287 41.685 42.059 -0.144 0.000 1.138 710 L HN 1.052 nan 8.230 nan 0.000 0.491 711 G N 3.474 112.232 108.800 -0.070 0.000 2.189 711 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 711 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 711 G C 0.511 175.386 174.900 -0.041 0.000 0.975 711 G CA 0.764 45.837 45.100 -0.045 0.000 0.644 711 G HN 0.650 nan 8.290 nan 0.000 0.537 712 M N -0.943 118.620 119.600 -0.061 0.000 2.621 712 M HA 0.283 4.763 4.480 -0.001 0.000 0.421 712 M C 1.233 177.494 176.300 -0.066 0.000 1.180 712 M CA 0.034 55.301 55.300 -0.055 0.000 0.875 712 M CB 0.736 33.298 32.600 -0.063 0.000 1.572 712 M HN 0.067 nan 8.290 nan 0.000 0.541 713 E N 1.822 121.978 120.200 -0.073 0.000 2.048 713 E HA -0.218 4.132 4.350 -0.001 0.000 0.202 713 E C 1.172 177.737 176.600 -0.059 0.000 1.021 713 E CA 1.739 58.093 56.400 -0.077 0.000 0.825 713 E CB 0.026 29.682 29.700 -0.073 0.000 0.756 713 E HN 0.338 nan 8.360 nan 0.000 0.454 714 E N -0.178 119.996 120.200 -0.044 0.000 2.476 714 E HA 0.145 4.495 4.350 -0.001 0.000 0.191 714 E C -0.201 176.384 176.600 -0.025 0.000 1.064 714 E CA -0.033 56.347 56.400 -0.033 0.000 0.866 714 E CB 0.062 29.746 29.700 -0.027 0.000 0.952 714 E HN 0.263 nan 8.360 nan 0.000 0.492 715 I N 2.469 123.024 120.570 -0.025 0.000 2.529 715 I HA 0.140 4.309 4.170 -0.001 0.000 0.284 715 I C 0.747 176.858 176.117 -0.010 0.000 1.082 715 I CA 0.078 61.370 61.300 -0.013 0.000 1.406 715 I CB 0.417 38.411 38.000 -0.010 0.000 1.405 715 I HN 0.049 nan 8.210 nan 0.000 0.548 716 R N 3.830 124.330 120.500 0.000 0.000 2.781 716 R HA 0.688 5.028 4.340 -0.001 0.000 0.268 716 R C -2.049 174.260 176.300 0.016 0.000 1.047 716 R CA -0.890 55.213 56.100 0.005 0.000 0.925 716 R CB 1.581 31.879 30.300 -0.004 0.000 1.246 716 R HN 0.220 nan 8.270 nan 0.000 0.456 717 V N 2.178 122.103 119.914 0.019 0.000 2.289 717 V HA 0.249 4.368 4.120 -0.001 0.000 0.272 717 V C -1.874 174.229 176.094 0.015 0.000 1.026 717 V CA -1.757 60.558 62.300 0.026 0.000 0.807 717 V CB 1.268 33.113 31.823 0.036 0.000 1.044 717 V HN 0.702 nan 8.190 nan 0.000 0.443 718 P HA -0.174 nan 4.420 nan 0.000 0.216 718 P C 0.854 178.158 177.300 0.007 0.000 1.153 718 P CA 1.369 64.473 63.100 0.008 0.000 0.858 718 P CB 0.142 31.848 31.700 0.010 0.000 0.789 719 D N -2.093 118.313 120.400 0.011 0.000 2.325 719 D HA 0.013 4.653 4.640 -0.001 0.000 0.234 719 D C 0.283 176.583 176.300 -0.000 0.000 1.122 719 D CA 0.182 54.186 54.000 0.007 0.000 0.850 719 D CB -0.221 40.586 40.800 0.011 0.000 0.921 719 D HN -0.002 nan 8.370 nan 0.000 0.513 720 R N 0.787 121.286 120.500 -0.002 0.000 2.532 720 R HA 0.328 4.667 4.340 -0.001 0.000 0.297 720 R C -0.648 175.643 176.300 -0.015 0.000 0.984 720 R CA -0.544 55.548 56.100 -0.012 0.000 0.884 720 R CB 1.506 31.802 30.300 -0.007 0.000 1.182 720 R HN 0.249 nan 8.270 nan 0.000 0.442 721 E N 2.958 123.147 120.200 -0.018 0.000 2.289 721 E HA 0.109 4.459 4.350 -0.001 0.000 0.278 721 E C -0.440 176.145 176.600 -0.025 0.000 1.032 721 E CA -0.768 55.625 56.400 -0.012 0.000 0.854 721 E CB 0.913 30.616 29.700 0.006 0.000 1.046 721 E HN 0.318 nan 8.360 nan 0.000 0.409 722 L N 6.066 127.248 121.223 -0.068 0.000 2.525 722 L HA -0.086 4.254 4.340 -0.001 0.000 0.278 722 L C -0.413 176.374 176.870 -0.139 0.000 1.218 722 L CA 1.002 55.713 54.840 -0.216 0.000 0.878 722 L CB -0.576 41.257 42.059 -0.377 0.000 1.127 722 L HN 0.911 nan 8.230 nan 0.000 0.492 723 Y N 1.014 121.358 120.300 0.073 0.000 4.779 723 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 723 Y C 1.392 177.302 175.900 0.017 0.000 0.973 723 Y CA 0.499 58.631 58.100 0.054 0.000 1.792 723 Y CB -2.004 36.485 38.460 0.048 0.000 1.120 723 Y HN 0.880 nan 8.280 nan 0.000 0.450 724 G N 1.142 110.004 108.800 0.104 0.000 2.562 724 G HA2 0.271 4.231 3.960 -0.001 0.000 0.233 724 G HA3 0.271 4.231 3.960 -0.001 0.000 0.233 724 G C 0.149 175.033 174.900 -0.026 0.000 1.266 724 G CA 0.483 45.599 45.100 0.026 0.000 0.852 724 G HN 0.344 nan 8.290 nan 0.000 0.581 725 S N -0.125 115.532 115.700 -0.072 0.000 2.585 725 S HA 0.502 4.972 4.470 -0.001 0.000 0.277 725 S C 1.524 175.881 174.600 -0.405 0.000 1.241 725 S CA 0.076 58.191 58.200 -0.141 0.000 1.041 725 S CB 1.362 64.520 63.200 -0.071 0.000 0.987 725 S HN 0.947 nan 8.310 nan 0.000 0.512 726 G N 1.713 109.980 108.800 -0.889 0.000 2.744 726 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.211 726 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.211 726 G C 1.465 175.581 174.900 -1.308 0.000 1.143 726 G CA 0.541 44.529 45.100 -1.853 0.000 0.788 726 G HN 1.005 nan 8.290 nan 0.000 0.534 727 S N 1.918 117.275 115.700 -0.572 0.000 2.441 727 S HA -0.228 4.242 4.470 -0.001 0.000 0.242 727 S C 1.751 176.400 174.600 0.081 0.000 1.018 727 S CA 1.707 59.970 58.200 0.104 0.000 0.988 727 S CB -0.307 63.008 63.200 0.193 0.000 0.778 727 S HN 0.604 nan 8.310 nan 0.000 0.498 728 D N 0.700 121.055 120.400 -0.076 0.000 2.349 728 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 728 D C 0.497 176.776 176.300 -0.035 0.000 1.029 728 D CA -0.080 53.900 54.000 -0.034 0.000 0.879 728 D CB -0.276 40.490 40.800 -0.056 0.000 0.906 728 D HN 0.464 nan 8.370 nan 0.000 0.528 729 I N 1.578 122.120 120.570 -0.046 0.000 2.395 729 I HA 0.163 4.333 4.170 -0.001 0.000 0.289 729 I C -2.175 173.981 176.117 0.064 0.000 1.023 729 I CA -2.280 59.026 61.300 0.011 0.000 1.350 729 I CB 1.275 39.315 38.000 0.067 0.000 1.409 729 I HN -0.366 nan 8.210 nan 0.000 0.507 730 P HA 0.017 nan 4.420 nan 0.000 0.260 730 P C 0.596 177.918 177.300 0.037 0.000 1.185 730 P CA 0.645 63.702 63.100 -0.072 0.000 0.763 730 P CB 0.366 31.881 31.700 -0.309 0.000 0.776 731 G N 2.973 111.826 108.800 0.088 0.000 2.147 731 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 731 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 731 G C 0.945 175.874 174.900 0.049 0.000 1.005 731 G CA 0.064 45.217 45.100 0.088 0.000 0.713 731 G HN 0.599 nan 8.290 nan 0.000 0.515 732 W N 0.149 121.373 121.300 -0.126 0.000 2.338 732 W HA -0.066 4.594 4.660 -0.001 0.000 0.304 732 W C 1.613 178.197 176.519 0.108 0.000 1.212 732 W CA 1.996 59.339 57.345 -0.004 0.000 1.264 732 W CB -0.121 29.401 29.460 0.103 0.000 1.142 732 W HN 0.752 nan 8.180 nan 0.000 0.512 733 F N 0.503 120.496 119.950 0.072 0.000 2.772 733 F HA 0.402 4.929 4.527 -0.001 0.000 0.316 733 F C -0.640 175.192 175.800 0.054 0.000 1.114 733 F CA -0.464 57.546 58.000 0.016 0.000 1.191 733 F CB -0.666 38.397 39.000 0.105 0.000 1.065 733 F HN -0.103 nan 8.300 nan 0.000 0.534 734 E N -0.407 119.642 120.200 -0.251 0.000 2.396 734 E HA 0.154 4.504 4.350 -0.001 0.000 0.280 734 E C -1.560 174.809 176.600 -0.385 0.000 1.065 734 E CA -1.006 55.242 56.400 -0.254 0.000 0.831 734 E CB 1.110 30.710 29.700 -0.167 0.000 1.272 734 E HN 0.236 nan 8.360 nan 0.000 0.443 735 E N 1.569 121.390 120.200 -0.632 0.000 2.366 735 E HA 0.156 4.505 4.350 -0.001 0.000 0.266 735 E C -0.669 175.680 176.600 -0.419 0.000 1.015 735 E CA -0.438 55.488 56.400 -0.790 0.000 0.906 735 E CB 0.953 29.960 29.700 -1.155 0.000 0.979 735 E HN 0.346 nan 8.360 nan 0.000 0.443 736 V N 6.490 126.219 119.914 -0.309 0.000 2.455 736 V HA 0.151 4.270 4.120 -0.001 0.000 0.273 736 V C 0.652 176.615 176.094 -0.219 0.000 1.045 736 V CA 0.027 62.213 62.300 -0.190 0.000 0.976 736 V CB 0.441 32.246 31.823 -0.030 0.000 0.993 736 V HN 0.696 nan 8.190 nan 0.000 0.475 737 R N 0.000 120.403 120.500 -0.162 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 737 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 737 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535