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 3c2g_1_A DATA FIRST_RESID 181 DATA SEQUENCE NITQAAEQAI RLWFNTPDPX QRLHXAKTIR TWIRQDKFAQ VDQANXPNCV DATA SEQUENCE QQILNIIYDG LKPQPVQLPI SYYAQLWYNL LDILRRFTFL PIISPYIHQV DATA SEQUENCE VQXFCPRENG PQDFRELICN LISLNWQKDP HXKHCANQVF QIFNCIIXGV DATA SEQUENCE KNEKLRTEFA QHLKFEKLVG TLSEYFNPQV HPGXINPAIF IIFRFIISKD DATA SEQUENCE TRLKDYFIWN NNPHDQPPPP TGLIIKLNAV XIGSYRLIAG QNPETLPQNP DATA SEQUENCE ELAHLIQVII RTFDLLGLLL HDSDAIDGFV RSDGVGAITT VVQYPNNDLI DATA SEQUENCE RAGCKLLLQV SDAKALAKTP LENILPFLLR LIEIHPDDEV IYSGTGFLSN DATA SEQUENCE VVAHKQHVKD IAIRSNAIFL LHTIISKYPR LDELTDAPKR NRVCEIICNC DATA SEQUENCE LRTLNNFLXX WIPTPNGETK TAGPNEKQQV CKFIEIDILK KLXSCLSCEX DATA SEQUENCE XDTPGLLELR STILRSFILL LRTPFVPKDG VLNVIDENRK ENLIGHICAA DATA SEQUENCE YSWVFRQPNN TRTQSTKQQL VERTISLLLV LXEQCGAEKE VAQYSYSIDC DATA SEQUENCE PLNLLNGNQV KPTFIHNVLV VCDKILEHCP TRADIWTIDR PXLEGLTNHR DATA SEQUENCE NSDIAKAANS LLSRFPEN 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 181 N HA 0.000 nan 4.740 nan 0.000 0.220 181 N C 0.000 175.509 175.510 -0.001 0.000 1.280 181 N CA 0.000 53.055 53.050 0.008 0.000 0.885 181 N CB 0.000 38.495 38.487 0.014 0.000 1.341 182 I N -1.043 119.542 120.570 0.026 0.000 2.208 182 I HA -0.129 4.041 4.170 0.000 0.000 0.245 182 I C 2.032 178.115 176.117 -0.057 0.000 1.097 182 I CA 1.730 63.052 61.300 0.038 0.000 1.363 182 I CB -1.454 36.624 38.000 0.131 0.000 1.051 182 I HN 0.633 nan 8.210 nan 0.000 0.413 183 T N 0.293 114.824 114.554 -0.038 0.000 2.708 183 T HA -0.217 4.133 4.350 0.000 0.000 0.266 183 T C 2.253 176.754 174.700 -0.331 0.000 1.037 183 T CA 2.403 64.363 62.100 -0.234 0.000 1.146 183 T CB -0.777 68.096 68.868 0.008 0.000 0.865 183 T HN 0.666 nan 8.240 nan 0.000 0.435 184 Q N 0.724 120.424 119.800 -0.165 0.000 2.119 184 Q HA 0.270 4.610 4.340 0.000 0.000 0.201 184 Q C 2.538 178.451 176.000 -0.146 0.000 0.972 184 Q CA 1.686 57.406 55.803 -0.139 0.000 0.847 184 Q CB -1.164 27.532 28.738 -0.070 0.000 0.903 184 Q HN 0.688 nan 8.270 nan 0.000 0.433 185 A N 0.781 123.525 122.820 -0.125 0.000 1.898 185 A HA 0.307 4.627 4.320 0.000 0.000 0.216 185 A C 2.726 180.227 177.584 -0.138 0.000 1.181 185 A CA 1.945 53.931 52.037 -0.085 0.000 0.620 185 A CB -0.771 18.209 19.000 -0.033 0.000 0.819 185 A HN 1.082 nan 8.150 nan 0.000 0.442 186 A N -0.421 122.238 122.820 -0.269 0.000 1.933 186 A HA -0.136 4.184 4.320 0.000 0.000 0.218 186 A C 1.974 179.323 177.584 -0.392 0.000 1.175 186 A CA 2.110 53.922 52.037 -0.375 0.000 0.628 186 A CB -0.387 18.166 19.000 -0.745 0.000 0.814 186 A HN 0.466 nan 8.150 nan 0.000 0.444 187 E N -0.268 119.680 120.200 -0.420 0.000 2.152 187 E HA -0.140 4.211 4.350 0.000 0.000 0.192 187 E C 2.079 178.596 176.600 -0.138 0.000 0.983 187 E CA 1.235 57.459 56.400 -0.294 0.000 0.818 187 E CB -0.326 29.209 29.700 -0.276 0.000 0.758 187 E HN 0.688 nan 8.360 nan 0.000 0.467 188 Q N -0.412 119.325 119.800 -0.105 0.000 2.046 188 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 188 Q C 2.038 178.039 176.000 0.001 0.000 0.975 188 Q CA 1.520 57.300 55.803 -0.038 0.000 0.836 188 Q CB -0.214 28.508 28.738 -0.026 0.000 0.896 188 Q HN 0.337 nan 8.270 nan 0.000 0.428 189 A N 0.909 123.730 122.820 0.002 0.000 1.892 189 A HA -0.228 4.093 4.320 0.000 0.000 0.218 189 A C 1.995 179.648 177.584 0.115 0.000 1.188 189 A CA 1.641 53.722 52.037 0.073 0.000 0.631 189 A CB -0.799 18.237 19.000 0.059 0.000 0.822 189 A HN 0.460 nan 8.150 nan 0.000 0.447 190 I N -1.164 119.423 120.570 0.028 0.000 2.179 190 I HA -0.244 3.926 4.170 0.000 0.000 0.242 190 I C 2.720 178.907 176.117 0.117 0.000 1.088 190 I CA 1.756 63.084 61.300 0.046 0.000 1.357 190 I CB -0.286 37.695 38.000 -0.032 0.000 1.051 190 I HN 0.400 nan 8.210 nan 0.000 0.409 191 R N 0.697 121.239 120.500 0.071 0.000 2.096 191 R HA -0.174 4.166 4.340 0.000 0.000 0.235 191 R C 1.909 178.287 176.300 0.130 0.000 1.127 191 R CA 1.565 57.718 56.100 0.088 0.000 0.968 191 R CB -0.022 30.299 30.300 0.034 0.000 0.861 191 R HN 0.212 nan 8.270 nan 0.000 0.440 192 L N 0.119 121.412 121.223 0.117 0.000 2.554 192 L HA 0.007 4.347 4.340 0.000 0.000 0.225 192 L C 1.658 178.592 176.870 0.108 0.000 1.104 192 L CA 0.456 55.354 54.840 0.096 0.000 0.866 192 L CB -0.640 41.445 42.059 0.044 0.000 1.047 192 L HN 0.340 nan 8.230 nan 0.000 0.468 193 W N 0.259 121.535 121.300 -0.040 0.000 2.302 193 W HA -0.335 4.324 4.660 -0.001 0.000 0.320 193 W C 1.787 178.185 176.519 -0.201 0.000 1.241 193 W CA 1.867 59.105 57.345 -0.179 0.000 1.264 193 W CB -0.565 28.681 29.460 -0.357 0.000 1.154 193 W HN 0.183 nan 8.180 nan 0.000 0.483 194 F N 0.829 120.902 119.950 0.205 0.000 2.502 194 F HA -0.077 4.451 4.527 0.001 0.000 0.298 194 F C 1.789 177.580 175.800 -0.016 0.000 1.111 194 F CA 1.127 59.194 58.000 0.112 0.000 1.445 194 F CB -0.715 38.389 39.000 0.173 0.000 1.081 194 F HN -0.133 nan 8.300 nan 0.000 0.558 195 N N -0.777 117.988 118.700 0.107 0.000 2.214 195 N HA 0.071 4.811 4.740 0.000 0.000 0.214 195 N C -0.306 175.173 175.510 -0.052 0.000 1.132 195 N CA 0.344 53.413 53.050 0.033 0.000 0.856 195 N CB 0.367 38.884 38.487 0.051 0.000 1.020 195 N HN -0.018 nan 8.380 nan 0.000 0.509 196 T N 1.632 116.099 114.554 -0.145 0.000 3.253 196 T HA 0.220 4.571 4.350 0.000 0.000 0.391 196 T C -1.841 172.684 174.700 -0.292 0.000 1.527 196 T CA -1.155 60.826 62.100 -0.198 0.000 1.268 196 T CB 2.088 70.832 68.868 -0.206 0.000 1.126 196 T HN 0.044 nan 8.240 nan 0.000 0.620 197 P HA 0.044 nan 4.420 nan 0.000 0.236 197 P C 0.180 177.365 177.300 -0.191 0.000 1.177 197 P CA 0.141 63.123 63.100 -0.197 0.000 0.773 197 P CB 0.084 31.717 31.700 -0.111 0.000 0.878 198 D N 1.796 122.087 120.400 -0.180 0.000 2.434 198 D HA 0.085 4.726 4.640 0.000 0.000 0.252 198 D C -1.922 174.271 176.300 -0.180 0.000 1.185 198 D CA -1.625 52.277 54.000 -0.163 0.000 0.886 198 D CB 0.326 41.045 40.800 -0.135 0.000 1.148 198 D HN 0.066 nan 8.370 nan 0.000 0.483 202 R N 0.285 120.733 120.500 -0.087 0.000 2.081 202 R HA 0.009 4.349 4.340 0.000 0.000 0.235 202 R C 2.278 178.661 176.300 0.139 0.000 1.131 202 R CA 1.597 57.603 56.100 -0.156 0.000 0.960 202 R CB -0.241 29.864 30.300 -0.326 0.000 0.856 202 R HN 0.463 nan 8.270 nan 0.000 0.436 203 L N 0.743 122.059 121.223 0.154 0.000 2.017 203 L HA -0.126 4.214 4.340 0.000 0.000 0.208 203 L C 1.397 178.345 176.870 0.131 0.000 1.073 203 L CA 1.692 56.608 54.840 0.126 0.000 0.745 203 L CB -0.825 41.304 42.059 0.117 0.000 0.894 203 L HN 0.124 nan 8.230 nan 0.000 0.432 207 K N 0.534 120.926 120.400 -0.013 0.000 2.044 207 K HA -0.121 4.199 4.320 0.000 0.000 0.210 207 K C 1.921 178.481 176.600 -0.066 0.000 1.049 207 K CA 2.090 58.348 56.287 -0.047 0.000 0.927 207 K CB -0.375 32.074 32.500 -0.085 0.000 0.713 207 K HN 0.556 nan 8.250 nan 0.000 0.443 208 T N 1.786 116.265 114.554 -0.126 0.000 2.622 208 T HA -0.146 4.204 4.350 0.000 0.000 0.266 208 T C 1.962 176.671 174.700 0.014 0.000 1.047 208 T CA 1.470 63.512 62.100 -0.096 0.000 1.159 208 T CB -0.294 68.490 68.868 -0.141 0.000 0.863 208 T HN 0.142 nan 8.240 nan 0.000 0.422 209 I N 0.639 121.226 120.570 0.028 0.000 2.208 209 I HA -0.207 3.963 4.170 0.000 0.000 0.245 209 I C 2.828 179.019 176.117 0.123 0.000 1.097 209 I CA 1.343 62.707 61.300 0.106 0.000 1.363 209 I CB -0.377 37.650 38.000 0.045 0.000 1.051 209 I HN 0.145 nan 8.210 nan 0.000 0.413 210 R N 0.556 121.076 120.500 0.034 0.000 2.073 210 R HA -0.159 4.182 4.340 0.000 0.000 0.234 210 R C 2.297 178.604 176.300 0.011 0.000 1.134 210 R CA 2.142 58.242 56.100 -0.001 0.000 0.952 210 R CB -0.330 29.960 30.300 -0.017 0.000 0.850 210 R HN 0.267 nan 8.270 nan 0.000 0.433 211 T N 0.107 114.679 114.554 0.031 0.000 2.684 211 T HA -0.220 4.130 4.350 0.000 0.000 0.267 211 T C 1.108 175.845 174.700 0.061 0.000 1.036 211 T CA 1.563 63.684 62.100 0.034 0.000 1.148 211 T CB -0.511 68.374 68.868 0.029 0.000 0.863 211 T HN 0.537 nan 8.240 nan 0.000 0.436 212 W N 1.822 123.062 121.300 -0.099 0.000 2.318 212 W HA -0.112 4.547 4.660 -0.000 0.000 0.313 212 W C 1.789 178.201 176.519 -0.179 0.000 1.221 212 W CA 0.780 58.047 57.345 -0.130 0.000 1.266 212 W CB -0.731 28.640 29.460 -0.147 0.000 1.150 212 W HN 0.222 nan 8.180 nan 0.000 0.496 213 I N 0.523 120.874 120.570 -0.364 0.000 2.179 213 I HA -0.327 3.843 4.170 0.000 0.000 0.242 213 I C 2.771 178.697 176.117 -0.318 0.000 1.088 213 I CA 1.565 62.514 61.300 -0.585 0.000 1.357 213 I CB -0.725 37.106 38.000 -0.280 0.000 1.051 213 I HN -0.082 nan 8.210 nan 0.000 0.409 214 R N 0.230 120.640 120.500 -0.151 0.000 2.103 214 R HA -0.257 4.083 4.340 0.000 0.000 0.242 214 R C 2.242 178.490 176.300 -0.087 0.000 1.142 214 R CA 1.827 57.882 56.100 -0.075 0.000 0.960 214 R CB -0.433 29.852 30.300 -0.025 0.000 0.858 214 R HN 0.558 nan 8.270 nan 0.000 0.439 215 Q N -0.012 119.717 119.800 -0.118 0.000 2.107 215 Q HA -0.103 4.237 4.340 0.000 0.000 0.195 215 Q C 1.832 177.752 176.000 -0.134 0.000 0.964 215 Q CA 1.561 57.312 55.803 -0.087 0.000 0.833 215 Q CB 0.145 28.860 28.738 -0.037 0.000 0.910 215 Q HN 0.431 nan 8.270 nan 0.000 0.465 216 D N 0.416 120.655 120.400 -0.269 0.000 2.213 216 D HA 0.008 4.648 4.640 0.000 0.000 0.205 216 D C 0.538 176.664 176.300 -0.291 0.000 0.961 216 D CA 0.749 54.575 54.000 -0.290 0.000 0.853 216 D CB -0.169 40.378 40.800 -0.421 0.000 0.967 216 D HN 0.367 nan 8.370 nan 0.000 0.496 217 K N -2.460 117.712 120.400 -0.380 0.000 3.129 217 K HA -0.203 4.117 4.320 0.000 0.000 0.273 217 K C -0.100 176.480 176.600 -0.032 0.000 1.123 217 K CA 0.462 56.648 56.287 -0.170 0.000 0.800 217 K CB -2.242 30.229 32.500 -0.049 0.000 1.238 217 K HN 0.542 nan 8.250 nan 0.000 0.492 218 F N -4.063 115.635 119.950 -0.421 0.000 2.871 218 F HA -0.367 4.160 4.527 0.001 0.000 0.326 218 F C 1.779 177.497 175.800 -0.137 0.000 0.675 218 F CA 0.781 58.595 58.000 -0.310 0.000 1.188 218 F CB -1.879 36.965 39.000 -0.260 0.000 1.567 218 F HN 0.378 nan 8.300 nan 0.000 0.325 219 A N -0.578 122.245 122.820 0.004 0.000 1.972 219 A HA -0.180 4.140 4.320 0.000 0.000 0.219 219 A C 2.070 179.683 177.584 0.050 0.000 1.169 219 A CA 1.685 53.739 52.037 0.029 0.000 0.635 219 A CB -0.248 18.754 19.000 0.004 0.000 0.810 219 A HN 0.433 nan 8.150 nan 0.000 0.446 220 Q N -0.357 119.480 119.800 0.063 0.000 2.403 220 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 220 Q C 0.064 176.132 176.000 0.113 0.000 0.932 220 Q CA 0.208 56.064 55.803 0.089 0.000 0.945 220 Q CB -0.207 28.596 28.738 0.108 0.000 1.045 220 Q HN 0.403 nan 8.270 nan 0.000 0.511 221 V N 2.438 122.436 119.914 0.140 0.000 2.461 221 V HA 0.049 4.169 4.120 0.000 0.000 0.275 221 V C 0.465 176.615 176.094 0.092 0.000 1.047 221 V CA -0.823 61.567 62.300 0.150 0.000 0.955 221 V CB 1.175 33.140 31.823 0.237 0.000 0.988 221 V HN 0.101 nan 8.190 nan 0.000 0.471 222 D N 3.692 124.134 120.400 0.070 0.000 2.487 222 D HA -0.060 4.580 4.640 0.000 0.000 0.243 222 D C 1.133 177.456 176.300 0.038 0.000 1.154 222 D CA 0.493 54.522 54.000 0.048 0.000 0.876 222 D CB 0.993 41.816 40.800 0.039 0.000 1.161 222 D HN 0.744 nan 8.370 nan 0.000 0.478 223 Q N 3.440 123.265 119.800 0.042 0.000 2.133 223 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 223 Q C 1.591 177.624 176.000 0.055 0.000 0.991 223 Q CA 2.004 57.840 55.803 0.055 0.000 0.867 223 Q CB -0.036 28.739 28.738 0.063 0.000 0.911 223 Q HN 0.632 nan 8.270 nan 0.000 0.417 224 A N 0.472 123.317 122.820 0.042 0.000 2.121 224 A HA -0.071 4.249 4.320 0.000 0.000 0.218 224 A C 0.755 178.348 177.584 0.015 0.000 1.154 224 A CA 0.543 52.603 52.037 0.038 0.000 0.679 224 A CB -0.159 18.860 19.000 0.031 0.000 0.795 224 A HN 0.343 nan 8.150 nan 0.000 0.458 228 N N 0.492 119.119 118.700 -0.122 0.000 2.416 228 N HA -0.077 4.664 4.740 0.000 0.000 0.177 228 N C 1.593 177.074 175.510 -0.048 0.000 1.036 228 N CA 1.057 54.066 53.050 -0.068 0.000 0.901 228 N CB -0.527 37.943 38.487 -0.029 0.000 0.976 228 N HN 0.340 nan 8.380 nan 0.000 0.444 229 C N 0.966 120.228 119.300 -0.062 0.000 2.413 229 C HA -0.019 4.442 4.460 0.000 0.000 0.276 229 C C 2.781 177.789 174.990 0.030 0.000 1.236 229 C CA 0.642 59.679 59.018 0.032 0.000 1.735 229 C CB -1.142 26.644 27.740 0.078 0.000 2.031 229 C HN 0.295 nan 8.230 nan 0.000 0.474 230 V N 0.615 120.418 119.914 -0.185 0.000 2.295 230 V HA -0.204 3.916 4.120 0.000 0.000 0.246 230 V C 2.631 178.695 176.094 -0.050 0.000 1.049 230 V CA 2.364 64.523 62.300 -0.235 0.000 1.024 230 V CB -1.014 30.471 31.823 -0.564 0.000 0.648 230 V HN 0.581 nan 8.190 nan 0.000 0.447 231 Q N 0.058 119.808 119.800 -0.082 0.000 2.096 231 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 231 Q C 2.248 178.259 176.000 0.019 0.000 0.982 231 Q CA 1.955 57.735 55.803 -0.039 0.000 0.850 231 Q CB -0.386 28.322 28.738 -0.049 0.000 0.901 231 Q HN 0.693 nan 8.270 nan 0.000 0.422 232 Q N -0.656 119.170 119.800 0.044 0.000 2.061 232 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 232 Q C 2.004 178.051 176.000 0.078 0.000 0.984 232 Q CA 1.580 57.433 55.803 0.082 0.000 0.846 232 Q CB -0.199 28.592 28.738 0.089 0.000 0.902 232 Q HN 0.443 nan 8.270 nan 0.000 0.421 233 I N 0.684 121.327 120.570 0.121 0.000 2.179 233 I HA -0.266 3.904 4.170 0.000 0.000 0.242 233 I C 2.358 178.484 176.117 0.015 0.000 1.088 233 I CA 1.284 62.648 61.300 0.106 0.000 1.357 233 I CB -0.921 37.291 38.000 0.353 0.000 1.051 233 I HN 0.280 nan 8.210 nan 0.000 0.409 234 L N 0.682 121.952 121.223 0.077 0.000 2.042 234 L HA -0.232 4.108 4.340 0.000 0.000 0.210 234 L C 2.301 179.150 176.870 -0.034 0.000 1.076 234 L CA 1.355 56.183 54.840 -0.021 0.000 0.749 234 L CB -0.723 41.305 42.059 -0.051 0.000 0.893 234 L HN 0.304 nan 8.230 nan 0.000 0.432 235 N N 0.077 118.794 118.700 0.028 0.000 2.309 235 N HA -0.094 4.646 4.740 0.000 0.000 0.182 235 N C 1.828 177.406 175.510 0.113 0.000 1.018 235 N CA 1.126 54.257 53.050 0.134 0.000 0.876 235 N CB -0.089 38.504 38.487 0.177 0.000 0.972 235 N HN 0.346 nan 8.380 nan 0.000 0.434 236 I N 0.380 120.871 120.570 -0.132 0.000 2.233 236 I HA -0.148 4.023 4.170 0.000 0.000 0.243 236 I C 1.899 177.739 176.117 -0.462 0.000 1.093 236 I CA 0.558 61.488 61.300 -0.617 0.000 1.380 236 I CB -0.125 37.291 38.000 -0.974 0.000 1.067 236 I HN 0.007 nan 8.210 nan 0.000 0.413 237 I N 0.129 120.542 120.570 -0.261 0.000 2.113 237 I HA -0.396 3.774 4.170 0.000 0.000 0.242 237 I C 2.672 178.829 176.117 0.066 0.000 1.064 237 I CA 1.786 63.010 61.300 -0.126 0.000 1.320 237 I CB -0.587 37.343 38.000 -0.116 0.000 1.028 237 I HN 0.252 nan 8.210 nan 0.000 0.406 238 Y N 1.726 122.014 120.300 -0.020 0.000 2.097 238 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 238 Y C 2.227 178.184 175.900 0.096 0.000 1.152 238 Y CA 2.021 60.180 58.100 0.098 0.000 1.136 238 Y CB -0.966 37.518 38.460 0.040 0.000 0.975 238 Y HN 0.309 nan 8.280 nan 0.000 0.498 239 D N -0.908 119.518 120.400 0.042 0.000 2.123 239 D HA -0.140 4.501 4.640 0.000 0.000 0.196 239 D C 2.421 178.854 176.300 0.222 0.000 0.992 239 D CA 1.807 55.847 54.000 0.068 0.000 0.833 239 D CB -0.740 40.204 40.800 0.240 0.000 0.954 239 D HN 0.469 nan 8.370 nan 0.000 0.455 240 G N -0.079 108.875 108.800 0.258 0.000 2.448 240 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 240 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 240 G C 1.584 176.737 174.900 0.422 0.000 1.127 240 G CA 0.478 45.844 45.100 0.445 0.000 0.766 240 G HN 0.345 nan 8.290 nan 0.000 0.552 241 L N -0.329 120.984 121.223 0.151 0.000 2.395 241 L HA 0.142 4.483 4.340 0.000 0.000 0.218 241 L C 1.208 178.065 176.870 -0.020 0.000 1.130 241 L CA 0.206 54.940 54.840 -0.178 0.000 0.826 241 L CB -0.108 41.706 42.059 -0.408 0.000 0.941 241 L HN 0.060 nan 8.230 nan 0.000 0.451 242 K N 1.585 122.047 120.400 0.103 0.000 2.355 242 K HA 0.123 4.444 4.320 0.000 0.000 0.270 242 K C -2.095 174.634 176.600 0.215 0.000 1.003 242 K CA -1.632 54.714 56.287 0.097 0.000 0.957 242 K CB 0.114 32.636 32.500 0.037 0.000 0.939 242 K HN -0.130 nan 8.250 nan 0.000 0.482 243 P HA -0.023 nan 4.420 nan 0.000 0.271 243 P C -1.149 176.282 177.300 0.219 0.000 1.216 243 P CA 0.112 63.325 63.100 0.189 0.000 0.771 243 P CB 0.610 32.375 31.700 0.109 0.000 0.864 244 Q N 4.162 124.148 119.800 0.309 0.000 2.290 244 Q HA 0.212 4.552 4.340 0.000 0.000 0.259 244 Q C -1.309 174.785 176.000 0.158 0.000 0.941 244 Q CA -1.819 54.109 55.803 0.209 0.000 0.912 244 Q CB 1.012 29.868 28.738 0.195 0.000 1.244 244 Q HN 0.380 nan 8.270 nan 0.000 0.441 245 P HA -0.150 nan 4.420 nan 0.000 0.217 245 P C 0.507 177.838 177.300 0.052 0.000 1.151 245 P CA 0.975 64.115 63.100 0.067 0.000 0.849 245 P CB -0.256 31.469 31.700 0.041 0.000 0.787 246 V N -0.675 119.254 119.914 0.026 0.000 2.540 246 V HA 0.102 4.222 4.120 0.000 0.000 0.297 246 V C 0.561 176.661 176.094 0.011 0.000 1.024 246 V CA -0.701 61.594 62.300 -0.008 0.000 1.105 246 V CB -0.871 30.913 31.823 -0.065 0.000 0.938 246 V HN -0.055 nan 8.190 nan 0.000 0.482 247 Q N 4.286 124.094 119.800 0.013 0.000 2.311 247 Q HA 0.558 4.898 4.340 0.000 0.000 0.272 247 Q C -0.939 175.049 176.000 -0.020 0.000 1.012 247 Q CA 0.482 56.309 55.803 0.040 0.000 0.891 247 Q CB 0.749 29.509 28.738 0.038 0.000 1.201 247 Q HN 0.848 nan 8.270 nan 0.000 0.391 248 L N 5.745 126.978 121.223 0.018 0.000 2.409 248 L HA 0.635 4.975 4.340 0.000 0.000 0.262 248 L C -2.138 174.729 176.870 -0.005 0.000 0.992 248 L CA -2.241 52.520 54.840 -0.131 0.000 0.817 248 L CB 2.326 44.103 42.059 -0.470 0.000 1.350 248 L HN 0.699 nan 8.230 nan 0.000 0.411 249 P HA 0.214 nan 4.420 nan 0.000 0.272 249 P C 0.824 178.152 177.300 0.047 0.000 1.223 249 P CA -0.244 62.863 63.100 0.012 0.000 0.784 249 P CB 1.211 32.890 31.700 -0.035 0.000 0.923 250 I N 0.696 121.316 120.570 0.084 0.000 2.264 250 I HA -0.294 3.877 4.170 0.000 0.000 0.248 250 I C 2.342 178.393 176.117 -0.110 0.000 1.111 250 I CA 1.701 63.043 61.300 0.069 0.000 1.382 250 I CB -0.600 37.488 38.000 0.148 0.000 1.060 250 I HN 0.338 nan 8.210 nan 0.000 0.418 251 S N 0.154 115.714 115.700 -0.233 0.000 2.374 251 S HA -0.291 4.180 4.470 0.000 0.000 0.227 251 S C 1.925 176.340 174.600 -0.310 0.000 1.037 251 S CA 1.625 59.534 58.200 -0.485 0.000 1.024 251 S CB -0.778 62.151 63.200 -0.452 0.000 0.861 251 S HN 0.528 nan 8.310 nan 0.000 0.456 252 Y N 1.462 121.559 120.300 -0.338 0.000 2.133 252 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 252 Y C 2.154 177.775 175.900 -0.465 0.000 1.134 252 Y CA 1.267 59.135 58.100 -0.387 0.000 1.133 252 Y CB -0.750 37.430 38.460 -0.468 0.000 0.987 252 Y HN 0.144 nan 8.280 nan 0.000 0.502 253 Y N 0.113 120.053 120.300 -0.600 0.000 2.224 253 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 253 Y C 2.714 177.931 175.900 -1.138 0.000 1.146 253 Y CA 1.304 58.696 58.100 -1.180 0.000 1.182 253 Y CB -1.185 36.465 38.460 -1.351 0.000 0.983 253 Y HN 0.280 nan 8.280 nan 0.000 0.524 254 A N -0.431 122.110 122.820 -0.466 0.000 1.933 254 A HA -0.272 4.048 4.320 0.000 0.000 0.218 254 A C 2.207 179.722 177.584 -0.114 0.000 1.175 254 A CA 1.901 53.825 52.037 -0.187 0.000 0.628 254 A CB -0.690 18.282 19.000 -0.047 0.000 0.814 254 A HN 0.542 nan 8.150 nan 0.000 0.444 255 Q N -1.146 118.503 119.800 -0.251 0.000 2.083 255 Q HA -0.102 4.239 4.340 0.000 0.000 0.198 255 Q C 2.039 177.949 176.000 -0.151 0.000 0.969 255 Q CA 1.339 57.036 55.803 -0.177 0.000 0.838 255 Q CB -0.181 28.423 28.738 -0.223 0.000 0.900 255 Q HN 0.576 nan 8.270 nan 0.000 0.436 256 L N -0.014 120.983 121.223 -0.378 0.000 1.976 256 L HA -0.178 4.162 4.340 0.000 0.000 0.209 256 L C 1.822 178.741 176.870 0.082 0.000 1.071 256 L CA 1.821 56.523 54.840 -0.231 0.000 0.746 256 L CB -0.812 40.970 42.059 -0.461 0.000 0.890 256 L HN 0.369 nan 8.230 nan 0.000 0.432 257 W N -0.993 120.283 121.300 -0.039 0.000 2.363 257 W HA -0.228 4.433 4.660 0.002 0.000 0.296 257 W C 2.704 179.217 176.519 -0.011 0.000 1.212 257 W CA 1.141 58.473 57.345 -0.022 0.000 1.260 257 W CB -1.622 27.817 29.460 -0.035 0.000 1.131 257 W HN 0.346 nan 8.180 nan 0.000 0.530 258 Y N 1.791 122.171 120.300 0.134 0.000 2.207 258 Y HA -0.270 4.282 4.550 0.004 0.000 0.287 258 Y C 2.267 178.189 175.900 0.036 0.000 1.156 258 Y CA 2.216 60.359 58.100 0.073 0.000 1.182 258 Y CB -0.694 37.790 38.460 0.040 0.000 0.979 