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 2zk2_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 -0.007 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N 0.599 121.818 121.223 -0.006 0.000 2.848 204 L HA 0.432 4.772 4.340 -0.001 0.000 0.286 204 L C 0.624 177.491 176.870 -0.005 0.000 1.150 204 L CA 1.391 56.227 54.840 -0.006 0.000 0.958 204 L CB -2.300 39.757 42.059 -0.004 0.000 1.322 204 L HN 2.069 nan 8.230 nan 0.000 0.469 205 N N 2.611 121.308 118.700 -0.006 0.000 2.495 205 N HA 0.760 5.499 4.740 -0.001 0.000 0.280 205 N C -0.364 175.144 175.510 -0.003 0.000 1.168 205 N CA -0.738 52.309 53.050 -0.005 0.000 0.978 205 N CB 0.359 38.842 38.487 -0.006 0.000 1.191 205 N HN 0.824 nan 8.380 nan 0.000 0.497 206 P HA -0.163 nan 4.420 nan 0.000 0.218 206 P C 1.224 178.524 177.300 -0.000 0.000 1.149 206 P CA 1.803 64.903 63.100 -0.001 0.000 0.817 206 P CB -0.211 31.489 31.700 -0.000 0.000 0.785 207 E N 0.138 120.337 120.200 -0.002 0.000 2.072 207 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 207 E C 2.158 178.757 176.600 -0.002 0.000 0.982 207 E CA 2.054 58.453 56.400 -0.002 0.000 0.803 207 E CB -0.995 28.703 29.700 -0.003 0.000 0.755 207 E HN 0.495 nan 8.360 nan 0.000 0.453 208 S N 1.644 117.340 115.700 -0.005 0.000 2.447 208 S HA 0.079 4.549 4.470 -0.001 0.000 0.233 208 S C 2.264 176.863 174.600 -0.001 0.000 1.006 208 S CA 0.688 58.884 58.200 -0.008 0.000 0.957 208 S CB -0.202 62.990 63.200 -0.013 0.000 0.773 208 S HN 0.411 nan 8.310 nan 0.000 0.507 209 A N 2.593 125.413 122.820 0.001 0.000 1.902 209 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 209 A C 1.988 179.577 177.584 0.009 0.000 1.181 209 A CA 1.711 53.751 52.037 0.005 0.000 0.623 209 A CB -0.754 18.249 19.000 0.004 0.000 0.818 209 A HN 0.418 nan 8.150 nan 0.000 0.443 210 D N -0.162 120.242 120.400 0.007 0.000 2.178 210 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 210 D C 1.892 178.201 176.300 0.015 0.000 0.974 210 D CA 0.829 54.834 54.000 0.009 0.000 0.841 210 D CB -0.184 40.619 40.800 0.005 0.000 0.953 210 D HN 0.464 nan 8.370 nan 0.000 0.478 211 L N 0.303 121.534 121.223 0.013 0.000 2.217 211 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 211 L C 2.388 179.274 176.870 0.028 0.000 1.107 211 L CA 0.549 55.400 54.840 0.018 0.000 0.783 211 L CB -0.066 41.995 42.059 0.004 0.000 0.919 211 L HN -0.125 nan 8.230 nan 0.000 0.442 212 R N 0.270 120.785 120.500 0.024 0.000 2.093 212 R HA 0.046 4.385 4.340 -0.001 0.000 0.224 212 R C 2.314 178.646 176.300 0.054 0.000 1.101 212 R CA 1.235 57.353 56.100 0.031 0.000 0.979 212 R CB -0.743 29.569 30.300 0.020 0.000 0.877 212 R HN 0.280 nan 8.270 nan 0.000 0.441 213 A N 1.318 124.169 122.820 0.051 0.000 1.933 213 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 213 A C 2.144 179.789 177.584 0.102 0.000 1.175 213 A CA 1.054 53.132 52.037 0.067 0.000 0.628 213 A CB -0.468 18.556 19.000 0.041 0.000 0.814 213 A HN 0.215 nan 8.150 nan 0.000 0.444 214 L N -0.276 120.998 121.223 0.084 0.000 2.083 214 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 214 L C 2.556 179.528 176.870 0.170 0.000 1.083 214 L CA 2.134 57.043 54.840 0.115 0.000 0.752 214 L CB -0.762 41.343 42.059 0.076 0.000 0.899 214 L HN 0.322 nan 8.230 nan 0.000 0.433 215 A N -0.532 122.365 122.820 0.128 0.000 1.873 215 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 215 A C 2.334 180.021 177.584 0.173 0.000 1.186 215 A CA 1.819 53.933 52.037 0.129 0.000 0.616 215 A CB -0.482 18.562 19.000 0.073 0.000 0.823 215 A HN 0.478 nan 8.150 nan 0.000 0.442 216 K N -1.356 119.144 120.400 0.166 0.000 2.097 216 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 216 K C 2.044 178.771 176.600 0.212 0.000 1.049 216 K CA 1.652 58.057 56.287 0.197 0.000 0.933 216 K CB -0.309 32.280 32.500 0.149 0.000 0.717 216 K HN 0.755 nan 8.250 nan 0.000 0.442 217 H N 0.697 119.838 119.070 0.118 0.000 2.326 217 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 217 H C 1.720 177.130 175.328 0.137 0.000 1.081 217 H CA 1.553 57.661 56.048 0.099 0.000 1.334 217 H CB -0.061 29.740 29.762 0.065 0.000 1.385 217 H HN 0.026 nan 8.280 nan 0.000 0.504 218 L N -0.825 120.468 121.223 0.117 0.000 2.056 218 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 218 L C 2.252 179.299 176.870 0.295 0.000 1.078 218 L CA 1.261 56.205 54.840 0.173 0.000 0.749 218 L CB -0.596 41.628 42.059 0.275 0.000 0.901 218 L HN 0.332 nan 8.230 nan 0.000 0.433 219 Y N 1.271 121.634 120.300 0.105 0.000 2.145 219 Y HA -0.323 4.227 4.550 -0.001 0.000 0.286 219 Y C 2.298 178.284 175.900 0.144 0.000 1.145 219 Y CA 1.808 59.955 58.100 0.078 0.000 1.148 219 Y CB -0.545 37.929 38.460 0.024 0.000 0.981 219 Y HN 0.286 nan 8.280 nan 0.000 0.507 220 D N -0.893 119.480 120.400 -0.045 0.000 2.123 220 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 220 D C 2.055 178.300 176.300 -0.091 0.000 0.992 