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 1v3d_1_A DATA FIRST_RESID 142 DATA SEQUENCE ITHDVGIKPL NPDDFWRcTS GLPSLMKTPK IRLMPGPGLL AMPTTVDGcI DATA SEQUENCE RTPSLVINDL IYAYTSNLIT RGcQDIGKSY QVLQIGIITV NSDLVPDLNP DATA SEQUENCE RISHTFNIND NRKScSLALL NTDVYQLcST PKVDERSDYA SPGIEDIVLD DATA SEQUENCE IVNYDGSIST TRFKNNNISF DQPYAALYPS VGPGIYYKGK IIFLGYGGLE DATA SEQUENCE HPINENVIcN TTGcPGKTQR DcNQASHSPW FSDRRMVNSI IVVDKGLNSI DATA SEQUENCE PKLKVWTISM RQNYWGSEGR LLLLGNKIYI YTRSTSWHSK LQLGIIDITD DATA SEQUENCE YSDIRIKWTW HNVLSRPGNN EcPWGHScPD GcITGVYTDA YPLNPTGSIV DATA SEQUENCE SSVILDSQKS RVNPVITYST ATERVNELAI LNRTLSAGYT TTScITHYNK DATA SEQUENCE GYcFHIVEIN HKSLNTLQPM LFKTEIPKSc S 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 142 I HA 0.000 nan 4.170 nan 0.000 0.288 142 I C 0.000 176.007 176.117 -0.184 0.000 1.063 142 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 142 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 143 T N -1.768 112.704 114.554 -0.137 0.000 2.716 143 T HA 0.488 4.838 4.350 0.000 0.000 0.286 143 T C -0.589 174.060 174.700 -0.085 0.000 1.052 143 T CA -0.586 61.383 62.100 -0.218 0.000 1.024 143 T CB 1.208 69.933 68.868 -0.239 0.000 1.349 143 T HN 0.114 nan 8.240 nan 0.000 0.525 144 H N 1.459 120.507 119.070 -0.038 0.000 3.038 144 H HA 0.173 4.729 4.556 0.000 0.000 0.338 144 H C 0.150 175.452 175.328 -0.043 0.000 1.041 144 H CA 0.339 56.369 56.048 -0.029 0.000 1.394 144 H CB 0.005 29.752 29.762 -0.026 0.000 1.357 144 H HN 0.578 nan 8.280 nan 0.000 0.600 145 D N 0.770 121.214 120.400 0.074 0.000 2.443 145 D HA -0.063 4.578 4.640 0.000 0.000 0.234 145 D C 0.455 176.744 176.300 -0.018 0.000 1.172 145 D CA -0.154 53.850 54.000 0.006 0.000 0.878 145 D CB 0.813 41.583 40.800 -0.050 0.000 1.204 145 D HN 0.273 nan 8.370 nan 0.000 0.453 146 V N 1.638 121.551 119.914 -0.001 0.000 2.644 146 V HA 0.287 4.408 4.120 0.000 0.000 0.305 146 V C 1.414 177.389 176.094 -0.199 0.000 1.053 146 V CA 1.593 63.882 62.300 -0.019 0.000 1.186 146 V CB 0.255 32.122 31.823 0.074 0.000 0.895 146 V HN 0.874 nan 8.190 nan 0.000 0.490 147 G N 5.061 113.704 108.800 -0.262 0.000 2.213 147 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 147 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 147 G C 0.096 174.847 174.900 -0.247 0.000 0.991 147 G CA 0.151 44.918 45.100 -0.555 0.000 0.629 147 G HN 0.903 nan 8.290 nan 0.000 0.517 148 I N 1.700 122.179 120.570 -0.151 0.000 2.353 148 I HA 0.555 4.725 4.170 0.000 0.000 0.293 148 I C 0.377 176.471 176.117 -0.038 0.000 0.992 148 I CA -0.379 60.854 61.300 -0.112 0.000 1.268 148 I CB 1.497 39.372 38.000 -0.208 0.000 1.387 148 I HN 0.387 nan 8.210 nan 0.000 0.478 149 K N 5.483 125.871 120.400 -0.019 0.000 2.575 149 K HA 0.586 4.906 4.320 0.000 0.000 0.279 149 K C -3.087 173.531 176.600 0.030 0.000 0.969 149 K CA -1.989 54.322 56.287 0.041 0.000 0.868 149 K CB 1.141 33.688 32.500 0.079 0.000 1.457 149 K HN 0.029 nan 8.250 nan 0.000 0.426 150 P HA -0.053 nan 4.420 nan 0.000 0.264 150 P C -0.507 176.851 177.300 0.095 0.000 1.193 150 P CA -0.247 62.906 63.100 0.089 0.000 0.763 150 P CB 0.383 32.179 31.700 0.161 0.000 0.810 151 L N 3.656 124.897 121.223 0.030 0.000 2.559 151 L HA 0.047 4.387 4.340 0.000 0.000 0.274 151 L C 0.392 177.373 176.870 0.184 0.000 1.205 151 L CA 0.205 55.057 54.840 0.020 0.000 0.907 151 L CB -0.035 41.895 42.059 -0.215 0.000 1.153 151 L HN 0.340 nan 8.230 nan 0.000 0.490 152 N N 6.182 124.990 118.700 0.180 0.000 2.476 152 N HA 0.402 5.142 4.740 0.000 0.000 0.257 152 N C -2.103 173.563 175.510 0.260 0.000 0.970 152 N CA -2.207 50.965 53.050 0.202 0.000 0.938 152 N CB 1.804 40.401 38.487 0.183 0.000 1.144 152 N HN 0.239 nan 8.380 nan 0.000 0.500 153 P HA -0.163 nan 4.420 nan 0.000 0.217 153 P C 0.239 177.737 177.300 0.329 0.000 1.158 153 P CA 1.314 64.593 63.100 0.297 0.000 0.887 153 P CB 0.255 32.057 31.700 0.172 0.000 0.792 154 D N -1.489 119.064 120.400 0.255 0.000 2.351 154 D HA -0.116 4.524 4.640 0.000 0.000 0.216 154 D C 1.184 177.609 176.300 0.209 0.000 0.968 154 D CA 1.015 55.146 54.000 0.218 0.000 0.899 154 D CB -0.377 40.524 40.800 0.168 0.000 0.907 154 D HN 0.268 nan 8.370 nan 0.000 0.514 155 D N -1.410 119.136 120.400 0.243 0.000 2.597 155 D HA -0.008 4.632 4.640 0.000 0.000 0.261 155 D C 1.569 178.025 176.300 0.259 0.000 1.023 155 D CA -0.143 53.985 54.000 0.214 0.000 0.927 155 D CB -0.285 40.634 40.800 0.197 0.000 1.168 155 D HN 0.102 nan 8.370 nan 0.000 0.491 156 F N 0.899 120.958 119.950 0.181 0.000 2.134 156 F HA -0.045 4.482 4.527 0.000 0.000 0.299 156 F C 0.963 176.904 175.800 0.235 0.000 1.097 156 F CA 0.925 59.044 58.000 0.198 0.000 1.264 156 F CB 0.045 39.191 39.000 0.244 0.000 1.001 156 F HN -0.009 nan 8.300 nan 0.000 0.479 157 W N 4.742 126.070 121.300 0.047 0.000 1.518 157 W HA 0.308 4.969 4.660 0.000 0.000 0.426 157 W C -0.555 175.931 176.519 -0.056 0.000 0.675 157 W CA -0.147 57.157 57.345 -0.068 0.000 1.936 157 W CB -0.450 29.051 29.460 0.068 0.000 1.749 157 W HN -0.041 nan 8.180 nan 0.000 0.247 158 R N 1.075 121.392 120.500 -0.306 0.000 2.629 158 R HA 0.333 4.673 4.340 0.000 0.000 0.266 158 R C -1.508 174.625 176.300 -0.278 0.000 1.051 158 R CA -0.653 55.308 56.100 -0.231 0.000 0.895 158 R CB 1.738 31.998 30.300 -0.066 0.000 1.246 158 R HN -0.020 nan 8.270 nan 0.000 0.459 159 c N 0.875 119.338 118.600 -0.228 0.000 2.507 159 c HA 0.292 4.862 4.570 0.000 0.000 0.319 159 c C 2.074 176.092 174.090 -0.120 0.000 1.208 159 c CA -0.449 55.762 56.329 -0.197 0.000 1.619 159 c CB 1.695 44.075 42.510 -0.216 0.000 2.230 159 c HN 1.037 nan 8.230 nan 0.000 0.492 160 T N 0.168 114.662 114.554 -0.100 0.000 2.665 160 T HA -0.099 4.251 4.350 0.000 0.000 0.268 160 T C 0.588 175.251 174.700 -0.062 0.000 1.035 160 T CA 1.815 63.875 62.100 -0.066 0.000 1.151 160 T CB -0.256 68.577 68.868 -0.057 0.000 0.862 160 T HN 0.893 nan 8.240 nan 0.000 0.438 161 S N 0.131 115.788 115.700 -0.073 0.000 2.707 161 S HA 0.711 5.181 4.470 0.000 0.000 0.303 161 S C 0.237 174.789 174.600 -0.078 0.000 1.132 161 S CA -0.304 57.858 58.200 -0.064 0.000 1.046 161 S CB 1.457 64.626 63.200 -0.053 0.000 1.004 161 S HN 1.492 nan 8.310 nan 0.000 0.483 162 G N 1.977 110.734 108.800 -0.072 0.000 2.472 162 G HA2 0.001 3.961 3.960 0.000 0.000 0.205 162 G HA3 0.001 3.961 3.960 0.000 0.000 0.205 162 G C -1.497 173.343 174.900 -0.100 0.000 1.270 162 G CA -0.565 44.488 45.100 -0.078 0.000 0.974 162 G HN 1.072 nan 8.290 nan 0.000 0.542 163 L N 1.810 122.966 121.223 -0.113 0.000 2.365 163 L HA 0.602 4.942 4.340 0.000 0.000 0.273 163 L C -1.919 174.813 176.870 -0.229 0.000 1.000 163 L CA -1.952 52.805 54.840 -0.138 0.000 0.819 163 L CB 2.526 44.547 42.059 -0.064 0.000 1.284 163 L HN 0.565 nan 8.230 nan 0.000 0.418 164 P HA 0.383 nan 4.420 nan 0.000 0.278 164 P C -0.986 176.037 177.300 -0.462 0.000 1.258 164 P CA -0.284 62.400 63.100 -0.693 0.000 0.811 164 P CB 1.877 32.729 31.700 -1.414 0.000 1.063 165 S N -0.606 114.868 115.700 -0.377 0.000 2.645 165 S HA 0.357 4.827 4.470 0.000 0.000 0.268 165 S C -1.114 173.592 174.600 0.177 0.000 1.110 165 S CA -1.016 57.260 58.200 0.127 0.000 0.823 165 S CB 0.031 63.286 63.200 0.091 0.000 1.091 165 S HN 0.246 nan 8.310 nan 0.000 0.466 166 L N 2.121 123.517 121.223 0.288 0.000 2.290 166 L HA 0.484 4.824 4.340 0.000 0.000 0.284 166 L C 0.505 177.425 176.870 0.084 0.000 1.078 166 L CA -0.633 54.323 54.840 0.194 0.000 0.815 166 L CB 0.920 43.109 42.059 0.217 0.000 1.162 166 L HN 0.794 nan 8.230 nan 0.000 0.435 167 M N 1.595 121.210 119.600 0.024 0.000 2.216 167 M HA 0.327 4.807 4.480 0.000 0.000 0.356 167 M C 0.276 176.578 176.300 0.004 0.000 1.205 167 M CA -0.317 54.983 55.300 0.001 0.000 1.122 167 M CB 1.306 33.888 32.600 -0.030 0.000 1.571 167 M HN 0.454 nan 8.290 nan 0.000 0.464 168 K N 0.925 121.331 120.400 0.011 0.000 2.103 168 K HA 0.073 4.393 4.320 0.000 0.000 0.204 168 K C 0.158 176.758 176.600 0.000 0.000 1.052 168 K CA 0.993 57.288 56.287 0.013 0.000 0.945 168 K CB 0.138 32.648 32.500 0.016 0.000 0.722 168 K HN 0.753 nan 8.250 nan 0.000 0.443 169 T N 1.481 116.030 114.554 -0.008 0.000 2.909 169 T HA 0.282 4.632 4.350 0.000 0.000 0.299 169 T C -2.713 171.974 174.700 -0.023 0.000 1.073 169 T CA -1.453 60.638 62.100 -0.014 0.000 0.999 169 T CB 2.245 71.108 68.868 -0.010 0.000 1.098 169 T HN -0.016 nan 8.240 nan 0.000 0.477 170 P HA 0.300 nan 4.420 nan 0.000 0.275 170 P C -0.384 176.902 177.300 -0.022 0.000 1.228 170 P CA -0.550 62.538 63.100 -0.020 0.000 0.786 170 P CB 0.848 32.537 31.700 -0.019 0.000 0.927 171 K N 1.372 121.764 120.400 -0.013 0.000 2.397 171 K HA 0.082 4.402 4.320 0.000 0.000 0.265 171 K C 0.868 177.461 176.600 -0.012 0.000 0.982 171 K CA -0.212 56.070 56.287 -0.009 0.000 0.931 171 K CB 0.091 32.590 32.500 -0.003 0.000 0.943 171 K HN 0.503 nan 8.250 nan 0.000 0.501 172 I N -0.331 120.236 120.570 -0.005 0.000 2.779 172 I HA 0.178 4.348 4.170 0.000 0.000 0.285 172 I C -0.221 175.908 176.117 0.020 0.000 1.134 172 I CA -0.231 61.070 61.300 0.001 0.000 1.398 172 I CB 0.592 38.619 38.000 0.044 0.000 1.404 172 I HN 0.429 nan 8.210 nan 0.000 0.587 173 R N 4.895 125.412 120.500 0.029 0.000 2.807 173 R HA 0.638 4.978 4.340 0.000 0.000 0.276 173 R C -1.098 175.243 176.300 0.069 0.000 0.979 173 R CA -1.037 55.087 56.100 0.040 0.000 0.928 173 R CB 2.235 32.555 30.300 0.033 0.000 1.191 173 R HN 0.594 nan 8.270 nan 0.000 0.471 174 L N 2.818 124.090 121.223 0.080 0.000 2.397 174 L HA 0.322 4.662 4.340 0.000 0.000 0.271 174 L C 0.148 177.083 176.870 0.108 0.000 1.148 174 L CA 0.046 54.960 54.840 0.123 0.000 0.825 174 L CB 0.659 42.813 42.059 0.158 0.000 1.117 174 L HN 0.459 nan 8.230 nan 0.000 0.456 175 M N 5.504 125.174 119.600 0.116 0.000 2.069 175 M HA 0.299 4.779 4.480 0.000 0.000 0.349 175 M C -2.040 174.304 176.300 0.074 0.000 1.194 175 M CA -1.737 53.616 55.300 0.088 0.000 1.081 175 M CB 1.028 33.681 32.600 0.088 0.000 1.500 175 M HN 0.318 nan 8.290 nan 0.000 0.438 176 P HA 0.524 nan 4.420 nan 0.000 0.275 176 P C 0.112 177.426 177.300 0.022 0.000 1.270 176 P CA 0.131 63.255 63.100 0.040 0.000 0.791 176 P CB 0.819 32.541 31.700 0.037 0.000 1.089 177 G N -0.865 107.939 108.800 0.008 0.000 2.347 177 G HA2 0.206 4.166 3.960 0.000 0.000 0.477 177 G HA3 0.206 4.166 3.960 0.000 0.000 0.477 177 G C -3.107 171.782 174.900 -0.018 0.000 1.349 177 G CA -0.743 44.356 45.100 -0.001 0.000 1.000 177 G HN 0.685 nan 8.290 nan 0.000 0.605 178 P HA 0.610 nan 4.420 nan 0.000 0.281 178 P C 0.250 177.520 177.300 -0.050 0.000 1.249 178 P CA 0.149 63.230 63.100 -0.033 0.000 0.810 178 P CB 1.627 33.314 31.700 -0.021 0.000 1.008 179 G N 0.910 109.669 108.800 -0.070 0.000 2.432 179 G HA2 0.616 4.576 3.960 0.000 0.000 0.331 179 G HA3 0.616 4.576 3.960 0.000 0.000 0.331 179 G C -1.313 173.543 174.900 -0.073 0.000 1.170 179 G CA -0.791 44.251 45.100 -0.096 0.000 0.943 179 G HN 0.454 nan 8.290 nan 0.000 0.483 180 L N 1.923 123.099 121.223 -0.079 0.000 2.470 180 L HA 0.409 4.749 4.340 0.000 0.000 0.253 180 L C -0.583 176.269 176.870 -0.030 0.000 1.163 180 L CA -0.180 54.638 54.840 -0.037 0.000 0.932 180 L CB 0.775 42.828 42.059 -0.010 0.000 1.213 180 L HN 0.185 nan 8.230 nan 0.000 0.485 181 L N 1.208 122.416 121.223 -0.024 0.000 2.319 181 L HA 0.768 5.108 4.340 0.000 0.000 0.267 181 L C 0.519 177.451 176.870 0.103 0.000 1.011 181 L CA -0.882 53.983 54.840 0.042 0.000 0.818 181 L CB 2.084 44.118 42.059 -0.043 0.000 1.316 181 L HN 0.456 nan 8.230 nan 0.000 0.432 182 A N 2.988 125.921 122.820 0.188 0.000 2.462 182 A HA 0.572 4.892 4.320 0.000 0.000 0.243 182 A C -0.201 177.418 177.584 0.059 0.000 1.076 182 A CA -0.046 52.047 52.037 0.094 0.000 0.773 182 A CB 0.271 19.317 19.000 0.077 0.000 1.010 182 A HN 0.739 nan 8.150 nan 0.000 0.493 183 M N 1.225 120.832 119.600 0.012 0.000 2.658 183 M HA 0.731 5.211 4.480 0.000 0.000 0.295 183 M C -2.944 173.337 176.300 -0.031 0.000 1.248 183 M CA -2.077 53.219 55.300 -0.008 0.000 0.843 183 M CB 1.198 33.795 32.600 -0.005 0.000 1.749 183 M HN 0.254 nan 8.290 nan 0.000 0.464 184 P HA 0.326 nan 4.420 nan 0.000 0.274 184 P C -0.034 177.244 177.300 -0.037 0.000 1.256 184 P CA -0.259 62.818 63.100 -0.039 0.000 0.795 184 P CB 0.519 32.202 31.700 -0.028 0.000 1.038 185 T N -4.851 109.680 114.554 -0.038 0.000 3.252 185 T HA 0.291 4.642 4.350 0.000 0.000 0.286 185 T C 0.014 174.707 174.700 -0.011 0.000 1.013 185 T CA -0.317 61.765 62.100 -0.030 0.000 0.914 185 T CB -0.879 67.960 68.868 -0.049 0.000 1.131 185 T HN 0.531 nan 8.240 nan 0.000 0.529 186 T N -2.253 112.299 114.554 -0.003 0.000 2.909 186 T HA 0.573 4.923 4.350 0.000 0.000 0.299 186 T C 0.839 175.542 174.700 0.006 0.000 1.073 186 T CA -0.539 61.566 62.100 0.008 0.000 0.999 186 T CB 1.891 70.770 68.868 0.019 0.000 1.098 186 T HN -0.171 nan 8.240 nan 0.000 0.477 187 V N 1.425 121.345 119.914 0.011 0.000 2.515 187 V HA -0.068 4.052 4.120 0.000 0.000 0.250 187 V C 1.832 177.933 176.094 0.012 0.000 1.058 187 V CA 2.513 64.821 62.300 0.014 0.000 1.064 187 V CB -0.613 31.222 31.823 0.019 0.000 0.675 187 V HN 1.026 nan 8.190 nan 0.000 0.461 188 D N -0.390 120.017 120.400 0.013 0.000 2.328 188 D HA 0.141 4.781 4.640 0.000 0.000 0.226 188 D C 0.977 177.282 176.300 0.008 0.000 1.066 188 D CA 0.496 54.504 54.000 0.012 0.000 0.861 188 D CB -0.497 40.312 40.800 0.016 0.000 0.912 188 D HN 0.404 nan 8.370 nan 0.000 0.521 189 G N -0.226 108.577 108.800 0.005 0.000 2.636 189 G HA2 0.346 4.306 3.960 0.000 0.000 0.246 189 G HA3 0.346 4.306 3.960 0.000 0.000 0.246 189 G C -0.588 174.304 174.900 -0.013 0.000 1.216 189 G CA -0.269 44.835 45.100 0.007 0.000 0.854 189 G HN 0.408 nan 8.290 nan 0.000 0.572 190 c N 1.120 119.715 118.600 -0.008 0.000 2.783 190 c HA 0.701 5.272 4.570 0.000 0.000 0.312 190 c C -0.579 173.500 174.090 -0.017 0.000 1.182 190 c CA -0.921 55.392 56.329 -0.026 0.000 1.432 190 c CB 0.410 42.909 42.510 -0.019 0.000 1.933 190 c HN 0.612 nan 8.230 nan 0.000 0.473 191 I N 5.884 126.435 120.570 -0.031 0.000 2.406 191 I HA 0.591 4.761 4.170 0.000 0.000 0.290 191 I C -0.206 175.894 176.117 -0.029 0.000 0.999 191 I CA -0.471 60.821 61.300 -0.015 0.000 1.124 191 I CB 1.296 39.297 38.000 0.001 0.000 1.289 191 I HN 0.583 nan 8.210 nan 0.000 0.441 192 R N 2.367 122.844 120.500 -0.039 0.000 2.912 192 R HA 0.487 4.827 4.340 0.000 0.000 0.262 192 R C -0.226 176.026 176.300 -0.079 0.000 1.057 192 R CA -0.658 55.389 56.100 -0.088 0.000 0.981 192 R CB 1.338 31.569 30.300 -0.115 0.000 1.201 192 R HN 0.800 nan 8.270 nan 0.000 0.484 193 T N -1.338 113.128 114.554 -0.146 0.000 3.549 193 T HA -0.114 4.236 4.350 0.000 0.000 0.398 193 T C -1.989 172.721 174.700 0.018 0.000 0.766 193 T CA -0.169 61.902 62.100 -0.048 0.000 2.007 193 T CB -1.737 67.122 68.868 -0.016 0.000 1.727 193 T HN 0.440 nan 8.240 nan 0.000 0.693 194 P HA 0.474 nan 4.420 nan 0.000 0.269 194 P C -0.162 177.216 177.300 0.129 0.000 1.209 194 P CA -0.096 63.082 63.100 0.131 0.000 0.776 194 P CB 1.393 33.285 31.700 0.321 0.000 0.876 195 S N 1.816 117.582 115.700 0.110 0.000 2.548 195 S HA 0.621 5.092 4.470 0.000 0.000 0.276 195 S C -1.592 