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 2zk6_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 -0.007 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 -0.004 0.000 1.108 204 L N 0.899 122.119 121.223 -0.005 0.000 2.319 204 L HA 0.953 5.293 4.340 -0.000 0.000 0.281 204 L C 0.031 176.899 176.870 -0.003 0.000 1.005 204 L CA 0.270 55.108 54.840 -0.004 0.000 0.828 204 L CB 0.038 42.096 42.059 -0.002 0.000 1.227 204 L HN 1.807 nan 8.230 nan 0.000 0.415 205 N N 2.014 120.712 118.700 -0.003 0.000 2.545 205 N HA 0.895 5.635 4.740 -0.000 0.000 0.289 205 N C -0.643 174.866 175.510 -0.001 0.000 1.279 205 N CA -0.478 52.571 53.050 -0.002 0.000 0.824 205 N CB 0.792 39.277 38.487 -0.003 0.000 1.395 205 N HN 0.751 nan 8.380 nan 0.000 0.526 206 P HA -0.318 nan 4.420 nan 0.000 0.219 206 P C 1.290 178.590 177.300 -0.000 0.000 1.161 206 P CA 2.797 65.897 63.100 0.000 0.000 0.909 206 P CB -0.624 31.076 31.700 -0.000 0.000 0.793 207 E N 0.332 120.531 120.200 -0.001 0.000 2.045 207 E HA -0.255 4.094 4.350 -0.000 0.000 0.212 207 E C 2.294 178.893 176.600 -0.003 0.000 1.039 207 E CA 2.330 58.728 56.400 -0.002 0.000 0.860 207 E CB -1.340 28.358 29.700 -0.004 0.000 0.776 207 E HN 0.509 nan 8.360 nan 0.000 0.467 208 S N 2.093 117.790 115.700 -0.005 0.000 2.343 208 S HA -0.142 4.327 4.470 -0.000 0.000 0.219 208 S C 2.476 177.076 174.600 0.000 0.000 1.033 208 S CA 1.030 59.226 58.200 -0.007 0.000 1.014 208 S CB -0.904 62.290 63.200 -0.010 0.000 0.915 208 S HN 0.539 nan 8.310 nan 0.000 0.435 209 A N 2.344 125.165 122.820 0.002 0.000 2.023 209 A HA -0.288 4.031 4.320 -0.000 0.000 0.223 209 A C 1.958 179.549 177.584 0.010 0.000 1.180 209 A CA 2.194 54.235 52.037 0.007 0.000 0.659 209 A CB -1.053 17.950 19.000 0.006 0.000 0.817 209 A HN 0.537 nan 8.150 nan 0.000 0.466 210 D N -0.529 119.876 120.400 0.008 0.000 2.149 210 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 210 D C 1.921 178.231 176.300 0.017 0.000 0.972 210 D CA 0.897 54.902 54.000 0.009 0.000 0.835 210 D CB -0.192 40.611 40.800 0.005 0.000 0.966 210 D HN 0.500 nan 8.370 nan 0.000 0.476 211 L N 0.429 121.661 121.223 0.015 0.000 2.217 211 L HA -0.053 4.286 4.340 -0.000 0.000 0.211 211 L C 2.379 179.267 176.870 0.031 0.000 1.107 211 L CA 0.571 55.424 54.840 0.021 0.000 0.783 211 L CB -0.065 41.998 42.059 0.007 0.000 0.919 211 L HN -0.129 nan 8.230 nan 0.000 0.442 212 R N 0.135 120.650 120.500 0.026 0.000 2.119 212 R HA 0.053 4.392 4.340 -0.000 0.000 0.222 212 R C 2.248 178.583 176.300 0.057 0.000 1.088 212 R CA 1.178 57.299 56.100 0.034 0.000 0.984 212 R CB -0.597 29.717 30.300 0.023 0.000 0.884 212 R HN 0.288 nan 8.270 nan 0.000 0.447 213 A N 0.937 123.789 122.820 0.054 0.000 1.968 213 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 213 A C 2.112 179.762 177.584 0.111 0.000 1.169 213 A CA 0.706 52.784 52.037 0.070 0.000 0.638 213 A CB -0.336 18.686 19.000 0.038 0.000 0.812 213 A HN 0.188 nan 8.150 nan 0.000 0.446 214 L N -0.187 121.094 121.223 0.098 0.000 2.046 214 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 214 L C 2.634 179.617 176.870 0.188 0.000 1.077 214 L CA 2.064 56.991 54.840 0.145 0.000 0.747 214 L CB -0.753 41.366 42.059 0.101 0.000 0.896 214 L HN 0.331 nan 8.230 nan 0.000 0.432 215 A N -0.410 122.489 122.820 0.133 0.000 1.858 215 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 215 A C 2.298 179.985 177.584 0.171 0.000 1.190 215 A CA 2.007 54.117 52.037 0.123 0.000 0.617 215 A CB -0.549 18.493 19.000 0.069 0.000 0.827 215 A HN 0.497 nan 8.150 nan 0.000 0.443 216 K N -1.372 119.131 120.400 0.172 0.000 2.209 216 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 216 K C 2.016 178.756 176.600 0.234 0.000 1.048 216 K CA 1.578 57.993 56.287 0.213 0.000 0.940 216 K CB -0.302 32.295 32.500 0.162 0.000 0.729 216 K HN 0.772 nan 8.250 nan 0.000 0.451 217 H N 0.974 120.119 119.070 0.124 0.000 2.363 217 H HA 0.014 4.570 4.556 -0.001 0.000 0.301 217 H C 1.730 177.141 175.328 0.139 0.000 1.074 217 H CA 1.341 57.451 56.048 0.104 0.000 1.354 217 H CB -0.055 29.748 29.762 0.069 0.000 1.397 217 H HN 0.020 nan 8.280 nan 0.000 0.516 218 L N -0.864 120.358 121.223 -0.002 0.000 2.131 218 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 218 L C 2.213 179.242 176.870 0.265 0.000 1.087 218 L CA 0.968 55.837 54.840 0.048 0.000 0.767 218 L CB -0.587 41.577 42.059 0.175 0.000 0.917 218 L HN 0.292 nan 8.230 nan 0.000 0.441 219 Y N 1.465 121.821 120.300 0.094 0.000 2.128 219 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 219 Y C 2.245 178.252 175.900 0.177 0.000 1.154 219 Y CA 1.884 60.041 58.100 0.094 0.000 1.149 219 Y CB -0.561 37.928 38.460 0.049 0.000 0.976 219 Y HN 0.279 nan 8.280 nan 0.000 0.505 220 D N -1.000 119.405 120.400 0.007 0.000 2.218 220 D HA -0.140 4.499 4.640 -0.000 0.000 0.204 220 D C 1.917 178.199 176.300 -0.031 0.000 0.976 220 D CA 1.653 55.597 54.000 -0.095 0.000 0.853 220 D CB -0.018 40.771 40.800 -0.019 0.000 0.939 220 D HN 0.374 nan 8.370 nan 0.000 0.481 221 S N -1.295 114.427 115.700 0.036 0.000 2.425 221 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 221 S C 1.611 176.343 174.600 0.219 0.000 1.024 221 S CA 0.219 58.461 58.200 0.069 0.000 0.951 221 S CB -0.482 62.704 63.200 -0.023 0.000 0.796 221 S HN 0.458 nan 8.310 nan 0.000 0.498 222 Y N 2.307 122.725 120.300 0.196 0.000 2.163 222 Y HA -0.023 4.526 4.550 -0.000 0.000 0.288 222 Y C 1.857 177.797 175.900 0.066 0.000 1.136 222 Y CA 1.226 59.379 58.100 0.088 0.000 1.147 222 Y CB -0.350 38.173 38.460 0.104 0.000 0.987 222 Y HN 0.121 nan 8.280 nan 0.000 0.509 223 I N 0.436 121.074 120.570 0.113 0.000 2.252 223 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 223 I C 2.139 178.191 176.117 -0.109 0.000 1.102 223 I CA 1.577 62.848 61.300 -0.048 0.000 1.385 223 I CB -0.316 37.591 38.000 -0.154 0.000 1.064 223 I HN 0.157 nan 8.210 nan 0.000 0.414 224 K N 0.012 120.351 120.400 -0.100 0.000 2.365 224 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 224 K C 1.922 178.404 176.600 -0.196 0.000 1.045 224 K CA 1.040 57.257 56.287 -0.117 0.000 0.962 224 K CB 0.058 32.510 32.500 -0.080 0.000 0.759 224 K HN 0.209 nan 8.250 nan 0.000 0.469 225 S N -0.175 115.320 115.700 -0.343 0.000 2.497 225 S HA 0.162 4.632 4.470 -0.000 0.000 0.218 225 S C -0.128 173.958 174.600 -0.856 0.000 1.023 225 S CA 0.023 57.844 58.200 -0.630 0.000 0.913 225 S CB 0.282 62.979 63.200 -0.837 0.000 0.800 225 S HN 0.044 nan 8.310 nan 0.000 0.505 226 F N 1.536 121.320 119.950 -0.276 0.000 2.427 226 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 226 F C -2.037 173.629 175.800 -0.223 0.000 1.125 226 F CA -2.515 55.306 58.000 -0.299 0.000 0.989 226 F CB 0.987 39.686 39.000 -0.501 0.000 1.165 226 F HN -0.130 nan 8.300 nan 0.000 0.442 227 P HA -0.164 nan 4.420 nan 0.000 0.214 227 P C 0.191 177.490 177.300 -0.002 0.000 1.163 227 P CA 0.987 64.076 63.100 -0.018 0.000 0.883 227 P CB 0.344 32.034 31.700 -0.016 0.000 0.788 228 L N 0.947 122.174 121.223 0.007 0.000 2.302 228 L HA 0.236 4.576 4.340 -0.000 0.000 0.285 228 L C 0.472 177.337 176.870 -0.009 0.000 1.090 228 L CA -0.340 54.505 54.840 0.008 0.000 0.866 228 L CB -0.580 41.488 42.059 0.015 0.000 1.244 228 L HN -0.010 nan 8.230 nan 0.000 0.435 229 T N -0.084 114.477 114.554 0.011 0.000 2.754 229 T HA 0.161 4.510 4.350 -0.000 0.000 0.286 229 T C 1.162 175.907 174.700 0.075 0.000 0.997 229 T CA -0.260 61.865 62.100 0.042 0.000 0.982 229 T CB 0.839 69.780 68.868 0.123 0.000 1.027 229 T HN 0.594 nan 8.240 nan 0.000 0.529 230 K N 0.227 120.703 120.400 0.126 0.000 2.057 230 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 230 K C 2.467 179.122 176.600 0.091 0.000 1.049 230 K CA 1.149 57.499 56.287 0.105 0.000 0.931 230 K CB -0.873 31.699 32.500 0.120 0.000 0.714 230 K HN 0.712 nan 8.250 nan 0.000 0.440 231 A N 1.824 124.710 122.820 0.109 0.000 1.873 231 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 231 A C 2.084 179.708 177.584 0.066 0.000 1.193 231 A CA 2.126 54.216 52.037 0.087 0.000 0.629 231 A CB -0.652 18.414 19.000 0.110 0.000 0.826 231 A HN 0.426 nan 8.150 nan 0.000 0.447 232 K N -0.489 119.951 120.400 0.067 0.000 2.032 232 K HA -0.112 4.207 4.320 -0.000 0.000 0.209 232 K C 2.163 178.793 176.600 0.049 0.000 1.048 232 K CA 1.450 57.767 56.287 0.051 0.000 0.927 232 K CB -0.403 32.124 32.500 0.046 0.000 0.712 232 K HN 0.362 nan 8.250 nan 0.000 0.441 233 A N 1.604 124.458 122.820 0.056 0.000 1.940 233 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 233 A C 2.065 179.683 177.584 0.056 0.000 1.176 233 A CA 1.449 53.523 52.037 0.063 0.000 0.631 233 A CB -0.480 18.561 19.000 0.070 0.000 0.814 233 A HN 0.278 nan 8.150 nan 0.000 0.446 234 R N -0.532 119.998 120.500 0.050 0.000 2.075 234 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 234 R C 2.414 178.726 176.300 0.020 0.000 1.126 234 R CA 1.320 57.442 56.100 0.036 0.000 0.963 234 R CB -1.118 29.203 30.300 0.034 0.000 0.858 234 R HN 0.521 nan 8.270 nan 0.000 0.435 235 A N 1.359 124.193 122.820 0.023 0.000 1.972 235 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 235 A C 2.246 179.832 177.584 0.004 0.000 1.169 235 A CA 1.095 53.140 52.037 0.013 0.000 0.635 235 A CB -0.447 18.564 19.000 0.020 0.000 0.810 235 A HN 0.186 nan 8.150 nan 0.000 0.446 236 I N -0.782 119.794 120.570 0.010 0.000 2.286 236 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 236 I C 2.190 178.284 176.117 -0.040 0.000 1.104 236 I CA 0.963 62.263 61.300 -0.000 0.000 1.397 236 I CB -0.364 37.652 38.000 0.026 0.000 1.072 236 I HN 0.247 nan 8.210 nan 0.000 0.417 237 L N 0.439 121.638 121.223 -0.040 0.000 2.217 237 L HA -0.122 4.217 4.340 -0.000 0.000 0.211 237 L C 2.663 179.476 176.870 -0.095 0.000 1.107 237 L CA 1.619 56.398 54.840 -0.101 0.000 0.783 237 L CB -0.809 41.225 42.059 -0.043 0.000 0.919 237 L HN 0.402 