220 D CA 2.032 55.946 54.000 -0.143 0.000 0.833 220 D CB -0.140 40.623 40.800 -0.062 0.000 0.954 220 D HN 0.356 nan 8.370 nan 0.000 0.455 221 S N -1.292 114.377 115.700 -0.052 0.000 2.402 221 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 221 S C 1.685 176.422 174.600 0.229 0.000 1.021 221 S CA 0.706 58.914 58.200 0.014 0.000 0.974 221 S CB -0.585 62.559 63.200 -0.093 0.000 0.800 221 S HN 0.480 nan 8.310 nan 0.000 0.484 222 Y N 2.146 122.568 120.300 0.203 0.000 2.163 222 Y HA -0.061 4.489 4.550 -0.001 0.000 0.288 222 Y C 1.904 177.866 175.900 0.103 0.000 1.136 222 Y CA 1.302 59.498 58.100 0.160 0.000 1.147 222 Y CB -0.309 38.224 38.460 0.122 0.000 0.987 222 Y HN 0.137 nan 8.280 nan 0.000 0.509 223 I N 0.385 121.044 120.570 0.148 0.000 2.286 223 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 223 I C 2.124 178.200 176.117 -0.069 0.000 1.115 223 I CA 1.560 62.855 61.300 -0.008 0.000 1.392 223 I CB -0.365 37.541 38.000 -0.158 0.000 1.065 223 I HN 0.215 nan 8.210 nan 0.000 0.418 224 K N 0.123 120.479 120.400 -0.074 0.000 2.211 224 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 224 K C 2.022 178.523 176.600 -0.165 0.000 1.050 224 K CA 1.173 57.401 56.287 -0.097 0.000 0.945 224 K CB -0.013 32.441 32.500 -0.077 0.000 0.732 224 K HN 0.161 nan 8.250 nan 0.000 0.451 225 S N -0.108 115.433 115.700 -0.265 0.000 2.503 225 S HA 0.148 4.618 4.470 -0.001 0.000 0.215 225 S C -0.191 173.904 174.600 -0.841 0.000 1.003 225 S CA 0.103 57.971 58.200 -0.553 0.000 0.910 225 S CB 0.248 63.033 63.200 -0.691 0.000 0.790 225 S HN 0.059 nan 8.310 nan 0.000 0.514 226 F N 1.446 121.218 119.950 -0.297 0.000 2.430 226 F HA 0.413 4.940 4.527 -0.001 0.000 0.362 226 F C -1.938 173.727 175.800 -0.225 0.000 1.103 226 F CA -2.433 55.370 58.000 -0.329 0.000 1.045 226 F CB 1.068 39.720 39.000 -0.579 0.000 1.276 226 F HN -0.108 nan 8.300 nan 0.000 0.444 227 P HA -0.216 nan 4.420 nan 0.000 0.216 227 P C 0.123 177.426 177.300 0.006 0.000 1.157 227 P CA 1.186 64.275 63.100 -0.019 0.000 0.880 227 P CB 0.289 31.974 31.700 -0.026 0.000 0.791 228 L N 0.232 121.465 121.223 0.016 0.000 2.297 228 L HA 0.299 4.639 4.340 -0.001 0.000 0.277 228 L C 0.344 177.222 176.870 0.014 0.000 1.040 228 L CA -0.577 54.276 54.840 0.021 0.000 0.867 228 L CB -0.172 41.902 42.059 0.025 0.000 1.244 228 L HN -0.069 nan 8.230 nan 0.000 0.433 229 T N 0.206 114.786 114.554 0.043 0.000 2.754 229 T HA 0.160 4.509 4.350 -0.001 0.000 0.286 229 T C 1.071 175.832 174.700 0.102 0.000 0.997 229 T CA -0.127 62.028 62.100 0.092 0.000 0.982 229 T CB 0.750 69.727 68.868 0.182 0.000 1.027 229 T HN 0.641 nan 8.240 nan 0.000 0.529 230 K N 0.012 120.500 120.400 0.147 0.000 2.148 230 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 230 K C 2.425 179.082 176.600 0.095 0.000 1.050 230 K CA 0.975 57.330 56.287 0.114 0.000 0.942 230 K CB -0.779 31.794 32.500 0.123 0.000 0.724 230 K HN 0.702 nan 8.250 nan 0.000 0.446 231 A N 1.769 124.654 122.820 0.109 0.000 1.902 231 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 231 A C 2.044 179.669 177.584 0.067 0.000 1.181 231 A CA 1.847 53.935 52.037 0.085 0.000 0.623 231 A CB -0.467 18.595 19.000 0.103 0.000 0.818 231 A HN 0.385 nan 8.150 nan 0.000 0.443 232 K N -0.418 120.025 120.400 0.071 0.000 2.103 232 K HA 0.005 4.325 4.320 -0.001 0.000 0.204 232 K C 2.131 178.763 176.600 0.053 0.000 1.052 232 K CA 1.098 57.418 56.287 0.056 0.000 0.945 232 K CB -0.322 32.210 32.500 0.054 0.000 0.722 232 K HN 0.336 nan 8.250 nan 0.000 0.443 233 A N 1.714 124.571 122.820 0.062 0.000 1.877 233 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 233 A C 2.050 179.666 177.584 0.054 0.000 1.186 233 A CA 1.259 53.335 52.037 0.066 0.000 0.620 233 A CB -0.426 18.621 19.000 0.078 0.000 0.822 233 A HN 0.218 nan 8.150 nan 0.000 0.443 234 R N -0.179 120.350 120.500 0.049 0.000 2.092 234 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 234 R C 2.331 178.641 176.300 0.016 0.000 1.119 234 R CA 1.366 57.486 56.100 0.033 0.000 0.970 234 R CB -1.553 28.766 30.300 0.032 0.000 0.864 234 R HN 0.529 nan 8.270 nan 0.000 0.440 235 A N 0.939 123.772 122.820 0.022 0.000 1.972 235 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 235 A C 2.274 179.859 177.584 0.003 0.000 1.169 235 A CA 1.159 53.203 52.037 0.013 0.000 0.635 235 A CB -0.433 18.580 19.000 0.021 0.000 0.810 235 A HN 0.208 nan 8.150 nan 0.000 0.446 236 I N -0.777 119.798 120.570 0.008 0.000 2.333 236 I HA -0.179 3.990 4.170 -0.001 0.000 0.246 236 I C 2.318 178.408 176.117 -0.045 0.000 1.106 236 I CA 0.854 62.152 61.300 -0.003 0.000 1.411 236 I CB -0.312 37.703 38.000 0.024 0.000 1.082 236 I HN 0.263 nan 8.210 nan 0.000 0.420 237 L N 0.406 121.599 121.223 -0.049 0.000 2.056 237 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 237 L C 2.506 179.311 176.870 -0.109 0.000 1.078 237 L CA 1.816 56.587 54.840 -0.117 0.000 0.749 