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 2zk4_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 203 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N 0.827 122.046 121.223 -0.006 0.000 2.540 204 L HA 0.617 4.956 4.340 -0.001 0.000 0.276 204 L C 0.584 177.452 176.870 -0.003 0.000 1.212 204 L CA 1.067 55.904 54.840 -0.005 0.000 0.893 204 L CB -1.683 40.375 42.059 -0.003 0.000 1.138 204 L HN 2.020 nan 8.230 nan 0.000 0.491 205 N N 1.927 120.625 118.700 -0.003 0.000 2.545 205 N HA 0.873 5.613 4.740 -0.001 0.000 0.289 205 N C -0.594 174.916 175.510 -0.000 0.000 1.279 205 N CA -0.374 52.675 53.050 -0.002 0.000 0.824 205 N CB 0.502 38.987 38.487 -0.003 0.000 1.395 205 N HN 0.808 nan 8.380 nan 0.000 0.526 206 P HA -0.239 nan 4.420 nan 0.000 0.208 206 P C 1.285 178.587 177.300 0.003 0.000 1.189 206 P CA 2.860 65.962 63.100 0.002 0.000 0.931 206 P CB -0.608 31.093 31.700 0.002 0.000 0.783 207 E N 0.599 120.800 120.200 0.002 0.000 2.119 207 E HA -0.314 4.035 4.350 -0.001 0.000 0.221 207 E C 2.230 178.831 176.600 0.002 0.000 1.062 207 E CA 2.510 58.912 56.400 0.003 0.000 0.894 207 E CB -1.577 28.123 29.700 0.001 0.000 0.785 207 E HN 0.511 nan 8.360 nan 0.000 0.472 208 S N 1.857 117.556 115.700 -0.002 0.000 2.383 208 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 208 S C 2.348 176.950 174.600 0.002 0.000 1.030 208 S CA 1.242 59.439 58.200 -0.004 0.000 1.002 208 S CB -0.569 62.626 63.200 -0.010 0.000 0.829 208 S HN 0.538 nan 8.310 nan 0.000 0.467 209 A N 2.227 125.050 122.820 0.005 0.000 1.940 209 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 209 A C 2.006 179.600 177.584 0.016 0.000 1.176 209 A CA 1.778 53.821 52.037 0.010 0.000 0.631 209 A CB -0.888 18.117 19.000 0.008 0.000 0.814 209 A HN 0.492 nan 8.150 nan 0.000 0.446 210 D N -0.014 120.395 120.400 0.015 0.000 2.117 210 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 210 D C 1.866 178.184 176.300 0.031 0.000 0.987 210 D CA 1.088 55.100 54.000 0.021 0.000 0.829 210 D CB -0.232 40.578 40.800 0.018 0.000 0.961 210 D HN 0.497 nan 8.370 nan 0.000 0.460 211 L N 0.252 121.490 121.223 0.026 0.000 2.291 211 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 211 L C 2.403 179.296 176.870 0.038 0.000 1.120 211 L CA 0.501 55.359 54.840 0.031 0.000 0.799 211 L CB -0.121 41.946 42.059 0.013 0.000 0.925 211 L HN -0.130 nan 8.230 nan 0.000 0.446 212 R N 0.428 120.947 120.500 0.032 0.000 2.075 212 R HA 0.052 4.392 4.340 -0.001 0.000 0.226 212 R C 2.377 178.714 176.300 0.062 0.000 1.114 212 R CA 1.299 57.421 56.100 0.038 0.000 0.972 212 R CB -0.861 29.455 30.300 0.026 0.000 0.869 212 R HN 0.291 nan 8.270 nan 0.000 0.437 213 A N 1.356 124.213 122.820 0.061 0.000 1.902 213 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 213 A C 2.158 179.816 177.584 0.123 0.000 1.181 213 A CA 1.204 53.288 52.037 0.078 0.000 0.623 213 A CB -0.548 18.482 19.000 0.051 0.000 0.818 213 A HN 0.217 nan 8.150 nan 0.000 0.443 214 L N -0.154 121.138 121.223 0.114 0.000 2.017 214 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 214 L C 2.645 179.611 176.870 0.160 0.000 1.073 214 L CA 2.323 57.256 54.840 0.155 0.000 0.745 214 L CB -0.908 41.218 42.059 0.112 0.000 0.894 214 L HN 0.337 nan 8.230 nan 0.000 0.432 215 A N -0.645 122.245 122.820 0.117 0.000 1.902 215 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 215 A C 2.349 180.026 177.584 0.155 0.000 1.181 215 A CA 2.021 54.123 52.037 0.108 0.000 0.623 215 A CB -0.535 18.502 19.000 0.062 0.000 0.818 215 A HN 0.522 nan 8.150 nan 0.000 0.443 216 K N -1.490 119.009 120.400 0.165 0.000 2.211 216 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 216 K C 2.043 178.784 176.600 0.234 0.000 1.050 216 K CA 1.322 57.737 56.287 0.214 0.000 0.945 216 K CB -0.241 32.357 32.500 0.164 0.000 0.732 216 K HN 0.742 nan 8.250 nan 0.000 0.451 217 H N 1.134 120.275 119.070 0.118 0.000 2.326 217 H HA -0.018 4.538 4.556 -0.001 0.000 0.301 217 H C 1.688 177.094 175.328 0.130 0.000 1.081 217 H CA 1.488 57.594 56.048 0.096 0.000 1.334 217 H CB -0.234 29.568 29.762 0.066 0.000 1.385 217 H HN 0.028 nan 8.280 nan 0.000 0.504 218 L N -0.838 120.321 121.223 -0.107 0.000 2.072 218 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 218 L C 2.296 179.292 176.870 0.210 0.000 1.079 218 L CA 1.206 56.009 54.840 -0.063 0.000 0.752 218 L CB -0.603 41.497 42.059 0.068 0.000 0.906 218 L HN 0.292 nan 8.230 nan 0.000 0.436 219 Y N 1.109 121.453 120.300 0.072 0.000 2.224 219 Y HA -0.306 4.244 4.550 -0.000 0.000 0.289 219 Y C 2.166 178.165 175.900 0.165 0.000 1.146 219 Y CA 1.794 59.939 58.100 0.074 0.000 1.182 219 Y CB -0.399 38.077 38.460 0.026 0.000 0.983 219 Y HN 0.268 nan 8.280 nan 0.000 0.524 220 D N -1.074 119.353 120.400 0.044 0.000 2.183 220 D HA -0.113 4.527 4.640 -0.001 0.000 0.203 220 D C 1.990 178.304 176.300 0.023 0.000 0.969 220 D CA 1.505 55.476 54.000 -0.048 0.000 0.842 220 D CB 0.030 40.853 40.800 0.038 0.000 0.957 220 D HN 0.325 nan 8.370 nan 0.000 0.484 221 S N -1.050 114.695 115.700 0.076 0.000 2.387 221 S HA -0.102 4.367 4.470 -0.001 0.000 0.226 221 S C 1.680 176.418 174.600 0.230 0.000 1.026 221 S CA 0.459 58.717 58.200 0.096 0.000 0.972 221 S CB -0.542 62.648 63.200 -0.016 0.000 0.814 221 S HN 0.468 nan 8.310 nan 0.000 0.477 222 Y N 2.207 122.646 120.300 0.232 0.000 2.181 222 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 222 Y C 1.881 177.866 175.900 0.141 0.000 1.146 222 Y CA 1.375 59.604 58.100 0.214 0.000 1.164 222 Y CB -0.315 38.272 38.460 0.211 0.000 0.982 222 Y HN 0.144 nan 8.280 nan 0.000 0.515 223 I N 0.401 121.090 120.570 0.199 0.000 2.315 223 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 223 I C 1.930 178.006 176.117 -0.070 0.000 1.117 223 I CA 1.476 62.795 61.300 0.032 0.000 1.404 223 I CB -0.317 37.641 38.000 -0.070 0.000 1.071 223 I HN 0.192 nan 8.210 nan 0.000 0.419 224 K N 0.019 120.375 120.400 -0.074 0.000 2.486 224 K HA 0.036 4.356 4.320 -0.001 0.000 0.194 224 K C 1.645 178.129 176.600 -0.194 0.000 1.033 224 K CA 0.669 56.895 56.287 -0.101 0.000 1.004 224 K CB 0.143 32.608 32.500 -0.058 0.000 0.798 224 K HN 0.175 nan 8.250 nan 0.000 0.495 225 S N -0.185 115.297 115.700 -0.363 0.000 2.520 225 S HA 0.206 4.676 4.470 -0.001 0.000 0.219 225 S C -0.319 173.688 174.600 -0.989 0.000 1.028 225 S CA -0.210 57.583 58.200 -0.679 0.000 0.921 225 S CB 0.366 63.043 63.200 -0.871 0.000 0.844 225 S HN 0.044 nan 8.310 nan 0.000 0.495 226 F N 1.493 121.276 119.950 -0.278 0.000 2.460 226 F HA 0.453 4.980 4.527 -0.001 0.000 0.341 226 F C -2.206 173.467 175.800 -0.211 0.000 1.130 226 F CA -2.372 55.443 58.000 -0.308 0.000 0.962 226 F CB 1.254 39.927 39.000 -0.545 0.000 1.171 226 F HN -0.149 nan 8.300 nan 0.000 0.436 227 P HA -0.098 nan 4.420 nan 0.000 0.216 227 P C 0.145 177.454 177.300 0.014 0.000 1.153 227 P CA 0.870 63.966 63.100 -0.006 0.000 0.844 227 P CB 0.469 32.162 31.700 -0.012 0.000 0.787 228 L N 1.111 122.348 121.223 0.023 0.000 2.353 228 L HA 0.269 4.609 4.340 -0.001 0.000 0.269 228 L C 0.367 177.249 176.870 0.020 0.000 1.085 228 L CA -0.625 54.229 54.840 0.023 0.000 0.938 228 L CB -0.835 41.235 42.059 0.019 0.000 1.312 228 L HN -0.053 nan 8.230 nan 0.000 0.429 229 T N -0.429 114.155 114.554 0.050 0.000 2.748 229 T HA 0.096 4.445 4.350 -0.001 0.000 0.304 229 T C 1.181 175.943 174.700 0.104 0.000 1.041 229 T CA 0.041 62.203 62.100 0.103 0.000 1.033 229 T CB 0.708 69.690 68.868 0.190 0.000 0.995 229 T HN 0.612 nan 8.240 nan 0.000 0.536 230 K N 0.294 120.781 120.400 0.146 0.000 2.097 230 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 230 K C 2.430 179.085 176.600 0.091 0.000 1.050 230 K CA 1.060 57.412 56.287 0.108 0.000 0.938 230 K CB -0.836 31.733 32.500 0.114 0.000 0.718 230 K HN 0.712 nan 8.250 nan 0.000 0.442 231 A N 1.799 124.683 122.820 0.108 0.000 1.908 231 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 231 A C 2.085 179.709 177.584 0.067 0.000 1.181 231 A CA 1.875 53.963 52.037 0.085 0.000 0.627 231 A CB -0.504 18.559 19.000 0.105 0.000 0.818 231 A HN 0.413 nan 8.150 nan 0.000 0.445 232 K N -0.475 119.968 120.400 0.071 0.000 2.025 232 K HA -0.020 4.299 4.320 -0.001 0.000 0.207 232 K C 2.204 178.834 176.600 0.051 0.000 1.049 232 K CA 1.104 57.424 56.287 0.055 0.000 0.933 232 K CB -0.352 32.179 32.500 0.052 0.000 0.714 232 K HN 0.336 nan 8.250 nan 0.000 0.438 233 A N 1.865 124.721 122.820 0.059 0.000 1.917 233 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 233 A C 2.060 179.679 177.584 0.057 0.000 1.182 233 A CA 1.466 53.541 52.037 0.065 0.000 0.633 233 A CB -0.479 18.564 19.000 0.072 0.000 0.819 233 A HN 0.249 nan 8.150 nan 0.000 0.448 234 R N -0.359 120.171 120.500 0.051 0.000 2.075 234 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 234 R C 2.403 178.715 176.300 0.021 0.000 1.126 234 R CA 1.435 57.557 56.100 0.036 0.000 0.963 234 R CB -1.528 28.792 30.300 0.033 0.000 0.858 234 R HN 0.532 nan 8.270 nan 0.000 0.435 235 A N 1.322 124.156 122.820 0.024 0.000 1.933 235 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 235 A C 2.327 179.914 177.584 0.005 0.000 1.175 235 A CA 1.184 53.229 52.037 0.014 0.000 0.628 235 A CB -0.493 18.519 19.000 0.019 0.000 0.814 235 A HN 0.198 nan 8.150 nan 0.000 0.444 236 I N -0.485 120.093 120.570 0.013 0.000 2.142 236 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 236 I C 2.407 178.507 176.117 -0.029 0.000 1.078 236 I CA 1.213 62.515 61.300 0.004 0.000 1.343 236 I CB -0.485 37.532 38.000 0.027 0.000 1.046 236 I HN 0.277 nan 8.210 nan 0.000 0.405 237 L N 0.450 121.659 121.223 -0.023 0.000 2.017 237 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 237 L C 2.317 179.139 176.870 -0.081 0.000 1.073 237 L CA 1.814 56.610 54.840 -0.072 0.000 0.745 237 L CB -0.964 41.088 42.059 -0.012 0.000 0.894 237 L HN 0.401 nan 8.230 nan 0.000 0.432 238 T N -2.416 112.114 114.554 -0.040 0.000 3.439 238 T HA 0.199 4.549 4.350 -0.001 0.000 0.251 238 T C 1.425 176.101 174.700 -0.040 0.000 1.108 238 T CA 0.255 62.332 62.100 -0.037 0.000 0.982 238 T CB -0.343 68.514 68.868 -0.019 0.000 1.024 238 T HN 0.514 nan 8.240 nan 0.000 0.573 239 G N 2.851 111.620 108.800 -0.052 0.000 2.225 239 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.272 239 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.272 239 G C 0.284 175.168 174.900 -0.027 0.000 0.996 239 G CA 0.696 45.769 45.100 -0.045 0.000 0.710 239 G HN 0.934 nan 8.290 nan 0.000 0.522 240 K N 0.335 120.724 120.400 -0.019 0.000 2.449 240 K HA 0.434 4.754 4.320 -0.001 0.000 0.237 240 K C 0.097 176.692 176.600 -0.007 0.000 1.265 240 K CA 0.382 56.662 56.287 -0.012 0.000 1.193 240 K CB -0.580 31.916 32.500 -0.007 0.000 1.515 240 K HN 0.638 nan 8.250 nan 0.000 0.259 241 T N -2.653 111.895 114.554 -0.009 0.000 2.886 241 T HA 0.109 4.458 4.350 -0.001 0.000 0.341 241 T C 0.213 174.910 174.700 -0.005 0.000 1.839 241 T CA -0.621 61.477 62.100 -0.005 0.000 1.052 241 T CB 1.161 70.028 68.868 -0.002 0.000 1.715 241 T HN 0.230 nan 8.240 nan 0.000 0.504 242 T N -2.580 111.973 114.554 -0.001 0.000 3.058 242 T HA 0.283 4.633 4.350 -0.001 0.000 0.278 242 T C 0.637 175.341 174.700 0.006 0.000 0.974 242 T CA 0.479 62.580 62.100 0.001 0.000 0.893 242 T CB 0.028 68.897 68.868 0.001 0.000 1.138 242 T HN 0.828 nan 8.240 nan 0.000 0.529 243 D N 0.991 121.394 120.400 0.006 0.000 2.489 243 D HA 0.084 4.724 4.640 -0.001 0.000 0.231 243 D C 1.201 177.508 176.300 0.012 0.000 1.114 243 D CA -0.153 53.852 54.000 0.009 0.000 0.842 243 D CB 0.084 40.888 40.800 0.007 0.000 1.133 243 D HN 0.196 nan 8.370 nan 0.000 0.506 244 K N 0.714 121.120 120.400 0.011 0.000 2.374 244 K HA 0.203 4.523 4.320 -0.001 0.000 0.196 244 K C 0.179 176.788 176.600 0.015 0.000 1.023 244 K CA -0.125 56.170 56.287 0.014 0.000 1.103 244 K CB 0.830 33.336 32.500 0.011 0.000 0.848 244 K HN -0.114 nan 8.250 nan 0.000 0.528 245 S N 3.541 119.250 115.700 0.015 0.000 2.516 245 S HA 0.105 4.575 4.470 -0.001 0.000 0.282 245 S C -1.851 172.779 174.600 0.048 0.000 1.286 245 S CA -0.876 57.334 58.200 0.016 0.000 1.066 245 S CB 0.435 63.643 63.200 0.015 0.000 0.884 245 S HN 0.198 nan 8.310 nan 0.000 0.491 246 P HA 0.352 nan 4.420 nan 0.000 0.287 246 P C -0.870 176.531 177.300 0.169 0.000 1.270 246 P CA -0.707 62.464 63.100 0.117 0.000 0.844 246 P CB 0.648 32.421 31.700 0.120 0.000 1.068 247 F N 2.465 122.460 119.950 0.075 0.000 2.438 247 F HA 0.213 4.740 4.527 -0.001 0.000 0.356 247 F C -0.314 175.577 175.800 0.152 0.000 1.099 247 F CA -0.425 57.628 58.000 0.089 0.000 1.185 247 F CB 0.574 39.616 39.000 0.070 0.000 1.115 247 F HN -0.009 nan 8.300 nan 0.000 0.526 248 V N 8.164 127.796 119.914 -0.470 0.000 2.461 248 V HA 0.248 4.368 4.120 -0.001 0.000 0.275 248 V C 0.053 175.953 176.094 -0.324 0.000 1.047 248 V CA -0.419 61.757 62.300 -0.207 0.000 0.955 248 V CB 1.157 32.933 31.823 -0.078 0.000 0.988 248 V HN 0.533 nan 8.190 nan 0.000 0.471 249 I N 6.286 126.824 120.570 -0.054 0.000 2.355 249 I HA 0.341 4.511 4.170 -0.001 0.000 0.288 249 I C 0.060 176.145 176.117 -0.054 0.000 0.999 249 I CA -0.107 61.110 61.300 -0.137 0.000 1.163 249 I CB 1.033 38.940 38.000 -0.156 0.000 1.316 249 I HN 0.784 nan 8.210 nan 0.000 0.454 250 Y N 2.865 122.999 120.300 -0.277 0.000 2.728 250 Y HA 0.533 5.083 4.550 -0.000 0.000 0.256 250 Y C -0.611 175.209 175.900 -0.133 0.000 1.112 250 Y CA -0.885 57.139 58.100 -0.126 0.000 1.240 250 Y CB 0.172 38.615 38.460 -0.027 0.000 1.337 250 Y HN 0.520 nan 8.280 nan 0.000 0.559 251 D N -1.842 118.037 120.400 -0.867 0.000 2.725 251 D HA 0.122 4.762 4.640 -0.001 0.000 0.292 251 D C 0.318 176.307 176.300 -0.518 0.000 1.288 251 D CA -0.707 52.969 54.000 -0.541 0.000 0.784 251 D CB 0.517 41.044 40.800 -0.455 0.000 1.308 251 D HN -0.081 nan 8.370 nan 0.000 0.429 252 M N 0.671 120.175 119.600 -0.160 0.000 2.108 252 M HA -0.020 4.460 4.480 -0.001 0.000 0.261 252 M C 1.621 177.852 176.300 -0.114 0.000 1.066 252 M CA 2.061 57.316 55.300 -0.075 0.000 1.107 252 M CB -1.063 31.551 32.600 0.023 0.000 1.356 252 M HN 0.623 nan 8.290 nan 0.000 0.406 253 N N -0.845 117.775 118.700 -0.134 0.000 2.084 253 N HA -0.128 4.611 4.740 -0.001 0.000 0.190 253 N C 1.415 176.883 175.510 -0.071 0.000 1.030 253 N CA 2.058 55.059 53.050 -0.081 0.000 0.849 253 N CB -0.167 38.280 38.487 -0.067 0.000 1.012 253 N HN 0.346 nan 8.380 nan 0.000 0.423 254 S N 0.872 116.442 115.700 -0.218 0.000 2.356 254 S HA -0.107 4.363 4.470 -0.001 0.000 0.223 254 S C 1.802 176.409 174.600 0.012 0.000 1.032 254 S CA 0.835 58.961 58.200 -0.123 0.000 1.005 254 S CB -0.636 62.248 63.200 -0.526 0.000 0.867 254 S HN 0.379 nan 8.310 nan 0.000 0.449 255 L N 1.589 122.694 121.223 -0.197 0.000 1.971 255 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 255 L C 2.234 179.120 176.870 0.027 0.000 1.072 255 L CA 2.015 56.782 54.840 -0.121 0.000 0.758 255 L CB -0.966 40.967 42.059 -0.211 0.000 0.889 255 L HN 0.399 nan 8.230 nan 0.000 0.433 256 M N -1.114 118.491 119.600 0.008 0.000 2.110 256 M HA -0.333 4.146 4.480 -0.001 0.000 0.257 256 M C 2.277 178.610 176.300 0.055 0.000 1.071 256 M CA 2.057 57.374 55.300 0.029 0.000 1.096 256 M CB -0.329 32.279 32.600 0.014 0.000 1.300 256 M HN 0.287 nan 8.290 nan 0.000 0.411 257 M N -0.250 119.397 119.600 0.078 0.000 2.144 257 M HA -0.151 4.329 4.480 -0.001 0.000 0.260 257 M C 2.282 178.556 176.300 -0.043 0.000 1.067 257 M CA 1.838 57.154 55.300 0.026 0.000 1.095 257 M CB -2.062 30.626 32.600 0.147 0.000 1.365 257 M HN 0.483 nan 8.290 nan 0.000 0.406 258 G N 0.171 109.088 108.800 0.194 0.000 2.681 258 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 258 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 258 G C 1.446 176.465 174.900 0.198 0.000 1.210 258 G CA 1.575 46.834 45.100 0.266 0.000 0.783 258 G HN 0.547 nan 8.290 nan 0.000 0.609 259 E N -0.122 120.237 120.200 0.266 0.000 2.209 259 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 259 E C 1.404 178.071 176.600 0.112 0.000 0.993 259 E CA 0.831 57.419 56.400 0.314 0.000 0.819 259 E CB -0.077 29.756 29.700 0.222 0.000 0.745 259 E HN 0.301 nan 8.360 nan 0.000 0.477 260 D N -0.845 119.563 120.400 0.013 0.000 2.332 260 D HA -0.032 4.607 4.640 -0.001 0.000 0.244 260 D C 0.485 176.692 176.300 -0.155 0.000 1.136 260 D CA 0.409 54.372 54.000 -0.061 0.000 0.884 260 D CB 0.294 41.050 40.800 -0.074 0.000 0.906 260 D HN 0.096 nan 8.370 nan 0.000 0.520 261 K N -0.767 119.530 120.400 -0.172 0.000 2.941 261 K HA 0.131 4.451 4.320 -0.001 0.000 0.249 261 K C 0.881 177.397 176.600 -0.139 0.000 2.165 261 K CA -0.202 55.941 56.287 -0.239 0.000 1.282 261 K CB -0.330 31.833 32.500 -0.562 0.000 2.449 261 K HN 0.031 nan 8.250 nan 0.000 0.426 262 I N 3.915 124.416 120.570 -0.116 0.000 2.577 262 I HA 0.103 4.273 4.170 -0.001 0.000 0.299 262 I C 0.351 176.307 176.117 -0.268 0.000 1.157 262 I CA -0.453 60.758 61.300 -0.148 0.000 1.418 262 I CB -0.682 37.247 38.000 -0.118 0.000 1.467 262 I HN 0.182 nan 8.210 nan 0.000 0.624 263 K N 5.405 125.699 120.400 -0.177 0.000 2.547 263 K HA -0.103 4.216 4.320 -0.001 0.000 0.275 263 K C -1.462 175.002 176.600 -0.226 0.000 1.001 263 K CA 0.733 56.945 56.287 -0.125 0.000 1.111 263 K CB 0.168 32.619 32.500 -0.081 0.000 0.832 263 K HN 0.545 nan 8.250 nan 0.000 0.485 264 F N 3.416 123.389 119.950 0.038 0.000 2.691 264 F HA 0.260 4.787 4.527 -0.001 0.000 0.371 264 F C -0.128 175.702 175.800 0.050 0.000 1.159 264 F CA -1.019 57.023 58.000 0.071 0.000 1.174 264 F CB 1.620 40.684 39.000 0.108 0.000 1.419 264 F HN 0.539 nan 8.300 nan 0.000 0.514 265 K N 2.280 122.805 120.400 0.208 0.000 3.077 265 K HA 0.066 4.386 4.320 -0.001 0.000 0.269 265 K C -0.427 176.262 176.600 0.149 0.000 0.973 265 K CA 0.085 56.417 56.287 0.075 0.000 1.162 265 K CB -0.772 31.753 32.500 0.042 0.000 1.079 265 K HN 0.667 nan 8.250 nan 0.000 0.456 266 H N 0.084 119.227 119.070 0.122 0.000 2.935 266 H HA -0.167 4.388 4.556 -0.001 0.000 0.341 266 H C 0.998 176.311 175.328 -0.025 0.000 1.161 266 H CA -0.280 55.777 56.048 0.015 0.000 1.135 266 H CB -0.521 29.216 29.762 -0.041 0.000 1.605 266 H HN 0.394 nan 8.280 nan 0.000 0.409 267 I N 1.012 121.722 120.570 0.234 0.000 2.454 267 I HA -0.124 4.045 4.170 -0.001 0.000 0.254 267 I C 0.943 177.049 176.117 -0.019 0.000 1.156 267 I CA 1.804 63.214 61.300 0.184 0.000 1.433 267 I CB -0.004 38.322 38.000 0.544 0.000 1.082 267 I HN 0.376 nan 8.210 nan 0.000 0.432 268 T N 4.094 118.614 114.554 -0.058 0.000 3.540 268 T HA 0.243 4.593 4.350 -0.001 0.000 0.269 268 T C -2.286 172.320 174.700 -0.156 0.000 1.481 268 T CA -1.185 60.852 62.100 -0.105 0.000 1.224 268 T CB -0.057 68.705 68.868 -0.177 0.000 1.192 268 T HN 0.184 nan 8.240 nan 0.000 0.756 269 P HA -0.082 nan 4.420 nan 0.000 0.272 269 P C -0.191 177.054 177.300 -0.091 0.000 1.194 269 P CA -0.345 62.678 63.100 -0.130 0.000 0.777 269 P CB 0.250 31.831 31.700 -0.198 0.000 0.814 270 L N 0.230 121.434 121.223 -0.032 0.000 3.677 270 L HA -0.224 4.116 4.340 -0.001 0.000 0.593 270 L C 0.217 177.045 176.870 -0.071 0.000 1.057 270 L CA 1.472 56.299 54.840 -0.021 0.000 0.993 270 L CB -2.136 39.909 42.059 -0.023 0.000 1.143 270 L HN 0.565 nan 8.230 nan 0.000 0.745 271 Q N 0.096 119.822 119.800 -0.123 0.000 3.115 271 Q HA 0.066 4.406 4.340 -0.001 0.000 0.195 271 Q C 0.972 176.819 176.000 -0.255 0.000 0.832 271 Q CA 0.296 55.999 55.803 -0.167 0.000 1.287 271 Q CB 0.657 29.290 28.738 -0.175 0.000 1.605 271 Q HN 0.661 nan 8.270 nan 0.000 0.620 272 E N 2.361 122.502 120.200 -0.098 0.000 2.171 272 E HA -0.245 4.105 4.350 -0.001 0.000 0.197 272 E C 0.492 177.031 176.600 -0.101 