258 Y HN -0.084 nan 8.280 nan 0.000 0.521 259 N N 0.063 118.832 118.700 0.116 0.000 2.080 259 N HA -0.170 4.570 4.740 0.000 0.000 0.189 259 N C 1.851 177.315 175.510 -0.076 0.000 1.036 259 N CA 1.778 54.839 53.050 0.018 0.000 0.846 259 N CB -0.330 38.189 38.487 0.054 0.000 1.015 259 N HN 0.372 nan 8.380 nan 0.000 0.423 260 L N 1.190 122.392 121.223 -0.034 0.000 2.046 260 L HA -0.120 4.220 4.340 0.000 0.000 0.208 260 L C 2.329 179.106 176.870 -0.154 0.000 1.077 260 L CA 0.856 55.639 54.840 -0.094 0.000 0.747 260 L CB -0.481 41.562 42.059 -0.026 0.000 0.896 260 L HN 0.127 nan 8.230 nan 0.000 0.432 261 L N -0.437 120.706 121.223 -0.134 0.000 2.141 261 L HA -0.193 4.147 4.340 0.000 0.000 0.209 261 L C 2.106 178.842 176.870 -0.224 0.000 1.094 261 L CA 1.072 55.809 54.840 -0.171 0.000 0.763 261 L CB -0.478 41.497 42.059 -0.140 0.000 0.908 261 L HN 0.268 nan 8.230 nan 0.000 0.437 262 D N 0.387 120.609 120.400 -0.297 0.000 2.149 262 D HA -0.146 4.494 4.640 0.000 0.000 0.201 262 D C 2.183 178.353 176.300 -0.217 0.000 0.972 262 D CA 0.939 54.771 54.000 -0.279 0.000 0.835 262 D CB 0.140 40.729 40.800 -0.351 0.000 0.966 262 D HN 0.207 nan 8.370 nan 0.000 0.476 263 I N -0.054 120.359 120.570 -0.262 0.000 2.142 263 I HA -0.203 3.967 4.170 0.000 0.000 0.240 263 I C 2.233 178.010 176.117 -0.566 0.000 1.078 263 I CA 0.512 61.581 61.300 -0.384 0.000 1.343 263 I CB -0.272 37.476 38.000 -0.420 0.000 1.046 263 I HN 0.154 nan 8.210 nan 0.000 0.405 264 L N 1.127 122.068 121.223 -0.469 0.000 2.013 264 L HA -0.253 4.087 4.340 0.000 0.000 0.212 264 L C 2.627 179.387 176.870 -0.184 0.000 1.073 264 L CA 1.881 56.500 54.840 -0.368 0.000 0.753 264 L CB -0.754 41.192 42.059 -0.189 0.000 0.890 264 L HN 0.132 nan 8.230 nan 0.000 0.432 265 R N -0.689 119.732 120.500 -0.132 0.000 2.083 265 R HA -0.190 4.150 4.340 0.000 0.000 0.237 265 R C 2.439 178.696 176.300 -0.072 0.000 1.137 265 R CA 1.846 57.938 56.100 -0.014 0.000 0.951 265 R CB -0.204 30.125 30.300 0.048 0.000 0.851 265 R HN 0.370 nan 8.270 nan 0.000 0.434 266 R N -0.714 119.656 120.500 -0.218 0.000 2.096 266 R HA -0.111 4.229 4.340 0.000 0.000 0.235 266 R C 2.105 178.169 176.300 -0.394 0.000 1.127 266 R CA 1.316 57.078 56.100 -0.564 0.000 0.968 266 R CB -0.289 29.845 30.300 -0.277 0.000 0.861 266 R HN 0.205 nan 8.270 nan 0.000 0.440 267 F N 0.753 120.503 119.950 -0.334 0.000 2.333 267 F HA -0.142 4.385 4.527 0.001 0.000 0.300 267 F C 2.495 178.152 175.800 -0.238 0.000 1.083 267 F CA 1.518 59.358 58.000 -0.266 0.000 1.395 267 F CB -0.919 37.969 39.000 -0.187 0.000 1.056 267 F HN 0.124 nan 8.300 nan 0.000 0.529 268 T N -3.320 111.221 114.554 -0.023 0.000 3.065 268 T HA -0.023 4.328 4.350 0.000 0.000 0.252 268 T C 1.272 176.012 174.700 0.068 0.000 1.099 268 T CA 0.549 62.654 62.100 0.008 0.000 1.063 268 T CB -0.680 68.211 68.868 0.039 0.000 0.948 268 T HN 0.278 nan 8.240 nan 0.000 0.506 269 F N -0.687 119.278 119.950 0.026 0.000 2.834 269 F HA 0.594 5.121 4.527 -0.000 0.000 0.332 269 F C -0.074 175.732 175.800 0.010 0.000 1.056 269 F CA -1.321 56.686 58.000 0.012 0.000 1.178 269 F CB -0.286 38.723 39.000 0.016 0.000 1.037 269 F HN -0.111 nan 8.300 nan 0.000 0.580 270 L N 4.246 125.275 121.223 -0.324 0.000 2.513 270 L HA 0.243 4.583 4.340 0.000 0.000 0.272 270 L C -1.389 175.448 176.870 -0.054 0.000 1.187 270 L CA -1.742 53.004 54.840 -0.157 0.000 0.895 270 L CB 0.361 42.277 42.059 -0.239 0.000 1.147 270 L HN -0.116 nan 8.230 nan 0.000 0.483 271 P HA -0.166 nan 4.420 nan 0.000 0.215 271 P C 1.865 179.139 177.300 -0.044 0.000 1.153 271 P CA 1.231 64.328 63.100 -0.004 0.000 0.853 271 P CB 0.193 31.905 31.700 0.019 0.000 0.788 272 I N -1.106 119.435 120.570 -0.048 0.000 2.567 272 I HA -0.161 4.010 4.170 0.000 0.000 0.257 272 I C 1.298 177.367 176.117 -0.079 0.000 1.184 272 I CA 1.125 62.394 61.300 -0.052 0.000 1.451 272 I CB -0.013 37.964 38.000 -0.039 0.000 1.089 272 I HN -0.153 nan 8.210 nan 0.000 0.441 273 I N -0.070 120.402 120.570 -0.164 0.000 3.603 273 I HA -0.070 4.101 4.170 0.000 0.000 0.297 273 I C 2.615 178.661 176.117 -0.117 0.000 1.269 273 I CA 0.943 62.119 61.300 -0.207 0.000 1.361 273 I CB -1.158 36.553 38.000 -0.482 0.000 1.063 273 I HN 0.311 nan 8.210 nan 0.000 0.448 274 S N 2.524 118.149 115.700 -0.125 0.000 2.383 274 S HA -0.064 4.406 4.470 0.000 0.000 0.229 274 S C -0.364 174.125 174.600 -0.185 0.000 1.030 274 S CA 0.936 59.062 58.200 -0.123 0.000 1.002 274 S CB -1.805 61.347 63.200 -0.081 0.000 0.829 274 S HN 0.242 nan 8.310 nan 0.000 0.467 275 P HA 0.055 nan 4.420 nan 0.000 0.234 275 P C -0.023 176.945 177.300 -0.553 0.000 1.167 275 P CA 0.773 63.573 63.100 -0.500 0.000 0.763 275 P CB -0.320 30.931 31.700 -0.748 0.000 0.835 276 Y N -2.427 117.796 120.300 -0.128 0.000 2.555 276 Y HA 0.270 4.820 4.550 0.000 0.000 0.259 276 Y C 1.787 177.466 175.900 -0.368 0.000 1.179 276 Y CA -0.603 57.336 58.100 -0.270 0.000 1.230 276 Y CB -0.648 37.600 38.460 -0.353 0.000 1.146 276 Y HN -0.162 nan 8.280 nan 0.000 0.526 277 I N 0.769 121.276 120.570 -0.104 0.000 2.567 277 I HA -0.277 3.893 4.170 0.000 0.000 0.257 277 I C 2.431 178.499 176.117 -0.080 0.000 1.184 277 I CA 1.569 62.810 61.300 -0.098 0.000 1.451 277 I CB -0.187 37.773 38.000 -0.067 0.000 1.089 277 I HN 0.445 nan 8.210 nan 0.000 0.441 278 H N -1.270 117.775 119.070 -0.041 0.000 2.456 278 H HA -0.119 4.437 4.556 0.001 0.000 0.296 278 H C 1.966 177.296 175.328 0.004 0.000 1.079 278 H CA 1.243 57.285 56.048 -0.010 0.000 1.322 278 H CB -0.683 29.076 29.762 -0.004 0.000 1.388 278 H HN 0.450 nan 8.280 nan 0.000 0.538 279 Q N 0.769 120.295 119.800 -0.457 0.000 2.119 279 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 279 Q C 2.531 178.434 176.000 -0.162 0.000 0.972 279 Q CA 1.381 57.016 55.803 -0.280 0.000 0.847 279 Q CB 0.093 28.640 28.738 -0.318 0.000 0.903 279 Q HN 0.413 nan 8.270 nan 0.000 0.433 280 V N 0.416 120.251 119.914 -0.132 0.000 2.255 280 V HA -0.264 3.857 4.120 0.000 0.000 0.247 280 V C 2.269 178.383 176.094 0.033 0.000 1.051 280 V CA 1.667 63.927 62.300 -0.066 0.000 1.018 280 V CB -0.610 31.195 31.823 -0.029 0.000 0.641 280 V HN 0.192 nan 8.190 nan 0.000 0.445 281 V N -0.828 119.110 119.914 0.041 0.000 2.332 281 V HA -0.239 3.881 4.120 0.000 0.000 0.248 281 V C 1.540 177.822 176.094 0.315 0.000 1.055 281 V CA 1.374 63.783 62.300 0.183 0.000 1.038 281 V CB -0.657 31.236 31.823 0.118 0.000 0.651 281 V HN 0.593 nan 8.190 nan 0.000 0.450 285 C N 5.703 124.682 119.300 -0.534 0.000 2.633 285 C HA 0.328 4.788 4.460 0.000 0.000 0.415 285 C C -1.597 173.236 174.990 -0.262 0.000 1.393 285 C CA -1.156 57.471 59.018 -0.653 0.000 1.700 285 C CB -0.256 27.218 27.740 -0.443 0.000 2.541 285 C HN 0.102 nan 8.230 nan 0.000 0.603 286 P HA 0.311 nan 4.420 nan 0.000 0.276 286 P C 0.149 177.407 177.300 -0.069 0.000 1.230 286 P CA 0.282 63.308 63.100 -0.123 0.000 0.776 286 P CB 0.736 32.366 31.700 -0.118 0.000 0.888 287 R N 1.468 121.943 120.500 -0.043 0.000 2.287 287 R HA 0.308 4.648 4.340 0.000 0.000 0.197 287 R C 1.784 178.088 176.300 0.007 0.000 0.900 287 R CA 1.326 57.421 56.100 -0.008 0.000 1.052 287 R CB -1.149 29.160 30.300 0.016 0.000 1.117 287 R HN 0.574 nan 8.270 nan 0.000 0.568 288 E N -0.002 120.203 120.200 0.008 0.000 2.485 288 E HA 0.177 4.527 4.350 0.000 0.000 0.213 288 E C 0.553 177.156 176.600 0.005 0.000 0.923 288 E CA 0.223 56.632 56.400 0.016 0.000 1.054 288 E CB -0.209 29.512 29.700 0.033 0.000 1.077 288 E HN 0.657 nan 8.360 nan 0.000 0.509 289 N N -0.647 118.043 118.700 -0.017 0.000 2.735 289 N HA -0.110 4.631 4.740 0.000 0.000 0.248 289 N C 0.224 175.732 175.510 -0.004 0.000 1.083 289 N CA 0.643 53.678 53.050 -0.025 0.000 0.703 289 N CB -0.976 37.507 38.487 -0.007 0.000 1.005 289 N HN 0.766 nan 8.380 nan 0.000 0.550 290 G N -1.143 107.657 108.800 -0.001 0.000 2.827 290 G HA2 0.552 4.513 3.960 0.000 0.000 0.296 290 G HA3 0.552 4.513 3.960 0.000 0.000 0.296 290 G C -2.344 172.573 174.900 0.028 0.000 1.362 290 G CA -0.772 44.342 45.100 0.023 0.000 0.809 290 G HN -0.094 nan 8.290 nan 0.000 0.522 291 P HA 0.082 nan 4.420 nan 0.000 0.234 291 P C 1.299 178.630 177.300 0.051 0.000 1.167 291 P CA 1.625 64.755 63.100 0.051 0.000 0.763 291 P CB 0.230 31.963 31.700 0.056 0.000 0.835 292 Q N -0.313 119.523 119.800 0.061 0.000 2.392 292 Q HA 0.045 4.386 4.340 0.000 0.000 0.203 292 Q C 0.766 176.870 176.000 0.173 0.000 0.917 292 Q CA 0.443 56.301 55.803 0.092 0.000 0.939 292 Q CB -0.821 27.962 28.738 0.075 0.000 1.063 292 Q HN 0.244 nan 8.270 nan 0.000 0.516 293 D N -0.744 119.719 120.400 0.106 0.000 2.414 293 D HA 0.133 4.773 4.640 0.000 0.000 0.242 293 D C 0.674 176.993 176.300 0.032 0.000 1.129 293 D CA -0.639 53.407 54.000 0.077 0.000 0.885 293 D CB 0.503 41.274 40.800 -0.049 0.000 1.198 293 D HN 0.280 nan 8.370 nan 0.000 0.437 294 F N 2.966 122.722 119.950 -0.323 0.000 2.087 294 F HA -0.283 4.244 4.527 0.000 0.000 0.299 294 F C 2.371 177.965 175.800 -0.343 0.000 1.100 294 F CA 1.935 59.622 58.000 -0.523 0.000 1.226 294 F CB 0.103 38.507 39.000 -0.994 0.000 0.983 294 F HN 0.409 nan 8.300 nan 0.000 0.479 295 R N 0.262 120.647 120.500 -0.192 0.000 2.120 295 R HA -0.152 4.188 4.340 0.000 0.000 0.234 295 R C 1.799 178.123 176.300 0.041 0.000 1.123 295 R CA 1.930 58.010 56.100 -0.034 0.000 0.975 295 R CB -1.072 29.250 30.300 0.037 0.000 0.866 295 R HN 0.396 nan 8.270 nan 0.000 0.446 296 E N 1.184 121.363 120.200 -0.035 0.000 2.112 296 E HA -0.052 4.298 4.350 0.000 0.000 0.190 296 E C 2.248 178.846 176.600 -0.003 0.000 0.979 296 E CA 0.891 57.342 56.400 0.086 0.000 0.814 296 E CB -0.078 29.662 29.700 0.066 0.000 0.762 296 E HN 0.348 nan 8.360 nan 0.000 0.460 297 L N 1.036 122.183 121.223 -0.127 0.000 2.012 297 L HA -0.210 4.130 4.340 0.000 0.000 0.210 297 L C 2.531 179.214 176.870 -0.312 0.000 1.073 297 L CA 0.792 55.493 54.840 -0.231 0.000 0.748 297 L CB -0.411 41.474 42.059 -0.291 0.000 0.891 297 L HN 0.177 nan 8.230 nan 0.000 0.431 298 I N 0.074 120.393 120.570 -0.418 0.000 2.113 298 I HA -0.357 3.813 4.170 0.000 0.000 0.238 298 I C 2.941 179.014 176.117 -0.073 0.000 1.070 298 I CA 1.752 62.833 61.300 -0.366 0.000 1.332 298 I CB -1.077 36.629 38.000 -0.489 0.000 1.044 298 I HN 0.545 nan 8.210 nan 0.000 0.402 299 C N 1.531 120.885 119.300 0.090 0.000 2.410 299 C HA -0.174 4.286 4.460 0.000 0.000 0.281 299 C C 2.601 177.647 174.990 0.093 0.000 1.318 299 C CA 1.219 60.328 59.018 0.151 0.000 1.776 299 C CB -1.526 26.356 27.740 0.237 0.000 1.942 299 C HN 0.525 nan 8.230 nan 0.000 0.508 300 N N 0.418 119.165 118.700 0.078 0.000 2.244 300 N HA -0.054 4.687 4.740 0.000 0.000 0.183 300 N C 1.636 177.295 175.510 0.249 0.000 1.016 300 N CA 1.335 54.474 53.050 0.148 0.000 0.866 300 N CB -0.230 38.333 38.487 0.128 0.000 0.980 300 N HN 0.632 nan 8.380 nan 0.000 0.430 301 L N 1.088 122.346 121.223 0.058 0.000 2.376 301 L HA -0.030 4.310 4.340 0.000 0.000 0.219 301 L C 1.854 178.785 176.870 0.102 0.000 1.133 301 L CA 0.561 55.399 54.840 -0.005 0.000 0.816 301 L CB -0.158 41.797 42.059 -0.173 0.000 0.933 301 L HN 0.231 nan 8.230 nan 0.000 0.449 302 I N -5.014 115.600 120.570 0.074 0.000 3.904 302 I HA 0.186 4.356 4.170 0.000 0.000 0.333 302 I C 1.015 177.308 176.117 0.292 0.000 1.361 302 I CA -0.347 60.971 61.300 0.031 0.000 1.116 302 I CB 0.073 37.795 38.000 -0.464 0.000 1.028 302 I HN -0.070 nan 8.210 nan 0.000 0.398 303 S N 1.599 117.490 115.700 0.318 0.000 2.558 303 S HA 0.011 4.481 4.470 0.000 0.000 0.293 303 S C 1.061 175.742 174.600 0.134 0.000 1.292 303 S CA -0.301 58.008 58.200 0.181 0.000 1.063 303 S CB 0.704 63.923 63.200 0.032 0.000 0.831 303 S HN 0.549 nan 8.310 nan 0.000 0.499 304 L N 5.860 127.016 121.223 -0.111 0.000 2.042 304 L HA -0.162 4.178 4.340 0.000 0.000 0.210 304 L C 2.066 178.844 176.870 -0.154 0.000 1.076 304 L CA 2.694 57.324 54.840 -0.351 0.000 0.749 304 L CB -1.064 40.558 42.059 -0.728 0.000 0.893 304 L HN 0.953 nan 8.230 nan 0.000 0.432 305 N N -1.490 117.088 118.700 -0.203 0.000 2.443 305 N HA -0.268 4.472 4.740 0.000 0.000 0.184 305 N C 1.544 176.978 175.510 -0.127 0.000 1.037 305 N CA 1.744 54.668 53.050 -0.211 0.000 0.896 305 N CB -1.215 37.082 38.487 -0.317 0.000 0.959 305 N HN 0.643 nan 8.380 nan 0.000 0.442 306 W N 0.416 121.732 121.300 0.027 0.000 2.519 306 W HA 0.086 4.746 4.660 -0.000 0.000 0.266 306 W C 1.845 178.394 176.519 0.050 0.000 1.253 306 W CA -0.226 57.155 57.345 0.059 0.000 1.274 306 W CB 0.078 29.593 29.460 0.092 0.000 1.114 306 W HN 0.095 nan 8.180 nan 0.000 0.596 307 Q N 0.299 120.252 119.800 0.256 0.000 2.437 307 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 307 Q C 2.040 178.094 176.000 0.089 0.000 0.972 307 Q CA 1.529 57.436 55.803 0.172 0.000 0.903 307 Q CB -0.355 28.482 28.738 0.165 0.000 0.967 307 Q HN 0.485 nan 8.270 nan 0.000 0.486 308 K N 0.917 121.366 120.400 0.082 0.000 2.358 308 K HA 0.033 4.353 4.320 0.000 0.000 0.200 308 K C 0.089 176.727 176.600 0.062 0.000 1.030 308 K CA 0.124 56.436 56.287 0.041 0.000 1.097 308 K CB 0.303 32.811 32.500 0.012 0.000 0.862 308 K HN 0.103 nan 8.250 nan 0.000 0.534 309 D N 0.562 121.041 120.400 0.132 0.000 2.249 309 D HA 0.182 4.822 4.640 0.000 0.000 0.246 309 D C -1.949 174.373 176.300 0.036 0.000 1.114 309 D CA -1.936 52.156 54.000 0.152 0.000 0.854 309 D CB 2.143 43.162 40.800 0.365 0.000 1.132 309 D HN -0.089 nan 8.370 nan 0.000 0.461 310 P HA -0.089 nan 4.420 nan 0.000 0.216 310 P C -0.294 176.861 177.300 -0.241 0.000 1.150 310 P CA 1.309 64.276 63.100 -0.221 0.000 0.837 310 P CB 0.218 31.689 31.700 -0.382 0.000 0.786 314 H N 1.109 120.267 119.070 0.146 0.000 2.428 314 H HA 0.113 4.669 4.556 0.000 0.000 0.296 314 H C 1.852 177.344 175.328 0.273 0.000 1.062 314 H CA 1.440 57.606 56.048 0.196 0.000 1.350 314 H CB 0.063 29.900 29.762 0.126 0.000 1.403 314 H HN 0.305 nan 8.280 nan 0.000 0.533 315 C N 0.989 120.476 119.300 0.311 0.000 2.453 315 C HA -0.013 4.447 4.460 0.000 0.000 0.277 315 C C 3.182 178.241 174.990 0.115 0.000 1.262 315 C CA 0.781 59.927 59.018 0.214 0.000 1.718 315 C CB -0.972 26.868 27.740 0.166 0.000 2.031 315 C HN 0.634 nan 8.230 nan 0.000 0.480 316 A N 1.085 123.971 122.820 0.109 0.000 1.873 316 A HA -0.302 4.018 4.320 0.000 0.000 0.218 316 A C 2.091 179.788 177.584 0.187 0.000 1.193 316 A CA 2.301 54.403 52.037 0.107 0.000 0.629 316 A CB -1.075 18.065 19.000 0.232 0.000 0.826 316 A HN 0.767 nan 8.150 nan 0.000 0.447 317 N N -0.995 117.870 118.700 0.274 0.000 2.223 317 N HA -0.215 4.525 4.740 0.000 0.000 0.185 317 N C 1.964 177.633 175.510 0.266 0.000 1.016 317 N CA 1.578 54.827 53.050 0.331 0.000 0.863 317 N CB -0.121 38.524 38.487 0.263 0.000 0.983 317 N HN 0.717 nan 8.380 nan 0.000 0.429 318 Q N 0.082 119.993 119.800 0.184 0.000 2.123 318 Q HA -0.015 4.326 4.340 0.000 0.000 0.199 318 Q C 2.082 178.117 176.000 0.058 0.000 0.966 318 Q CA 0.835 56.697 55.803 0.099 0.000 0.845 318 Q CB 0.308 29.052 28.738 0.009 0.000 0.907 318 Q HN 0.172 nan 8.270 nan 0.000 0.439 319 V N 0.246 120.165 119.914 0.008 0.000 2.427 319 V HA -0.221 3.899 4.120 0.000 0.000 0.248 319 V C 1.722 177.854 176.094 0.063 0.000 1.051 319 V CA 1.462 63.725 62.300 -0.062 0.000 1.048 319 V CB -0.573 31.162 31.823 -0.148 0.000 0.666 319 V HN 0.339 nan 8.190 nan 0.000 0.456 320 F N 0.496 120.571 119.950 0.207 0.000 2.171 320 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 320 F C 2.572 178.482 175.800 0.183 0.000 1.090 320 F CA 1.584 59.715 58.000 0.218 0.000 1.293 320 F CB -0.709 38.356 39.000 0.109 0.000 1.013 320 F HN 0.166 nan 8.300 nan 0.000 0.486 321 Q N -0.234 119.744 119.800 0.298 0.000 2.167 321 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 321 Q C 2.310 178.405 176.000 0.159 0.000 0.970 321 Q CA 1.269 57.191 55.803 0.198 0.000 0.855 321 Q CB -0.210 28.618 28.738 0.151 0.000 0.911 321 Q HN 0.442 nan 8.270 nan 0.000 0.438 322 I N -0.509 120.127 120.570 0.109 0.000 2.202 322 I HA -0.242 3.928 4.170 0.000 0.000 0.242 322 I C 1.584 177.708 176.117 0.012 0.000 1.091 322 I CA 0.949 62.263 61.300 0.022 0.000 1.368 322 I CB -0.121 37.834 38.000 -0.076 0.000 1.058 322 I HN 0.128 nan 8.210 nan 0.000 0.410 323 F N 1.093 121.108 119.950 0.108 0.000 2.095 323 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 323 F C 2.407 178.234 175.800 0.045 0.000 1.104 323 F CA 2.007 60.064 58.000 0.094 0.000 1.232 323 F CB -1.016 38.043 39.000 0.098 0.000 0.987 323 F HN 0.130 nan 8.300 nan 0.000 0.475 324 N N -0.388 118.479 118.700 0.277 0.000 2.069 324 N HA -0.198 4.542 4.740 0.000 0.000 0.191 324 N C 1.876 177.441 175.510 0.093 0.000 1.031 324 N CA 1.966 55.111 53.050 0.159 0.000 0.852 324 N CB -0.561 38.018 38.487 0.152 0.000 1.018 324 N HN 0.229 nan 8.380 nan 0.000 0.423 325 C N -0.247 119.109 119.300 0.093 0.000 2.429 325 C HA 0.030 4.490 4.460 0.000 0.000 0.277 325 C C 2.582 177.579 174.990 0.012 0.000 1.262 325 C CA 0.286 59.348 59.018 0.073 0.000 1.733 325 C CB -1.174 26.643 27.740 0.128 0.000 2.010 325 C HN 0.509 nan 8.230 nan 0.000 0.483 326 I N 0.198 120.740 120.570 -0.048 0.000 2.252 326 I HA -0.099 4.072 4.170 0.000 0.000 0.245 326 I C 1.314 177.334 176.117 -0.161 0.000 1.102 326 I CA 1.059 62.252 61.300 -0.178 0.000 1.385 326 I CB -0.320 37.412 38.000 -0.447 0.000 1.064 326 I HN 0.246 nan 8.210 nan 0.000 0.414 330 V N 1.012 120.916 119.914 -0.017 0.000 2.485 330 V HA 0.495 4.615 4.120 0.000 0.000 0.287 330 V C 1.138 177.248 176.094 0.027 0.000 1.022 330 V CA 0.324 62.620 62.300 -0.007 0.000 1.067 330 V CB 1.358 33.165 31.823 -0.027 0.000 0.967 330 V HN 0.291 nan 8.190 nan 0.000 0.479 331 K N 2.910 123.322 120.400 0.020 0.000 2.202 331 K HA 0.061 4.382 4.320 0.000 0.000 0.201 331 K C 1.113 177.732 176.600 0.032 0.000 1.051 331 K CA 0.169 56.472 56.287 0.027 0.000 0.977 331 K CB 0.028 32.535 32.500 0.013 0.000 0.792 331 K HN 0.867 nan 8.250 nan 0.000 0.469 332 N N 1.918 120.631 118.700 0.021 0.000 2.411 332 N HA -0.113 4.628 4.740 0.000 0.000 0.265 332 N C 0.739 176.274 175.510 0.043 0.000 1.266 332 N CA 0.747 53.809 53.050 0.020 0.000 0.889 332 N CB 1.270 39.758 38.487 0.003 0.000 1.069 332 N HN 0.274 nan 8.380 nan 0.000 0.476 333 E N 4.042 124.264 120.200 0.038 0.000 2.152 333 E HA -0.176 4.174 4.350 0.000 0.000 0.192 333 E C 2.063 178.691 176.600 0.046 0.000 0.983 333 E CA 1.908 58.337 56.400 0.049 0.000 0.818 333 E CB -0.804 28.916 29.700 0.033 0.000 0.758 333 E HN 0.864 nan 8.360 nan 0.000 0.467 334 K N 0.103 120.521 120.400 0.030 0.000 2.097 334 K HA 0.216 4.536 4.320 0.000 0.000 0.205 334 K C 2.281 178.909 176.600 0.046 0.000 1.050 334 K CA 1.343 57.645 56.287 0.025 0.000 0.938 334 K CB -0.806 31.699 32.500 0.008 0.000 0.718 334 K HN 0.300 nan 8.250 nan 0.000 0.442 335 L N 0.905 122.163 121.223 0.059 0.000 2.027 335 L HA -0.035 4.306 4.340 0.000 0.000 0.206 335 L C 2.641 179.606 176.870 0.158 0.000 1.074 335 L CA 1.595 56.491 54.840 0.093 0.000 0.745 335 L CB -0.332 41.772 42.059 0.074 0.000 0.898 335 L HN 0.361 nan 8.230 nan 0.000 0.433 336 R N -1.337 119.270 120.500 0.178 0.000 2.112 336 R HA -0.208 4.132 4.340 0.000 0.000 0.242 336 R C 2.082 178.539 176.300 0.262 0.000 1.137 336 R CA 2.170 58.459 56.100 0.315 0.000 0.944 336 R CB -1.096 29.370 30.300 0.275 0.000 0.857 336 R HN 0.382 nan 8.270 nan 0.000 0.435 337 T N 0.871 115.484 114.554 0.099 0.000 2.665 337 T HA -0.177 4.174 4.350 0.000 0.000 0.268 337 T C 1.626 176.310 174.700 -0.027 0.000 1.035 337 T CA 1.525 63.625 62.100 0.000 0.000 1.151 337 T CB -0.168 68.692 68.868 -0.013 0.000 0.862 337 T HN 0.397 nan 8.240 nan 0.000 0.438 338 E N -0.053 120.142 120.200 -0.008 0.000 2.038 338 E HA -0.119 4.231 4.350 0.000 0.000 0.195 338 E C 1.950 178.371 176.600 -0.299 0.000 1.000 338 E CA 1.054 57.363 56.400 -0.151 0.000 0.803 338 E CB -0.270 29.409 29.700 -0.036 0.000 0.750 338 E HN 0.404 nan 8.360 nan 0.000 0.448 339 F N 1.542 121.427 119.950 -0.109 0.000 2.102 339 F HA -0.169 4.358 4.527 0.000 0.000 0.298 339 F C 2.223 178.109 175.800 0.144 0.000 1.105 339 F CA 1.279 59.309 58.000 0.050 0.000 1.239 339 F CB -0.692 38.399 39.000 0.151 0.000 0.991 339 F HN -0.060 nan 8.300 nan 0.000 0.474 340 A N -0.084 122.799 122.820 0.104 0.000 1.892 340 A HA -0.331 3.989 4.320 0.000 0.000 0.218 340 A C 2.284 179.783 177.584 -0.142 0.000 1.188 340 A CA 