237 L CB -0.852 41.171 42.059 -0.060 0.000 0.901 237 L HN 0.381 nan 8.230 nan 0.000 0.433 238 T N -2.684 111.837 114.554 -0.057 0.000 3.194 238 T HA 0.134 4.484 4.350 -0.001 0.000 0.251 238 T C 1.349 176.021 174.700 -0.047 0.000 1.132 238 T CA 0.255 62.327 62.100 -0.047 0.000 1.028 238 T CB -0.396 68.457 68.868 -0.025 0.000 0.976 238 T HN 0.452 nan 8.240 nan 0.000 0.535 239 G N 3.493 112.261 108.800 -0.054 0.000 2.421 239 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.300 239 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.300 239 G C 0.228 175.113 174.900 -0.027 0.000 0.974 239 G CA 0.465 45.538 45.100 -0.044 0.000 1.062 239 G HN 0.876 nan 8.290 nan 0.000 0.514 240 K N -0.107 120.282 120.400 -0.018 0.000 3.216 240 K HA 0.373 4.692 4.320 -0.001 0.000 0.277 240 K C 0.329 176.925 176.600 -0.006 0.000 1.246 240 K CA 0.298 56.578 56.287 -0.011 0.000 1.227 240 K CB -0.436 32.059 32.500 -0.007 0.000 1.487 240 K HN 0.650 nan 8.250 nan 0.000 0.341 241 T N -3.451 111.099 114.554 -0.008 0.000 2.775 241 T HA 0.155 4.504 4.350 -0.001 0.000 0.320 241 T C 0.338 175.037 174.700 -0.002 0.000 1.597 241 T CA -0.560 61.538 62.100 -0.002 0.000 1.022 241 T CB 1.501 70.370 68.868 0.002 0.000 1.485 241 T HN 0.146 nan 8.240 nan 0.000 0.494 242 T N -2.765 111.791 114.554 0.003 0.000 3.043 242 T HA 0.243 4.592 4.350 -0.001 0.000 0.272 242 T C 0.758 175.464 174.700 0.011 0.000 0.990 242 T CA 0.555 62.658 62.100 0.005 0.000 0.897 242 T CB -0.029 68.842 68.868 0.005 0.000 1.111 242 T HN 0.793 nan 8.240 nan 0.000 0.529 243 D N 1.212 121.619 120.400 0.011 0.000 2.417 243 D HA 0.096 4.736 4.640 -0.001 0.000 0.207 243 D C 1.249 177.561 176.300 0.019 0.000 1.075 243 D CA -0.051 53.958 54.000 0.014 0.000 0.851 243 D CB 0.152 40.959 40.800 0.012 0.000 0.976 243 D HN 0.289 nan 8.370 nan 0.000 0.505 244 K N 0.323 120.734 120.400 0.019 0.000 2.374 244 K HA 0.198 4.517 4.320 -0.001 0.000 0.202 244 K C 0.133 176.749 176.600 0.027 0.000 1.040 244 K CA -0.180 56.122 56.287 0.024 0.000 1.085 244 K CB 1.214 33.726 32.500 0.019 0.000 0.873 244 K HN -0.137 nan 8.250 nan 0.000 0.539 245 S N 3.834 119.548 115.700 0.023 0.000 2.525 245 S HA 0.072 4.542 4.470 -0.001 0.000 0.285 245 S C -1.871 172.765 174.600 0.060 0.000 1.283 245 S CA -0.765 57.448 58.200 0.021 0.000 1.072 245 S CB 0.235 63.444 63.200 0.016 0.000 0.867 245 S HN 0.175 nan 8.310 nan 0.000 0.492 246 P HA 0.320 nan 4.420 nan 0.000 0.279 246 P C -0.770 176.647 177.300 0.195 0.000 1.252 246 P CA -0.675 62.511 63.100 0.144 0.000 0.811 246 P CB 0.557 32.350 31.700 0.155 0.000 1.035 247 F N 2.023 122.039 119.950 0.110 0.000 2.427 247 F HA 0.266 4.793 4.527 -0.001 0.000 0.352 247 F C -0.496 175.411 175.800 0.178 0.000 1.100 247 F CA -0.504 57.564 58.000 0.113 0.000 1.191 247 F CB 0.636 39.689 39.000 0.088 0.000 1.128 247 F HN -0.018 nan 8.300 nan 0.000 0.533 248 V N 8.033 127.637 119.914 -0.517 0.000 2.439 248 V HA 0.297 4.416 4.120 -0.001 0.000 0.282 248 V C 0.159 176.030 176.094 -0.372 0.000 1.039 248 V CA -0.598 61.559 62.300 -0.240 0.000 0.913 248 V CB 1.286 33.083 31.823 -0.043 0.000 0.983 248 V HN 0.564 nan 8.190 nan 0.000 0.460 249 I N 6.173 126.668 120.570 -0.125 0.000 2.355 249 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 249 I C 0.002 176.006 176.117 -0.189 0.000 0.999 249 I CA -0.273 60.899 61.300 -0.214 0.000 1.163 249 I CB 0.890 38.785 38.000 -0.175 0.000 1.316 249 I HN 0.850 nan 8.210 nan 0.000 0.454 250 Y N 3.134 123.177 120.300 -0.429 0.000 2.728 250 Y HA 0.470 5.020 4.550 -0.001 0.000 0.256 250 Y C -0.636 175.051 175.900 -0.354 0.000 1.112 250 Y CA -0.865 57.055 58.100 -0.300 0.000 1.240 250 Y CB 0.210 38.600 38.460 -0.116 0.000 1.337 250 Y HN 0.530 nan 8.280 nan 0.000 0.559 251 D N -1.920 117.832 120.400 -1.081 0.000 2.764 251 D HA 0.114 4.753 4.640 -0.001 0.000 0.293 251 D C 0.259 176.217 176.300 -0.570 0.000 1.287 251 D CA -0.673 52.922 54.000 -0.674 0.000 0.768 251 D CB 0.424 40.913 40.800 -0.518 0.000 1.288 251 D HN -0.081 nan 8.370 nan 0.000 0.426 252 M N 0.714 120.210 119.600 -0.175 0.000 2.065 252 M HA -0.051 4.428 4.480 -0.001 0.000 0.259 252 M C 1.737 177.976 176.300 -0.101 0.000 1.069 252 M CA 2.181 57.443 55.300 -0.065 0.000 1.110 252 M CB -1.223 31.393 32.600 0.026 0.000 1.328 252 M HN 0.669 nan 8.290 nan 0.000 0.405 253 N N -0.375 118.252 118.700 -0.121 0.000 2.069 253 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 253 N C 1.527 176.999 175.510 -0.063 0.000 1.031 253 N CA 2.471 55.476 53.050 -0.074 0.000 0.852 253 N CB -0.375 38.070 38.487 -0.070 0.000 1.018 253 N HN 0.488 nan 8.380 nan 0.000 0.423 254 S N 0.395 115.974 115.700 -0.201 0.000 2.402 254 S HA -0.080 4.390 4.470 -0.001 0.000 0.229 254 S C 1.999 176.630 174.600 0.052 0.000 1.021 254 S CA 0.631 58.782 58.200 -0.081 0.000 0.974 254 S CB -0.663 62.286 63.200 -0.418 0.000 0.800 254 S HN 0.334 nan 8.310 nan 