0.000 0.997 272 E CA 1.833 58.209 56.400 -0.040 0.000 0.810 272 E CB 0.285 29.992 29.700 0.011 0.000 0.738 272 E HN 0.690 nan 8.360 nan 0.000 0.467 273 Q N -1.256 118.477 119.800 -0.112 0.000 2.620 273 Q HA 0.291 4.631 4.340 -0.001 0.000 0.348 273 Q C -1.375 174.573 176.000 -0.086 0.000 0.675 273 Q CA -0.603 55.138 55.803 -0.104 0.000 0.985 273 Q CB 0.841 29.541 28.738 -0.064 0.000 1.186 273 Q HN 0.068 nan 8.270 nan 0.000 0.490 274 S N -1.200 114.460 115.700 -0.068 0.000 2.635 274 S HA 0.153 4.622 4.470 -0.001 0.000 0.327 274 S C -0.362 174.205 174.600 -0.056 0.000 0.917 274 S CA -0.112 58.053 58.200 -0.058 0.000 0.827 274 S CB 1.159 64.320 63.200 -0.065 0.000 1.065 274 S HN 0.685 nan 8.310 nan 0.000 0.474 275 K N 1.461 121.835 120.400 -0.044 0.000 2.351 275 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 275 K C 0.107 176.675 176.600 -0.053 0.000 1.041 275 K CA 1.622 57.885 56.287 -0.040 0.000 0.935 275 K CB -0.057 32.424 32.500 -0.031 0.000 0.734 275 K HN 0.645 nan 8.250 nan 0.000 0.486 276 E N -0.230 119.922 120.200 -0.079 0.000 2.176 276 E HA 0.050 4.399 4.350 -0.001 0.000 0.267 276 E C 0.268 176.794 176.600 -0.123 0.000 0.893 276 E CA -0.311 56.020 56.400 -0.114 0.000 0.761 276 E CB 2.241 31.833 29.700 -0.180 0.000 1.133 276 E HN -0.169 nan 8.360 nan 0.000 0.409 277 V N 3.613 123.476 119.914 -0.085 0.000 2.307 277 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 277 V C 1.983 178.018 176.094 -0.099 0.000 1.045 277 V CA 2.674 64.951 62.300 -0.039 0.000 1.024 277 V CB -0.263 31.601 31.823 0.069 0.000 0.651 277 V HN 0.874 nan 8.190 nan 0.000 0.449 278 A N 0.033 122.730 122.820 -0.206 0.000 1.940 278 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 278 A C 2.130 179.411 177.584 -0.504 0.000 1.190 278 A CA 2.650 54.467 52.037 -0.368 0.000 0.647 278 A CB -0.717 17.942 19.000 -0.567 0.000 0.821 278 A HN 0.652 nan 8.150 nan 0.000 0.457 279 I N -2.083 118.173 120.570 -0.524 0.000 2.406 279 I HA -0.125 4.045 4.170 -0.001 0.000 0.249 279 I C 2.682 178.771 176.117 -0.047 0.000 1.122 279 I CA 1.041 62.145 61.300 -0.327 0.000 1.431 279 I CB -0.297 37.549 38.000 -0.256 0.000 1.087 279 I HN 0.299 nan 8.210 nan 0.000 0.424 280 R N 0.927 121.380 120.500 -0.079 0.000 2.096 280 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 280 R C 2.259 178.549 176.300 -0.017 0.000 1.127 280 R CA 1.243 57.307 56.100 -0.060 0.000 0.968 280 R CB 0.069 30.310 30.300 -0.099 0.000 0.861 280 R HN 0.206 nan 8.270 nan 0.000 0.440 281 I N 0.080 120.665 120.570 0.025 0.000 2.113 281 I HA -0.284 3.885 4.170 -0.001 0.000 0.238 281 I C 2.131 178.327 176.117 0.131 0.000 1.070 281 I CA 1.276 62.632 61.300 0.092 0.000 1.332 281 I CB -1.337 36.753 38.000 0.150 0.000 1.044 281 I HN 0.120 nan 8.210 nan 0.000 0.402 282 F N 2.108 122.090 119.950 0.053 0.000 2.115 282 F HA -0.301 4.225 4.527 -0.001 0.000 0.300 282 F C 2.710 178.559 175.800 0.083 0.000 1.092 282 F CA 1.826 59.893 58.000 0.112 0.000 1.245 282 F CB -0.254 38.882 39.000 0.227 0.000 0.995 282 F HN 0.187 nan 8.300 nan 0.000 0.481 283 Q N -0.062 119.828 119.800 0.150 0.000 2.124 283 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 283 Q C 2.584 178.616 176.000 0.055 0.000 0.977 283 Q CA 1.411 57.264 55.803 0.084 0.000 0.850 283 Q CB -1.305 27.476 28.738 0.070 0.000 0.901 283 Q HN 0.563 nan 8.270 nan 0.000 0.429 284 G N 0.436 109.268 108.800 0.052 0.000 2.434 284 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.214 284 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.214 284 G C 1.761 176.720 174.900 0.098 0.000 1.202 284 G CA 0.915 46.090 45.100 0.126 0.000 0.788 284 G HN 0.476 nan 8.290 nan 0.000 0.539 285 C N 0.295 119.592 119.300 -0.006 0.000 2.391 285 C HA -0.163 4.297 4.460 -0.001 0.000 0.276 285 C C 2.885 177.767 174.990 -0.181 0.000 1.217 285 C CA 1.866 60.824 59.018 -0.099 0.000 1.766 285 C CB -1.112 26.527 27.740 -0.169 0.000 2.046 285 C HN 0.581 nan 8.230 nan 0.000 0.475 286 Q N -1.099 118.552 119.800 -0.248 0.000 1.975 286 Q HA -0.225 4.114 4.340 -0.001 0.000 0.205 286 Q C 2.082 178.051 176.000 -0.052 0.000 0.990 286 Q CA 2.214 57.902 55.803 -0.191 0.000 0.845 286 Q CB -0.590 28.074 28.738 -0.123 0.000 0.913 286 Q HN 0.822 nan 8.270 nan 0.000 0.420 287 F N 1.424 121.341 119.950 -0.055 0.000 2.202 287 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 287 F C 2.262 178.032 175.800 -0.050 0.000 1.082 287 F CA 1.302 59.294 58.000 -0.012 0.000 1.313 287 F CB -0.085 38.941 39.000 0.044 0.000 1.024 287 F HN -0.073 nan 8.300 nan 0.000 0.495 288 R N 0.610 120.907 120.500 -0.338 0.000 2.073 288 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 288 R C 2.342 178.404 176.300 -0.396 0.000 1.134 288 R CA 1.737 57.594 56.100 -0.405 0.000 0.952 288 R CB -0.947 29.265 30.300 -0.147 0.000 0.850 288 R HN 0.353 nan 8.270 nan 0.000 0.433 289 S N 0.363 115.879 115.700 -0.306 0.000 2.370 289 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 289 S C 2.093 176.484 174.600 -0.347 0.000 1.033 289 S CA 1.395 59.408 58.200 -0.311 0.000 1.011 289 S CB -0.347 62.683 63.200 -0.284 0.000 0.852 289 S HN 0.121 nan 8.310 nan 0.000 0.457 290 V N 1.756 121.439 119.914 -0.384 0.000 2.380 290 V HA -0.235 3.885 4.120 -0.001 0.000 0.251 290 V C 2.482 178.338 176.094 -0.397 0.000 1.063 290 V CA 2.083 64.120 62.300 -0.439 0.000 1.055 290 V CB -0.610 30.896 31.823 -0.529 0.000 0.657 290 V HN 0.545 nan 8.190 nan 0.000 0.455 291 E N 0.044 119.959 120.200 -0.475 0.000 2.072 291 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 291 E C 2.270 178.726 176.600 -0.240 0.000 0.982 291 E CA 1.063 57.240 56.400 -0.372 0.000 0.803 291 E CB -0.230 29.188 29.700 -0.470 0.000 0.755 291 E HN 0.555 nan 8.360 nan 0.000 0.453 292 A N 0.519 123.196 122.820 -0.238 0.000 1.933 292 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 292 A C 2.354 179.849 177.584 -0.148 0.000 1.175 292 A CA 1.355 53.297 52.037 -0.160 0.000 0.628 292 A CB -0.599 18.279 19.000 -0.204 0.000 0.814 292 A HN 0.225 nan 8.150 nan 0.000 0.444 293 V N -0.043 119.745 119.914 -0.209 0.000 2.295 293 V HA -0.345 3.775 4.120 -0.001 0.000 0.246 293 V C 2.636 178.653 176.094 -0.129 0.000 1.049 293 V CA 2.318 64.507 62.300 -0.185 0.000 1.024 293 V CB -1.030 30.661 31.823 -0.220 0.000 0.648 293 V HN 0.673 nan 8.190 nan 0.000 0.447 294 Q N -0.184 119.533 119.800 -0.138 0.000 2.077 294 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 294 Q C 2.254 178.192 176.000 -0.103 0.000 0.989 294 Q CA 2.181 57.919 55.803 -0.107 0.000 0.853 294 Q CB -0.247 28.426 28.738 -0.107 0.000 0.907 294 Q HN 0.710 nan 8.270 nan 0.000 0.418 295 E N 0.198 120.332 120.200 -0.110 0.000 2.015 295 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 295 E C 1.941 178.475 176.600 -0.111 0.000 0.991 295 E CA 0.902 57.206 56.400 -0.159 0.000 0.802 295 E CB -0.070 29.559 29.700 -0.118 0.000 0.759 295 E HN 0.204 nan 8.360 nan 0.000 0.447 296 I N 1.389 121.996 120.570 0.061 0.000 2.236 296 I HA -0.284 3.885 4.170 -0.001 0.000 0.249 296 I C 2.330 178.479 176.117 0.052 0.000 1.102 296 I CA 1.569 62.964 61.300 0.158 0.000 1.365 296 I CB -1.213 36.823 38.000 0.060 0.000 1.051 296 I HN 0.093 nan 8.210 nan 0.000 0.420 297 T N -0.321 114.210 114.554 -0.039 0.000 2.746 297 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 297 T C 1.862 176.508 174.700 -0.090 0.000 1.039 297 T CA 1.565 63.621 62.100 -0.074 0.000 1.142 297 T CB -0.199 68.634 68.868 -0.058 0.000 0.866 297 T HN 0.512 nan 8.240 nan 0.000 0.444 298 E N -0.245 119.900 120.200 -0.092 0.000 2.110 298 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 298 E C 1.988 178.522 176.600 -0.110 0.000 0.988 298 E CA 0.819 57.157 56.400 -0.104 0.000 0.804 298 E CB -0.233 29.386 29.700 -0.135 0.000 0.745 298 E HN 0.601 nan 8.360 nan 0.000 0.458 299 Y N 0.992 121.151 120.300 -0.235 0.000 2.114 299 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 299 Y C 2.157 177.957 175.900 -0.167 0.000 1.143 299 Y CA 1.776 59.760 58.100 -0.192 0.000 1.135 299 Y CB -0.883 37.518 38.460 -0.098 0.000 0.980 299 Y HN 0.137 nan 8.280 nan 0.000 0.499 300 A N 0.851 123.458 122.820 -0.355 0.000 1.869 300 A HA -0.330 3.990 4.320 -0.001 0.000 0.218 300 A C 2.211 179.415 177.584 -0.633 0.000 1.203 300 A CA 2.664 54.299 52.037 -0.670 0.000 0.638 300 A CB -0.869 17.617 19.000 -0.856 0.000 0.831 300 A HN 0.584 nan 8.150 nan 0.000 0.450 301 K N 0.151 120.340 120.400 -0.353 0.000 2.144 301 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 301 K C 2.210 178.785 176.600 -0.042 0.000 1.047 301 K CA 1.847 58.106 56.287 -0.046 0.000 0.927 301 K CB -0.372 32.126 32.500 -0.003 0.000 0.716 301 K HN 0.674 nan 8.250 nan 0.000 0.454 302 S N 0.827 116.431 115.700 -0.160 0.000 2.515 302 S HA -0.013 4.457 4.470 -0.001 0.000 0.231 302 S C 0.804 175.351 174.600 -0.088 0.000 0.987 302 S CA -0.067 58.075 58.200 -0.097 0.000 0.936 302 S CB -0.473 62.643 63.200 -0.140 0.000 0.766 302 S HN 0.148 nan 8.310 nan 0.000 0.528 303 I N 3.076 123.528 120.570 -0.197 0.000 2.581 303 I HA 0.185 4.355 4.170 -0.001 0.000 0.285 303 I C -2.388 173.777 176.117 0.081 0.000 1.129 303 I CA -2.082 59.154 61.300 -0.106 0.000 1.397 303 I CB 0.180 38.083 38.000 -0.162 0.000 1.399 303 I HN 0.006 nan 8.210 nan 0.000 0.537 304 P HA -0.050 nan 4.420 nan 0.000 0.255 304 P C 0.888 178.249 177.300 0.101 0.000 1.173 304 P CA 1.010 64.181 63.100 0.118 0.000 0.780 304 P CB 0.371 32.145 31.700 0.122 0.000 0.758 305 G N 3.238 112.092 108.800 0.089 0.000 2.308 305 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.221 305 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.221 305 G C 0.921 175.861 174.900 0.067 0.000 1.032 305 G CA 0.161 45.299 45.100 0.063 0.000 0.623 305 G HN 0.476 nan 8.290 nan 0.000 0.506 306 F N 2.448 122.393 119.950 -0.010 