2.093 54.033 52.037 -0.162 0.000 0.631 340 A CB -1.213 17.504 19.000 -0.471 0.000 0.822 340 A HN 0.601 nan 8.150 nan 0.000 0.447 341 Q N -1.059 118.656 119.800 -0.142 0.000 2.084 341 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 341 Q C 1.859 177.882 176.000 0.038 0.000 0.978 341 Q CA 1.978 57.731 55.803 -0.082 0.000 0.844 341 Q CB -0.281 28.394 28.738 -0.106 0.000 0.898 341 Q HN 0.903 nan 8.270 nan 0.000 0.426 342 H N -0.337 118.778 119.070 0.075 0.000 2.422 342 H HA -0.126 4.431 4.556 0.000 0.000 0.298 342 H C 1.891 177.336 175.328 0.194 0.000 1.098 342 H CA 1.096 57.215 56.048 0.118 0.000 1.315 342 H CB 0.077 29.960 29.762 0.202 0.000 1.382 342 H HN 0.266 nan 8.280 nan 0.000 0.523 343 L N 0.416 121.759 121.223 0.201 0.000 2.418 343 L HA -0.030 4.310 4.340 0.000 0.000 0.218 343 L C 0.449 177.469 176.870 0.250 0.000 1.125 343 L CA 0.602 55.580 54.840 0.231 0.000 0.835 343 L CB 0.018 42.026 42.059 -0.085 0.000 0.953 343 L HN 0.088 nan 8.230 nan 0.000 0.454 344 K N 1.743 122.279 120.400 0.226 0.000 2.142 344 K HA 0.247 4.568 4.320 0.000 0.000 0.250 344 K C -0.908 175.855 176.600 0.272 0.000 1.148 344 K CA -0.075 56.295 56.287 0.139 0.000 1.040 344 K CB -0.172 32.356 32.500 0.047 0.000 1.569 344 K HN 0.031 nan 8.250 nan 0.000 0.361 345 F N -2.459 117.509 119.950 0.029 0.000 2.601 345 F HA 0.411 4.938 4.527 0.000 0.000 0.309 345 F C 1.109 176.939 175.800 0.050 0.000 1.089 345 F CA -1.145 56.874 58.000 0.032 0.000 0.940 345 F CB 1.019 40.047 39.000 0.048 0.000 1.273 345 F HN 0.203 nan 8.300 nan 0.000 0.450 346 E N 1.998 122.255 120.200 0.096 0.000 2.086 346 E HA -0.275 4.076 4.350 0.000 0.000 0.200 346 E C 1.823 178.406 176.600 -0.029 0.000 1.012 346 E CA 2.429 58.858 56.400 0.048 0.000 0.812 346 E CB -0.628 29.128 29.700 0.094 0.000 0.743 346 E HN 0.796 nan 8.360 nan 0.000 0.453 347 K N -0.681 119.716 120.400 -0.004 0.000 2.074 347 K HA -0.132 4.188 4.320 0.000 0.000 0.209 347 K C 2.285 178.756 176.600 -0.215 0.000 1.048 347 K CA 1.638 57.914 56.287 -0.018 0.000 0.926 347 K CB -0.284 32.327 32.500 0.185 0.000 0.713 347 K HN 0.345 nan 8.250 nan 0.000 0.444 348 L N 0.830 121.652 121.223 -0.669 0.000 2.056 348 L HA -0.116 4.225 4.340 0.000 0.000 0.207 348 L C 2.115 178.765 176.870 -0.368 0.000 1.078 348 L CA 1.498 55.961 54.840 -0.628 0.000 0.749 348 L CB -0.369 41.038 42.059 -1.087 0.000 0.901 348 L HN 0.181 nan 8.230 nan 0.000 0.433 349 V N -2.679 117.083 119.914 -0.253 0.000 2.453 349 V HA 0.063 4.183 4.120 0.000 0.000 0.247 349 V C 2.416 178.536 176.094 0.043 0.000 1.048 349 V CA 1.331 63.611 62.300 -0.033 0.000 1.049 349 V CB -2.105 29.894 31.823 0.294 0.000 0.672 349 V HN 0.390 nan 8.190 nan 0.000 0.457 350 G N 0.516 109.339 108.800 0.039 0.000 2.491 350 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 350 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 350 G C 1.590 176.494 174.900 0.007 0.000 1.180 350 G CA 1.880 47.008 45.100 0.046 0.000 0.774 350 G HN 0.479 nan 8.290 nan 0.000 0.562 351 T N 1.256 115.790 114.554 -0.032 0.000 2.684 351 T HA -0.057 4.293 4.350 0.000 0.000 0.267 351 T C 2.463 177.187 174.700 0.040 0.000 1.036 351 T CA 1.149 63.246 62.100 -0.005 0.000 1.148 351 T CB -0.240 68.623 68.868 -0.008 0.000 0.863 351 T HN 0.159 nan 8.240 nan 0.000 0.436 352 L N 0.646 121.820 121.223 -0.082 0.000 2.083 352 L HA -0.076 4.265 4.340 0.000 0.000 0.209 352 L C 2.810 179.633 176.870 -0.077 0.000 1.083 352 L CA 0.953 55.689 54.840 -0.173 0.000 0.752 352 L CB -0.516 41.165 42.059 -0.631 0.000 0.899 352 L HN 0.209 nan 8.230 nan 0.000 0.433 353 S N -0.716 115.004 115.700 0.033 0.000 2.423 353 S HA -0.201 4.270 4.470 0.000 0.000 0.231 353 S C 1.846 176.446 174.600 0.001 0.000 1.014 353 S CA 0.946 59.181 58.200 0.058 0.000 0.965 353 S CB -0.147 63.127 63.200 0.124 0.000 0.785 353 S HN 0.407 nan 8.310 nan 0.000 0.495 354 E N -0.020 120.177 120.200 -0.006 0.000 2.265 354 E HA -0.160 4.190 4.350 0.000 0.000 0.196 354 E C 0.972 177.505 176.600 -0.112 0.000 0.996 354 E CA 0.861 57.225 56.400 -0.060 0.000 0.832 354 E CB -0.090 29.544 29.700 -0.109 0.000 0.756 354 E HN 0.664 nan 8.360 nan 0.000 0.491 355 Y N -1.413 118.759 120.300 -0.214 0.000 2.571 355 Y HA -0.110 4.440 4.550 -0.000 0.000 0.294 355 Y C 0.945 176.766 175.900 -0.130 0.000 1.141 355 Y CA 0.338 58.296 58.100 -0.237 0.000 1.308 355 Y CB 0.269 38.490 38.460 -0.399 0.000 1.002 355 Y HN 0.103 nan 8.280 nan 0.000 0.551 356 F N -0.687 119.313 119.950 0.082 0.000 2.641 356 F HA 0.158 4.685 4.527 0.000 0.000 0.302 356 F C 0.327 176.118 175.800 -0.016 0.000 1.098 356 F CA -1.097 56.904 58.000 0.001 0.000 1.318 356 F CB -0.861 38.096 39.000 -0.072 0.000 1.035 356 F HN -0.147 nan 8.300 nan 0.000 0.551 357 N N 2.804 121.585 118.700 0.135 0.000 2.518 357 N HA 0.061 4.801 4.740 0.000 0.000 0.266 357 N C -1.244 174.297 175.510 0.053 0.000 1.196 357 N CA -1.334 51.755 53.050 0.064 0.000 0.947 357 N CB 0.575 39.071 38.487 0.015 0.000 1.098 357 N HN -0.052 nan 8.380 nan 0.000 0.450 358 P HA -0.178 nan 4.420 nan 0.000 0.217 358 P C 0.830 178.137 177.300 0.011 0.000 1.148 358 P CA 1.688 64.797 63.100 0.015 0.000 0.828 358 P CB 0.198 31.900 31.700 0.003 0.000 0.783 359 Q N -0.074 119.732 119.800 0.010 0.000 2.451 359 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 359 Q C 1.189 177.201 176.000 0.020 0.000 0.947 359 Q CA 0.540 56.349 55.803 0.009 0.000 0.937 359 Q CB -0.910 27.828 28.738 0.000 0.000 1.025 359 Q HN 0.175 nan 8.270 nan 0.000 0.511 360 V N 2.039 121.971 119.914 0.029 0.000 2.432 360 V HA 0.165 4.285 4.120 0.000 0.000 0.275 360 V C 0.231 176.384 176.094 0.098 0.000 1.043 360 V CA -0.996 61.335 62.300 0.052 0.000 0.925 360 V CB 1.028 32.870 31.823 0.031 0.000 0.985 360 V HN 0.695 nan 8.190 nan 0.000 0.466 361 H N 8.806 127.896 119.070 0.032 0.000 3.004 361 H HA 0.091 4.648 4.556 0.002 0.000 0.316 361 H C -1.453 173.928 175.328 0.087 0.000 1.014 361 H CA -1.443 54.634 56.048 0.047 0.000 1.454 361 H CB 1.716 31.498 29.762 0.034 0.000 1.472 361 H HN 0.427 nan 8.280 nan 0.000 0.571 362 P HA -0.054 nan 4.420 nan 0.000 0.225 362 P C 0.814 178.349 177.300 0.392 0.000 1.148 362 P CA 0.505 63.707 63.100 0.169 0.000 0.779 362 P CB 0.046 31.751 31.700 0.007 0.000 0.780 366 N N 7.173 125.737 118.700 -0.228 0.000 2.483 366 N HA 0.145 4.886 4.740 0.000 0.000 0.264 366 N C -1.704 173.672 175.510 -0.223 0.000 1.197 366 N CA -0.958 51.879 53.050 -0.356 0.000 0.927 366 N CB 1.702 39.576 38.487 -1.022 0.000 1.065 366 N HN 0.241 nan 8.380 nan 0.000 0.461 367 P HA -0.122 nan 4.420 nan 0.000 0.217 367 P C 0.798 178.171 177.300 0.122 0.000 1.148 367 P CA 1.276 64.486 63.100 0.183 0.000 0.828 367 P CB 0.115 31.890 31.700 0.125 0.000 0.783 368 A N -0.733 122.050 122.820 -0.061 0.000 2.024 368 A HA -0.206 4.114 4.320 0.000 0.000 0.220 368 A C 2.127 179.668 177.584 -0.072 0.000 1.164 368 A CA 1.365 53.396 52.037 -0.011 0.000 0.643 368 A CB -1.685 17.367 19.000 0.086 0.000 0.806 368 A HN 0.159 nan 8.150 nan 0.000 0.451 369 I N -1.671 118.720 120.570 -0.297 0.000 2.248 369 I HA -0.295 3.875 4.170 0.000 0.000 0.248 369 I C 2.134 178.139 176.117 -0.187 0.000 1.107 369 I CA 1.418 62.490 61.300 -0.380 0.000 1.373 369 I CB -0.314 37.273 38.000 -0.688 0.000 1.055 369 I HN 0.363 nan 8.210 nan 0.000 0.418 370 F N -0.055 119.948 119.950 0.090 0.000 2.128 370 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 370 F C 2.329 178.214 175.800 0.141 0.000 1.100 370 F CA 0.946 59.051 58.000 0.175 0.000 1.260 370 F CB -0.555 38.506 39.000 0.102 0.000 1.009 370 F HN -0.090 nan 8.300 nan 0.000 0.476 371 I N 0.429 121.154 120.570 0.258 0.000 2.194 371 I HA -0.309 3.861 4.170 0.000 0.000 0.246 371 I C 2.382 178.596 176.117 0.162 0.000 1.093 371 I CA 1.805 63.215 61.300 0.183 0.000 1.355 371 I CB -1.304 36.773 38.000 0.129 0.000 1.046 371 I HN 0.163 nan 8.210 nan 0.000 0.413 372 I N -0.411 120.187 120.570 0.046 0.000 2.202 372 I HA -0.289 3.882 4.170 0.000 0.000 0.242 372 I C 2.500 178.621 176.117 0.008 0.000 1.091 372 I CA 1.199 62.466 61.300 -0.055 0.000 1.368 372 I CB -0.489 37.288 38.000 -0.371 0.000 1.058 372 I HN -0.029 nan 8.210 nan 0.000 0.410 373 F N 1.117 121.066 119.950 -0.001 0.000 2.091 373 F HA -0.254 4.273 4.527 0.000 0.000 0.299 373 F C 2.763 178.624 175.800 0.101 0.000 1.103 373 F CA 1.737 59.741 58.000 0.007 0.000 1.228 373 F CB -0.680 38.289 39.000 -0.053 0.000 0.984 373 F HN -0.055 nan 8.300 nan 0.000 0.477 374 R N -0.651 120.053 120.500 0.340 0.000 2.103 374 R HA -0.252 4.089 4.340 0.000 0.000 0.242 374 R C 2.357 178.804 176.300 0.246 0.000 1.142 374 R CA 1.918 58.175 56.100 0.262 0.000 0.960 374 R CB -0.764 29.679 30.300 0.238 0.000 0.858 374 R HN 0.311 nan 8.270 nan 0.000 0.439 375 F N 1.676 121.688 119.950 0.103 0.000 2.163 375 F HA -0.086 4.441 4.527 0.001 0.000 0.297 375 F C 1.950 177.783 175.800 0.056 0.000 1.094 375 F CA 1.553 59.596 58.000 0.071 0.000 1.290 375 F CB -0.158 38.877 39.000 0.057 0.000 1.017 375 F HN 0.096 nan 8.300 nan 0.000 0.483 376 I N -1.930 118.650 120.570 0.016 0.000 2.761 376 I HA -0.049 4.121 4.170 0.000 0.000 0.261 376 I C 1.957 178.082 176.117 0.013 0.000 1.198 376 I CA 1.210 62.465 61.300 -0.075 0.000 1.482 376 I CB -0.631 37.395 38.000 0.043 0.000 1.100 376 I HN 0.113 nan 8.210 nan 0.000 0.445 377 I N 0.956 121.606 120.570 0.133 0.000 2.716 377 I HA -0.072 4.098 4.170 0.000 0.000 0.259 377 I C 1.511 177.652 176.117 0.039 0.000 1.172 377 I CA 0.291 61.688 61.300 0.162 0.000 1.478 377 I CB 0.052 38.211 38.000 0.265 0.000 1.104 377 I HN 0.181 nan 8.210 nan 0.000 0.439 378 S N 2.001 117.697 115.700 -0.005 0.000 2.629 378 S HA -0.056 4.414 4.470 0.000 0.000 0.302 378 S C 0.763 175.326 174.600 -0.061 0.000 1.244 378 S CA 0.302 58.486 58.200 -0.028 0.000 1.098 378 S CB -0.336 62.839 63.200 -0.042 0.000 0.858 378 S HN 0.379 nan 8.310 nan 0.000 0.502 379 K N 2.046 122.423 120.400 -0.039 0.000 3.341 379 K HA -0.170 4.150 4.320 0.000 0.000 0.305 379 K C -0.710 175.853 176.600 -0.062 0.000 1.270 379 K CA 1.056 57.315 56.287 -0.047 0.000 0.897 379 K CB -1.168 31.305 32.500 -0.044 0.000 1.264 379 K HN 0.633 nan 8.250 nan 0.000 0.468 380 D N 0.827 121.186 120.400 -0.067 0.000 2.514 380 D HA 0.164 4.804 4.640 0.000 0.000 0.267 380 D C 0.726 176.966 176.300 -0.101 0.000 1.165 380 D CA -0.053 53.901 54.000 -0.076 0.000 0.958 380 D CB 0.723 41.480 40.800 -0.072 0.000 0.992 380 D HN 0.035 nan 8.370 nan 0.000 0.506 381 T N 1.347 115.823 114.554 -0.129 0.000 2.680 381 T HA -0.268 4.083 4.350 0.000 0.000 0.268 381 T C 1.875 176.468 174.700 -0.178 0.000 1.033 381 T CA 1.438 63.397 62.100 -0.236 0.000 1.152 381 T CB 0.039 68.803 68.868 -0.174 0.000 0.859 381 T HN 0.540 nan 8.240 nan 0.000 0.452 382 R N 0.500 120.954 120.500 -0.077 0.000 2.193 382 R HA 0.152 4.492 4.340 0.000 0.000 0.213 382 R C 2.228 178.510 176.300 -0.030 0.000 1.055 382 R CA 0.601 56.692 56.100 -0.014 0.000 0.995 382 R CB -0.600 29.698 30.300 -0.003 0.000 0.893 382 R HN 0.262 nan 8.270 nan 0.000 0.459 383 L N 1.791 122.953 121.223 -0.101 0.000 2.109 383 L HA -0.019 4.322 4.340 0.000 0.000 0.207 383 L C 1.931 178.665 176.870 -0.226 0.000 1.086 383 L CA 1.687 56.393 54.840 -0.223 0.000 0.760 383 L CB -0.244 41.690 42.059 -0.207 0.000 0.910 383 L HN 0.068 nan 8.230 nan 0.000 0.437 384 K N -0.581 119.795 120.400 -0.041 0.000 2.032 384 K HA -0.187 4.133 4.320 0.000 0.000 0.209 384 K C 1.714 178.392 176.600 0.130 0.000 1.048 384 K CA 1.714 58.051 56.287 0.084 0.000 0.927 384 K CB -0.275 32.218 32.500 -0.011 0.000 0.712 384 K HN 0.283 nan 8.250 nan 0.000 0.441 385 D N -0.328 120.175 120.400 0.171 0.000 2.219 385 D HA -0.149 4.491 4.640 0.000 0.000 0.205 385 D C 1.649 178.116 176.300 0.279 0.000 0.970 385 D CA 0.834 55.038 54.000 0.340 0.000 0.851 385 D CB -0.122 40.937 40.800 0.431 0.000 0.943 385 D HN 0.199 nan 8.370 nan 0.000 0.488 386 Y N 0.383 120.688 120.300 0.007 0.000 2.220 386 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 386 Y C 1.820 177.730 175.900 0.016 0.000 1.129 386 Y CA 1.193 59.267 58.100 -0.042 0.000 1.161 386 Y CB -0.411 37.922 38.460 -0.212 0.000 0.997 386 Y HN -0.186 nan 8.280 nan 0.000 0.522 387 F N -0.126 119.789 119.950 -0.058 0.000 2.146 387 F HA -0.171 4.357 4.527 0.001 0.000 0.298 387 F C 2.265 177.921 175.800 -0.239 0.000 1.096 387 F CA 1.163 59.060 58.000 -0.171 0.000 1.275 387 F CB -1.061 37.903 39.000 -0.060 0.000 1.008 387 F HN 0.053 nan 8.300 nan 0.000 0.480 388 I N -1.978 118.550 120.570 -0.071 0.000 2.141 388 I HA -0.262 3.909 4.170 0.000 0.000 0.236 388 I C 1.988 177.837 176.117 -0.446 0.000 1.071 388 I CA 1.557 62.617 61.300 -0.401 0.000 1.345 388 I CB -0.509 37.061 38.000 -0.715 0.000 1.066 388 I HN 0.084 nan 8.210 nan 0.000 0.406 389 W N -0.335 120.940 121.300 -0.042 0.000 2.812 389 W HA 0.132 4.792 4.660 0.001 0.000 0.263 389 W C 0.872 177.381 176.519 -0.016 0.000 1.284 389 W CA -0.219 57.111 57.345 -0.024 0.000 1.430 389 W CB -0.104 29.358 29.460 0.003 0.000 1.088 389 W HN 0.125 nan 8.180 nan 0.000 0.623 390 N N 1.562 120.301 118.700 0.067 0.000 2.716 390 N HA -0.297 4.443 4.740 0.000 0.000 0.250 390 N C -0.400 175.207 175.510 0.161 0.000 1.033 390 N CA 1.605 54.620 53.050 -0.058 0.000 0.727 390 N CB -1.905 36.532 38.487 -0.083 0.000 0.950 390 N HN 0.537 nan 8.380 nan 0.000 0.541 391 N N -1.570 117.291 118.700 0.268 0.000 2.747 391 N HA -0.224 4.516 4.740 0.000 0.000 0.249 391 N C -0.941 174.680 175.510 0.185 0.000 1.107 391 N CA 1.129 54.321 53.050 0.237 0.000 0.707 391 N CB -0.767 37.849 38.487 0.215 0.000 1.054 391 N HN 0.569 nan 8.380 nan 0.000 0.555 392 N N 0.034 118.874 118.700 0.234 0.000 2.459 392 N HA 0.395 5.135 4.740 0.000 0.000 0.288 392 N C -2.643 172.948 175.510 0.136 0.000 1.186 392 N CA -1.343 51.818 53.050 0.184 0.000 0.917 392 N CB 1.164 39.781 38.487 0.216 0.000 1.219 392 N HN -0.124 nan 8.380 nan 0.000 0.525 393 P HA 0.065 nan 4.420 nan 0.000 0.268 393 P C 0.116 177.294 177.300 -0.203 0.000 1.204 393 P CA 0.285 63.340 63.100 -0.075 0.000 0.768 393 P CB 0.296 31.966 31.700 -0.051 0.000 0.842 394 H N 1.031 119.676 119.070 -0.707 0.000 2.561 394 H HA -0.117 4.439 4.556 0.001 0.000 0.278 394 H C 0.760 175.721 175.328 -0.612 0.000 1.014 394 H CA 0.963 56.229 56.048 -1.303 0.000 1.211 394 H CB 0.020 29.147 29.762 -1.057 0.000 1.365 394 H HN 0.596 nan 8.280 nan 0.000 0.594 395 D N -0.672 119.629 120.400 -0.165 0.000 2.367 395 D HA -0.047 4.594 4.640 0.000 0.000 0.207 395 D C 0.697 177.020 176.300 0.039 0.000 1.034 395 D CA -0.094 53.886 54.000 -0.034 0.000 0.861 395 D CB 0.175 40.954 40.800 -0.035 0.000 0.943 395 D HN 0.055 nan 8.370 nan 0.000 0.515 396 Q N 0.871 120.706 119.800 0.058 0.000 2.443 396 Q HA 0.252 4.592 4.340 0.000 0.000 0.232 396 Q C -2.208 173.918 176.000 0.209 0.000 1.026 396 Q CA -1.599 54.274 55.803 0.117 0.000 0.924 396 Q CB -0.108 28.700 28.738 0.117 0.000 1.256 396 Q HN 0.124 nan 8.270 nan 0.000 0.519 397 P HA 0.103 nan 4.420 nan 0.000 0.267 397 P C -2.344 175.061 177.300 0.175 0.000 1.209 397 P CA -0.888 62.295 63.100 0.139 0.000 0.763 397 P CB -0.308 31.436 31.700 0.073 0.000 0.816 398 P HA 0.005 nan 4.420 nan 0.000 0.263 398 P C -2.193 175.112 177.300 0.008 0.000 1.175 398 P CA -0.544 62.555 63.100 -0.002 0.000 0.761 398 P CB -0.817 30.727 31.700 -0.259 0.000 0.794 399 P HA 0.078 nan 4.420 nan 0.000 0.271 399 P C -1.907 175.385 177.300 -0.014 0.000 1.216 399 P CA -1.552 61.566 63.100 0.030 0.000 0.776 399 P CB 0.093 31.824 31.700 0.052 0.000 0.881 400 P HA -0.122 nan 4.420 nan 0.000 0.225 400 P C 1.202 178.494 177.300 -0.013 0.000 1.148 400 P CA 1.472 64.564 63.100 -0.013 0.000 0.779 400 P CB -0.569 31.129 31.700 -0.002 0.000 0.780 401 T N -4.067 110.482 114.554 -0.008 0.000 3.088 401 T HA 0.184 4.534 4.350 0.000 0.000 0.259 401 T C 1.222 175.905 174.700 -0.028 0.000 1.122 401 T CA 0.259 62.355 62.100 -0.006 0.000 1.095 401 T CB -0.567 68.305 68.868 0.006 0.000 0.930 401 T HN 0.043 nan 8.240 nan 0.000 0.508 402 G N 0.225 108.992 108.800 -0.055 0.000 2.522 402 G HA2 0.566 4.526 3.960 0.000 0.000 0.304 402 G HA3 0.566 4.526 3.960 0.000 0.000 0.304 402 G C 0.536 175.370 174.900 -0.109 0.000 1.210 402 G CA -0.868 44.177 45.100 -0.093 0.000 0.960 402 G HN 0.278 nan 8.290 nan 0.000 0.497 403 L N -0.014 121.122 121.223 -0.146 0.000 2.313 403 L HA 0.070 4.410 4.340 0.000 0.000 0.214 403 L C 2.659 179.415 176.870 -0.190 0.000 1.119 403 L CA 0.390 55.111 54.840 -0.198 0.000 0.809 403 L CB -0.246 41.642 42.059 -0.284 0.000 0.933 403 L HN 0.512 nan 8.230 nan 0.000 0.449 404 I N -0.156 120.311 120.570 -0.171 0.000 2.202 404 I HA -0.299 3.871 4.170 0.000 0.000 0.242 404 I C 2.400 178.478 176.117 -0.065 0.000 1.091 404 I CA 1.154 62.396 61.300 -0.097 0.000 1.368 404 I CB -0.127 37.806 38.000 -0.112 0.000 1.058 404 I HN 0.166 nan 8.210 nan 0.000 0.410 405 I N 0.936 121.454 120.570 -0.088 0.000 2.315 405 I HA -0.237 3.933 4.170 0.000 0.000 0.248 405 I C 2.433 178.508 176.117 -0.070 0.000 1.117 405 I CA 1.604 62.864 61.300 -0.068 0.000 1.404 405 I CB -1.083 36.883 38.000 -0.057 0.000 1.071 405 I HN 0.269 nan 8.210 nan 0.000 0.419 406 K N 0.595 120.943 120.400 -0.086 0.000 2.031 406 K HA -0.066 4.255 4.320 0.000 0.000 0.205 406 K C 2.208 178.707 176.600 -0.170 0.000 1.049 406 K CA 1.004 57.240 56.287 -0.085 0.000 0.939 406 K CB -0.174 32.300 32.500 -0.043 0.000 0.717 406 K HN 0.233 nan 8.250 nan 0.000 0.438 407 L N 1.385 122.454 121.223 -0.257 0.000 2.083 407 L HA -0.204 4.136 4.340 0.000 0.000 0.209 407 L C 1.959 178.730 176.870 -0.164 0.000 1.083 407 L CA 0.876 55.520 54.840 -0.326 0.000 0.752 407 L CB -0.527 41.327 42.059 -0.341 0.000 0.899 407 L HN 0.214 nan 8.230 nan 0.000 0.433 408 N N 0.404 119.061 118.700 -0.072 0.000 2.120 408 N HA -0.150 4.590 4.740 0.000 0.000 0.188 408 N C 1.844 177.319 175.510 -0.058 0.000 1.024 408 N CA 1.600 54.632 53.050 -0.030 0.000 0.852 408 N CB -0.268 38.202 38.487 -0.028 0.000 1.003 408 N HN 0.306 nan 8.380 nan 0.000 0.424 409 A N 0.764 123.546 122.820 -0.064 0.000 2.014 409 A HA 0.053 4.373 4.320 0.000 0.000 0.218 409 A C 1.331 178.883 177.584 -0.053 0.000 1.163 409 A CA 0.397 52.404 52.037 -0.050 0.000 0.652 409 A CB -0.318 18.660 19.000 -0.036 0.000 0.808 409 A HN 0.042 nan 8.150 nan 0.000 0.449 413 G N 1.514 110.299 108.800 -0.024 0.000 2.469 413 G HA2 -0.235 3.726 3.960 0.000 0.000 0.219 413 G HA3 -0.235 3.726 3.960 0.000 0.000 0.219 413 G C 1.537 176.385 174.900 -0.087 0.000 1.150 413 G CA 1.781 46.846 45.100 -0.058 0.000 0.763 413 G HN 0.416 nan 8.290 nan 0.000 0.561 414 S N -0.338 115.314 115.700 -0.080 0.000 2.368 414 S HA -0.110 4.360 4.470 0.000 0.000 0.224 414 S C 1.966 176.508 174.600 -0.097 0.000 1.029 414 S CA 1.119 59.256 58.200 -0.106 0.000 0.988 414 S CB -0.466 62.660 63.200 -0.123 0.000 0.838 414 S HN 0.511 nan 8.310 nan 0.000 0.462 415 Y N 2.679 122.897 120.300 -0.137 0.000 2.165 415 Y HA -0.142 4.408 4.550 0.001 0.000 0.286 415 Y C 2.317 178.169 175.900 -0.080 0.000 1.155 415 Y CA 1.476 59.511 58.100 -0.110 0.000 1.164 415 Y CB -0.319 38.099 38.460 -0.069 0.000 0.978 415 Y HN 0.055 nan 8.280 nan 0.000 0.513 416 R N -0.276 120.143 120.500 -0.136 0.000 2.127 416 R HA -0.178 4.162 4.340 0.000 0.000 0.238 416 R C 2.114 178.281 176.300 -0.222 0.000 1.134 416 R CA 1.835 57.826 56.100 -0.182 0.000 0.975 416 R CB -0.406 29.855 30.300 -0.065 0.000 0.865 416 R HN 0.407 nan 8.270 nan 0.000 0.447 417 L N 0.104 121.208 121.223 -0.198 0.000 2.375 417 L HA 0.034 4.375 4.340 0.000 0.000 0.215 417 L C 2.142 178.910 176.870 -0.170 0.000 1.108 417 L CA 0.455 55.206 54.840 -0.149 0.000 0.830 417 L CB -0.023 41.967 42.059 -0.115 0.000 0.959 417 L HN 0.242 nan 8.230 nan 0.000 0.457 418 I N -4.079 116.328 120.570 -0.272 0.000 3.645 418 I HA 0.199 4.369 4.170 0.000 0.000 0.300 418 I C 2.461 178.422 176.117 -0.260 0.000 1.260 418 I CA 0.591 61.705 61.300 -0.310 0.000 1.365 418 I CB -0.272 37.419 38.000 -0.516 0.000 1.077 418 I HN -0.031 nan 8.210 nan 0.000 0.439 419 A N 2.347 124.921 122.820 -0.410 0.000 1.873 419 A HA -0.132 4.188 4.320 0.000 0.000 0.218 419 A C 2.315 179.874 177.584 -0.042 0.000 1.193 419 A CA 2.194 53.990 52.037 -0.401 0.000 0.629 419 A CB -1.643 16.949 19.000 -0.680 0.000 0.826 419 A HN 0.548 nan 8.150 nan 0.000 0.447 420 G N -1.272 107.499 108.800 -0.048 0.000 2.712 420 G HA2 0.122 4.082 3.960 0.000 0.000 0.212 420 G HA3 0.122 4.082 3.960 0.000 0.000 0.212 420 G C 0.665 175.600 174.900 0.058 0.000 1.142 420 G CA -0.153 44.955 45.100 0.012 0.000 0.789 420 G HN 0.555 nan 8.290 nan 0.000 0.535 421 Q N 1.065 120.924 119.800 0.097 0.000 2.311 421 Q HA 0.032 4.372 4.340 0.000 0.000 0.272 421 Q C -0.386 175.721 176.000 0.178 0.000 1.012 421 Q CA -0.341 55.534 55.803 0.121 0.000 0.891 421 Q CB 0.992 29.788 28.738 0.096 0.000 1.201 421 Q HN 0.293 nan 8.270 nan 0.000 0.391 422 N N 4.473 123.233 118.700 0.099 0.000 2.452 422 N HA 0.017 4.757 4.740 0.000 0.000 0.266 422 N C -1.767 173.805 175.510 0.102 0.000 1.209 422 N CA -1.279 51.812 53.050 0.069 0.000 0.929 422 N CB 0.741 39.251 38.487 0.037 0.000 1.063 422 N HN 0.256 nan 8.380 nan 0.000 0.472 423 P HA -0.068 nan 4.420 nan 0.000 0.234 423 P C 0.187 177.531 177.300 0.073 0.000 1.167 423 P CA 0.743 63.914 63.100 0.119 0.000 0.763 423 P CB 0.440 32.139 31.700 -0.002 0.000 0.835 424 E N -0.013 120.213 120.200 0.043 0.000 2.274 424 E HA -0.073 4.277 4.350 0.000 0.000 0.194 424 E C 1.899 178.523 176.600 0.039 0.000 0.996 424 E CA 1.476 57.896 56.400 0.033 0.000 0.840 424 E CB -1.114 28.597 29.700 0.018 0.000 0.772 424 E HN 0.420 nan 8.360 nan 0.000 0.491 425 T N -0.712 113.871 114.554 0.048 0.000 3.072 425 T HA -0.060 4.290 4.350 0.000 0.000 0.266 425 T C 1.881 176.611 174.700 0.050 0.000 1.127 425 T CA 0.260 62.387 62.100 0.045 0.000 1.107 425 T CB -0.183 68.713 68.868 0.046 0.000 0.910 425 T HN -0.004 nan 8.240 nan 0.000 0.513 426 L N 2.760 124.021 121.223 0.064 0.000 2.010 426 L HA -0.016 4.324 4.340 0.000 0.000 0.219 426 L C -0.788 176.111 176.870 0.048 0.000 1.077 426 L CA 2.121 57.001 54.840 0.065 0.000 0.773 426 L CB -1.463 40.645 42.059 0.082 0.000 0.892 426 L HN 0.183 nan 8.230 nan 0.000 0.436 427 P HA -0.156 nan 4.420 nan 0.000 0.221 427 P C 0.568 177.886 177.300 0.030 0.000 1.145 427 P CA 1.413 64.533 63.100 0.033 0.000 0.795 427 P CB -0.010 31.707 31.700 0.028 0.000 0.775 428 Q N -2.066 117.752 119.800 0.030 0.000 2.115 428 Q HA 0.187 4.527 4.340 0.000 0.000 0.249 428 Q C -0.173 175.844 176.000 0.028 0.000 0.830 428 Q CA -0.144 55.675 55.803 0.026 0.000 1.104 428 Q CB 0.207 28.958 28.738 0.022 0.000 1.207 428 Q HN -0.035 nan 8.270 nan 0.000 0.464 429 N N 0.900 119.620 118.700 0.034 0.000 2.790 429 N HA 0.162 4.902 4.740 0.000 0.000 0.256 429 N C -2.179 173.355 175.510 0.040 0.000 1.409 429 N CA -1.915 51.156 53.050 0.035 0.000 0.799 429 N CB 1.222 39.733 38.487 0.041 0.000 1.170 429 N HN -0.036 nan 8.380 nan 0.000 0.507 430 P HA -0.080 nan 4.420 nan 0.000 0.218 430 P C 1.145 178.484 177.300 0.066 0.000 1.149 430 P CA 1.312 64.439 63.100 0.045 0.000 0.817 430 P CB 0.358 32.075 31.700 0.028 0.000 0.785 431 E N 0.651 120.883 120.200 0.054 0.000 2.077 431 E HA -0.191 4.159 4.350 0.000 0.000 0.193 431 E C 2.005 178.660 176.600 0.091 0.000 0.989 431 E CA 1.570 58.017 56.400 0.079 0.000 0.800 431 E CB -1.550 28.182 29.700 0.053 0.000 0.746 431 E HN 0.223 nan 8.360 nan 0.000 0.452 432 L N 0.346 121.597 121.223 0.046 0.000 2.056 432 L HA 0.213 4.554 4.340 0.000 0.000 0.207 432 L C 2.770 179.638 176.870 -0.003 0.000 1.078 432 L CA 2.317 57.158 54.840 0.002 0.000 0.749 432 L CB -0.729 41.334 42.059 0.008 0.000 0.901 432 L HN 0.310 nan 8.230 nan 0.000 0.433 433 A N -1.286 121.556 122.820 0.037 0.000 1.933 433 A HA -0.287 4.034 4.320 0.000 0.000 0.218 433 A C 2.425 180.030 177.584 0.036 0.000 1.175 433 A CA 1.782 53.840 52.037 0.035 0.000 0.628 433 A CB -1.123 17.908 19.000 0.052 0.000 0.814 433 A HN 0.772 nan 8.150 nan 0.000 0.444 434 H N -0.271 118.791 119.070 -0.013 0.000 2.363 434 H HA 0.054 4.611 4.556 0.002 0.000 0.301 434 H C 1.857 177.171 175.328 -0.023 0.000 1.074 434 H CA 1.491 57.535 56.048 -0.007 0.000 1.354 434 H CB -0.104 29.667 29.762 0.015 0.000 1.397 434 H HN 0.423 nan 8.280 nan 0.000 0.516 435 L N 0.343 121.491 121.223 -0.124 0.000 2.093 435 L HA -0.136 4.204 4.340 0.000 0.000 0.208 435 L C 2.795 179.526 176.870 -0.231 0.000 1.085 435 L CA 0.695 55.419 54.840 -0.193 0.000 0.755 435 L CB -0.268 41.736 42.059 -0.093 0.000 0.904 435 L HN 0.246 nan 8.230 nan 0.000 0.435 436 I N -0.529 119.926 120.570 -0.192 0.000 2.179 436 I HA -0.321 3.849 4.170 0.000 0.000 0.242 436 I C 2.658 178.660 176.117 -0.192 0.000 1.088 436 I CA 1.149 62.342 61.300 -0.178 0.000 1.357 436 I CB -0.105 37.831 38.000 -0.106 0.000 1.051 436 I HN 0.280 nan 8.210 nan 0.000 0.409 437 Q N 0.348 120.034 119.800 -0.190 0.000 2.124 437 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 437 Q C 2.158 177.953 176.000 -0.341 0.000 0.977 437 Q CA 1.489 57.163 55.803 -0.215 0.000 0.850 437 Q CB -0.304 28.343 28.738 -0.151 0.000 0.901 437 Q HN 0.338 nan 8.270 nan 0.000 0.429 438 V N 0.139 119.823 119.914 -0.383 0.000 2.332 438 V HA -0.270 3.851 4.120 0.000 0.000 0.248 438 V C 2.055 177.900 176.094 -0.415 0.000 1.055 438 V CA 1.751 63.831 62.300 -0.367 0.000 1.038 438 V CB -0.460 31.206 31.823 -0.263 0.000 0.651 438 V HN 0.369 nan 8.190 nan 0.000 0.450 439 I N -0.609 119.724 120.570 -0.396 0.000 2.252 439 I HA -0.233 3.938 4.170 0.000 0.000 0.245 439 I C 2.224 177.916 176.117 -0.708 0.000 1.102 439 I CA 1.667 62.636 61.300 -0.552 0.000 1.385 439 I CB -0.270 37.454 38.000 -0.460 0.000 1.064 439 I HN 0.219 nan 8.210 nan 0.000 0.414 440 I N 0.321 120.635 120.570 -0.426 0.000 2.226 440 I HA -0.273 3.897 4.170 0.000 0.000 0.245 440 I C 2.608 178.553 176.117 -0.288 0.000 1.100 440 I CA 1.429 62.591 61.300 -0.231 0.000 1.374 440 I CB -0.372 37.562 38.000 -0.110 0.000 1.057 440 I HN 0.146 nan 8.210 nan 0.000 0.413 441 R N -0.104 120.086 120.500 -0.517 0.000 2.148 441 R HA -0.078 4.263 4.340 0.000 0.000 0.223 441 R C 2.239 178.140 176.300 -0.664 0.000 1.088 441 R CA 1.528 57.194 56.100 -0.723 0.000 0.985 441 R CB -0.410 29.075 30.300 -1.359 0.000 0.880 441 R HN 0.332 nan 8.270 nan 0.000 0.451 442 T N 0.800 114.996 114.554 -0.595 0.000 2.777 442 T HA -0.079 4.271 4.350 0.000 0.000 0.266 442 T C 1.277 175.881 174.700 -0.160 0.000 1.040 442 T CA 1.075 62.997 62.100 -0.297 0.000 1.141 442 T CB -0.168 68.500 68.868 -0.334 0.000 0.868 442 T HN 0.040 nan 8.240 nan 0.000 0.444 443 F N 1.862 121.707 119.950 -0.176 0.000 2.102 443 F HA -0.030 4.498 4.527 0.001 0.000 0.298 443 F C 2.325 178.039 175.800 -0.144 0.000 1.105 443 F CA 0.619 58.532 58.000 -0.145 0.000 1.239 443 F CB -1.149 37.782 39.000 -0.115 0.000 0.991 443 F HN 0.174 nan 8.300 nan 0.000 0.474 444 D N -0.033 120.399 120.400 0.053 0.000 2.123 444 D HA -0.181 4.459 4.640 0.000 0.000 0.196 444 D C 2.191 178.490 176.300 -0.002 0.000 0.992 444 D CA 0.877 54.881 54.000 0.006 0.000 0.833 444 D CB -0.197 40.588 40.800 -0.025 0.000 0.954 444 D HN 0.105 nan 8.370 nan 0.000 0.455 445 L N 0.176 121.394 121.223 -0.008 0.000 2.027 445 L HA -0.012 4.328 4.340 0.000 0.000 0.206 445 L C 2.189 179.020 176.870 -0.064 0.000 1.074 445 L CA 1.456 56.300 54.840 0.007 0.000 0.745 445 L CB -0.766 41.331 42.059 0.063 0.000 0.898 445 L HN 0.185 nan 8.230 nan 0.000 0.433 446 L N -0.523 120.634 121.223 -0.111 0.000 2.043 446 L HA -0.201 4.139 4.340 0.000 0.000 0.212 446 L C 2.532 179.284 176.870 -0.197 0.000 1.075 446 L CA 1.455 56.174 54.840 -0.202 0.000 0.752 446 L CB -1.467 40.427 42.059 -0.274 0.000 0.891 446 L HN 0.485 nan 8.230 nan 0.000 0.432 447 G N -0.045 108.678 108.800 -0.128 0.000 2.469 447 G HA2 -0.289 3.672 3.960 0.000 0.000 0.219 447 G HA3 -0.289 3.672 3.960 0.000 0.000 0.219 447 G C 1.630 176.503 174.900 -0.045 0.000 1.150 447 G CA 0.928 45.972 45.100 -0.093 0.000 0.763 447 G HN 0.248 nan 8.290 nan 0.000 0.561 448 L N -0.320 120.894 121.223 -0.015 0.000 2.156 448 L HA 0.169 4.509 4.340 0.000 0.000 0.208 448 L C 2.807 179.703 176.870 0.044 0.000 1.095 448 L CA 0.484 55.339 54.840 0.025 0.000 0.770 448 L CB -0.082 42.006 42.059 0.049 0.000 0.914 448 L HN 0.188 nan 8.230 nan 0.000 0.439 449 L N -0.946 120.283 121.223 0.010 0.000 2.109 449 L HA -0.128 4.212 4.340 0.000 0.000 0.207 449 L C 0.905 177.834 176.870 0.099 0.000 1.086 449 L CA 0.554 55.423 54.840 0.048 0.000 0.760 449 L CB -0.128 41.911 42.059 -0.034 0.000 0.910 449 L HN 0.142 nan 8.230 nan 0.000 0.437 450 L N 0.780 121.990 121.223 -0.022 0.000 2.437 450 L HA 0.006 4.346 4.340 0.000 0.000 0.243 450 L C 1.469 178.331 176.870 -0.013 0.000 1.346 450 L CA -0.226 54.574 54.840 -0.067 0.000 1.233 450 L CB -0.530 41.415 42.059 -0.189 0.000 1.436 450 L HN 0.344 nan 8.230 nan 0.000 0.416 451 H N -1.693 117.380 119.070 0.005 0.000 2.470 451 H HA 0.054 4.611 4.556 0.000 0.000 0.289 451 H C 0.257 175.609 175.328 0.039 0.000 1.033 451 H CA 0.403 56.466 56.048 0.024 0.000 1.331 451 H CB 0.096 29.883 29.762 0.041 0.000 1.414 451 H HN 0.590 nan 8.280 nan 0.000 0.545 452 D N -1.356 118.819 120.400 -0.376 0.000 2.744 452 D HA 0.214 4.855 4.640 0.000 0.000 0.304 452 D C 0.773 177.007 176.300 -0.111 0.000 1.179 452 D CA -0.543 53.339 54.000 -0.198 0.000 1.024 452 D CB 0.844 41.524 40.800 -0.200 0.000 1.453 452 D HN -0.046 nan 8.370 nan 0.000 0.529 453 S N -0.634 115.044 115.700 -0.038 0.000 2.383 453 S HA -0.146 4.325 4.470 0.000 0.000 0.229 453 S C 1.092 175.719 174.600 0.045 0.000 1.030 453 S CA 1.394 59.598 58.200 0.007 0.000 1.002 453 S CB -0.423 62.785 63.200 0.013 0.000 0.829 453 S HN 0.492 nan 8.310 nan 0.000 0.467 454 D N 1.394 121.832 120.400 0.063 0.000 2.144 454 D HA 0.023 4.663 4.640 0.000 0.000 0.200 454 D C 2.173 178.648 176.300 0.291 0.000 0.978 454 D CA 1.121 55.217 54.000 0.159 0.000 0.833 454 D CB -0.263 40.636 40.800 0.165 0.000 0.961 454 D HN 0.400 nan 8.370 nan 0.000 0.470 455 A N 1.652 124.563 122.820 0.151 0.000 1.873 455 A HA -0.120 4.200 4.320 0.000 0.000 0.215 455 A C 2.353 179.968 177.584 0.052 0.000 1.186 455 A CA 1.214 53.290 52.037 0.065 0.000 0.616 455 A CB -0.820 18.114 19.000 -0.110 0.000 0.823 455 A HN 0.386 nan 8.150 nan 0.000 0.442 456 I N -2.816 117.780 120.570 0.043 0.000 2.394 456 I HA -0.181 3.989 4.170 0.000 0.000 0.251 456 I C 1.479 177.692 176.117 0.160 0.000 1.136 456 I CA 2.173 63.531 61.300 0.096 0.000 1.425 456 I CB -0.531 37.503 38.000 0.057 0.000 1.079 456 I HN 0.118 nan 8.210 nan 0.000 0.425 457 D N 1.796 122.276 120.400 0.133 0.000 2.144 457 D HA -0.089 4.552 4.640 0.000 0.000 0.200 457 D C 2.309 178.702 176.300 0.153 0.000 0.978 457 D CA 1.704 55.782 54.000 0.131 0.000 0.833 457 D CB -0.168 40.700 40.800 0.113 0.000 0.961 457 D HN 0.588 nan 8.370 nan 0.000 0.470 458 G N 0.459 109.384 108.800 0.208 0.000 2.418 458 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 458 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 458 G C 1.458 176.401 174.900 0.071 0.000 1.158 458 G CA 0.248 45.442 45.100 0.157 0.000 0.771 458 G HN 0.218 nan 8.290 nan 0.000 0.545 459 F N 1.324 121.231 119.950 -0.071 0.000 2.134 459 F HA -0.055 4.472 4.527 0.000 0.000 0.299 459 F C 2.654 178.434 175.800 -0.034 0.000 1.097 459 F CA 1.236 59.191 58.000 -0.075 0.000 1.264 459 F CB -0.283 38.674 39.000 -0.072 0.000 1.001 459 F HN 0.005 nan 8.300 nan 0.000 0.479 460 V N 0.983 120.883 119.914 -0.024 0.000 2.427 460 V HA -0.251 3.870 4.120 0.000 0.000 0.248 460 V C 2.351 178.383 176.094 -0.103 0.000 1.051 460 V CA 2.063 64.301 62.300 -0.104 0.000 1.048 460 V CB -0.695 31.143 31.823 0.026 0.000 0.666 460 V HN 0.272 nan 8.190 nan 0.000 0.456 461 R N 0.295 120.771 120.500 -0.039 0.000 2.235 461 R HA -0.023 4.318 4.340 0.000 0.000 0.213 461 R C 1.853 178.113 176.300 -0.066 0.000 1.059 461 R CA 1.222 57.306 56.100 -0.027 0.000 0.997 461 R CB -0.268 30.049 30.300 0.029 0.000 0.884 461 R HN 0.455 nan 8.270 nan 0.000 0.462 462 S N 0.682 116.309 115.700 -0.122 0.000 2.634 462 S HA 0.050 4.520 4.470 0.000 0.000 0.221 462 S C -0.381 174.089 174.600 -0.217 0.000 0.952 462 S CA -0.134 57.980 58.200 -0.144 0.000 0.930 462 S CB 0.280 63.400 63.200 -0.133 0.000 0.780 462 S HN 0.218 nan 8.310 nan 0.000 0.498 463 D N 0.404 120.657 120.400 -0.245 0.000 3.017 463 D HA -0.121 4.519 4.640 0.000 0.000 0.220 463 D C 1.136 177.207 176.300 -0.382 0.000 1.141 463 D CA 0.878 54.732 54.000 -0.243 0.000 0.848 463 D CB -1.454 39.253 40.800 -0.155 0.000 1.102 463 D HN 0.502 nan 8.370 nan 0.000 0.427 464 G N 0.023 108.380 108.800 -0.739 0.000 2.440 464 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 464 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 464 G C 1.777 176.333 174.900 -0.573 0.000 1.154 464 G CA 1.174 45.514 45.100 -1.268 0.000 0.767 464 G HN 0.407 nan 8.290 nan 0.000 0.552 465 V N 1.429 121.124 119.914 -0.365 0.000 2.358 465 V HA -0.040 4.080 4.120 0.000 0.000 0.246 465 V C 3.145 179.163 176.094 -0.128 0.000 1.047 465 V CA 1.954 64.179 62.300 -0.125 0.000 1.035 465 V CB -0.959 30.858 31.823 -0.010 0.000 0.658 465 V HN 0.445 nan 8.190 nan 0.000 0.452 466 G N -0.357 108.358 108.800 -0.142 0.000 2.440 466 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 466 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 466 G C 1.770 176.577 174.900 -0.155 0.000 1.154 466 G CA 1.147 46.165 45.100 -0.136 0.000 0.767 466 G HN 0.603 nan 8.290 nan 0.000 0.552 467 A N 0.897 123.626 122.820 -0.151 0.000 1.858 467 A HA 0.021 4.341 4.320 0.000 0.000 0.216 467 A C 2.413 179.959 177.584 -0.065 0.000 1.190 467 A CA 1.397 53.367 52.037 -0.111 0.000 0.617 467 A CB -0.421 18.526 19.000 -0.087 0.000 0.827 467 A HN 0.369 nan 8.150 nan 0.000 0.443 468 I N 0.378 120.941 120.570 -0.012 0.000 2.163 468 I HA -0.284 3.887 4.170 0.000 0.000 0.243 468 I C 2.869 178.929 176.117 -0.095 0.000 1.085 468 I CA 2.008 63.309 61.300 0.002 0.000 1.347 468 I CB -0.678 37.269 38.000 -0.087 0.000 1.044 468 I HN 0.575 nan 8.210 nan 0.000 0.408 469 T N -2.821 111.641 114.554 -0.154 0.000 2.867 469 T HA -0.116 4.234 4.350 0.000 0.000 0.268 469 T C 1.784 176.252 174.700 -0.386 0.000 1.057 469 T CA 1.650 63.632 62.100 -0.196 0.000 1.136 469 T CB -0.741 68.026 68.868 -0.168 0.000 0.874 469 T HN 0.232 nan 8.240 nan 0.000 0.466 470 T N 1.780 116.110 114.554 -0.373 0.000 2.746 470 T HA -0.023 4.328 4.350 0.000 0.000 0.267 470 T C 2.086 176.362 174.700 -0.708 0.000 1.039 470 T CA 1.259 63.060 62.100 -0.498 0.000 1.142 470 T CB -0.552 68.076 68.868 -0.400 0.000 0.866 470 T HN 0.252 nan 8.240 nan 0.000 0.444 471 V N 2.097 121.695 119.914 -0.526 0.000 2.453 471 V HA -0.088 4.032 4.120 0.000 0.000 0.247 471 V C 2.595 178.628 176.094 -0.101 0.000 1.048 471 V CA 1.465 63.481 62.300 -0.474 0.000 1.049 471 V CB -0.590 31.206 31.823 -0.045 0.000 0.672 471 V HN 0.552 nan 8.190 nan 0.000 0.457 472 V N -1.777 118.139 119.914 0.004 0.000 3.592 472 V HA -0.074 4.047 4.120 0.000 0.000 0.272 472 V C 1.767 177.995 176.094 0.224 0.000 1.228 472 V CA 1.049 63.433 62.300 0.140 0.000 1.173 472 V CB -1.015 30.869 31.823 0.100 0.000 0.873 472 V HN 0.588 nan 8.190 nan 0.000 0.476 473 Q N -0.482 119.401 119.800 0.137 0.000 2.369 473 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 473 Q C 0.499 176.671 176.000 0.287 0.000 0.963 473 Q CA 0.677 56.624 55.803 0.241 0.000 0.894 473 Q CB -0.063 28.732 28.738 0.095 0.000 0.965 473 Q HN 0.798 nan 8.270 nan 0.000 0.475 474 Y N 3.355 123.812 120.300 0.261 0.000 2.465 474 Y HA 0.070 4.620 4.550 0.000 0.000 0.331 474 Y C -2.013 173.988 175.900 0.169 0.000 1.102 474 Y CA -2.751 55.495 58.100 0.244 0.000 1.358 474 Y CB 0.832 39.456 38.460 0.274 0.000 1.213 474 Y HN -0.018 nan 8.280 nan 0.000 0.525 475 P HA 0.045 nan 4.420 nan 0.000 0.256 475 P C -1.247 175.984 177.300 -0.116 0.000 1.688 475 P CA 0.319 63.280 63.100 -0.231 0.000 1.162 475 P CB -0.029 31.513 31.700 -0.265 0.000 1.870 476 N N 3.232 122.016 118.700 0.139 0.000 2.478 476 N HA 0.098 4.838 4.740 0.000 0.000 0.291 476 N C 0.279 175.902 175.510 0.188 0.000 1.090 476 N CA -0.370 52.805 53.050 0.207 0.000 0.911 476 N CB 1.172 39.871 38.487 0.354 0.000 1.546 476 N HN -0.181 nan 8.380 nan 0.000 0.500 477 N N 2.095 120.891 118.700 0.160 0.000 2.244 477 N HA -0.093 4.648 4.740 0.000 0.000 0.183 477 N C 0.538 176.122 175.510 0.123 0.000 1.016 477 N CA 1.002 54.155 53.050 0.173 0.000 0.866 477 N CB 0.151 38.744 38.487 0.177 0.000 0.980 477 N HN 0.602 nan 8.380 nan 0.000 0.430 478 D N 0.775 121.240 120.400 0.108 0.000 2.117 478 D HA -0.088 4.553 4.640 0.000 0.000 0.198 478 D C 2.068 178.430 176.300 0.103 0.000 0.982 478 D CA 0.309 54.360 54.000 0.085 0.000 0.828 478 D CB -0.219 40.621 40.800 0.067 0.000 0.967 478 D HN 0.204 nan 8.370 nan 0.000 0.464 479 L N 0.497 121.803 121.223 0.137 0.000 2.017 479 L HA -0.141 4.199 4.340 0.000 0.000 0.208 479 L C 2.299 179.286 176.870 0.194 0.000 1.073 479 L CA 1.016 55.974 54.840 0.197 0.000 0.745 479 L CB -0.140 42.046 42.059 0.212 0.000 0.894 479 L HN -0.047 nan 8.230 nan 0.000 0.432 480 I N -0.448 120.197 120.570 0.125 0.000 2.179 480 I HA -0.317 3.853 4.170 0.000 0.000 0.242 480 I C 2.747 178.821 176.117 -0.072 0.000 1.088 480 I CA 1.240 62.549 61.300 0.016 0.000 1.357 480 I CB -0.385 37.596 38.000 -0.032 0.000 1.051 480 I HN 0.214 nan 8.210 nan 0.000 0.409 481 R N 0.569 121.046 120.500 -0.039 0.000 2.103 481 R HA -0.206 4.135 4.340 0.000 0.000 0.242 481 R C 2.360 178.626 176.300 -0.057 0.000 1.142 481 R CA 1.752 57.825 56.100 -0.045 0.000 0.960 481 R CB -0.444 29.861 30.300 0.009 0.000 0.858 481 R HN 0.424 nan 8.270 nan 0.000 0.439 482 A N 0.053 122.865 122.820 -0.014 0.000 1.930 482 A HA 0.010 4.330 4.320 0.000 0.000 0.215 482 A C 2.306 179.697 177.584 -0.323 0.000 1.176 482 A CA 1.388 53.414 52.037 -0.017 0.000 0.632 482 A CB -0.699 18.413 19.000 0.186 0.000 0.819 482 A HN 0.463 nan 8.150 nan 0.000 0.445 483 G N -0.719 107.744 108.800 -0.562 0.000 2.421 483 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 483 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 483 G C 1.556 176.099 174.900 -0.595 0.000 1.171 483 G CA 1.362 45.778 45.100 -1.140 0.000 0.775 483 G HN 0.504 nan 8.290 nan 0.000 0.543 484 C N 0.062 119.152 119.300 -0.350 0.000 2.440 484 C HA 0.098 4.559 4.460 0.000 0.000 0.278 484 C C 2.694 177.562 174.990 -0.203 0.000 1.295 484 C CA 0.922 59.783 59.018 -0.262 0.000 1.738 484 C CB -0.565 27.053 27.740 -0.204 0.000 1.987 484 C HN 0.531 nan 8.230 nan 0.000 0.492 485 K N 0.586 120.885 120.400 -0.169 0.000 2.032 485 K HA -0.206 4.115 4.320 0.000 0.000 0.209 485 K C 1.956 178.481 176.600 -0.125 0.000 1.048 485 K CA 1.432 57.658 56.287 -0.101 0.000 0.927 485 K CB -0.332 32.128 32.500 -0.067 0.000 0.712 485 K HN 0.358 nan 8.250 nan 0.000 0.441 486 L N 1.512 122.608 121.223 -0.211 0.000 2.093 486 L HA -0.096 4.245 4.340 0.000 0.000 0.208 486 L C 1.991 178.781 176.870 -0.133 0.000 1.085 486 L CA 1.309 56.029 54.840 -0.199 0.000 0.755 486 L CB -0.327 41.555 42.059 -0.295 0.000 0.904 486 L HN 0.215 nan 8.230 nan 0.000 0.435 487 L N -1.309 119.809 121.223 -0.174 0.000 2.012 487 L HA -0.258 4.082 4.340 0.000 0.000 0.210 487 L C 2.518 179.430 176.870 0.070 0.000 1.073 487 L CA 1.301 56.068 54.840 -0.122 0.000 0.748 487 L CB -0.720 41.099 42.059 -0.400 0.000 0.891 487 L HN 0.350 nan 8.230 nan 0.000 0.431 488 L N -0.118 121.107 121.223 0.004 0.000 2.013 488 L HA -0.304 4.037 4.340 0.000 0.000 0.212 488 L C 2.559 179.450 176.870 0.036 0.000 1.073 488 L CA 1.889 56.750 54.840 0.035 0.000 0.753 488 L CB -0.629 41.391 42.059 -0.065 0.000 0.890 488 L HN 0.289 nan 8.230 nan 0.000 0.432 489 Q N -1.138 118.664 119.800 0.003 0.000 2.224 489 Q HA -0.117 4.224 4.340 0.000 0.000 0.203 489 Q C 1.716 177.725 176.000 0.015 0.000 0.970 489 Q CA 1.721 57.520 55.803 -0.006 0.000 0.865 489 Q CB 0.066 28.780 28.738 -0.040 0.000 0.922 489 Q HN 0.605 nan 8.270 nan 0.000 0.445 490 V N -2.192 117.758 119.914 0.060 0.000 3.542 490 V HA 0.137 4.257 4.120 0.000 0.000 0.296 490 V C 1.603 177.770 176.094 0.121 0.000 1.364 490 V CA 0.666 63.027 62.300 0.102 0.000 1.118 490 V CB 0.140 32.078 31.823 0.191 0.000 0.972 490 V HN 0.299 nan 8.190 nan 0.000 0.430 491 S N 1.777 117.542 115.700 0.108 0.000 2.447 491 S HA -0.197 4.274 4.470 0.000 0.000 0.233 491 S C 1.473 176.011 174.600 -0.105 0.000 1.006 491 S CA 1.199 59.401 58.200 0.003 0.000 0.957 491 S CB -0.655 62.523 63.200 -0.037 0.000 0.773 491 S HN 0.831 nan 8.310 nan 0.000 0.507 492 D N 1.928 122.299 120.400 -0.048 0.000 