0.000 0.484 255 L N 1.398 122.548 121.223 -0.122 0.000 2.017 255 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 255 L C 2.431 179.377 176.870 0.126 0.000 1.073 255 L CA 1.989 56.826 54.840 -0.005 0.000 0.745 255 L CB -1.173 40.844 42.059 -0.070 0.000 0.894 255 L HN 0.396 nan 8.230 nan 0.000 0.432 256 M N -1.205 118.436 119.600 0.069 0.000 2.073 256 M HA -0.305 4.174 4.480 -0.001 0.000 0.258 256 M C 2.243 178.594 176.300 0.084 0.000 1.070 256 M CA 1.823 57.168 55.300 0.075 0.000 1.103 256 M CB -0.342 32.281 32.600 0.039 0.000 1.321 256 M HN 0.248 nan 8.290 nan 0.000 0.405 257 M N -0.244 119.419 119.600 0.105 0.000 2.108 257 M HA -0.112 4.367 4.480 -0.001 0.000 0.261 257 M C 2.366 178.646 176.300 -0.033 0.000 1.066 257 M CA 1.817 57.150 55.300 0.056 0.000 1.107 257 M CB -1.903 30.830 32.600 0.222 0.000 1.356 257 M HN 0.445 nan 8.290 nan 0.000 0.406 258 G N 0.750 109.723 108.800 0.288 0.000 2.599 258 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 258 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 258 G C 1.377 176.291 174.900 0.024 0.000 1.193 258 G CA 1.231 46.536 45.100 0.340 0.000 0.778 258 G HN 0.573 nan 8.290 nan 0.000 0.589 259 E N 0.136 120.424 120.200 0.146 0.000 2.118 259 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 259 E C 2.123 178.599 176.600 -0.205 0.000 0.992 259 E CA 1.019 57.386 56.400 -0.055 0.000 0.804 259 E CB -0.123 29.690 29.700 0.188 0.000 0.741 259 E HN 0.393 nan 8.360 nan 0.000 0.458 260 D N 1.004 121.316 120.400 -0.146 0.000 2.077 260 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 260 D C 1.794 177.935 176.300 -0.264 0.000 0.986 260 D CA 1.128 55.024 54.000 -0.173 0.000 0.829 260 D CB 0.147 40.865 40.800 -0.138 0.000 0.983 260 D HN -0.077 nan 8.370 nan 0.000 0.453 261 K N 0.401 120.558 120.400 -0.406 0.000 2.148 261 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 261 K C 1.530 177.916 176.600 -0.357 0.000 1.050 261 K CA 0.506 56.499 56.287 -0.490 0.000 0.942 261 K CB 0.165 32.044 32.500 -1.035 0.000 0.724 261 K HN 0.475 nan 8.250 nan 0.000 0.446 262 I N -2.763 117.582 120.570 -0.376 0.000 3.445 262 I HA 0.275 4.445 4.170 -0.001 0.000 0.303 262 I C 0.569 176.379 176.117 -0.511 0.000 1.129 262 I CA -1.060 60.040 61.300 -0.333 0.000 0.989 262 I CB 1.490 39.369 38.000 -0.201 0.000 1.314 262 I HN -0.221 nan 8.210 nan 0.000 0.488 263 K N 0.779 120.945 120.400 -0.391 0.000 2.412 263 K HA 0.062 4.381 4.320 -0.001 0.000 0.245 263 K C -0.135 176.137 176.600 -0.546 0.000 1.054 263 K CA 1.222 57.324 56.287 -0.309 0.000 1.116 263 K CB -0.443 32.021 32.500 -0.060 0.000 1.437 263 K HN 0.770 nan 8.250 nan 0.000 0.542 264 F N -0.464 119.531 119.950 0.074 0.000 2.891 264 F HA -0.208 4.318 4.527 -0.001 0.000 0.272 264 F C 0.175 176.025 175.800 0.084 0.000 1.004 264 F CA 0.190 58.243 58.000 0.090 0.000 0.938 264 F CB -1.635 37.419 39.000 0.090 0.000 0.939 264 F HN 0.308 nan 8.300 nan 0.000 0.833 265 K N 0.449 121.028 120.400 0.297 0.000 2.425 265 K HA 0.097 4.417 4.320 -0.001 0.000 0.201 265 K C 1.693 178.393 176.600 0.166 0.000 1.128 265 K CA 1.066 57.478 56.287 0.209 0.000 1.000 265 K CB -0.322 32.245 32.500 0.112 0.000 0.961 265 K HN 0.890 nan 8.250 nan 0.000 0.555 266 H N -0.389 118.728 119.070 0.079 0.000 2.436 266 H HA 0.035 4.590 4.556 -0.001 0.000 0.294 266 H C 1.616 176.929 175.328 -0.025 0.000 1.048 266 H CA 0.730 56.789 56.048 0.019 0.000 1.353 266 H CB 0.431 30.244 29.762 0.086 0.000 1.414 266 H HN -0.063 nan 8.280 nan 0.000 0.536 267 I N 0.900 121.641 120.570 0.285 0.000 2.044 267 I HA -0.248 3.922 4.170 -0.001 0.000 0.234 267 I C 0.890 177.049 176.117 0.071 0.000 1.031 267 I CA 1.600 63.075 61.300 0.293 0.000 1.305 267 I CB -0.524 37.628 38.000 0.254 0.000 1.026 267 I HN 0.150 nan 8.210 nan 0.000 0.392 268 T N 2.304 116.888 114.554 0.049 0.000 2.728 268 T HA 0.227 4.576 4.350 -0.001 0.000 0.296 268 T C -1.870 172.799 174.700 -0.051 0.000 0.940 268 T CA -0.936 61.157 62.100 -0.012 0.000 1.013 268 T CB 1.687 70.562 68.868 0.011 0.000 0.912 268 T HN 0.060 nan 8.240 nan 0.000 0.484 269 P HA 0.102 nan 4.420 nan 0.000 0.210 269 P C 0.825 178.088 177.300 -0.063 0.000 1.173 269 P CA -0.200 62.829 63.100 -0.117 0.000 0.898 269 P CB 0.005 31.590 31.700 -0.190 0.000 0.758 270 L N 1.198 122.392 121.223 -0.049 0.000 3.240 270 L HA 0.044 4.384 4.340 -0.001 0.000 0.241 270 L C -0.471 176.391 176.870 -0.013 0.000 1.473 270 L CA 1.165 55.989 54.840 -0.026 0.000 1.114 270 L CB -1.981 40.069 42.059 -0.015 0.000 1.479 270 L HN 0.013 nan 8.230 nan 0.000 0.451 271 Q N 0.393 120.186 119.800 -0.013 0.000 2.522 271 Q HA 0.240 4.580 4.340 -0.001 0.000 0.285 271 Q C -0.254 175.747 176.000 0.000 0.000 0.982 271 Q CA -0.471 55.330 55.803 -0.003 0.000 0.805 271 Q CB 1.436 30.176 28.738 0.003 0.000 1.457 271 Q HN 0.281 nan 8.270 nan 0.000 0.394 272 E N 0.766 120.969 120.200 0.004 0.000 2.536 272 E HA 0.064 