173.165 174.600 0.262 0.000 1.129 195 S CA -0.638 57.647 58.200 0.141 0.000 0.931 195 S CB 0.578 63.818 63.200 0.067 0.000 1.068 195 S HN 0.383 nan 8.310 nan 0.000 0.480 196 L N 5.580 126.971 121.223 0.279 0.000 2.436 196 L HA 0.856 5.196 4.340 0.000 0.000 0.268 196 L C -1.513 175.504 176.870 0.246 0.000 0.974 196 L CA -0.379 54.644 54.840 0.305 0.000 0.826 196 L CB 1.925 44.137 42.059 0.255 0.000 1.291 196 L HN 0.498 nan 8.230 nan 0.000 0.406 197 V N 4.011 124.078 119.914 0.254 0.000 2.914 197 V HA 0.685 4.805 4.120 0.000 0.000 0.314 197 V C -0.323 175.914 176.094 0.238 0.000 1.084 197 V CA -0.683 61.750 62.300 0.223 0.000 0.963 197 V CB 1.930 33.871 31.823 0.197 0.000 1.025 197 V HN 0.673 nan 8.190 nan 0.000 0.432 198 I N 3.235 123.935 120.570 0.216 0.000 2.644 198 I HA 0.490 4.660 4.170 0.000 0.000 0.291 198 I C -0.917 175.331 176.117 0.219 0.000 1.180 198 I CA -0.388 61.055 61.300 0.238 0.000 1.040 198 I CB 2.434 40.543 38.000 0.182 0.000 1.255 198 I HN 0.945 nan 8.210 nan 0.000 0.422 199 N N 3.244 122.090 118.700 0.243 0.000 3.201 199 N HA 0.310 5.050 4.740 0.000 0.000 0.344 199 N C 0.067 175.720 175.510 0.239 0.000 1.465 199 N CA -0.601 52.562 53.050 0.189 0.000 0.731 199 N CB 0.552 39.109 38.487 0.115 0.000 1.677 199 N HN 0.381 nan 8.380 nan 0.000 0.631 200 D N -0.346 120.149 120.400 0.158 0.000 2.263 200 D HA -0.001 4.639 4.640 0.000 0.000 0.208 200 D C 1.378 177.740 176.300 0.104 0.000 0.971 200 D CA 1.087 55.184 54.000 0.162 0.000 0.867 200 D CB 0.424 41.282 40.800 0.096 0.000 0.929 200 D HN 0.415 nan 8.370 nan 0.000 0.492 201 L N -0.328 120.826 121.223 -0.115 0.000 2.519 201 L HA 0.263 4.603 4.340 0.000 0.000 0.194 201 L C 1.366 177.651 176.870 -0.975 0.000 1.072 201 L CA 0.169 54.752 54.840 -0.427 0.000 0.845 201 L CB 0.116 42.009 42.059 -0.278 0.000 1.138 201 L HN -0.073 nan 8.230 nan 0.000 0.487 202 I N -3.109 117.138 120.570 -0.538 0.000 3.445 202 I HA 0.543 4.713 4.170 0.000 0.000 0.303 202 I C -1.174 175.028 176.117 0.142 0.000 1.129 202 I CA -1.047 60.045 61.300 -0.348 0.000 0.989 202 I CB 2.147 39.989 38.000 -0.264 0.000 1.314 202 I HN -0.011 nan 8.210 nan 0.000 0.488 203 Y N 0.625 120.994 120.300 0.115 0.000 2.562 203 Y HA 0.918 5.468 4.550 0.000 0.000 0.345 203 Y C -1.391 174.573 175.900 0.107 0.000 1.045 203 Y CA -1.210 56.964 58.100 0.122 0.000 1.028 203 Y CB 1.459 39.961 38.460 0.069 0.000 1.297 203 Y HN 0.895 nan 8.280 nan 0.000 0.463 204 A N 2.928 125.868 122.820 0.200 0.000 2.455 204 A HA 0.667 4.987 4.320 0.000 0.000 0.300 204 A C -2.588 175.207 177.584 0.351 0.000 1.040 204 A CA -0.701 51.398 52.037 0.104 0.000 0.697 204 A CB 1.233 20.286 19.000 0.089 0.000 1.265 204 A HN 0.997 nan 8.150 nan 0.000 0.407 205 Y N 1.079 121.494 120.300 0.191 0.000 2.391 205 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 205 Y C -0.251 175.732 175.900 0.138 0.000 0.965 205 Y CA -0.295 57.921 58.100 0.193 0.000 1.067 205 Y CB 2.144 40.747 38.460 0.238 0.000 1.199 205 Y HN 0.808 nan 8.280 nan 0.000 0.450 206 T N 4.112 118.360 114.554 -0.510 0.000 2.903 206 T HA 0.808 5.158 4.350 0.000 0.000 0.299 206 T C -1.531 172.830 174.700 -0.564 0.000 1.093 206 T CA -0.207 61.631 62.100 -0.437 0.000 1.002 206 T CB 0.792 69.577 68.868 -0.138 0.000 1.127 206 T HN 0.955 nan 8.240 nan 0.000 0.488 207 S N 3.125 118.609 115.700 -0.361 0.000 2.570 207 S HA 0.532 5.002 4.470 0.000 0.000 0.270 207 S C -1.330 173.225 174.600 -0.076 0.000 1.149 207 S CA -1.084 56.989 58.200 -0.211 0.000 0.837 207 S CB 1.495 64.579 63.200 -0.193 0.000 1.124 207 S HN 0.778 nan 8.310 nan 0.000 0.465 208 N N 0.609 119.288 118.700 -0.035 0.000 2.421 208 N HA 0.490 5.230 4.740 0.000 0.000 0.285 208 N C -1.698 173.829 175.510 0.028 0.000 1.027 208 N CA -0.489 52.566 53.050 0.008 0.000 0.918 208 N CB 1.115 39.600 38.487 -0.003 0.000 1.152 208 N HN 0.626 nan 8.380 nan 0.000 0.485 209 L N 5.648 126.919 121.223 0.079 0.000 2.325 209 L HA 0.581 4.921 4.340 0.000 0.000 0.281 209 L C -1.250 175.700 176.870 0.133 0.000 1.004 209 L CA -0.478 54.419 54.840 0.094 0.000 0.823 209 L CB 1.019 43.135 42.059 0.096 0.000 1.236 209 L HN 0.437 nan 8.230 nan 0.000 0.415 210 I N 4.272 124.889 120.570 0.078 0.000 2.354 210 I HA 0.266 4.436 4.170 0.000 0.000 0.292 210 I C 1.382 177.543 176.117 0.072 0.000 0.989 210 I CA -0.260 61.080 61.300 0.067 0.000 1.188 210 I CB 2.057 40.075 38.000 0.031 0.000 1.342 210 I HN 0.802 nan 8.210 nan 0.000 0.457 211 T N 2.645 117.252 114.554 0.089 0.000 3.007 211 T HA -0.094 4.256 4.350 0.000 0.000 0.270 211 T C 0.867 175.595 174.700 0.045 0.000 1.107 211 T CA 0.764 62.914 62.100 0.082 0.000 1.118 211 T CB -0.023 68.904 68.868 0.099 0.000 0.889 211 T HN 0.624 nan 8.240 nan 0.000 0.506 212 R N 0.004 120.524 120.500 0.033 0.000 2.569 212 R HA 0.494 4.834 4.340 0.000 0.000 0.293 212 R C 0.003 176.315 176.300 0.019 0.000 1.186 212 R CA 0.258 56.372 56.100 0.023 0.000 0.956 212 R CB 0.775 31.088 30.300 0.021 0.000 1.196 212 R HN 0.482 nan 8.270 nan 0.000 0.444 213 G N 1.486 110.295 108.800 0.015 0.000 2.828 213 G HA2 -0.266 3.694 3.960 0.000 0.000 0.463 213 G HA3 -0.266 3.694 3.960 0.000 0.000 0.463 213 G C 0.129 175.034 174.900 0.009 0.000 1.394 213 G CA -0.265 44.842 45.100 0.013 0.000 0.862 213 G HN 0.677 nan 8.290 nan 0.000 0.540 214 c N 0.572 119.175 118.600 0.006 0.000 2.974 214 c HA 0.439 5.009 4.570 0.000 0.000 0.282 214 c C 0.841 174.933 174.090 0.003 0.000 1.292 214 c CA -0.198 56.129 56.329 -0.003 0.000 1.710 214 c CB -0.731 41.771 42.510 -0.014 0.000 2.036 214 c HN 0.634 nan 8.230 nan 0.000 0.629 215 Q N 1.448 121.257 119.800 0.015 0.000 2.222 215 Q HA 0.374 4.714 4.340 0.000 0.000 0.252 215 Q C -0.300 175.714 176.000 0.023 0.000 0.926 215 Q CA -0.009 55.809 55.803 0.025 0.000 0.899 215 Q CB 0.543 29.302 28.738 0.035 0.000 1.250 215 Q HN 0.289 nan 8.270 nan 0.000 0.441 216 D N 1.237 121.653 120.400 0.028 0.000 2.458 216 D HA 0.015 4.656 4.640 0.000 0.000 0.243 216 D C 0.057 176.370 176.300 0.023 0.000 1.146 216 D CA 0.289 54.304 54.000 0.025 0.000 0.877 216 D CB 0.425 41.244 40.800 0.032 0.000 1.176 216 D HN 0.610 nan 8.370 nan 0.000 0.461 217 I N 0.639 121.217 120.570 0.014 0.000 3.658 217 I HA 0.527 4.697 4.170 0.000 0.000 0.328 217 I C 1.022 177.139 176.117 0.002 0.000 1.567 217 I CA -0.296 61.011 61.300 0.010 0.000 1.078 217 I CB 0.256 38.261 38.000 0.009 0.000 1.267 217 I HN 0.589 nan 8.210 nan 0.000 0.495 218 G N 2.265 111.067 108.800 0.002 0.000 2.358 218 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 218 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 218 G C 0.173 175.059 174.900 -0.023 0.000 1.073 218 G CA 0.340 45.436 45.100 -0.006 0.000 0.635 218 G HN 0.643 nan 8.290 nan 0.000 0.509 219 K N -0.154 120.224 120.400 -0.037 0.000 2.480 219 K HA 0.788 5.108 4.320 0.000 0.000 0.258 219 K C -0.656 175.896 176.600 -0.081 0.000 0.990 219 K CA 0.059 56.302 56.287 -0.074 0.000 0.857 219 K CB 2.328 34.762 32.500 -0.111 0.000 1.384 219 K HN 1.404 nan 8.250 nan 0.000 0.446 220 S N -0.333 115.294 115.700 -0.123 0.000 2.614 220 S HA 0.335 4.805 4.470 0.000 0.000 0.280 220 S C -1.579 172.980 174.600 -0.068 0.000 1.111 220 S CA -1.044 57.113 58.200 -0.072 0.000 0.847 220 S CB -0.092 63.113 63.200 0.008 0.000 1.079 220 S HN 0.501 nan 8.310 nan 0.000 0.452 221 Y N 0.892 121.202 120.300 0.016 0.000 2.320 221 Y HA 0.707 5.257 4.550 0.000 0.000 0.324 221 Y C 0.583 176.506 175.900 0.039 0.000 1.190 221 Y CA -0.351 57.768 58.100 0.032 0.000 1.215 221 Y CB 1.025 39.495 38.460 0.015 0.000 1.221 221 Y HN 0.784 nan 8.280 nan 0.000 0.486 222 Q N 1.718 121.674 119.800 0.259 0.000 2.341 222 Q HA 0.545 4.885 4.340 0.000 0.000 0.268 222 Q C -1.819 174.329 176.000 0.247 0.000 1.013 222 Q CA -0.594 55.311 55.803 0.170 0.000 0.798 222 Q CB 1.387 30.175 28.738 0.083 0.000 1.253 222 Q HN 0.559 nan 8.270 nan 0.000 0.457 223 V N 5.216 125.208 119.914 0.130 0.000 2.394 223 V HA 0.484 4.604 4.120 0.000 0.000 0.282 223 V C -0.671 175.480 176.094 0.095 0.000 1.031 223 V CA -0.856 61.508 62.300 0.107 0.000 0.881 223 V CB 1.249 33.085 31.823 0.023 0.000 0.982 223 V HN 0.743 nan 8.190 nan 0.000 0.451 224 L N 4.951 126.290 121.223 0.193 0.000 2.333 224 L HA 0.604 4.944 4.340 0.000 0.000 0.280 224 L C -0.403 176.548 176.870 0.134 0.000 1.004 224 L CA 0.112 55.055 54.840 0.172 0.000 0.820 224 L CB 1.682 43.943 42.059 0.337 0.000 1.247 224 L HN 0.821 nan 8.230 nan 0.000 0.416 225 Q N 5.361 125.232 119.800 0.119 0.000 2.333 225 Q HA 0.662 5.002 4.340 0.000 0.000 0.267 225 Q C -1.762 174.251 176.000 0.022 0.000 1.012 225 Q CA -0.599 55.276 55.803 0.119 0.000 0.824 225 Q CB 1.649 30.538 28.738 0.252 0.000 1.290 225 Q HN 0.783 nan 8.270 nan 0.000 0.449 226 I N 2.824 123.352 120.570 -0.071 0.000 2.569 226 I HA 0.796 4.966 4.170 0.000 0.000 0.296 226 I C 0.210 176.152 176.117 -0.293 0.000 1.028 226 I CA -0.757 60.419 61.300 -0.206 0.000 1.082 226 I CB 2.272 40.256 38.000 -0.027 0.000 1.264 226 I HN 0.869 nan 8.210 nan 0.000 0.429 227 G N 5.361 113.789 108.800 -0.620 0.000 2.578 227 G HA2 0.687 4.647 3.960 0.000 0.000 0.302 227 G HA3 0.687 4.647 3.960 0.000 0.000 0.302 227 G C -1.467 173.359 174.900 -0.122 0.000 1.243 227 G CA -0.572 44.348 45.100 -0.301 0.000 0.843 227 G HN 0.690 nan 8.290 nan 0.000 0.486 228 I N -2.329 118.384 120.570 0.239 0.000 3.074 228 I HA 0.737 4.907 4.170 0.000 0.000 0.310 228 I C -1.238 175.125 176.117 0.410 0.000 1.153 228 I CA -1.490 60.022 61.300 0.353 0.000 0.993 228 I CB 2.487 40.585 38.000 0.163 0.000 1.237 228 I HN 0.365 nan 8.210 nan 0.000 0.443 229 I N 2.863 123.676 120.570 0.405 0.000 2.328 229 I HA 0.378 4.548 4.170 0.000 0.000 0.287 229 I C 0.093 176.221 176.117 0.018 0.000 1.012 229 I CA -0.133 61.195 61.300 0.046 0.000 1.195 229 I CB 1.649 39.520 38.000 -0.215 0.000 1.350 229 I HN 0.782 nan 8.210 nan 0.000 0.464 230 T N 2.556 117.104 114.554 -0.009 0.000 2.926 230 T HA 0.630 4.980 4.350 0.000 0.000 0.289 230 T C -0.313 174.332 174.700 -0.091 0.000 1.054 230 T CA -0.800 61.275 62.100 -0.041 0.000 1.015 230 T CB 1.908 70.778 68.868 0.004 0.000 1.167 230 T HN 0.089 nan 8.240 nan 0.000 0.526 231 V N 3.416 123.267 119.914 -0.106 0.000 2.498 231 V HA 0.336 4.456 4.120 0.000 0.000 0.279 231 V C 0.601 176.671 176.094 -0.040 0.000 1.048 231 V CA -0.737 61.500 62.300 -0.105 0.000 0.967 231 V CB 0.374 32.148 31.823 -0.081 0.000 0.988 231 V HN 1.070 nan 8.190 nan 0.000 0.473 232 N N 3.125 121.803 118.700 -0.037 0.000 2.431 232 N HA 0.158 4.898 4.740 0.000 0.000 0.289 232 N C 1.328 176.841 175.510 0.004 0.000 1.277 232 N CA -0.070 52.973 53.050 -0.012 0.000 0.972 232 N CB 0.096 38.576 38.487 -0.012 0.000 1.143 232 N HN 0.491 nan 8.380 nan 0.000 0.578 233 S N -1.464 114.241 115.700 0.009 0.000 2.370 233 S HA -0.199 4.271 4.470 0.000 0.000 0.226 233 S C 0.775 175.387 174.600 0.020 0.000 1.033 233 S CA 1.329 59.539 58.200 0.016 0.000 1.011 233 S CB -0.686 62.522 63.200 0.014 0.000 0.852 233 S HN 0.612 nan 8.310 nan 0.000 0.457 234 D N 2.042 122.452 120.400 0.018 0.000 2.371 234 D HA 0.138 4.778 4.640 0.000 0.000 0.234 234 D C 0.463 176.783 176.300 0.034 0.000 1.049 234 D CA 0.279 54.294 54.000 0.025 0.000 0.907 234 D CB -0.471 40.343 40.800 0.024 0.000 0.891 234 D HN 0.456 nan 8.370 nan 0.000 0.531 235 L N -0.496 120.746 121.223 0.031 0.000 3.597 235 L HA -0.215 4.126 4.340 0.000 0.000 0.440 235 L C -0.748 176.147 176.870 0.041 0.000 1.277 235 L CA 0.052 54.923 54.840 0.051 0.000 0.852 235 L CB -2.060 40.043 42.059 0.073 0.000 1.708 235 L HN -0.118 nan 8.230 nan 0.000 0.885 236 V N -0.896 119.000 119.914 -0.030 0.000 2.888 236 V HA 0.493 4.613 4.120 0.000 0.000 0.309 236 V C -2.071 173.880 176.094 -0.239 0.000 1.114 236 V CA -1.385 60.824 62.300 -0.151 0.000 0.940 236 V CB 2.756 34.528 31.823 -0.085 0.000 1.021 236 V HN -0.054 nan 8.190 nan 0.000 0.426 237 P HA 0.235 nan 4.420 nan 0.000 0.266 237 P C -1.114 176.143 177.300 -0.072 0.000 1.195 237 P CA 0.346 63.256 63.100 -0.317 0.000 0.768 237 P CB 0.493 31.901 31.700 -0.486 0.000 0.838 238 D N 1.269 121.698 120.400 0.047 0.000 2.599 238 D HA 0.292 4.932 4.640 0.000 0.000 0.252 238 D C -0.988 175.247 176.300 -0.108 0.000 1.232 238 D CA -0.496 53.571 54.000 0.111 0.000 0.819 238 D CB 1.535 42.349 40.800 0.024 0.000 1.401 238 D HN 0.099 nan 8.370 nan 0.000 0.429 239 L N 2.168 123.198 121.223 -0.322 0.000 2.319 239 L HA 0.333 4.673 4.340 0.000 0.000 0.280 239 L C 0.632 177.429 176.870 -0.122 0.000 1.099 239 L CA -0.124 54.412 54.840 -0.508 0.000 0.828 239 L CB 0.431 41.977 42.059 -0.855 0.000 1.150 239 L HN 0.245 nan 8.230 nan 0.000 0.442 240 N N 5.520 124.270 118.700 0.083 0.000 2.626 240 N HA 0.320 5.060 4.740 0.000 0.000 0.249 240 N C -2.573 173.076 175.510 0.230 0.000 1.021 240 N CA -1.539 51.589 53.050 0.130 0.000 0.886 240 N CB 1.575 40.122 38.487 0.099 0.000 1.149 240 N HN 0.315 nan 8.380 nan 0.000 0.517 241 P HA 0.122 nan 4.420 nan 0.000 0.271 241 P C -0.199 177.142 177.300 0.068 0.000 1.220 241 P CA -0.092 63.096 63.100 0.146 0.000 0.768 241 P CB 2.009 33.792 31.700 0.139 0.000 0.848 242 R N 2.430 122.948 120.500 0.030 0.000 2.164 242 R HA 0.384 4.724 4.340 0.000 0.000 0.198 242 R C 0.624 176.890 176.300 -0.057 0.000 1.028 242 R CA 0.853 56.954 56.100 0.002 0.000 1.083 242 R CB 0.077 30.399 30.300 0.038 0.000 1.026 242 R HN 0.497 nan 8.270 nan 0.000 0.514 243 I N -1.261 119.269 120.570 -0.067 0.000 2.828 243 I HA 0.426 4.596 4.170 0.000 0.000 0.302 243 I C -0.772 175.333 176.117 -0.021 0.000 1.101 243 I CA -1.054 60.201 61.300 -0.076 0.000 1.031 243 I CB 2.367 40.286 38.000 -0.135 0.000 1.231 243 I HN -0.178 nan 8.210 nan 0.000 0.427 244 S N 2.692 118.387 115.700 -0.008 0.000 2.571 244 S HA 0.457 4.927 4.470 0.000 0.000 0.284 244 S C -1.534 173.083 174.600 0.028 0.000 1.128 244 S CA -0.454 57.759 58.200 0.022 0.000 0.970 244 S CB 1.152 64.357 63.200 0.009 0.000 1.039 244 S HN 0.710 nan 8.310 nan 0.000 0.485 245 H N 2.766 121.805 119.070 -0.052 0.000 2.667 245 H HA 0.445 5.001 4.556 0.000 0.000 0.353 245 H C -1.322 173.934 175.328 -0.120 0.000 1.072 245 H CA -0.241 55.720 56.048 -0.145 0.000 1.214 245 H CB 1.782 31.389 29.762 -0.258 0.000 1.600 245 H HN 0.579 nan 8.280 nan 0.000 0.527 246 T N 6.629 120.757 114.554 -0.711 0.000 2.753 246 T HA 0.222 4.572 4.350 0.000 0.000 0.297 246 T C -0.007 174.460 174.700 -0.389 0.000 0.981 246 T CA -0.405 61.498 62.100 -0.328 0.000 0.956 246 T CB -0.397 68.347 68.868 -0.206 0.000 0.936 246 T HN 0.228 nan 8.240 nan 0.000 0.463 247 F N 2.992 122.964 119.950 0.037 0.000 2.471 247 F HA 0.170 4.697 4.527 0.000 0.000 0.353 247 F C 1.472 177.321 175.800 0.082 0.000 1.113 247 F CA -0.748 57.329 58.000 0.129 0.000 1.262 247 F CB 0.414 39.500 39.000 0.144 0.000 1.146 247 F HN 0.444 nan 8.300 nan 0.000 0.578 248 N N 3.720 122.532 118.700 0.187 0.000 2.294 248 N HA -0.140 4.600 4.740 0.000 0.000 0.263 248 N C 1.369 176.878 175.510 -0.001 0.000 1.281 248 N CA 0.201 53.297 53.050 0.077 0.000 0.846 248 N CB 0.410 38.924 38.487 0.046 0.000 1.061 248 N HN 0.858 nan 8.380 nan 0.000 0.478 249 I N 4.063 124.520 120.570 -0.189 0.000 2.335 249 I HA -0.324 