2.324 492 D HA 0.244 4.885 4.640 0.000 0.000 0.235 492 D C 0.521 176.812 176.300 -0.017 0.000 1.095 492 D CA 0.183 54.155 54.000 -0.048 0.000 0.871 492 D CB -0.294 40.486 40.800 -0.033 0.000 0.906 492 D HN 0.506 nan 8.370 nan 0.000 0.522 493 A N 0.949 123.771 122.820 0.003 0.000 2.450 493 A HA 0.112 4.432 4.320 0.000 0.000 0.255 493 A C 1.197 178.790 177.584 0.015 0.000 1.096 493 A CA -0.391 51.661 52.037 0.026 0.000 0.778 493 A CB 0.464 19.501 19.000 0.061 0.000 1.031 493 A HN 0.041 nan 8.150 nan 0.000 0.494 494 K N 2.379 122.790 120.400 0.018 0.000 2.211 494 K HA -0.100 4.220 4.320 0.000 0.000 0.203 494 K C 2.038 178.653 176.600 0.025 0.000 1.050 494 K CA 1.325 57.621 56.287 0.015 0.000 0.945 494 K CB -0.106 32.397 32.500 0.006 0.000 0.732 494 K HN 0.806 nan 8.250 nan 0.000 0.451 495 A N 1.028 123.868 122.820 0.034 0.000 2.076 495 A HA -0.124 4.197 4.320 0.000 0.000 0.220 495 A C 1.873 179.480 177.584 0.038 0.000 1.160 495 A CA 1.107 53.166 52.037 0.037 0.000 0.653 495 A CB -0.554 18.473 19.000 0.044 0.000 0.801 495 A HN 0.199 nan 8.150 nan 0.000 0.455 496 L N -0.989 120.254 121.223 0.033 0.000 2.456 496 L HA -0.135 4.205 4.340 0.000 0.000 0.224 496 L C 2.750 179.647 176.870 0.045 0.000 1.148 496 L CA 0.621 55.480 54.840 0.031 0.000 0.825 496 L CB -0.287 41.772 42.059 0.000 0.000 0.937 496 L HN 0.428 nan 8.230 nan 0.000 0.450 497 A N -0.376 122.480 122.820 0.059 0.000 2.121 497 A HA -0.140 4.180 4.320 0.000 0.000 0.218 497 A C 2.167 179.848 177.584 0.162 0.000 1.154 497 A CA 1.306 53.422 52.037 0.132 0.000 0.679 497 A CB -0.116 18.950 19.000 0.110 0.000 0.795 497 A HN 0.284 nan 8.150 nan 0.000 0.458 498 K N -1.152 119.300 120.400 0.088 0.000 2.360 498 K HA 0.136 4.457 4.320 0.000 0.000 0.196 498 K C -0.115 176.515 176.600 0.049 0.000 1.049 498 K CA 0.191 56.510 56.287 0.052 0.000 1.049 498 K CB 0.681 33.195 32.500 0.024 0.000 0.881 498 K HN 0.222 nan 8.250 nan 0.000 0.542 499 T N 3.436 118.026 114.554 0.060 0.000 2.851 499 T HA 0.185 4.535 4.350 0.000 0.000 0.298 499 T C -2.610 172.127 174.700 0.061 0.000 0.977 499 T CA -1.364 60.760 62.100 0.041 0.000 1.126 499 T CB 0.960 69.847 68.868 0.032 0.000 0.916 499 T HN -0.129 nan 8.240 nan 0.000 0.529 500 P HA 0.150 nan 4.420 nan 0.000 0.260 500 P C 0.003 177.336 177.300 0.056 0.000 1.207 500 P CA 0.223 63.351 63.100 0.047 0.000 0.780 500 P CB 0.227 31.939 31.700 0.019 0.000 0.789 501 L N 2.389 123.662 121.223 0.083 0.000 2.766 501 L HA 0.111 4.451 4.340 0.000 0.000 0.242 501 L C 1.420 178.341 176.870 0.084 0.000 1.136 501 L CA 0.178 55.070 54.840 0.087 0.000 0.933 501 L CB -0.004 42.111 42.059 0.094 0.000 1.241 501 L HN 0.175 nan 8.230 nan 0.000 0.522 502 E N 0.427 120.671 120.200 0.074 0.000 2.204 502 E HA -0.136 4.214 4.350 0.000 0.000 0.195 502 E C 1.536 178.174 176.600 0.064 0.000 0.990 502 E CA 1.005 57.446 56.400 0.068 0.000 0.821 502 E CB 0.000 29.734 29.700 0.057 0.000 0.750 502 E HN 0.424 nan 8.360 nan 0.000 0.477 503 N N -0.636 118.097 118.700 0.055 0.000 2.545 503 N HA 0.132 4.872 4.740 0.000 0.000 0.190 503 N C 1.846 177.403 175.510 0.080 0.000 1.043 503 N CA 0.227 53.309 53.050 0.053 0.000 0.879 503 N CB 0.171 38.668 38.487 0.016 0.000 1.210 503 N HN 0.113 nan 8.380 nan 0.000 0.437 504 I N 1.421 122.029 120.570 0.064 0.000 2.118 504 I HA -0.271 3.899 4.170 0.000 0.000 0.241 504 I C 2.276 178.493 176.117 0.167 0.000 1.070 504 I CA 1.038 62.390 61.300 0.088 0.000 1.327 504 I CB -0.113 37.922 38.000 0.058 0.000 1.034 504 I HN 0.049 nan 8.210 nan 0.000 0.405 505 L N 1.283 122.597 121.223 0.153 0.000 1.994 505 L HA -0.084 4.256 4.340 0.000 0.000 0.208 505 L C -0.461 176.496 176.870 0.146 0.000 1.071 505 L CA 2.341 57.283 54.840 0.170 0.000 0.745 505 L CB -1.897 40.253 42.059 0.151 0.000 0.892 505 L HN 0.057 nan 8.230 nan 0.000 0.431 506 P HA -0.222 nan 4.420 nan 0.000 0.216 506 P C 1.741 179.108 177.300 0.111 0.000 1.150 506 P CA 1.406 64.569 63.100 0.105 0.000 0.837 506 P CB -0.239 31.518 31.700 0.096 0.000 0.786 507 F N 0.327 120.285 119.950 0.014 0.000 2.102 507 F HA -0.168 4.359 4.527 0.000 0.000 0.298 507 F C 1.952 177.747 175.800 -0.008 0.000 1.105 507 F CA 1.514 59.513 58.000 -0.002 0.000 1.239 507 F CB -0.944 38.045 39.000 -0.019 0.000 0.991 507 F HN -0.265 nan 8.300 nan 0.000 0.474 508 L N -0.121 121.109 121.223 0.013 0.000 2.083 508 L HA -0.238 4.103 4.340 0.000 0.000 0.209 508 L C 2.477 179.285 176.870 -0.103 0.000 1.083 508 L CA 1.140 55.917 54.840 -0.104 0.000 0.752 508 L CB -0.813 41.244 42.059 -0.003 0.000 0.899 508 L HN 0.254 nan 8.230 nan 0.000 0.433 509 L N -0.672 120.539 121.223 -0.020 0.000 2.046 509 L HA -0.214 4.127 4.340 0.000 0.000 0.208 509 L C 2.829 179.667 176.870 -0.053 0.000 1.077 509 L CA 1.187 56.028 54.840 0.002 0.000 0.747 509 L CB -0.485 41.605 42.059 0.051 0.000 0.896 509 L HN 0.207 nan 8.230 nan 0.000 0.432 510 R N 0.042 120.474 120.500 -0.114 0.000 2.073 510 R HA -0.206 4.134 4.340 0.000 0.000 0.234 510 R C 2.331 178.518 176.300 -0.189 0.000 1.134 510 R CA 1.472 57.487 56.100 -0.142 0.000 0.952 510 R CB -0.291 29.910 30.300 -0.165 0.000 0.850 510 R HN 0.160 nan 8.270 nan 0.000 0.433 511 L N 1.017 122.041 121.223 -0.332 0.000 2.012 511 L HA -0.177 4.164 4.340 0.000 0.000 0.210 511 L C 2.026 178.835 176.870 -0.100 0.000 1.073 511 L CA 1.760 56.433 54.840 -0.277 0.000 0.748 511 L CB -0.352 41.452 42.059 -0.424 0.000 0.891 511 L HN 0.228 nan 8.230 nan 0.000 0.431 512 I N -0.676 119.846 120.570 -0.080 0.000 2.286 512 I HA -0.301 3.869 4.170 0.000 0.000 0.248 512 I C 2.528 178.657 176.117 0.020 0.000 1.115 512 I CA 1.548 62.844 61.300 -0.006 0.000 1.392 512 I CB -0.365 37.645 38.000 0.015 0.000 1.065 512 I HN 0.431 nan 8.210 nan 0.000 0.418 513 E N 1.026 121.225 120.200 -0.002 0.000 2.077 513 E HA -0.240 4.110 4.350 0.000 0.000 0.193 513 E C 2.089 178.687 176.600 -0.004 0.000 0.989 513 E CA 1.628 58.030 56.400 0.003 0.000 0.800 513 E CB 0.070 29.765 29.700 -0.008 0.000 0.746 513 E HN 0.558 nan 8.360 nan 0.000 0.452 514 I N -1.504 119.060 120.570 -0.011 0.000 3.939 514 I HA 0.063 4.233 4.170 0.000 0.000 0.313 514 I C 0.375 176.487 176.117 -0.008 0.000 1.274 514 I CA 0.226 61.514 61.300 -0.019 0.000 1.301 514 I CB -0.772 37.205 38.000 -0.037 0.000 1.105 514 I HN -0.045 nan 8.210 nan 0.000 0.427 515 H N 5.580 124.622 119.070 -0.048 0.000 2.899 515 H HA 0.243 4.799 4.556 0.000 0.000 0.303 515 H C -1.594 173.727 175.328 -0.011 0.000 1.042 515 H CA -0.807 55.222 56.048 -0.032 0.000 1.479 515 H CB 0.977 30.718 29.762 -0.035 0.000 1.493 515 H HN 0.111 nan 8.280 nan 0.000 0.534 516 P HA -0.046 nan 4.420 nan 0.000 0.245 516 P C -0.373 176.957 177.300 0.049 0.000 1.212 516 P CA 0.513 63.573 63.100 -0.068 0.000 0.774 516 P CB 0.289 31.911 31.700 -0.129 0.000 0.999 517 D N 0.213 120.733 120.400 0.200 0.000 2.193 517 D HA 0.043 4.683 4.640 0.000 0.000 0.244 517 D C -0.038 176.378 176.300 0.194 0.000 1.064 517 D CA -0.409 53.709 54.000 0.197 0.000 0.845 517 D CB 1.578 42.488 40.800 0.183 0.000 1.148 517 D HN -0.301 nan 8.370 nan 0.000 0.464 518 D N 2.123 122.615 120.400 0.154 0.000 2.221 518 D HA -0.154 4.486 4.640 0.000 0.000 0.204 518 D C 1.472 177.858 176.300 0.144 0.000 0.982 518 D CA 0.953 55.048 54.000 0.158 0.000 0.857 518 D CB 0.333 41.204 40.800 0.118 0.000 0.934 518 D HN 0.529 nan 8.370 nan 0.000 0.475 519 E N 0.290 120.557 120.200 0.112 0.000 2.106 519 E HA -0.083 4.267 4.350 0.000 0.000 0.192 519 E C 2.405 179.083 176.600 0.130 0.000 0.984 519 E CA 0.283 56.755 56.400 0.121 0.000 0.806 519 E CB -0.163 29.581 29.700 0.072 0.000 0.750 519 E HN 0.184 nan 8.360 nan 0.000 0.458 520 V N 1.739 121.691 119.914 0.063 0.000 2.358 520 V HA -0.215 3.906 4.120 0.000 0.000 0.246 520 V C 2.328 178.435 176.094 0.022 0.000 1.047 520 V CA 1.045 63.322 62.300 -0.037 0.000 1.035 520 V CB -0.352 31.324 31.823 -0.246 0.000 0.658 520 V HN 0.188 nan 8.190 nan 0.000 0.452 521 I N -0.349 120.283 120.570 0.102 0.000 2.226 521 I HA -0.245 3.925 4.170 0.000 0.000 0.245 521 I C 2.394 178.589 176.117 0.130 0.000 1.100 521 I CA 1.856 63.231 61.300 0.124 0.000 1.374 521 I CB -1.402 36.714 38.000 0.193 0.000 1.057 521 I HN 0.434 nan 8.210 nan 0.000 0.413 522 Y N 2.104 122.422 120.300 0.030 0.000 2.145 522 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 522 Y C 2.793 178.700 175.900 0.012 0.000 1.145 522 Y CA 2.034 60.142 58.100 0.012 0.000 1.148 522 Y CB -0.412 38.045 38.460 -0.005 0.000 0.981 522 Y HN 0.076 nan 8.280 nan 0.000 0.507 523 S N 0.130 115.760 115.700 -0.117 0.000 2.355 523 S HA -0.117 4.354 4.470 0.000 0.000 0.222 523 S C 2.243 176.763 174.600 -0.132 0.000 1.031 523 S CA 1.147 59.223 58.200 -0.208 0.000 0.993 523 S CB -1.163 61.984 63.200 -0.088 0.000 0.859 523 S HN 0.718 nan 8.310 nan 0.000 0.453 524 G N 1.830 110.589 108.800 -0.069 0.000 2.421 524 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 524 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 524 G C 1.677 176.609 174.900 0.054 0.000 1.171 524 G CA 1.686 46.780 45.100 -0.010 0.000 0.775 524 G HN 0.626 nan 8.290 nan 0.000 0.543 525 T N -1.122 113.437 114.554 0.007 0.000 2.867 525 T HA 0.096 4.446 4.350 0.000 0.000 0.268 525 T C 2.420 177.088 174.700 -0.054 0.000 1.057 525 T CA 1.566 63.672 62.100 0.009 0.000 1.136 525 T CB -0.506 68.381 68.868 0.031 0.000 0.874 525 T HN 0.241 nan 8.240 nan 0.000 0.466 526 G N 0.547 109.256 108.800 -0.151 0.000 2.421 526 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 526 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 526 G C 1.246 176.084 174.900 -0.104 0.000 1.171 526 G CA 0.638 45.613 45.100 -0.208 0.000 0.775 526 G HN 0.496 nan 8.290 nan 0.000 0.543 527 F N 0.885 120.732 119.950 -0.172 0.000 2.126 527 F HA -0.059 4.468 4.527 0.001 0.000 0.299 527 F C 2.277 178.017 175.800 -0.100 0.000 1.096 527 F CA 1.404 59.332 58.000 -0.120 0.000 1.255 527 F CB -0.245 38.695 39.000 -0.100 0.000 0.997 527 F HN 0.115 nan 8.300 nan 0.000 0.479 528 L N 0.658 121.867 121.223 -0.022 0.000 2.012 528 L HA -0.198 4.143 4.340 0.000 0.000 0.210 528 L C 2.773 179.499 176.870 -0.240 0.000 1.073 528 L CA 2.298 57.078 54.840 -0.100 0.000 0.748 528 L CB -1.285 40.800 42.059 0.043 0.000 0.891 528 L HN 0.388 nan 8.230 nan 0.000 0.431 529 S N -0.892 114.684 115.700 -0.207 0.000 2.370 529 S HA -0.184 4.286 4.470 0.000 0.000 0.226 529 S C 1.851 176.275 174.600 -0.294 0.000 1.033 529 S CA 1.399 59.453 58.200 -0.244 0.000 1.011 529 S CB -0.798 62.292 63.200 -0.183 0.000 0.852 529 S HN 0.560 nan 8.310 nan 0.000 0.457 530 N N 1.065 119.582 118.700 -0.304 0.000 2.250 530 N HA 0.067 4.807 4.740 0.000 0.000 0.181 530 N C 1.830 177.123 175.510 -0.361 0.000 1.017 530 N CA 1.078 53.948 53.050 -0.300 0.000 0.866 530 N CB -0.838 37.498 38.487 -0.252 0.000 0.985 530 N HN 0.335 nan 8.380 nan 0.000 0.429 531 V N 1.632 121.233 119.914 -0.522 0.000 2.515 531 V HA -0.122 3.999 4.120 0.000 0.000 0.250 531 V C 2.187 178.077 176.094 -0.340 0.000 1.058 531 V CA 1.304 63.301 62.300 -0.505 0.000 1.064 531 V CB -0.222 31.134 31.823 -0.778 0.000 0.675 531 V HN 0.243 nan 8.190 nan 0.000 0.461 532 V N -0.720 118.985 119.914 -0.348 0.000 3.041 532 V HA 0.341 4.461 4.120 0.000 0.000 0.260 532 V C 1.309 177.193 176.094 -0.349 0.000 1.105 532 V CA 0.573 62.669 62.300 -0.339 0.000 1.125 532 V CB -1.285 30.259 31.823 -0.464 0.000 0.730 532 V HN 0.449 nan 8.190 nan 0.000 0.479 533 A N 0.578 123.182 122.820 -0.361 0.000 2.522 533 A HA 0.361 4.681 4.320 0.000 0.000 0.256 533 A C 0.723 178.112 177.584 -0.326 0.000 1.086 533 A CA 0.836 52.606 52.037 -0.446 0.000 0.763 533 A CB -1.167 17.552 19.000 -0.467 0.000 1.024 533 A HN 1.031 nan 8.150 nan 0.000 0.502 534 H N -0.171 118.807 119.070 -0.154 0.000 3.109 534 H HA -0.135 4.421 4.556 0.000 0.000 0.245 534 H C -0.445 174.827 175.328 -0.093 0.000 1.187 534 H CA 1.521 57.504 56.048 -0.108 0.000 1.136 534 H CB -1.545 28.167 29.762 -0.084 0.000 1.243 534 H HN 0.731 nan 8.280 nan 0.000 0.328 535 K N 0.716 121.079 120.400 -0.062 0.000 2.675 535 K HA 0.138 4.458 4.320 0.000 0.000 0.224 535 K C 0.515 177.015 176.600 -0.167 0.000 1.003 535 K CA -0.430 55.791 56.287 -0.109 0.000 1.034 535 K CB 1.842 34.213 32.500 -0.215 0.000 1.218 535 K HN -0.049 nan 8.250 nan 0.000 0.507 536 Q N 2.177 121.956 119.800 -0.034 0.000 2.030 536 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 536 Q C 2.086 178.087 176.000 0.002 0.000 0.986 536 Q CA 2.180 57.980 55.803 -0.006 0.000 0.843 536 Q CB -0.086 28.681 28.738 0.048 0.000 0.904 536 Q HN 0.747 nan 8.270 nan 0.000 0.420 537 H N -1.359 117.721 119.070 0.016 0.000 2.426 537 H HA -0.075 4.481 4.556 0.000 0.000 0.298 537 H C 1.837 177.188 175.328 0.039 0.000 1.107 537 H CA 1.662 57.726 56.048 0.027 0.000 1.298 537 H CB -0.687 29.087 29.762 0.020 0.000 1.377 537 H HN 0.203 nan 8.280 nan 0.000 0.519 538 V N 1.375 120.960 119.914 -0.549 0.000 2.379 538 V HA -0.190 3.930 4.120 0.000 0.000 0.245 538 V C 2.672 178.727 176.094 -0.065 0.000 1.044 538 V CA 1.948 64.071 62.300 -0.294 0.000 1.036 538 V CB -0.499 31.107 31.823 -0.362 0.000 0.664 538 V HN 0.252 nan 8.190 nan 0.000 0.453 539 K N 0.166 120.546 120.400 -0.034 0.000 2.074 539 K HA -0.217 4.103 4.320 0.000 0.000 0.209 539 K C 1.896 178.611 176.600 0.191 0.000 1.048 539 K CA 1.961 58.365 56.287 0.195 0.000 0.926 539 K CB -0.319 32.272 32.500 0.152 0.000 0.713 539 K HN 0.451 nan 8.250 nan 0.000 0.444 540 D N 0.457 120.916 120.400 0.099 0.000 2.117 540 D HA -0.131 4.510 4.640 0.000 0.000 0.197 540 D C 1.893 178.245 176.300 0.086 0.000 0.987 540 D CA 1.058 55.115 54.000 0.095 0.000 0.829 540 D CB -0.171 40.685 40.800 0.094 0.000 0.961 540 D HN 0.169 nan 8.370 nan 0.000 0.460 541 I N 1.424 122.043 120.570 0.082 0.000 2.127 541 I HA -0.299 3.872 4.170 0.000 0.000 0.241 541 I C 2.559 178.729 176.117 0.089 0.000 1.075 541 I CA 1.282 62.630 61.300 0.080 0.000 1.334 541 I CB -0.294 37.753 38.000 0.077 0.000 1.040 541 I HN -0.078 nan 8.210 nan 0.000 0.405 542 A N 0.970 123.864 122.820 0.123 0.000 1.873 542 A HA -0.237 4.083 4.320 0.000 0.000 0.218 542 A C 2.318 179.950 177.584 0.080 0.000 1.193 542 A CA 1.928 54.061 52.037 0.159 0.000 0.629 542 A CB -1.050 18.146 19.000 0.326 0.000 0.826 542 A HN 0.411 nan 8.150 nan 0.000 0.447 543 I N -0.929 119.652 120.570 0.019 0.000 2.208 543 I HA -0.282 3.888 4.170 0.000 0.000 0.245 543 I C 2.685 178.803 176.117 0.002 0.000 1.097 543 I CA 1.488 62.756 61.300 -0.054 0.000 1.363 543 I CB -0.279 37.695 38.000 -0.043 0.000 1.051 543 I HN 0.281 nan 8.210 nan 0.000 0.413 544 R N -0.032 120.484 120.500 0.027 0.000 2.237 544 R HA -0.030 4.310 4.340 0.000 0.000 0.219 544 R C 1.560 177.873 176.300 0.022 0.000 1.080 544 R CA 1.032 57.147 56.100 0.024 0.000 0.995 544 R CB -0.154 30.165 30.300 0.032 0.000 0.875 544 R HN 0.263 nan 8.270 nan 0.000 0.462 545 S N 0.665 116.387 115.700 0.035 0.000 2.582 545 S HA 0.109 4.579 4.470 0.000 0.000 0.234 545 S C -0.206 174.416 174.600 0.035 0.000 0.961 545 S CA -0.323 57.898 58.200 0.035 0.000 0.953 545 S CB 0.316 63.548 63.200 0.054 0.000 0.800 545 S HN 0.318 nan 8.310 nan 0.000 0.471 546 N N 0.801 119.522 118.700 0.035 0.000 2.776 546 N HA -0.193 4.547 4.740 0.000 0.000 0.250 546 N C 0.849 176.432 175.510 0.122 0.000 1.112 546 N CA 0.723 53.813 53.050 0.067 0.000 0.733 546 N CB -1.566 36.931 38.487 0.017 0.000 1.097 546 N HN 0.484 nan 8.380 nan 0.000 0.558 547 A N 0.003 122.881 122.820 0.096 0.000 1.917 547 A HA -0.143 4.177 4.320 0.000 0.000 0.219 547 A C 2.176 179.877 177.584 0.194 0.000 1.182 547 A CA 1.790 53.922 52.037 0.157 0.000 0.633 547 A CB -0.408 18.727 19.000 0.225 0.000 0.819 547 A HN 0.460 nan 8.150 nan 0.000 0.448 548 I N -2.441 118.189 120.570 0.099 0.000 2.202 548 I HA -0.215 3.956 4.170 0.000 0.000 0.242 548 I C 2.301 178.588 176.117 0.284 0.000 1.091 548 I CA 1.361 62.767 61.300 0.178 0.000 1.368 548 I CB -0.383 37.641 38.000 0.039 0.000 1.058 548 I HN 0.364 nan 8.210 nan 0.000 0.410 549 F N 0.709 120.720 119.950 0.102 0.000 2.120 549 F HA -0.308 4.219 4.527 0.000 0.000 0.300 549 F C 2.333 178.200 175.800 0.112 0.000 1.095 549 F CA 1.630 59.672 58.000 0.070 0.000 1.249 549 F CB -0.135 38.869 39.000 0.007 0.000 0.995 549 F HN 0.011 nan 8.300 nan 0.000 0.480 550 L N 0.121 121.549 121.223 0.342 0.000 2.046 550 L HA -0.182 4.158 4.340 0.000 0.000 0.208 550 L C 2.020 179.020 176.870 0.218 0.000 1.077 550 L CA 1.644 56.630 54.840 0.243 0.000 0.747 550 L CB -0.791 41.373 42.059 0.176 0.000 0.896 550 L HN 0.147 nan 8.230 nan 0.000 0.432 551 L N -0.969 120.414 121.223 0.267 0.000 2.043 551 L HA -0.291 4.049 4.340 0.000 0.000 0.212 551 L C 2.731 179.757 176.870 0.261 0.000 1.075 551 L CA 1.750 56.771 54.840 0.301 0.000 0.752 551 L CB -1.219 41.092 42.059 0.420 0.000 0.891 551 L HN 0.493 nan 8.230 nan 0.000 0.432 552 H N 0.259 119.358 119.070 0.048 0.000 2.353 552 H HA -0.141 4.416 4.556 0.000 0.000 0.300 552 H C 2.052 177.279 175.328 -0.169 0.000 1.090 552 H CA 2.038 57.877 56.048 -0.348 0.000 1.327 552 H CB 0.177 29.523 29.762 -0.693 0.000 1.383 552 H HN 0.267 nan 8.280 nan 0.000 0.508 553 T N 1.142 115.728 114.554 0.054 0.000 2.777 553 T HA -0.067 4.283 4.350 0.000 0.000 0.266 553 T C 2.354 177.029 174.700 -0.041 0.000 1.040 553 T CA 1.313 63.432 62.100 0.033 0.000 1.141 553 T CB -0.129 68.817 68.868 0.130 0.000 0.868 553 T HN 0.254 nan 8.240 nan 0.000 0.444 554 I N 0.492 121.072 120.570 0.018 0.000 2.252 554 I HA -0.084 4.086 4.170 0.000 0.000 0.245 554 I C 2.186 178.340 176.117 0.061 0.000 1.102 554 I CA 1.173 62.496 61.300 0.038 0.000 1.385 554 I CB -0.345 37.730 38.000 0.126 0.000 1.064 554 I HN 0.184 nan 8.210 nan 0.000 0.414 555 I N 0.005 120.606 120.570 0.050 0.000 2.226 555 I HA -0.282 3.888 4.170 0.000 0.000 0.245 555 I C 2.485 178.590 176.117 -0.019 0.000 1.100 555 I CA 1.311 62.650 61.300 0.065 0.000 1.374 555 I CB -0.325 37.687 38.000 0.019 0.000 1.057 555 I HN 0.121 nan 8.210 nan 0.000 0.413 556 S N 0.746 116.336 115.700 -0.184 0.000 2.447 556 S HA -0.164 4.307 4.470 0.000 0.000 0.233 556 S C 1.855 176.364 174.600 -0.151 0.000 1.006 556 S CA 1.191 59.267 58.200 -0.207 0.000 0.957 556 S CB -0.262 62.755 63.200 -0.305 0.000 0.773 556 S HN 0.524 nan 8.310 nan 0.000 0.507 557 K N 0.068 120.338 120.400 -0.217 0.000 2.366 557 K HA -0.020 4.301 4.320 0.000 0.000 0.198 557 K C -0.428 175.962 176.600 -0.349 0.000 1.044 557 K CA 0.533 56.632 56.287 -0.314 0.000 0.973 557 K CB -0.155 32.084 32.500 -0.434 0.000 0.767 557 K HN 0.269 nan 8.250 nan 0.000 0.475 558 Y N 2.689 122.968 120.300 -0.035 0.000 2.320 558 Y HA 0.309 4.859 4.550 0.000 0.000 0.324 558 Y C -1.845 174.037 175.900 -0.030 0.000 1.190 558 Y CA -2.977 55.107 58.100 -0.026 0.000 1.215 558 Y CB 0.521 38.969 38.460 -0.021 0.000 1.221 558 Y HN 0.059 nan 8.280 nan 0.000 0.486 559 P HA 0.187 nan 4.420 nan 0.000 0.277 559 P C -0.694 176.641 177.300 0.059 0.000 1.276 559 P CA -0.566 62.577 63.100 0.071 0.000 0.788 559 P CB 0.813 32.546 31.700 0.056 0.000 1.114 560 R N -0.135 120.380 120.500 0.025 0.000 2.734 560 R HA 0.099 4.440 4.340 0.000 0.000 0.266 560 R C 1.697 177.996 176.300 -0.001 0.000 1.044 560 R CA -0.311 55.792 56.100 0.006 0.000 1.128 560 R CB -0.130 30.169 30.300 -0.001 0.000 1.010 560 R HN 0.429 nan 8.270 nan 0.000 0.461 561 L N 1.546 122.756 121.223 -0.022 0.000 2.131 561 L HA -0.228 4.113 4.340 0.000 0.000 0.210 561 L C 1.706 178.560 176.870 -0.026 0.000 1.092 561 L CA 1.322 56.140 54.840 -0.036 0.000 0.759 561 L CB -0.552 41.471 42.059 -0.060 0.000 0.903 561 L HN 0.734 nan 8.230 nan 0.000 0.435 562 D N -0.342 120.046 120.400 -0.019 0.000 2.310 562 D HA -0.201 4.439 4.640 0.000 0.000 0.212 562 D C 1.308 177.607 176.300 -0.001 0.000 0.965 562 D CA 0.853 54.847 54.000 -0.010 0.000 0.879 562 D CB -0.335 40.462 40.800 -0.005 0.000 0.921 562 D HN 0.389 nan 8.370 nan 0.000 0.510 563 E N -0.359 119.842 120.200 0.002 0.000 2.403 563 E HA 0.209 4.560 4.350 0.000 0.000 0.188 563 E C -0.111 176.494 176.600 0.009 0.000 1.056 563 E CA -0.147 56.257 56.400 0.008 0.000 0.892 563 E CB 0.306 30.014 29.700 0.013 0.000 1.049 563 E HN 0.339 nan 8.360 nan 0.000 0.465 564 L N 0.907 122.131 121.223 0.001 0.000 2.319 564 L HA 0.204 4.544 4.340 0.000 0.000 0.281 564 L C 1.377 178.245 176.870 -0.004 0.000 1.005 564 L