4.414 4.350 -0.001 0.000 0.220 272 E C -0.007 176.600 176.600 0.012 0.000 0.876 272 E CA 0.886 57.290 56.400 0.006 0.000 1.190 272 E CB 1.298 30.999 29.700 0.003 0.000 1.191 272 E HN 0.761 nan 8.360 nan 0.000 0.557 273 Q N -1.042 118.764 119.800 0.010 0.000 2.863 273 Q HA 0.130 4.470 4.340 -0.001 0.000 0.323 273 Q C -1.621 174.381 176.000 0.003 0.000 0.755 273 Q CA -0.224 55.586 55.803 0.011 0.000 1.032 273 Q CB -0.277 28.469 28.738 0.013 0.000 1.266 273 Q HN 0.070 nan 8.270 nan 0.000 0.482 274 S N -1.046 114.653 115.700 -0.001 0.000 2.615 274 S HA 0.162 4.632 4.470 -0.001 0.000 0.333 274 S C -0.310 174.282 174.600 -0.014 0.000 0.834 274 S CA 0.075 58.269 58.200 -0.009 0.000 0.788 274 S CB 0.807 63.998 63.200 -0.016 0.000 1.061 274 S HN 0.714 nan 8.310 nan 0.000 0.497 275 K N 1.581 121.975 120.400 -0.009 0.000 2.370 275 K HA -0.204 4.115 4.320 -0.001 0.000 0.204 275 K C 0.271 176.860 176.600 -0.018 0.000 1.038 275 K CA 1.703 57.985 56.287 -0.008 0.000 0.936 275 K CB -0.122 32.375 32.500 -0.006 0.000 0.737 275 K HN 0.655 nan 8.250 nan 0.000 0.493 276 E N -0.153 120.025 120.200 -0.037 0.000 2.199 276 E HA 0.062 4.411 4.350 -0.001 0.000 0.265 276 E C 0.288 176.835 176.600 -0.088 0.000 0.882 276 E CA -0.263 56.097 56.400 -0.067 0.000 0.759 276 E CB 2.262 31.903 29.700 -0.100 0.000 1.148 276 E HN -0.140 nan 8.360 nan 0.000 0.412 277 V N 3.571 123.444 119.914 -0.068 0.000 2.358 277 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 277 V C 1.898 177.905 176.094 -0.145 0.000 1.047 277 V CA 2.599 64.871 62.300 -0.047 0.000 1.035 277 V CB -0.201 31.644 31.823 0.037 0.000 0.658 277 V HN 0.840 nan 8.190 nan 0.000 0.452 278 A N 0.293 122.968 122.820 -0.241 0.000 1.927 278 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 278 A C 2.142 179.291 177.584 -0.724 0.000 1.185 278 A CA 2.588 54.350 52.037 -0.459 0.000 0.639 278 A CB -0.712 17.989 19.000 -0.497 0.000 0.820 278 A HN 0.670 nan 8.150 nan 0.000 0.451 279 I N -2.005 118.200 120.570 -0.608 0.000 2.406 279 I HA -0.135 4.034 4.170 -0.001 0.000 0.249 279 I C 2.678 178.698 176.117 -0.161 0.000 1.122 279 I CA 1.012 62.028 61.300 -0.474 0.000 1.431 279 I CB -0.403 37.430 38.000 -0.279 0.000 1.087 279 I HN 0.301 nan 8.210 nan 0.000 0.424 280 R N 1.046 121.470 120.500 -0.126 0.000 2.105 280 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 280 R C 2.274 178.539 176.300 -0.058 0.000 1.135 280 R CA 1.449 57.513 56.100 -0.060 0.000 0.967 280 R CB 0.001 30.273 30.300 -0.046 0.000 0.861 280 R HN 0.238 nan 8.270 nan 0.000 0.442 281 I N -0.150 120.374 120.570 -0.076 0.000 2.252 281 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 281 I C 2.107 178.207 176.117 -0.029 0.000 1.102 281 I CA 1.091 62.354 61.300 -0.062 0.000 1.385 281 I CB -1.125 36.851 38.000 -0.040 0.000 1.064 281 I HN 0.115 nan 8.210 nan 0.000 0.414 282 F N 2.191 122.039 119.950 -0.170 0.000 2.134 282 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 282 F C 2.670 178.442 175.800 -0.047 0.000 1.097 282 F CA 1.595 59.525 58.000 -0.116 0.000 1.264 282 F CB -0.147 38.776 39.000 -0.129 0.000 1.001 282 F HN 0.111 nan 8.300 nan 0.000 0.479 283 Q N 0.124 119.984 119.800 0.099 0.000 2.096 283 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 283 Q C 2.556 178.569 176.000 0.023 0.000 0.982 283 Q CA 1.522 57.368 55.803 0.071 0.000 0.850 283 Q CB -1.421 27.357 28.738 0.067 0.000 0.901 283 Q HN 0.556 nan 8.270 nan 0.000 0.422 284 G N 0.778 109.570 108.800 -0.013 0.000 2.453 284 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.215 284 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.215 284 G C 1.765 176.651 174.900 -0.023 0.000 1.201 284 G CA 1.110 46.211 45.100 0.002 0.000 0.784 284 G HN 0.539 nan 8.290 nan 0.000 0.545 285 C N 0.090 119.322 119.300 -0.114 0.000 2.409 285 C HA -0.005 4.454 4.460 -0.001 0.000 0.284 285 C C 2.630 177.505 174.990 -0.192 0.000 1.354 285 C CA 1.485 60.411 59.018 -0.152 0.000 1.787 285 C CB -1.063 26.568 27.740 -0.180 0.000 1.900 285 C HN 0.527 nan 8.230 nan 0.000 0.520 286 Q N -0.837 118.826 119.800 -0.228 0.000 1.994 286 Q HA -0.111 4.228 4.340 -0.001 0.000 0.198 286 Q C 2.045 178.021 176.000 -0.040 0.000 0.976 286 Q CA 1.750 57.452 55.803 -0.167 0.000 0.828 286 Q CB -0.503 28.160 28.738 -0.125 0.000 0.894 286 Q HN 0.797 nan 8.270 nan 0.000 0.432 287 F N 1.340 121.234 119.950 -0.093 0.000 2.216 287 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 287 F C 1.935 177.667 175.800 -0.114 0.000 1.085 287 F CA 1.173 59.127 58.000 -0.076 0.000 1.326 287 F CB 0.102 39.107 39.000 0.008 0.000 1.027 287 F HN -0.095 nan 8.300 nan 0.000 0.497 288 R N 0.054 120.420 120.500 -0.224 0.000 2.189 288 R HA 0.001 4.341 4.340 -0.001 0.000 0.218 288 R C 2.411 178.532 176.300 -0.298 0.000 1.074 288 R CA 1.174 57.089 56.100 -0.309 0.000 0.991 288 R CB -0.927 29.287 30.300 -0.142 0.000 0.883 288 R HN 0.223 nan 8.270 