3.846 4.170 0.000 0.000 0.251 249 I C 1.140 177.128 176.117 -0.215 0.000 1.129 249 I CA 1.469 62.519 61.300 -0.417 0.000 1.402 249 I CB 0.021 37.454 38.000 -0.945 0.000 1.069 249 I HN 0.605 nan 8.210 nan 0.000 0.424 250 N N 0.762 119.383 118.700 -0.132 0.000 2.331 250 N HA -0.167 4.573 4.740 0.000 0.000 0.180 250 N C 1.279 176.762 175.510 -0.045 0.000 1.019 250 N CA 1.158 54.159 53.050 -0.081 0.000 0.881 250 N CB -0.054 38.399 38.487 -0.056 0.000 0.972 250 N HN 0.329 nan 8.380 nan 0.000 0.435 251 D N 0.589 120.975 120.400 -0.022 0.000 2.178 251 D HA -0.139 4.501 4.640 0.000 0.000 0.201 251 D C 0.318 176.613 176.300 -0.008 0.000 0.980 251 D CA 0.855 54.856 54.000 0.000 0.000 0.842 251 D CB -0.419 40.405 40.800 0.039 0.000 0.948 251 D HN 0.142 nan 8.370 nan 0.000 0.472 252 N N 0.530 119.218 118.700 -0.019 0.000 2.738 252 N HA -0.207 4.533 4.740 0.000 0.000 0.249 252 N C -1.046 174.464 175.510 -0.001 0.000 1.047 252 N CA 0.212 53.252 53.050 -0.016 0.000 0.707 252 N CB -0.837 37.640 38.487 -0.016 0.000 0.937 252 N HN 0.055 nan 8.380 nan 0.000 0.545 253 R N 0.835 121.333 120.500 -0.004 0.000 2.698 253 R HA 0.274 4.614 4.340 0.000 0.000 0.266 253 R C 0.337 176.634 176.300 -0.005 0.000 1.026 253 R CA 0.376 56.463 56.100 -0.022 0.000 1.102 253 R CB 0.474 30.731 30.300 -0.073 0.000 0.978 253 R HN 0.140 nan 8.270 nan 0.000 0.436 254 K N 0.231 120.638 120.400 0.011 0.000 2.536 254 K HA 0.227 4.547 4.320 0.000 0.000 0.269 254 K C -0.556 176.070 176.600 0.043 0.000 0.965 254 K CA -0.801 55.502 56.287 0.027 0.000 0.860 254 K CB 2.122 34.650 32.500 0.047 0.000 1.423 254 K HN 0.516 nan 8.250 nan 0.000 0.438 255 S N 0.378 116.099 115.700 0.035 0.000 3.628 255 S HA -0.180 4.290 4.470 0.000 0.000 0.373 255 S C -0.018 174.615 174.600 0.056 0.000 0.968 255 S CA 0.316 58.557 58.200 0.069 0.000 1.215 255 S CB -1.549 61.707 63.200 0.094 0.000 0.912 255 S HN 0.537 nan 8.310 nan 0.000 0.495 256 c N 2.207 120.809 118.600 0.004 0.000 2.534 256 c HA 0.769 5.340 4.570 0.000 0.000 0.385 256 c C 1.060 175.148 174.090 -0.004 0.000 1.264 256 c CA -0.504 55.800 56.329 -0.042 0.000 2.342 256 c CB 1.317 43.774 42.510 -0.088 0.000 2.564 256 c HN 0.750 nan 8.230 nan 0.000 0.603 257 S N 0.717 116.401 115.700 -0.026 0.000 2.599 257 S HA 0.806 5.276 4.470 0.000 0.000 0.294 257 S C -0.913 173.820 174.600 0.221 0.000 1.094 257 S CA -0.509 57.762 58.200 0.118 0.000 0.931 257 S CB 1.115 64.439 63.200 0.207 0.000 1.093 257 S HN 0.553 nan 8.310 nan 0.000 0.488 258 L N 0.933 122.381 121.223 0.374 0.000 2.309 258 L HA 0.981 5.321 4.340 0.000 0.000 0.261 258 L C -0.516 176.616 176.870 0.436 0.000 1.021 258 L CA -0.867 54.223 54.840 0.416 0.000 0.823 258 L CB 1.941 44.142 42.059 0.237 0.000 1.366 258 L HN 0.796 nan 8.230 nan 0.000 0.423 259 A N 1.527 124.533 122.820 0.308 0.000 2.589 259 A HA 0.780 5.100 4.320 0.000 0.000 0.296 259 A C -1.646 175.998 177.584 0.100 0.000 1.062 259 A CA -0.449 51.612 52.037 0.040 0.000 0.686 259 A CB 1.425 20.178 19.000 -0.411 0.000 1.282 259 A HN 0.539 nan 8.150 nan 0.000 0.404 260 L N 1.459 122.705 121.223 0.038 0.000 2.334 260 L HA 0.698 5.038 4.340 0.000 0.000 0.273 260 L C -0.593 176.215 176.870 -0.103 0.000 1.013 260 L CA -0.660 54.200 54.840 0.034 0.000 0.816 260 L CB 1.933 44.021 42.059 0.048 0.000 1.278 260 L HN 0.665 nan 8.230 nan 0.000 0.431 261 L N 3.480 124.610 121.223 -0.155 0.000 2.485 261 L HA 0.372 4.712 4.340 0.000 0.000 0.260 261 L C -0.027 176.694 176.870 -0.249 0.000 0.998 261 L CA 0.091 54.657 54.840 -0.457 0.000 0.883 261 L CB 0.619 42.365 42.059 -0.520 0.000 1.196 261 L HN 0.915 nan 8.230 nan 0.000 0.443 262 N N 0.988 119.560 118.700 -0.213 0.000 1.629 262 N HA -0.338 4.402 4.740 0.000 0.000 0.153 262 N C 0.568 176.008 175.510 -0.117 0.000 0.652 262 N CA 2.319 55.291 53.050 -0.130 0.000 1.156 262 N CB -0.652 37.762 38.487 -0.121 0.000 1.324 262 N HN 0.707 nan 8.380 nan 0.000 0.449 263 T N -1.744 112.742 114.554 -0.114 0.000 3.145 263 T HA 0.263 4.614 4.350 0.000 0.000 0.255 263 T C -0.687 174.001 174.700 -0.020 0.000 1.039 263 T CA -0.111 61.907 62.100 -0.137 0.000 0.928 263 T CB 0.052 68.769 68.868 -0.252 0.000 1.029 263 T HN 0.212 nan 8.240 nan 0.000 0.554 264 D N 1.454 121.864 120.400 0.017 0.000 2.175 264 D HA 0.471 5.111 4.640 0.000 0.000 0.248 264 D C -0.606 175.787 176.300 0.155 0.000 1.047 264 D CA -0.390 53.662 54.000 0.088 0.000 0.883 264 D CB 2.309 43.187 40.800 0.130 0.000 1.180 264 D HN 0.069 nan 8.370 nan 0.000 0.438 265 V N 3.033 123.026 119.914 0.132 0.000 2.370 265 V HA 0.209 4.329 4.120 0.000 0.000 0.283 265 V C -0.763 175.430 176.094 0.164 0.000 1.023 265 V CA -0.708 61.698 62.300 0.177 0.000 0.857 265 V CB 0.611 32.506 31.823 0.120 0.000 0.985 265 V HN 0.365 nan 8.190 nan 0.000 0.443 266 Y N 3.339 123.713 120.300 0.124 0.000 2.328 266 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 266 Y C 0.342 176.414 175.900 0.286 0.000 1.008 266 Y CA -0.476 57.751 58.100 0.212 0.000 1.129 266 Y CB 1.545 40.166 38.460 0.268 0.000 1.185 266 Y HN 0.605 nan 8.280 nan 0.000 0.476 267 Q N 4.171 124.095 119.800 0.206 0.000 2.320 267 Q HA 0.478 4.819 4.340 0.000 0.000 0.268 267 Q C -2.110 173.795 176.000 -0.159 0.000 1.023 267 Q CA -0.989 54.834 55.803 0.034 0.000 0.744 267 Q CB 1.304 29.975 28.738 -0.112 0.000 1.246 267 Q HN 0.718 nan 8.270 nan 0.000 0.462 268 L N 4.480 125.442 121.223 -0.436 0.000 2.282 268 L HA 0.593 4.933 4.340 0.000 0.000 0.288 268 L C -1.499 175.145 176.870 -0.376 0.000 1.033 268 L CA 0.059 54.542 54.840 -0.595 0.000 0.807 268 L CB 1.142 42.377 42.059 -1.374 0.000 1.209 268 L HN 0.851 nan 8.230 nan 0.000 0.423 269 c N 2.087 120.541 118.600 -0.244 0.000 2.994 269 c HA 0.742 5.312 4.570 0.000 0.000 0.304 269 c C 0.029 174.062 174.090 -0.095 0.000 1.273 269 c CA -0.865 55.374 56.329 -0.150 0.000 1.537 269 c CB 1.981 44.404 42.510 -0.146 0.000 2.001 269 c HN 0.813 nan 8.230 nan 0.000 0.471 270 S N 0.300 115.986 115.700 -0.023 0.000 2.565 270 S HA 0.734 5.204 4.470 0.000 0.000 0.290 270 S C 0.027 174.641 174.600 0.023 0.000 1.150 270 S CA -0.081 58.118 58.200 -0.001 0.000 1.058 270 S CB 0.903 64.175 63.200 0.120 0.000 1.032 270 S HN 1.006 nan 8.310 nan 0.000 0.510 271 T N 2.015 116.572 114.554 0.005 0.000 3.466 271 T HA 0.459 4.810 4.350 0.000 0.000 0.297 271 T C -2.585 172.128 174.700 0.022 0.000 1.640 271 T CA -1.503 60.605 62.100 0.013 0.000 1.631 271 T CB 0.473 69.338 68.868 -0.005 0.000 0.928 271 T HN 0.492 nan 8.240 nan 0.000 0.688 272 P HA 0.217 nan 4.420 nan 0.000 0.268 272 P C -0.093 177.235 177.300 0.047 0.000 1.208 272 P CA -0.197 62.950 63.100 0.079 0.000 0.777 272 P CB 1.185 32.999 31.700 0.189 0.000 0.875 273 K N 0.179 120.599 120.400 0.034 0.000 2.438 273 K HA 0.216 4.536 4.320 0.000 0.000 0.206 273 K C 0.348 176.965 176.600 0.029 0.000 1.081 273 K CA -0.027 56.273 56.287 0.022 0.000 1.053 273 K CB 0.795 33.298 32.500 0.005 0.000 0.908 273 K HN 0.410 nan 8.250 nan 0.000 0.556 274 V N -0.814 119.128 119.914 0.047 0.000 3.102 274 V HA 0.397 4.517 4.120 0.000 0.000 0.312 274 V C -1.033 175.114 176.094 0.088 0.000 1.135 274 V CA -1.368 60.965 62.300 0.055 0.000 1.022 274 V CB 1.679 33.529 31.823 0.045 0.000 1.056 274 V HN 0.171 nan 8.190 nan 0.000 0.436 275 D N 0.136 120.588 120.400 0.088 0.000 2.384 275 D HA 0.149 4.789 4.640 0.000 0.000 0.244 275 D C 0.946 177.350 176.300 0.172 0.000 1.251 275 D CA 0.180 54.249 54.000 0.115 0.000 0.961 275 D CB 0.766 41.624 40.800 0.097 0.000 1.116 275 D HN 0.792 nan 8.370 nan 0.000 0.484 276 E N -0.564 119.766 120.200 0.217 0.000 2.038 276 E HA -0.272 4.078 4.350 0.000 0.000 0.195 276 E C 2.025 178.871 176.600 0.411 0.000 1.000 276 E CA 1.095 57.693 56.400 0.330 0.000 0.803 276 E CB 0.092 30.009 29.700 0.361 0.000 0.750 276 E HN 0.362 nan 8.360 nan 0.000 0.448 277 R N 0.012 120.695 120.500 0.305 0.000 2.083 277 R HA -0.118 4.222 4.340 0.000 0.000 0.237 277 R C 2.605 179.009 176.300 0.173 0.000 1.137 277 R CA 1.599 57.812 56.100 0.188 0.000 0.951 277 R CB -0.348 29.833 30.300 -0.198 0.000 0.851 277 R HN 0.090 nan 8.270 nan 0.000 0.434 278 S N 0.873 116.640 115.700 0.111 0.000 2.382 278 S HA -0.174 4.296 4.470 0.000 0.000 0.228 278 S C 1.501 176.156 174.600 0.093 0.000 1.027 278 S CA 1.531 59.778 58.200 0.077 0.000 0.991 278 S CB -0.323 62.907 63.200 0.051 0.000 0.823 278 S HN 0.332 nan 8.310 nan 0.000 0.469 279 D N 0.354 120.835 120.400 0.134 0.000 2.117 279 D HA -0.120 4.520 4.640 0.000 0.000 0.197 279 D C 1.505 177.793 176.300 -0.020 0.000 0.987 279 D CA 1.217 55.245 54.000 0.047 0.000 0.829 279 D CB -0.236 40.611 40.800 0.079 0.000 0.961 279 D HN 0.456 nan 8.370 nan 0.000 0.460 280 Y N 0.217 120.522 120.300 0.009 0.000 2.439 280 Y HA 0.147 4.697 4.550 0.000 0.000 0.292 280 Y C 2.367 178.271 175.900 0.007 0.000 1.130 280 Y CA 0.896 58.992 58.100 -0.007 0.000 1.254 280 Y CB -0.315 38.166 38.460 0.035 0.000 1.000 280 Y HN 0.029 nan 8.280 nan 0.000 0.554 281 A N -0.430 122.481 122.820 0.151 0.000 1.970 281 A HA -0.016 4.304 4.320 0.000 0.000 0.216 281 A C 1.289 178.885 177.584 0.020 0.000 1.170 281 A CA 0.873 52.957 52.037 0.077 0.000 0.645 281 A CB -0.640 18.392 19.000 0.053 0.000 0.816 281 A HN 0.274 nan 8.150 nan 0.000 0.447 282 S N 0.045 115.740 115.700 -0.007 0.000 2.462 282 S HA 0.620 5.090 4.470 0.000 0.000 0.294 282 S C -3.031 171.518 174.600 -0.086 0.000 1.144 282 S CA -1.749 56.427 58.200 -0.040 0.000 1.088 282 S CB 1.469 64.646 63.200 -0.038 0.000 1.009 282 S HN 0.013 nan 8.310 nan 0.000 0.484 283 P HA 0.475 nan 4.420 nan 0.000 0.270 283 P C 0.490 177.696 177.300 -0.157 0.000 1.223 283 P CA 0.970 63.983 63.100 -0.145 0.000 0.785 283 P CB 0.170 31.795 31.700 -0.125 0.000 0.923 284 G N 0.880 109.551 108.800 -0.214 0.000 2.777 284 G HA2 -0.077 3.884 3.960 0.000 0.000 0.686 284 G HA3 -0.077 3.884 3.960 0.000 0.000 0.686 284 G C -0.464 174.303 174.900 -0.222 0.000 1.177 284 G CA -0.378 44.595 45.100 -0.213 0.000 0.775 284 G HN 0.684 nan 8.290 nan 0.000 0.613 285 I N -1.391 119.042 120.570 -0.228 0.000 2.783 285 I HA 0.812 4.983 4.170 0.000 0.000 0.312 285 I C 0.297 176.300 176.117 -0.191 0.000 0.988 285 I CA -1.169 59.982 61.300 -0.248 0.000 1.182 285 I CB 1.344 39.199 38.000 -0.241 0.000 1.368 285 I HN 0.459 nan 8.210 nan 0.000 0.511 286 E N 2.569 122.623 120.200 -0.244 0.000 2.392 286 E HA 0.130 4.481 4.350 0.000 0.000 0.259 286 E C -0.759 175.757 176.600 -0.140 0.000 1.108 286 E CA -0.294 56.008 56.400 -0.163 0.000 0.916 286 E CB 0.464 30.068 29.700 -0.159 0.000 0.989 286 E HN 0.529 nan 8.360 nan 0.000 0.432 287 D N 1.010 121.365 120.400 -0.075 0.000 2.419 287 D HA 0.073 4.713 4.640 0.000 0.000 0.236 287 D C 0.197 176.465 176.300 -0.053 0.000 1.165 287 D CA 0.602 54.578 54.000 -0.040 0.000 0.882 287 D CB 0.562 41.352 40.800 -0.016 0.000 1.201 287 D HN 0.231 nan 8.370 nan 0.000 0.443 288 I N 1.105 121.671 120.570 -0.007 0.000 2.465 288 I HA 0.229 4.399 4.170 0.000 0.000 0.291 288 I C -0.341 175.828 176.117 0.086 0.000 1.014 288 I CA -0.890 60.392 61.300 -0.029 0.000 1.093 288 I CB 1.996 39.925 38.000 -0.117 0.000 1.267 288 I HN -0.072 nan 8.210 nan 0.000 0.431 289 V N 6.491 126.419 119.914 0.023 0.000 2.715 289 V HA 0.491 4.611 4.120 0.000 0.000 0.310 289 V C -0.696 175.413 176.094 0.025 0.000 1.054 289 V CA -0.744 61.589 62.300 0.055 0.000 0.928 289 V CB 2.404 34.216 31.823 -0.018 0.000 1.007 289 V HN 0.431 nan 8.190 nan 0.000 0.437 290 L N 3.813 125.097 121.223 0.101 0.000 2.376 290 L HA 0.678 5.018 4.340 0.000 0.000 0.275 290 L C -1.054 175.822 176.870 0.010 0.000 0.987 290 L CA 0.066 54.946 54.840 0.067 0.000 0.828 290 L CB 1.850 44.054 42.059 0.242 0.000 1.249 290 L HN 0.602 nan 8.230 nan 0.000 0.409 291 D N 6.591 126.952 120.400 -0.065 0.000 2.278 291 D HA 0.477 5.117 4.640 0.000 0.000 0.245 291 D C -0.523 175.709 176.300 -0.113 0.000 1.052 291 D CA -0.015 53.952 54.000 -0.055 0.000 0.834 291 D CB 2.586 43.328 40.800 -0.096 0.000 1.194 291 D HN 0.436 nan 8.370 nan 0.000 0.481 292 I N 1.638 122.110 120.570 -0.163 0.000 2.389 292 I HA 0.256 4.426 4.170 0.000 0.000 0.288 292 I C -0.461 175.556 176.117 -0.168 0.000 0.999 292 I CA -0.971 60.118 61.300 -0.351 0.000 1.129 292 I CB 2.043 39.743 38.000 -0.500 0.000 1.288 292 I HN -0.065 nan 8.210 nan 0.000 0.444 293 V N 5.709 125.556 119.914 -0.113 0.000 2.409 293 V HA 0.332 4.452 4.120 0.000 0.000 0.291 293 V C -0.035 176.043 176.094 -0.028 0.000 1.020 293 V CA -0.714 61.554 62.300 -0.053 0.000 0.848 293 V CB 1.648 33.476 31.823 0.009 0.000 0.990 293 V HN 0.651 nan 8.190 nan 0.000 0.430 294 N N 1.406 120.087 118.700 -0.031 0.000 2.463 294 N HA 0.280 5.020 4.740 0.000 0.000 0.270 294 N C 0.514 176.058 175.510 0.056 0.000 1.205 294 N CA -0.415 52.645 53.050 0.017 0.000 0.974 294 N CB 0.570 39.058 38.487 0.001 0.000 1.197 294 N HN 0.661 nan 8.380 nan 0.000 0.504 295 Y N 0.423 120.696 120.300 -0.045 0.000 2.439 295 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 295 Y C 1.295 177.169 175.900 -0.043 0.000 1.130 295 Y CA 1.420 59.492 58.100 -0.048 0.000 1.254 295 Y CB -0.243 38.187 38.460 -0.049 0.000 1.000 295 Y HN 0.734 nan 8.280 nan 0.000 0.554 296 D N -1.980 118.406 120.400 -0.023 0.000 2.348 296 D HA 0.065 4.705 4.640 0.000 0.000 0.216 296 D C 1.824 178.054 176.300 -0.117 0.000 0.970 296 D CA 1.143 55.096 54.000 -0.078 0.000 0.889 296 D CB -0.260 40.525 40.800 -0.025 0.000 0.912 296 D HN 0.311 nan 8.370 nan 0.000 0.524 297 G N -0.320 108.408 108.800 -0.120 0.000 2.179 297 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 297 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 297 G C 0.316 175.147 174.900 -0.115 0.000 0.990 297 G CA 0.176 45.201 45.100 -0.124 0.000 0.646 297 G HN 0.878 nan 8.290 nan 0.000 0.517 298 S N 0.111 115.756 115.700 -0.091 0.000 2.545 298 S HA 0.745 5.215 4.470 0.000 0.000 0.275 298 S C 0.074 174.606 174.600 -0.113 0.000 1.299 298 S CA -0.538 57.608 58.200 -0.091 0.000 1.048 298 S CB 1.635 64.798 63.200 -0.061 0.000 0.938 298 S HN 0.558 nan 8.310 nan 0.000 0.496 299 I N 2.530 123.017 120.570 -0.139 0.000 2.433 299 I HA 0.382 4.552 4.170 0.000 0.000 0.292 299 I C -0.010 176.059 176.117 -0.079 0.000 1.001 299 I CA -0.491 60.725 61.300 -0.139 0.000 1.119 299 I CB 2.150 39.987 38.000 -0.271 0.000 1.289 299 I HN 0.731 nan 8.210 nan 0.000 0.438 300 S N 4.321 119.984 115.700 -0.061 0.000 2.566 300 S HA 0.512 4.982 4.470 0.000 0.000 0.324 300 S C -0.523 174.063 174.600 -0.025 0.000 1.081 300 S CA -0.334 57.838 58.200 -0.047 0.000 1.105 300 S CB 0.690 63.854 63.200 -0.061 0.000 0.981 300 S HN 0.586 nan 8.310 nan 0.000 0.464 301 T N 4.680 119.231 114.554 -0.005 0.000 2.779 301 T HA 0.525 4.876 4.350 0.000 0.000 0.280 301 T C -0.623 174.057 174.700 -0.035 0.000 0.987 301 T CA -0.435 61.670 62.100 0.009 0.000 0.966 301 T CB 1.472 70.374 68.868 0.057 0.000 0.933 301 T HN 0.582 nan 8.240 nan 0.000 0.442 302 T N 3.490 118.016 114.554 -0.046 0.000 2.824 302 T HA 0.491 4.841 4.350 0.000 0.000 0.282 302 T C -0.172 174.393 174.700 -0.225 0.000 0.993 302 T CA -0.778 61.218 62.100 -0.173 0.000 0.967 302 T CB 1.520 70.256 68.868 -0.219 0.000 0.960 302 T HN 0.434 