CA -0.360 54.480 54.840 -0.001 0.000 0.828 564 L CB 1.634 43.687 42.059 -0.011 0.000 1.227 564 L HN 0.049 nan 8.230 nan 0.000 0.415 565 T N -2.527 112.027 114.554 -0.000 0.000 2.901 565 T HA -0.015 4.335 4.350 0.000 0.000 0.252 565 T C 0.490 175.188 174.700 -0.003 0.000 1.035 565 T CA 0.019 62.119 62.100 0.000 0.000 1.142 565 T CB -0.204 68.666 68.868 0.003 0.000 0.869 565 T HN 0.567 nan 8.240 nan 0.000 0.442 566 D N 2.209 122.606 120.400 -0.005 0.000 2.383 566 D HA 0.423 5.064 4.640 0.000 0.000 0.252 566 D C 1.202 177.492 176.300 -0.017 0.000 1.166 566 D CA 0.101 54.096 54.000 -0.009 0.000 0.879 566 D CB 1.342 42.137 40.800 -0.008 0.000 1.164 566 D HN 0.312 nan 8.370 nan 0.000 0.462 567 A N 3.988 126.798 122.820 -0.016 0.000 1.902 567 A HA -0.081 4.239 4.320 0.000 0.000 0.217 567 A C -0.308 177.254 177.584 -0.036 0.000 1.181 567 A CA 1.029 53.053 52.037 -0.022 0.000 0.623 567 A CB -1.300 17.691 19.000 -0.014 0.000 0.818 567 A HN 0.492 nan 8.150 nan 0.000 0.443 568 P HA -0.163 nan 4.420 nan 0.000 0.216 568 P C 1.511 178.769 177.300 -0.071 0.000 1.153 568 P CA 1.795 64.863 63.100 -0.053 0.000 0.848 568 P CB 0.005 31.680 31.700 -0.042 0.000 0.787 569 K N 0.154 120.521 120.400 -0.056 0.000 2.103 569 K HA -0.093 4.227 4.320 0.000 0.000 0.204 569 K C 2.295 178.842 176.600 -0.088 0.000 1.052 569 K CA 1.158 57.407 56.287 -0.063 0.000 0.945 569 K CB -0.490 31.991 32.500 -0.031 0.000 0.722 569 K HN -0.212 nan 8.250 nan 0.000 0.443 570 R N 0.257 120.715 120.500 -0.071 0.000 2.081 570 R HA -0.126 4.214 4.340 0.000 0.000 0.235 570 R C 1.945 178.185 176.300 -0.100 0.000 1.131 570 R CA 1.934 57.987 56.100 -0.080 0.000 0.960 570 R CB -0.429 29.840 30.300 -0.052 0.000 0.856 570 R HN 0.317 nan 8.270 nan 0.000 0.436 571 N N -0.026 118.619 118.700 -0.091 0.000 2.223 571 N HA -0.160 4.580 4.740 0.000 0.000 0.185 571 N C 1.732 177.154 175.510 -0.146 0.000 1.016 571 N CA 1.040 54.030 53.050 -0.100 0.000 0.863 571 N CB 0.048 38.484 38.487 -0.086 0.000 0.983 571 N HN 0.043 nan 8.380 nan 0.000 0.429 572 R N -0.130 120.264 120.500 -0.177 0.000 2.066 572 R HA 0.069 4.409 4.340 0.000 0.000 0.232 572 R C 1.938 178.106 176.300 -0.220 0.000 1.131 572 R CA 0.907 56.868 56.100 -0.233 0.000 0.955 572 R CB -0.851 29.323 30.300 -0.211 0.000 0.851 572 R HN 0.068 nan 8.270 nan 0.000 0.432 573 V N -0.258 119.486 119.914 -0.283 0.000 2.392 573 V HA -0.333 3.787 4.120 0.000 0.000 0.249 573 V C 2.533 178.451 176.094 -0.292 0.000 1.059 573 V CA 1.892 63.906 62.300 -0.478 0.000 1.051 573 V CB -0.614 30.892 31.823 -0.529 0.000 0.658 573 V HN 0.565 nan 8.190 nan 0.000 0.455 574 C N 0.354 119.545 119.300 -0.181 0.000 2.453 574 C HA -0.154 4.306 4.460 0.000 0.000 0.277 574 C C 2.707 177.660 174.990 -0.061 0.000 1.262 574 C CA 1.516 60.468 59.018 -0.110 0.000 1.718 574 C CB -0.910 26.777 27.740 -0.089 0.000 2.031 574 C HN 0.661 nan 8.230 nan 0.000 0.480 575 E N 0.221 120.398 120.200 -0.039 0.000 2.153 575 E HA -0.142 4.208 4.350 0.000 0.000 0.194 575 E C 1.966 178.643 176.600 0.129 0.000 0.988 575 E CA 1.374 57.814 56.400 0.066 0.000 0.811 575 E CB -0.115 29.643 29.700 0.097 0.000 0.746 575 E HN 0.706 nan 8.360 nan 0.000 0.466 576 I N 0.751 121.366 120.570 0.074 0.000 2.163 576 I HA -0.273 3.898 4.170 0.000 0.000 0.240 576 I C 2.288 178.434 176.117 0.049 0.000 1.081 576 I CA 1.103 62.454 61.300 0.085 0.000 1.353 576 I CB -0.215 37.793 38.000 0.014 0.000 1.054 576 I HN 0.102 nan 8.210 nan 0.000 0.407 577 I N 0.037 120.607 120.570 -0.001 0.000 2.264 577 I HA -0.375 3.796 4.170 0.000 0.000 0.248 577 I C 2.846 178.970 176.117 0.013 0.000 1.111 577 I CA 1.107 62.421 61.300 0.022 0.000 1.382 577 I CB -0.459 37.537 38.000 -0.006 0.000 1.060 577 I HN 0.458 nan 8.210 nan 0.000 0.418 578 C N 1.398 120.698 119.300 0.001 0.000 2.429 578 C HA -0.162 4.298 4.460 0.000 0.000 0.277 578 C C 2.775 177.758 174.990 -0.012 0.000 1.262 578 C CA 1.334 60.347 59.018 -0.008 0.000 1.733 578 C CB -1.335 26.405 27.740 0.001 0.000 2.010 578 C HN 0.518 nan 8.230 nan 0.000 0.483 579 N N 0.331 119.034 118.700 0.004 0.000 2.069 579 N HA -0.129 4.611 4.740 0.000 0.000 0.191 579 N C 1.717 177.215 175.510 -0.020 0.000 1.031 579 N CA 1.954 54.991 53.050 -0.023 0.000 0.852 579 N CB -0.910 37.561 38.487 -0.026 0.000 1.018 579 N HN 0.579 nan 8.380 nan 0.000 0.423 580 C N 0.793 120.106 119.300 0.023 0.000 2.432 580 C HA 0.011 4.471 4.460 0.000 0.000 0.277 580 C C 2.825 177.821 174.990 0.010 0.000 1.249 580 C CA 0.221 59.272 59.018 0.055 0.000 1.725 580 C CB -1.232 26.580 27.740 0.121 0.000 2.028 580 C HN 0.409 nan 8.230 nan 0.000 0.477 581 L N 0.095 121.304 121.223 -0.024 0.000 2.141 581 L HA -0.113 4.227 4.340 0.000 0.000 0.209 581 L C 2.824 179.620 176.870 -0.124 0.000 1.094 581 L CA 1.247 56.028 54.840 -0.098 0.000 0.763 581 L CB -0.687 41.310 42.059 -0.102 0.000 0.908 581 L HN 0.329 nan 8.230 nan 0.000 0.437 582 R N -0.364 120.074 120.500 -0.104 0.000 2.092 582 R HA -0.125 4.215 4.340 0.000 0.000 0.231 582 R C 2.253 178.443 176.300 -0.184 0.000 1.119 582 R CA 1.787 57.807 56.100 -0.133 0.000 0.970 582 R CB -0.144 30.087 30.300 -0.116 0.000 0.864 582 R HN 0.299 nan 8.270 nan 0.000 0.440 583 T N 1.481 115.934 114.554 -0.169 0.000 2.777 583 T HA -0.145 4.205 4.350 0.000 0.000 0.266 583 T C 1.628 176.172 174.700 -0.261 0.000 1.040 583 T CA 1.018 62.966 62.100 -0.253 0.000 1.141 583 T CB -0.223 68.566 68.868 -0.132 0.000 0.868 583 T HN 0.116 nan 8.240 nan 0.000 0.444 584 L N 2.267 123.436 121.223 -0.089 0.000 2.013 584 L HA -0.128 4.212 4.340 0.000 0.000 0.212 584 L C 1.872 178.700 176.870 -0.070 0.000 1.073 584 L CA 1.798 56.619 54.840 -0.031 0.000 0.753 584 L CB -0.866 41.005 42.059 -0.313 0.000 0.890 584 L HN 0.113 nan 8.230 nan 0.000 0.432 585 N N 0.002 118.610 118.700 -0.153 0.000 2.188 585 N HA -0.147 4.593 4.740 0.000 0.000 0.184 585 N C 1.540 176.946 175.510 -0.173 0.000 1.018 585 N CA 1.261 54.226 53.050 -0.142 0.000 0.858 585 N CB -0.660 37.742 38.487 -0.141 0.000 0.989 585 N HN 0.432 nan 8.380 nan 0.000 0.426 586 N N 0.301 118.835 118.700 -0.277 0.000 2.289 586 N HA -0.058 4.683 4.740 0.000 0.000 0.184 586 N C 1.295 176.581 175.510 -0.373 0.000 1.016 586 N CA 0.568 53.396 53.050 -0.369 0.000 0.872 586 N CB -0.293 37.900 38.487 -0.490 0.000 0.973 586 N HN 0.209 nan 8.380 nan 0.000 0.433 587 F N 1.067 120.900 119.950 -0.195 0.000 2.149 587 F HA 0.127 4.655 4.527 0.000 0.000 0.294 587 F C 1.496 177.060 175.800 -0.395 0.000 1.095 587 F CA 0.092 57.933 58.000 -0.265 0.000 1.276 587 F CB -0.839 38.111 39.000 -0.083 0.000 1.023 587 F HN -0.115 nan 8.300 nan 0.000 0.480 592 I N 4.594 125.278 120.570 0.189 0.000 2.342 592 I HA 0.205 4.376 4.170 0.000 0.000 0.291 592 I C -1.341 174.828 176.117 0.086 0.000 1.010 592 I CA -1.531 59.838 61.300 0.115 0.000 1.308 592 I CB 0.796 38.836 38.000 0.067 0.000 1.400 592 I HN -0.417 nan 8.210 nan 0.000 0.488 593 P HA 0.023 nan 4.420 nan 0.000 0.257 593 P C -0.274 177.055 177.300 0.047 0.000 1.189 593 P CA 0.232 63.372 63.100 0.067 0.000 0.780 593 P CB -0.172 31.564 31.700 0.060 0.000 0.772 594 T N 3.419 117.998 114.554 0.041 0.000 2.758 594 T HA 0.435 4.785 4.350 0.000 0.000 0.285 594 T C -1.233 173.483 174.700 0.027 0.000 0.981 594 T CA -2.170 59.948 62.100 0.029 0.000 0.965 594 T CB 0.653 69.533 68.868 0.020 0.000 0.927 594 T HN 0.015 nan 8.240 nan 0.000 0.448 595 P HA -0.181 nan 4.420 nan 0.000 0.217 595 P C 2.006 179.317 177.300 0.018 0.000 1.151 595 P CA 1.694 64.807 63.100 0.021 0.000 0.849 595 P CB -0.009 31.702 31.700 0.018 0.000 0.787 596 N N -0.758 117.952 118.700 0.016 0.000 2.247 596 N HA -0.129 4.611 4.740 0.000 0.000 0.189 596 N C 1.532 177.052 175.510 0.016 0.000 1.009 596 N CA 1.983 55.042 53.050 0.014 0.000 0.872 596 N CB -1.304 37.190 38.487 0.011 0.000 0.980 596 N HN 0.379 nan 8.380 nan 0.000 0.436 597 G N -3.887 104.926 108.800 0.021 0.000 2.159 597 G HA2 0.266 4.226 3.960 0.000 0.000 0.170 597 G HA3 0.266 4.226 3.960 0.000 0.000 0.170 597 G C 0.321 175.238 174.900 0.029 0.000 1.007 597 G CA 1.189 46.304 45.100 0.025 0.000 0.672 597 G HN 1.495 nan 8.290 nan 0.000 0.507 598 E N 0.619 120.836 120.200 0.028 0.000 2.338 598 E HA 0.555 4.905 4.350 0.000 0.000 0.231 598 E C 0.602 177.229 176.600 0.045 0.000 1.231 598 E CA 0.556 56.974 56.400 0.030 0.000 1.490 598 E CB -0.497 29.213 29.700 0.017 0.000 1.360 598 E HN 0.524 nan 8.360 nan 0.000 0.435 599 T N 1.921 116.511 114.554 0.059 0.000 2.933 599 T HA 0.134 4.485 4.350 0.000 0.000 0.263 599 T C 0.265 175.033 174.700 0.115 0.000 0.925 599 T CA 0.192 62.345 62.100 0.089 0.000 1.156 599 T CB -0.280 68.638 68.868 0.083 0.000 0.916 599 T HN 0.419 nan 8.240 nan 0.000 0.601 600 K N 2.683 123.171 120.400 0.148 0.000 2.237 600 K HA 0.267 4.588 4.320 0.000 0.000 0.270 600 K C 0.013 176.799 176.600 0.311 0.000 1.015 600 K CA -0.433 55.974 56.287 0.201 0.000 0.949 600 K CB 0.585 33.192 32.500 0.178 0.000 0.976 600 K HN 0.382 nan 8.250 nan 0.000 0.472 601 T N 1.801 116.497 114.554 0.237 0.000 2.795 601 T HA 0.441 4.791 4.350 0.000 0.000 0.282 601 T C -0.352 174.421 174.700 0.121 0.000 0.980 601 T CA -0.897 61.301 62.100 0.163 0.000 1.012 601 T CB 1.597 70.509 68.868 0.073 0.000 0.936 601 T HN 0.620 nan 8.240 nan 0.000 0.457 602 A N 2.712 125.456 122.820 -0.128 0.000 2.401 602 A HA 0.683 5.003 4.320 0.000 0.000 0.259 602 A C 0.933 178.306 177.584 -0.352 0.000 1.103 602 A CA -0.460 51.291 52.037 -0.477 0.000 0.789 602 A CB -0.011 18.219 19.000 -1.284 0.000 1.035 602 A HN 1.011 nan 8.150 nan 0.000 0.491 603 G N 1.310 109.957 108.800 -0.255 0.000 2.562 603 G HA2 0.465 4.425 3.960 0.000 0.000 0.275 603 G HA3 0.465 4.425 3.960 0.000 0.000 0.275 603 G C -1.213 173.510 174.900 -0.295 0.000 1.196 603 G CA -0.955 44.022 45.100 -0.205 0.000 0.908 603 G HN 0.488 nan 8.290 nan 0.000 0.524 604 P HA -0.159 nan 4.420 nan 0.000 0.218 604 P C 1.300 178.489 177.300 -0.185 0.000 1.148 604 P CA 0.897 63.874 63.100 -0.205 0.000 0.822 604 P CB 0.267 31.891 31.700 -0.127 0.000 0.784 605 N N 0.754 119.369 118.700 -0.142 0.000 2.025 605 N HA -0.181 4.559 4.740 0.000 0.000 0.194 605 N C 1.655 177.088 175.510 -0.129 0.000 1.044 605 N CA 1.767 54.758 53.050 -0.098 0.000 0.851 605 N CB -0.682 37.769 38.487 -0.061 0.000 1.036 605 N HN 0.016 nan 8.380 nan 0.000 0.422 606 E N 0.495 120.576 120.200 -0.198 0.000 2.097 606 E HA -0.158 4.193 4.350 0.000 0.000 0.196 606 E C 2.013 178.357 176.600 -0.427 0.000 1.000 606 E CA 1.360 57.582 56.400 -0.295 0.000 0.804 606 E CB -0.092 29.342 29.700 -0.443 0.000 0.740 606 E HN 0.409 nan 8.360 nan 0.000 0.454 607 K N 0.317 120.363 120.400 -0.590 0.000 2.026 607 K HA -0.220 4.100 4.320 0.000 0.000 0.208 607 K C 2.351 178.813 176.600 -0.231 0.000 1.048 607 K CA 1.743 57.610 56.287 -0.701 0.000 0.929 607 K CB -0.172 31.857 32.500 -0.786 0.000 0.713 607 K HN 0.291 nan 8.250 nan 0.000 0.439 608 Q N 0.694 120.401 119.800 -0.154 0.000 2.167 608 Q HA -0.175 4.166 4.340 0.000 0.000 0.202 608 Q C 1.881 177.849 176.000 -0.052 0.000 0.970 608 Q CA 1.228 56.996 55.803 -0.058 0.000 0.855 608 Q CB -0.155 28.577 28.738 -0.010 0.000 0.911 608 Q HN 0.315 nan 8.270 nan 0.000 0.438 609 Q N 0.660 120.446 119.800 -0.023 0.000 2.016 609 Q HA -0.100 4.241 4.340 0.000 0.000 0.200 609 Q C 2.340 178.356 176.000 0.027 0.000 0.978 609 Q CA 1.786 57.572 55.803 -0.030 0.000 0.833 609 Q CB -0.051 28.730 28.738 0.071 0.000 0.895 609 Q HN 0.275 nan 8.270 nan 0.000 0.427 610 V N 0.259 120.235 119.914 0.103 0.000 2.407 610 V HA -0.288 3.832 4.120 0.000 0.000 0.248 610 V C 2.193 178.430 176.094 0.239 0.000 1.055 610 V CA 1.374 63.815 62.300 0.236 0.000 1.049 610 V CB -0.441 31.557 31.823 0.291 0.000 0.662 610 V HN 0.515 nan 8.190 nan 0.000 0.455 611 C N -0.537 118.854 119.300 0.152 0.000 2.448 611 C HA -0.047 4.414 4.460 0.000 0.000 0.280 611 C C 2.623 177.614 174.990 0.001 0.000 1.398 611 C CA 0.207 59.285 59.018 0.100 0.000 1.774 611 C CB -1.027 26.764 27.740 0.086 0.000 1.888 611 C HN 0.515 nan 8.230 nan 0.000 0.519 612 K N 0.444 120.762 120.400 -0.135 0.000 2.160 612 K HA -0.149 4.171 4.320 0.000 0.000 0.206 612 K C 1.342 177.802 176.600 -0.234 0.000 1.047 612 K CA 1.417 57.469 56.287 -0.390 0.000 0.930 612 K CB -0.349 31.588 32.500 -0.937 0.000 0.720 612 K HN 0.507 nan 8.250 nan 0.000 0.450 613 F N 0.684 120.617 119.950 -0.029 0.000 2.699 613 F HA -0.071 4.456 4.527 0.000 0.000 0.298 613 F C 1.625 177.455 175.800 0.051 0.000 1.154 613 F CA 0.502 58.535 58.000 0.056 0.000 1.457 613 F CB -0.145 38.871 39.000 0.026 0.000 1.106 613 F HN 0.037 nan 8.300 nan 0.000 0.585 614 I N -3.128 117.536 120.570 0.158 0.000 3.928 614 I HA 0.178 4.348 4.170 0.000 0.000 0.335 614 I C 0.343 176.500 176.117 0.065 0.000 1.325 614 I CA -0.380 60.992 61.300 0.120 0.000 1.107 614 I CB -0.963 37.095 38.000 0.096 0.000 1.014 614 I HN -0.158 nan 8.210 nan 0.000 0.400 615 E N 1.606 121.825 120.200 0.031 0.000 2.415 615 E HA 0.102 4.453 4.350 0.000 0.000 0.262 615 E C 1.415 178.035 176.600 0.033 0.000 1.038 615 E CA 0.324 56.731 56.400 0.013 0.000 0.921 615 E CB 1.077 30.767 29.700 -0.016 0.000 0.950 615 E HN 0.549 nan 8.360 nan 0.000 0.438 616 I N -0.455 120.127 120.570 0.020 0.000 2.394 616 I HA -0.190 3.980 4.170 0.000 0.000 0.251 616 I C 1.697 177.822 176.117 0.013 0.000 1.136 616 I CA 1.158 62.469 61.300 0.019 0.000 1.425 616 I CB -0.134 37.872 38.000 0.009 0.000 1.079 616 I HN 0.414 nan 8.210 nan 0.000 0.425 617 D N 1.541 121.945 120.400 0.008 0.000 2.097 617 D HA -0.181 4.460 4.640 0.000 0.000 0.195 617 D C 2.105 178.389 176.300 -0.026 0.000 0.989 617 D CA 1.451 55.445 54.000 -0.009 0.000 0.827 617 D CB -0.082 40.710 40.800 -0.013 0.000 0.966 617 D HN 0.518 nan 8.370 nan 0.000 0.456 618 I N -0.134 120.417 120.570 -0.031 0.000 2.439 618 I HA -0.149 4.021 4.170 0.000 0.000 0.251 618 I C 2.167 178.299 176.117 0.024 0.000 1.139 618 I CA 0.394 61.654 61.300 -0.066 0.000 1.438 618 I CB 0.110 38.000 38.000 -0.183 0.000 1.085 618 I HN 0.042 nan 8.210 nan 0.000 0.427 619 L N 0.488 121.755 121.223 0.073 0.000 2.012 619 L HA -0.274 4.066 4.340 0.000 0.000 0.210 619 L C 2.527 179.432 176.870 0.059 0.000 1.073 619 L CA 1.605 56.528 54.840 0.137 0.000 0.748 619 L CB -0.595 41.537 42.059 0.123 0.000 0.891 619 L HN 0.173 nan 8.230 nan 0.000 0.431 620 K N 0.077 120.479 120.400 0.004 0.000 2.032 620 K HA -0.202 4.118 4.320 0.000 0.000 0.209 620 K C 2.155 178.720 176.600 -0.060 0.000 1.048 620 K CA 1.482 57.742 56.287 -0.044 0.000 0.927 620 K CB -0.061 32.422 32.500 -0.028 0.000 0.712 620 K HN 0.258 nan 8.250 nan 0.000 0.441 621 K N 0.582 120.963 120.400 -0.032 0.000 2.057 621 K HA -0.047 4.274 4.320 0.000 0.000 0.207 621 K C 1.210 177.798 176.600 -0.021 0.000 1.049 621 K CA 0.646 56.914 56.287 -0.031 0.000 0.931 621 K CB -0.140 32.341 32.500 -0.031 0.000 0.714 621 K HN 0.054 nan 8.250 nan 0.000 0.440 625 C N 2.198 121.462 119.300 -0.061 0.000 2.419 625 C HA 0.220 4.680 4.460 0.000 0.000 0.281 625 C C 2.291 177.221 174.990 -0.100 0.000 1.336 625 C CA 1.055 60.029 59.018 -0.073 0.000 1.770 625 C CB -1.455 26.251 27.740 -0.056 0.000 1.929 625 C HN 0.627 nan 8.230 nan 0.000 0.509 626 L N 1.429 122.622 121.223 -0.050 0.000 2.240 626 L HA 0.011 4.351 4.340 0.000 0.000 0.211 626 L C 2.375 179.213 176.870 -0.053 0.000 1.106 626 L CA 2.212 57.034 54.840 -0.029 0.000 0.793 626 L CB -0.384 41.716 42.059 0.068 0.000 0.927 626 L HN 0.461 nan 8.230 nan 0.000 0.446 627 S N -2.890 112.812 115.700 0.003 0.000 2.733 627 S HA 0.086 4.556 4.470 0.000 0.000 0.247 627 S C 0.783 175.372 174.600 -0.019 0.000 1.043 627 S CA -0.265 57.956 58.200 0.036 0.000 1.066 627 S CB -1.213 62.129 63.200 0.238 0.000 1.045 627 S HN 0.352 nan 8.310 nan 0.000 0.586 628 C N 1.980 121.244 119.300 -0.061 0.000 2.679 628 C HA 0.747 5.208 4.460 0.000 0.000 0.417 628 C C 0.797 175.739 174.990 -0.080 0.000 1.302 628 C CA -0.024 58.962 59.018 -0.053 0.000 1.973 628 C CB -0.942 26.765 27.740 -0.056 0.000 2.715 628 C HN 0.794 nan 8.230 nan 0.000 0.628 633 T N 2.606 117.197 114.554 0.063 0.000 2.937 633 T HA 0.601 4.952 4.350 0.000 0.000 0.297 633 T C -1.790 172.938 174.700 0.047 0.000 0.991 633 T CA -1.026 61.092 62.100 0.029 0.000 0.990 633 T CB 2.109 70.975 68.868 -0.003 0.000 0.991 633 T HN 0.205 nan 8.240 nan 0.000 0.440 634 P HA -0.055 nan 4.420 nan 0.000 0.217 634 P C 1.604 178.925 177.300 0.036 0.000 1.148 634 P CA 0.911 64.030 63.100 0.032 0.000 0.828 634 P CB 0.006 31.711 31.700 0.008 0.000 0.783 635 G N -0.624 108.185 108.800 0.015 0.000 2.712 635 G HA2 -0.131 3.830 3.960 0.000 0.000 0.212 635 G HA3 -0.131 3.830 3.960 0.000 0.000 0.212 635 G C 1.392 176.304 174.900 0.019 0.000 1.142 635 G CA -0.037 45.070 45.100 0.012 0.000 0.789 635 G HN 0.169 nan 8.290 nan 0.000 0.535 636 L N 0.473 121.710 121.223 0.025 0.000 2.043 636 L HA -0.053 4.287 4.340 0.000 0.000 0.212 636 L C 2.542 179.426 176.870 0.022 0.000 1.075 636 L CA 1.469 56.296 54.840 -0.021 0.000 0.752 636 L CB -0.489 41.533 42.059 -0.063 0.000 0.891 636 L HN 0.233 nan 8.230 nan 0.000 0.432 637 L N -0.419 120.920 121.223 0.194 0.000 2.017 637 L HA -0.228 4.113 4.340 0.000 0.000 0.208 637 L C 2.467 179.409 176.870 0.120 0.000 1.073 637 L CA 2.161 57.166 54.840 0.275 0.000 0.745 637 L CB -0.815 41.395 42.059 0.251 0.000 0.894 637 L HN 0.508 nan 8.230 nan 0.000 0.432 638 E N -1.085 119.155 120.200 0.066 0.000 2.152 638 E HA -0.215 4.135 4.350 0.000 0.000 0.192 638 E C 2.171 178.778 176.600 0.013 0.000 0.983 638 E CA 0.934 57.353 56.400 0.031 0.000 0.818 638 E CB -0.123 29.589 29.700 0.020 0.000 0.758 638 E HN 0.456 nan 8.360 nan 0.000 0.467 639 L N 1.277 122.501 121.223 0.002 0.000 2.017 639 L HA -0.139 4.201 4.340 0.000 0.000 0.208 639 L C 2.163 179.021 176.870 -0.020 0.000 1.073 639 L CA 1.740 56.568 54.840 -0.021 0.000 0.745 639 L CB -0.232 41.802 42.059 -0.042 0.000 0.894 639 L HN -0.019 nan 8.230 nan 0.000 0.432 640 R N -1.303 119.186 120.500 -0.019 0.000 2.115 640 R HA -0.086 4.255 4.340 0.000 0.000 0.226 640 R C 2.504 178.831 176.300 0.045 0.000 1.100 640 R CA 1.178 57.276 56.100 -0.002 0.000 0.980 640 R CB -0.537 29.738 30.300 -0.041 0.000 0.875 640 R HN 0.430 nan 8.270 nan 0.000 0.445 641 S N -0.083 115.646 115.700 0.048 0.000 2.368 641 S HA -0.122 4.348 4.470 0.000 0.000 0.225 641 S C 1.742 176.355 174.600 0.021 0.000 1.030 641 S CA 1.708 59.934 58.200 0.044 0.000 0.999 641 S CB -0.108 63.111 63.200 0.031 0.000 0.844 641 S HN 0.302 nan 8.310 nan 0.000 0.459 642 T N 2.117 116.670 114.554 -0.002 0.000 2.857 642 T HA 0.109 4.459 4.350 0.000 0.000 0.266 642 T C 1.692 176.362 174.700 -0.050 0.000 1.048 642 T CA 1.179 63.260 62.100 -0.031 0.000 1.139 642 T CB -0.270 68.572 68.868 -0.043 0.000 0.874 642 T HN 0.378 nan 8.240 nan 0.000 0.455 643 I N 0.838 121.387 120.570 -0.035 0.000 2.226 643 I HA -0.128 4.042 4.170 0.000 0.000 0.245 643 I C 2.199 178.323 176.117 0.012 0.000 1.100 643 I CA 1.147 62.406 61.300 -0.069 0.000 1.374 643 I CB -0.377 37.624 38.000 0.002 0.000 1.057 643 I HN 0.204 nan 8.210 nan 0.000 0.413 644 L N -0.083 121.212 121.223 0.120 0.000 2.042 644 L HA -0.219 4.122 4.340 0.000 0.000 0.210 644 L C 2.794 179.743 176.870 0.131 0.000 1.076 644 L CA 1.151 56.110 54.840 0.198 0.000 0.749 644 L CB -0.691 41.456 42.059 0.147 0.000 0.893 644 L HN 0.230 nan 8.230 nan 0.000 0.432 645 R N -0.011 120.515 120.500 0.043 0.000 2.081 645 R HA -0.123 4.217 4.340 0.000 0.000 0.235 645 R C 2.453 178.734 176.300 -0.032 0.000 1.131 645 R CA 1.668 57.772 56.100 0.007 0.000 0.960 645 R CB -0.404 29.883 30.300 -0.023 0.000 0.856 645 R HN 0.279 nan 8.270 nan 0.000 0.436 646 S N 0.450 116.081 115.700 -0.116 0.000 2.365 646 S HA -0.144 4.327 4.470 0.000 0.000 0.225 646 S C 1.717 176.208 174.600 -0.183 0.000 1.039 646 S CA 1.448 59.514 58.200 -0.223 0.000 1.033 646 S CB -0.319 62.654 63.200 -0.379 0.000 0.887 646 S HN 0.219 nan 8.310 nan 0.000 0.447 647 F N 1.372 121.313 119.950 -0.015 0.000 2.146 647 F HA 0.013 4.541 4.527 0.001 0.000 0.298 647 F C 2.076 177.870 175.800 -0.010 0.000 1.096 647 F CA 0.283 58.279 58.000 -0.007 0.000 1.275 647 F CB -0.818 38.183 39.000 0.003 0.000 1.008 647 F HN 0.145 nan 8.300 nan 0.000 0.480 648 I N -0.190 120.488 120.570 0.179 0.000 2.091 648 I HA -0.364 3.807 4.170 0.000 0.000 0.239 648 I C 