nan 0.000 0.457 289 S N -0.400 115.150 115.700 -0.249 0.000 2.371 289 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 289 S C 1.990 176.409 174.600 -0.302 0.000 1.029 289 S CA 1.102 59.157 58.200 -0.241 0.000 0.978 289 S CB -0.218 62.882 63.200 -0.167 0.000 0.833 289 S HN 0.024 nan 8.310 nan 0.000 0.466 290 V N 2.055 121.753 119.914 -0.360 0.000 2.282 290 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 290 V C 2.492 178.357 176.094 -0.383 0.000 1.057 290 V CA 2.204 64.249 62.300 -0.425 0.000 1.032 290 V CB -0.629 30.823 31.823 -0.619 0.000 0.645 290 V HN 0.539 nan 8.190 nan 0.000 0.447 291 E N -0.185 119.731 120.200 -0.473 0.000 2.106 291 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 291 E C 2.220 178.664 176.600 -0.259 0.000 0.984 291 E CA 1.167 57.332 56.400 -0.392 0.000 0.806 291 E CB -0.217 29.193 29.700 -0.484 0.000 0.750 291 E HN 0.595 nan 8.360 nan 0.000 0.458 292 A N 0.325 123.001 122.820 -0.239 0.000 1.898 292 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 292 A C 2.382 179.869 177.584 -0.160 0.000 1.181 292 A CA 1.335 53.275 52.037 -0.161 0.000 0.620 292 A CB -0.666 18.226 19.000 -0.179 0.000 0.819 292 A HN 0.207 nan 8.150 nan 0.000 0.442 293 V N 0.181 119.962 119.914 -0.220 0.000 2.287 293 V HA -0.388 3.731 4.120 -0.001 0.000 0.248 293 V C 2.652 178.654 176.094 -0.153 0.000 1.053 293 V CA 2.421 64.600 62.300 -0.203 0.000 1.027 293 V CB -1.156 30.535 31.823 -0.221 0.000 0.646 293 V HN 0.660 nan 8.190 nan 0.000 0.447 294 Q N -0.272 119.431 119.800 -0.162 0.000 2.096 294 Q HA -0.304 4.036 4.340 -0.001 0.000 0.208 294 Q C 2.292 178.198 176.000 -0.156 0.000 0.993 294 Q CA 2.353 58.072 55.803 -0.140 0.000 0.862 294 Q CB -0.262 28.388 28.738 -0.147 0.000 0.915 294 Q HN 0.719 nan 8.270 nan 0.000 0.416 295 E N 0.426 120.516 120.200 -0.183 0.000 2.028 295 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 295 E C 2.024 178.446 176.600 -0.296 0.000 0.988 295 E CA 1.041 57.266 56.400 -0.292 0.000 0.799 295 E CB -0.119 29.397 29.700 -0.306 0.000 0.755 295 E HN 0.317 nan 8.360 nan 0.000 0.447 296 I N 1.064 121.582 120.570 -0.087 0.000 2.194 296 I HA -0.306 3.864 4.170 -0.001 0.000 0.246 296 I C 2.355 178.453 176.117 -0.033 0.000 1.093 296 I CA 1.191 62.523 61.300 0.054 0.000 1.355 296 I CB -0.450 37.574 38.000 0.039 0.000 1.046 296 I HN 0.144 nan 8.210 nan 0.000 0.413 297 T N -0.257 114.240 114.554 -0.094 0.000 2.788 297 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 297 T C 1.815 176.444 174.700 -0.118 0.000 1.044 297 T CA 1.543 63.581 62.100 -0.103 0.000 1.139 297 T CB -0.219 68.606 68.868 -0.073 0.000 0.867 297 T HN 0.471 nan 8.240 nan 0.000 0.454 298 E N -0.381 119.741 120.200 -0.131 0.000 2.152 298 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 298 E C 1.930 178.450 176.600 -0.133 0.000 0.983 298 E CA 0.660 56.980 56.400 -0.132 0.000 0.818 298 E CB -0.152 29.451 29.700 -0.163 0.000 0.758 298 E HN 0.608 nan 8.360 nan 0.000 0.467 299 Y N 0.884 121.021 120.300 -0.271 0.000 2.163 299 Y HA -0.101 4.448 4.550 -0.001 0.000 0.288 299 Y C 2.115 177.902 175.900 -0.188 0.000 1.136 299 Y CA 1.532 59.506 58.100 -0.210 0.000 1.147 299 Y CB -0.728 37.647 38.460 -0.142 0.000 0.987 299 Y HN 0.121 nan 8.280 nan 0.000 0.509 300 A N 0.855 123.467 122.820 -0.346 0.000 1.884 300 A HA -0.334 3.985 4.320 -0.001 0.000 0.219 300 A C 2.205 179.383 177.584 -0.677 0.000 1.197 300 A CA 2.605 54.206 52.037 -0.727 0.000 0.637 300 A CB -0.828 17.560 19.000 -1.019 0.000 0.827 300 A HN 0.567 nan 8.150 nan 0.000 0.450 301 K N 0.159 120.353 120.400 -0.343 0.000 2.218 301 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 301 K C 2.191 178.767 176.600 -0.040 0.000 1.046 301 K CA 1.656 57.923 56.287 -0.034 0.000 0.933 301 K CB -0.258 32.245 32.500 0.005 0.000 0.728 301 K HN 0.702 nan 8.250 nan 0.000 0.454 302 S N 0.594 116.197 115.700 -0.161 0.000 2.527 302 S HA 0.032 4.501 4.470 -0.001 0.000 0.222 302 S C 0.798 175.382 174.600 -0.027 0.000 0.985 302 S CA -0.191 57.961 58.200 -0.080 0.000 0.921 302 S CB -0.330 62.769 63.200 -0.168 0.000 0.772 302 S HN 0.120 nan 8.310 nan 0.000 0.529 303 I N 3.290 123.760 120.570 -0.168 0.000 2.587 303 I HA 0.189 4.359 4.170 -0.001 0.000 0.284 303 I C -2.418 173.734 176.117 0.059 0.000 1.134 303 I CA -2.073 59.185 61.300 -0.071 0.000 1.410 303 I CB 0.194 38.114 38.000 -0.134 0.000 1.392 303 I HN 0.010 nan 8.210 nan 0.000 0.545 304 P HA -0.028 nan 4.420 nan 0.000 0.258 304 P C 0.881 178.215 177.300 0.056 0.000 1.187 304 P CA 0.934 64.049 63.100 0.026 0.000 0.767 304 P CB 0.489 32.175 31.700 -0.024 0.000 0.770 305 G N 3.202 112.036 108.800 0.056 0.000 2.284 305 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.230 305 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.230 305 G C 0.930 175.874 174.900 0.073 0.000 1.021 305 G CA 0.184 45.314 45.100 0.050 0.000 0.619 305 G HN 0.489 nan 