0.000 2.063 306 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 306 F C 2.776 178.568 175.800 -0.013 0.000 1.109 306 F CA 3.736 61.727 58.000 -0.016 0.000 1.212 306 F CB -0.322 38.658 39.000 -0.033 0.000 0.973 306 F HN 0.572 nan 8.300 nan 0.000 0.480 307 V N -1.497 118.452 119.914 0.058 0.000 3.141 307 V HA -0.109 4.010 4.120 -0.001 0.000 0.265 307 V C 1.422 177.450 176.094 -0.109 0.000 1.126 307 V CA 1.767 64.035 62.300 -0.054 0.000 1.141 307 V CB -1.062 30.806 31.823 0.076 0.000 0.743 307 V HN 0.388 nan 8.190 nan 0.000 0.492 308 N N 0.849 119.499 118.700 -0.082 0.000 2.449 308 N HA 0.265 5.004 4.740 -0.001 0.000 0.191 308 N C 0.342 175.790 175.510 -0.103 0.000 1.161 308 N CA 0.323 53.332 53.050 -0.069 0.000 0.863 308 N CB 0.130 38.598 38.487 -0.032 0.000 0.980 308 N HN 0.517 nan 8.380 nan 0.000 0.458 309 L N -0.292 120.821 121.223 -0.184 0.000 2.376 309 L HA 0.250 4.590 4.340 -0.001 0.000 0.267 309 L C 0.808 177.577 176.870 -0.168 0.000 1.035 309 L CA -0.989 53.739 54.840 -0.186 0.000 0.800 309 L CB 0.717 42.611 42.059 -0.275 0.000 1.290 309 L HN -0.037 nan 8.230 nan 0.000 0.462 310 D N 0.659 120.982 120.400 -0.129 0.000 2.458 310 D HA -0.055 4.585 4.640 -0.001 0.000 0.243 310 D C 0.843 177.074 176.300 -0.115 0.000 1.146 310 D CA -0.129 53.813 54.000 -0.095 0.000 0.877 310 D CB 1.241 42.002 40.800 -0.065 0.000 1.176 310 D HN 0.323 nan 8.370 nan 0.000 0.461 311 L N 5.440 126.613 121.223 -0.084 0.000 2.043 311 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 311 L C 1.624 178.462 176.870 -0.053 0.000 1.075 311 L CA 1.976 56.773 54.840 -0.072 0.000 0.752 311 L CB -0.971 41.064 42.059 -0.040 0.000 0.891 311 L HN 0.500 nan 8.230 nan 0.000 0.432 312 N N -0.683 117.996 118.700 -0.036 0.000 2.142 312 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 312 N C 1.466 176.970 175.510 -0.009 0.000 1.023 312 N CA 1.366 54.409 53.050 -0.013 0.000 0.852 312 N CB -0.296 38.188 38.487 -0.005 0.000 0.998 312 N HN 0.355 nan 8.380 nan 0.000 0.424 313 D N 0.817 121.197 120.400 -0.033 0.000 2.104 313 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 313 D C 1.850 178.133 176.300 -0.028 0.000 0.994 313 D CA 0.934 54.918 54.000 -0.026 0.000 0.830 313 D CB -0.397 40.369 40.800 -0.056 0.000 0.959 313 D HN 0.326 nan 8.370 nan 0.000 0.452 314 Q N -0.007 119.713 119.800 -0.133 0.000 2.156 314 Q HA -0.163 4.177 4.340 -0.001 0.000 0.211 314 Q C 2.235 178.310 176.000 0.126 0.000 0.995 314 Q CA 1.281 56.979 55.803 -0.176 0.000 0.877 314 Q CB -0.042 28.495 28.738 -0.334 0.000 0.920 314 Q HN 0.215 nan 8.270 nan 0.000 0.416 315 V N -0.539 119.417 119.914 0.070 0.000 2.591 315 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 315 V C 2.188 178.339 176.094 0.095 0.000 1.053 315 V CA 1.900 64.251 62.300 0.085 0.000 1.068 315 V CB -0.508 31.342 31.823 0.045 0.000 0.689 315 V HN 0.409 nan 8.190 nan 0.000 0.462 316 T N -0.331 114.288 114.554 0.108 0.000 2.942 316 T HA -0.006 4.344 4.350 -0.001 0.000 0.265 316 T C 1.821 176.669 174.700 0.246 0.000 1.062 316 T CA 1.039 63.245 62.100 0.176 0.000 1.139 316 T CB -0.180 68.792 68.868 0.174 0.000 0.883 316 T HN 0.346 nan 8.240 nan 0.000 0.468 317 L N 0.522 121.863 121.223 0.197 0.000 2.017 317 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 317 L C 2.598 179.584 176.870 0.193 0.000 1.073 317 L CA 1.325 56.292 54.840 0.212 0.000 0.745 317 L CB -0.560 41.666 42.059 0.278 0.000 0.894 317 L HN 0.291 nan 8.230 nan 0.000 0.432 318 L N -0.271 121.056 121.223 0.174 0.000 2.093 318 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 318 L C 2.730 179.617 176.870 0.028 0.000 1.085 318 L CA 1.141 56.031 54.840 0.084 0.000 0.755 318 L CB -0.552 41.556 42.059 0.081 0.000 0.904 318 L HN 0.293 nan 8.230 nan 0.000 0.435 319 K N 0.056 120.467 120.400 0.018 0.000 2.044 319 K HA -0.242 4.078 4.320 -0.001 0.000 0.210 319 K C 1.995 178.445 176.600 -0.249 0.000 1.049 319 K CA 2.067 58.265 56.287 -0.149 0.000 0.927 319 K CB -0.141 32.223 32.500 -0.226 0.000 0.713 319 K HN 0.250 nan 8.250 nan 0.000 0.443 320 Y N -1.090 119.206 120.300 -0.006 0.000 2.503 320 Y HA 0.172 4.721 4.550 -0.001 0.000 0.277 320 Y C 2.350 178.249 175.900 -0.002 0.000 1.102 320 Y CA 0.549 58.640 58.100 -0.015 0.000 1.261 320 Y CB -0.249 38.198 38.460 -0.022 0.000 1.096 320 Y HN 0.158 nan 8.280 nan 0.000 0.546 321 G N -0.120 108.762 108.800 0.137 0.000 2.422 321 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 321 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 321 G C 1.749 176.639 174.900 -0.015 0.000 1.140 321 G CA 1.187 46.316 45.100 0.050 0.000 0.775 321 G HN 0.226 nan 8.290 nan 0.000 0.545 322 V N 0.951 120.838 119.914 -0.045 0.000 2.231 322 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 322 V C 2.563 178.474 176.094 -0.306 0.000 1.054 322 V CA 2.562 64.754 62.300 -0.179 0.000 1.015 322 V CB -0.786 30.878 31.823 -0.265 0.000 0.638 322 V HN 0.495 nan 8.190 nan 0.000 0.444 323 H N 0.010 118.906 119.070 -0.290 0.000 2.270 323 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 323 H C 2.320 177.417 175.328 -0.385 0.000 1.077 323 H CA 1.876 57.665 56.048 -0.430 0.000 1.294 323 H CB -0.375 29.249 29.762 -0.230 0.000 1.371 323 H HN 0.482 nan 8.280 nan 0.000 0.491 324 E N 0.156 120.352 120.200 -0.006 0.000 2.114 324 E HA -0.184 4.166 4.350 -0.001 0.000 0.199 324 E C 2.046 178.597 176.600 -0.082 0.000 1.008 324 E CA 1.408 57.803 56.400 -0.008 0.000 0.810 324 E CB -0.130 29.564 29.700 -0.009 0.000 0.739 324 E HN 0.453 nan 8.360 nan 0.000 0.456 325 I N 0.398 120.888 120.570 -0.133 0.000 2.439 325 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 325 I C 2.271 178.265 176.117 -0.205 0.000 1.139 325 I CA 0.714 61.931 61.300 -0.139 0.000 1.438 325 I CB -0.119 37.810 38.000 -0.118 0.000 1.085 325 I HN 0.151 nan 8.210 nan 0.000 0.427 326 I N -0.033 120.328 120.570 -0.349 0.000 2.315 326 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 326 I C 2.164 178.062 176.117 -0.365 0.000 1.117 326 I CA 1.741 62.776 61.300 -0.442 0.000 1.404 326 I CB -0.206 37.392 38.000 -0.669 0.000 1.071 326 I HN 0.206 nan 8.210 nan 0.000 0.419 327 Y N -0.074 120.164 120.300 -0.103 0.000 2.457 327 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 327 Y C 2.663 178.560 175.900 -0.005 0.000 1.125 327 Y CA 0.565 58.630 58.100 -0.059 0.000 1.254 327 Y CB -0.286 38.129 38.460 -0.076 0.000 1.012 327 Y HN 0.093 nan 8.280 nan 0.000 0.555 328 T N 0.210 114.801 114.554 0.063 0.000 2.770 328 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 328 T C 1.906 176.611 174.700 0.008 0.000 1.039 328 T CA 1.227 63.321 62.100 -0.010 0.000 1.142 328 T CB -0.166 68.749 68.868 0.078 0.000 0.868 328 T HN 0.258 nan 8.240 nan 0.000 0.435 329 M N 0.586 120.159 119.600 -0.045 0.000 2.229 329 M HA 0.062 4.542 4.480 -0.001 0.000 0.264 329 M C 2.280 178.553 176.300 -0.046 0.000 1.063 329 M CA 1.017 56.264 55.300 -0.088 0.000 1.114 329 M CB -0.858 31.596 32.600 -0.243 0.000 1.387 329 M HN 0.179 nan 8.290 nan 0.000 0.420 330 L N 1.137 122.342 121.223 -0.029 0.000 2.265 330 L HA -0.018 4.322 4.340 -0.001 0.000 0.215 330 L C 2.514 179.393 176.870 0.016 0.000 1.117 330 L CA 1.455 56.291 54.840 -0.006 0.000 0.782 330 L CB -0.796 41.283 42.059 0.033 0.000 0.914 330 L HN 0.195 nan 8.230 nan 0.000 0.441 331 A N -1.589 121.256 122.820 0.041 0.000 1.898 331 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 331 A C 2.370 180.001 177.584 0.078 0.000 1.181 331 A CA 1.743 53.810 52.037 0.051 0.000 0.620 331 A CB -0.812 18.223 19.000 0.058 0.000 0.819 331 A HN 0.489 nan 8.150 nan 0.000 0.442 332 S N 0.186 115.934 115.700 0.081 0.000 2.387 332 S HA -0.123 4.347 4.470 -0.001 0.000 0.230 332 S C 1.411 176.059 174.600 0.080 0.000 1.035 332 S CA 1.533 59.781 58.200 0.080 0.000 1.014 332 S CB -0.450 62.790 63.200 0.066 0.000 0.836 332 S HN 0.547 nan 8.310 nan 0.000 0.466 333 L N 0.154 121.419 121.223 0.070 0.000 2.627 333 L HA 0.272 4.612 4.340 -0.001 0.000 0.232 333 L C 0.407 177.368 176.870 0.151 0.000 1.150 333 L CA 0.046 54.944 54.840 0.098 0.000 0.917 333 L CB -0.613 41.484 42.059 0.064 0.000 1.104 333 L HN 0.256 nan 8.230 nan 0.000 0.445 334 M N 0.227 119.916 119.600 0.148 0.000 2.796 334 M HA 0.447 4.926 4.480 -0.001 0.000 0.303 334 M C -0.947 175.499 176.300 0.243 0.000 1.240 334 M CA -0.695 54.739 55.300 0.224 0.000 0.831 334 M CB 2.269 34.966 32.600 0.162 0.000 1.750 334 M HN 0.048 nan 8.290 nan 0.000 0.484 335 N N -1.076 117.814 118.700 0.316 0.000 2.710 335 N HA 0.230 4.970 4.740 -0.001 0.000 0.257 335 N C -0.457 175.202 175.510 0.248 0.000 1.327 335 N CA -1.059 52.132 53.050 0.235 0.000 0.861 335 N CB 0.753 39.361 38.487 0.202 0.000 1.532 335 N HN 0.671 nan 8.380 nan 0.000 0.499 336 K N -0.691 119.801 120.400 0.153 0.000 2.242 336 K HA -0.254 4.066 4.320 -0.001 0.000 0.206 336 K C -0.214 176.387 176.600 0.003 0.000 1.045 336 K CA 1.937 58.278 56.287 0.090 0.000 0.930 336 K CB -0.274 32.255 32.500 0.048 0.000 0.726 336 K HN 0.536 nan 8.250 nan 0.000 0.462 337 D N 0.395 120.841 120.400 0.077 0.000 2.367 337 D HA 0.145 4.784 4.640 -0.001 0.000 0.207 337 D C 0.801 177.144 176.300 0.072 0.000 1.034 337 D CA 0.982 55.015 54.000 0.056 0.000 0.861 337 D CB 1.062 41.945 40.800 0.139 0.000 0.943 337 D HN 0.504 nan 8.370 nan 0.000 0.515 338 G N -0.463 108.452 108.800 0.192 0.000 2.325 338 G HA2 0.346 4.306 3.960 -0.001 0.000 0.295 338 G HA3 0.346 4.306 3.960 -0.001 0.000 0.295 338 G C -2.067 172.886 174.900 0.089 0.000 1.274 338 G CA -0.361 44.711 45.100 -0.048 0.000 0.857 338 G HN 0.023 nan 8.290 nan 0.000 0.499 339 V N -0.111 119.535 119.914 -0.446 0.000 2.971 339 V HA 0.717 4.837 4.120 -0.001 0.000 0.309 339 V C -0.552 175.426 176.094 -0.194 0.000 1.130 339 V CA -0.880 61.349 62.300 -0.117 0.000 0.964 339 V CB 1.851 33.664 