2.360 178.510 176.117 0.056 0.000 1.061 648 I CA 1.567 62.926 61.300 0.098 0.000 1.317 648 I CB -0.650 37.394 38.000 0.072 0.000 1.031 648 I HN 0.097 nan 8.210 nan 0.000 0.401 649 L N -0.202 121.036 121.223 0.024 0.000 2.056 649 L HA -0.201 4.139 4.340 0.000 0.000 0.207 649 L C 2.547 179.414 176.870 -0.006 0.000 1.078 649 L CA 1.125 55.966 54.840 0.003 0.000 0.749 649 L CB -0.540 41.506 42.059 -0.021 0.000 0.901 649 L HN 0.273 nan 8.230 nan 0.000 0.433 650 L N -0.277 120.940 121.223 -0.011 0.000 2.042 650 L HA -0.248 4.093 4.340 0.000 0.000 0.210 650 L C 2.407 179.264 176.870 -0.023 0.000 1.076 650 L CA 1.369 56.196 54.840 -0.022 0.000 0.749 650 L CB -0.365 41.703 42.059 0.015 0.000 0.893 650 L HN 0.280 nan 8.230 nan 0.000 0.432 651 L N -1.039 120.202 121.223 0.030 0.000 2.478 651 L HA -0.094 4.246 4.340 0.000 0.000 0.223 651 L C 2.139 179.004 176.870 -0.008 0.000 1.140 651 L CA 0.601 55.451 54.840 0.017 0.000 0.842 651 L CB -0.287 41.800 42.059 0.046 0.000 0.953 651 L HN 0.174 nan 8.230 nan 0.000 0.452 652 R N -1.068 119.428 120.500 -0.008 0.000 2.334 652 R HA 0.103 4.443 4.340 0.000 0.000 0.216 652 R C 0.096 176.378 176.300 -0.030 0.000 0.905 652 R CA -0.014 56.083 56.100 -0.006 0.000 1.064 652 R CB 0.334 30.643 30.300 0.015 0.000 1.046 652 R HN 0.070 nan 8.270 nan 0.000 0.508 653 T N 2.289 116.786 114.554 -0.095 0.000 2.728 653 T HA 0.132 4.482 4.350 0.000 0.000 0.296 653 T C -1.913 172.614 174.700 -0.288 0.000 0.940 653 T CA -1.597 60.380 62.100 -0.205 0.000 1.013 653 T CB 1.680 70.329 68.868 -0.366 0.000 0.912 653 T HN -0.080 nan 8.240 nan 0.000 0.484 654 P HA -0.118 nan 4.420 nan 0.000 0.215 654 P C 1.251 178.517 177.300 -0.057 0.000 1.157 654 P CA 1.060 64.129 63.100 -0.053 0.000 0.874 654 P CB -0.084 31.652 31.700 0.061 0.000 0.790 655 F N -2.372 117.563 119.950 -0.025 0.000 2.748 655 F HA 0.174 4.702 4.527 0.000 0.000 0.299 655 F C 0.390 176.166 175.800 -0.039 0.000 1.154 655 F CA -0.335 57.635 58.000 -0.050 0.000 1.446 655 F CB -1.400 37.537 39.000 -0.105 0.000 1.112 655 F HN -0.368 nan 8.300 nan 0.000 0.584 656 V N 5.057 124.731 119.914 -0.401 0.000 2.427 656 V HA 0.177 4.297 4.120 0.000 0.000 0.268 656 V C -1.826 174.233 176.094 -0.059 0.000 1.046 656 V CA -1.834 60.343 62.300 -0.204 0.000 0.970 656 V CB 0.367 32.024 31.823 -0.277 0.000 1.001 656 V HN 0.014 nan 8.190 nan 0.000 0.476 657 P HA 0.188 nan 4.420 nan 0.000 0.267 657 P C -0.272 177.031 177.300 0.004 0.000 1.209 657 P CA -0.147 62.959 63.100 0.010 0.000 0.763 657 P CB 0.953 32.667 31.700 0.023 0.000 0.816 658 K N 1.363 121.763 120.400 -0.000 0.000 2.373 658 K HA 0.067 4.388 4.320 0.000 0.000 0.200 658 K C 1.007 177.604 176.600 -0.004 0.000 1.054 658 K CA 0.163 56.450 56.287 -0.001 0.000 1.065 658 K CB 0.303 32.799 32.500 -0.007 0.000 0.886 658 K HN 0.274 nan 8.250 nan 0.000 0.546 659 D N 0.352 120.751 120.400 -0.002 0.000 2.149 659 D HA -0.080 4.560 4.640 0.000 0.000 0.201 659 D C 1.793 178.088 176.300 -0.008 0.000 0.972 659 D CA 1.164 55.161 54.000 -0.005 0.000 0.835 659 D CB -0.109 40.690 40.800 -0.001 0.000 0.966 659 D HN 0.325 nan 8.370 nan 0.000 0.476 660 G N 0.318 109.116 108.800 -0.003 0.000 2.650 660 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 660 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 660 G C 1.739 176.632 174.900 -0.012 0.000 1.136 660 G CA 0.062 45.159 45.100 -0.005 0.000 0.789 660 G HN 0.165 nan 8.290 nan 0.000 0.536 661 V N 0.964 120.869 119.914 -0.014 0.000 2.270 661 V HA -0.065 4.055 4.120 0.000 0.000 0.245 661 V C 2.599 178.656 176.094 -0.062 0.000 1.043 661 V CA 1.197 63.482 62.300 -0.024 0.000 1.014 661 V CB -0.324 31.489 31.823 -0.017 0.000 0.645 661 V HN 0.338 nan 8.190 nan 0.000 0.447 662 L N 0.806 121.983 121.223 -0.078 0.000 2.610 662 L HA 0.032 4.372 4.340 0.000 0.000 0.232 662 L C 1.478 178.284 176.870 -0.106 0.000 1.149 662 L CA 0.390 55.160 54.840 -0.117 0.000 0.872 662 L CB -0.489 41.493 42.059 -0.128 0.000 0.992 662 L HN 0.413 nan 8.230 nan 0.000 0.447 663 N N -0.899 117.763 118.700 -0.064 0.000 2.299 663 N HA 0.055 4.795 4.740 0.000 0.000 0.187 663 N C 0.201 175.691 175.510 -0.033 0.000 1.099 663 N CA 0.189 53.211 53.050 -0.045 0.000 0.867 663 N CB 0.666 39.138 38.487 -0.025 0.000 0.974 663 N HN -0.005 nan 8.380 nan 0.000 0.477 664 V N 2.869 122.762 119.914 -0.035 0.000 2.455 664 V HA 0.200 4.321 4.120 0.000 0.000 0.273 664 V C 0.141 176.229 176.094 -0.011 0.000 1.045 664 V CA -0.149 62.141 62.300 -0.018 0.000 0.976 664 V CB 1.019 32.834 31.823 -0.014 0.000 0.993 664 V HN 0.017 nan 8.190 nan 0.000 0.475 665 I N 4.906 125.481 120.570 0.009 0.000 2.465 665 I HA 0.385 4.556 4.170 0.000 0.000 0.291 665 I C -0.010 176.137 176.117 0.051 0.000 1.014 665 I CA -0.704 60.618 61.300 0.037 0.000 1.093 665 I CB 1.948 39.967 38.000 0.031 0.000 1.267 665 I HN 0.721 nan 8.210 nan 0.000 0.431 666 D N 4.555 125.014 120.400 0.099 0.000 2.313 666 D HA 0.189 4.829 4.640 0.000 0.000 0.247 666 D C 0.732 177.076 176.300 0.072 0.000 1.094 666 D CA -0.100 53.946 54.000 0.075 0.000 0.925 666 D CB 1.647 42.501 40.800 0.089 0.000 1.188 666 D HN 0.646 nan 8.370 nan 0.000 0.430 667 E N 1.881 122.109 120.200 0.046 0.000 2.106 667 E HA -0.246 4.104 4.350 0.000 0.000 0.192 667 E C 1.618 178.247 176.600 0.047 0.000 0.984 667 E CA 1.258 57.682 56.400 0.039 0.000 0.806 667 E CB -0.738 28.977 29.700 0.026 0.000 0.750 667 E HN 0.662 nan 8.360 nan 0.000 0.458 668 N N -0.152 118.583 118.700 0.058 0.000 2.109 668 N HA -0.091 4.650 4.740 0.000 0.000 0.188 668 N C 1.910 177.460 175.510 0.066 0.000 1.034 668 N CA 1.382 54.467 53.050 0.059 0.000 0.846 668 N CB -0.036 38.487 38.487 0.060 0.000 1.010 668 N HN 0.362 nan 8.380 nan 0.000 0.425 669 R N -0.076 120.480 120.500 0.093 0.000 2.334 669 R HA 0.163 4.503 4.340 0.000 0.000 0.212 669 R C -0.004 176.322 176.300 0.043 0.000 0.897 669 R CA -0.119 56.015 56.100 0.058 0.000 1.056 669 R CB 0.545 30.861 30.300 0.027 0.000 1.046 669 R HN -0.007 nan 8.270 nan 0.000 0.513 670 K N 0.947 121.388 120.400 0.067 0.000 3.129 670 K HA -0.198 4.122 4.320 0.000 0.000 0.273 670 K C -0.983 175.651 176.600 0.056 0.000 1.123 670 K CA 0.941 57.264 56.287 0.060 0.000 0.800 670 K CB -1.177 31.354 32.500 0.050 0.000 1.238 670 K HN 0.320 nan 8.250 nan 0.000 0.492 671 E N 0.108 120.335 120.200 0.046 0.000 2.244 671 E HA 0.297 4.647 4.350 0.000 0.000 0.266 671 E C -0.028 176.609 176.600 0.061 0.000 0.914 671 E CA -1.092 55.295 56.400 -0.022 0.000 0.794 671 E CB 1.072 30.607 29.700 -0.276 0.000 1.210 671 E HN 0.311 nan 8.360 nan 0.000 0.414 672 N N 1.871 120.561 118.700 -0.018 0.000 2.448 672 N HA 0.027 4.767 4.740 0.000 0.000 0.274 672 N C 0.784 176.317 175.510 0.038 0.000 1.239 672 N CA -0.490 52.548 53.050 -0.020 0.000 0.982 672 N CB 0.386 38.764 38.487 -0.183 0.000 1.199 672 N HN 0.450 nan 8.380 nan 0.000 0.576 673 L N 0.054 121.250 121.223 -0.045 0.000 2.034 673 L HA -0.192 4.148 4.340 0.000 0.000 0.217 673 L C 1.999 178.817 176.870 -0.086 0.000 1.077 673 L CA 1.679 56.458 54.840 -0.102 0.000 0.769 673 L CB -0.739 41.144 42.059 -0.294 0.000 0.890 673 L HN 0.594 nan 8.230 nan 0.000 0.435 674 I N -0.387 120.102 120.570 -0.134 0.000 2.163 674 I HA -0.231 3.940 4.170 0.000 0.000 0.243 674 I C 2.656 178.737 176.117 -0.060 0.000 1.085 674 I CA 1.547 62.789 61.300 -0.097 0.000 1.347 674 I CB -2.462 35.485 38.000 -0.089 0.000 1.044 674 I HN 0.394 nan 8.210 nan 0.000 0.408 675 G N 0.570 109.322 108.800 -0.079 0.000 2.440 675 G HA2 -0.245 3.716 3.960 0.000 0.000 0.218 675 G HA3 -0.245 3.716 3.960 0.000 0.000 0.218 675 G C 1.571 176.361 174.900 -0.184 0.000 1.154 675 G CA 0.732 45.754 45.100 -0.131 0.000 0.767 675 G HN 0.448 nan 8.290 nan 0.000 0.552 676 H N 0.308 119.359 119.070 -0.030 0.000 2.357 676 H HA -0.009 4.547 4.556 0.000 0.000 0.301 676 H C 2.773 178.101 175.328 -0.000 0.000 1.082 676 H CA 1.043 57.080 56.048 -0.018 0.000 1.342 676 H CB -0.048 29.694 29.762 -0.032 0.000 1.389 676 H HN 0.213 nan 8.280 nan 0.000 0.511 677 I N 0.652 121.271 120.570 0.081 0.000 2.163 677 I HA -0.256 3.914 4.170 0.000 0.000 0.243 677 I C 2.760 178.936 176.117 0.098 0.000 1.085 677 I CA 0.797 62.138 61.300 0.068 0.000 1.347 677 I CB -1.373 36.628 38.000 0.003 0.000 1.044 677 I HN 0.244 nan 8.210 nan 0.000 0.408 678 C N 0.959 120.287 119.300 0.046 0.000 2.422 678 C HA -0.039 4.421 4.460 0.000 0.000 0.279 678 C C 3.163 178.241 174.990 0.146 0.000 1.305 678 C CA 0.728 59.786 59.018 0.067 0.000 1.757 678 C CB -1.253 26.463 27.740 -0.040 0.000 1.962 678 C HN 0.600 nan 8.230 nan 0.000 0.499 679 A N 0.499 123.377 122.820 0.097 0.000 1.930 679 A HA 0.106 4.427 4.320 0.000 0.000 0.217 679 A C 2.345 180.052 177.584 0.205 0.000 1.175 679 A CA 1.911 54.022 52.037 0.122 0.000 0.627 679 A CB -0.727 18.308 19.000 0.059 0.000 0.815 679 A HN 0.554 nan 8.150 nan 0.000 0.443 680 A N -1.706 121.235 122.820 0.202 0.000 1.929 680 A HA -0.042 4.278 4.320 0.000 0.000 0.216 680 A C 2.111 179.922 177.584 0.378 0.000 1.176 680 A CA 1.494 53.678 52.037 0.245 0.000 0.628 680 A CB -0.729 18.370 19.000 0.165 0.000 0.816 680 A HN 0.675 nan 8.150 nan 0.000 0.444 681 Y N 1.071 121.496 120.300 0.208 0.000 2.181 681 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 681 Y C 2.755 178.857 175.900 0.337 0.000 1.146 681 Y CA 1.757 59.998 58.100 0.235 0.000 1.164 681 Y CB -0.323 38.259 38.460 0.203 0.000 0.982 681 Y HN 0.299 nan 8.280 nan 0.000 0.515 682 S N -0.271 115.651 115.700 0.370 0.000 2.356 682 S HA -0.262 4.208 4.470 0.000 0.000 0.223 682 S C 1.575 176.323 174.600 0.247 0.000 1.032 682 S CA 1.443 59.808 58.200 0.275 0.000 1.005 682 S CB -0.953 62.380 63.200 0.222 0.000 0.867 682 S HN 0.784 nan 8.310 nan 0.000 0.449 683 W N 1.932 123.274 121.300 0.071 0.000 2.321 683 W HA -0.173 4.487 4.660 0.000 0.000 0.306 683 W C 2.131 178.633 176.519 -0.028 0.000 1.217 683 W CA 1.196 58.558 57.345 0.028 0.000 1.257 683 W CB -0.746 28.731 29.460 0.027 0.000 1.145 683 W HN 0.070 nan 8.180 nan 0.000 0.509 684 V N 0.753 120.603 119.914 -0.106 0.000 2.490 684 V HA -0.267 3.853 4.120 0.000 0.000 0.250 684 V C 2.043 177.770 176.094 -0.612 0.000 1.061 684 V CA 2.043 64.028 62.300 -0.524 0.000 1.064 684 V CB -0.727 30.880 31.823 -0.358 0.000 0.670 684 V HN 0.183 nan 8.190 nan 0.000 0.461 685 F N 0.173 119.949 119.950 -0.290 0.000 2.407 685 F HA 0.062 4.589 4.527 0.001 0.000 0.299 685 F C 2.406 178.071 175.800 -0.226 0.000 1.097 685 F CA 0.970 58.821 58.000 -0.249 0.000 1.422 685 F CB -0.242 38.620 39.000 -0.230 0.000 1.067 685 F HN 0.049 nan 8.300 nan 0.000 0.539 686 R N -0.435 119.991 120.500 -0.124 0.000 2.297 686 R HA 0.044 4.384 4.340 0.000 0.000 0.197 686 R C 0.540 176.683 176.300 -0.261 0.000 0.943 686 R CA 0.019 56.032 56.100 -0.145 0.000 1.038 686 R CB -0.008 30.234 30.300 -0.097 0.000 0.957 686 R HN 0.148 nan 8.270 nan 0.000 0.484 687 Q N 1.268 120.807 119.800 -0.435 0.000 2.394 687 Q HA 0.176 4.516 4.340 0.000 0.000 0.248 687 Q C -2.182 173.662 176.000 -0.261 0.000 0.992 687 Q CA -1.922 53.609 55.803 -0.454 0.000 0.888 687 Q CB 0.271 28.604 28.738 -0.675 0.000 1.257 687 Q HN -0.027 nan 8.270 nan 0.000 0.462 688 P HA 0.011 nan 4.420 nan 0.000 0.269 688 P C -0.605 176.623 177.300 -0.120 0.000 1.209 688 P CA 0.078 63.104 63.100 -0.124 0.000 0.776 688 P CB 0.483 32.127 31.700 -0.093 0.000 0.876 689 N N 2.944 121.591 118.700 -0.088 0.000 2.430 689 N HA 0.189 4.930 4.740 0.000 0.000 0.265 689 N C -0.396 175.076 175.510 -0.064 0.000 1.100 689 N CA 0.138 53.142 53.050 -0.078 0.000 0.961 689 N CB 0.206 38.659 38.487 -0.057 0.000 1.075 689 N HN 0.401 nan 8.380 nan 0.000 0.478 690 N N 0.568 119.228 118.700 -0.067 0.000 2.648 690 N HA 0.004 4.744 4.740 0.000 0.000 0.272 690 N C 0.556 176.035 175.510 -0.051 0.000 1.118 690 N CA -0.484 52.533 53.050 -0.054 0.000 0.973 690 N CB 0.764 39.217 38.487 -0.055 0.000 1.565 690 N HN 0.367 nan 8.380 nan 0.000 0.542 691 T N 0.447 114.977 114.554 -0.040 0.000 2.897 691 T HA -0.112 4.238 4.350 0.000 0.000 0.271 691 T C 1.566 176.245 174.700 -0.035 0.000 1.084 691 T CA 0.874 62.952 62.100 -0.036 0.000 1.123 691 T CB -0.063 68.789 68.868 -0.027 0.000 0.865 691 T HN 0.471 nan 8.240 nan 0.000 0.496 692 R N 1.124 121.605 120.500 -0.032 0.000 2.096 692 R HA -0.072 4.268 4.340 0.000 0.000 0.235 692 R C 2.563 178.842 176.300 -0.034 0.000 1.127 692 R CA 1.906 57.989 56.100 -0.028 0.000 0.968 692 R CB -0.502 29.785 30.300 -0.023 0.000 0.861 692 R HN 0.725 nan 8.270 nan 0.000 0.440 693 T N -2.606 111.919 114.554 -0.047 0.000 3.054 693 T HA 0.107 4.457 4.350 0.000 0.000 0.255 693 T C 1.471 176.126 174.700 -0.075 0.000 1.035 693 T CA -0.341 61.725 62.100 -0.056 0.000 0.941 693 T CB 0.520 69.348 68.868 -0.067 0.000 1.026 693 T HN -0.055 nan 8.240 nan 0.000 0.533 694 Q N 1.736 121.492 119.800 -0.073 0.000 2.084 694 Q HA -0.069 4.272 4.340 0.000 0.000 0.202 694 Q C 2.517 178.466 176.000 -0.085 0.000 0.978 694 Q CA 1.761 57.514 55.803 -0.084 0.000 0.844 694 Q CB -0.817 27.881 28.738 -0.066 0.000 0.898 694 Q HN 0.629 nan 8.270 nan 0.000 0.426 695 S N -0.194 115.466 115.700 -0.067 0.000 2.368 695 S HA -0.137 4.333 4.470 0.000 0.000 0.225 695 S C 1.906 176.464 174.600 -0.071 0.000 1.030 695 S CA 1.842 60.003 58.200 -0.065 0.000 0.999 695 S CB -0.120 63.051 63.200 -0.048 0.000 0.844 695 S HN 0.443 nan 8.310 nan 0.000 0.459 696 T N 1.627 116.145 114.554 -0.060 0.000 2.904 696 T HA 0.040 4.390 4.350 0.000 0.000 0.267 696 T C 1.778 176.439 174.700 -0.066 0.000 1.059 696 T CA 1.146 63.217 62.100 -0.049 0.000 1.137 696 T CB -0.172 68.682 68.868 -0.024 0.000 0.879 696 T HN 0.454 nan 8.240 nan 0.000 0.467 697 K N 0.870 121.208 120.400 -0.103 0.000 2.057 697 K HA -0.111 4.209 4.320 0.000 0.000 0.206 697 K C 2.531 179.025 176.600 -0.177 0.000 1.050 697 K CA 1.083 57.272 56.287 -0.164 0.000 0.935 697 K CB -0.136 32.226 32.500 -0.231 0.000 0.715 697 K HN 0.114 nan 8.250 nan 0.000 0.439 698 Q N 1.638 121.342 119.800 -0.160 0.000 2.096 698 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 698 Q C 1.989 177.881 176.000 -0.181 0.000 0.982 698 Q CA 2.075 57.768 55.803 -0.182 0.000 0.850 698 Q CB -0.155 28.481 28.738 -0.171 0.000 0.901 698 Q HN 0.472 nan 8.270 nan 0.000 0.422 699 Q N -0.724 119.001 119.800 -0.125 0.000 2.224 699 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 699 Q C 2.037 178.010 176.000 -0.044 0.000 0.970 699 Q CA 1.324 57.072 55.803 -0.093 0.000 0.865 699 Q CB -0.421 28.279 28.738 -0.062 0.000 0.922 699 Q HN 0.506 nan 8.270 nan 0.000 0.445 700 L N 0.396 121.603 121.223 -0.028 0.000 2.056 700 L HA -0.109 4.231 4.340 0.000 0.000 0.207 700 L C 2.191 179.111 176.870 0.084 0.000 1.078 700 L CA 0.725 55.586 54.840 0.034 0.000 0.749 700 L CB -0.088 41.998 42.059 0.044 0.000 0.901 700 L HN 0.146 nan 8.230 nan 0.000 0.433 701 V N 0.217 120.154 119.914 0.039 0.000 2.295 701 V HA -0.299 3.821 4.120 0.000 0.000 0.246 701 V C 2.409 178.635 176.094 0.219 0.000 1.049 701 V CA 2.233 64.641 62.300 0.180 0.000 1.024 701 V CB -0.545 31.328 31.823 0.082 0.000 0.648 701 V HN 0.506 nan 8.190 nan 0.000 0.447 702 E N -0.256 119.954 120.200 0.017 0.000 2.077 702 E HA -0.220 4.131 4.350 0.000 0.000 0.193 702 E C 2.454 179.137 176.600 0.138 0.000 0.989 702 E CA 1.163 57.590 56.400 0.045 0.000 0.800 702 E CB -0.194 29.391 29.700 -0.193 0.000 0.746 702 E HN 0.512 nan 8.360 nan 0.000 0.452 703 R N 0.181 120.734 120.500 0.088 0.000 2.115 703 R HA -0.067 4.273 4.340 0.000 0.000 0.230 703 R C 2.386 178.755 176.300 0.115 0.000 1.111 703 R CA 1.437 57.593 56.100 0.094 0.000 0.976 703 R CB -0.208 30.135 30.300 0.072 0.000 0.870 703 R HN 0.118 nan 8.270 nan 0.000 0.445 704 T N 1.458 116.099 114.554 0.145 0.000 2.674 704 T HA -0.096 4.254 4.350 0.000 0.000 0.265 704 T C 1.793 176.533 174.700 0.065 0.000 1.039 704 T CA 1.064 63.235 62.100 0.118 0.000 1.150 704 T CB -0.078 68.901 68.868 0.185 0.000 0.864 704 T HN 0.028 nan 8.240 nan 0.000 0.427 705 I N 1.617 122.257 120.570 0.116 0.000 2.208 705 I HA -0.138 4.033 4.170 0.000 0.000 0.245 705 I C 2.713 178.875 176.117 0.076 0.000 1.097 705 I CA 1.333 62.684 61.300 0.086 0.000 1.363 705 I CB -1.592 36.515 38.000 0.179 0.000 1.051 705 I HN 0.270 nan 8.210 nan 0.000 0.413 706 S N 0.539 116.304 115.700 0.109 0.000 2.406 706 S HA -0.109 4.361 4.470 0.000 0.000 0.228 706 S C 1.963 176.603 174.600 0.066 0.000 1.020 706 S CA 0.637 58.892 58.200 0.092 0.000 0.965 706 S CB -0.247 63.017 63.200 0.106 0.000 0.798 706 S HN 0.330 nan 8.310 nan 0.000 0.488 707 L N 1.418 122.679 121.223 0.064 0.000 2.156 707 L HA 0.288 4.628 4.340 0.000 0.000 0.208 707 L C 1.986 178.866 176.870 0.018 0.000 1.095 707 L CA 1.410 56.281 54.840 0.051 0.000 0.770 707 L CB -0.599 41.500 42.059 0.068 0.000 0.914 707 L HN 0.363 nan 8.230 nan 0.000 0.439 708 L N -1.415 119.812 121.223 0.007 0.000 2.093 708 L HA -0.210 4.130 4.340 0.000 0.000 0.208 708 L C 2.468 179.340 176.870 0.003 0.000 1.085 708 L CA 1.038 55.871 54.840 -0.011 0.000 0.755 708 L CB -0.533 41.509 42.059 -0.028 0.000 0.904 708 L HN 0.289 nan 8.230 nan 0.000 0.435 709 L N -0.925 120.307 121.223 0.015 0.000 1.994 709 L HA -0.218 4.122 4.340 0.000 0.000 0.208 709 L C 2.574 179.458 176.870 0.024 0.000 1.071 709 L CA 1.091 55.944 54.840 0.022 0.000 0.745 709 L CB -0.556 41.522 42.059 0.031 0.000 0.892 709 L HN 0.053 nan 8.230 nan 0.000 0.431 710 V N 0.158 120.088 119.914 0.028 0.000 2.287 710 V HA -0.243 3.878 4.120 0.000 0.000 0.248 710 V C 1.655 177.756 176.094 0.012 0.000 1.053 710 V CA 1.068 63.384 62.300 0.026 0.000 1.027 710 V CB -0.370 31.475 31.823 0.037 0.000 0.646 710 V HN 0.180 nan 8.190 nan 0.000 0.447 714 Q N -0.054 119.751 119.800 0.008 0.000 2.269 714 Q HA 0.186 4.527 4.340 0.000 0.000 0.201 714 Q C 1.089 177.088 176.000 -0.002 0.000 0.946 714 Q CA 1.560 57.366 55.803 0.004 0.000 0.877 714 Q CB 0.416 29.156 28.738 0.005 0.000 0.963 714 Q HN 0.442 nan 8.270 nan 0.000 0.472 715 C N -0.568 118.727 119.300 -0.009 0.000 2.855 715 C HA 0.466 4.927 4.460 0.000 0.000 0.279 715 C C 1.150 176.131 174.990 -0.015 0.000 1.270 715 C CA -0.190 58.819 59.018 -0.015 0.000 1.702 715 C CB -0.880 26.843 27.740 -0.028 0.000 1.949 715 C HN 0.612 nan 8.230 nan 0.000 0.618 716 G N 1.603 110.397 108.800 -0.009 0.000 2.395 716 G HA2 -0.058 3.903 3.960 0.000 0.000 0.300 716 G HA3 -0.058 3.903 3.960 0.000 0.000 0.300 716 G C 0.361 175.248 174.900 -0.021 0.000 0.998 716 G CA 0.566 45.661 45.100 -0.008 0.000 1.046 716 G HN 0.982 nan 8.290 nan 0.000 0.513 717 A N -0.754 122.047 122.820 -0.031 0.000 2.643 717 A HA 0.640 4.961 4.320 0.000 0.000 0.295 717 A C 1.153 178.691 177.584 -0.075 0.000 1.065 717 A CA 1.044 53.053 52.037 -0.047 0.000 0.986 717 A CB 0.159 19.133 19.000 -0.042 0.000 1.212 717 A HN 0.523 nan 8.150 nan 0.000 0.516 718 E N 0.746 120.887 120.200 -0.097 0.000 2.086 718 E HA -0.240 4.110 4.350 0.000 0.000 0.200 718 E C 1.687 178.057 176.600 -0.384 0.000 1.012 718 E CA 1.589 57.896 56.400 -0.155 0.000 0.812 718 E CB 0.018 29.677 29.700 -0.068 0.000 0.743 718 E HN 0.464 nan 8.360 nan 0.000 0.453 719 K N 0.379 120.451 120.400 -0.547 0.000 1.991 719 K HA -0.226 4.094 4.320 0.000 0.000 0.212 719 K C 2.175 178.683 176.600 -0.153 0.000 1.049 719 K CA 1.507 57.493 56.287 -0.501 0.000 0.932 719 K CB -0.390 31.945 32.500 -0.276 0.000 0.717 719 K HN 0.253 nan 8.250 nan 0.000 0.441 720 E N 0.487 120.662 120.200 -0.041 0.000 2.058 720 E HA -0.164 4.187 4.350 0.000 0.000 0.194 720 E C 2.038 178.761 176.600 0.205 0.000 0.997 720 E CA 1.188 57.672 56.400 0.140 0.000 0.801 720 E CB 0.145 29.903 29.700 0.096 0.000 0.746 720 E HN -0.005 nan 8.360 nan 0.000 0.450 721 V N 1.106 121.060 119.914 0.066 0.000 2.295 721 V HA -0.293 3.828 4.120 0.000 0.000 0.246 721 V C 2.411 178.564 176.094 0.098 0.000 1.049 721 V CA 1.868 64.208 62.300 0.068 0.000 1.024 721 V CB -0.797 31.032 31.823 0.010 0.000 0.648 721 V HN 0.436 nan 8.190 nan 0.000 0.447 722 A N 0.606 123.463 122.820 0.063 0.000 1.865 722 A HA -0.301 4.019 4.320 0.000 0.000 0.217 722 A C 2.264 179.912 177.584 0.107 0.000 1.191 722 A CA 2.163 54.254 52.037 0.090 0.000 0.623 722 A CB -0.609 18.452 19.000 0.101 0.000 0.826 722 A HN 0.747 nan 8.150 nan 0.000 0.444 723 Q N -2.283 117.564 119.800 0.079 0.000 2.230 723 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 