nan 8.230 nan 0.000 0.442 238 T N -4.377 110.147 114.554 -0.050 0.000 3.035 238 T HA 0.234 4.584 4.350 -0.000 0.000 0.259 238 T C 1.504 176.179 174.700 -0.043 0.000 1.078 238 T CA 0.681 62.755 62.100 -0.042 0.000 1.132 238 T CB 0.617 69.472 68.868 -0.021 0.000 0.900 238 T HN 0.417 nan 8.240 nan 0.000 0.480 239 G N 2.310 111.086 108.800 -0.040 0.000 2.229 239 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.189 239 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.189 239 G C 0.433 175.320 174.900 -0.021 0.000 1.000 239 G CA -0.124 44.955 45.100 -0.035 0.000 0.663 239 G HN 0.678 nan 8.290 nan 0.000 0.493 240 K N 1.479 121.870 120.400 -0.015 0.000 3.319 240 K HA 0.312 4.632 4.320 -0.000 0.000 0.296 240 K C 0.252 176.849 176.600 -0.005 0.000 0.916 240 K CA 0.937 57.220 56.287 -0.008 0.000 1.103 240 K CB -0.808 31.690 32.500 -0.003 0.000 1.142 240 K HN 0.745 nan 8.250 nan 0.000 0.416 241 T N -3.620 110.929 114.554 -0.008 0.000 2.830 241 T HA 0.262 4.612 4.350 -0.000 0.000 0.322 241 T C 0.302 174.998 174.700 -0.006 0.000 1.501 241 T CA -0.751 61.347 62.100 -0.004 0.000 1.036 241 T CB 1.880 70.746 68.868 -0.002 0.000 1.379 241 T HN 0.115 nan 8.240 nan 0.000 0.493 242 T N -2.311 112.242 114.554 -0.001 0.000 3.046 242 T HA 0.236 4.586 4.350 -0.000 0.000 0.270 242 T C 0.772 175.476 174.700 0.005 0.000 0.920 242 T CA 0.398 62.498 62.100 0.000 0.000 0.874 242 T CB 0.086 68.954 68.868 -0.000 0.000 1.214 242 T HN 0.799 nan 8.240 nan 0.000 0.536 243 D N 1.062 121.466 120.400 0.007 0.000 2.449 243 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 243 D C 1.053 177.362 176.300 0.016 0.000 1.094 243 D CA 0.046 54.052 54.000 0.011 0.000 0.846 243 D CB 0.209 41.014 40.800 0.009 0.000 1.003 243 D HN 0.135 nan 8.370 nan 0.000 0.504 244 K N 0.910 121.319 120.400 0.014 0.000 2.358 244 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 244 K C 0.420 177.033 176.600 0.021 0.000 1.030 244 K CA -0.062 56.236 56.287 0.019 0.000 1.097 244 K CB 1.008 33.517 32.500 0.016 0.000 0.862 244 K HN 0.115 nan 8.250 nan 0.000 0.534 245 S N 2.683 118.391 115.700 0.015 0.000 2.544 245 S HA 0.131 4.601 4.470 -0.000 0.000 0.290 245 S C -1.770 172.856 174.600 0.044 0.000 1.276 245 S CA -1.139 57.066 58.200 0.009 0.000 1.075 245 S CB -0.111 63.091 63.200 0.003 0.000 0.849 245 S HN 0.061 nan 8.310 nan 0.000 0.494 246 P HA 0.337 nan 4.420 nan 0.000 0.279 246 P C -0.947 176.449 177.300 0.160 0.000 1.252 246 P CA -0.718 62.454 63.100 0.119 0.000 0.811 246 P CB 0.526 32.301 31.700 0.125 0.000 1.035 247 F N 1.973 121.977 119.950 0.090 0.000 2.420 247 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 247 F C -0.351 175.546 175.800 0.163 0.000 1.108 247 F CA -0.421 57.634 58.000 0.092 0.000 1.162 247 F CB 0.742 39.776 39.000 0.056 0.000 1.118 247 F HN -0.013 nan 8.300 nan 0.000 0.510 248 V N 7.833 127.464 119.914 -0.472 0.000 2.465 248 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 248 V C 0.153 176.140 176.094 -0.178 0.000 1.045 248 V CA -0.585 61.629 62.300 -0.143 0.000 0.938 248 V CB 1.284 33.075 31.823 -0.053 0.000 0.986 248 V HN 0.536 nan 8.190 nan 0.000 0.467 249 I N 6.056 126.657 120.570 0.052 0.000 2.382 249 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 249 I C -0.050 176.015 176.117 -0.086 0.000 1.007 249 I CA -0.343 60.917 61.300 -0.067 0.000 1.142 249 I CB 0.895 38.847 38.000 -0.080 0.000 1.289 249 I HN 0.848 nan 8.210 nan 0.000 0.453 250 Y N 3.110 123.239 120.300 -0.286 0.000 2.672 250 Y HA 0.467 5.017 4.550 -0.000 0.000 0.252 250 Y C -0.458 175.348 175.900 -0.156 0.000 1.132 250 Y CA -0.802 57.209 58.100 -0.148 0.000 1.228 250 Y CB 0.303 38.743 38.460 -0.034 0.000 1.310 250 Y HN 0.537 nan 8.280 nan 0.000 0.549 251 D N -1.592 118.306 120.400 -0.837 0.000 2.769 251 D HA 0.092 4.732 4.640 -0.000 0.000 0.309 251 D C 0.106 176.130 176.300 -0.461 0.000 1.315 251 D CA -0.634 53.063 54.000 -0.506 0.000 0.780 251 D CB 0.377 40.910 40.800 -0.445 0.000 1.312 251 D HN -0.055 nan 8.370 nan 0.000 0.437 252 M N 0.602 120.110 119.600 -0.154 0.000 2.175 252 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 252 M C 1.709 177.948 176.300 -0.102 0.000 1.063 252 M CA 1.265 56.522 55.300 -0.072 0.000 1.119 252 M CB -0.882 31.731 32.600 0.021 0.000 1.377 252 M HN 0.586 nan 8.290 nan 0.000 0.415 253 N N 0.083 118.702 118.700 -0.135 0.000 2.011 253 N HA -0.198 4.541 4.740 -0.000 0.000 0.199 253 N C 1.487 176.952 175.510 -0.074 0.000 1.047 253 N CA 2.620 55.613 53.050 -0.095 0.000 0.863 253 N CB -0.435 37.978 38.487 -0.122 0.000 1.056 253 N HN 0.469 nan 8.380 nan 0.000 0.427 254 S N 0.903 116.494 115.700 -0.183 0.000 2.461 254 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 254 S C 2.123 176.754 174.600 0.052 0.000 1.005 254 S CA 0.152 58.349 58.200 -0.006 0.000 0.942 254 S CB -0.325 62.770 63.200 -0.175 0.000 0.776 254 S HN 0.331 nan 8.310 nan 0.000 0.514 255 L N 0.968 122.111 121.223 -0.133 0.000 2.046 255 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 255 L C 2.320 179.231 176.870 0.068 0.000 1.077 255 L CA 1.831 56.629 54.840 -0.071 0.000 0.747 255 L CB -0.809 41.167 42.059 -0.138 0.000 0.896 255 L HN 0.414 nan 8.230 nan 0.000 0.432 256 M N -1.340 118.280 119.600 0.034 0.000 2.059 256 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 256 M C 2.290 178.606 176.300 0.027 0.000 1.072 256 M CA 1.646 56.970 55.300 0.041 0.000 1.117 256 M CB -0.286 32.325 32.600 0.018 0.000 1.320 256 M HN 0.187 nan 8.290 nan 0.000 0.408 257 M N 0.062 119.684 119.600 0.037 0.000 2.089 257 M HA -0.175 4.305 4.480 -0.000 0.000 0.257 257 M C 2.334 178.491 176.300 -0.238 0.000 1.071 257 M CA 2.079 57.354 55.300 -0.043 0.000 1.096 257 M CB -2.126 30.557 32.600 0.138 0.000 1.330 257 M HN 0.473 nan 8.290 nan 0.000 0.403 258 G N -0.102 108.668 108.800 -0.049 0.000 2.574 258 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 258 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 258 G C 1.385 176.059 174.900 -0.376 0.000 1.173 258 G CA 1.542 46.563 45.100 -0.132 0.000 0.772 258 G HN 0.578 nan 8.290 nan 0.000 0.585 259 E N 0.162 120.268 120.200 -0.157 0.000 2.284 259 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 259 E C 1.872 178.253 176.600 -0.364 0.000 1.008 259 E CA 1.461 57.698 56.400 -0.271 0.000 0.829 259 E CB -0.095 29.667 29.700 0.104 0.000 0.744 259 E HN 0.514 nan 8.360 nan 0.000 0.491 260 D N -0.401 119.811 120.400 -0.313 0.000 2.113 260 D HA -0.123 4.517 4.640 -0.000 0.000 0.206 260 D C 1.835 177.933 176.300 -0.336 0.000 0.979 260 D CA 1.079 54.912 54.000 -0.278 0.000 0.862 260 D CB 0.111 40.770 40.800 -0.236 0.000 1.013 260 D HN 0.118 nan 8.370 nan 0.000 0.455 261 K N 1.403 121.540 120.400 -0.439 0.000 1.973 261 K HA -0.073 4.246 4.320 -0.000 0.000 0.212 261 K C 1.652 178.055 176.600 -0.328 0.000 1.047 261 K CA 0.562 56.619 56.287 -0.384 0.000 0.937 261 K CB -1.096 31.097 32.500 -0.511 0.000 0.721 261 K HN 0.371 nan 8.250 nan 0.000 0.440 262 I N 1.571 121.894 120.570 -0.412 0.000 2.337 262 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 262 I C 0.152 175.933 176.117 -0.561 0.000 1.046 262 I CA -1.057 60.033 61.300 -0.349 0.000 1.324 262 I CB 0.518 38.401 38.000 -0.194 0.000 1.409 262 I HN 0.068 nan 8.210 nan 0.000 0.494 263 K N 6.189 126.433 120.400 -0.260 0.000 2.550 263 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 263 K C -1.481 175.133 176.600 0.024 0.000 0.987 263 K CA 0.567 56.769 56.287 -0.141 0.000 1.048 263 K CB 0.527 33.029 32.500 0.004 0.000 0.879 263 K HN 0.751 nan 8.250 nan 0.000 0.491 264 F N 0.500 120.463 119.950 0.023 0.000 3.457 264 F HA 0.229 4.756 4.527 -0.001 0.000 0.231 264 F C 0.291 176.106 175.800 0.025 0.000 1.591 264 F CA -1.649 56.370 58.000 0.032 0.000 0.950 264 F CB 0.392 39.401 39.000 0.016 0.000 1.843 264 F HN 0.504 nan 8.300 nan 0.000 0.332 265 K N 0.576 121.124 120.400 0.248 0.000 3.034 265 K HA -0.282 4.038 4.320 -0.000 0.000 0.255 265 K C -0.207 176.388 176.600 -0.008 0.000 0.903 265 K CA 0.987 57.312 56.287 0.064 0.000 0.667 265 K CB -1.266 31.245 32.500 0.018 0.000 1.335 265 K HN 0.653 nan 8.250 nan 0.000 0.479 266 H N -2.387 116.671 119.070 -0.021 0.000 3.854 266 H HA 0.134 4.690 4.556 -0.000 0.000 0.264 266 H C 1.150 176.419 175.328 -0.098 0.000 1.170 266 H CA 0.242 56.248 56.048 -0.070 0.000 1.167 266 H CB 0.526 30.288 29.762 0.001 0.000 1.558 266 H HN 0.297 nan 8.280 nan 0.000 0.751 267 I N 0.351 120.955 120.570 0.056 0.000 3.565 267 I HA 0.153 4.322 4.170 -0.000 0.000 0.287 267 I C -0.209 175.865 176.117 -0.073 0.000 1.193 267 I CA 1.249 62.539 61.300 -0.017 0.000 1.402 267 I CB 0.576 38.516 38.000 -0.100 0.000 1.284 267 I HN -0.068 nan 8.210 nan 0.000 0.454 268 T N 5.548 120.063 114.554 -0.066 0.000 3.316 268 T HA 0.372 4.722 4.350 -0.000 0.000 0.341 268 T C -2.337 172.305 174.700 -0.097 0.000 1.397 268 T CA -1.101 60.961 62.100 -0.064 0.000 1.085 268 T CB 0.582 69.438 68.868 -0.019 0.000 1.160 268 T HN 0.250 nan 8.240 nan 0.000 0.694 269 P HA 0.113 nan 4.420 nan 0.000 0.282 269 P C 0.248 177.468 177.300 -0.133 0.000 1.286 269 P CA -0.851 62.092 63.100 -0.262 0.000 0.777 269 P CB 0.559 31.977 31.700 -0.468 0.000 1.184 270 L N 1.039 122.193 121.223 -0.116 0.000 2.791 270 L HA -0.058 4.281 4.340 -0.000 0.000 0.276 270 L C 0.130 176.979 176.870 -0.034 0.000 1.136 270 L CA 1.120 55.924 54.840 -0.061 0.000 1.008 270 L CB -0.988 41.044 42.059 -0.044 0.000 1.348 270 L HN 0.307 nan 8.230 nan 0.000 0.476 271 Q N 3.482 123.266 119.800 -0.027 0.000 3.067 271 Q HA -0.033 4.306 4.340 -0.000 0.000 0.196 271 Q C -0.064 175.931 176.000 -0.010 0.000 0.878 271 Q CA -0.366 55.430 55.803 -0.010 0.000 1.278 271 Q CB 0.923 29.661 28.738 -0.001 0.000 1.633 271 Q HN 0.704 nan 8.270 nan 0.000 0.621 272 E N 2.197 122.394 120.200 -0.006 0.000 1.891 272 E HA -0.219 4.131 4.350 -0.000 0.000 0.221 272 E C 0.469 