31.823 -0.016 0.000 1.029 339 V HN 0.789 nan 8.190 nan 0.000 0.427 340 L N 6.089 127.402 121.223 0.150 0.000 2.395 340 L HA 0.598 4.938 4.340 -0.001 0.000 0.269 340 L C 0.060 177.002 176.870 0.120 0.000 1.133 340 L CA -0.151 54.829 54.840 0.232 0.000 0.812 340 L CB 1.254 43.456 42.059 0.238 0.000 1.125 340 L HN 0.701 nan 8.230 nan 0.000 0.452 341 I N -1.544 119.104 120.570 0.130 0.000 3.343 341 I HA 0.454 4.624 4.170 -0.001 0.000 0.315 341 I C 0.378 176.538 176.117 0.071 0.000 1.153 341 I CA -0.896 60.468 61.300 0.108 0.000 0.952 341 I CB 1.980 40.072 38.000 0.154 0.000 1.287 341 I HN 0.586 nan 8.210 nan 0.000 0.472 342 S N 2.332 118.058 115.700 0.044 0.000 3.550 342 S HA -0.194 4.275 4.470 -0.001 0.000 0.372 342 S C 0.497 175.088 174.600 -0.015 0.000 0.966 342 S CA 1.411 59.585 58.200 -0.043 0.000 1.229 342 S CB -1.462 61.603 63.200 -0.225 0.000 0.917 342 S HN 1.007 nan 8.310 nan 0.000 0.496 343 E N -1.870 118.340 120.200 0.016 0.000 2.791 343 E HA -0.270 4.080 4.350 -0.001 0.000 0.271 343 E C 1.090 177.708 176.600 0.031 0.000 1.044 343 E CA 1.411 57.822 56.400 0.018 0.000 0.814 343 E CB -2.017 27.687 29.700 0.006 0.000 1.400 343 E HN 1.893 nan 8.360 nan 0.000 0.423 344 G N -0.366 108.466 108.800 0.054 0.000 2.217 344 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.246 344 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.246 344 G C 0.924 175.871 174.900 0.078 0.000 0.990 344 G CA 0.593 45.739 45.100 0.076 0.000 0.627 344 G HN 0.375 nan 8.290 nan 0.000 0.522 345 Q N 0.136 119.966 119.800 0.050 0.000 2.170 345 Q HA 0.214 4.554 4.340 -0.001 0.000 0.203 345 Q C 1.695 177.756 176.000 0.102 0.000 0.976 345 Q CA 1.219 57.049 55.803 0.046 0.000 0.858 345 Q CB 0.027 28.755 28.738 -0.016 0.000 0.907 345 Q HN 0.683 nan 8.270 nan 0.000 0.433 346 G N -0.800 108.074 108.800 0.124 0.000 2.685 346 G HA2 0.534 4.494 3.960 -0.001 0.000 0.298 346 G HA3 0.534 4.494 3.960 -0.001 0.000 0.298 346 G C -1.811 173.260 174.900 0.287 0.000 1.277 346 G CA -0.518 44.705 45.100 0.206 0.000 0.986 346 G HN 0.104 nan 8.290 nan 0.000 0.487 347 F N 0.286 120.292 119.950 0.093 0.000 2.607 347 F HA 0.607 5.134 4.527 -0.001 0.000 0.322 347 F C -0.564 175.297 175.800 0.102 0.000 1.176 347 F CA -0.931 57.123 58.000 0.091 0.000 0.977 347 F CB 2.113 41.147 39.000 0.056 0.000 1.242 347 F HN 0.402 nan 8.300 nan 0.000 0.465 348 M N 6.208 125.639 119.600 -0.283 0.000 2.205 348 M HA 0.335 4.815 4.480 -0.001 0.000 0.344 348 M C -0.138 175.986 176.300 -0.293 0.000 1.085 348 M CA -0.546 54.683 55.300 -0.119 0.000 1.001 348 M CB 1.391 34.037 32.600 0.077 0.000 1.626 348 M HN 0.795 nan 8.290 nan 0.000 0.442 349 T N 0.965 115.489 114.554 -0.051 0.000 2.898 349 T HA 0.184 4.534 4.350 -0.001 0.000 0.301 349 T C 0.989 175.698 174.700 0.014 0.000 1.049 349 T CA -0.420 61.673 62.100 -0.011 0.000 1.095 349 T CB 1.073 70.036 68.868 0.158 0.000 0.976 349 T HN 0.910 nan 8.240 nan 0.000 0.539 350 R N 0.720 121.120 120.500 -0.167 0.000 2.091 350 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 350 R C 2.154 178.378 176.300 -0.127 0.000 1.136 350 R CA 1.560 57.409 56.100 -0.419 0.000 0.959 350 R CB -0.195 29.586 30.300 -0.866 0.000 0.856 350 R HN 0.768 nan 8.270 nan 0.000 0.437 351 E N 0.243 120.424 120.200 -0.031 0.000 2.038 351 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 351 E C 1.732 178.396 176.600 0.106 0.000 1.000 351 E CA 1.227 57.651 56.400 0.040 0.000 0.803 351 E CB -0.601 29.148 29.700 0.081 0.000 0.750 351 E HN 0.291 nan 8.360 nan 0.000 0.448 352 F N 1.851 121.827 119.950 0.044 0.000 2.027 352 F HA -0.249 4.278 4.527 -0.001 0.000 0.297 352 F C 2.369 178.208 175.800 0.065 0.000 1.129 352 F CA 1.534 59.565 58.000 0.053 0.000 1.195 352 F CB -0.785 38.250 39.000 0.057 0.000 0.960 352 F HN -0.072 nan 8.300 nan 0.000 0.485 353 L N 0.242 121.469 121.223 0.007 0.000 2.089 353 L HA -0.308 4.032 4.340 -0.001 0.000 0.213 353 L C 2.500 179.350 176.870 -0.034 0.000 1.079 353 L CA 2.106 56.930 54.840 -0.026 0.000 0.758 353 L CB -0.732 41.458 42.059 0.217 0.000 0.891 353 L HN 0.212 nan 8.230 nan 0.000 0.433 354 K N -0.304 120.092 120.400 -0.007 0.000 2.486 354 K HA -0.068 4.252 4.320 -0.001 0.000 0.194 354 K C 1.688 178.262 176.600 -0.043 0.000 1.033 354 K CA 1.052 57.337 56.287 -0.003 0.000 1.004 354 K CB 0.175 32.675 32.500 -0.000 0.000 0.798 354 K HN 0.368 nan 8.250 nan 0.000 0.495 355 S N -0.695 114.943 115.700 -0.104 0.000 2.559 355 S HA 0.124 4.594 4.470 -0.001 0.000 0.226 355 S C 1.539 176.049 174.600 -0.150 0.000 1.000 355 S CA -0.455 57.685 58.200 -0.099 0.000 0.948 355 S CB -0.096 63.062 63.200 -0.070 0.000 0.870 355 S HN 0.170 nan 8.310 nan 0.000 0.497 356 L N 0.870 121.968 121.223 -0.209 0.000 1.957 356 L HA -0.011 4.328 4.340 -0.001 0.000 0.228 356 L C 1.471 178.294 176.870 -0.078 0.000 1.086 356 L CA 1.563 56.283 54.840 -0.200 0.000 0.796 356 L CB -0.303 41.686 42.059 -0.117 0.000 0.900 356 L HN 0.466 nan 8.230 nan 0.000 0.439 357 R N -1.769 118.741 120.500 0.016 0.000 5.532 357 R HA -0.004 4.336 4.340 -0.001 0.000 0.254 357 R C -0.006 176.343 176.300 0.083 0.000 0.953 357 R CA -0.404 55.726 56.100 0.050 0.000 1.518 357 R CB 0.570 30.904 30.300 0.058 0.000 1.203 357 R HN -0.007 nan 8.270 nan 0.000 0.691 358 K N 1.431 121.833 120.400 0.003 0.000 4.168 358 K HA -0.273 4.047 4.320 -0.001 0.000 0.344 358 K C -1.404 175.114 176.600 -0.136 0.000 0.700 358 K CA 2.564 58.820 56.287 -0.051 0.000 1.228 358 K CB -2.337 30.139 32.500 -0.040 0.000 1.018 358 K HN 0.490 nan 8.250 nan 0.000 0.714 359 P HA 0.038 nan 4.420 nan 0.000 0.207 359 P C 1.635 178.582 177.300 -0.589 0.000 1.212 359 P CA 1.067 63.863 63.100 -0.508 0.000 0.914 359 P CB -0.295 30.949 31.700 -0.761 0.000 0.750 360 F N 0.381 120.141 119.950 -0.316 0.000 2.135 360 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 360 F C 2.242 177.987 175.800 -0.093 0.000 1.074 360 F CA 1.678 59.608 58.000 -0.117 0.000 1.262 360 F CB -2.166 36.883 39.000 0.081 0.000 1.013 360 F HN 0.001 nan 8.300 nan 0.000 0.489 361 G N -1.100 107.730 108.800 0.050 0.000 2.807 361 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.207 361 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.207 361 G C 0.900 175.777 174.900 -0.039 0.000 1.151 361 G CA 0.689 45.794 45.100 0.009 0.000 0.800 361 G HN 0.324 nan 8.290 nan 0.000 0.523 362 D N -1.051 119.253 120.400 -0.160 0.000 2.500 362 D HA 0.122 4.761 4.640 -0.001 0.000 0.217 362 D C 1.444 177.670 176.300 -0.123 0.000 1.159 362 D CA -0.392 53.503 54.000 -0.175 0.000 0.828 362 D CB 0.181 40.810 40.800 -0.285 0.000 1.039 362 D HN 0.358 nan 8.370 nan 0.000 0.512 363 F N 0.585 120.592 119.950 0.096 0.000 2.163 363 F HA -0.068 4.458 4.527 -0.001 0.000 0.297 363 F C 2.392 178.280 175.800 0.146 0.000 1.094 363 F CA 0.735 58.824 58.000 0.149 0.000 1.290 363 F CB 0.130 39.291 39.000 0.268 0.000 1.017 363 F HN -0.095 nan 8.300 nan 0.000 0.483 364 M N -0.738 119.066 119.600 0.340 0.000 2.394 364 M HA -0.051 4.429 4.480 -0.001 0.000 0.266 364 M C 1.979 178.429 176.300 0.251 0.000 1.098 364 M CA 0.908 56.346 55.300 0.231 0.000 1.149 364 M CB -0.875 31.888 32.600 0.272 0.000 1.369 364 M HN 0.005 nan 8.290 nan 0.000 0.450 365 E N 0.817 121.194 120.200 0.295 0.000 2.055 365 E HA -0.208 4.142 4.350 -0.001 0.000 0.209 365 E C -0.507 176.219 176.600 0.210 0.000 1.036 365 E CA 1.882 58.455 56.400 0.288 0.000 0.849 365 E CB -2.025 27.767 29.700 0.153 0.000 0.767 365 E HN 0.280 nan 8.360 nan 0.000 0.461 366 P HA -0.181 nan 4.420 nan 0.000 0.217 366 P C 1.196 178.527 177.300 0.051 0.000 1.148 366 P CA 1.792 64.930 63.100 0.063 0.000 0.834 366 P CB -0.022 31.685 31.700 0.011 0.000 0.783 367 K N -1.267 119.128 120.400 -0.008 0.000 2.002 367 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 367 K C 2.040 178.638 176.600 -0.005 0.000 1.048 367 K CA 1.444 57.680 56.287 -0.085 0.000 0.930 367 K CB -1.365 31.001 32.500 -0.223 0.000 0.714 367 K HN 0.216 nan 8.250 nan 0.000 0.438 368 F N 2.619 122.622 119.950 0.089 0.000 2.171 368 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 368 F C 2.457 178.308 175.800 0.085 0.000 1.090 368 F CA 1.130 59.178 58.000 0.081 0.000 1.293 368 F CB -0.361 38.679 39.000 0.067 0.000 1.013 368 F HN 0.081 nan 8.300 nan 0.000 0.486 369 E N -0.321 120.046 120.200 0.278 0.000 2.049 369 E HA -0.284 4.066 4.350 -0.001 0.000 0.198 369 E C 2.198 178.929 176.600 0.218 0.000 1.007 369 E CA 1.707 58.229 56.400 0.204 0.000 0.809 369 E CB -0.927 28.871 29.700 0.164 0.000 0.749 369 E HN 0.449 nan 8.360 nan 0.000 0.450 370 F N 1.269 121.256 119.950 0.062 0.000 2.259 370 F HA 0.038 4.565 4.527 -0.001 0.000 0.298 370 F C 2.218 178.087 175.800 0.114 0.000 1.088 370 F CA 0.952 58.987 58.000 0.059 0.000 1.358 370 F CB -0.315 38.677 39.000 -0.014 0.000 1.040 370 F HN -0.055 nan 8.300 nan 0.000 0.505 371 A N 0.066 122.860 122.820 -0.044 0.000 1.877 371 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 371 A C 2.345 179.906 177.584 -0.040 0.000 1.186 371 A CA 2.045 54.026 52.037 -0.093 0.000 0.620 371 A CB -1.395 17.634 19.000 0.048 0.000 0.822 371 A HN 0.248 nan 8.150 nan 0.000 0.443 372 V N -0.012 119.927 119.914 0.041 0.000 2.255 372 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 372 V C 2.524 178.614 176.094 -0.007 0.000 1.051 372 V CA 2.555 64.880 62.300 0.042 0.000 1.018 372 V CB -0.669 31.200 31.823 0.076 0.000 0.641 372 V HN 0.567 nan 8.190 nan 0.000 0.445 373 K N -1.068 119.327 120.400 -0.008 0.000 2.057 373 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 373 K C 2.060 178.613 176.600 -0.079 0.000 1.050 373 K CA 1.686 57.966 56.287 -0.012 0.000 0.935 373 K CB -0.322 32.215 32.500 0.062 0.000 0.715 373 K HN 0.392 nan 8.250 nan 0.000 0.439 374 F N 2.426 122.132 119.950 -0.407 0.000 2.146 374 