723 Q C 1.363 177.409 176.000 0.077 0.000 0.963 723 Q CA 1.499 57.323 55.803 0.035 0.000 0.866 723 Q CB -0.474 28.225 28.738 -0.065 0.000 0.931 723 Q HN 0.702 nan 8.270 nan 0.000 0.452 724 Y N 1.060 121.435 120.300 0.124 0.000 2.529 724 Y HA 0.138 4.689 4.550 0.000 0.000 0.290 724 Y C 1.249 177.176 175.900 0.044 0.000 1.177 724 Y CA 0.393 58.585 58.100 0.154 0.000 1.305 724 Y CB 0.724 39.221 38.460 0.062 0.000 1.047 724 Y HN 0.093 nan 8.280 nan 0.000 0.522 725 S N -0.729 115.065 115.700 0.156 0.000 2.583 725 S HA 0.004 4.474 4.470 0.000 0.000 0.239 725 S C 1.238 175.839 174.600 0.002 0.000 0.966 725 S CA -0.424 57.788 58.200 0.019 0.000 0.973 725 S CB -0.537 62.693 63.200 0.049 0.000 0.794 725 S HN 0.639 nan 8.310 nan 0.000 0.463 726 Y N 1.682 122.022 120.300 0.066 0.000 2.256 726 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 726 Y C 2.038 177.992 175.900 0.090 0.000 1.155 726 Y CA 1.071 59.213 58.100 0.069 0.000 1.203 726 Y CB -1.410 37.060 38.460 0.017 0.000 0.980 726 Y HN 0.299 nan 8.280 nan 0.000 0.530 727 S N 0.527 115.862 115.700 -0.609 0.000 2.442 727 S HA -0.059 4.411 4.470 0.000 0.000 0.236 727 S C 0.713 175.285 174.600 -0.048 0.000 1.007 727 S CA 0.602 58.627 58.200 -0.293 0.000 0.965 727 S CB -0.816 62.163 63.200 -0.369 0.000 0.773 727 S HN 0.429 nan 8.310 nan 0.000 0.504 728 I N 2.560 123.116 120.570 -0.024 0.000 2.395 728 I HA 0.229 4.400 4.170 0.000 0.000 0.289 728 I C 0.162 176.319 176.117 0.067 0.000 1.023 728 I CA -0.545 60.778 61.300 0.039 0.000 1.350 728 I CB 0.860 38.808 38.000 -0.086 0.000 1.409 728 I HN 0.052 nan 8.210 nan 0.000 0.507 729 D N 4.880 125.299 120.400 0.030 0.000 2.344 729 D HA 0.003 4.643 4.640 0.000 0.000 0.244 729 D C -0.300 175.799 176.300 -0.335 0.000 1.134 729 D CA -0.533 53.423 54.000 -0.074 0.000 0.930 729 D CB 1.163 41.902 40.800 -0.102 0.000 1.175 729 D HN 0.562 nan 8.370 nan 0.000 0.437 730 C N 4.551 123.358 119.300 -0.822 0.000 2.041 730 C HA -0.030 4.430 4.460 0.000 0.000 0.416 730 C C -1.128 173.444 174.990 -0.696 0.000 1.521 730 C CA -1.106 57.046 59.018 -1.444 0.000 1.444 730 C CB -0.748 26.221 27.740 -1.286 0.000 2.659 730 C HN 0.483 nan 8.230 nan 0.000 0.615 731 P HA -0.125 nan 4.420 nan 0.000 0.218 731 P C 1.638 178.801 177.300 -0.228 0.000 1.148 731 P CA 0.739 63.687 63.100 -0.253 0.000 0.822 731 P CB -0.043 31.535 31.700 -0.203 0.000 0.784 732 L N 0.190 121.238 121.223 -0.291 0.000 2.129 732 L HA -0.188 4.153 4.340 0.000 0.000 0.212 732 L C 1.539 178.315 176.870 -0.157 0.000 1.087 732 L CA 1.906 56.628 54.840 -0.195 0.000 0.757 732 L CB -1.446 40.527 42.059 -0.143 0.000 0.896 732 L HN -0.046 nan 8.230 nan 0.000 0.434 733 N N -0.682 117.913 118.700 -0.174 0.000 2.519 733 N HA -0.131 4.609 4.740 0.000 0.000 0.186 733 N C 1.605 177.085 175.510 -0.051 0.000 1.062 733 N CA 0.626 53.605 53.050 -0.118 0.000 0.910 733 N CB -0.241 38.157 38.487 -0.149 0.000 0.958 733 N HN 0.259 nan 8.380 nan 0.000 0.445 734 L N 0.494 121.709 121.223 -0.014 0.000 2.353 734 L HA 0.004 4.344 4.340 0.000 0.000 0.220 734 L C 1.765 178.709 176.870 0.124 0.000 1.133 734 L CA 0.996 55.910 54.840 0.123 0.000 0.798 734 L CB -0.588 41.611 42.059 0.233 0.000 0.922 734 L HN 0.202 nan 8.230 nan 0.000 0.445 735 L N -1.323 119.906 121.223 0.009 0.000 2.607 735 L HA 0.068 4.408 4.340 0.000 0.000 0.228 735 L C 1.522 178.401 176.870 0.015 0.000 1.123 735 L CA -0.169 54.676 54.840 0.007 0.000 0.890 735 L CB -0.317 41.696 42.059 -0.076 0.000 1.103 735 L HN 0.203 nan 8.230 nan 0.000 0.468 736 N N 1.034 119.739 118.700 0.008 0.000 2.364 736 N HA -0.081 4.659 4.740 0.000 0.000 0.183 736 N C 1.199 176.721 175.510 0.020 0.000 1.022 736 N CA 0.849 53.900 53.050 0.001 0.000 0.883 736 N CB -0.170 38.309 38.487 -0.012 0.000 0.965 736 N HN 0.325 nan 8.380 nan 0.000 0.438 737 G N -0.648 108.177 108.800 0.043 0.000 2.508 737 G HA2 0.279 4.239 3.960 0.000 0.000 0.278 737 G HA3 0.279 4.239 3.960 0.000 0.000 0.278 737 G C 0.345 175.274 174.900 0.048 0.000 1.389 737 G CA 0.077 45.204 45.100 0.045 0.000 1.050 737 G HN 0.387 nan 8.290 nan 0.000 0.522 738 N N 0.578 119.305 118.700 0.046 0.000 3.298 738 N HA 0.308 5.048 4.740 0.000 0.000 0.292 738 N C 0.252 175.802 175.510 0.066 0.000 1.271 738 N CA -0.316 52.763 53.050 0.048 0.000 1.184 738 N CB -0.077 38.431 38.487 0.034 0.000 1.452 738 N HN 0.392 nan 8.380 nan 0.000 0.534 739 Q N 0.739 120.596 119.800 0.094 0.000 2.337 739 Q HA 0.183 4.524 4.340 0.000 0.000 0.255 739 Q C 1.314 177.391 176.000 0.130 0.000 0.997 739 Q CA -0.344 55.545 55.803 0.144 0.000 0.925 739 Q CB 1.334 30.226 28.738 0.256 0.000 1.212 739 Q HN 0.608 nan 8.270 nan 0.000 0.436 740 V N -0.012 119.970 119.914 0.113 0.000 3.565 740 V HA 0.197 4.317 4.120 0.000 0.000 0.260 740 V C 0.797 176.959 176.094 0.113 0.000 1.231 740 V CA 0.077 62.438 62.300 0.102 0.000 1.100 740 V CB 0.010 31.878 31.823 0.075 0.000 0.807 740 V HN 0.482 nan 8.190 nan 0.000 0.454 741 K N 2.985 123.464 120.400 0.131 0.000 2.419 741 K HA 0.174 4.494 4.320 0.000 0.000 0.282 741 K C -1.147 175.548 176.600 0.158 0.000 1.056 741 K CA -0.786 55.582 56.287 0.135 0.000 1.035 741 K CB 1.107 33.686 32.500 0.131 0.000 0.921 741 K HN 0.258 nan 8.250 nan 0.000 0.472 742 P HA -0.134 nan 4.420 nan 0.000 0.219 742 P C 1.147 178.509 177.300 0.103 0.000 1.150 742 P CA 1.113 64.266 63.100 0.089 0.000 0.814 742 P CB 0.180 31.931 31.700 0.085 0.000 0.787 743 T N -1.881 112.749 114.554 0.127 0.000 2.951 743 T HA -0.101 4.250 4.350 0.000 0.000 0.268 743 T C 1.480 176.311 174.700 0.217 0.000 1.073 743 T CA 0.476 62.667 62.100 0.152 0.000 1.134 743 T CB -0.754 68.187 68.868 0.121 0.000 0.884 743 T HN -0.156 nan 8.240 nan 0.000 0.479 744 F N 1.474 121.458 119.950 0.056 0.000 2.128 744 F HA 0.188 4.715 4.527 0.001 0.000 0.295 744 F C 1.839 177.661 175.800 0.038 0.000 1.100 744 F CA 0.656 58.684 58.000 0.047 0.000 1.260 744 F CB -0.555 38.468 39.000 0.038 0.000 1.009 744 F HN 0.163 nan 8.300 nan 0.000 0.476 745 I N -0.234 120.285 120.570 -0.086 0.000 2.127 745 I HA -0.372 3.798 4.170 0.000 0.000 0.241 745 I C 2.518 178.553 176.117 -0.138 0.000 1.075 745 I CA 2.034 63.217 61.300 -0.195 0.000 1.334 745 I CB -0.807 37.123 38.000 -0.116 0.000 1.040 745 I HN 0.211 nan 8.210 nan 0.000 0.405 746 H N 1.360 120.364 119.070 -0.110 0.000 2.353 746 H HA -0.154 4.403 4.556 0.000 0.000 0.300 746 H C 2.052 177.340 175.328 -0.066 0.000 1.090 746 H CA 1.942 57.947 56.048 -0.072 0.000 1.327 746 H CB -0.037 29.709 29.762 -0.026 0.000 1.383 746 H HN 0.210 nan 8.280 nan 0.000 0.508 747 N N -0.241 118.418 118.700 -0.068 0.000 2.142 747 N HA -0.126 4.614 4.740 0.000 0.000 0.186 747 N C 2.116 177.520 175.510 -0.175 0.000 1.023 747 N CA 1.221 54.213 53.050 -0.097 0.000 0.852 747 N CB -0.467 38.045 38.487 0.041 0.000 0.998 747 N HN 0.223 nan 8.380 nan 0.000 0.424 748 V N 1.479 121.227 119.914 -0.277 0.000 2.343 748 V HA -0.162 3.958 4.120 0.000 0.000 0.247 748 V C 2.321 178.299 176.094 -0.193 0.000 1.051 748 V CA 1.163 63.286 62.300 -0.294 0.000 1.036 748 V CB -0.441 31.084 31.823 -0.496 0.000 0.654 748 V HN 0.226 nan 8.190 nan 0.000 0.451 749 L N -0.724 120.381 121.223 -0.197 0.000 2.017 749 L HA -0.153 4.187 4.340 0.000 0.000 0.208 749 L C 2.438 179.236 176.870 -0.121 0.000 1.073 749 L CA 1.214 55.974 54.840 -0.134 0.000 0.745 749 L CB -0.667 41.311 42.059 -0.135 0.000 0.894 749 L HN 0.181 nan 8.230 nan 0.000 0.432 750 V N -1.089 118.696 119.914 -0.216 0.000 2.358 750 V HA -0.227 3.893 4.120 0.000 0.000 0.246 750 V C 2.314 178.367 176.094 -0.069 0.000 1.047 750 V CA 1.477 63.671 62.300 -0.177 0.000 1.035 750 V CB -0.029 31.619 31.823 -0.291 0.000 0.658 750 V HN 0.251 nan 8.190 nan 0.000 0.452 751 V N -0.836 119.041 119.914 -0.061 0.000 2.343 751 V HA -0.288 3.832 4.120 0.000 0.000 0.247 751 V C 2.458 178.585 176.094 0.054 0.000 1.051 751 V CA 2.586 64.883 62.300 -0.005 0.000 1.036 751 V CB -0.283 31.527 31.823 -0.020 0.000 0.654 751 V HN 0.725 nan 8.190 nan 0.000 0.451 752 C N 0.017 119.354 119.300 0.060 0.000 2.432 752 C HA -0.146 4.314 4.460 0.000 0.000 0.277 752 C C 2.483 177.585 174.990 0.187 0.000 1.249 752 C CA 1.609 60.744 59.018 0.195 0.000 1.725 752 C CB -1.143 26.709 27.740 0.186 0.000 2.028 752 C HN 0.804 nan 8.230 nan 0.000 0.477 753 D N 0.199 120.656 120.400 0.094 0.000 2.117 753 D HA -0.135 4.505 4.640 0.000 0.000 0.197 753 D C 2.192 178.503 176.300 0.019 0.000 0.987 753 D CA 1.292 55.320 54.000 0.047 0.000 0.829 753 D CB -0.069 40.742 40.800 0.019 0.000 0.961 753 D HN 0.423 nan 8.370 nan 0.000 0.460 754 K N -0.380 120.046 120.400 0.043 0.000 2.148 754 K HA -0.027 4.294 4.320 0.000 0.000 0.204 754 K C 2.150 178.832 176.600 0.136 0.000 1.050 754 K CA 0.656 56.988 56.287 0.075 0.000 0.942 754 K CB 0.029 32.588 32.500 0.097 0.000 0.724 754 K HN 0.282 nan 8.250 nan 0.000 0.446 755 I N 1.025 121.673 120.570 0.130 0.000 2.252 755 I HA -0.265 3.905 4.170 0.000 0.000 0.245 755 I C 1.961 178.092 176.117 0.023 0.000 1.102 755 I CA 1.194 62.577 61.300 0.139 0.000 1.385 755 I CB -0.116 38.019 38.000 0.225 0.000 1.064 755 I HN 0.103 nan 8.210 nan 0.000 0.414 756 L N 0.037 121.227 121.223 -0.056 0.000 2.313 756 L HA -0.120 4.220 4.340 0.000 0.000 0.214 756 L C 2.438 179.194 176.870 -0.190 0.000 1.119 756 L CA 0.801 55.523 54.840 -0.197 0.000 0.809 756 L CB -0.498 41.400 42.059 -0.269 0.000 0.933 756 L HN 0.285 nan 8.230 nan 0.000 0.449 757 E N 0.084 120.167 120.200 -0.195 0.000 2.153 757 E HA -0.228 4.122 4.350 0.000 0.000 0.194 757 E C 1.635 177.966 176.600 -0.447 0.000 0.988 757 E CA 1.433 57.629 56.400 -0.341 0.000 0.811 757 E CB 0.143 29.578 29.700 -0.442 0.000 0.746 757 E HN 0.635 nan 8.360 nan 0.000 0.466 758 H N -2.553 116.482 119.070 -0.058 0.000 2.729 758 H HA 0.267 4.823 4.556 0.000 0.000 0.263 758 H C -0.017 175.267 175.328 -0.073 0.000 0.961 758 H CA 0.065 56.082 56.048 -0.051 0.000 1.217 758 H CB 0.805 30.552 29.762 -0.024 0.000 1.447 758 H HN 0.021 nan 8.280 nan 0.000 0.496 759 C N 2.465 121.756 119.300 -0.014 0.000 3.169 759 C HA 0.234 4.695 4.460 0.000 0.000 0.232 759 C C -1.501 173.373 174.990 -0.194 0.000 1.316 759 C CA -1.415 57.550 59.018 -0.089 0.000 1.545 759 C CB 0.845 28.540 27.740 -0.075 0.000 1.785 759 C HN 0.330 nan 8.230 nan 0.000 0.454 760 P HA -0.154 nan 4.420 nan 0.000 0.216 760 P C 1.773 178.902 177.300 -0.285 0.000 1.150 760 P CA 1.914 64.875 63.100 -0.231 0.000 0.837 760 P CB -0.030 31.569 31.700 -0.169 0.000 0.786 761 T N -3.544 110.866 114.554 -0.242 0.000 3.035 761 T HA -0.011 4.340 4.350 0.000 0.000 0.268 761 T C 1.803 176.308 174.700 -0.325 0.000 1.109 761 T CA 0.430 62.390 62.100 -0.233 0.000 1.119 761 T CB -0.598 68.175 68.868 -0.158 0.000 0.900 761 T HN 0.044 nan 8.240 nan 0.000 0.503 762 R N 0.818 121.041 120.500 -0.461 0.000 2.200 762 R HA 0.088 4.428 4.340 0.000 0.000 0.234 762 R C 2.795 178.483 176.300 -1.020 0.000 1.127 762 R CA 1.092 56.724 56.100 -0.781 0.000 0.989 762 R CB -0.573 29.125 30.300 -1.003 0.000 0.869 762 R HN 0.575 nan 8.270 nan 0.000 0.459 763 A N 1.301 123.647 122.820 -0.790 0.000 1.933 763 A HA -0.191 4.129 4.320 0.000 0.000 0.218 763 A C 1.330 178.754 177.584 -0.267 0.000 1.175 763 A CA 1.877 53.481 52.037 -0.720 0.000 0.628 763 A CB -0.263 18.220 19.000 -0.862 0.000 0.814 763 A HN 0.245 nan 8.150 nan 0.000 0.444 764 D N -0.470 119.804 120.400 -0.209 0.000 2.234 764 D HA 0.022 4.662 4.640 0.000 0.000 0.205 764 D C 1.624 177.923 176.300 -0.002 0.000 0.962 764 D CA 0.805 54.772 54.000 -0.055 0.000 0.855 764 D CB -0.086 40.670 40.800 -0.072 0.000 0.951 764 D HN 0.533 nan 8.370 nan 0.000 0.500 765 I N -0.367 120.166 120.570 -0.063 0.000 2.480 765 I HA -0.035 4.136 4.170 0.000 0.000 0.251 765 I C 0.602 176.833 176.117 0.189 0.000 1.124 765 I CA 0.105 61.417 61.300 0.020 0.000 1.444 765 I CB -0.004 37.975 38.000 -0.035 0.000 1.098 765 I HN 0.002 nan 8.210 nan 0.000 0.428 766 W N 1.868 123.216 121.300 0.080 0.000 2.123 766 W HA 0.129 4.789 4.660 0.000 0.000 0.351 766 W C 0.316 176.899 176.519 0.106 0.000 1.292 766 W CA -0.334 57.074 57.345 0.105 0.000 1.263 766 W CB -0.348 29.214 29.460 0.170 0.000 1.165 766 W HN -0.161 nan 8.180 nan 0.000 0.590 767 T N 3.997 118.723 114.554 0.286 0.000 2.833 767 T HA 0.490 4.840 4.350 0.000 0.000 0.297 767 T C -0.147 174.596 174.700 0.071 0.000 1.015 767 T CA -0.521 61.667 62.100 0.147 0.000 0.963 767 T CB 0.251 69.169 68.868 0.084 0.000 0.955 767 T HN 0.275 nan 8.240 nan 0.000 0.449 768 I N -0.297 120.292 120.570 0.032 0.000 2.863 768 I HA 0.695 4.865 4.170 0.000 0.000 0.311 768 I C -0.509 175.555 176.117 -0.088 0.000 1.026 768 I CA -0.990 60.268 61.300 -0.071 0.000 1.077 768 I CB 1.665 39.540 38.000 -0.209 0.000 1.262 768 I HN 0.249 nan 8.210 nan 0.000 0.461 769 D N 3.081 123.421 120.400 -0.100 0.000 2.468 769 D HA 0.170 4.810 4.640 0.000 0.000 0.218 769 D C 0.956 177.189 176.300 -0.113 0.000 1.155 769 D CA -0.025 53.925 54.000 -0.083 0.000 0.924 769 D CB 0.644 41.406 40.800 -0.062 0.000 1.029 769 D HN 0.651 nan 8.370 nan 0.000 0.515 770 R N 2.824 123.250 120.500 -0.123 0.000 2.073 770 R HA -0.030 4.311 4.340 0.000 0.000 0.234 770 R C -1.192 175.052 176.300 -0.093 0.000 1.134 770 R CA 0.660 56.673 56.100 -0.145 0.000 0.952 770 R CB -0.674 29.550 30.300 -0.126 0.000 0.850 770 R HN 0.365 nan 8.270 nan 0.000 0.433 774 E N 0.505 120.684 120.200 -0.035 0.000 2.072 774 E HA 0.032 4.382 4.350 0.000 0.000 0.191 774 E C 1.888 178.492 176.600 0.006 0.000 0.985 774 E CA 1.834 58.227 56.400 -0.012 0.000 0.801 774 E CB -1.565 28.127 29.700 -0.014 0.000 0.750 774 E HN 0.668 nan 8.360 nan 0.000 0.452 775 G N 0.673 109.477 108.800 0.006 0.000 2.505 775 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 775 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 775 G C 1.802 176.734 174.900 0.054 0.000 1.145 775 G CA 1.139 46.255 45.100 0.026 0.000 0.761 775 G HN 0.469 nan 8.290 nan 0.000 0.571 776 L N 0.475 121.721 121.223 0.039 0.000 2.275 776 L HA -0.050 4.291 4.340 0.000 0.000 0.215 776 L C 3.053 179.965 176.870 0.071 0.000 1.119 776 L CA 1.129 55.998 54.840 0.048 0.000 0.790 776 L CB -0.495 41.549 42.059 -0.025 0.000 0.919 776 L HN 0.183 nan 8.230 nan 0.000 0.443 777 T N -0.303 114.281 114.554 0.050 0.000 2.833 777 T HA -0.097 4.253 4.350 0.000 0.000 0.269 777 T C 1.166 175.906 174.700 0.067 0.000 1.054 777 T CA 1.065 63.196 62.100 0.052 0.000 1.135 777 T CB -0.164 68.724 68.868 0.034 0.000 0.869 777 T HN 0.329 nan 8.240 nan 0.000 0.466 778 N N 1.187 119.929 118.700 0.070 0.000 2.376 778 N HA 0.037 4.777 4.740 0.000 0.000 0.249 778 N C -0.227 175.328 175.510 0.075 0.000 1.140 778 N CA -0.059 53.026 53.050 0.058 0.000 0.870 778 N CB -0.057 38.450 38.487 0.032 0.000 1.124 778 N HN 0.517 nan 8.380 nan 0.000 0.505 779 H N 1.417 120.495 119.070 0.013 0.000 2.629 779 H HA 0.140 4.697 4.556 0.000 0.000 0.357 779 H C 1.085 176.421 175.328 0.013 0.000 1.121 779 H CA 0.013 56.069 56.048 0.014 0.000 1.406 779 H CB 1.501 31.275 29.762 0.020 0.000 1.456 779 H HN 0.116 nan 8.280 nan 0.000 0.579 780 R N 2.029 122.275 120.500 -0.424 0.000 2.136 780 R HA -0.192 4.149 4.340 0.000 0.000 0.242 780 R C 0.918 177.205 176.300 -0.021 0.000 1.131 780 R CA 1.193 57.157 56.100 -0.226 0.000 0.937 780 R CB -0.534 29.579 30.300 -0.312 0.000 0.863 780 R HN 0.489 nan 8.270 nan 0.000 0.435 781 N N 1.224 120.013 118.700 0.149 0.000 2.447 781 N HA -0.058 4.682 4.740 0.000 0.000 0.263 781 N C 0.644 176.244 175.510 0.149 0.000 1.226 781 N CA 0.494 53.659 53.050 0.192 0.000 0.906 781 N CB 1.143 39.789 38.487 0.265 0.000 1.060 781 N HN 0.280 nan 8.380 nan 0.000 0.468 782 S N 2.541 118.285 115.700 0.073 0.000 2.414 782 S HA -0.071 4.399 4.470 0.000 0.000 0.227 782 S C 1.055 175.689 174.600 0.057 0.000 1.022 782 S CA 0.512 58.746 58.200 0.057 0.000 0.958 782 S CB 0.115 63.335 63.200 0.033 0.000 0.797 782 S HN 0.555 nan 8.310 nan 0.000 0.493 783 D N 2.087 122.505 120.400 0.029 0.000 2.097 783 D HA 0.020 4.660 4.640 0.000 0.000 0.195 783 D C 1.973 178.361 176.300 0.146 0.000 0.989 783 D CA 1.096 55.111 54.000 0.025 0.000 0.827 783 D CB -0.354 40.324 40.800 -0.204 0.000 0.966 783 D HN 0.401 nan 8.370 nan 0.000 0.456 784 I N 1.423 122.066 120.570 0.122 0.000 2.127 784 I HA -0.296 3.874 4.170 0.000 0.000 0.241 784 I C 2.578 178.742 176.117 0.078 0.000 1.075 784 I CA 1.210 62.574 61.300 0.106 0.000 1.334 784 I CB -0.305 37.651 38.000 -0.075 0.000 1.040 784 I HN -0.077 nan 8.210 nan 0.000 0.405 785 A N 1.016 123.895 122.820 0.098 0.000 1.908 785 A HA -0.297 4.024 4.320 0.000 0.000 0.218 785 A C 2.611 180.236 177.584 0.068 0.000 1.181 785 A CA 2.822 54.912 52.037 0.088 0.000 0.627 785 A CB -0.996 18.061 19.000 0.096 0.000 0.818 785 A HN 0.414 nan 8.150 nan 0.000 0.445 786 K N -0.611 119.834 120.400 0.074 0.000 2.057 786 K HA 0.188 4.509 4.320 0.000 0.000 0.207 786 K C 2.400 179.037 176.600 0.061 0.000 1.049 786 K CA 1.956 58.282 56.287 0.065 0.000 0.931 786 K CB -1.395 31.147 32.500 0.070 0.000 0.714 786 K HN 0.927 nan 8.250 nan 0.000 0.440 787 A N 1.045 123.909 122.820 0.073 0.000 1.898 787 A HA 0.271 4.591 4.320 0.000 0.000 0.216 787 A C 2.803 180.401 177.584 0.024 0.000 1.181 787 A CA 2.032 54.089 52.037 0.032 0.000 0.620 787 A CB -0.895 18.097 19.000 -0.013 0.000 0.819 787 A HN 0.891 nan 8.150 nan 0.000 0.442 788 A N 1.666 124.502 122.820 0.027 0.000 1.859 788 A HA -0.289 4.031 4.320 0.000 0.000 0.217 788 A C 1.794 179.402 177.584 0.040 0.000 1.198 788 A CA 2.359 54.410 52.037 0.023 0.000 0.629 788 A CB -1.029 17.981 19.000 0.017 0.000 0.830 788 A HN 0.802 nan 8.150 nan 0.000 0.446 789 N N -0.246 118.479 118.700 0.042 0.000 2.331 789 N HA -0.054 4.686 4.740 0.000 0.000 0.180 789 N C 1.421 176.962 175.510 0.052 0.000 1.019 789 N CA 1.542 54.620 53.050 0.046 0.000 0.881 789 N CB -0.637 37.873 38.487 0.038 0.000 0.972 789 N HN 0.325 nan 8.380 nan 0.000 0.435 790 S N 0.504 116.231 115.700 0.045 0.000 2.368 790 S HA -0.076 4.394 4.470 0.000 0.000 0.225 790 S C 1.659 176.294 174.600 0.059 0.000 1.030 790 S CA 0.864 59.088 58.200 0.040 0.000 0.999 790 S CB -0.451 62.766 63.200 0.028 0.000 0.844 790 S HN 0.320 nan 8.310 nan 0.000 0.459 791 L N 1.388 122.662 121.223 0.084 0.000 2.109 791 L HA 0.130 4.471 4.340 0.000 0.000 0.207 791 L C 2.009 179.041 176.870 0.271 0.000 1.086 791 L CA 1.206 56.142 54.840 0.159 0.000 0.760 791 L CB -0.754 41.404 42.059 0.166 0.000 0.910 791 L HN 0.216 nan 8.230 nan 0.000 0.437 792 L N -0.257 121.079 121.223 0.188 0.000 2.042 792 L HA -0.224 4.116 4.340 0.000 0.000 0.210 792 L C 2.742 179.748 176.870 0.228 0.000 1.076 792 L CA 2.161 57.118 54.840 0.195 0.000 0.749 792 L CB -0.865 41.244 42.059 0.083 0.000 0.893 792 L HN 0.604 nan 8.230 nan 0.000 0.432 793 S N -1.303 114.476 115.700 0.132 0.000 2.500 793 S HA -0.130 4.340 4.470 0.000 0.000 0.239 793 S C 1.939 176.571 174.600 0.054 0.000 0.989 793 S CA 0.373 58.622 58.200 0.082 0.000 0.951 793 S CB -0.558 62.666 63.200 0.039 0.000 0.759 793 S HN 0.459 nan 8.310 nan 0.000 0.523 794 R N -0.019 120.513 120.500 0.052 0.000 2.153 794 R HA 0.247 4.587 4.340 0.000 0.000 0.218 794 R C -0.072 176.080 176.300 -0.247 0.000 1.072 794 R CA 0.273 56.282 56.100 -0.152 0.000 0.990 794 R CB -0.483 29.630 30.300 -0.311 0.000 0.889 794 R HN 0.480 nan 8.270 nan 0.000 0.452 795 F N 1.623 121.568 119.950 -0.009 0.000 2.370 795 F HA 0.276 4.803 4.527 0.000 0.000 0.324 795 F C -1.389 174.405 175.800 -0.009 0.000 1.116 795 F CA -2.452 55.546 58.000 -0.004 0.000 1.123 795 F CB -0.216 38.797 39.000 0.022 0.000 1.238 795 F HN -0.155 nan 8.300 nan 0.000 0.536 796 P HA -0.009 nan 4.420 nan 0.000 0.270 796 P C 0.296 177.655 177.300 0.100 0.000 1.227 796 P CA 0.009 63.165 63.100 0.092 0.000 0.788 796 P CB 0.650 32.396 31.700 0.076 0.000 0.926 797 E N 1.883 122.118 120.200 0.058 0.000 2.216 797 E HA -0.081 4.269 4.350 0.000 0.000 0.192 797 E C 1.076 177.699 176.600 0.039 0.000 0.988 797 E CA 1.164 57.591 56.400 0.046 0.000 0.834 797 E CB -1.255 28.463 29.700 0.029 0.000 0.772 797 E HN 0.624 nan 8.360 nan 0.000 0.479 798 N N 0.000 118.723 118.700 0.039 0.000 1.763 798 N HA 0.000 4.740 4.740 0.000 0.000 0.220 798 N CA 0.000 53.069 53.050 0.031 0.000 0.885 798 N CB 0.000 38.512 38.487 0.041 0.000 1.341 798 N HN 0.000 nan 8.380 nan 0.000 0.667