177.070 176.600 0.002 0.000 0.927 272 E CA 2.241 58.640 56.400 -0.002 0.000 0.909 272 E CB 0.197 29.896 29.700 -0.001 0.000 0.807 272 E HN 0.773 nan 8.360 nan 0.000 0.591 273 Q N -1.281 118.522 119.800 0.004 0.000 3.274 273 Q HA 0.527 4.867 4.340 -0.000 0.000 0.240 273 Q C -1.097 174.904 176.000 0.001 0.000 1.075 273 Q CA -0.782 55.025 55.803 0.005 0.000 0.702 273 Q CB 1.422 30.165 28.738 0.009 0.000 3.188 273 Q HN 0.121 nan 8.270 nan 0.000 0.369 274 S N -0.549 115.150 115.700 -0.002 0.000 2.582 274 S HA 0.111 4.580 4.470 -0.000 0.000 0.296 274 S C -0.593 174.001 174.600 -0.011 0.000 1.118 274 S CA -0.455 57.740 58.200 -0.008 0.000 0.947 274 S CB 1.491 64.680 63.200 -0.019 0.000 1.131 274 S HN 0.764 nan 8.310 nan 0.000 0.453 275 K N 2.150 122.547 120.400 -0.006 0.000 2.411 275 K HA -0.276 4.044 4.320 -0.000 0.000 0.204 275 K C 0.427 177.024 176.600 -0.006 0.000 1.021 275 K CA 2.541 58.827 56.287 -0.003 0.000 0.925 275 K CB -0.197 32.303 32.500 -0.000 0.000 0.831 275 K HN 0.832 nan 8.250 nan 0.000 0.505 276 E N -2.702 117.485 120.200 -0.021 0.000 2.366 276 E HA 0.199 4.548 4.350 -0.000 0.000 0.278 276 E C 0.434 177.004 176.600 -0.050 0.000 0.923 276 E CA -0.160 56.223 56.400 -0.029 0.000 0.761 276 E CB 1.531 31.206 29.700 -0.041 0.000 1.231 276 E HN -0.116 nan 8.360 nan 0.000 0.443 277 V N 2.541 122.443 119.914 -0.020 0.000 2.358 277 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 277 V C 2.124 178.173 176.094 -0.075 0.000 1.047 277 V CA 2.604 64.903 62.300 -0.002 0.000 1.035 277 V CB -0.692 31.189 31.823 0.096 0.000 0.658 277 V HN 0.855 nan 8.190 nan 0.000 0.452 278 A N 0.340 123.072 122.820 -0.147 0.000 2.009 278 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 278 A C 2.136 179.408 177.584 -0.520 0.000 1.175 278 A CA 2.697 54.559 52.037 -0.291 0.000 0.651 278 A CB -0.791 18.028 19.000 -0.303 0.000 0.815 278 A HN 0.714 nan 8.150 nan 0.000 0.459 279 I N -2.298 117.970 120.570 -0.504 0.000 2.480 279 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 279 I C 2.611 178.656 176.117 -0.119 0.000 1.124 279 I CA 0.954 61.986 61.300 -0.446 0.000 1.444 279 I CB -0.231 37.575 38.000 -0.324 0.000 1.098 279 I HN 0.209 nan 8.210 nan 0.000 0.428 280 R N 0.809 121.258 120.500 -0.085 0.000 2.115 280 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 280 R C 2.204 178.486 176.300 -0.031 0.000 1.111 280 R CA 1.188 57.268 56.100 -0.034 0.000 0.976 280 R CB 0.042 30.325 30.300 -0.028 0.000 0.870 280 R HN 0.210 nan 8.270 nan 0.000 0.445 281 I N -0.232 120.324 120.570 -0.022 0.000 2.163 281 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 281 I C 2.033 178.158 176.117 0.013 0.000 1.081 281 I CA 1.204 62.499 61.300 -0.009 0.000 1.353 281 I CB -1.183 36.843 38.000 0.043 0.000 1.054 281 I HN 0.109 nan 8.210 nan 0.000 0.407 282 F N 2.332 122.215 119.950 -0.112 0.000 2.063 282 F HA -0.313 4.214 4.527 -0.000 0.000 0.298 282 F C 2.769 178.553 175.800 -0.026 0.000 1.109 282 F CA 1.944 59.898 58.000 -0.077 0.000 1.212 282 F CB -0.351 38.576 39.000 -0.123 0.000 0.973 282 F HN 0.142 nan 8.300 nan 0.000 0.480 283 Q N 0.165 120.032 119.800 0.111 0.000 2.152 283 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 283 Q C 2.529 178.550 176.000 0.035 0.000 0.985 283 Q CA 1.493 57.349 55.803 0.087 0.000 0.863 283 Q CB -1.366 27.436 28.738 0.106 0.000 0.904 283 Q HN 0.607 nan 8.270 nan 0.000 0.422 284 G N 0.459 109.243 108.800 -0.026 0.000 2.414 284 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.215 284 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.215 284 G C 1.713 176.582 174.900 -0.051 0.000 1.188 284 G CA 1.000 46.075 45.100 -0.041 0.000 0.783 284 G HN 0.546 nan 8.290 nan 0.000 0.537 285 C N -0.125 119.099 119.300 -0.125 0.000 2.413 285 C HA 0.034 4.494 4.460 -0.000 0.000 0.292 285 C C 2.679 177.545 174.990 -0.207 0.000 1.435 285 C CA 1.325 60.243 59.018 -0.168 0.000 1.791 285 C CB -0.885 26.728 27.740 -0.212 0.000 1.784 285 C HN 0.393 nan 8.230 nan 0.000 0.548 286 Q N -0.480 119.201 119.800 -0.199 0.000 2.089 286 Q HA 0.164 4.504 4.340 -0.000 0.000 0.195 286 Q C 1.834 177.749 176.000 -0.141 0.000 0.963 286 Q CA 1.606 57.308 55.803 -0.169 0.000 0.834 286 Q CB -0.566 28.113 28.738 -0.099 0.000 0.906 286 Q HN 0.745 nan 8.270 nan 0.000 0.452 287 F N 0.117 120.007 119.950 -0.100 0.000 2.259 287 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 287 F C 2.277 177.991 175.800 -0.145 0.000 1.088 287 F CA 0.777 58.716 58.000 -0.100 0.000 1.358 287 F CB 0.226 39.222 39.000 -0.006 0.000 1.040 287 F HN -0.000 nan 8.300 nan 0.000 0.505 288 R N 0.329 120.839 120.500 0.018 0.000 2.066 288 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 288 R C 2.284 178.502 176.300 -0.137 0.000 1.131 288 R CA 1.644 57.716 56.100 -0.047 0.000 0.955 288 R CB -1.008 29.262 30.300 -0.050 0.000 0.851 288 R HN 0.132 nan 8.270 nan 0.000 0.432 289 S N 0.176 115.768 115.700 -0.181 0.000 2.365 289 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 289 S C 2.017 176.447 174.600 -0.283 0.000 1.039 289 S CA 1.493 59.553 58.200 -0.234 0.000 1.033 289 S CB -0.297 62.779 63.200 -0.207 0.000 0.887 289 S HN 0.136 nan 8.310 nan 0.000 0.447 290 V N 1.564 121.258 119.914 -0.366 0.000 2.469 290 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 290 V C 2.416 178.317 176.094 -0.321 0.000 1.064 290 V CA 1.971 63.996 62.300 -0.459 0.000 1.066 290 V CB -0.580 30.691 31.823 -0.919 0.000 0.667 290 V HN 0.548 nan 8.190 nan 0.000 0.461 291 E N 0.178 120.232 120.200 -0.243 0.000 2.072 291 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 291 E C 2.248 178.773 176.600 -0.124 0.000 0.985 291 E CA 1.183 57.495 56.400 -0.146 0.000 0.801 291 E CB -0.213 29.435 29.700 -0.088 0.000 0.750 291 E HN 0.569 nan 8.360 nan 0.000 0.452 292 A N 0.573 123.310 122.820 -0.138 0.000 1.902 292 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 292 A C 2.398 179.919 177.584 -0.105 0.000 1.181 292 A CA 1.494 53.469 52.037 -0.103 0.000 0.623 292 A CB -0.755 18.147 19.000 -0.164 0.000 0.818 292 A HN 0.223 nan 8.150 nan 0.000 0.443 293 V N -0.017 119.789 119.914 -0.180 0.000 2.282 293 V HA -0.390 3.729 4.120 -0.000 0.000 0.249 293 V C 2.645 178.673 176.094 -0.109 0.000 1.057 293 V CA 2.429 64.626 62.300 -0.172 0.000 1.032 293 V CB -1.113 30.580 31.823 -0.216 0.000 0.645 293 V HN 0.654 nan 8.190 nan 0.000 0.447 294 Q N -0.270 119.461 119.800 -0.114 0.000 2.045 294 Q HA -0.277 4.062 4.340 -0.000 0.000 0.206 294 Q C 2.339 178.288 176.000 -0.086 0.000 0.991 294 Q CA 2.293 58.042 55.803 -0.090 0.000 0.851 294 Q CB -0.237 28.447 28.738 -0.090 0.000 0.911 294 Q HN 0.735 nan 8.270 nan 0.000 0.418 295 E N 0.358 120.506 120.200 -0.086 0.000 2.047 295 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 295 E C 2.041 178.559 176.600 -0.136 0.000 0.987 295 E CA 0.963 57.267 56.400 -0.160 0.000 0.799 295 E CB -0.154 29.466 29.700 -0.133 0.000 0.752 295 E HN 0.358 nan 8.360 nan 0.000 0.449 296 I N 1.333 121.949 120.570 0.077 0.000 2.264 296 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 296 I C 2.318 178.465 176.117 0.050 0.000 1.111 296 I CA 1.178 62.590 61.300 0.187 0.000 1.382 296 I CB -0.436 37.628 38.000 0.107 0.000 1.060 296 I HN 0.117 nan 8.210 nan 0.000 0.418 297 T N -0.379 114.157 114.554 -0.030 0.000 2.867 297 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 297 T C 1.807 176.462 174.700 -0.075 0.000 1.057 297 T CA 1.318 63.383 62.100 -0.058 0.000 1.136 297 T CB -0.181 68.662 68.868 -0.042 0.000 0.874 297 T HN 0.443 nan 8.240 nan 0.000 0.466 298 E N -0.399 119.750 120.200 -0.084 0.000 2.216 298 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 298 E C 1.853 178.389 176.600 -0.106 0.000 0.988 298 E CA 0.368 56.711 56.400 -0.095 0.000 0.834 298 E CB -0.069 29.560 29.700 -0.119 0.000 0.772 298 E HN 0.575 nan 8.360 nan 0.000 0.479 299 Y N 0.899 121.058 120.300 -0.235 0.000 2.200 299 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 299 Y C 2.036 177.840 175.900 -0.159 0.000 1.137 299 Y CA 1.486 59.470 58.100 -0.194 0.000 1.163 299 Y CB -0.629 37.760 38.460 -0.118 0.000 0.988 299 Y HN 0.095 nan 8.280 nan 0.000 0.518 300 A N 0.749 123.361 122.820 -0.346 0.000 1.892 300 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 300 A C 2.206 179.423 177.584 -0.610 0.000 1.188 300 A CA 2.345 53.973 52.037 -0.682 0.000 0.631 300 A CB -0.695 17.764 19.000 -0.903 0.000 0.822 300 A HN 0.551 nan 8.150 nan 0.000 0.447 301 K N 0.420 120.659 120.400 -0.269 0.000 2.160 301 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 301 K C 2.224 178.820 176.600 -0.007 0.000 1.047 301 K CA 1.665 57.969 56.287 0.029 0.000 0.930 301 K CB -0.274 32.249 32.500 0.039 0.000 0.720 301 K HN 0.682 nan 8.250 nan 0.000 0.450 302 S N 0.874 116.487 115.700 -0.145 0.000 2.489 302 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 302 S C 0.887 175.449 174.600 -0.064 0.000 0.995 302 S CA 0.012 58.149 58.200 -0.104 0.000 0.934 302 S CB -0.451 62.629 63.200 -0.199 0.000 0.771 302 S HN 0.138 nan 8.310 nan 0.000 0.522 303 I N 3.438 123.900 120.570 -0.179 0.000 2.581 303 I HA 0.176 4.345 4.170 -0.000 0.000 0.285 303 I C -2.407 173.767 176.117 0.096 0.000 1.129 303 I CA -2.029 59.226 61.300 -0.075 0.000 1.397 303 I CB 0.050 37.958 38.000 -0.153 0.000 1.399 303 I HN 0.005 nan 8.210 nan 0.000 0.537 304 P HA -0.077 nan 4.420 nan 0.000 0.257 304 P C 0.945 178.299 177.300 0.090 0.000 1.162 304 P CA 1.052 64.209 63.100 0.094 0.000 0.762 304 P CB 0.472 32.206 31.700 0.056 0.000 0.753 305 G N 3.048 111.893 108.800 0.075 0.000 2.284 305 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.247 305 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.247 305 G C 0.916 175.853 174.900 0.062 0.000 1.012 305 G CA 0.263 45.395 45.100 0.054 0.000 0.618 305 G HN 0.507 nan 8.290 nan 0.000 0.521 306 F N 2.286 122.229 119.950 -0.011 