nan 8.240 nan 0.000 0.441 303 R N 2.370 122.679 120.500 -0.318 0.000 2.346 303 R HA 0.562 4.902 4.340 0.000 0.000 0.311 303 R C -1.508 174.541 176.300 -0.419 0.000 0.983 303 R CA -0.584 55.382 56.100 -0.224 0.000 0.880 303 R CB 0.499 30.725 30.300 -0.124 0.000 1.100 303 R HN 0.486 nan 8.270 nan 0.000 0.453 304 F N 3.907 123.818 119.950 -0.065 0.000 2.403 304 F HA 0.419 4.946 4.527 0.000 0.000 0.355 304 F C 0.288 176.049 175.800 -0.065 0.000 1.119 304 F CA -0.714 57.244 58.000 -0.070 0.000 1.007 304 F CB 1.575 40.516 39.000 -0.098 0.000 1.194 304 F HN 0.278 nan 8.300 nan 0.000 0.443 305 K N 0.966 121.418 120.400 0.087 0.000 2.117 305 K HA 0.156 4.476 4.320 0.000 0.000 0.240 305 K C 0.951 177.604 176.600 0.089 0.000 1.031 305 K CA -0.575 55.743 56.287 0.052 0.000 0.909 305 K CB 0.784 33.292 32.500 0.014 0.000 1.097 305 K HN 0.484 nan 8.250 nan 0.000 0.492 306 N N 1.155 119.895 118.700 0.067 0.000 2.061 306 N HA -0.204 4.536 4.740 0.000 0.000 0.193 306 N C 0.928 176.553 175.510 0.191 0.000 1.030 306 N CA 1.737 54.860 53.050 0.122 0.000 0.856 306 N CB -0.003 38.486 38.487 0.002 0.000 1.023 306 N HN 0.409 nan 8.380 nan 0.000 0.424 307 N N -0.076 118.684 118.700 0.099 0.000 2.461 307 N HA -0.022 4.718 4.740 0.000 0.000 0.188 307 N C 0.412 175.973 175.510 0.085 0.000 1.134 307 N CA 0.274 53.379 53.050 0.092 0.000 0.878 307 N CB -0.283 38.229 38.487 0.041 0.000 0.972 307 N HN 0.477 nan 8.380 nan 0.000 0.456 308 N N 0.141 118.897 118.700 0.093 0.000 2.336 308 N HA 0.161 4.901 4.740 0.000 0.000 0.189 308 N C -0.294 175.281 175.510 0.109 0.000 1.113 308 N CA 0.016 53.123 53.050 0.096 0.000 0.858 308 N CB 0.719 39.267 38.487 0.100 0.000 0.970 308 N HN 0.098 nan 8.380 nan 0.000 0.471 309 I N 0.366 120.947 120.570 0.018 0.000 2.562 309 I HA 0.166 4.336 4.170 0.000 0.000 0.301 309 I C -0.273 175.606 176.117 -0.396 0.000 1.003 309 I CA -0.615 60.515 61.300 -0.284 0.000 1.127 309 I CB 2.105 39.706 38.000 -0.664 0.000 1.304 309 I HN -0.188 nan 8.210 nan 0.000 0.446 310 S N 5.177 120.588 115.700 -0.481 0.000 2.404 310 S HA 0.499 4.969 4.470 0.000 0.000 0.309 310 S C -0.644 173.618 174.600 -0.563 0.000 1.076 310 S CA -0.448 57.532 58.200 -0.367 0.000 1.095 310 S CB -0.188 62.856 63.200 -0.260 0.000 0.972 310 S HN 0.214 nan 8.310 nan 0.000 0.484 311 F N 2.084 121.901 119.950 -0.222 0.000 2.422 311 F HA 0.300 4.827 4.527 0.000 0.000 0.333 311 F C 1.481 177.146 175.800 -0.225 0.000 1.095 311 F CA -1.444 56.420 58.000 -0.226 0.000 1.038 311 F CB 0.819 39.767 39.000 -0.086 0.000 1.156 311 F HN 0.446 nan 8.300 nan 0.000 0.483 312 D N -0.040 120.304 120.400 -0.094 0.000 2.269 312 D HA -0.099 4.541 4.640 0.000 0.000 0.208 312 D C -0.096 176.238 176.300 0.057 0.000 0.963 312 D CA 0.836 54.773 54.000 -0.105 0.000 0.864 312 D CB -0.123 40.622 40.800 -0.091 0.000 0.936 312 D HN 0.732 nan 8.370 nan 0.000 0.505 313 Q N -1.293 118.592 119.800 0.141 0.000 2.527 313 Q HA 0.403 4.743 4.340 0.000 0.000 0.280 313 Q C -3.206 172.820 176.000 0.044 0.000 0.977 313 Q CA -1.943 53.905 55.803 0.074 0.000 0.837 313 Q CB 1.765 30.516 28.738 0.021 0.000 1.454 313 Q HN -0.183 nan 8.270 nan 0.000 0.387 314 P HA 0.008 nan 4.420 nan 0.000 0.267 314 P C -1.372 175.701 177.300 -0.379 0.000 1.200 314 P CA 0.391 63.291 63.100 -0.333 0.000 0.772 314 P CB 0.323 31.803 31.700 -0.367 0.000 0.855 315 Y N 0.016 119.920 120.300 -0.661 0.000 2.524 315 Y HA 0.478 5.028 4.550 0.000 0.000 0.344 315 Y C 1.261 176.878 175.900 -0.472 0.000 1.012 315 Y CA -0.581 57.218 58.100 -0.501 0.000 1.068 315 Y CB 2.000 40.178 38.460 -0.471 0.000 1.249 315 Y HN 0.421 nan 8.280 nan 0.000 0.468 316 A N 1.453 124.118 122.820 -0.258 0.000 2.014 316 A HA 0.695 5.015 4.320 0.000 0.000 0.210 316 A C 0.335 177.690 177.584 -0.382 0.000 1.188 316 A CA 0.849 52.714 52.037 -0.287 0.000 0.731 316 A CB 0.074 18.933 19.000 -0.234 0.000 0.858 316 A HN 0.724 nan 8.150 nan 0.000 0.464 317 A N -0.733 121.798 122.820 -0.481 0.000 2.517 317 A HA 0.632 4.953 4.320 0.000 0.000 0.297 317 A C -1.681 175.588 177.584 -0.524 0.000 1.050 317 A CA -0.328 51.301 52.037 -0.679 0.000 0.694 317 A CB 1.128 19.373 19.000 -1.257 0.000 1.277 317 A HN 0.986 nan 8.150 nan 0.000 0.400 318 L N 1.857 122.695 121.223 -0.642 0.000 2.505 318 L HA 0.832 5.172 4.340 0.000 0.000 0.266 318 L C -2.024 174.409 176.870 -0.728 0.000 0.954 318 L CA -0.246 54.284 54.840 -0.517 0.000 0.852 318 L CB 1.402 43.209 42.059 -0.421 0.000 1.282 318 L HN 0.684 nan 8.230 nan 0.000 0.403 319 Y N 3.937 123.994 120.300 -0.404 0.000 2.576 319 Y HA 0.701 5.251 4.550 0.000 0.000 0.346 319 Y C -2.345 173.456 175.900 -0.166 0.000 1.018 319 Y CA -2.178 55.736 58.100 -0.310 0.000 1.050 319 Y CB 2.041 40.273 38.460 -0.379 0.000 1.280 319 Y HN 0.479 nan 8.280 nan 0.000 0.474 320 P HA 0.045 nan 4.420 nan 0.000 0.274 320 P C 0.230 177.700 177.300 0.284 0.000 1.231 320 P CA -0.127 63.026 63.100 0.088 0.000 0.790 320 P CB 0.816 32.486 31.700 -0.051 0.000 0.951 321 S N 0.755 116.648 115.700 0.321 0.000 2.660 321 S HA -0.050 4.420 4.470 0.000 0.000 0.228 321 S C 1.261 176.025 174.600 0.274 0.000 0.966 321 S CA 0.609 59.037 58.200 0.380 0.000 0.940 321 S CB -1.192 62.207 63.200 0.333 0.000 0.773 321 S HN 0.281 nan 8.310 nan 0.000 0.535 322 V N -0.578 119.457 119.914 0.201 0.000 0.489 322 V HA -0.305 3.815 4.120 0.000 0.000 0.092 322 V C 1.657 177.791 176.094 0.067 0.000 2.367 322 V CA 1.777 64.128 62.300 0.084 0.000 3.630 322 V CB -2.351 29.463 31.823 -0.015 0.000 0.914 322 V HN 0.887 nan 8.190 nan 0.000 0.957 323 G N 2.908 111.790 108.800 0.137 0.000 2.636 323 G HA2 0.439 4.399 3.960 0.000 0.000 0.246 323 G HA3 0.439 4.399 3.960 0.000 0.000 0.246 323 G C -1.983 173.081 174.900 0.273 0.000 1.216 323 G CA 0.113 45.372 45.100 0.265 0.000 0.854 323 G HN 0.570 nan 8.290 nan 0.000 0.572 324 P HA 0.200 nan 4.420 nan 0.000 0.272 324 P C 0.432 177.856 177.300 0.207 0.000 1.230 324 P CA 0.037 63.285 63.100 0.246 0.000 0.788 324 P CB 1.139 32.965 31.700 0.210 0.000 0.949 325 G N 0.500 109.373 108.800 0.122 0.000 2.753 325 G HA2 0.744 4.704 3.960 0.000 0.000 0.285 325 G HA3 0.744 4.704 3.960 0.000 0.000 0.285 325 G C -0.336 174.491 174.900 -0.122 0.000 1.344 325 G CA -1.019 44.022 45.100 -0.099 0.000 1.050 325 G HN 0.646 nan 8.290 nan 0.000 0.532 326 I N -3.989 116.473 120.570 -0.180 0.000 3.145 326 I HA 0.643 4.813 4.170 0.000 0.000 0.313 326 I C -1.734 174.367 176.117 -0.026 0.000 1.122 326 I CA -1.390 59.874 61.300 -0.060 0.000 0.987 326 I CB 2.660 40.647 38.000 -0.023 0.000 1.236 326 I HN 0.369 nan 8.210 nan 0.000 0.453 327 Y N 3.298 123.552 120.300 -0.077 0.000 2.587 327 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 327 Y C -1.826 174.103 175.900 0.048 0.000 0.980 327 Y CA -1.264 56.790 58.100 -0.078 0.000 1.272 327 Y CB 0.600 39.007 38.460 -0.090 0.000 1.094 327 Y HN 0.531 nan 8.280 nan 0.000 0.503 328 Y N 6.127 126.210 120.300 -0.362 0.000 2.328 328 Y HA 0.417 4.967 4.550 0.000 0.000 0.333 328 Y C -0.300 175.386 175.900 -0.357 0.000 0.958 328 Y CA -1.533 56.380 58.100 -0.312 0.000 1.167 328 Y CB 0.735 39.103 38.460 -0.153 0.000 1.151 328 Y HN 0.532 nan 8.280 nan 0.000 0.470 329 K N 5.031 124.983 120.400 -0.746 0.000 3.419 329 K HA -0.217 4.103 4.320 0.000 0.000 0.272 329 K C 0.949 177.264 176.600 -0.476 0.000 0.973 329 K CA 1.037 56.934 56.287 -0.649 0.000 0.749 329 K CB -1.807 30.207 32.500 -0.809 0.000 1.403 329 K HN 1.417 nan 8.250 nan 0.000 0.456 330 G N -0.458 107.992 108.800 -0.582 0.000 2.302 330 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 330 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 330 G C 0.036 174.831 174.900 -0.174 0.000 0.995 330 G CA 1.084 45.993 45.100 -0.318 0.000 0.622 330 G HN 0.349 nan 8.290 nan 0.000 0.538 331 K N 0.441 120.694 120.400 -0.245 0.000 2.123 331 K HA 0.638 4.958 4.320 0.000 0.000 0.259 331 K C -0.100 176.481 176.600 -0.031 0.000 0.960 331 K CA -1.066 55.188 56.287 -0.055 0.000 0.872 331 K CB 1.978 34.481 32.500 0.006 0.000 1.079 331 K HN 0.087 nan 8.250 nan 0.000 0.440 332 I N 3.953 124.509 120.570 -0.024 0.000 2.312 332 I HA 0.286 4.456 4.170 0.000 0.000 0.291 332 I C 0.172 176.180 176.117 -0.181 0.000 1.031 332 I CA -0.614 60.584 61.300 -0.170 0.000 1.293 332 I CB 0.196 37.937 38.000 -0.432 0.000 1.403 332 I HN 0.418 nan 8.210 nan 0.000 0.484 333 I N 7.130 127.556 120.570 -0.240 0.000 2.406 333 I HA 0.364 4.534 4.170 0.000 0.000 0.290 333 I C -0.595 175.349 176.117 -0.289 0.000 0.999 333 I CA -0.508 60.688 61.300 -0.172 0.000 1.124 333 I CB 1.481 39.434 38.000 -0.079 0.000 1.289 333 I HN 0.249 nan 8.210 nan 0.000 0.441 334 F N 5.420 125.368 119.950 -0.003 0.000 2.523 334 F HA 0.528 5.055 4.527 0.000 0.000 0.329 334 F C -0.156 175.657 175.800 0.023 0.000 1.061 334 F CA -0.926 57.088 58.000 0.023 0.000 0.967 334 F CB 1.759 40.769 39.000 0.017 0.000 1.218 334 F HN 0.233 nan 8.300 nan 0.000 0.480 335 L N 1.560 122.955 121.223 0.286 0.000 2.325 335 L HA 0.865 5.205 4.340 0.000 0.000 0.279 335 L C -0.213 176.800 176.870 0.238 0.000 1.054 335 L CA 0.078 55.044 54.840 0.209 0.000 0.804 335 L CB 1.045 43.224 42.059 0.199 0.000 1.200 335 L HN 0.631 nan 8.230 nan 0.000 0.436 336 G N 2.912 111.835 108.800 0.206 0.000 2.733 336 G HA2 0.655 4.615 3.960 0.000 0.000 0.288 336 G HA3 0.655 4.615 3.960 0.000 0.000 0.288 336 G C -1.997 173.090 174.900 0.313 0.000 1.373 336 G CA -0.240 44.983 45.100 0.205 0.000 0.895 336 G HN 0.886 nan 8.290 nan 0.000 0.479 337 Y N -2.358 118.030 120.300 0.146 0.000 2.656 337 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 337 Y C 0.142 176.164 175.900 0.204 0.000 1.179 337 Y CA -0.426 57.783 58.100 0.182 0.000 1.050 337 Y CB 1.342 39.918 38.460 0.193 0.000 1.308 337 Y HN 1.685 nan 8.280 nan 0.000 0.456 338 G N -0.207 108.685 108.800 0.154 0.000 2.404 338 G HA2 0.466 4.426 3.960 0.000 0.000 0.253 338 G HA3 0.466 4.426 3.960 0.000 0.000 0.253 338 G C -1.251 173.715 174.900 0.110 0.000 1.253 338 G CA -0.253 44.865 45.100 0.030 0.000 0.917 338 G HN 1.491 nan 8.290 nan 0.000 0.480 339 G N -0.452 108.320 108.800 -0.046 0.000 2.566 339 G HA2 0.670 4.630 3.960 0.000 0.000 0.311 339 G HA3 0.670 4.630 3.960 0.000 0.000 0.311 339 G C -0.192 174.545 174.900 -0.272 0.000 1.322 339 G CA -0.709 44.352 45.100 -0.065 0.000 0.969 339 G HN 0.653 nan 8.290 nan 0.000 0.490 340 L N 0.913 121.907 121.223 -0.382 0.000 2.467 340 L HA 0.179 4.519 4.340 0.000 0.000 0.270 340 L C 1.719 178.374 176.870 -0.358 0.000 1.205 340 L CA -0.224 54.296 54.840 -0.533 0.000 0.828 340 L CB 1.112 42.909 42.059 -0.437 0.000 1.101 340 L HN 0.794 nan 8.230 nan 0.000 0.479 341 E N 0.239 120.173 120.200 -0.443 0.000 2.076 341 E HA -0.083 4.267 4.350 0.000 0.000 0.190 341 E C 0.059 176.460 176.600 -0.333 0.000 0.979 341 E CA 0.480 56.623 56.400 -0.428 0.000 0.807 341 E CB 0.347 29.669 29.700 -0.630 0.000 0.761 341 E HN 0.487 nan 8.360 nan 0.000 0.454 342 H N 0.990 119.975 119.070 -0.142 0.000 2.562 342 H HA 0.147 4.703 4.556 0.000 0.000 0.314 342 H C -2.025 173.235 175.328 -0.114 0.000 1.079 342 H CA -2.910 53.073 56.048 -0.110 0.000 1.349 342 H CB 0.796 30.502 29.762 -0.094 0.000 1.432 342 H HN 0.158 nan 8.280 nan 0.000 0.479 343 P HA -0.029 nan 4.420 nan 0.000 0.235 343 P C 0.762 178.036 177.300 -0.044 0.000 1.670 343 P CA -0.018 63.044 63.100 -0.063 0.000 1.017 343 P CB -0.960 30.691 31.700 -0.081 0.000 1.945 344 I N -1.517 119.037 120.570 -0.025 0.000 3.205 344 I HA 0.093 4.264 4.170 0.000 0.000 0.287 344 I C -0.126 175.988 176.117 -0.004 0.000 1.266 344 I CA 0.366 61.661 61.300 -0.008 0.000 1.378 344 I CB 0.242 38.240 38.000 -0.004 0.000 1.347 344 I HN -0.009 nan 8.210 nan 0.000 0.603 345 N N 3.630 122.339 118.700 0.015 0.000 2.549 345 N HA 0.385 5.125 4.740 0.000 0.000 0.281 345 N C -1.429 174.107 175.510 0.044 0.000 1.084 345 N CA -0.476 52.596 53.050 0.036 0.000 0.862 345 N CB 1.734 40.241 38.487 0.032 0.000 1.333 345 N HN 0.691 nan 8.380 nan 0.000 0.523 346 E N 0.496 120.732 120.200 0.060 0.000 2.404 346 E HA 0.358 4.708 4.350 0.000 0.000 0.264 346 E C -0.688 175.954 176.600 0.069 0.000 0.946 346 E CA -0.787 55.647 56.400 0.056 0.000 0.806 346 E CB 1.852 31.583 29.700 0.052 0.000 1.334 346 E HN 0.273 nan 8.360 nan 0.000 0.429 347 N N 1.247 119.984 118.700 0.061 0.000 2.949 347 N HA 0.148 4.888 4.740 0.000 0.000 0.243 347 N C -0.413 175.141 175.510 0.073 0.000 1.113 347 N CA -0.408 52.682 53.050 0.066 0.000 0.980 347 N CB 0.695 39.212 38.487 0.051 0.000 1.256 347 N HN 0.253 nan 8.380 nan 0.000 0.508 348 V N 0.953 120.926 119.914 0.098 0.000 3.083 348 V HA -0.039 4.081 4.120 0.000 0.000 0.303 348 V C 0.978 177.131 176.094 0.099 0.000 1.151 348 V CA -0.564 61.801 62.300 0.108 0.000 1.275 348 V CB 0.397 32.324 31.823 0.173 0.000 0.950 348 V HN 0.491 nan 8.190 nan 0.000 0.506 349 I N 3.792 124.383 120.570 0.035 0.000 2.880 349 I HA 0.272 4.442 4.170 0.000 0.000 0.296 349 I C 0.217 176.434 176.117 0.166 0.000 1.220 349 I CA 0.887 62.181 61.300 -0.009 0.000 1.435 349 I CB 0.080 37.897 38.000 -0.304 0.000 1.339 349 I HN 1.109 nan 8.210 nan 0.000 0.583 350 c N 7.576 126.302 118.600 0.209 0.000 3.239 350 c HA 0.542 5.112 4.570 0.000 0.000 0.329 350 c C -1.310 172.943 174.090 0.272 0.000 1.252 350 c CA -0.652 55.865 56.329 0.314 0.000 1.323 350 c CB 1.634 44.244 42.510 0.166 0.000 1.663 350 c HN 0.889 nan 8.230 nan 0.000 0.487 351 N N 1.185 120.067 118.700 0.302 0.000 2.519 351 N HA 0.381 5.121 4.740 0.000 0.000 0.291 351 N C 0.062 175.623 175.510 0.086 0.000 1.107 351 N CA 0.196 53.375 53.050 0.215 0.000 0.904 351 N CB 2.038 40.713 38.487 0.314 0.000 1.500 351 N HN 0.878 nan 8.380 nan 0.000 0.510 352 T N -2.276 112.293 114.554 0.025 0.000 3.040 352 T HA 0.082 4.432 4.350 0.000 0.000 0.266 352 T C 0.794 175.486 174.700 -0.015 0.000 1.005 352 T CA -0.063 62.014 62.100 -0.038 0.000 0.906 352 T CB -0.366 68.466 68.868 -0.061 0.000 1.082 352 T HN 0.495 nan 8.240 nan 0.000 0.531 353 T N 0.545 115.108 114.554 0.016 0.000 2.934 353 T HA 0.396 4.746 4.350 0.000 0.000 0.306 353 T C 1.646 176.351 174.700 0.009 0.000 1.042 353 T CA 0.498 62.606 62.100 0.014 0.000 1.145 353 T CB 0.159 69.041 68.868 0.025 0.000 0.982 353 T HN 1.167 nan 8.240 nan 0.000 0.544 354 G N 1.695 110.495 108.800 0.001 0.000 2.155 354 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 354 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 354 G C 0.262 175.151 174.900 -0.019 0.000 0.983 354 G CA -0.067 45.032 45.100 -0.002 0.000 0.676 354 G HN 1.117 nan 8.290 nan 0.000 0.528 355 c N 2.848 121.430 118.600 -0.030 0.000 2.787 355 c HA 0.439 5.009 4.570 0.000 0.000 0.265 355 c C -1.403 172.661 174.090 -0.043 0.000 1.190 355 c CA -1.628 54.670 56.329 -0.052 0.000 1.616 355 c CB 0.345 42.801 42.510 -0.090 0.000 1.732 355 c HN 0.484 nan 8.230 nan 0.000 0.433 356 P HA 0.075 nan 4.420 nan 0.000 0.260 356 P C 0.999 178.283 177.300 -0.028 0.000 1.172 356 P CA 1.787 64.873 63.100 -0.022 0.000 0.760 356 P CB 0.425 32.117 31.700 -0.014 0.000 0.773 357 G N 2.026 110.810 108.800 -0.026 0.000 2.189 357 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 357 