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 374 F C 1.628 177.245 175.800 -0.305 0.000 1.096 374 F CA 1.308 59.006 58.000 -0.504 0.000 1.275 374 F CB -0.113 38.211 39.000 -1.127 0.000 1.008 374 F HN 0.021 nan 8.300 nan 0.000 0.480 375 N N 0.596 119.221 118.700 -0.125 0.000 2.519 375 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 375 N C 1.785 177.200 175.510 -0.158 0.000 1.062 375 N CA 0.967 53.944 53.050 -0.122 0.000 0.910 375 N CB -0.518 37.958 38.487 -0.019 0.000 0.958 375 N HN 0.408 nan 8.380 nan 0.000 0.445 376 A N 0.450 123.174 122.820 -0.159 0.000 2.014 376 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 376 A C 2.070 179.550 177.584 -0.174 0.000 1.163 376 A CA 0.512 52.472 52.037 -0.127 0.000 0.652 376 A CB -0.394 18.554 19.000 -0.088 0.000 0.808 376 A HN 0.228 nan 8.150 nan 0.000 0.449 377 L N -0.687 120.360 121.223 -0.294 0.000 2.456 377 L HA -0.070 4.270 4.340 -0.001 0.000 0.224 377 L C 0.109 176.817 176.870 -0.270 0.000 1.148 377 L CA 0.656 55.299 54.840 -0.328 0.000 0.825 377 L CB -0.755 40.990 42.059 -0.524 0.000 0.937 377 L HN 0.486 nan 8.230 nan 0.000 0.450 378 E N 0.962 121.031 120.200 -0.218 0.000 2.271 378 E HA -0.202 4.148 4.350 -0.001 0.000 0.223 378 E C -0.353 176.202 176.600 -0.076 0.000 1.223 378 E CA 0.080 56.415 56.400 -0.109 0.000 0.704 378 E CB -1.338 28.347 29.700 -0.025 0.000 1.194 378 E HN 0.428 nan 8.360 nan 0.000 0.375 379 L N 1.227 122.334 121.223 -0.193 0.000 2.399 379 L HA 0.342 4.682 4.340 -0.001 0.000 0.266 379 L C 0.820 177.656 176.870 -0.057 0.000 1.114 379 L CA -0.372 54.380 54.840 -0.148 0.000 0.804 379 L CB 0.660 42.544 42.059 -0.291 0.000 1.146 379 L HN 0.182 nan 8.230 nan 0.000 0.451 380 D N -1.222 119.159 120.400 -0.031 0.000 2.467 380 D HA 0.168 4.808 4.640 -0.001 0.000 0.245 380 D C 0.332 176.584 176.300 -0.080 0.000 1.038 380 D CA -0.670 53.307 54.000 -0.038 0.000 1.038 380 D CB 0.864 41.631 40.800 -0.054 0.000 1.278 380 D HN 0.336 nan 8.370 nan 0.000 0.564 381 D N -0.236 120.139 120.400 -0.042 0.000 2.170 381 D HA -0.245 4.395 4.640 -0.001 0.000 0.193 381 D C 1.916 177.992 176.300 -0.373 0.000 1.004 381 D CA 2.337 56.278 54.000 -0.097 0.000 0.860 381 D CB -0.328 40.636 40.800 0.274 0.000 0.931 381 D HN 0.523 nan 8.370 nan 0.000 0.448 382 S N 0.467 115.864 115.700 -0.505 0.000 2.423 382 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 382 S C 1.464 175.889 174.600 -0.290 0.000 1.014 382 S CA 0.911 58.713 58.200 -0.663 0.000 0.965 382 S CB 0.045 62.643 63.200 -1.004 0.000 0.785 382 S HN 0.094 nan 8.310 nan 0.000 0.495 383 D N 2.028 122.312 120.400 -0.194 0.000 2.120 383 D HA 0.070 4.710 4.640 -0.001 0.000 0.202 383 D C 2.063 178.351 176.300 -0.020 0.000 0.972 383 D CA 0.956 54.912 54.000 -0.074 0.000 0.837 383 D CB -0.397 40.367 40.800 -0.060 0.000 0.989 383 D HN 0.386 nan 8.370 nan 0.000 0.469 384 L N 1.114 122.294 121.223 -0.071 0.000 2.127 384 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 384 L C 2.613 179.471 176.870 -0.020 0.000 1.089 384 L CA 0.986 55.844 54.840 0.030 0.000 0.757 384 L CB -0.470 41.587 42.059 -0.003 0.000 0.899 384 L HN -0.036 nan 8.230 nan 0.000 0.434 385 A N 0.585 123.234 122.820 -0.284 0.000 1.877 385 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 385 A C 2.210 179.894 177.584 0.166 0.000 1.186 385 A CA 1.629 53.585 52.037 -0.136 0.000 0.620 385 A CB -0.600 18.308 19.000 -0.155 0.000 0.822 385 A HN 0.386 nan 8.150 nan 0.000 0.443 386 I N -2.153 118.498 120.570 0.135 0.000 2.353 386 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 386 I C 2.361 178.611 176.117 0.221 0.000 1.119 386 I CA 1.206 62.612 61.300 0.177 0.000 1.417 386 I CB -0.440 37.647 38.000 0.145 0.000 1.078 386 I HN 0.379 nan 8.210 nan 0.000 0.421 387 F N 2.095 122.101 119.950 0.093 0.000 2.102 387 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 387 F C 2.217 178.089 175.800 0.121 0.000 1.105 387 F CA 1.577 59.645 58.000 0.114 0.000 1.239 387 F CB -0.310 38.765 39.000 0.125 0.000 0.991 387 F HN -0.124 nan 8.300 nan 0.000 0.474 388 I N 0.671 121.292 120.570 0.085 0.000 2.335 388 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 388 I C 2.560 178.717 176.117 0.066 0.000 1.129 388 I CA 1.460 62.759 61.300 -0.000 0.000 1.402 388 I CB -1.179 36.857 38.000 0.059 0.000 1.069 388 I HN 0.237 nan 8.210 nan 0.000 0.424 389 A N -0.599 122.325 122.820 0.172 0.000 1.929 389 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 389 A C 2.451 180.056 177.584 0.035 0.000 1.176 389 A CA 1.476 53.599 52.037 0.142 0.000 0.628 389 A CB -0.894 18.199 19.000 0.155 0.000 0.816 389 A HN 0.214 nan 8.150 nan 0.000 0.444 390 V N 0.475 120.385 119.914 -0.007 0.000 2.295 390 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 390 V C 2.426 178.464 176.094 -0.093 0.000 1.049 390 V CA 2.073 64.356 62.300 -0.029 0.000 1.024 390 V CB -0.706 31.107 31.823 -0.018 0.000 0.648 390 V HN 0.587 nan 8.190 nan 0.000 0.447 391 I N -0.307 120.126 120.570 -0.227 0.000 2.194 391 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 391 I C 2.281 178.351 176.117 -0.079 0.000 1.093 391 I CA 1.964 63.137 61.300 -0.211 0.000 1.355 391 I CB -0.391 37.420 38.000 -0.314 0.000 1.046 391 I HN 0.265 nan 8.210 nan 0.000 0.413 392 I N 0.116 120.662 120.570 -0.040 0.000 2.252 392 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 392 I C 1.209 177.364 176.117 0.062 0.000 1.102 392 I CA 0.834 62.141 61.300 0.013 0.000 1.385 392 I CB -0.099 37.889 38.000 -0.019 0.000 1.064 392 I HN 0.142 nan 8.210 nan 0.000 0.414 393 L N 1.542 122.799 121.223 0.056 0.000 2.672 393 L HA 0.114 4.454 4.340 -0.001 0.000 0.238 393 L C 1.354 178.248 176.870 0.040 0.000 1.392 393 L CA 0.394 55.282 54.840 0.079 0.000 1.238 393 L CB -0.776 41.334 42.059 0.085 0.000 1.548 393 L HN 0.187 nan 8.230 nan 0.000 0.423 394 S N 0.888 116.603 115.700 0.025 0.000 2.396 394 S HA 0.174 4.643 4.470 -0.001 0.000 0.204 394 S C 1.590 176.188 174.600 -0.002 0.000 1.060 394 S CA 1.229 59.428 58.200 -0.002 0.000 1.098 394 S CB 0.151 63.337 63.200 -0.023 0.000 1.022 394 S HN 0.732 nan 8.310 nan 0.000 0.413 395 G N 1.067 109.858 108.800 -0.014 0.000 2.421 395 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.188 395 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.188 395 G C 0.027 174.904 174.900 -0.039 0.000 1.001 395 G CA 0.402 45.492 45.100 -0.017 0.000 0.693 395 G HN 0.597 nan 8.290 nan 0.000 0.479 396 D N 0.346 120.709 120.400 -0.062 0.000 2.670 396 D HA 0.235 4.875 4.640 -0.001 0.000 0.255 396 D C 0.145 176.349 176.300 -0.159 0.000 1.286 396 D CA -0.524 53.423 54.000 -0.087 0.000 0.830 396 D CB 0.407 41.163 40.800 -0.073 0.000 1.065 396 D HN 0.120 nan 8.370 nan 0.000 0.486 397 R N 1.567 121.957 120.500 -0.183 0.000 2.308 397 R HA 0.320 4.659 4.340 -0.001 0.000 0.305 397 R C -2.503 173.592 176.300 -0.342 0.000 1.053 397 R CA -2.299 53.576 56.100 -0.375 0.000 0.957 397 R CB -0.107 30.044 30.300 -0.250 0.000 1.022 397 R HN 0.021 nan 8.270 nan 0.000 0.461 398 P HA -0.068 nan 4.420 nan 0.000 0.253 398 P C 0.747 178.028 177.300 -0.032 0.000 1.159 398 P CA 1.353 64.329 63.100 -0.208 0.000 0.779 398 P CB 0.176 31.785 31.700 -0.152 0.000 0.745 399 G N 2.799 111.589 108.800 -0.016 0.000 2.232 399 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 399 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 399 G C 0.172 175.078 174.900 0.010 0.000 0.996 399 G CA -0.519 44.593 45.100 0.020 0.000 0.626 399 G HN 0.489 nan 8.290 nan 0.000 0.509 400 L N 2.215 123.435 121.223 -0.006 0.000 2.810 400 L HA -0.004 4.336 4.340 -0.001 0.000 0.279 400 L C 2.274 179.139 176.870 -0.009 0.000 1.144 400 L CA -0.032 54.805 54.840 -0.006 0.000 0.998 400 L CB 0.036 42.084 42.059 -0.020 0.000 1.342 400 L HN 0.300 nan 8.230 nan 0.000 0.473 401 L N 2.426 123.645 121.223 -0.006 0.000 1.955 401 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 401 L C 1.300 178.162 176.870 -0.013 0.000 1.072 401 L CA 1.320 56.155 54.840 -0.009 0.000 0.755 401 L CB -0.324 41.729 42.059 -0.010 0.000 0.888 401 L HN 0.665 nan 8.230 nan 0.000 0.432 402 N N -0.098 118.592 118.700 -0.018 0.000 2.485 402 N HA 0.163 4.903 4.740 -0.001 0.000 0.243 402 N C 0.485 175.985 175.510 -0.018 0.000 0.987 402 N CA -0.032 53.007 53.050 -0.019 0.000 0.940 402 N CB 2.005 40.477 38.487 -0.024 0.000 1.122 402 N HN -0.122 nan 8.380 nan 0.000 0.509 403 V N 3.845 123.751 119.914 -0.014 0.000 2.273 403 V HA -0.114 4.005 4.120 -0.001 0.000 0.242 403 V C 2.513 178.603 176.094 -0.007 0.000 1.035 403 V CA 1.010 63.303 62.300 -0.012 0.000 1.013 403 V CB -0.364 31.452 31.823 -0.013 0.000 0.652 403 V HN 0.626 nan 8.190 nan 0.000 0.452 404 K N 0.743 121.140 120.400 -0.006 0.000 2.030 404 K HA -0.234 4.085 4.320 -0.001 0.000 0.222 404 K C 0.139 176.740 176.600 0.000 0.000 1.056 404 K CA 2.903 59.189 56.287 -0.002 0.000 0.957 404 K CB -1.776 30.723 32.500 -0.002 0.000 0.727 404 K HN 0.399 nan 8.250 nan 0.000 0.452 405 P HA -0.158 nan 4.420 nan 0.000 0.216 405 P C 1.827 179.129 177.300 0.003 0.000 1.150 405 P CA 1.475 64.573 63.100 -0.004 0.000 0.837 405 P CB -0.213 31.478 31.700 -0.016 0.000 0.786 406 I N -0.182 120.389 120.570 0.001 0.000 2.361 406 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 406 I C 2.581 178.713 176.117 0.025 0.000 1.133 406 I CA 1.466 62.775 61.300 0.015 0.000 1.413 406 I CB -0.542 37.464 38.000 0.011 0.000 1.073 406 I HN -0.014 nan 8.210 nan 0.000 0.424 407 E N 0.570 120.781 120.200 0.018 0.000 2.158 407 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 407 E C 1.512 178.129 176.600 0.028 0.000 0.982 407 E CA 0.771 57.184 56.400 0.022 0.000 0.823 407 E CB 0.201 29.910 29.700 0.015 0.000 0.766 407 E HN 0.374 nan 8.360 nan 0.000 0.468 408 D N 0.227 120.642 120.400 0.025 0.000 2.178 408 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 