0.000 2.161 306 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 306 F C 2.626 178.418 175.800 -0.013 0.000 1.089 306 F CA 3.031 61.022 58.000 -0.015 0.000 1.282 306 F CB -0.109 38.873 39.000 -0.030 0.000 1.010 306 F HN 0.515 nan 8.300 nan 0.000 0.485 307 V N -2.068 117.825 119.914 -0.035 0.000 3.306 307 V HA -0.031 4.089 4.120 -0.000 0.000 0.264 307 V C 1.517 177.525 176.094 -0.143 0.000 1.149 307 V CA 1.433 63.658 62.300 -0.125 0.000 1.143 307 V CB -0.945 30.902 31.823 0.039 0.000 0.767 307 V HN 0.313 nan 8.190 nan 0.000 0.476 308 N N 1.006 119.642 118.700 -0.106 0.000 2.521 308 N HA 0.209 4.949 4.740 -0.000 0.000 0.188 308 N C 0.524 175.968 175.510 -0.111 0.000 1.146 308 N CA 0.392 53.392 53.050 -0.083 0.000 0.893 308 N CB 0.027 38.487 38.487 -0.045 0.000 0.975 308 N HN 0.506 nan 8.380 nan 0.000 0.451 309 L N 0.276 121.387 121.223 -0.187 0.000 2.454 309 L HA 0.174 4.514 4.340 -0.000 0.000 0.256 309 L C 0.956 177.726 176.870 -0.166 0.000 1.136 309 L CA -0.816 53.916 54.840 -0.180 0.000 0.804 309 L CB 0.577 42.486 42.059 -0.249 0.000 1.181 309 L HN -0.005 nan 8.230 nan 0.000 0.469 310 D N 0.910 121.239 120.400 -0.118 0.000 2.493 310 D HA -0.084 4.555 4.640 -0.000 0.000 0.240 310 D C 0.896 177.132 176.300 -0.107 0.000 1.142 310 D CA -0.165 53.781 54.000 -0.089 0.000 0.872 310 D CB 1.125 41.889 40.800 -0.059 0.000 1.173 310 D HN 0.373 nan 8.370 nan 0.000 0.467 311 L N 5.264 126.436 121.223 -0.084 0.000 2.189 311 L HA -0.243 4.096 4.340 -0.000 0.000 0.214 311 L C 1.479 178.319 176.870 -0.051 0.000 1.097 311 L CA 1.869 56.664 54.840 -0.074 0.000 0.764 311 L CB -0.651 41.381 42.059 -0.044 0.000 0.900 311 L HN 0.466 nan 8.230 nan 0.000 0.436 312 N N -1.050 117.628 118.700 -0.036 0.000 2.300 312 N HA -0.122 4.618 4.740 -0.000 0.000 0.179 312 N C 1.392 176.899 175.510 -0.006 0.000 1.016 312 N CA 1.083 54.126 53.050 -0.011 0.000 0.876 312 N CB -0.144 38.340 38.487 -0.004 0.000 0.979 312 N HN 0.319 nan 8.380 nan 0.000 0.432 313 D N 0.857 121.237 120.400 -0.034 0.000 2.084 313 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 313 D C 1.865 178.152 176.300 -0.023 0.000 0.985 313 D CA 0.955 54.938 54.000 -0.028 0.000 0.826 313 D CB -0.311 40.450 40.800 -0.064 0.000 0.978 313 D HN 0.284 nan 8.370 nan 0.000 0.456 314 Q N 0.124 119.850 119.800 -0.123 0.000 2.062 314 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 314 Q C 2.314 178.393 176.000 0.132 0.000 0.996 314 Q CA 1.353 57.077 55.803 -0.132 0.000 0.859 314 Q CB -0.192 28.381 28.738 -0.276 0.000 0.920 314 Q HN 0.179 nan 8.270 nan 0.000 0.415 315 V N 0.356 120.314 119.914 0.073 0.000 2.490 315 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 315 V C 2.141 178.302 176.094 0.111 0.000 1.061 315 V CA 2.065 64.418 62.300 0.088 0.000 1.064 315 V CB -0.763 31.089 31.823 0.048 0.000 0.670 315 V HN 0.443 nan 8.190 nan 0.000 0.461 316 T N 0.496 115.123 114.554 0.123 0.000 2.777 316 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 316 T C 1.886 176.737 174.700 0.251 0.000 1.040 316 T CA 1.360 63.575 62.100 0.191 0.000 1.141 316 T CB -0.246 68.714 68.868 0.152 0.000 0.868 316 T HN 0.317 nan 8.240 nan 0.000 0.444 317 L N 0.505 121.851 121.223 0.205 0.000 2.046 317 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 317 L C 2.494 179.478 176.870 0.190 0.000 1.077 317 L CA 1.209 56.177 54.840 0.213 0.000 0.747 317 L CB -0.700 41.527 42.059 0.280 0.000 0.896 317 L HN 0.249 nan 8.230 nan 0.000 0.432 318 L N -0.140 121.187 121.223 0.173 0.000 2.056 318 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 318 L C 2.738 179.633 176.870 0.042 0.000 1.078 318 L CA 1.242 56.133 54.840 0.085 0.000 0.749 318 L CB -0.565 41.541 42.059 0.078 0.000 0.901 318 L HN 0.276 nan 8.230 nan 0.000 0.433 319 K N -0.172 120.255 120.400 0.044 0.000 2.160 319 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 319 K C 1.827 178.331 176.600 -0.159 0.000 1.047 319 K CA 1.877 58.114 56.287 -0.082 0.000 0.930 319 K CB -0.044 32.386 32.500 -0.118 0.000 0.720 319 K HN 0.273 nan 8.250 nan 0.000 0.450 320 Y N -1.477 118.845 120.300 0.037 0.000 2.535 320 Y HA 0.208 4.757 4.550 -0.000 0.000 0.266 320 Y C 2.262 178.187 175.900 0.041 0.000 1.088 320 Y CA 0.424 58.553 58.100 0.049 0.000 1.285 320 Y CB 0.192 38.676 38.460 0.040 0.000 1.166 320 Y HN 0.120 nan 8.280 nan 0.000 0.525 321 G N -0.389 108.510 108.800 0.165 0.000 2.408 321 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 321 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 321 G C 1.738 176.647 174.900 0.014 0.000 1.156 321 G CA 0.962 46.108 45.100 0.076 0.000 0.793 321 G HN 0.179 nan 8.290 nan 0.000 0.535 322 V N 0.821 120.714 119.914 -0.036 0.000 2.278 322 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 322 V C 2.511 178.449 176.094 -0.261 0.000 1.062 322 V CA 2.585 64.786 62.300 -0.165 0.000 1.038 322 V CB -0.700 30.973 31.823 -0.250 0.000 0.646 322 V HN 0.512 nan 8.190 nan 0.000 0.447 323 H N -0.450 118.586 119.070 -0.056 0.000 2.395 323 H HA -0.072 4.483 4.556 -0.000 0.000 0.299 323 H C 2.356 177.742 175.328 0.098 0.000 1.070 323 H CA 1.537 57.587 56.048 0.004 0.000 1.356 323 H CB 0.007 29.842 29.762 0.121 0.000 1.401 323 H HN 0.530 nan 8.280 nan 0.000 0.524 324 E N 0.204 120.505 120.200 0.168 0.000 2.153 324 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 324 E C 1.841 178.467 176.600 0.042 0.000 0.988 324 E CA 0.961 57.427 56.400 0.110 0.000 0.811 324 E CB 0.050 29.780 29.700 0.049 0.000 0.746 324 E HN 0.517 nan 8.360 nan 0.000 0.466 325 I N 0.733 121.290 120.570 -0.021 0.000 2.353 325 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 325 I C 2.302 178.339 176.117 -0.135 0.000 1.119 325 I CA 0.773 62.038 61.300 -0.059 0.000 1.417 325 I CB -0.100 37.862 38.000 -0.063 0.000 1.078 325 I HN 0.119 nan 8.210 nan 0.000 0.421 326 I N -0.023 120.403 120.570 -0.241 0.000 2.179 326 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 326 I C 2.248 178.107 176.117 -0.430 0.000 1.088 326 I CA 1.856 62.908 61.300 -0.413 0.000 1.357 326 I CB -0.322 37.291 38.000 -0.646 0.000 1.051 326 I HN 0.173 nan 8.210 nan 0.000 0.409 327 Y N 0.118 120.370 120.300 -0.081 0.000 2.509 327 Y HA -0.146 4.403 4.550 -0.001 0.000 0.293 327 Y C 2.698 178.597 175.900 -0.002 0.000 1.133 327 Y CA 0.928 58.995 58.100 -0.055 0.000 1.283 327 Y CB -0.581 37.822 38.460 -0.094 0.000 1.001 327 Y HN 0.089 nan 8.280 nan 0.000 0.555 328 T N -0.066 114.523 114.554 0.058 0.000 2.770 328 T HA -0.124 4.225 4.350 -0.000 0.000 0.263 328 T C 1.931 176.652 174.700 0.035 0.000 1.039 328 T CA 1.281 63.393 62.100 0.020 0.000 1.142 328 T CB -0.121 68.824 68.868 0.129 0.000 0.868 328 T HN 0.222 nan 8.240 nan 0.000 0.435 329 M N 0.653 120.234 119.600 -0.031 0.000 2.200 329 M HA 0.112 4.592 4.480 -0.000 0.000 0.265 329 M C 2.348 178.613 176.300 -0.058 0.000 1.066 329 M CA 0.960 56.214 55.300 -0.077 0.000 1.127 329 M CB -1.184 31.270 32.600 -0.244 0.000 1.379 329 M HN 0.202 nan 8.290 nan 0.000 0.420 330 L N 1.433 122.605 121.223 -0.085 0.000 2.189 330 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 330 L C 2.499 179.366 176.870 -0.004 0.000 1.097 330 L CA 1.794 56.592 54.840 -0.069 0.000 0.764 330 L CB -0.783 41.216 42.059 -0.100 0.000 0.900 330 L HN 0.223 nan 8.230 nan 0.000 0.436 331 A N -1.294 121.550 122.820 0.041 0.000 1.877 331 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 331 A C 2.364 180.002 177.584 0.089 0.000 1.186 331 A CA 1.975 54.055 52.037 0.071 0.000 0.620 331 A CB -1.047 18.014 19.000 0.102 0.000 0.822 331 A HN 0.530 nan 8.150 nan 0.000 0.443 332 S N 0.115 115.871 115.700 0.093 0.000 2.402 332 S HA -0.128 4.341 4.470 -0.000 0.000 0.233 332 S C 1.346 175.996 174.600 0.082 0.000 1.030 332 S CA 1.508 59.760 58.200 0.086 0.000 1.003 332 S CB -0.468 62.777 63.200 0.074 0.000 0.813 332 S HN 0.528 nan 8.310 nan 0.000 0.477 333 L N 0.228 121.494 121.223 0.071 0.000 2.645 333 L HA 0.310 4.650 4.340 -0.000 0.000 0.234 333 L C 0.177 177.140 176.870 0.155 0.000 1.165 333 L CA 0.065 54.964 54.840 0.099 0.000 0.944 333 L CB -0.623 41.475 42.059 0.064 0.000 1.149 333 L HN 0.254 nan 8.230 nan 0.000 0.446 334 M N 0.291 119.984 119.600 0.155 0.000 2.644 334 M HA 0.402 4.882 4.480 -0.000 0.000 0.304 334 M C -1.025 175.423 176.300 0.247 0.000 1.215 334 M CA -0.610 54.828 55.300 0.230 0.000 0.871 334 M CB 2.444 35.139 32.600 0.159 0.000 1.740 334 M HN 0.034 nan 8.290 nan 0.000 0.464 335 N N -0.832 118.064 118.700 0.326 0.000 2.647 335 N HA 0.369 5.108 4.740 -0.000 0.000 0.266 335 N C -0.215 175.453 175.510 0.262 0.000 1.373 335 N CA -1.145 52.051 53.050 0.244 0.000 0.807 335 N CB 0.825 39.436 38.487 0.208 0.000 1.513 335 N HN 0.671 nan 8.380 nan 0.000 0.505 336 K N -1.115 119.385 120.400 0.166 0.000 2.228 336 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 336 K C -0.097 176.527 176.600 0.040 0.000 1.045 336 K CA 1.797 58.151 56.287 0.112 0.000 0.931 336 K CB -0.247 32.290 32.500 0.062 0.000 0.727 336 K HN 0.512 nan 8.250 nan 0.000 0.458 337 D N 0.464 120.932 120.400 0.114 0.000 2.350 337 D HA 0.136 4.775 4.640 -0.000 0.000 0.213 337 D C 0.697 177.053 176.300 0.093 0.000 1.031 337 D CA 0.937 54.992 54.000 0.092 0.000 0.861 337 D CB 1.007 41.915 40.800 0.180 0.000 0.926 337 D HN 0.493 nan 8.370 nan 0.000 0.520 338 G N -0.319 108.606 108.800 0.208 0.000 2.321 338 G HA2 0.316 4.275 3.960 -0.000 0.000 0.296 338 G HA3 0.316 4.275 3.960 -0.000 0.000 0.296 338 G C -2.089 172.857 174.900 0.076 0.000 1.287 338 G CA -0.344 44.688 45.100 -0.114 0.000 0.846 338 G HN 0.034 nan 8.290 nan 0.000 0.508 339 V N 0.200 119.904 119.914 -0.350 0.000 2.760 339 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 339 V C -0.337 175.751 176.094 -0.009 0.000 1.077 339 V CA -0.867 61.425 62.300 -0.014 0.000 0.910 339 V CB 1.535 33.368 31.823 0.017 0.000 1.008 339 V HN 0.824 nan 8.190 