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 357 G C 0.142 175.017 174.900 -0.042 0.000 0.975 357 G CA 0.080 45.163 45.100 -0.028 0.000 0.644 357 G HN 0.569 nan 8.290 nan 0.000 0.537 358 K N 1.406 121.772 120.400 -0.057 0.000 2.172 358 K HA 0.619 4.939 4.320 0.000 0.000 0.276 358 K C 0.652 177.207 176.600 -0.074 0.000 1.013 358 K CA 0.455 56.690 56.287 -0.086 0.000 0.913 358 K CB 1.537 33.960 32.500 -0.128 0.000 1.055 358 K HN 0.563 nan 8.250 nan 0.000 0.461 359 T N -1.981 112.528 114.554 -0.074 0.000 2.907 359 T HA 0.130 4.480 4.350 0.000 0.000 0.290 359 T C 1.103 175.771 174.700 -0.055 0.000 1.066 359 T CA -0.713 61.357 62.100 -0.051 0.000 1.012 359 T CB 1.572 70.422 68.868 -0.029 0.000 1.184 359 T HN 0.340 nan 8.240 nan 0.000 0.522 360 Q N 0.615 120.400 119.800 -0.025 0.000 2.152 360 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 360 Q C 2.281 178.280 176.000 -0.002 0.000 0.985 360 Q CA 2.124 57.924 55.803 -0.006 0.000 0.863 360 Q CB -0.397 28.350 28.738 0.015 0.000 0.904 360 Q HN 0.743 nan 8.270 nan 0.000 0.422 361 R N -0.250 120.248 120.500 -0.003 0.000 2.096 361 R HA -0.160 4.180 4.340 0.000 0.000 0.235 361 R C 1.227 177.521 176.300 -0.011 0.000 1.127 361 R CA 1.779 57.883 56.100 0.007 0.000 0.968 361 R CB -0.199 30.105 30.300 0.007 0.000 0.861 361 R HN 0.363 nan 8.270 nan 0.000 0.440 362 D N 0.055 120.426 120.400 -0.050 0.000 2.117 362 D HA -0.156 4.484 4.640 0.000 0.000 0.198 362 D C 1.947 178.178 176.300 -0.115 0.000 0.982 362 D CA 1.276 55.221 54.000 -0.092 0.000 0.828 362 D CB -0.466 40.252 40.800 -0.138 0.000 0.967 362 D HN 0.318 nan 8.370 nan 0.000 0.464 363 c N 1.259 119.789 118.600 -0.116 0.000 2.432 363 c HA -0.087 4.483 4.570 0.000 0.000 0.277 363 c C 2.434 176.578 174.090 0.090 0.000 1.249 363 c CA 0.357 56.657 56.329 -0.049 0.000 1.725 363 c CB -1.012 41.507 42.510 0.016 0.000 2.028 363 c HN 0.358 nan 8.230 nan 0.000 0.477 364 N N 0.672 119.419 118.700 0.077 0.000 2.205 364 N HA -0.151 4.589 4.740 0.000 0.000 0.186 364 N C 1.704 177.268 175.510 0.089 0.000 1.015 364 N CA 1.267 54.388 53.050 0.119 0.000 0.862 364 N CB -0.534 38.018 38.487 0.108 0.000 0.986 364 N HN 0.681 nan 8.380 nan 0.000 0.429 365 Q N 0.015 119.824 119.800 0.015 0.000 2.230 365 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 365 Q C 1.872 177.764 176.000 -0.180 0.000 0.963 365 Q CA 1.030 56.777 55.803 -0.093 0.000 0.866 365 Q CB 0.022 28.737 28.738 -0.038 0.000 0.931 365 Q HN 0.378 nan 8.270 nan 0.000 0.452 366 A N 0.991 123.810 122.820 -0.003 0.000 2.067 366 A HA -0.101 4.219 4.320 0.000 0.000 0.217 366 A C 2.109 179.900 177.584 0.345 0.000 1.156 366 A CA 1.145 53.269 52.037 0.146 0.000 0.683 366 A CB -0.380 18.744 19.000 0.207 0.000 0.808 366 A HN 0.383 nan 8.150 nan 0.000 0.455 367 S N -0.073 115.808 115.700 0.302 0.000 2.584 367 S HA -0.027 4.443 4.470 0.000 0.000 0.240 367 S C 0.424 175.251 174.600 0.378 0.000 0.975 367 S CA 0.752 59.203 58.200 0.419 0.000 0.949 367 S CB -0.808 62.588 63.200 0.328 0.000 0.761 367 S HN 0.913 nan 8.310 nan 0.000 0.536 368 H N -2.516 116.788 119.070 0.389 0.000 3.094 368 H HA 0.734 5.290 4.556 0.000 0.000 0.346 368 H C -1.052 174.505 175.328 0.381 0.000 1.238 368 H CA -0.486 55.722 56.048 0.266 0.000 1.209 368 H CB 0.797 30.634 29.762 0.125 0.000 1.911 368 H HN 0.086 nan 8.280 nan 0.000 0.540 369 S N 1.488 117.493 115.700 0.508 0.000 2.549 369 S HA 0.432 4.902 4.470 0.000 0.000 0.280 369 S C -2.217 172.590 174.600 0.345 0.000 1.109 369 S CA -1.714 56.722 58.200 0.395 0.000 0.905 369 S CB 1.517 64.959 63.200 0.403 0.000 1.081 369 S HN 0.513 nan 8.310 nan 0.000 0.477 370 P HA -0.078 nan 4.420 nan 0.000 0.217 370 P C 1.389 178.788 177.300 0.165 0.000 1.148 370 P CA 0.810 64.026 63.100 0.194 0.000 0.828 370 P CB -0.113 31.678 31.700 0.152 0.000 0.783 371 W N -0.037 121.243 121.300 -0.033 0.000 2.321 371 W HA -0.132 4.528 4.660 0.000 0.000 0.306 371 W C 0.401 176.818 176.519 -0.170 0.000 1.217 371 W CA 1.353 58.578 57.345 -0.200 0.000 1.257 371 W CB -0.620 28.583 29.460 -0.429 0.000 1.145 371 W HN -0.055 nan 8.180 nan 0.000 0.509 372 F N 1.462 121.507 119.950 0.157 0.000 2.983 372 F HA 0.141 4.668 4.527 0.000 0.000 0.307 372 F C 1.175 177.035 175.800 0.101 0.000 1.218 372 F CA -0.195 57.802 58.000 -0.006 0.000 1.323 372 F CB -0.290 38.596 39.000 -0.191 0.000 0.989 372 F HN -0.296 nan 8.300 nan 0.000 0.509 373 S N 0.978 116.816 115.700 0.230 0.000 3.549 373 S HA -0.274 4.196 4.470 0.000 0.000 0.366 373 S C 0.215 174.919 174.600 0.174 0.000 1.012 373 S CA 0.812 59.113 58.200 0.169 0.000 1.141 373 S CB -1.349 61.939 63.200 0.146 0.000 0.910 373 S HN 0.738 nan 8.310 nan 0.000 0.471 374 D N -0.394 120.143 120.400 0.229 0.000 2.782 374 D HA -0.183 4.457 4.640 0.000 0.000 0.231 374 D C 0.359 176.719 176.300 0.099 0.000 1.163 374 D CA 0.993 55.133 54.000 0.233 0.000 0.680 374 D CB -0.271 40.639 40.800 0.183 0.000 1.062 374 D HN 0.482 nan 8.370 nan 0.000 0.425 375 R N 0.482 121.076 120.500 0.156 0.000 2.543 375 R HA 0.264 4.604 4.340 0.000 0.000 0.277 375 R C 0.635 176.954 176.300 0.032 0.000 1.074 375 R CA -0.408 55.734 56.100 0.071 0.000 1.076 375 R CB 0.340 30.740 30.300 0.166 0.000 0.993 375 R HN -0.028 nan 8.270 nan 0.000 0.459 376 R N 2.082 122.551 120.500 -0.051 0.000 2.351 376 R HA 0.138 4.478 4.340 0.000 0.000 0.318 376 R C 0.120 176.353 176.300 -0.111 0.000 1.055 376 R CA 0.107 56.182 56.100 -0.041 0.000 0.968 376 R CB 0.259 30.528 30.300 -0.052 0.000 0.974 376 R HN 0.346 nan 8.270 nan 0.000 0.439 377 M N 4.334 123.792 119.600 -0.237 0.000 2.194 377 M HA 0.195 4.675 4.480 0.000 0.000 0.347 377 M C -0.050 176.151 176.300 -0.164 0.000 1.439 377 M CA -0.249 54.825 55.300 -0.377 0.000 1.131 377 M CB 0.220 32.069 32.600 -1.252 0.000 1.733 377 M HN 0.392 nan 8.290 nan 0.000 0.467 378 V N 2.189 122.091 119.914 -0.019 0.000 3.158 378 V HA 0.728 4.848 4.120 0.000 0.000 0.311 378 V C -0.727 175.486 176.094 0.200 0.000 1.181 378 V CA -1.103 61.245 62.300 0.079 0.000 1.054 378 V CB 2.459 34.314 31.823 0.052 0.000 1.085 378 V HN 0.787 nan 8.190 nan 0.000 0.446 379 N N -0.261 118.564 118.700 0.208 0.000 2.335 379 N HA 0.828 5.568 4.740 0.000 0.000 0.304 379 N C -1.005 174.638 175.510 0.223 0.000 1.135 379 N CA -0.430 52.767 53.050 0.244 0.000 0.817 379 N CB 2.182 40.797 38.487 0.212 0.000 1.294 379 N HN 0.959 nan 8.380 nan 0.000 0.497 380 S N 0.571 116.395 115.700 0.207 0.000 2.595 380 S HA 0.528 4.998 4.470 0.000 0.000 0.281 380 S C -1.099 173.567 174.600 0.111 0.000 1.117 380 S CA -0.714 57.588 58.200 0.170 0.000 0.873 380 S CB 1.284 64.567 63.200 0.139 0.000 1.108 380 S HN 0.302 nan 8.310 nan 0.000 0.477 381 I N 2.238 122.861 120.570 0.088 0.000 2.321 381 I HA 0.392 4.562 4.170 0.000 0.000 0.291 381 I C -0.624 175.503 176.117 0.017 0.000 0.998 381 I CA -0.490 60.822 61.300 0.020 0.000 1.227 381 I CB 0.757 38.707 38.000 -0.085 0.000 1.368 381 I HN 0.593 nan 8.210 nan 0.000 0.466 382 I N 7.230 127.811 120.570 0.019 0.000 2.359 382 I HA 0.259 4.429 4.170 0.000 0.000 0.284 382 I C -0.226 175.902 176.117 0.018 0.000 1.018 382 I CA -0.681 60.608 61.300 -0.019 0.000 1.173 382 I CB 1.583 39.578 38.000 -0.008 0.000 1.326 382 I HN 0.122 nan 8.210 nan 0.000 0.462 383 V N 7.527 127.430 119.914 -0.018 0.000 2.432 383 V HA 0.287 4.407 4.120 0.000 0.000 0.275 383 V C 0.238 176.340 176.094 0.014 0.000 1.043 383 V CA -0.558 61.750 62.300 0.014 0.000 0.925 383 V CB 1.785 33.651 31.823 0.072 0.000 0.985 383 V HN 0.354 nan 8.190 nan 0.000 0.466 384 V N 4.327 124.273 119.914 0.054 0.000 2.435 384 V HA 0.600 4.720 4.120 0.000 0.000 0.290 384 V C -0.418 175.736 176.094 0.099 0.000 1.030 384 V CA -0.223 62.128 62.300 0.085 0.000 0.881 384 V CB 1.773 33.710 31.823 0.190 0.000 0.983 384 V HN 0.959 nan 8.190 nan 0.000 0.445 385 D N 2.939 123.408 120.400 0.115 0.000 2.602 385 D HA 0.571 5.211 4.640 0.000 0.000 0.236 385 D C -1.183 175.200 176.300 0.138 0.000 1.209 385 D CA -0.602 53.469 54.000 0.120 0.000 0.831 385 D CB 2.697 43.556 40.800 0.098 0.000 1.478 385 D HN 0.667 nan 8.370 nan 0.000 0.438 386 K N 0.190 120.665 120.400 0.126 0.000 2.501 386 K HA 0.768 5.088 4.320 0.000 0.000 0.252 386 K C -0.183 176.469 176.600 0.085 0.000 0.934 386 K CA -0.980 55.376 56.287 0.116 0.000 0.797 386 K CB 1.986 34.564 32.500 0.130 0.000 1.270 386 K HN 0.299 nan 8.250 nan 0.000 0.431 387 G N 1.518 110.360 108.800 0.070 0.000 2.537 387 G HA2 0.246 4.206 3.960 0.000 0.000 0.297 387 G HA3 0.246 4.206 3.960 0.000 0.000 0.297 387 G C 0.636 175.564 174.900 0.045 0.000 1.310 387 G CA -1.158 43.974 45.100 0.053 0.000 1.027 387 G HN 0.607 nan 8.290 nan 0.000 0.505 388 L N 0.526 121.770 121.223 0.035 0.000 2.089 388 L HA -0.172 4.168 4.340 0.000 0.000 0.213 388 L C 2.618 179.503 176.870 0.026 0.000 1.079 388 L CA 1.575 56.432 54.840 0.029 0.000 0.758 388 L CB -0.293 41.779 42.059 0.022 0.000 0.891 388 L HN 0.706 nan 8.230 nan 0.000 0.433 389 N N -0.881 117.834 118.700 0.025 0.000 2.571 389 N HA -0.135 4.605 4.740 0.000 0.000 0.189 389 N C 0.813 176.336 175.510 0.022 0.000 1.154 389 N CA 0.959 54.021 53.050 0.019 0.000 0.907 389 N CB 0.219 38.715 38.487 0.015 0.000 0.977 389 N HN 0.171 nan 8.380 nan 0.000 0.449 390 S N -1.012 114.709 115.700 0.034 0.000 2.868 390 S HA -0.159 4.311 4.470 0.000 0.000 0.270 390 S C 0.286 174.914 174.600 0.047 0.000 1.300 390 S CA 0.764 58.989 58.200 0.043 0.000 1.362 390 S CB -1.167 62.051 63.200 0.030 0.000 1.685 390 S HN 0.473 nan 8.310 nan 0.000 0.682 391 I N 3.569 124.161 120.570 0.037 0.000 2.517 391 I HA 0.157 4.327 4.170 0.000 0.000 0.285 391 I C -1.362 174.805 176.117 0.084 0.000 1.106 391 I CA -1.853 59.467 61.300 0.033 0.000 1.402 391 I CB -0.494 37.508 38.000 0.004 0.000 1.399 391 I HN 0.063 nan 8.210 nan 0.000 0.535 392 P HA 0.206 nan 4.420 nan 0.000 0.271 392 P C -1.027 176.487 177.300 0.357 0.000 1.218 392 P CA -0.386 62.858 63.100 0.240 0.000 0.780 392 P CB 0.854 32.734 31.700 0.300 0.000 0.901 393 K N 2.017 122.588 120.400 0.285 0.000 2.464 393 K HA 0.659 4.979 4.320 0.000 0.000 0.253 393 K C -0.930 175.661 176.600 -0.015 0.000 0.933 393 K CA -1.039 55.401 56.287 0.256 0.000 0.801 393 K CB 1.733 34.321 32.500 0.147 0.000 1.271 393 K HN 0.297 nan 8.250 nan 0.000 0.430 394 L N 1.992 123.054 121.223 -0.269 0.000 2.329 394 L HA 0.535 4.875 4.340 0.000 0.000 0.279 394 L C -0.527 176.121 176.870 -0.370 0.000 1.014 394 L CA -0.849 53.724 54.840 -0.445 0.000 0.814 394 L CB 1.745 43.285 42.059 -0.865 0.000 1.257 394 L HN 0.690 nan 8.230 nan 0.000 0.424 395 K N 2.391 122.606 120.400 -0.308 0.000 2.471 395 K HA 0.603 4.924 4.320 0.000 0.000 0.252 395 K C -1.588 174.748 176.600 -0.440 0.000 0.938 395 K CA -0.567 55.494 56.287 -0.376 0.000 0.796 395 K CB 2.331 34.716 32.500 -0.193 0.000 1.161 395 K HN 0.346 nan 8.250 nan 0.000 0.425 396 V N 4.513 124.050 119.914 -0.628 0.000 2.370 396 V HA 0.407 4.527 4.120 0.000 0.000 0.283 396 V C -1.095 174.725 176.094 -0.456 0.000 1.023 396 V CA -0.611 61.401 62.300 -0.479 0.000 0.857 396 V CB 0.740 32.246 31.823 -0.528 0.000 0.985 396 V HN 0.694 nan 8.190 nan 0.000 0.443 397 W N 2.383 123.643 121.300 -0.068 0.000 2.475 397 W HA 0.570 5.230 4.660 0.000 0.000 0.317 397 W C 0.374 176.938 176.519 0.074 0.000 1.046 397 W CA -0.501 56.852 57.345 0.013 0.000 1.215 397 W CB 1.689 31.113 29.460 -0.060 0.000 1.335 397 W HN 0.397 nan 8.180 nan 0.000 0.471 398 T N 4.540 119.315 114.554 0.368 0.000 2.856 398 T HA 0.431 4.781 4.350 0.000 0.000 0.292 398 T C 0.093 174.922 174.700 0.214 0.000 0.980 398 T CA -0.431 61.844 62.100 0.291 0.000 1.091 398 T CB 0.611 69.615 68.868 0.228 0.000 0.936 398 T HN 0.127 nan 8.240 nan 0.000 0.503 399 I N 2.268 122.937 120.570 0.166 0.000 2.365 399 I HA 0.211 4.381 4.170 0.000 0.000 0.291 399 I C 0.993 177.165 176.117 0.092 0.000 1.004 399 I CA -0.539 60.827 61.300 0.110 0.000 1.311 399 I CB 1.409 39.463 38.000 0.091 0.000 1.401 399 I HN 0.552 nan 8.210 nan 0.000 0.491 400 S N 5.424 121.165 115.700 0.068 0.000 2.549 400 S HA 0.127 4.597 4.470 0.000 0.000 0.283 400 S C 1.111 175.741 174.600 0.051 0.000 1.320 400 S CA -0.352 57.881 58.200 0.055 0.000 1.058 400 S CB 0.547 63.772 63.200 0.042 0.000 0.882 400 S HN 0.601 nan 8.310 nan 0.000 0.498 401 M N 4.062 123.693 119.600 0.052 0.000 2.632 401 M HA 0.015 4.495 4.480 0.000 0.000 0.256 401 M C 1.945 178.267 176.300 0.037 0.000 1.080 401 M CA 0.897 56.231 55.300 0.058 0.000 1.084 401 M CB -0.108 32.538 32.600 0.077 0.000 1.439 401 M HN 0.617 nan 8.290 nan 0.000 0.509 402 R N -0.522 119.996 120.500 0.030 0.000 2.210 402 R HA 0.004 4.344 4.340 0.000 0.000 0.203 402 R C 1.834 178.132 176.300 -0.004 0.000 1.010 402 R CA 0.635 56.746 56.100 0.018 0.000 1.008 402 R CB 0.159 30.474 30.300 0.023 0.000 0.923 402 R HN 0.415 nan 8.270 nan 0.000 0.469 403 Q N -0.165 119.635 119.800 0.001 0.000 2.394 403 Q HA 0.094 4.434 4.340 0.000 0.000 0.218 403 Q C 0.112 176.149 176.000 0.062 0.000 0.907 403 Q CA 0.552 56.354 55.803 -0.002 0.000 0.919 403 Q CB 0.245 28.968 28.738 -0.026 0.000 1.051 403 Q HN 0.084 nan 8.270 nan 0.000 0.538 404 N N -0.675 118.059 118.700 0.057 0.000 2.272 404 N HA 0.230 4.970 4.740 0.000 0.000 0.305 404 N C -1.286 174.205 175.510 -0.031 0.000 1.103 404 N CA -0.397 52.745 53.050 0.153 0.000 0.791 404 N CB 0.961 39.587 38.487 0.232 0.000 1.356 404 N HN -0.200 nan 8.380 nan 0.000 0.486 405 Y N 0.214 120.562 120.300 0.081 0.000 2.220 405 Y HA 0.134 4.684 4.550 0.000 0.000 0.347 405 Y C 0.714 176.690 175.900 0.126 0.000 1.311 405 Y CA -0.216 57.864 58.100 -0.033 0.000 1.593 405 Y CB 0.243 38.498 38.460 -0.341 0.000 1.419 405 Y HN 0.417 nan 8.280 nan 0.000 0.614 406 W N 2.438 123.811 121.300 0.121 0.000 2.551 406 W HA -0.041 4.620 4.660 0.000 0.000 0.336 406 W C 0.161 176.748 176.519 0.113 0.000 1.158 406 W CA 0.226 57.643 57.345 0.119 0.000 1.258 406 W CB -0.002 29.507 29.460 0.081 0.000 1.157 406 W HN 0.635 nan 8.180 nan 0.000 0.562 407 G N 5.542 114.386 108.800 0.073 0.000 2.340 407 G HA2 0.377 4.337 3.960 0.000 0.000 0.245 407 G HA3 0.377 4.337 3.960 0.000 0.000 0.245 407 G C -0.563 174.478 174.900 0.235 0.000 1.294 407 G CA 0.452 45.649 45.100 0.161 0.000 0.896 407 G HN 0.778 nan 8.290 nan 0.000 0.522 408 S N 1.040 116.789 115.700 0.082 0.000 2.703 408 S HA 0.428 4.898 4.470 0.000 0.000 0.273 408 S C -0.587 173.665 174.600 -0.580 0.000 1.178 408 S CA -1.155 56.800 58.200 -0.408 0.000 0.838 408 S CB 1.134 64.286 63.200 -0.080 0.000 1.178 408 S HN 0.660 nan 8.310 nan 0.000 0.494 409 E N -0.094 119.682 120.200 -0.707 0.000 2.458 409 E HA 0.444 4.795 4.350 0.000 0.000 0.264 409 E C 0.495 177.146 176.600 0.085 0.000 1.097 409 E CA 0.531 56.831 56.400 -0.167 0.000 0.973 409 E CB 0.075 29.797 29.700 0.037 0.000 0.963 409 E HN 0.940 nan 8.360 nan 0.000 0.451 410 G N 0.448 109.452 108.800 0.340 0.000 2.341 410 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 410 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 410 G C -1.567 173.627 174.900 0.490 0.000 1.274 410 G CA -0.658 44.654 45.100 0.353 0.000 0.853 410 G HN 0.622 nan 8.290 nan 0.000 0.493 411 R N -1.418 119.327 120.500 0.408 0.000 2.716 411 R HA 0.764 