8.290 nan 0.000 0.510 306 F N 2.454 122.393 119.950 -0.019 0.000 2.120 306 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 306 F C 2.711 178.500 175.800 -0.017 0.000 1.095 306 F CA 3.404 61.392 58.000 -0.019 0.000 1.249 306 F CB -0.177 38.804 39.000 -0.031 0.000 0.995 306 F HN 0.521 nan 8.300 nan 0.000 0.480 307 V N -1.895 118.052 119.914 0.055 0.000 3.041 307 V HA -0.104 4.015 4.120 -0.001 0.000 0.260 307 V C 1.645 177.679 176.094 -0.100 0.000 1.105 307 V CA 1.716 63.987 62.300 -0.049 0.000 1.125 307 V CB -0.996 30.865 31.823 0.063 0.000 0.730 307 V HN 0.352 nan 8.190 nan 0.000 0.479 308 N N 0.821 119.476 118.700 -0.074 0.000 2.515 308 N HA 0.199 4.938 4.740 -0.001 0.000 0.185 308 N C 0.604 176.057 175.510 -0.096 0.000 1.109 308 N CA 0.371 53.382 53.050 -0.065 0.000 0.903 308 N CB 0.011 38.477 38.487 -0.035 0.000 0.969 308 N HN 0.491 nan 8.380 nan 0.000 0.450 309 L N 0.584 121.709 121.223 -0.163 0.000 2.456 309 L HA 0.117 4.456 4.340 -0.001 0.000 0.257 309 L C 1.007 177.780 176.870 -0.162 0.000 1.162 309 L CA -0.650 54.089 54.840 -0.169 0.000 0.808 309 L CB 0.465 42.378 42.059 -0.243 0.000 1.136 309 L HN 0.014 nan 8.230 nan 0.000 0.466 310 D N 0.847 121.175 120.400 -0.120 0.000 2.525 310 D HA -0.094 4.546 4.640 -0.001 0.000 0.235 310 D C 0.819 177.049 176.300 -0.116 0.000 1.137 310 D CA -0.138 53.806 54.000 -0.093 0.000 0.868 310 D CB 1.096 41.857 40.800 -0.064 0.000 1.180 310 D HN 0.353 nan 8.370 nan 0.000 0.465 311 L N 5.236 126.405 121.223 -0.089 0.000 2.079 311 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 311 L C 1.544 178.375 176.870 -0.064 0.000 1.081 311 L CA 1.817 56.607 54.840 -0.084 0.000 0.752 311 L CB -0.885 41.144 42.059 -0.050 0.000 0.896 311 L HN 0.444 nan 8.230 nan 0.000 0.433 312 N N -0.533 118.141 118.700 -0.044 0.000 2.244 312 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 312 N C 1.323 176.821 175.510 -0.018 0.000 1.016 312 N CA 1.264 54.301 53.050 -0.021 0.000 0.866 312 N CB -0.144 38.336 38.487 -0.011 0.000 0.980 312 N HN 0.376 nan 8.380 nan 0.000 0.430 313 D N 0.174 120.545 120.400 -0.048 0.000 2.183 313 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 313 D C 1.772 178.033 176.300 -0.065 0.000 0.962 313 D CA 0.623 54.597 54.000 -0.044 0.000 0.849 313 D CB -0.137 40.626 40.800 -0.062 0.000 0.978 313 D HN 0.290 nan 8.370 nan 0.000 0.488 314 Q N 0.219 119.915 119.800 -0.174 0.000 2.061 314 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 314 Q C 2.259 178.282 176.000 0.038 0.000 0.984 314 Q CA 1.061 56.692 55.803 -0.286 0.000 0.846 314 Q CB -0.019 28.440 28.738 -0.464 0.000 0.902 314 Q HN 0.147 nan 8.270 nan 0.000 0.421 315 V N 0.238 120.168 119.914 0.027 0.000 2.343 315 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 315 V C 2.435 178.584 176.094 0.091 0.000 1.051 315 V CA 2.152 64.493 62.300 0.067 0.000 1.036 315 V CB -0.807 31.037 31.823 0.034 0.000 0.654 315 V HN 0.517 nan 8.190 nan 0.000 0.451 316 T N -0.766 113.848 114.554 0.100 0.000 2.867 316 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 316 T C 1.836 176.681 174.700 0.242 0.000 1.057 316 T CA 1.307 63.514 62.100 0.179 0.000 1.136 316 T CB -0.224 68.745 68.868 0.169 0.000 0.874 316 T HN 0.375 nan 8.240 nan 0.000 0.466 317 L N 0.252 121.588 121.223 0.188 0.000 2.046 317 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 317 L C 2.692 179.678 176.870 0.194 0.000 1.077 317 L CA 1.232 56.198 54.840 0.210 0.000 0.747 317 L CB -0.472 41.751 42.059 0.273 0.000 0.896 317 L HN 0.305 nan 8.230 nan 0.000 0.432 318 L N -0.262 121.071 121.223 0.182 0.000 2.056 318 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 318 L C 2.732 179.611 176.870 0.016 0.000 1.078 318 L CA 1.170 56.061 54.840 0.086 0.000 0.749 318 L CB -0.451 41.663 42.059 0.092 0.000 0.901 318 L HN 0.274 nan 8.230 nan 0.000 0.433 319 K N -0.173 120.235 120.400 0.014 0.000 2.074 319 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 319 K C 1.995 178.453 176.600 -0.237 0.000 1.048 319 K CA 2.007 58.211 56.287 -0.137 0.000 0.926 319 K CB -0.156 32.233 32.500 -0.184 0.000 0.713 319 K HN 0.228 nan 8.250 nan 0.000 0.444 320 Y N -0.966 119.331 120.300 -0.004 0.000 2.436 320 Y HA 0.163 4.712 4.550 -0.001 0.000 0.288 320 Y C 2.377 178.268 175.900 -0.014 0.000 1.112 320 Y CA 0.744 58.842 58.100 -0.002 0.000 1.220 320 Y CB -0.109 38.354 38.460 0.005 0.000 1.073 320 Y HN 0.180 nan 8.280 nan 0.000 0.552 321 G N -0.639 108.231 108.800 0.118 0.000 2.448 321 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.218 321 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.218 321 G C 1.738 176.599 174.900 -0.065 0.000 1.135 321 G CA 0.826 45.940 45.100 0.024 0.000 0.784 321 G HN 0.219 nan 8.290 nan 0.000 0.543 322 V N 0.758 120.607 119.914 -0.107 0.000 2.252 322 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 322 V C 2.533 178.388 176.094 -0.397 0.000 1.056 322 