nan 0.000 0.424 340 L N 6.751 128.127 121.223 0.256 0.000 2.452 340 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 340 L C 0.123 177.090 176.870 0.162 0.000 1.188 340 L CA 0.045 55.063 54.840 0.296 0.000 0.821 340 L CB 0.940 43.152 42.059 0.254 0.000 1.102 340 L HN 0.735 nan 8.230 nan 0.000 0.470 341 I N -1.673 119.005 120.570 0.179 0.000 3.191 341 I HA 0.458 4.628 4.170 -0.000 0.000 0.313 341 I C 0.110 176.331 176.117 0.174 0.000 1.193 341 I CA -0.934 60.453 61.300 0.145 0.000 0.968 341 I CB 2.048 40.138 38.000 0.150 0.000 1.262 341 I HN 0.578 nan 8.210 nan 0.000 0.456 342 S N 2.617 118.413 115.700 0.159 0.000 3.572 342 S HA -0.175 4.295 4.470 -0.000 0.000 0.394 342 S C 0.726 175.401 174.600 0.125 0.000 0.923 342 S CA 1.338 59.644 58.200 0.177 0.000 1.291 342 S CB -1.270 62.104 63.200 0.291 0.000 0.914 342 S HN 1.051 nan 8.310 nan 0.000 0.545 343 E N -1.300 118.952 120.200 0.086 0.000 3.253 343 E HA -0.294 4.056 4.350 -0.000 0.000 0.284 343 E C 1.104 177.749 176.600 0.076 0.000 0.958 343 E CA 1.865 58.304 56.400 0.064 0.000 0.917 343 E CB -1.699 28.032 29.700 0.052 0.000 1.466 343 E HN 1.962 nan 8.360 nan 0.000 0.455 344 G N -0.655 108.208 108.800 0.104 0.000 2.211 344 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.201 344 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.201 344 G C 0.881 175.858 174.900 0.128 0.000 0.997 344 G CA 0.463 45.632 45.100 0.114 0.000 0.652 344 G HN 0.341 nan 8.290 nan 0.000 0.500 345 Q N 0.168 120.045 119.800 0.129 0.000 2.119 345 Q HA 0.225 4.565 4.340 -0.000 0.000 0.201 345 Q C 1.748 177.863 176.000 0.192 0.000 0.972 345 Q CA 1.196 57.077 55.803 0.130 0.000 0.847 345 Q CB 0.050 28.848 28.738 0.099 0.000 0.903 345 Q HN 0.628 nan 8.270 nan 0.000 0.433 346 G N -0.583 108.361 108.800 0.240 0.000 2.667 346 G HA2 0.529 4.489 3.960 -0.000 0.000 0.310 346 G HA3 0.529 4.489 3.960 -0.000 0.000 0.310 346 G C -1.647 173.472 174.900 0.366 0.000 1.259 346 G CA -0.479 44.809 45.100 0.314 0.000 1.019 346 G HN 0.114 nan 8.290 nan 0.000 0.496 347 F N -0.136 119.911 119.950 0.162 0.000 2.630 347 F HA 0.580 5.107 4.527 -0.000 0.000 0.325 347 F C -0.737 175.153 175.800 0.150 0.000 1.184 347 F CA -0.910 57.172 58.000 0.137 0.000 1.011 347 F CB 2.054 41.109 39.000 0.091 0.000 1.268 347 F HN 0.403 nan 8.300 nan 0.000 0.480 348 M N 6.108 125.558 119.600 -0.249 0.000 2.149 348 M HA 0.330 4.809 4.480 -0.000 0.000 0.342 348 M C -0.095 176.032 176.300 -0.288 0.000 1.068 348 M CA -0.602 54.641 55.300 -0.095 0.000 0.991 348 M CB 1.434 34.098 32.600 0.107 0.000 1.596 348 M HN 0.799 nan 8.290 nan 0.000 0.439 349 T N 0.864 115.371 114.554 -0.078 0.000 2.903 349 T HA 0.087 4.436 4.350 -0.000 0.000 0.314 349 T C 0.979 175.670 174.700 -0.015 0.000 1.078 349 T CA -0.255 61.821 62.100 -0.041 0.000 1.114 349 T CB 0.828 69.783 68.868 0.146 0.000 0.987 349 T HN 0.907 nan 8.240 nan 0.000 0.548 350 R N 0.708 121.099 120.500 -0.182 0.000 2.152 350 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 350 R C 1.986 178.181 176.300 -0.175 0.000 1.117 350 R CA 1.134 56.964 56.100 -0.450 0.000 0.981 350 R CB -0.068 29.717 30.300 -0.858 0.000 0.870 350 R HN 0.734 nan 8.270 nan 0.000 0.451 351 E N -0.043 120.134 120.200 -0.038 0.000 2.112 351 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 351 E C 1.595 178.266 176.600 0.120 0.000 0.979 351 E CA 0.729 57.151 56.400 0.037 0.000 0.814 351 E CB -0.301 29.439 29.700 0.066 0.000 0.762 351 E HN 0.282 nan 8.360 nan 0.000 0.460 352 F N 1.827 121.801 119.950 0.040 0.000 2.069 352 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 352 F C 2.145 177.986 175.800 0.068 0.000 1.113 352 F CA 1.259 59.293 58.000 0.057 0.000 1.214 352 F CB -0.609 38.428 39.000 0.062 0.000 0.978 352 F HN -0.086 nan 8.300 nan 0.000 0.474 353 L N 0.315 121.513 121.223 -0.041 0.000 2.127 353 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 353 L C 2.448 179.299 176.870 -0.031 0.000 1.089 353 L CA 1.875 56.665 54.840 -0.083 0.000 0.757 353 L CB -0.656 41.506 42.059 0.171 0.000 0.899 353 L HN 0.170 nan 8.230 nan 0.000 0.434 354 K N -0.352 120.049 120.400 0.001 0.000 2.487 354 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 354 K C 1.758 178.354 176.600 -0.007 0.000 1.027 354 K CA 0.906 57.205 56.287 0.019 0.000 1.054 354 K CB 0.246 32.755 32.500 0.014 0.000 0.824 354 K HN 0.330 nan 8.250 nan 0.000 0.510 355 S N -0.258 115.412 115.700 -0.049 0.000 2.497 355 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 355 S C 0.837 175.397 174.600 -0.065 0.000 1.023 355 S CA -0.530 57.648 58.200 -0.037 0.000 0.913 355 S CB -0.205 62.991 63.200 -0.008 0.000 0.800 355 S HN 0.103 nan 8.310 nan 0.000 0.505 356 L N 2.407 123.543 121.223 -0.145 0.000 2.535 356 L HA 0.033 4.373 4.340 -0.000 0.000 0.301 356 L C 0.963 177.847 176.870 0.023 0.000 1.275 356 L CA -0.205 54.566 54.840 -0.116 0.000 0.843 356 L CB 0.135 42.121 42.059 -0.122 0.000 1.094 356 L HN 0.330 nan 8.230 nan 0.000 0.532 357 R N 2.379 122.920 120.500 0.068 0.000 2.474 357 R HA -0.184 4.156 4.340 -0.000 0.000 0.290 357 R C 0.896 177.280 176.300 0.140 0.000 0.918 357 R CA 0.626 56.803 56.100 0.129 0.000 1.130 357 R CB 0.068 30.485 30.300 0.195 0.000 0.881 357 R HN 0.514 nan 8.270 nan 0.000 0.416 358 K N 4.055 124.490 120.400 0.058 0.000 2.528 358 K HA -0.300 4.020 4.320 -0.000 0.000 0.204 358 K C -0.976 175.595 176.600 -0.047 0.000 0.852 358 K CA 3.029 59.316 56.287 0.001 0.000 0.955 358 K CB -0.989 31.502 32.500 -0.016 0.000 1.245 358 K HN 0.799 nan 8.250 nan 0.000 0.546 359 P HA -0.080 nan 4.420 nan 0.000 0.214 359 P C 1.224 178.403 177.300 -0.202 0.000 1.167 359 P CA 1.468 64.403 63.100 -0.274 0.000 0.882 359 P CB -0.133 31.283 31.700 -0.474 0.000 0.777 360 F N 1.206 121.207 119.950 0.086 0.000 2.192 360 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 360 F C 2.434 178.356 175.800 0.202 0.000 1.079 360 F CA 1.527 59.677 58.000 0.249 0.000 1.303 360 F CB -1.790 37.273 39.000 0.105 0.000 1.024 360 F HN -0.004 nan 8.300 nan 0.000 0.494 361 G N -0.957 107.979 108.800 0.226 0.000 3.094 361 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.208 361 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.208 361 G C 0.280 175.234 174.900 0.091 0.000 1.189 361 G CA 0.373 45.548 45.100 0.124 0.000 0.856 361 G HN 0.262 nan 8.290 nan 0.000 0.510 362 D N -1.393 119.051 120.400 0.074 0.000 2.520 362 D HA 0.165 4.804 4.640 -0.000 0.000 0.223 362 D C 1.261 177.531 176.300 -0.051 0.000 1.186 362 D CA -0.438 53.542 54.000 -0.034 0.000 0.821 362 D CB 0.172 40.871 40.800 -0.169 0.000 1.072 362 D HN 0.253 nan 8.370 nan 0.000 0.518 363 F N 0.399 120.417 119.950 0.112 0.000 2.187 363 F HA 0.006 4.533 4.527 -0.001 0.000 0.295 363 F C 2.165 178.059 175.800 0.157 0.000 1.091 363 F CA 0.784 58.880 58.000 0.160 0.000 1.308 363 F CB 0.040 39.208 39.000 0.279 0.000 1.030 363 F HN -0.050 nan 8.300 nan 0.000 0.487 364 M N -0.456 119.358 119.600 0.356 0.000 2.447 364 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 364 M C 1.924 178.412 176.300 0.312 0.000 1.095 364 M CA 0.990 56.453 55.300 0.271 0.000 1.125 364 M CB -0.896 31.888 32.600 0.306 0.000 1.389 364 M HN 0.061 nan 8.290 nan 0.000 0.459 365 E N 0.455 120.846 120.200 0.318 0.000 2.058 365 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 365 E C -0.530 176.218 176.600 0.246 0.000 0.997 365 E CA 1.502 58.100 56.400 0.330 0.000 0.801 365 E CB -1.752 28.053 29.700 0.176 0.000 0.746 365 E HN 0.335 nan 8.360 nan 0.000 0.450 366 P HA -0.147 nan 4.420 nan 0.000 0.218 366 P C 1.201 178.565 177.300 0.108 0.000 1.148 366 P CA 1.460 64.612 63.100 0.088 0.000 0.822 366 P CB 0.025 31.730 31.700 0.008 0.000 0.784 367 K N -1.154 119.290 120.400 0.074 0.000 2.025 367 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 367 K C 2.011 178.654 176.600 0.072 0.000 1.049 367 K CA 1.352 57.670 56.287 0.051 0.000 0.933 367 K CB -1.369 31.101 32.500 -0.050 0.000 0.714 367 K HN 0.208 nan 8.250 nan 0.000 0.438 368 F N 2.534 122.570 119.950 0.143 0.000 2.134 368 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 368 F C 2.512 178.379 175.800 0.111 0.000 1.097 368 F CA 1.216 59.285 58.000 0.115 0.000 1.264 368 F CB -0.402 38.652 39.000 0.090 0.000 1.001 368 F HN 0.068 nan 8.300 nan 0.000 0.479 369 E N -0.434 119.946 120.200 0.301 0.000 2.097 369 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 369 E C 2.183 178.917 176.600 0.223 0.000 1.000 369 E CA 1.542 58.071 56.400 0.216 0.000 0.804 369 E CB -0.728 29.076 29.700 0.172 0.000 0.740 369 E HN 0.443 nan 8.360 nan 0.000 0.454 370 F N 1.013 121.013 119.950 0.084 0.000 2.187 370 F HA 0.040 4.567 4.527 -0.000 0.000 0.295 370 F C 2.203 178.077 175.800 0.124 0.000 1.091 370 F CA 1.141 59.184 58.000 0.072 0.000 1.308 370 F CB -0.440 38.561 39.000 0.002 0.000 1.030 370 F HN -0.054 nan 8.300 nan 0.000 0.487 371 A N 0.297 123.088 122.820 -0.049 0.000 1.908 371 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 371 A C 2.264 179.821 177.584 -0.045 0.000 1.181 371 A CA 2.328 54.300 52.037 -0.107 0.000 0.627 371 A CB -1.448 17.583 19.000 0.052 0.000 0.818 371 A HN 0.288 nan 8.150 nan 0.000 0.445 372 V N 0.098 120.036 119.914 0.040 0.000 2.307 372 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 372 V C 2.474 178.564 176.094 -0.007 0.000 1.045 372 V CA 2.172 64.499 62.300 0.045 0.000 1.024 372 V CB -0.717 31.157 31.823 0.085 0.000 0.651 372 V HN 0.464 nan 8.190 nan 0.000 0.449 373 K N -0.645 119.747 120.400 -0.013 0.000 2.002 373 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 373 K C 2.161 178.713 176.600 -0.081 0.000 1.048 373 K CA 1.802 58.079 56.287 -0.017 0.000 0.930 373 K CB -0.443 32.086 32.500 0.049 0.000 0.714 373 K HN 0.436 nan 8.250 nan 0.000 0.438 374 F N 2.791 122.488 119.950 -0.423 0.000 2.171 374 F HA -0.172 4.355 4.527 0.000 0.000 0.300 374 F C 1.776 177.392 