408 D C 1.710 178.032 176.300 0.036 0.000 0.974 408 D CA 0.608 54.624 54.000 0.027 0.000 0.841 408 D CB 0.099 40.911 40.800 0.020 0.000 0.953 408 D HN 0.190 nan 8.370 nan 0.000 0.478 409 I N 0.710 121.304 120.570 0.041 0.000 2.162 409 I HA -0.182 3.988 4.170 -0.001 0.000 0.238 409 I C 2.460 178.613 176.117 0.060 0.000 1.076 409 I CA 0.982 62.314 61.300 0.053 0.000 1.353 409 I CB -1.147 36.892 38.000 0.065 0.000 1.063 409 I HN 0.075 nan 8.210 nan 0.000 0.408 410 Q N 0.749 120.584 119.800 0.058 0.000 2.096 410 Q HA -0.302 4.038 4.340 -0.001 0.000 0.204 410 Q C 1.872 177.914 176.000 0.070 0.000 0.982 410 Q CA 2.461 58.301 55.803 0.062 0.000 0.850 410 Q CB -0.118 28.650 28.738 0.050 0.000 0.901 410 Q HN 0.507 nan 8.270 nan 0.000 0.422 411 D N -0.215 120.221 120.400 0.060 0.000 2.149 411 D HA -0.235 4.405 4.640 -0.001 0.000 0.194 411 D C 1.626 177.967 176.300 0.069 0.000 1.001 411 D CA 1.794 55.832 54.000 0.064 0.000 0.849 411 D CB -0.234 40.596 40.800 0.048 0.000 0.939 411 D HN 0.243 nan 8.370 nan 0.000 0.449 412 N N -0.932 117.805 118.700 0.062 0.000 2.207 412 N HA 0.001 4.740 4.740 -0.001 0.000 0.182 412 N C 1.827 177.380 175.510 0.072 0.000 1.020 412 N CA 0.716 53.802 53.050 0.059 0.000 0.858 412 N CB -0.132 38.387 38.487 0.053 0.000 0.991 412 N HN 0.242 nan 8.380 nan 0.000 0.427 413 L N 0.118 121.391 121.223 0.084 0.000 2.079 413 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 413 L C 2.061 179.008 176.870 0.128 0.000 1.081 413 L CA 0.819 55.719 54.840 0.099 0.000 0.752 413 L CB -0.462 41.655 42.059 0.097 0.000 0.896 413 L HN 0.235 nan 8.230 nan 0.000 0.433 414 L N -0.878 120.434 121.223 0.149 0.000 2.083 414 L HA -0.243 4.097 4.340 -0.001 0.000 0.209 414 L C 2.725 179.682 176.870 0.146 0.000 1.083 414 L CA 1.287 56.270 54.840 0.239 0.000 0.752 414 L CB -0.511 41.705 42.059 0.262 0.000 0.899 414 L HN 0.321 nan 8.230 nan 0.000 0.433 415 Q N -0.357 119.486 119.800 0.073 0.000 2.050 415 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 415 Q C 2.485 178.467 176.000 -0.030 0.000 0.980 415 Q CA 1.651 57.452 55.803 -0.004 0.000 0.840 415 Q CB -0.310 28.436 28.738 0.013 0.000 0.898 415 Q HN 0.585 nan 8.270 nan 0.000 0.424 416 A N 0.939 123.773 122.820 0.022 0.000 1.877 416 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 416 A C 2.063 179.653 177.584 0.011 0.000 1.186 416 A CA 1.313 53.364 52.037 0.024 0.000 0.620 416 A CB -0.728 18.308 19.000 0.061 0.000 0.822 416 A HN 0.347 nan 8.150 nan 0.000 0.443 417 L N 0.089 121.349 121.223 0.063 0.000 2.079 417 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 417 L C 2.281 179.104 176.870 -0.078 0.000 1.081 417 L CA 2.695 57.597 54.840 0.103 0.000 0.752 417 L CB -0.626 41.621 42.059 0.312 0.000 0.896 417 L HN 0.629 nan 8.230 nan 0.000 0.433 418 E N -1.017 118.954 120.200 -0.382 0.000 2.051 418 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 418 E C 2.148 178.519 176.600 -0.381 0.000 0.991 418 E CA 1.472 57.360 56.400 -0.853 0.000 0.799 418 E CB -0.231 28.865 29.700 -1.008 0.000 0.748 418 E HN 0.414 nan 8.360 nan 0.000 0.449 419 L N 1.158 122.253 121.223 -0.214 0.000 2.027 419 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 419 L C 2.409 179.234 176.870 -0.075 0.000 1.074 419 L CA 1.960 56.729 54.840 -0.119 0.000 0.745 419 L CB -0.948 41.067 42.059 -0.074 0.000 0.898 419 L HN 0.169 nan 8.230 nan 0.000 0.433 420 Q N -0.113 119.655 119.800 -0.053 0.000 2.045 420 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 420 Q C 2.142 178.142 176.000 0.001 0.000 0.991 420 Q CA 2.486 58.276 55.803 -0.022 0.000 0.851 420 Q CB -0.712 28.023 28.738 -0.005 0.000 0.911 420 Q HN 0.605 nan 8.270 nan 0.000 0.418 421 L N -0.241 120.979 121.223 -0.005 0.000 2.046 421 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 421 L C 2.456 179.358 176.870 0.055 0.000 1.077 421 L CA 1.597 56.455 54.840 0.031 0.000 0.747 421 L CB -0.443 41.616 42.059 -0.001 0.000 0.896 421 L HN 0.188 nan 8.230 nan 0.000 0.432 422 K N 0.341 120.731 120.400 -0.015 0.000 2.025 422 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 422 K C 2.033 178.638 176.600 0.007 0.000 1.049 422 K CA 1.149 57.431 56.287 -0.007 0.000 0.933 422 K CB -0.293 32.179 32.500 -0.048 0.000 0.714 422 K HN 0.112 nan 8.250 nan 0.000 0.438 423 L N 0.454 121.671 121.223 -0.010 0.000 2.079 423 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 423 L C 1.781 178.635 176.870 -0.028 0.000 1.081 423 L CA 1.226 56.054 54.840 -0.020 0.000 0.752 423 L CB -0.307 41.736 42.059 -0.026 0.000 0.896 423 L HN 0.263 nan 8.230 nan 0.000 0.433 424 N N -1.401 117.297 118.700 -0.002 0.000 2.353 424 N HA -0.048 4.692 4.740 -0.001 0.000 0.185 424 N C -0.270 175.076 175.510 -0.274 0.000 1.098 424 N CA 0.388 53.387 53.050 -0.086 0.000 0.872 424 N CB 0.252 38.724 38.487 -0.025 0.000 0.970 424 N HN 0.303 nan 8.380 nan 0.000 0.467 425 H N -1.970 117.067 119.070 -0.055 0.000 2.695 425 H HA 0.282 4.837 4.556 -0.001 0.000 0.222 425 H C -2.016 173.289 175.328 -0.039 0.000 1.412 425 H CA -1.138 54.880 56.048 -0.050 0.000 1.347 425 H CB 1.268 30.998 29.762 -0.054 0.000 1.858 425 H HN 0.099 nan 8.280 nan 0.000 0.519 426 P HA -0.178 nan 4.420 nan 0.000 0.216 426 P C 0.668 177.979 177.300 0.018 0.000 1.150 426 P CA 1.289 64.397 63.100 0.012 0.000 0.843 426 P CB 0.442 32.135 31.700 -0.012 0.000 0.787 427 E N -1.108 119.104 120.200 0.020 0.000 2.370 427 E HA 0.167 4.516 4.350 -0.001 0.000 0.194 427 E C -0.048 176.570 176.600 0.029 0.000 1.057 427 E CA 0.106 56.515 56.400 0.016 0.000 1.011 427 E CB -0.031 29.671 29.700 0.003 0.000 1.132 427 E HN -0.006 nan 8.360 nan 0.000 0.450 428 S N 1.276 117.005 115.700 0.048 0.000 2.516 428 S HA 0.197 4.667 4.470 -0.001 0.000 0.268 428 S C -0.321 174.289 174.600 0.016 0.000 1.251 428 S CA -0.443 57.779 58.200 0.037 0.000 1.153 428 S CB 0.200 63.440 63.200 0.066 0.000 1.009 428 S HN 0.030 nan 8.310 nan 0.000 0.479 429 S N 4.525 120.230 115.700 0.009 0.000 2.546 429 S HA 0.057 4.527 4.470 -0.001 0.000 0.290 429 S C 0.530 175.137 174.600 0.012 0.000 1.262 429 S CA -0.147 58.060 58.200 0.012 0.000 1.083 429 S CB 0.246 63.451 63.200 0.008 0.000 0.859 429 S HN 0.765 nan 8.310 nan 0.000 0.495 430 Q N -0.093 119.727 119.800 0.033 0.000 2.481 430 Q HA -0.209 4.130 4.340 -0.001 0.000 0.272 430 Q C 0.699 176.720 176.000 0.035 0.000 1.157 430 Q CA 0.315 56.151 55.803 0.053 0.000 0.935 430 Q CB -1.913 26.845 28.738 0.035 0.000 1.338 430 Q HN 0.758 nan 8.270 nan 0.000 0.494 431 L N -0.779 120.451 121.223 0.012 0.000 2.131 431 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 431 L C 1.789 178.664 176.870 0.008 0.000 1.092 431 L CA 1.984 56.789 54.840 -0.058 0.000 0.759 431 L CB -0.485 41.480 42.059 -0.157 0.000 0.903 431 L HN 0.335 nan 8.230 nan 0.000 0.435 432 F N 0.650 120.551 119.950 -0.082 0.000 2.046 432 F HA -0.239 4.287 4.527 -0.001 0.000 0.297 432 F C 2.349 178.138 175.800 -0.017 0.000 1.123 432 F CA 1.815 59.789 58.000 -0.044 0.000 1.199 432 F CB -1.050 37.942 39.000 -0.014 0.000 0.972 432 F HN 0.158 nan 8.300 nan 0.000 0.474 433 A N 0.126 122.892 122.820 -0.091 0.000 1.898 433 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 433 A C 2.269 179.784 177.584 -0.115 0.000 1.181 433 A CA 1.678 53.605 52.037 -0.183 0.000 0.620 433 A CB -0.707 18.259 19.000 -0.057 0.000 0.819 433 A HN 0.465 nan 8.150 nan 0.000 0.442 434 K N -0.861 119.499 120.400 -0.067 0.000 2.103 434 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 434 K C 1.873 178.433 176.600 -0.066 0.000 1.048 434 K CA 1.383 57.636 56.287 -0.056 0.000 0.930 434 K CB -0.359 32.105 32.500 -0.060 0.000 0.716 434 K HN 0.408 nan 8.250 nan 0.000 0.444 435 L N 1.379 122.533 121.223 -0.115 0.000 2.056 435 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 435 L C 1.874 178.726 176.870 -0.030 0.000 1.078 435 L CA 1.444 56.198 54.840 -0.145 0.000 0.749 435 L CB -0.334 41.592 42.059 -0.222 0.000 0.901 435 L HN 0.101 nan 8.230 nan 0.000 0.433 436 L N -0.812 120.366 121.223 -0.076 0.000 2.083 436 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 436 L C 2.605 179.505 176.870 0.051 0.000 1.083 436 L CA 1.293 56.128 54.840 -0.009 0.000 0.752 436 L CB -0.700 41.237 42.059 -0.203 0.000 0.899 436 L HN 0.426 nan 8.230 nan 0.000 0.433 437 Q N -0.179 119.634 119.800 0.022 0.000 2.226 437 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 437 Q C 1.893 177.958 176.000 0.108 0.000 0.975 437 Q CA 0.777 56.608 55.803 0.047 0.000 0.866 437 Q CB -0.140 28.615 28.738 0.029 0.000 0.915 437 Q HN 0.352 nan 8.270 nan 0.000 0.440 438 K N 0.624 121.131 120.400 0.180 0.000 2.442 438 K HA -0.028 4.292 4.320 -0.001 0.000 0.198 438 K C 1.761 178.503 176.600 0.237 0.000 1.044 438 K CA 0.780 57.255 56.287 0.313 0.000 0.948 438 K CB -0.084 32.738 32.500 0.536 0.000 0.762 438 K HN 0.372 nan 8.250 nan 0.000 0.472 439 M N 0.219 119.944 119.600 0.209 0.000 2.229 439 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 439 M C 2.247 178.561 176.300 0.024 0.000 1.063 439 M CA 1.918 57.300 55.300 0.136 0.000 1.114 439 M CB -0.649 32.028 32.600 0.128 0.000 1.387 439 M HN 0.183 nan 8.290 nan 0.000 0.420 440 T N -2.422 112.149 114.554 0.028 0.000 2.915 440 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 440 T C 1.127 175.804 174.700 -0.038 0.000 1.071 440 T CA 1.825 63.923 62.100 -0.002 0.000 1.132 440 T CB -0.372 68.504 68.868 0.013 0.000 0.878 440 T HN 0.280 nan 8.240 nan 0.000 0.479 441 D N 0.789 121.156 120.400 -0.056 0.000 2.144 441 D HA 0.094 4.734 4.640 -0.001 0.000 0.200 441 D C 2.061 178.156 176.300 -0.342 0.000 0.978 441 D CA 0.773 54.684 54.000 -0.148 0.000 0.833 441 D CB -0.219 40.528 40.800 -0.088 0.000 0.961 441 D HN 0.348 nan 8.370 nan 0.000 0.470 442 L N 0.315 121.299 121.223 -0.398 0.000 2.017 442 