5.104 4.340 0.000 0.000 0.271 411 R C -1.903 174.538 176.300 0.234 0.000 1.028 411 R CA -0.970 55.332 56.100 0.335 0.000 0.883 411 R CB 0.883 31.409 30.300 0.376 0.000 1.250 411 R HN 0.551 nan 8.270 nan 0.000 0.465 412 L N 1.478 122.802 121.223 0.169 0.000 2.323 412 L HA 0.680 5.020 4.340 0.000 0.000 0.265 412 L C -0.840 176.084 176.870 0.091 0.000 1.012 412 L CA -1.201 53.699 54.840 0.100 0.000 0.820 412 L CB 2.133 44.214 42.059 0.038 0.000 1.334 412 L HN 0.450 nan 8.230 nan 0.000 0.427 413 L N 2.837 124.107 121.223 0.078 0.000 2.470 413 L HA 0.433 4.774 4.340 0.000 0.000 0.268 413 L C -1.389 175.539 176.870 0.098 0.000 0.964 413 L CA -0.509 54.377 54.840 0.077 0.000 0.839 413 L CB 2.556 44.612 42.059 -0.005 0.000 1.276 413 L HN 0.318 nan 8.230 nan 0.000 0.403 414 L N 5.273 126.545 121.223 0.082 0.000 2.276 414 L HA 0.583 4.923 4.340 0.000 0.000 0.286 414 L C -1.200 175.745 176.870 0.125 0.000 1.024 414 L CA -0.009 54.877 54.840 0.076 0.000 0.826 414 L CB 0.906 43.001 42.059 0.060 0.000 1.211 414 L HN 0.433 nan 8.230 nan 0.000 0.422 415 L N 6.645 127.971 121.223 0.172 0.000 2.377 415 L HA 0.732 5.072 4.340 0.000 0.000 0.270 415 L C 0.834 177.812 176.870 0.180 0.000 0.991 415 L CA -0.196 54.755 54.840 0.184 0.000 0.851 415 L CB 1.075 43.242 42.059 0.179 0.000 1.218 415 L HN 0.867 nan 8.230 nan 0.000 0.420 416 G N 3.496 112.380 108.800 0.140 0.000 2.514 416 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 416 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 416 G C 0.291 175.246 174.900 0.092 0.000 1.150 416 G CA 0.452 45.622 45.100 0.117 0.000 0.959 416 G HN 0.639 nan 8.290 nan 0.000 0.556 417 N N 1.397 120.137 118.700 0.066 0.000 2.234 417 N HA 0.300 5.040 4.740 0.000 0.000 0.227 417 N C -0.246 175.255 175.510 -0.015 0.000 1.151 417 N CA 0.275 53.355 53.050 0.050 0.000 0.865 417 N CB 0.566 39.081 38.487 0.047 0.000 1.066 417 N HN 0.518 nan 8.380 nan 0.000 0.515 418 K N 0.412 120.781 120.400 -0.053 0.000 2.221 418 K HA 0.470 4.790 4.320 0.000 0.000 0.258 418 K C -0.569 175.870 176.600 -0.269 0.000 0.944 418 K CA -0.492 55.663 56.287 -0.220 0.000 0.823 418 K CB 2.255 34.547 32.500 -0.347 0.000 1.113 418 K HN -0.049 nan 8.250 nan 0.000 0.431 419 I N 3.857 124.212 120.570 -0.358 0.000 2.307 419 I HA 0.204 4.374 4.170 0.000 0.000 0.289 419 I C -0.795 175.126 176.117 -0.327 0.000 1.021 419 I CA -0.803 60.325 61.300 -0.287 0.000 1.224 419 I CB 0.307 38.102 38.000 -0.342 0.000 1.376 419 I HN 0.428 nan 8.210 nan 0.000 0.470 420 Y N 6.596 126.825 120.300 -0.118 0.000 2.308 420 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 420 Y C 0.185 176.048 175.900 -0.061 0.000 1.111 420 Y CA -0.479 57.564 58.100 -0.094 0.000 1.179 420 Y CB 1.232 39.632 38.460 -0.101 0.000 1.201 420 Y HN 0.443 nan 8.280 nan 0.000 0.483 421 I N 4.264 124.884 120.570 0.082 0.000 2.474 421 I HA 0.430 4.600 4.170 0.000 0.000 0.294 421 I C -1.755 174.505 176.117 0.238 0.000 1.005 421 I CA -1.020 60.333 61.300 0.088 0.000 1.113 421 I CB 1.270 39.232 38.000 -0.062 0.000 1.289 421 I HN 0.668 nan 8.210 nan 0.000 0.436 422 Y N 6.627 127.011 120.300 0.140 0.000 2.425 422 Y HA 0.697 5.247 4.550 0.000 0.000 0.344 422 Y C -0.925 175.041 175.900 0.110 0.000 0.969 422 Y CA -0.402 57.773 58.100 0.126 0.000 1.052 422 Y CB 1.789 40.237 38.460 -0.020 0.000 1.215 422 Y HN 0.651 nan 8.280 nan 0.000 0.451 423 T N 3.582 117.552 114.554 -0.972 0.000 2.909 423 T HA 0.435 4.785 4.350 0.000 0.000 0.299 423 T C -0.929 173.041 174.700 -1.216 0.000 1.073 423 T CA -1.178 60.422 62.100 -0.833 0.000 0.999 423 T CB 1.640 70.391 68.868 -0.195 0.000 1.098 423 T HN 0.942 nan 8.240 nan 0.000 0.477 424 R N 1.570 121.611 120.500 -0.763 0.000 2.442 424 R HA 0.319 4.659 4.340 0.000 0.000 0.291 424 R C -0.493 175.588 176.300 -0.365 0.000 1.069 424 R CA -0.221 55.598 56.100 -0.468 0.000 1.022 424 R CB 0.184 30.349 30.300 -0.225 0.000 0.976 424 R HN 0.657 nan 8.270 nan 0.000 0.443 425 S N 3.534 119.018 115.700 -0.359 0.000 3.530 425 S HA -0.023 4.447 4.470 0.000 0.000 0.279 425 S C 0.969 175.373 174.600 -0.327 0.000 1.280 425 S CA -0.033 57.940 58.200 -0.377 0.000 0.946 425 S CB 0.747 63.684 63.200 -0.438 0.000 1.501 425 S HN 0.783 nan 8.310 nan 0.000 0.498 426 T N -0.250 114.121 114.554 -0.305 0.000 3.169 426 T HA 0.213 4.563 4.350 0.000 0.000 0.250 426 T C 0.720 175.102 174.700 -0.530 0.000 1.111 426 T CA 0.100 62.001 62.100 -0.331 0.000 1.010 426 T CB 0.103 68.853 68.868 -0.197 0.000 0.984 426 T HN 0.361 nan 8.240 nan 0.000 0.537 427 S N -1.128 114.247 115.700 -0.541 0.000 2.900 427 S HA 0.478 4.948 4.470 0.000 0.000 0.320 427 S C 0.788 175.187 174.600 -0.335 0.000 1.130 427 S CA -0.329 57.551 58.200 -0.533 0.000 0.863 427 S CB 0.283 63.105 63.200 -0.630 0.000 1.295 427 S HN 0.505 nan 8.310 nan 0.000 0.596 428 W N 1.764 122.980 121.300 -0.140 0.000 2.308 428 W HA -0.144 4.516 4.660 0.000 0.000 0.301 428 W C 0.868 177.376 176.519 -0.019 0.000 1.220 428 W CA 1.292 58.648 57.345 0.020 0.000 1.240 428 W CB -1.330 28.184 29.460 0.091 0.000 1.142 428 W HN 0.707 nan 8.180 nan 0.000 0.521 429 H N 2.616 120.969 119.070 -1.195 0.000 3.356 429 H HA 0.139 4.695 4.556 0.000 0.000 0.260 429 H C 0.912 175.804 175.328 -0.725 0.000 1.570 429 H CA 0.613 55.966 56.048 -1.158 0.000 1.547 429 H CB 0.604 29.291 29.762 -1.791 0.000 1.774 429 H HN -0.037 nan 8.280 nan 0.000 0.542 430 S N 3.261 118.575 115.700 -0.644 0.000 2.419 430 S HA -0.063 4.407 4.470 0.000 0.000 0.233 430 S C 0.843 175.033 174.600 -0.683 0.000 1.016 430 S CA 0.681 58.548 58.200 -0.554 0.000 0.974 430 S CB 0.256 63.242 63.200 -0.356 0.000 0.786 430 S HN 0.596 nan 8.310 nan 0.000 0.492 431 K N 1.031 120.927 120.400 -0.840 0.000 2.168 431 K HA 0.199 4.519 4.320 0.000 0.000 0.258 431 K C -0.260 176.003 176.600 -0.562 0.000 1.010 431 K CA -0.623 55.252 56.287 -0.687 0.000 0.929 431 K CB 0.267 32.413 32.500 -0.591 0.000 0.998 431 K HN 0.037 nan 8.250 nan 0.000 0.479 432 L N 2.364 123.327 121.223 -0.434 0.000 2.667 432 L HA -0.150 4.190 4.340 0.000 0.000 0.278 432 L C -0.579 176.149 176.870 -0.236 0.000 1.217 432 L CA 1.293 55.943 54.840 -0.316 0.000 0.935 432 L CB -0.178 41.653 42.059 -0.380 0.000 1.193 432 L HN 0.432 nan 8.230 nan 0.000 0.493 433 Q N 5.647 125.283 119.800 -0.273 0.000 2.466 433 Q HA 0.571 4.911 4.340 0.000 0.000 0.242 433 Q C -1.287 174.749 176.000 0.059 0.000 1.046 433 Q CA -0.335 55.224 55.803 -0.407 0.000 0.841 433 Q CB 1.446 29.687 28.738 -0.829 0.000 1.193 433 Q HN 0.600 nan 8.270 nan 0.000 0.508 434 L N 1.373 122.850 121.223 0.423 0.000 2.464 434 L HA 0.896 5.236 4.340 0.000 0.000 0.266 434 L C -0.839 176.403 176.870 0.620 0.000 0.965 434 L CA -0.048 55.113 54.840 0.535 0.000 0.833 434 L CB 1.937 44.173 42.059 0.295 0.000 1.296 434 L HN 0.495 nan 8.230 nan 0.000 0.405 435 G N 4.127 113.150 108.800 0.372 0.000 2.731 435 G HA2 0.529 4.489 3.960 0.000 0.000 0.309 435 G HA3 0.529 4.489 3.960 0.000 0.000 0.309 435 G C -1.789 173.054 174.900 -0.095 0.000 1.273 435 G CA -0.677 44.489 45.100 0.110 0.000 0.798 435 G HN 0.377 nan 8.290 nan 0.000 0.509 436 I N 1.261 121.687 120.570 -0.239 0.000 2.362 436 I HA 0.467 4.637 4.170 0.000 0.000 0.289 436 I C -0.354 175.557 176.117 -0.343 0.000 0.994 436 I CA -0.779 60.320 61.300 -0.335 0.000 1.158 436 I CB 1.069 38.878 38.000 -0.320 0.000 1.315 436 I HN 0.421 nan 8.210 nan 0.000 0.451 437 I N 5.679 126.053 120.570 -0.326 0.000 2.377 437 I HA 0.311 4.481 4.170 0.000 0.000 0.293 437 I C -0.534 175.436 176.117 -0.245 0.000 0.987 437 I CA -0.308 60.816 61.300 -0.292 0.000 1.185 437 I CB 1.454 39.297 38.000 -0.262 0.000 1.341 437 I HN 0.487 nan 8.210 nan 0.000 0.455 438 D N 8.302 128.584 120.400 -0.196 0.000 2.329 438 D HA 0.259 4.899 4.640 0.000 0.000 0.232 438 D C 0.369 176.608 176.300 -0.101 0.000 1.088 438 D CA -0.358 53.554 54.000 -0.148 0.000 0.835 438 D CB 1.240 41.969 40.800 -0.118 0.000 1.078 438 D HN 0.606 nan 8.370 nan 0.000 0.495 439 I N 0.905 121.432 120.570 -0.072 0.000 3.856 439 I HA 0.162 4.332 4.170 0.000 0.000 0.333 439 I C 1.187 177.356 176.117 0.088 0.000 1.525 439 I CA -0.506 60.819 61.300 0.043 0.000 1.173 439 I CB 0.358 38.408 38.000 0.084 0.000 1.175 439 I HN 0.025 nan 8.210 nan 0.000 0.424 440 T N 1.160 115.713 114.554 -0.002 0.000 2.778 440 T HA -0.190 4.160 4.350 0.000 0.000 0.269 440 T C 0.522 175.120 174.700 -0.171 0.000 1.050 440 T CA 1.932 63.998 62.100 -0.057 0.000 1.137 440 T CB -0.319 68.514 68.868 -0.059 0.000 0.860 440 T HN 0.592 nan 8.240 nan 0.000 0.468 441 D N -0.675 119.634 120.400 -0.151 0.000 2.389 441 D HA 0.199 4.840 4.640 0.000 0.000 0.256 441 D C 0.457 176.640 176.300 -0.195 0.000 1.239 441 D CA -0.620 53.240 54.000 -0.233 0.000 0.925 441 D CB 0.102 40.810 40.800 -0.153 0.000 1.145 441 D HN 0.313 nan 8.370 nan 0.000 0.542 442 Y N 1.486 121.475 120.300 -0.517 0.000 2.348 442 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 442 Y C 2.393 177.969 175.900 -0.541 0.000 1.173 442 Y CA 0.813 58.431 58.100 -0.805 0.000 1.263 442 Y CB 0.042 37.319 38.460 -1.972 0.000 0.974 442 Y HN 0.410 nan 8.280 nan 0.000 0.547 443 S N -1.200 114.353 115.700 -0.246 0.000 2.470 443 S HA -0.102 4.368 4.470 0.000 0.000 0.225 443 S C 0.560 175.186 174.600 0.043 0.000 1.006 443 S CA 0.850 59.062 58.200 0.020 0.000 0.934 443 S CB 0.138 63.362 63.200 0.041 0.000 0.778 443 S HN 0.318 nan 8.310 nan 0.000 0.517 444 D N 0.771 121.162 120.400 -0.014 0.000 2.739 444 D HA 0.358 4.998 4.640 0.000 0.000 0.335 444 D C -0.746 175.542 176.300 -0.020 0.000 1.216 444 D CA -0.527 53.471 54.000 -0.005 0.000 0.808 444 D CB -0.195 40.595 40.800 -0.018 0.000 1.121 444 D HN 0.311 nan 8.370 nan 0.000 0.499 445 I N 1.797 122.365 120.570 -0.004 0.000 2.598 445 I HA 0.160 4.330 4.170 0.000 0.000 0.284 445 I C 0.810 176.895 176.117 -0.054 0.000 1.140 445 I CA 0.010 61.295 61.300 -0.026 0.000 1.420 445 I CB 0.420 38.415 38.000 -0.008 0.000 1.387 445 I HN -0.052 nan 8.210 nan 0.000 0.553 446 R N 7.144 127.591 120.500 -0.090 0.000 2.562 446 R HA 0.667 5.007 4.340 0.000 0.000 0.298 446 R C -0.901 175.278 176.300 -0.201 0.000 0.961 446 R CA -0.875 55.154 56.100 -0.119 0.000 0.881 446 R CB 2.189 32.431 30.300 -0.096 0.000 1.159 446 R HN 0.556 nan 8.270 nan 0.000 0.450 447 I N 1.937 122.342 120.570 -0.274 0.000 2.436 447 I HA 0.286 4.456 4.170 0.000 0.000 0.289 447 I C 0.261 176.092 176.117 -0.476 0.000 1.010 447 I CA -0.512 60.488 61.300 -0.500 0.000 1.098 447 I CB 2.099 39.592 38.000 -0.846 0.000 1.266 447 I HN 0.223 nan 8.210 nan 0.000 0.434 448 K N 7.129 127.293 120.400 -0.394 0.000 2.432 448 K HA 0.266 4.586 4.320 0.000 0.000 0.226 448 K C -1.110 175.427 176.600 -0.105 0.000 1.057 448 K CA -0.606 55.567 56.287 -0.190 0.000 1.034 448 K CB 0.475 32.911 32.500 -0.105 0.000 1.561 448 K HN 0.441 nan 8.250 nan 0.000 0.492 449 W N 2.086 123.421 121.300 0.058 0.000 2.257 449 W HA -0.020 4.640 4.660 0.000 0.000 0.337 449 W C 0.666 177.266 176.519 0.136 0.000 1.321 449 W CA -0.215 57.196 57.345 0.111 0.000 1.267 449 W CB 0.534 30.088 29.460 0.157 0.000 1.187 449 W HN 0.272 nan 8.180 nan 0.000 0.565 450 T N 3.280 118.097 114.554 0.438 0.000 2.817 450 T HA 0.009 4.359 4.350 0.000 0.000 0.293 450 T C -0.739 174.133 174.700 0.286 0.000 0.964 450 T CA -0.494 61.782 62.100 0.295 0.000 1.085 450 T CB 0.259 69.265 68.868 0.229 0.000 0.921 450 T HN 0.341 nan 8.240 nan 0.000 0.502 451 W N 5.357 126.681 121.300 0.039 0.000 2.381 451 W HA 0.117 4.777 4.660 0.000 0.000 0.321 451 W C -0.169 176.249 176.519 -0.168 0.000 1.407 451 W CA 0.010 57.357 57.345 0.002 0.000 1.274 451 W CB -0.022 29.438 29.460 -0.000 0.000 1.310 451 W HN 0.581 nan 8.180 nan 0.000 0.551 452 H N 5.572 124.275 119.070 -0.612 0.000 2.727 452 H HA 0.093 4.650 4.556 0.000 0.000 0.330 452 H C 0.220 174.974 175.328 -0.957 0.000 0.986 452 H CA -0.340 55.323 56.048 -0.642 0.000 1.251 452 H CB 1.656 31.224 29.762 -0.324 0.000 1.493 452 H HN 0.511 nan 8.280 nan 0.000 0.515 453 N N 2.194 120.310 118.700 -0.973 0.000 2.368 453 N HA -0.085 4.655 4.740 0.000 0.000 0.178 453 N C 1.461 176.791 175.510 -0.300 0.000 1.076 453 N CA 0.692 53.290 53.050 -0.753 0.000 0.889 453 N CB 0.684 38.645 38.487 -0.877 0.000 1.040 453 N HN 0.391 nan 8.380 nan 0.000 0.463 454 V N -2.001 117.801 119.914 -0.186 0.000 3.523 454 V HA 0.409 4.529 4.120 0.000 0.000 0.255 454 V C 0.631 176.744 176.094 0.031 0.000 1.226 454 V CA 0.025 62.312 62.300 -0.022 0.000 1.092 454 V CB -0.245 31.595 31.823 0.029 0.000 0.817 454 V HN -0.063 nan 8.190 nan 0.000 0.458 455 L N 1.711 122.875 121.223 -0.099 0.000 2.305 455 L HA 0.677 5.017 4.340 0.000 0.000 0.281 455 L C 0.246 176.789 176.870 -0.545 0.000 1.085 455 L CA 0.500 55.229 54.840 -0.184 0.000 0.813 455 L CB 1.366 43.301 42.059 -0.206 0.000 1.157 455 L HN 0.384 nan 8.230 nan 0.000 0.436 456 S N 2.459 117.483 115.700 -1.127 0.000 3.121 456 S HA 0.748 5.218 4.470 0.000 0.000 0.324 456 S C -1.562 172.183 174.600 -1.426 0.000 1.192 456 S CA -0.692 56.632 58.200 -1.459 0.000 0.937 456 S CB 1.667 63.698 63.200 -1.948 0.000 1.336 456 S HN 0.708 nan 8.310 nan 0.000 0.664 457 R N 0.689 120.569 120.500 -1.033 0.000 2.734 457 R HA 0.553 4.893 4.340 0.000 0.000 0.271 457 R C -3.473 172.827 176.300 0.001 0.000 1.021 457 R CA -1.835 54.072 56.100 -0.322 0.000 0.893 457 R CB 0.477 30.637 30.300 -0.234 0.000 1.244 457 R HN 0.495 nan 8.270 nan 0.000 0.464 458 P HA 0.229 nan 4.420 nan 0.000 0.271 458 P C -0.378 176.936 177.300 0.023 0.000 1.218 458 P CA 0.190 63.379 63.100 0.148 0.000 0.780 458 P CB 1.236 33.008 31.700 0.121 0.000 0.901 459 G N 2.076 110.879 108.800 0.006 0.000 3.392 459 G HA2 0.433 4.393 3.960 0.000 0.000 0.185 459 G HA3 0.433 4.393 3.960 0.000 0.000 0.185 459 G C -0.389 174.470 174.900 -0.068 0.000 1.206 459 G CA -0.275 44.786 45.100 -0.064 0.000 0.776 459 G HN 0.698 nan 8.290 nan 0.000 0.697 460 N N -1.302 117.338 118.700 -0.100 0.000 3.343 460 N HA 0.213 4.953 4.740 0.000 0.000 0.330 460 N C 0.415 175.861 175.510 -0.106 0.000 1.560 460 N CA -0.739 52.250 53.050 -0.102 0.000 0.752 460 N CB 0.095 38.502 38.487 -0.134 0.000 1.863 460 N HN 0.181 nan 8.380 nan 0.000 0.636 461 N N 0.208 118.846 118.700 -0.103 0.000 2.104 461 N HA -0.138 4.602 4.740 0.000 0.000 0.190 461 N C 1.019 176.447 175.510 -0.138 0.000 1.024 461 N CA 1.517 54.509 53.050 -0.097 0.000 0.853 461 N CB -0.075 38.366 38.487 -0.078 0.000 1.008 461 N HN 0.636 nan 8.380 nan 0.000 0.424 462 E N -0.414 119.677 120.200 -0.181 0.000 2.170 462 E HA 0.001 4.351 4.350 0.000 0.000 0.191 462 E C 0.451 176.730 176.600 -0.535 0.000 0.981 462 E CA 0.389 56.632 56.400 -0.261 0.000 0.830 462 E CB -0.197 29.384 29.700 -0.198 0.000 0.775 462 E HN 0.189 nan 8.360 nan 0.000 0.470 463 c N 3.805 122.150 118.600 -0.425 0.000 3.414 463 c HA 0.407 4.977 4.570 0.000 0.000 0.208 463 c C -2.295 171.676 174.090 -0.198 0.000 1.422 463 c CA -1.432 54.606 56.329 -0.486 0.000 1.437 463 c CB 0.204 42.556 42.510 -0.264 0.000 1.850 463 c HN 0.266 nan 8.230 nan 0.000 0.481 464 P HA 0.034 nan 4.420 nan 0.000 0.279 464 P C 0.224 177.580 177.300 0.094 0.000 1.282 464 P CA -0.291 62.815 63.100 0.010 