175.800 -0.307 0.000 1.090 374 F CA 1.356 59.047 58.000 -0.514 0.000 1.293 374 F CB -0.166 38.149 39.000 -1.142 0.000 1.013 374 F HN 0.071 nan 8.300 nan 0.000 0.486 375 N N 0.487 119.103 118.700 -0.140 0.000 2.396 375 N HA -0.061 4.678 4.740 -0.000 0.000 0.180 375 N C 1.877 177.293 175.510 -0.156 0.000 1.028 375 N CA 1.008 53.975 53.050 -0.137 0.000 0.893 375 N CB -0.591 37.882 38.487 -0.025 0.000 0.967 375 N HN 0.364 nan 8.380 nan 0.000 0.440 376 A N 0.644 123.382 122.820 -0.136 0.000 2.125 376 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 376 A C 2.120 179.616 177.584 -0.146 0.000 1.156 376 A CA 0.621 52.595 52.037 -0.105 0.000 0.671 376 A CB -0.505 18.453 19.000 -0.070 0.000 0.794 376 A HN 0.228 nan 8.150 nan 0.000 0.459 377 L N -1.165 119.904 121.223 -0.258 0.000 2.291 377 L HA -0.065 4.274 4.340 -0.000 0.000 0.214 377 L C 0.227 176.964 176.870 -0.222 0.000 1.120 377 L CA 0.658 55.323 54.840 -0.293 0.000 0.799 377 L CB -0.591 41.161 42.059 -0.511 0.000 0.925 377 L HN 0.483 nan 8.230 nan 0.000 0.446 378 E N 0.885 120.969 120.200 -0.194 0.000 2.230 378 E HA -0.204 4.146 4.350 -0.000 0.000 0.206 378 E C -0.469 176.105 176.600 -0.043 0.000 1.309 378 E CA -0.018 56.329 56.400 -0.089 0.000 0.697 378 E CB -1.443 28.247 29.700 -0.017 0.000 1.146 378 E HN 0.404 nan 8.360 nan 0.000 0.363 379 L N 0.999 122.118 121.223 -0.174 0.000 2.421 379 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 379 L C 0.712 177.553 176.870 -0.048 0.000 1.122 379 L CA -0.562 54.188 54.840 -0.149 0.000 0.804 379 L CB 0.617 42.484 42.059 -0.319 0.000 1.150 379 L HN 0.196 nan 8.230 nan 0.000 0.457 380 D N -2.017 118.371 120.400 -0.019 0.000 2.423 380 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 380 D C 0.212 176.483 176.300 -0.048 0.000 1.011 380 D CA -0.671 53.322 54.000 -0.012 0.000 0.963 380 D CB 0.923 41.712 40.800 -0.017 0.000 1.349 380 D HN 0.362 nan 8.370 nan 0.000 0.508 381 D N 0.022 120.434 120.400 0.020 0.000 2.191 381 D HA -0.269 4.370 4.640 -0.000 0.000 0.190 381 D C 1.853 177.977 176.300 -0.294 0.000 1.007 381 D CA 2.554 56.574 54.000 0.035 0.000 0.865 381 D CB -0.309 40.753 40.800 0.436 0.000 0.929 381 D HN 0.549 nan 8.370 nan 0.000 0.447 382 S N 0.426 115.864 115.700 -0.437 0.000 2.423 382 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 382 S C 1.473 175.896 174.600 -0.296 0.000 1.014 382 S CA 1.025 58.835 58.200 -0.650 0.000 0.965 382 S CB 0.035 62.688 63.200 -0.912 0.000 0.785 382 S HN 0.115 nan 8.310 nan 0.000 0.495 383 D N 2.034 122.316 120.400 -0.197 0.000 2.110 383 D HA 0.074 4.713 4.640 -0.000 0.000 0.202 383 D C 2.101 178.375 176.300 -0.045 0.000 0.975 383 D CA 1.025 54.968 54.000 -0.095 0.000 0.839 383 D CB -0.497 40.243 40.800 -0.101 0.000 0.996 383 D HN 0.369 nan 8.370 nan 0.000 0.464 384 L N 1.242 122.413 121.223 -0.086 0.000 2.129 384 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 384 L C 2.615 179.447 176.870 -0.062 0.000 1.087 384 L CA 1.151 56.001 54.840 0.018 0.000 0.757 384 L CB -0.493 41.576 42.059 0.017 0.000 0.896 384 L HN -0.027 nan 8.230 nan 0.000 0.434 385 A N 0.542 123.117 122.820 -0.409 0.000 1.877 385 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 385 A C 2.208 179.870 177.584 0.129 0.000 1.186 385 A CA 1.756 53.612 52.037 -0.301 0.000 0.620 385 A CB -0.654 18.147 19.000 -0.333 0.000 0.822 385 A HN 0.396 nan 8.150 nan 0.000 0.443 386 I N -1.999 118.637 120.570 0.110 0.000 2.315 386 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 386 I C 2.384 178.621 176.117 0.201 0.000 1.117 386 I CA 1.383 62.783 61.300 0.166 0.000 1.404 386 I CB -0.444 37.636 38.000 0.134 0.000 1.071 386 I HN 0.413 nan 8.210 nan 0.000 0.419 387 F N 2.043 122.042 119.950 0.082 0.000 2.113 387 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 387 F C 2.208 178.082 175.800 0.123 0.000 1.103 387 F CA 1.526 59.589 58.000 0.106 0.000 1.248 387 F CB -0.295 38.770 39.000 0.109 0.000 0.999 387 F HN -0.149 nan 8.300 nan 0.000 0.475 388 I N 0.659 121.264 120.570 0.057 0.000 2.423 388 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 388 I C 2.532 178.677 176.117 0.046 0.000 1.151 388 I CA 1.365 62.662 61.300 -0.005 0.000 1.421 388 I CB -0.940 37.132 38.000 0.120 0.000 1.079 388 I HN 0.276 nan 8.210 nan 0.000 0.431 389 A N -0.409 122.497 122.820 0.143 0.000 1.873 389 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 389 A C 2.438 180.027 177.584 0.009 0.000 1.186 389 A CA 1.671 53.776 52.037 0.112 0.000 0.616 389 A CB -1.043 18.041 19.000 0.140 0.000 0.823 389 A HN 0.191 nan 8.150 nan 0.000 0.442 390 V N 0.590 120.488 119.914 -0.026 0.000 2.287 390 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 390 V C 2.447 178.478 176.094 -0.106 0.000 1.053 390 V CA 2.164 64.437 62.300 -0.045 0.000 1.027 390 V CB -0.748 31.052 31.823 -0.037 0.000 0.646 390 V HN 0.576 nan 8.190 nan 0.000 0.447 391 I N -0.394 120.034 120.570 -0.237 0.000 2.151 391 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 391 I C 2.283 178.353 176.117 -0.077 0.000 1.080 391 I CA 2.042 63.214 61.300 -0.213 0.000 1.339 391 I CB -0.407 37.406 38.000 -0.311 0.000 1.039 391 I HN 0.265 nan 8.210 nan 0.000 0.409 392 I N 0.219 120.762 120.570 -0.045 0.000 2.179 392 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 392 I C 1.249 177.397 176.117 0.051 0.000 1.088 392 I CA 0.916 62.218 61.300 0.002 0.000 1.357 392 I CB -0.202 37.768 38.000 -0.049 0.000 1.051 392 I HN 0.151 nan 8.210 nan 0.000 0.409 393 L N 1.763 123.014 121.223 0.047 0.000 2.533 393 L HA 0.097 4.437 4.340 -0.000 0.000 0.239 393 L C 1.355 178.248 176.870 0.038 0.000 1.376 393 L CA 0.419 55.303 54.840 0.075 0.000 1.240 393 L CB -0.804 41.304 42.059 0.082 0.000 1.487 393 L HN 0.212 nan 8.230 nan 0.000 0.419 394 S N 0.740 116.456 115.700 0.026 0.000 2.354 394 S HA 0.180 4.649 4.470 -0.000 0.000 0.200 394 S C 1.631 176.231 174.600 0.001 0.000 1.055 394 S CA 1.159 59.360 58.200 0.001 0.000 1.077 394 S CB 0.184 63.375 63.200 -0.016 0.000 0.992 394 S HN 0.743 nan 8.310 nan 0.000 0.423 395 G N 1.393 110.188 108.800 -0.009 0.000 2.541 395 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.201 395 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.201 395 G C 0.349 175.227 174.900 -0.037 0.000 1.026 395 G CA 0.408 45.500 45.100 -0.013 0.000 0.687 395 G HN 0.598 nan 8.290 nan 0.000 0.492 396 D N 1.190 121.560 120.400 -0.050 0.000 2.413 396 D HA 0.136 4.775 4.640 -0.000 0.000 0.237 396 D C 0.363 176.582 176.300 -0.134 0.000 1.171 396 D CA -0.186 53.771 54.000 -0.072 0.000 0.839 396 D CB 0.061 40.826 40.800 -0.058 0.000 0.950 396 D HN 0.211 nan 8.370 nan 0.000 0.499 397 R N 1.484 121.892 120.500 -0.153 0.000 2.390 397 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 397 R C -2.421 173.704 176.300 -0.293 0.000 1.070 397 R CA -2.199 53.717 56.100 -0.307 0.000 1.014 397 R CB -0.092 30.081 30.300 -0.211 0.000 1.007 397 R HN 0.057 nan 8.270 nan 0.000 0.466 398 P HA -0.009 nan 4.420 nan 0.000 0.260 398 P C 0.668 177.934 177.300 -0.056 0.000 1.185 398 P CA 1.036 64.004 63.100 -0.220 0.000 0.763 398 P CB 0.353 31.924 31.700 -0.216 0.000 0.776 399 G N 2.683 111.469 108.800 -0.024 0.000 2.176 399 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 399 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 399 G C 0.159 175.064 174.900 0.008 0.000 0.979 399 G CA -0.509 44.598 45.100 0.012 0.000 0.641 399 G HN 0.482 nan 8.290 nan 0.000 0.530 400 L N 1.063 122.280 121.223 -0.010 0.000 2.667 400 L HA 0.045 4.385 4.340 -0.000 0.000 0.278 400 L C 2.167 179.033 176.870 -0.006 0.000 1.217 400 L CA -0.031 54.806 54.840 -0.006 0.000 0.935 400 L CB 0.348 42.397 42.059 -0.017 0.000 1.193 400 L HN 0.203 nan 8.230 nan 0.000 0.493 401 L N 2.819 124.040 121.223 -0.004 0.000 2.376 401 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 401 L C 0.795 177.658 176.870 -0.012 0.000 1.133 401 L CA 0.681 55.517 54.840 -0.007 0.000 0.816 401 L CB -0.332 41.722 42.059 -0.008 0.000 0.933 401 L HN 0.672 nan 8.230 nan 0.000 0.449 402 N N -0.896 117.795 118.700 -0.015 0.000 2.732 402 N HA 0.113 4.853 4.740 -0.000 0.000 0.247 402 N C 0.325 175.827 175.510 -0.014 0.000 1.305 402 N CA -0.029 53.012 53.050 -0.016 0.000 0.762 402 N CB 1.408 39.882 38.487 -0.021 0.000 1.361 402 N HN -0.284 nan 8.380 nan 0.000 0.545 403 V N 2.332 122.239 119.914 -0.011 0.000 2.407 403 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 403 V C 2.509 178.601 176.094 -0.004 0.000 1.055 403 V CA 1.267 63.561 62.300 -0.009 0.000 1.049 403 V CB -0.209 31.608 31.823 -0.010 0.000 0.662 403 V HN 0.507 nan 8.190 nan 0.000 0.455 404 K N 0.396 120.793 120.400 -0.005 0.000 2.000 404 K HA -0.182 4.137 4.320 -0.000 0.000 0.218 404 K C 0.254 176.855 176.600 0.001 0.000 1.053 404 K CA 2.614 58.900 56.287 -0.001 0.000 0.946 404 K CB -1.768 30.730 32.500 -0.003 0.000 0.723 404 K HN 0.406 nan 8.250 nan 0.000 0.446 405 P HA -0.157 nan 4.420 nan 0.000 0.215 405 P C 1.843 179.147 177.300 0.006 0.000 1.153 405 P CA 1.468 64.567 63.100 -0.003 0.000 0.853 405 P CB -0.171 31.520 31.700 -0.016 0.000 0.788 406 I N 0.020 120.594 120.570 0.006 0.000 2.208 406 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 406 I C 2.719 178.853 176.117 0.029 0.000 1.097 406 I CA 1.675 62.989 61.300 0.023 0.000 1.363 406 I CB -0.635 37.377 38.000 0.019 0.000 1.051 406 I HN -0.002 nan 8.210 nan 0.000 0.413 407 E N 0.578 120.790 120.200 0.020 0.000 2.072 407 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 407 E C 1.694 178.310 176.600 0.027 0.000 0.985 407 E CA 1.194 57.607 56.400 0.022 0.000 0.801 407 E CB 0.072 29.781 29.700 0.015 0.000 0.750 407 E HN 0.407 nan 8.360 nan 0.000 0.452 408 D N 0.270 120.683 120.400 0.023 0.000 2.221 408 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 408 D C 1.846 178.166 176.300 0.033 0.000 0.982 408 D CA 0.858 54.872 54.000 