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 442 L C 2.503 179.283 176.870 -0.149 0.000 1.073 442 L CA 0.897 55.516 54.840 -0.368 0.000 0.745 442 L CB -0.360 41.553 42.059 -0.243 0.000 0.894 442 L HN 0.032 nan 8.230 nan 0.000 0.432 443 R N 0.009 120.459 120.500 -0.083 0.000 2.103 443 R HA -0.236 4.104 4.340 -0.001 0.000 0.242 443 R C 2.131 178.416 176.300 -0.025 0.000 1.142 443 R CA 1.590 57.674 56.100 -0.027 0.000 0.960 443 R CB -0.692 29.597 30.300 -0.017 0.000 0.858 443 R HN 0.527 nan 8.270 nan 0.000 0.439 444 Q N 0.248 120.016 119.800 -0.053 0.000 2.084 444 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 444 Q C 2.030 178.001 176.000 -0.048 0.000 0.978 444 Q CA 1.106 56.885 55.803 -0.039 0.000 0.844 444 Q CB 0.088 28.800 28.738 -0.043 0.000 0.898 444 Q HN 0.146 nan 8.270 nan 0.000 0.426 445 I N 0.350 120.849 120.570 -0.118 0.000 2.091 445 I HA -0.283 3.887 4.170 -0.001 0.000 0.239 445 I C 2.465 178.547 176.117 -0.059 0.000 1.061 445 I CA 1.020 62.213 61.300 -0.178 0.000 1.317 445 I CB -1.554 36.205 38.000 -0.402 0.000 1.031 445 I HN 0.141 nan 8.210 nan 0.000 0.401 446 V N 0.898 120.833 119.914 0.036 0.000 2.218 446 V HA -0.383 3.736 4.120 -0.001 0.000 0.251 446 V C 2.599 178.795 176.094 0.171 0.000 1.057 446 V CA 2.848 65.258 62.300 0.183 0.000 1.022 446 V CB -1.325 30.573 31.823 0.125 0.000 0.645 446 V HN 0.455 nan 8.190 nan 0.000 0.451 447 T N -0.616 113.994 114.554 0.094 0.000 2.665 447 T HA -0.299 4.050 4.350 -0.001 0.000 0.268 447 T C 1.879 176.635 174.700 0.093 0.000 1.035 447 T CA 2.029 64.181 62.100 0.087 0.000 1.151 447 T CB -0.373 68.524 68.868 0.049 0.000 0.862 447 T HN 0.741 nan 8.240 nan 0.000 0.438 448 E N -0.224 120.019 120.200 0.073 0.000 2.209 448 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 448 E C 1.931 178.599 176.600 0.113 0.000 0.993 448 E CA 1.415 57.852 56.400 0.060 0.000 0.819 448 E CB -0.128 29.591 29.700 0.031 0.000 0.745 448 E HN 0.698 nan 8.360 nan 0.000 0.477 449 H N -0.538 118.588 119.070 0.094 0.000 2.307 449 H HA -0.032 4.523 4.556 -0.001 0.000 0.303 449 H C 1.946 177.359 175.328 0.143 0.000 1.073 449 H CA 1.952 58.108 56.048 0.179 0.000 1.338 449 H CB -0.185 29.731 29.762 0.256 0.000 1.389 449 H HN 0.056 nan 8.280 nan 0.000 0.503 450 V N 1.076 121.110 119.914 0.199 0.000 2.252 450 V HA -0.359 3.761 4.120 -0.001 0.000 0.249 450 V C 2.361 178.439 176.094 -0.028 0.000 1.056 450 V CA 2.342 64.684 62.300 0.071 0.000 1.022 450 V CB -0.751 31.170 31.823 0.164 0.000 0.641 450 V HN 0.550 nan 8.190 nan 0.000 0.445 451 Q N -0.616 119.188 119.800 0.006 0.000 2.062 451 Q HA -0.275 4.065 4.340 -0.001 0.000 0.209 451 Q C 2.359 178.322 176.000 -0.062 0.000 0.996 451 Q CA 2.152 57.940 55.803 -0.025 0.000 0.859 451 Q CB -0.418 28.309 28.738 -0.017 0.000 0.920 451 Q HN 0.549 nan 8.270 nan 0.000 0.415 452 L N -0.026 121.163 121.223 -0.057 0.000 1.990 452 L HA -0.276 4.064 4.340 -0.001 0.000 0.213 452 L C 2.311 179.162 176.870 -0.031 0.000 1.072 452 L CA 0.915 55.723 54.840 -0.054 0.000 0.755 452 L CB -0.378 41.739 42.059 0.097 0.000 0.889 452 L HN 0.251 nan 8.230 nan 0.000 0.432 453 L N -0.919 120.229 121.223 -0.126 0.000 1.956 453 L HA -0.287 4.053 4.340 -0.001 0.000 0.216 453 L C 2.641 179.432 176.870 -0.132 0.000 1.073 453 L CA 1.676 56.413 54.840 -0.172 0.000 0.762 453 L CB -1.045 40.792 42.059 -0.370 0.000 0.889 453 L HN 0.270 nan 8.230 nan 0.000 0.433 454 Q N -0.408 119.318 119.800 -0.124 0.000 2.124 454 Q HA -0.267 4.073 4.340 -0.001 0.000 0.215 454 Q C 2.334 178.279 176.000 -0.092 0.000 1.015 454 Q CA 2.247 57.997 55.803 -0.088 0.000 0.890 454 Q CB -1.109 27.591 28.738 -0.064 0.000 0.966 454 Q HN 0.405 nan 8.270 nan 0.000 0.412 455 V N 1.253 121.101 119.914 -0.110 0.000 2.255 455 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 455 V C 2.391 178.395 176.094 -0.150 0.000 1.051 455 V CA 1.695 63.918 62.300 -0.129 0.000 1.018 455 V CB -0.654 31.071 31.823 -0.164 0.000 0.641 455 V HN 0.299 nan 8.190 nan 0.000 0.445 456 I N -0.031 120.424 120.570 -0.193 0.000 2.185 456 I HA -0.237 3.932 4.170 -0.001 0.000 0.246 456 I C 2.258 178.295 176.117 -0.133 0.000 1.088 456 I CA 1.630 62.789 61.300 -0.235 0.000 1.347 456 I CB -1.324 36.494 38.000 -0.302 0.000 1.041 456 I HN 0.361 nan 8.210 nan 0.000 0.415 457 K N 1.025 121.367 120.400 -0.097 0.000 2.585 457 K HA -0.116 4.204 4.320 -0.001 0.000 0.194 457 K C 1.630 178.204 176.600 -0.043 0.000 1.037 457 K CA 0.751 57.005 56.287 -0.054 0.000 0.964 457 K CB -0.010 32.462 32.500 -0.045 0.000 0.787 457 K HN 0.525 nan 8.250 nan 0.000 0.488 458 K N -1.211 119.155 120.400 -0.057 0.000 2.424 458 K HA -0.004 4.316 4.320 -0.001 0.000 0.200 458 K C 2.035 178.609 176.600 -0.043 0.000 1.279 458 K CA 0.577 56.838 56.287 -0.044 0.000 0.918 458 K CB 0.091 32.562 32.500 -0.048 0.000 1.287 458 K HN 0.017 nan 8.250 nan 0.000 0.502 459 T N 1.313 115.829 114.554 -0.064 0.000 2.788 459 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 459 T C 0.366 175.054 174.700 -0.020 0.000 1.044 459 T CA 1.061 63.129 62.100 -0.053 0.000 1.139 459 T CB 0.027 68.841 68.868 -0.090 0.000 0.867 459 T HN 0.024 nan 8.240 nan 0.000 0.454 460 E N 2.104 122.293 120.200 -0.017 0.000 2.795 460 E HA 0.204 4.554 4.350 -0.001 0.000 0.226 460 E C 0.676 177.284 176.600 0.013 0.000 1.088 460 E CA -0.121 56.290 56.400 0.019 0.000 0.812 460 E CB 0.923 30.665 29.700 0.070 0.000 1.328 460 E HN 0.568 nan 8.360 nan 0.000 0.410 461 T N -1.798 112.761 114.554 0.007 0.000 3.113 461 T HA -0.121 4.228 4.350 -0.001 0.000 0.263 461 T C 0.879 175.589 174.700 0.016 0.000 1.143 461 T CA 0.739 62.844 62.100 0.008 0.000 1.090 461 T CB -0.116 68.754 68.868 0.003 0.000 0.922 461 T HN 0.198 nan 8.240 nan 0.000 0.521 462 D N -0.016 120.397 120.400 0.021 0.000 2.350 462 D HA 0.126 4.766 4.640 -0.001 0.000 0.213 462 D C 0.715 177.036 176.300 0.036 0.000 1.031 462 D CA -0.166 53.847 54.000 0.023 0.000 0.861 462 D CB -0.240 40.571 40.800 0.018 0.000 0.926 462 D HN 0.392 nan 8.370 nan 0.000 0.520 463 M N 1.978 121.608 119.600 0.051 0.000 2.146 463 M HA 0.172 4.651 4.480 -0.001 0.000 0.357 463 M C -0.315 176.035 176.300 0.083 0.000 1.261 463 M CA -0.310 55.039 55.300 0.081 0.000 1.106 463 M CB 1.016 33.682 32.600 0.111 0.000 1.612 463 M HN -0.088 nan 8.290 nan 0.000 0.470 464 S N 5.840 121.594 115.700 0.089 0.000 2.646 464 S HA 0.773 5.243 4.470 -0.001 0.000 0.276 464 S C -0.588 174.084 174.600 0.121 0.000 1.222 464 S CA -0.982 57.266 58.200 0.081 0.000 1.014 464 S CB 1.122 64.353 63.200 0.050 0.000 0.991 464 S HN 0.732 nan 8.310 nan 0.000 0.533 465 L N 1.509 122.798 121.223 0.111 0.000 2.370 465 L HA 0.470 4.809 4.340 -0.001 0.000 0.266 465 L C 0.257 177.218 176.870 0.153 0.000 1.002 465 L CA -1.042 53.890 54.840 0.153 0.000 0.818 465 L CB 1.344 43.492 42.059 0.148 0.000 1.325 465 L HN 0.740 nan 8.230 nan 0.000 0.418 466 H N 2.655 121.783 119.070 0.097 0.000 2.928 466 H HA 0.037 4.592 4.556 -0.001 0.000 0.338 466 H C -1.880 173.497 175.328 0.082 0.000 1.047 466 H CA -0.765 55.335 56.048 0.087 0.000 1.435 466 H CB 1.859 31.672 29.762 0.086 0.000 1.428 466 H HN 0.352 nan 8.280 nan 0.000 0.590 467 P HA -0.205 nan 4.420 nan 0.000 0.215 467 P C 2.041 179.459 177.300 0.196 0.000 1.157 467 P CA 0.509 63.695 63.100 0.142 0.000 0.868 467 P CB 0.309 32.051 31.700 0.070 0.000 0.788 468 L N -0.596 120.804 121.223 0.296 0.000 1.978 468 L HA -0.203 4.136 4.340 -0.001 0.000 0.218 468 L C 2.051 178.976 176.870 0.092 0.000 1.075 468 L CA 2.244 57.175 54.840 0.151 0.000 0.767 468 L CB -1.560 40.548 42.059 0.083 0.000 0.890 468 L HN -0.018 nan 8.230 nan 0.000 0.434 469 L N 0.171 121.468 121.223 0.124 0.000 2.081 469 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 469 L C 2.848 179.889 176.870 0.286 0.000 1.080 469 L CA 1.741 56.679 54.840 0.162 0.000 0.754 469 L CB -0.852 41.341 42.059 0.224 0.000 0.893 469 L HN 0.450 nan 8.230 nan 0.000 0.433 470 Q N -1.454 118.494 119.800 0.246 0.000 2.172 470 Q HA -0.200 4.140 4.340 -0.001 0.000 0.200 470 Q C 1.780 177.871 176.000 0.151 0.000 0.964 470 Q CA 1.014 56.960 55.803 0.237 0.000 0.855 470 Q CB -0.056 28.778 28.738 0.160 0.000 0.918 470 Q HN 0.312 nan 8.270 nan 0.000 0.444 471 E N 0.665 120.919 120.200 0.091 0.000 2.516 471 E HA -0.100 4.250 4.350 -0.001 0.000 0.199 471 E C 1.277 177.859 176.600 -0.029 0.000 1.069 471 E CA 0.538 56.959 56.400 0.034 0.000 0.876 471 E CB 0.092 29.809 29.700 0.029 0.000 0.843 471 E HN 0.258 nan 8.360 nan 0.000 0.530 472 I N -0.628 119.905 120.570 -0.061 0.000 2.522 472 I HA -0.144 4.026 4.170 -0.001 0.000 0.240 472 I C 1.522 177.475 176.117 -0.273 0.000 1.078 472 I CA 0.696 61.868 61.300 -0.215 0.000 1.422 472 I CB -1.332 36.498 38.000 -0.284 0.000 1.188 472 I HN 0.101 nan 8.210 nan 0.000 0.442 473 Y N 1.800 122.088 120.300 -0.019 0.000 2.193 473 Y HA -0.200 4.350 4.550 -0.001 0.000 0.285 473 Y C 1.411 177.286 175.900 -0.041 0.000 1.166 473 Y CA 0.664 58.741 58.100 -0.039 0.000 1.181 473 Y CB -0.804 37.673 38.460 0.027 0.000 0.976 473 Y HN 0.057 nan 8.280 nan 0.000 0.520 474 K N 2.642 123.109 120.400 0.112 0.000 2.320 474 K HA -0.103 4.217 4.320 -0.001 0.000 0.269 474 K C -1.064 175.550 176.600 0.023 0.000 1.182 474 K CA 0.593 56.919 56.287 0.065 0.000 1.190 474 K CB -1.227 31.303 32.500 0.049 0.000 0.850 474 K HN 0.263 nan 8.250 nan 0.000 0.467 475 D N 2.450 122.874 120.400 0.041 0.000 3.585 475 D HA -0.187 4.452 4.640 -0.001 0.000 0.251 475 D C -0.757 175.562 176.300 0.032 0.000 1.065 475 D CA 0.825 54.851 54.000 0.043 0.000 1.048 475 D CB -1.182 39.644 40.800 0.043 0.000 0.952 475 D HN 0.486 nan 8.370 nan 0.000 0.421 476 L N 0.000 121.254 121.223 0.052 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.874 54.840 0.057 0.000 0.813 476 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502