0.000 0.788 464 P CB 0.676 32.395 31.700 0.032 0.000 1.139 465 W N 0.722 121.987 121.300 -0.058 0.000 2.484 465 W HA 0.027 4.687 4.660 0.000 0.000 0.337 465 W C 0.940 177.432 176.519 -0.045 0.000 1.214 465 W CA 2.565 59.871 57.345 -0.064 0.000 1.296 465 W CB -1.005 28.416 29.460 -0.064 0.000 1.174 465 W HN 0.901 nan 8.180 nan 0.000 0.564 466 G N 3.068 111.714 108.800 -0.256 0.000 2.253 466 G HA2 -0.387 3.573 3.960 0.000 0.000 0.251 466 G HA3 -0.387 3.573 3.960 0.000 0.000 0.251 466 G C 0.387 175.261 174.900 -0.043 0.000 0.998 466 G CA 0.628 45.676 45.100 -0.085 0.000 0.621 466 G HN 1.028 nan 8.290 nan 0.000 0.524 467 H N 1.451 120.471 119.070 -0.083 0.000 3.092 467 H HA 0.398 4.954 4.556 0.000 0.000 0.332 467 H C 1.324 176.623 175.328 -0.049 0.000 1.029 467 H CA 1.702 57.727 56.048 -0.039 0.000 1.376 467 H CB 0.667 30.415 29.762 -0.024 0.000 1.329 467 H HN 0.592 nan 8.280 nan 0.000 0.598 468 S N 2.456 117.856 115.700 -0.501 0.000 3.093 468 S HA 0.246 4.716 4.470 0.000 0.000 0.251 468 S C -0.812 173.749 174.600 -0.065 0.000 0.905 468 S CA -0.628 57.475 58.200 -0.162 0.000 1.124 468 S CB -0.885 62.264 63.200 -0.086 0.000 1.124 468 S HN 0.438 nan 8.310 nan 0.000 0.574 469 c N 2.613 120.966 118.600 -0.410 0.000 2.455 469 c HA 0.672 5.242 4.570 0.000 0.000 0.320 469 c C -2.608 171.249 174.090 -0.388 0.000 1.226 469 c CA -1.575 54.566 56.329 -0.312 0.000 1.569 469 c CB 1.316 43.667 42.510 -0.265 0.000 2.200 469 c HN 0.317 nan 8.230 nan 0.000 0.491 470 P HA 0.041 nan 4.420 nan 0.000 0.261 470 P C -0.525 176.462 177.300 -0.521 0.000 1.158 470 P CA 1.252 63.557 63.100 -1.325 0.000 0.758 470 P CB 0.325 31.529 31.700 -0.827 0.000 0.763 471 D N 1.179 121.363 120.400 -0.360 0.000 2.751 471 D HA 0.244 4.884 4.640 0.000 0.000 0.236 471 D C -0.725 175.606 176.300 0.052 0.000 1.196 471 D CA -0.425 53.551 54.000 -0.041 0.000 0.741 471 D CB 1.489 42.358 40.800 0.114 0.000 1.474 471 D HN 0.324 nan 8.370 nan 0.000 0.452 472 G N 0.558 109.361 108.800 0.005 0.000 2.339 472 G HA2 0.591 4.552 3.960 0.000 0.000 0.287 472 G HA3 0.591 4.552 3.960 0.000 0.000 0.287 472 G C 0.135 174.992 174.900 -0.072 0.000 1.163 472 G CA -0.053 45.046 45.100 -0.000 0.000 0.872 472 G HN 0.779 nan 8.290 nan 0.000 0.464 473 c N 1.014 119.520 118.600 -0.158 0.000 3.276 473 c HA 0.570 5.140 4.570 0.000 0.000 0.394 473 c C -0.851 172.976 174.090 -0.439 0.000 1.065 473 c CA -1.331 54.845 56.329 -0.255 0.000 1.159 473 c CB 0.101 42.484 42.510 -0.211 0.000 1.527 473 c HN 0.681 nan 8.230 nan 0.000 0.571 474 I N 2.895 123.198 120.570 -0.444 0.000 2.466 474 I HA 0.632 4.802 4.170 0.000 0.000 0.279 474 I C 0.391 176.293 176.117 -0.358 0.000 1.033 474 I CA 0.436 61.440 61.300 -0.494 0.000 1.123 474 I CB 1.612 39.338 38.000 -0.457 0.000 1.237 474 I HN 1.039 nan 8.210 nan 0.000 0.460 475 T N 3.183 117.556 114.554 -0.302 0.000 2.606 475 T HA 0.765 5.115 4.350 0.000 0.000 0.232 475 T C 0.172 174.779 174.700 -0.155 0.000 0.853 475 T CA 0.436 62.413 62.100 -0.204 0.000 1.301 475 T CB 0.671 69.422 68.868 -0.194 0.000 1.633 475 T HN 0.964 nan 8.240 nan 0.000 0.448 476 G N -0.026 108.696 108.800 -0.129 0.000 2.804 476 G HA2 0.138 4.098 3.960 0.000 0.000 0.230 476 G HA3 0.138 4.098 3.960 0.000 0.000 0.230 476 G C -0.444 174.438 174.900 -0.030 0.000 1.386 476 G CA -0.038 44.997 45.100 -0.109 0.000 0.875 476 G HN 1.628 nan 8.290 nan 0.000 0.557 477 V N -0.647 119.252 119.914 -0.024 0.000 3.204 477 V HA 0.660 4.780 4.120 0.000 0.000 0.298 477 V C -0.821 175.242 176.094 -0.052 0.000 1.328 477 V CA -0.625 61.705 62.300 0.050 0.000 1.035 477 V CB 1.988 33.890 31.823 0.132 0.000 1.095 477 V HN 1.667 nan 8.190 nan 0.000 0.442 478 Y N 3.905 123.955 120.300 -0.416 0.000 2.393 478 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 478 Y C 0.465 176.239 175.900 -0.210 0.000 1.029 478 Y CA 0.960 58.798 58.100 -0.438 0.000 1.239 478 Y CB 1.044 38.897 38.460 -1.012 0.000 1.170 478 Y HN 0.790 nan 8.280 nan 0.000 0.515 479 T N 2.733 117.112 114.554 -0.292 0.000 3.223 479 T HA 0.222 4.572 4.350 0.000 0.000 0.334 479 T C -1.093 173.207 174.700 -0.667 0.000 0.940 479 T CA -1.047 60.905 62.100 -0.246 0.000 1.272 479 T CB -0.293 68.510 68.868 -0.108 0.000 0.982 479 T HN 0.662 nan 8.240 nan 0.000 0.512 480 D N 2.382 122.173 120.400 -1.015 0.000 2.360 480 D HA 0.567 5.207 4.640 0.000 0.000 0.242 480 D C 0.178 176.003 176.300 -0.793 0.000 1.184 480 D CA -0.640 52.404 54.000 -1.594 0.000 0.930 480 D CB 0.688 40.801 40.800 -1.144 0.000 1.161 480 D HN 0.784 nan 8.370 nan 0.000 0.447 481 A N 0.228 122.621 122.820 -0.712 0.000 2.401 481 A HA 0.524 4.844 4.320 0.000 0.000 0.310 481 A C -1.786 175.680 177.584 -0.196 0.000 1.075 481 A CA -0.899 50.934 52.037 -0.341 0.000 0.746 481 A CB 0.978 19.783 19.000 -0.326 0.000 1.277 481 A HN 0.624 nan 8.150 nan 0.000 0.425 482 Y N 3.510 123.674 120.300 -0.227 0.000 2.328 482 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 482 Y C -2.199 173.571 175.900 -0.217 0.000 0.966 482 Y CA -2.272 55.707 58.100 -0.203 0.000 1.136 482 Y CB 1.824 40.182 38.460 -0.170 0.000 1.170 482 Y HN 0.487 nan 8.280 nan 0.000 0.470 483 P HA -0.006 nan 4.420 nan 0.000 0.267 483 P C -0.071 177.127 177.300 -0.170 0.000 1.205 483 P CA 0.495 63.348 63.100 -0.412 0.000 0.765 483 P CB 1.489 32.631 31.700 -0.930 0.000 0.828 484 L N 1.697 122.871 121.223 -0.081 0.000 2.575 484 L HA 0.116 4.456 4.340 0.000 0.000 0.228 484 L C 1.013 177.855 176.870 -0.047 0.000 1.075 484 L CA 0.334 55.206 54.840 0.054 0.000 0.867 484 L CB -0.162 41.941 42.059 0.073 0.000 1.097 484 L HN 0.459 nan 8.230 nan 0.000 0.485 485 N N -1.718 116.820 118.700 -0.271 0.000 2.312 485 N HA 0.334 5.074 4.740 0.000 0.000 0.296 485 N C -2.454 173.047 175.510 -0.016 0.000 1.193 485 N CA -2.249 50.624 53.050 -0.295 0.000 0.773 485 N CB 0.888 38.908 38.487 -0.778 0.000 1.435 485 N HN -0.363 nan 8.380 nan 0.000 0.484 486 P HA -0.234 nan 4.420 nan 0.000 0.217 486 P C 1.124 178.562 177.300 0.231 0.000 1.162 486 P CA 2.956 66.174 63.100 0.197 0.000 0.901 486 P CB -0.123 31.671 31.700 0.156 0.000 0.793 487 T N -5.317 109.317 114.554 0.135 0.000 3.035 487 T HA 0.153 4.503 4.350 0.000 0.000 0.268 487 T C 1.491 176.314 174.700 0.204 0.000 1.109 487 T CA 0.735 62.918 62.100 0.138 0.000 1.119 487 T CB -1.199 67.716 68.868 0.079 0.000 0.900 487 T HN 0.319 nan 8.240 nan 0.000 0.503 488 G N 1.181 110.072 108.800 0.153 0.000 2.160 488 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 488 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 488 G C 0.907 175.902 174.900 0.157 0.000 1.022 488 G CA 0.800 45.969 45.100 0.116 0.000 0.741 488 G HN 1.100 nan 8.290 nan 0.000 0.508 489 S N -1.283 114.433 115.700 0.026 0.000 2.478 489 S HA 0.417 4.887 4.470 0.000 0.000 0.222 489 S C 0.965 175.560 174.600 -0.009 0.000 1.008 489 S CA 0.437 58.586 58.200 -0.085 0.000 0.928 489 S CB 0.415 63.554 63.200 -0.103 0.000 0.781 489 S HN 0.561 nan 8.310 nan 0.000 0.518 490 I N 2.794 123.315 120.570 -0.082 0.000 2.404 490 I HA 0.578 4.748 4.170 0.000 0.000 0.293 490 I C -0.402 175.673 176.117 -0.070 0.000 0.992 490 I CA -0.997 60.231 61.300 -0.119 0.000 1.149 490 I CB 1.948 39.696 38.000 -0.420 0.000 1.315 490 I HN 0.183 nan 8.210 nan 0.000 0.446 491 V N 1.990 121.905 119.914 0.002 0.000 3.202 491 V HA 0.702 4.822 4.120 0.000 0.000 0.306 491 V C -0.844 175.219 176.094 -0.051 0.000 1.283 491 V CA -0.616 61.670 62.300 -0.024 0.000 1.065 491 V CB 1.993 33.765 31.823 -0.085 0.000 1.079 491 V HN 0.661 nan 8.190 nan 0.000 0.448 492 S N 0.410 116.037 115.700 -0.123 0.000 2.521 492 S HA 0.887 5.357 4.470 0.000 0.000 0.295 492 S C -0.709 173.753 174.600 -0.231 0.000 1.098 492 S CA 0.379 58.360 58.200 -0.365 0.000 0.999 492 S CB 1.319 64.284 63.200 -0.391 0.000 1.034 492 S HN 2.128 nan 8.310 nan 0.000 0.483 493 S N 2.649 118.193 115.700 -0.260 0.000 2.615 493 S HA 0.576 5.046 4.470 0.000 0.000 0.268 493 S C -2.104 172.396 174.600 -0.167 0.000 1.146 493 S CA -0.513 57.589 58.200 -0.165 0.000 0.818 493 S CB 1.015 64.092 63.200 -0.204 0.000 1.111 493 S HN 0.685 nan 8.310 nan 0.000 0.465 494 V N 4.018 123.865 119.914 -0.111 0.000 2.304 494 V HA 0.474 4.594 4.120 0.000 0.000 0.278 494 V C 0.170 176.223 176.094 -0.069 0.000 1.018 494 V CA -0.588 61.638 62.300 -0.122 0.000 0.814 494 V CB 0.381 32.151 31.823 -0.088 0.000 1.021 494 V HN 0.740 nan 8.190 nan 0.000 0.440 495 I N 2.318 122.861 120.570 -0.044 0.000 2.664 495 I HA 0.600 4.770 4.170 0.000 0.000 0.308 495 I C -0.431 175.725 176.117 0.064 0.000 0.984 495 I CA -0.780 60.543 61.300 0.039 0.000 1.213 495 I CB 1.429 39.525 38.000 0.160 0.000 1.379 495 I HN 0.309 nan 8.210 nan 0.000 0.501 496 L N 3.444 124.742 121.223 0.127 0.000 2.288 496 L HA 0.249 4.589 4.340 0.000 0.000 0.283 496 L C -0.252 176.708 176.870 0.149 0.000 1.072 496 L CA -0.272 54.626 54.840 0.098 0.000 0.862 496 L CB 0.273 42.393 42.059 0.102 0.000 1.245 496 L HN 0.614 nan 8.230 nan 0.000 0.432 497 D N 2.613 123.012 120.400 -0.002 0.000 2.489 497 D HA 0.125 4.766 4.640 0.000 0.000 0.237 497 D C -0.249 175.889 176.300 -0.270 0.000 1.212 497 D CA 0.567 54.418 54.000 -0.248 0.000 1.058 497 D CB 0.406 41.049 40.800 -0.262 0.000 1.098 497 D HN 0.415 nan 8.370 nan 0.000 0.509 498 S N 1.930 117.511 115.700 -0.198 0.000 2.565 498 S HA 0.192 4.663 4.470 0.000 0.000 0.269 498 S C 0.625 175.213 174.600 -0.020 0.000 1.153 498 S CA -0.595 57.531 58.200 -0.124 0.000 0.835 498 S CB 1.641 64.822 63.200 -0.033 0.000 1.122 498 S HN 0.293 nan 8.310 nan 0.000 0.462 499 Q N 0.944 120.725 119.800 -0.032 0.000 2.062 499 Q HA 0.088 4.428 4.340 0.000 0.000 0.196 499 Q C 0.161 176.214 176.000 0.087 0.000 0.967 499 Q CA 1.064 56.903 55.803 0.060 0.000 0.832 499 Q CB -0.011 28.730 28.738 0.004 0.000 0.899 499 Q HN 0.700 nan 8.270 nan 0.000 0.442 500 K N -1.452 118.969 120.400 0.035 0.000 3.360 500 K HA 0.366 4.686 4.320 0.000 0.000 0.179 500 K C -0.950 175.652 176.600 0.004 0.000 1.034 500 K CA -0.150 56.147 56.287 0.016 0.000 0.938 500 K CB 0.937 33.431 32.500 -0.010 0.000 0.696 500 K HN -0.195 nan 8.250 nan 0.000 0.437 501 S N 1.093 116.803 115.700 0.016 0.000 2.548 501 S HA 0.389 4.859 4.470 0.000 0.000 0.276 501 S C -0.717 173.900 174.600 0.030 0.000 1.129 501 S CA -0.972 57.236 58.200 0.012 0.000 0.931 501 S CB 1.548 64.749 63.200 0.001 0.000 1.068 501 S HN 0.269 nan 8.310 nan 0.000 0.480 502 R N 2.350 122.872 120.500 0.036 0.000 2.891 502 R HA 0.374 4.714 4.340 0.000 0.000 0.248 502 R C -0.143 176.185 176.300 0.046 0.000 1.439 502 R CA -0.161 55.973 56.100 0.056 0.000 1.288 502 R CB -0.483 29.861 30.300 0.073 0.000 1.212 502 R HN 0.452 nan 8.270 nan 0.000 0.605 503 V N -2.218 117.715 119.914 0.033 0.000 3.202 503 V HA 0.421 4.541 4.120 0.000 0.000 0.306 503 V C 0.064 176.156 176.094 -0.002 0.000 1.283 503 V CA -1.203 61.106 62.300 0.016 0.000 1.065 503 V CB 2.137 33.961 31.823 0.002 0.000 1.079 503 V HN 0.875 nan 8.190 nan 0.000 0.448 504 N N 1.096 119.785 118.700 -0.019 0.000 2.699 504 N HA -0.078 4.662 4.740 0.000 0.000 0.257 504 N C -2.429 173.047 175.510 -0.056 0.000 1.077 504 N CA 0.442 53.464 53.050 -0.046 0.000 0.702 504 N CB -0.174 38.273 38.487 -0.066 0.000 0.886 504 N HN 0.840 nan 8.380 nan 0.000 0.549 505 P HA 0.126 nan 4.420 nan 0.000 0.271 505 P C -0.551 176.663 177.300 -0.144 0.000 1.216 505 P CA 0.025 63.073 63.100 -0.088 0.000 0.771 505 P CB 1.387 33.026 31.700 -0.102 0.000 0.864 506 V N 5.587 125.421 119.914 -0.134 0.000 2.483 506 V HA 0.297 4.418 4.120 0.000 0.000 0.297 506 V C 0.596 176.578 176.094 -0.187 0.000 1.027 506 V CA -0.767 61.442 62.300 -0.152 0.000 0.855 506 V CB 1.745 33.505 31.823 -0.106 0.000 0.995 506 V HN 0.420 nan 8.190 nan 0.000 0.424 507 I N 4.144 124.562 120.570 -0.253 0.000 2.496 507 I HA 0.406 4.577 4.170 0.000 0.000 0.285 507 I C 0.426 176.424 176.117 -0.199 0.000 1.080 507 I CA 0.564 61.660 61.300 -0.340 0.000 1.404 507 I CB 1.328 39.061 38.000 -0.445 0.000 1.403 507 I HN 0.705 nan 8.210 nan 0.000 0.539 508 T N 5.482 119.899 114.554 -0.228 0.000 3.032 508 T HA 0.441 4.791 4.350 0.000 0.000 0.312 508 T C -1.239 173.341 174.700 -0.200 0.000 1.078 508 T CA -0.490 61.543 62.100 -0.111 0.000 1.028 508 T CB 0.710 69.547 68.868 -0.051 0.000 1.091 508 T HN 0.260 nan 8.240 nan 0.000 0.457 509 Y N 2.659 122.963 120.300 0.008 0.000 2.353 509 Y HA 0.664 5.214 4.550 0.000 0.000 0.340 509 Y C 0.910 176.830 175.900 0.033 0.000 0.972 509 Y CA -0.274 57.847 58.100 0.035 0.000 1.157 509 Y CB 1.772 40.269 38.460 0.062 0.000 1.157 509 Y HN 0.671 nan 8.280 nan 0.000 0.495 510 S N 1.299 117.066 115.700 0.112 0.000 2.709 510 S HA 0.753 5.223 4.470 0.000 0.000 0.302 510 S C -0.503 174.151 174.600 0.090 0.000 1.127 510 S CA -0.405 57.847 58.200 0.087 0.000 0.905 510 S CB 1.763 64.987 63.200 0.040 0.000 1.151 510 S HN 0.576 nan 8.310 nan 0.000 0.510 511 T N 0.670 115.275 114.554 0.084 0.000 2.910 511 T HA 0.641 4.991 4.350 0.000 0.000 0.287 511 T C 1.146 175.872 174.700 0.045 0.000 1.050 511 T CA 0.136 62.275 62.100 0.065 0.000 1.011 511 T CB 1.244 70.150 68.868 0.063 0.000 1.195 511 T HN 0.695 nan 8.240 nan 0.000 0.540 512 A N 0.326 123.110 122.820 -0.060 0.000 2.019 512 A HA -0.009 4.312 4.320 0.000 0.000 0.219 512 A C 1.837 179.299 177.584 -0.203 0.000 1.164 512 A CA 2.205 54.100 52.037 -0.237 0.000 0.644 512 A CB -0.738 18.111 19.000 -0.251 0.000 0.805 512 A HN 0.859 nan 8.150 nan 0.000 0.449 513 T N -4.045 110.486 114.554 -0.039 0.000 3.111 513 T HA 0.401 4.751 4.350 0.000 0.000 0.284 513 T C -0.144 174.577 174.700 0.036 0.000 0.983 513 T CA 0.209 62.312 62.100 0.005 0.000 0.900 513 T CB 0.092 69.028 68.868 0.114 0.000 1.132 513 T HN 0.416 nan 8.240 nan 0.000 0.531 514 E N 1.064 121.288 120.200 0.040 0.000 2.343 514 E HA 0.269 4.619 4.350 0.000 0.000 0.288 514 E C -1.230 175.405 176.600 0.058 0.000 0.907 514 E CA -0.629 55.802 56.400 0.051 0.000 0.792 514 E CB 1.437 31.172 29.700 0.059 0.000 1.275 514 E HN 0.202 nan 8.360 nan 0.000 0.402 515 R N 3.585 124.117 120.500 0.053 0.000 2.309 515 R HA 0.121 4.462 4.340 0.000 0.000 0.331 515 R C 1.003 177.340 176.300 0.061 0.000 1.116 515 R CA -0.144 55.991 56.100 0.057 0.000 0.970 515 R CB 0.708 31.033 30.300 0.042 0.000 1.024 515 R HN 0.344 nan 8.270 nan 0.000 0.472 516 V N 1.983 121.948 119.914 0.084 0.000 2.255 516 V HA -0.133 3.987 4.120 0.000 0.000 0.243 516 V C 0.897 177.034 176.094 0.072 0.000 1.038 516 V CA 1.324 63.673 62.300 0.082 0.000 1.008 516 V CB -0.355 31.531 31.823 0.105 0.000 0.645 516 V HN 0.689 nan 8.190 nan 0.000 0.449 517 N N 0.450 119.211 118.700 0.103 0.000 2.480 517 N HA 0.273 5.013 4.740 0.000 0.000 0.289 517 N C -0.984 174.606 175.510 0.135 0.000 1.073 517 N CA -0.404 52.698 53.050 0.088 0.000 0.885 517 N CB 1.840 40.359 38.487 0.053 0.000 1.421 517 N HN 0.732 nan 8.380 nan 0.000 0.503 518 E N 1.837 122.081 120.200 0.074 0.000 2.446 518 E HA 0.718 5.068 4.350 0.000 0.000 0.267 518 E C -1.437 175.170 176.600 0.011 0.000 0.955 518 E CA -1.037 55.392 56.400 0.049 0.000 0.842 518 E CB 2.219 31.923 29.700 0.006 0.000 1.504 518 E HN 0.239 nan 8.360 nan 0.000 0.438 519 L N 0.302 121.506 121.223 -0.031 0.000 2.676 519 L HA 0.630 4.970 4.340 0.000 0.000 0.262 519 L C -1.760 175.049 176.870 -0.101 0.000 0.932 519 L CA -0.184 54.624 54.840 -0.053 0.000 0.932 519 L CB 1.839 43.874 42.059 -0.039 0.000 1.355 519 L HN 0.833 nan 8.230 nan 0.000 0.421 520 A N 4.927 127.692 122.820 -0.092 0.000 2.363 520 A HA 0.517 4.837 4.320 0.000 0.000 0.270 520 A C 1.024 178.529 177.584 -0.131 0.000 1.121 520 A CA -0.325 51.644 52.037 -0.115 0.000 0.800 520 A CB 0.256 19.202 19.000 -0.090 0.000 1.052 520 A HN 0.898 nan 8.150 nan 0.000 0.493 521 I N 0.747 121.203 120.570 -0.189 0.000 2.546 521 I HA -0.097 4.073 4.170 0.000 0.000 0.255 521 I C 1.254 177.315 176.117 -0.093 0.000 1.163 521 I CA 1.234 62.406 61.300 -0.214 0.000 1.457 521 I CB -0.052 37.705 38.000 -0.404 0.000 1.092 521 I HN 0.724 nan 8.210 nan 0.000 0.434 522 L N -0.996 120.181 121.223 -0.077 0.000 3.256 522 L HA 0.269 4.609 4.340 0.000 0.000 0.217 522 L C -1.403 175.439 176.870 -0.047 0.000 1.576 522 L CA -0.212 54.603 54.840 -0.042 0.000 1.647 522 L CB 0.042 42.087 42.059 -0.024 0.000 1.809 522 L HN 0.294 nan 8.230 nan 0.000 0.584 523 N N -1.894 116.781 118.700 -0.042 0.000 3.439 523 N HA 0.320 5.060 4.740 0.000 0.000 0.313 523 N C -0.598 174.887 175.510 -0.043 0.000 1.598 523 N CA -0.506 52.517 53.050 -0.045 0.000 0.830 523 N CB 0.445 38.911 38.487 -0.036 0.000 1.849 523 N HN 0.122 nan 8.380 nan 0.000 0.598 524 R N -1.059 119.414 120.500 -0.044 0.000 2.339 524 R HA 0.101 4.441 4.340 0.000 0.000 0.199 524 R C 1.203 177.487 176.300 -0.027 0.000 1.018 524 R CA 1.260 57.335 56.100 -0.041 0.000 1.036 524 R CB -1.438 28.833 30.300 -0.049 0.000 0.899 524 R HN 0.844 nan 8.270 nan 0.000 0.473 525 T N -2.572 111.969 114.554 -0.021 0.000 3.051 525 T HA 0.127 4.477 4.350 0.000 0.000 0.255 525 T C 0.617 175.314 174.700 -0.005 0.000 1.085 525 T CA -0.338 61.754 62.100 -0.013 0.000 1.109 525 T CB -0.005 68.856 68.868 -0.013 0.000 0.921 525 T HN 0.116 nan 8.240 nan 0.000 0.488 526 L N 3.384 124.603 121.223 -0.006 0.000 2.385 526 L HA 0.446 4.786 4.340 0.000 0.000 0.281 526 L C -0.194 176.688 176.870 0.019 0.000 1.106 526 L CA -0.107 54.736 54.840 0.006 0.000 0.856 526 L CB 0.104 42.164 42.059 0.001 0.000 1.186 526 L HN 0.088 nan 8.230 nan 0.000 0.453 527 S N 3.717 119.438 115.700 0.035 0.000 2.592 527 S HA 0.858 5.328 4.470 0.000 0.000 0.271 527 S C 0.040 174.683 174.600 0.071 0.000 1.326 527 S CA -0.046 58.182 58.200 0.048 0.000 1.024 527 S CB 1.238 64.469 63.200 0.051 0.000 0.921 527 S HN 0.982 nan 8.310 nan 0.000 0.527 528 A N 0.991 123.857 122.820 0.076 0.000 2.581 528 A HA 0.886 5.206 4.320 0.000 0.000 0.290 528 A C 0.001 177.653 177.584 0.113 0.000 1.119 528 A CA -0.225 51.873 52.037 0.101 0.000 0.670 528 A CB 0.827 19.884 19.000 0.094 0.000 1.280 528 A HN 0.904 nan 8.150 nan 0.000 0.425 529 G N -1.176 107.711 108.800 0.146 0.000 3.377 529 G HA2 0.527 4.487 3.960 0.000 0.000 0.182 529 G HA3 0.527 4.487 3.960 0.000 0.000 0.182 529 G C -0.926 174.183 174.900 0.348 0.000 1.166 529 G CA -0.363 44.853 45.100 0.194 0.000 0.771 529 G HN 0.506 nan 8.290 nan 0.000 0.701 530 Y N 1.409 121.788 120.300 0.132 0.000 2.578 530 Y HA 0.421 4.972 4.550 0.000 0.000 0.339 530 Y C 1.213 177.232 175.900 0.199 0.000 1.231 530 Y CA -0.338 57.875 58.100 0.189 0.000 1.461 530 Y CB 0.496 39.038 38.460 0.137 0.000 1.323 530 Y HN 0.478 nan 8.280 nan 0.000 0.590 531 T N -1.177 113.602 114.554 0.374 0.000 2.909 531 T HA 0.627 4.977 4.350 0.000 0.000 0.299 531 T C -0.657 174.221 174.700 0.296 0.000 1.073 531 T CA -0.879 61.386 62.100 0.274 0.000 0.999 531 T CB 2.137 71.098 68.868 0.155 0.000 1.098 531 T HN 0.620 nan 8.240 nan 0.000 0.477 532 T N 1.133 115.844 114.554 0.261 0.000 2.952 532 T HA 0.643 4.993 4.350 0.000 0.000 0.305 532 T C -1.213 173.589 174.700 0.170 0.000 1.064 532 T CA -0.344 61.901 62.100 0.242 0.000 1.008 532 T CB 1.691 70.737 68.868 0.296 0.000 1.078 532 T HN 0.859 nan 8.240 nan 0.000 0.459 533 T N 3.128 117.744 114.554 0.102 0.000 2.824 533 T HA 0.683 5.033 4.350 0.000 0.000 0.282 533 T C -1.009 173.699 174.700 0.014 0.000 0.993 533 T CA -0.634 61.482 62.100 0.026 0.000 0.967 533 T CB 1.534 70.421 68.868 0.033 0.000 0.960 533 T HN 0.543 nan 8.240 nan 0.000 0.441 534 S N 1.583 117.215 115.700 -0.113 0.000 2.614 534 S HA 0.596 5.066 4.470 0.000 0.000 0.288 534 S C -0.668 173.665 174.600 -0.445 0.000 1.137 534 S CA -0.594 57.510 58.200 -0.159 0.000 0.992 534 S CB 0.294 63.524 63.200 0.050 0.000 1.026 534 S HN 0.870 nan 8.310 nan 0.000 0.486 535 c N 5.213 123.169 118.600 -1.073 0.000 2.454 535 c HA 0.843 5.413 4.570 0.000 0.000 0.336 535 c C 0.040 173.808 174.090 -0.538 0.000 1.189 535 c CA -0.807 55.027 56.329 -0.824 0.000 1.877 535 c CB 0.209 42.144 42.510 -0.958 0.000 2.348 535 c HN 0.891 nan 8.230 nan 0.000 0.508 536 I N -0.307 120.074 120.570 -0.314 0.000 3.174 536 I HA 0.858 5.028 4.170 0.000 0.000 0.313 536 I C -0.398 175.660 176.117 -0.097 0.000 1.155 536 I CA -0.340 60.868 61.300 -0.155 0.000 0.977 536 I CB 2.301 40.254 38.000 -0.078 0.000 1.248 536 I HN 0.652 nan 8.210 nan 0.000 0.453 537 T N -1.479 113.068 114.554 -0.010 0.000 2.908 537 T HA 0.458 4.808 4.350 0.000 0.000 0.290 537 T C -0.980 173.826 174.700 0.176 0.000 1.034 537 T CA -0.505 61.653 62.100 0.097 0.000 1.010 537 T CB 1.446 70.384 68.868 0.116 0.000 1.068 537 T HN 0.883 nan 8.240 nan 0.000 0.481 538 H N 1.321 120.473 119.070 0.137 0.000 2.953 538 H HA 0.249 4.805 4.556 0.000 0.000 0.290 538 H C -0.975 174.469 175.328 0.192 0.000 1.113 538 H CA -1.144 54.947 56.048 0.071 0.000 1.454 538 H CB 0.236 30.084 29.762 0.144 0.000 1.525 538 H HN 0.891 nan 8.280 nan 0.000 0.505 539 Y N 5.054 125.447 120.300 0.154 0.000 3.027 539 Y HA -0.450 4.100 4.550 0.000 0.000 0.195 539 Y C 0.792 176.718 175.900 0.043 0.000 1.381 539 Y CA 0.663 58.783 58.100 0.034 0.000 1.015 539 Y CB -1.618 36.770 38.460 -0.121 0.000 1.329 539 Y HN 0.869 nan 8.280 nan 0.000 0.462 540 N N -2.023 116.817 118.700 0.234 0.000 1.942 540 N HA -0.270 4.471 4.740 0.000 0.000 0.211 540 N C 0.518 176.174 175.510 0.244 0.000 1.207 540 N CA 1.645 54.820 53.050 0.208 0.000 3.569 540 N CB -0.698 37.865 38.487 0.128 0.000 0.738 540 N HN 0.608 nan 8.380 nan 0.000 0.356 541 K N 2.446 122.962 120.400 0.194 0.000 2.416 541 K HA 0.340 4.661 4.320 0.000 0.000 0.283 541 K C 0.418 177.103 176.600 0.141 0.000 1.037 541 K CA 0.676 57.048 56.287 0.141 0.000 0.995 541 K CB 0.297 32.845 32.500 0.080 0.000 0.938 541 K HN 0.294 nan 8.250 nan 0.000 0.475 542 G N 3.163 112.008 108.800 0.075 0.000 2.367 542 G HA2 0.445 4.405 3.960 0.000 0.000 0.314 542 G HA3 0.445 4.405 3.960 0.000 0.000 0.314 542 G C -1.520 173.154 174.900 -0.377 0.000 1.130 542 G CA -0.411 44.618 45.100 -0.119 0.000 0.864 542 G HN 0.539 nan 8.290 nan 0.000 0.486 543 Y N -0.825 119.361 120.300 -0.191 0.000 2.609 543 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 543 Y C 0.072 175.734 175.900 -0.395 0.000 1.058 543 Y CA -0.891 57.060 58.100 -0.247 0.000 1.055 543 Y CB 2.158 40.428 38.460 -0.318 0.000 1.292 543 Y HN 0.637 nan 8.280 nan 0.000 0.476 544 c N 1.278 119.719 118.600 -0.266 0.000 2.797 544 c HA 0.665 5.235 4.570 0.000 0.000 0.306 544 c C -1.032 172.603 174.090 -0.759 0.000 1.207 544 c CA -1.238 54.786 56.329 -0.508 0.000 1.507 544 c CB 0.670 42.938 42.510 -0.404 0.000 2.028 544 c HN 0.631 nan 8.230 nan 0.000 0.475 545 F N 2.013 121.679 119.950 -0.473 0.000 2.450 545 F HA 0.544 5.071 4.527 0.000 0.000 0.332 545 F C 0.733 176.218 175.800 -0.525 0.000 1.093 545 F CA -0.251 57.531 58.000 -0.363 0.000 1.003 545 F CB 1.070 39.911 39.000 -0.264 0.000 1.151 545 F HN 0.497 nan 8.300 nan 0.000 0.474 546 H N 4.004 123.200 119.070 0.211 0.000 2.759 546 H HA 0.498 5.054 4.556 0.000 0.000 0.354 546 H C -0.934 174.538 175.328 0.239 0.000 1.074 546 H CA -0.552 55.608 56.048 0.186 0.000 1.226 546 H CB 2.434 32.300 29.762 0.173 0.000 1.648 546 H HN 0.452 nan 8.280 nan 0.000 0.529 547 I N 3.220 123.970 120.570 0.300 0.000 2.406 547 I HA 0.318 4.488 4.170 0.000 0.000 0.290 547 I C -0.435 175.862 176.117 0.300 0.000 0.999 547 I CA -0.904 60.544 61.300 0.247 0.000 1.124 547 I CB 2.069 40.160 38.000 0.151 0.000 1.289 547 I HN 0.155 nan 8.210 nan 0.000 0.441 548 V N 5.553 125.671 119.914 0.339 0.000 2.638 548 V HA 0.258 4.378 4.120 0.000 0.000 0.306 548 V C -0.300 175.956 176.094 0.270 0.000 1.052 548 V CA -0.868 61.617 62.300 0.309 0.000 0.885 548 V CB 2.122 34.136 31.823 0.317 0.000 0.999 548 V HN 0.652 nan 8.190 nan 0.000 0.424 549 E N 4.475 124.809 120.200 0.224 0.000 2.217 549 E HA 0.293 4.643 4.350 0.000 0.000 0.279 549 E C -0.845 175.862 176.600 0.177 0.000 1.068 549 E CA -0.274 56.228 56.400 0.169 0.000 0.882 549 E CB 0.914 30.683 29.700 0.115 0.000 1.039 549 E HN 0.317 nan 8.360 nan 0.000 0.418 550 I N 2.992 123.682 120.570 0.200 0.000 2.437 550 I HA 0.155 4.326 4.170 0.000 0.000 0.298 550 I C 0.480 176.756 176.117 0.266 0.000 0.984 550 I CA -0.720 60.722 61.300 0.236 0.000 1.214 550 I CB 1.279 39.459 38.000 0.299 0.000 1.365 550 I HN 0.484 nan 8.210 nan 0.000 0.469 551 N N 4.133 122.971 118.700 0.230 0.000 2.524 551 N HA 0.143 4.883 4.740 0.000 0.000 0.283 551 N C -0.411 175.323 175.510 0.373 0.000 1.142 551 N CA -0.089 53.104 53.050 0.237 0.000 0.984 551 N CB 0.760 39.322 38.487 0.125 0.000 1.155 551 N HN 0.399 nan 8.380 nan 0.000 0.467 552 H N 2.523 121.613 119.070 0.033 0.000 2.481 552 H HA 0.256 4.812 4.556 0.000 0.000 0.273 552 H C 0.738 176.079 175.328 0.022 0.000 1.145 552 H CA -0.476 55.589 56.048 0.028 0.000 0.964 552 H CB 0.410 30.188 29.762 0.027 0.000 1.722 552 H HN 0.531 nan 8.280 nan 0.000 0.573 553 K N 0.071 120.538 120.400 0.111 0.000 2.928 553 K HA -0.387 3.933 4.320 0.000 0.000 0.237 553 K C 1.986 178.621 176.600 0.059 0.000 0.737 553 K CA 2.453 58.778 56.287 0.064 0.000 1.119 553 K CB -1.469 31.052 32.500 0.035 0.000 1.158 553 K HN 0.552 nan 8.250 nan 0.000 0.636 554 S N 1.739 117.471 115.700 0.053 0.000 2.470 554 S HA -0.255 4.215 4.470 0.000 0.000 0.255 554 S C 2.218 176.849 174.600 0.050 0.000 1.058 554 S CA 2.592 60.819 58.200 0.045 0.000 1.310 554 S CB -1.275 61.953 63.200 0.046 0.000 1.222 554 S HN 0.417 nan 8.310 nan 0.000 0.431 555 L N 1.769 123.031 121.223 0.065 0.000 2.127 555 L HA -0.052 4.288 4.340 0.000 0.000 0.211 555 L C 1.481 178.379 176.870 0.046 0.000 1.089 555 L CA 1.451 56.322 54.840 0.053 0.000 0.757 555 L CB -1.450 40.644 42.059 0.059 0.000 0.899 555 L HN 0.737 nan 8.230 nan 0.000 0.434 556 N N 0.385 119.121 118.700 0.061 0.000 2.806 556 N HA -0.147 4.594 4.740 0.000 0.000 0.248 556 N C -0.163 175.368 175.510 0.036 0.000 1.081 556 N CA 0.290 53.370 53.050 0.050 0.000 0.680 556 N CB -0.519 37.990 38.487 0.036 0.000 0.941 556 N HN 0.614 nan 8.380 nan 0.000 0.554 557 T N -2.116 112.458 114.554 0.033 0.000 2.804 557 T HA 0.736 5.086 4.350 0.000 0.000 0.290 557 T C -0.131 174.552 174.700 -0.029 0.000 1.099 557 T CA -0.972 61.123 62.100 -0.009 0.000 1.011 557 T CB 2.080 70.925 68.868 -0.038 0.000 1.291 557 T HN 0.117 nan 8.240 nan 0.000 0.523 558 L N 0.769 121.957 121.223 -0.059 0.000 2.334 558 L HA 0.788 5.128 4.340 0.000 0.000 0.273 558 L C -0.767 176.027 176.870 -0.126 0.000 1.013 558 L CA -0.949 53.857 54.840 -0.055 0.000 0.816 558 L CB 1.980 44.025 42.059 -0.022 0.000 1.278 558 L HN 0.757 nan 8.230 nan 0.000 0.431 559 Q N 3.194 122.930 119.800 -0.105 0.000 2.263 559 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 559 Q C -2.757 173.275 176.000 0.054 0.000 0.984 559 Q CA -1.605 54.139 55.803 -0.098 0.000 0.813 559 Q CB 2.751 31.300 28.738 -0.315 0.000 1.299 559 Q HN 0.113 nan 8.270 nan 0.000 0.428 560 P HA 0.281 nan 4.420 nan 0.000 0.271 560 P C -1.124 176.221 177.300 0.074 0.000 1.218 560 P CA -0.132 63.044 63.100 0.127 0.000 0.780 560 P CB 0.642 32.459 31.700 0.195 0.000 0.901 561 M N 2.764 122.399 119.600 0.059 0.000 2.433 561 M HA 0.412 4.892 4.480 0.000 0.000 0.290 561 M C -1.722 174.432 176.300 -0.243 0.000 1.173 561 M CA -1.210 54.019 55.300 -0.119 0.000 0.905 561 M CB 1.660 34.176 32.600 -0.140 0.000 1.692 561 M HN 0.090 nan 8.290 nan 0.000 0.462 562 L N 4.043 125.045 121.223 -0.368 0.000 2.350 562 L HA 0.679 5.019 4.340 0.000 0.000 0.275 562 L C -1.938 174.615 176.870 -0.528 0.000 1.099 562 L CA 0.476 55.147 54.840 -0.283 0.000 0.808 562 L CB 0.845 42.779 42.059 -0.208 0.000 1.149 562 L HN 0.639 nan 8.230 nan 0.000 0.442 563 F N 3.069 123.096 119.950 0.128 0.000 2.578 563 F HA 0.595 5.122 4.527 0.000 0.000 0.311 563 F C -0.403 175.531 175.800 0.223 0.000 1.094 563 F CA -0.784 57.308 58.000 0.153 0.000 0.923 563 F CB 1.955 41.037 39.000 0.136 0.000 1.230 563 F HN 0.258 nan 8.300 nan 0.000 0.450 564 K N 1.144 121.741 120.400 0.328 0.000 2.397 564 K HA 0.732 5.052 4.320 0.000 0.000 0.253 564 K C -0.910 175.816 176.600 0.211 0.000 0.932 564 K CA -0.804 55.591 56.287 0.180 0.000 0.795 564 K CB 2.301 34.827 32.500 0.043 0.000 1.159 564 K HN 0.661 nan 8.250 nan 0.000 0.424 565 T N -1.645 113.040 114.554 0.217 0.000 2.903 565 T HA 0.393 4.743 4.350 0.000 0.000 0.299 565 T C -0.900 173.902 174.700 0.170 0.000 1.093 565 T CA -0.998 61.242 62.100 0.234 0.000 1.002 565 T CB 1.651 70.734 68.868 0.358 0.000 1.127 565 T HN 0.523 nan 8.240 nan 0.000 0.488 566 E N 1.631 121.872 120.200 0.069 0.000 2.227 566 E HA 0.404 4.754 4.350 0.000 0.000 0.282 566 E C -0.409 176.067 176.600 -0.205 0.000 1.015 566 E CA -0.825 55.489 56.400 -0.144 0.000 0.823 566 E CB 0.680 30.284 29.700 -0.161 0.000 1.081 566 E HN 0.585 nan 8.360 nan 0.000 0.396 567 I N 7.202 127.625 120.570 -0.246 0.000 2.587 567 I HA 0.053 4.223 4.170 0.000 0.000 0.284 567 I C -1.594 174.342 176.117 -0.301 0.000 1.134 567 I CA -1.491 59.629 61.300 -0.301 0.000 1.410 567 I CB 0.578 38.603 38.000 0.041 0.000 1.392 567 I HN 0.421 nan 8.210 nan 0.000 0.545 568 P HA 0.048 nan 4.420 nan 0.000 0.231 568 P C -0.416 176.818 177.300 -0.111 0.000 1.756 568 P CA 0.002 62.936 63.100 -0.276 0.000 0.990 568 P CB -0.002 31.503 31.700 -0.326 0.000 1.973 569 K N 1.474 121.842 120.400 -0.053 0.000 2.090 569 K HA 0.529 4.849 4.320 0.000 0.000 0.249 569 K C -0.297 176.224 176.600 -0.131 0.000 0.995 569 K CA -0.441 55.812 56.287 -0.057 0.000 0.914 569 K CB 0.928 33.351 32.500 -0.129 0.000 1.057 569 K HN 0.276 nan 8.250 nan 0.000 0.462 570 S N 0.123 115.706 115.700 -0.194 0.000 2.547 570 S HA 0.415 4.885 4.470 0.000 0.000 0.270 570 S C -1.410 173.054 174.600 -0.227 0.000 1.150 570 S CA -1.049 57.047 58.200 -0.172 0.000 0.850 570 S CB 0.943 64.079 63.200 -0.107 0.000 1.118 570 S HN 0.582 nan 8.310 nan 0.000 0.461 571 c N 3.199 121.688 118.600 -0.184 0.000 2.316 571 c HA 0.848 5.418 4.570 0.000 0.000 0.324 571 c C 0.898 174.912 174.090 -0.127 0.000 1.226 571 c CA -0.341 55.877 56.329 -0.185 0.000 1.450 571 c CB -0.011 42.390 42.510 -0.182 0.000 2.123 571 c HN 1.010 nan 8.230 nan 0.000 0.454 572 S N 0.000 115.631 115.700 -0.116 0.000 2.498 572 S HA 0.000 4.470 4.470 0.000 0.000 0.327 572 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 572 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 572 S HN 0.000 nan 8.310 nan 0.000 0.517