0.024 0.000 0.857 408 D CB -0.032 40.778 40.800 0.017 0.000 0.934 408 D HN 0.275 nan 8.370 nan 0.000 0.475 409 I N 0.299 120.892 120.570 0.038 0.000 2.235 409 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 409 I C 2.599 178.750 176.117 0.057 0.000 1.085 409 I CA 0.684 62.014 61.300 0.050 0.000 1.378 409 I CB -0.236 37.801 38.000 0.063 0.000 1.076 409 I HN -0.071 nan 8.210 nan 0.000 0.415 410 Q N 0.924 120.757 119.800 0.055 0.000 2.096 410 Q HA -0.317 4.023 4.340 -0.000 0.000 0.204 410 Q C 1.769 177.809 176.000 0.067 0.000 0.982 410 Q CA 2.400 58.237 55.803 0.058 0.000 0.850 410 Q CB -0.094 28.671 28.738 0.046 0.000 0.901 410 Q HN 0.450 nan 8.270 nan 0.000 0.422 411 D N -0.072 120.363 120.400 0.059 0.000 2.116 411 D HA -0.224 4.415 4.640 -0.000 0.000 0.193 411 D C 1.653 177.993 176.300 0.067 0.000 0.998 411 D CA 1.757 55.795 54.000 0.063 0.000 0.836 411 D CB -0.304 40.524 40.800 0.047 0.000 0.951 411 D HN 0.224 nan 8.370 nan 0.000 0.449 412 N N -0.775 117.959 118.700 0.057 0.000 2.142 412 N HA -0.061 4.678 4.740 -0.000 0.000 0.186 412 N C 1.884 177.434 175.510 0.066 0.000 1.023 412 N CA 0.917 53.998 53.050 0.053 0.000 0.852 412 N CB -0.225 38.289 38.487 0.046 0.000 0.998 412 N HN 0.269 nan 8.380 nan 0.000 0.424 413 L N -0.025 121.245 121.223 0.078 0.000 2.046 413 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 413 L C 2.185 179.128 176.870 0.122 0.000 1.077 413 L CA 0.828 55.725 54.840 0.095 0.000 0.747 413 L CB -0.502 41.611 42.059 0.090 0.000 0.896 413 L HN 0.203 nan 8.230 nan 0.000 0.432 414 L N -0.811 120.498 121.223 0.143 0.000 2.083 414 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 414 L C 2.738 179.709 176.870 0.167 0.000 1.083 414 L CA 1.263 56.244 54.840 0.236 0.000 0.752 414 L CB -0.453 41.755 42.059 0.249 0.000 0.899 414 L HN 0.344 nan 8.230 nan 0.000 0.433 415 Q N -0.585 119.264 119.800 0.082 0.000 2.079 415 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 415 Q C 2.369 178.353 176.000 -0.026 0.000 0.974 415 Q CA 1.569 57.372 55.803 0.001 0.000 0.840 415 Q CB -0.091 28.655 28.738 0.013 0.000 0.898 415 Q HN 0.577 nan 8.270 nan 0.000 0.430 416 A N 0.441 123.275 122.820 0.025 0.000 1.898 416 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 416 A C 1.937 179.533 177.584 0.019 0.000 1.181 416 A CA 1.031 53.083 52.037 0.026 0.000 0.620 416 A CB -0.577 18.460 19.000 0.062 0.000 0.819 416 A HN 0.399 nan 8.150 nan 0.000 0.442 417 L N 0.090 121.354 121.223 0.068 0.000 2.056 417 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 417 L C 2.263 179.114 176.870 -0.033 0.000 1.078 417 L CA 2.605 57.512 54.840 0.111 0.000 0.749 417 L CB -0.566 41.671 42.059 0.296 0.000 0.901 417 L HN 0.611 nan 8.230 nan 0.000 0.433 418 E N -0.930 119.085 120.200 -0.307 0.000 2.077 418 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 418 E C 2.162 178.549 176.600 -0.354 0.000 0.989 418 E CA 1.396 57.320 56.400 -0.792 0.000 0.800 418 E CB -0.210 28.835 29.700 -1.091 0.000 0.746 418 E HN 0.398 nan 8.360 nan 0.000 0.452 419 L N 1.164 122.264 121.223 -0.204 0.000 2.093 419 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 419 L C 2.411 179.238 176.870 -0.071 0.000 1.085 419 L CA 1.915 56.686 54.840 -0.115 0.000 0.755 419 L CB -0.745 41.272 42.059 -0.071 0.000 0.904 419 L HN 0.188 nan 8.230 nan 0.000 0.435 420 Q N -0.453 119.316 119.800 -0.051 0.000 2.020 420 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 420 Q C 2.146 178.141 176.000 -0.007 0.000 0.982 420 Q CA 2.106 57.896 55.803 -0.022 0.000 0.838 420 Q CB -0.528 28.205 28.738 -0.009 0.000 0.899 420 Q HN 0.568 nan 8.270 nan 0.000 0.423 421 L N -0.074 121.135 121.223 -0.024 0.000 2.012 421 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 421 L C 2.378 179.260 176.870 0.020 0.000 1.073 421 L CA 1.565 56.395 54.840 -0.017 0.000 0.748 421 L CB -0.407 41.635 42.059 -0.028 0.000 0.891 421 L HN 0.165 nan 8.230 nan 0.000 0.431 422 K N 0.143 120.527 120.400 -0.027 0.000 2.097 422 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 422 K C 1.997 178.601 176.600 0.007 0.000 1.050 422 K CA 1.075 57.355 56.287 -0.012 0.000 0.938 422 K CB -0.241 32.230 32.500 -0.049 0.000 0.718 422 K HN 0.162 nan 8.250 nan 0.000 0.442 423 L N 0.229 121.450 121.223 -0.003 0.000 2.141 423 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 423 L C 1.851 178.722 176.870 0.003 0.000 1.094 423 L CA 1.025 55.862 54.840 -0.005 0.000 0.763 423 L CB -0.278 41.772 42.059 -0.014 0.000 0.908 423 L HN 0.230 nan 8.230 nan 0.000 0.437 424 N N -1.080 117.649 118.700 0.049 0.000 2.409 424 N HA -0.067 4.673 4.740 -0.000 0.000 0.174 424 N C 0.160 175.657 175.510 -0.021 0.000 1.037 424 N CA 0.709 53.788 53.050 0.047 0.000 0.898 424 N CB 0.290 38.868 38.487 0.152 0.000 1.010 424 N HN 0.265 nan 8.380 nan 0.000 0.445 425 H N -1.525 117.516 119.070 -0.049 0.000 2.439 425 H HA 0.335 4.891 4.556 -0.001 0.000 0.230 425 H C -1.936 173.371 175.328 -0.034 0.000 1.420 425 H CA -1.622 54.400 56.048 -0.044 0.000 1.305 425 H CB 1.306 31.039 29.762 -0.049 0.000 1.667 425 H HN 0.167 nan 8.280 nan 0.000 0.515 426 P HA -0.216 nan 4.420 nan 0.000 0.216 426 P C 1.735 179.048 177.300 0.022 0.000 1.150 426 P CA 1.241 64.354 63.100 0.022 0.000 0.843 426 P CB 0.501 32.199 31.700 -0.003 0.000 0.787 427 E N -0.266 119.944 120.200 0.017 0.000 2.478 427 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 427 E C 0.225 176.841 176.600 0.028 0.000 1.046 427 E CA 0.644 57.051 56.400 0.012 0.000 0.870 427 E CB -0.593 29.104 29.700 -0.005 0.000 0.818 427 E HN 0.016 nan 8.360 nan 0.000 0.527 428 S N 1.645 117.379 115.700 0.057 0.000 2.466 428 S HA 0.225 4.695 4.470 -0.000 0.000 0.313 428 S C -0.353 174.267 174.600 0.034 0.000 1.078 428 S CA -0.443 57.789 58.200 0.053 0.000 1.115 428 S CB -0.056 63.201 63.200 0.095 0.000 1.006 428 S HN 0.299 nan 8.310 nan 0.000 0.487 429 S N 4.556 120.269 115.700 0.022 0.000 2.531 429 S HA 0.236 4.706 4.470 -0.000 0.000 0.279 429 S C 0.319 174.934 174.600 0.026 0.000 1.305 429 S CA -0.502 57.712 58.200 0.023 0.000 1.058 429 S CB 0.671 63.882 63.200 0.018 0.000 0.899 429 S HN 0.732 nan 8.310 nan 0.000 0.493 430 Q N -0.402 119.425 119.800 0.045 0.000 2.481 430 Q HA -0.190 4.150 4.340 -0.000 0.000 0.272 430 Q C 0.497 176.527 176.000 0.050 0.000 1.157 430 Q CA 0.605 56.446 55.803 0.063 0.000 0.935 430 Q CB -1.978 26.786 28.738 0.043 0.000 1.338 430 Q HN 0.845 nan 8.270 nan 0.000 0.494 431 L N -0.904 120.342 121.223 0.038 0.000 2.201 431 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 431 L C 1.767 178.656 176.870 0.032 0.000 1.105 431 L CA 1.720 56.548 54.840 -0.020 0.000 0.775 431 L CB -0.368 41.635 42.059 -0.093 0.000 0.913 431 L HN 0.338 nan 8.230 nan 0.000 0.440 432 F N 0.436 120.349 119.950 -0.062 0.000 2.075 432 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 432 F C 2.308 178.107 175.800 -0.001 0.000 1.113 432 F CA 1.581 59.563 58.000 -0.030 0.000 1.218 432 F CB -0.865 38.130 39.000 -0.008 0.000 0.984 432 F HN 0.123 nan 8.300 nan 0.000 0.472 433 A N 0.308 123.084 122.820 -0.073 0.000 1.898 433 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 433 A C 2.266 179.786 177.584 -0.106 0.000 1.181 433 A CA 1.577 53.516 52.037 -0.163 0.000 0.620 433 A CB -0.680 18.296 19.000 -0.039 0.000 0.819 433 A HN 0.436 nan 8.150 nan 0.000 0.442 434 K N -0.869 119.499 120.400 -0.055 0.000 2.152 434 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 434 K C 1.836 178.405 176.600 -0.052 0.000 1.048 434 K CA 1.316 57.577 56.287 -0.043 0.000 0.933 434 K CB -0.317 32.156 32.500 -0.046 0.000 0.721 434 K HN 0.421 nan 8.250 nan 0.000 0.447 435 L N 1.264 122.432 121.223 -0.093 0.000 2.072 435 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 435 L C 1.867 178.744 176.870 0.013 0.000 1.079 435 L CA 1.356 56.130 54.840 -0.110 0.000 0.752 435 L CB -0.344 41.611 42.059 -0.172 0.000 0.906 435 L HN 0.072 nan 8.230 nan 0.000 0.436 436 L N -0.763 120.430 121.223 -0.050 0.000 2.046 436 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 436 L C 2.610 179.510 176.870 0.051 0.000 1.077 436 L CA 1.449 56.288 54.840 -0.002 0.000 0.747 436 L CB -0.783 41.160 42.059 -0.192 0.000 0.896 436 L HN 0.394 nan 8.230 nan 0.000 0.432 437 Q N -0.131 119.681 119.800 0.019 0.000 2.234 437 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 437 Q C 2.058 178.118 176.000 0.101 0.000 0.980 437 Q CA 0.897 56.726 55.803 0.043 0.000 0.869 437 Q CB -0.114 28.640 28.738 0.027 0.000 0.912 437 Q HN 0.365 nan 8.270 nan 0.000 0.436 438 K N 0.653 121.150 120.400 0.163 0.000 2.211 438 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 438 K C 1.782 178.521 176.600 0.233 0.000 1.050 438 K CA 0.814 57.270 56.287 0.281 0.000 0.945 438 K CB -0.128 32.639 32.500 0.444 0.000 0.732 438 K HN 0.351 nan 8.250 nan 0.000 0.451 439 M N 0.704 120.437 119.600 0.221 0.000 2.530 439 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 439 M C 1.985 178.308 176.300 0.038 0.000 1.067 439 M CA 1.682 57.073 55.300 0.152 0.000 1.071 439 M CB -0.556 32.126 32.600 0.135 0.000 1.405 439 M HN 0.208 nan 8.290 nan 0.000 0.478 440 T N -3.222 111.352 114.554 0.034 0.000 2.978 440 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 440 T C 1.076 175.746 174.700 -0.051 0.000 1.063 440 T CA 1.258 63.356 62.100 -0.003 0.000 1.140 440 T CB -0.244 68.632 68.868 0.012 0.000 0.886 440 T HN 0.243 nan 8.240 nan 0.000 0.470 441 D N 1.356 121.717 120.400 -0.065 0.000 2.218 441 D HA 0.054 4.693 4.640 -0.000 0.000 0.204 441 D C 1.989 178.062 176.300 -0.378 0.000 0.976 441 D CA 0.719 54.619 54.000 -0.166 0.000 0.853 441 D CB -0.287 40.458 40.800 -0.093 0.000 0.939 441 D HN 0.374 nan 8.370 nan 0.000 0.481 442 L N 0.226 121.215 121.223 -0.391 0.000 2.005 442 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 442 L C 2.479 179.233 176.870 -0.193 0.000 1.072 442 L CA 0.837 55.451 54.840 -0.377 0.000 0.744 442 L CB -0.331 41.588 42.059 -0.232 0.000 0.895 442 L HN -0.030 nan 8.230 nan 0.000 0.433 443 R N 0.232 120.671 120.500 -0.103 0.000 2.103 443 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 443 R C 2.120 178.381 176.300 -0.064 0.000 1.142 443 R CA 1.689 57.762 56.100 -0.045 0.000 0.960 443 R CB -0.776 29.511 30.300 -0.022 0.000 0.858 443 R HN 0.536 nan 8.270 nan 0.000 0.439 444 Q N 0.139 119.882 119.800 -0.095 0.000 2.119 444 Q HA -0.094 4.245 4.340 -0.000 0.000 0.201 444 Q C 1.862 177.785 176.000 -0.129 0.000 0.972 444 Q CA 0.954 56.702 55.803 -0.091 0.000 0.847 444 Q CB 0.162 28.852 28.738 -0.079 0.000 0.903 444 Q HN 0.151 nan 8.270 nan 0.000 0.433 445 I N 0.302 120.744 120.570 -0.214 0.000 2.202 445 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 445 I C 2.429 178.387 176.117 -0.265 0.000 1.091 445 I CA 0.747 61.868 61.300 -0.299 0.000 1.368 445 I CB -1.433 36.266 38.000 -0.502 0.000 1.058 445 I HN 0.111 nan 8.210 nan 0.000 0.410 446 V N 1.040 120.834 119.914 -0.200 0.000 2.219 446 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 446 V C 2.617 178.721 176.094 0.015 0.000 1.053 446 V CA 2.703 64.974 62.300 -0.049 0.000 1.009 446 V CB -1.416 30.438 31.823 0.052 0.000 0.636 446 V HN 0.411 nan 8.190 nan 0.000 0.445 447 T N -0.380 114.173 114.554 -0.002 0.000 2.665 447 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 447 T C 1.886 176.568 174.700 -0.030 0.000 1.035 447 T CA 2.084 64.183 62.100 -0.002 0.000 1.151 447 T CB -0.370 68.492 68.868 -0.010 0.000 0.862 447 T HN 0.746 nan 8.240 nan 0.000 0.438 448 E N 0.024 120.193 120.200 -0.050 0.000 2.085 448 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 448 E C 2.058 178.616 176.600 -0.070 0.000 0.994 448 E CA 1.592 57.949 56.400 -0.072 0.000 0.801 448 E CB -0.201 29.450 29.700 -0.081 0.000 0.743 448 E HN 0.703 nan 8.360 nan 0.000 0.453 449 H N 0.036 119.038 119.070 -0.113 0.000 2.293 449 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 449 H C 2.005 177.300 175.328 -0.056 0.000 1.082 449 H CA 2.291 58.321 56.048 -0.032 0.000 1.308 449 H CB -0.365 29.383 29.762 -0.023 0.000 1.375 449 H HN 0.068 nan 8.280 nan 0.000 0.495 450 V N 0.833 120.662 119.914 -0.141 0.000 2.392 450 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 450 V C 2.306 178.272 176.094 -0.214 0.000 1.059 450 V CA 2.145 64.286 62.300 -0.265 0.000 1.051 450 V CB -0.560 31.204 31.823 -0.098 0.000 0.658 450 V HN 0.584 nan 8.190 nan 0.000 0.455 451 Q N -0.778 118.932 119.800 -0.150 0.000 2.431 451 Q HA 0.016 4.355 4.340 -0.000 0.000 0.210 451 Q C 1.487 177.373 176.000 -0.190 0.000 0.958 451 Q CA 0.748 56.468 55.803 -0.139 0.000 0.957 451 Q CB 0.201 28.877 28.738 -0.104 0.000 1.007 451 Q HN 0.650 nan 8.270 nan 0.000 0.511 452 L N -1.144 119.931 121.223 -0.248 0.000 2.854 452 L HA 0.026 4.365 4.340 -0.000 0.000 0.249 452 L C 1.468 178.221 176.870 -0.195 0.000 1.091 452 L CA 0.068 54.697 54.840 -0.352 0.000 0.935 452 L CB 0.261 41.951 42.059 -0.615 0.000 1.367 452 L HN 0.153 nan 8.230 nan 0.000 0.524 453 L N 0.288 121.405 121.223 -0.176 0.000 1.988 453 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 453 L C 2.567 179.371 176.870 -0.110 0.000 1.071 453 L CA 1.920 56.681 54.840 -0.130 0.000 0.744 453 L CB -0.724 41.079 42.059 -0.426 0.000 0.893 453 L HN 0.251 nan 8.230 nan 0.000 0.433 454 Q N -0.809 118.906 119.800 -0.142 0.000 2.118 454 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 454 Q C 2.210 178.153 176.000 -0.096 0.000 0.998 454 Q CA 2.127 57.869 55.803 -0.101 0.000 0.872 454 Q CB -0.968 27.714 28.738 -0.093 0.000 0.925 454 Q HN 0.416 nan 8.270 nan 0.000 0.414 455 V N 1.567 121.408 119.914 -0.123 0.000 2.380 455 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 455 V C 2.268 178.278 176.094 -0.139 0.000 1.063 455 V CA 1.435 63.654 62.300 -0.135 0.000 1.055 455 V CB -0.548 31.168 31.823 -0.179 0.000 0.657 455 V HN 0.308 nan 8.190 nan 0.000 0.455 456 I N -0.001 120.482 120.570 -0.145 0.000 2.676 456 I HA -0.128 4.042 4.170 -0.000 0.000 0.259 456 I C 2.061 178.121 176.117 -0.094 0.000 1.194 456 I CA 1.157 62.351 61.300 -0.177 0.000 1.473 456 I CB -1.228 36.626 38.000 -0.244 0.000 1.096 456 I HN 0.355 nan 8.210 nan 0.000 0.443 457 K N 1.483 121.846 120.400 -0.062 0.000 2.668 457 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 457 K C 1.125 177.707 176.600 -0.029 0.000 1.016 457 K CA 0.522 56.792 56.287 -0.028 0.000 1.131 457 K CB 0.143 32.630 32.500 -0.022 0.000 0.891 457 K HN 0.299 nan 8.250 nan 0.000 0.499 458 K N -2.531 117.844 120.400 -0.043 0.000 2.826 458 K HA -0.031 4.288 4.320 -0.000 0.000 0.195 458 K C 1.702 178.281 176.600 -0.035 0.000 1.516 458 K CA 0.536 56.801 56.287 -0.036 0.000 1.213 458 K CB 0.130 32.602 32.500 -0.046 0.000 1.762 458 K HN 0.037 nan 8.250 nan 0.000 0.583 459 T N 1.192 115.713 114.554 -0.054 0.000 2.821 459 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 459 T C 0.244 174.935 174.700 -0.015 0.000 1.046 459 T CA 1.154 63.227 62.100 -0.046 0.000 1.139 459 T CB 0.050 68.868 68.868 -0.083 0.000 0.871 459 T HN -0.032 nan 8.240 nan 0.000 0.454 460 E N 2.159 122.352 120.200 -0.012 0.000 2.376 460 E HA 0.226 4.576 4.350 -0.000 0.000 0.236 460 E C 0.853 177.465 176.600 0.020 0.000 0.962 460 E CA -0.110 56.304 56.400 0.024 0.000 0.768 460 E CB 0.947 30.685 29.700 0.064 0.000 1.236 460 E HN 0.576 nan 8.360 nan 0.000 0.431 461 T N -1.946 112.618 114.554 0.016 0.000 3.085 461 T HA -0.097 4.252 4.350 -0.000 0.000 0.263 461 T C 0.817 175.532 174.700 0.026 0.000 1.127 461 T CA 0.579 62.689 62.100 0.017 0.000 1.103 461 T CB 0.044 68.918 68.868 0.010 0.000 0.921 461 T HN 0.194 nan 8.240 nan 0.000 0.510 462 D N -0.053 120.366 120.400 0.031 0.000 2.366 462 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 462 D C 0.888 177.217 176.300 0.049 0.000 1.022 462 D CA -0.233 53.788 54.000 0.035 0.000 0.868 462 D CB -0.205 40.612 40.800 0.028 0.000 0.953 462 D HN 0.411 nan 8.370 nan 0.000 0.514 463 M N 1.594 121.231 119.600 0.061 0.000 2.247 463 M HA 0.241 4.721 4.480 -0.000 0.000 0.326 463 M C -0.517 175.846 176.300 0.105 0.000 1.134 463 M CA -0.147 55.208 55.300 0.091 0.000 1.136 463 M CB 1.111 33.775 32.600 0.106 0.000 1.454 463 M HN -0.030 nan 8.290 nan 0.000 0.467 464 S N 3.865 119.649 115.700 0.140 0.000 2.599 464 S HA 0.707 5.177 4.470 -0.000 0.000 0.294 464 S C -0.937 173.768 174.600 0.175 0.000 1.094 464 S CA -1.150 57.128 58.200 0.131 0.000 0.931 464 S CB 1.564 64.823 63.200 0.099 0.000 1.093 464 S HN 0.661 nan 8.310 nan 0.000 0.488 465 L N 2.313 123.623 121.223 0.144 0.000 2.325 465 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 465 L C 0.465 177.412 176.870 0.128 0.000 1.023 465 L CA -0.535 54.404 54.840 0.166 0.000 0.811 465 L CB 1.394 43.550 42.059 0.163 0.000 1.249 465 L HN 0.862 nan 8.230 nan 0.000 0.431 466 H N 3.811 122.895 119.070 0.024 0.000 2.848 466 H HA 0.037 4.593 4.556 -0.000 0.000 0.341 466 H C -1.678 173.638 175.328 -0.020 0.000 1.060 466 H CA -0.808 55.208 56.048 -0.053 0.000 1.444 466 H CB 1.816 31.464 29.762 -0.190 0.000 1.446 466 H HN 0.332 nan 8.280 nan 0.000 0.583 467 P HA -0.251 nan 4.420 nan 0.000 0.213 467 P C 2.024 179.365 177.300 0.069 0.000 1.176 467 P CA 0.719 63.832 63.100 0.022 0.000 0.919 467 P CB 0.199 31.883 31.700 -0.026 0.000 0.791 468 L N -0.484 120.804 121.223 0.108 0.000 1.980 468 L HA -0.235 4.104 4.340 -0.000 0.000 0.232 468 L C 2.126 179.001 176.870 0.009 0.000 1.092 468 L CA 2.297 57.165 54.840 0.048 0.000 0.808 468 L CB -1.719 40.359 42.059 0.032 0.000 0.908 468 L HN -0.033 nan 8.230 nan 0.000 0.442 469 L N 0.209 121.441 121.223 0.015 0.000 2.230 469 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 469 L C 2.838 179.753 176.870 0.075 0.000 1.090 469 L CA 1.857 56.698 54.840 0.000 0.000 0.771 469 L CB -0.688 41.428 42.059 0.095 0.000 0.892 469 L HN 0.516 nan 8.230 nan 0.000 0.438 470 Q N -1.773 118.095 119.800 0.112 0.000 2.123 470 Q HA -0.170 4.169 4.340 -0.000 0.000 0.196 470 Q C 1.878 177.919 176.000 0.068 0.000 0.958 470 Q CA 0.968 56.856 55.803 0.142 0.000 0.841 470 Q CB -0.051 28.751 28.738 0.107 0.000 0.915 470 Q HN 0.329 nan 8.270 nan 0.000 0.455 471 E N 0.684 120.895 120.200 0.018 0.000 2.472 471 E HA -0.132 4.217 4.350 -0.000 0.000 0.200 471 E C 1.147 177.708 176.600 -0.065 0.000 1.046 471 E CA 0.574 56.967 56.400 -0.012 0.000 0.871 471 E CB 0.097 29.790 29.700 -0.012 0.000 0.806 471 E HN 0.194 nan 8.360 nan 0.000 0.533 472 I N -0.677 119.822 120.570 -0.118 0.000 2.364 472 I HA -0.113 4.057 4.170 -0.000 0.000 0.241 472 I C 1.274 177.258 176.117 -0.222 0.000 1.082 472 I CA 0.831 61.996 61.300 -0.226 0.000 1.401 472 I CB -0.682 37.123 38.000 -0.324 0.000 1.126 472 I HN 0.109 nan 8.210 nan 0.000 0.429 473 Y N 1.016 121.293 120.300 -0.038 0.000 2.421 473 Y HA -0.055 4.494 4.550 -0.000 0.000 0.292 473 Y C 1.325 177.189 175.900 -0.060 0.000 1.136 473 Y CA 0.206 58.269 58.100 -0.063 0.000 1.255 473 Y CB -0.865 37.576 38.460 -0.032 0.000 0.991 473 Y HN 0.030 nan 8.280 nan 0.000 0.552 474 K N 1.748 122.197 120.400 0.082 0.000 2.466 474 K HA -0.142 4.178 4.320 -0.000 0.000 0.278 474 K C -0.142 176.468 176.600 0.018 0.000 1.048 474 K CA 0.679 56.992 56.287 0.045 0.000 1.088 474 K CB -0.052 32.463 32.500 0.025 0.000 0.884 474 K HN 0.280 nan 8.250 nan 0.000 0.478 475 D N 1.205 121.627 120.400 0.037 0.000 3.079 475 D HA -0.220 4.420 4.640 -0.000 0.000 0.214 475 D C 0.077 176.416 176.300 0.066 0.000 1.145 475 D CA 0.726 54.755 54.000 0.049 0.000 0.958 475 D CB -0.770 40.063 40.800 0.054 0.000 1.117 475 D HN 0.339 nan 8.370 nan 0.000 0.416 476 L N 0.000 121.250 121.223 0.045 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.877 54.840 0.062 0.000 0.813 476 L CB 0.000 42.106 42.059 0.079 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502