V CA 2.471 64.622 62.300 -0.248 0.000 1.022 322 V CB -0.620 31.010 31.823 -0.322 0.000 0.641 322 V HN 0.510 nan 8.190 nan 0.000 0.445 323 H N -0.396 118.494 119.070 -0.301 0.000 2.395 323 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 323 H C 2.324 177.340 175.328 -0.520 0.000 1.070 323 H CA 1.486 57.239 56.048 -0.492 0.000 1.356 323 H CB -0.029 29.517 29.762 -0.360 0.000 1.401 323 H HN 0.511 nan 8.280 nan 0.000 0.524 324 E N 0.244 120.356 120.200 -0.146 0.000 2.153 324 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 324 E C 1.840 178.333 176.600 -0.177 0.000 0.988 324 E CA 1.002 57.334 56.400 -0.114 0.000 0.811 324 E CB 0.027 29.688 29.700 -0.065 0.000 0.746 324 E HN 0.513 nan 8.360 nan 0.000 0.466 325 I N 0.688 121.133 120.570 -0.209 0.000 2.286 325 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 325 I C 2.360 178.335 176.117 -0.236 0.000 1.104 325 I CA 0.815 61.999 61.300 -0.192 0.000 1.397 325 I CB -0.161 37.747 38.000 -0.154 0.000 1.072 325 I HN 0.110 nan 8.210 nan 0.000 0.417 326 I N 0.128 120.477 120.570 -0.370 0.000 2.264 326 I HA -0.340 3.829 4.170 -0.001 0.000 0.248 326 I C 2.274 178.223 176.117 -0.281 0.000 1.111 326 I CA 1.925 62.983 61.300 -0.402 0.000 1.382 326 I CB -0.327 37.316 38.000 -0.595 0.000 1.060 326 I HN 0.229 nan 8.210 nan 0.000 0.418 327 Y N -0.154 120.076 120.300 -0.117 0.000 2.457 327 Y HA -0.141 4.409 4.550 -0.001 0.000 0.292 327 Y C 2.726 178.602 175.900 -0.040 0.000 1.125 327 Y CA 0.519 58.560 58.100 -0.098 0.000 1.254 327 Y CB -0.338 38.021 38.460 -0.169 0.000 1.012 327 Y HN 0.099 nan 8.280 nan 0.000 0.555 328 T N 0.260 114.833 114.554 0.031 0.000 2.770 328 T HA -0.158 4.192 4.350 -0.001 0.000 0.263 328 T C 1.807 176.517 174.700 0.018 0.000 1.039 328 T CA 1.350 63.430 62.100 -0.034 0.000 1.142 328 T CB -0.213 68.666 68.868 0.019 0.000 0.868 328 T HN 0.304 nan 8.240 nan 0.000 0.435 329 M N 0.368 119.954 119.600 -0.023 0.000 2.288 329 M HA 0.112 4.591 4.480 -0.001 0.000 0.266 329 M C 2.198 178.492 176.300 -0.010 0.000 1.072 329 M CA 0.796 56.066 55.300 -0.050 0.000 1.132 329 M CB -0.390 32.075 32.600 -0.225 0.000 1.386 329 M HN 0.140 nan 8.290 nan 0.000 0.432 330 L N 0.964 122.191 121.223 0.006 0.000 2.187 330 L HA -0.097 4.242 4.340 -0.001 0.000 0.213 330 L C 2.463 179.363 176.870 0.051 0.000 1.100 330 L CA 1.757 56.613 54.840 0.027 0.000 0.765 330 L CB -0.614 41.484 42.059 0.065 0.000 0.904 330 L HN 0.202 nan 8.230 nan 0.000 0.437 331 A N -1.475 121.398 122.820 0.088 0.000 1.933 331 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 331 A C 2.369 180.026 177.584 0.123 0.000 1.175 331 A CA 1.788 53.891 52.037 0.110 0.000 0.628 331 A CB -0.855 18.227 19.000 0.136 0.000 0.814 331 A HN 0.519 nan 8.150 nan 0.000 0.444 332 S N -0.102 115.669 115.700 0.118 0.000 2.419 332 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 332 S C 1.312 175.974 174.600 0.103 0.000 1.019 332 S CA 1.287 59.552 58.200 0.109 0.000 0.982 332 S CB -0.337 62.917 63.200 0.091 0.000 0.789 332 S HN 0.558 nan 8.310 nan 0.000 0.490 333 L N 0.140 121.423 121.223 0.099 0.000 2.653 333 L HA 0.342 4.682 4.340 -0.001 0.000 0.231 333 L C 0.187 177.170 176.870 0.188 0.000 1.153 333 L CA 0.029 54.945 54.840 0.127 0.000 0.933 333 L CB -0.464 41.653 42.059 0.097 0.000 1.175 333 L HN 0.242 nan 8.230 nan 0.000 0.473 334 M N 0.490 120.201 119.600 0.185 0.000 2.716 334 M HA 0.424 4.903 4.480 -0.001 0.000 0.307 334 M C -0.926 175.538 176.300 0.273 0.000 1.223 334 M CA -0.630 54.833 55.300 0.272 0.000 0.871 334 M CB 2.316 35.044 32.600 0.213 0.000 1.739 334 M HN 0.039 nan 8.290 nan 0.000 0.475 335 N N -0.700 118.207 118.700 0.344 0.000 2.732 335 N HA 0.285 5.025 4.740 -0.001 0.000 0.259 335 N C -0.465 175.195 175.510 0.250 0.000 1.402 335 N CA -1.147 52.048 53.050 0.242 0.000 0.829 335 N CB 0.646 39.251 38.487 0.196 0.000 1.495 335 N HN 0.653 nan 8.380 nan 0.000 0.511 336 K N -1.263 119.226 120.400 0.148 0.000 2.442 336 K HA -0.141 4.178 4.320 -0.001 0.000 0.200 336 K C -0.574 176.009 176.600 -0.029 0.000 1.045 336 K CA 1.571 57.902 56.287 0.074 0.000 0.937 336 K CB -0.274 32.251 32.500 0.041 0.000 0.757 336 K HN 0.495 nan 8.250 nan 0.000 0.474 337 D N 0.271 120.706 120.400 0.059 0.000 2.398 337 D HA 0.173 4.813 4.640 -0.001 0.000 0.210 337 D C 0.723 176.995 176.300 -0.048 0.000 1.094 337 D CA 0.623 54.630 54.000 0.012 0.000 0.839 337 D CB 1.261 42.147 40.800 0.144 0.000 0.963 337 D HN 0.442 nan 8.370 nan 0.000 0.506 338 G N -0.183 108.640 108.800 0.039 0.000 2.315 338 G HA2 0.342 4.301 3.960 -0.001 0.000 0.294 338 G HA3 0.342 4.301 3.960 -0.001 0.000 0.294 338 G C -2.143 172.827 174.900 0.117 0.000 1.300 338 G CA -0.410 44.545 45.100 -0.242 0.000 0.843 338 G HN 0.033 nan 8.290 nan 0.000 0.527 339 V N 0.251 120.052 119.914 -0.188 0.000 2.789 339 V HA 0.718 4.838 4.120 -0.001 0.000 0.311 339 V C -0.158 175.988 176.094 0.087 0.000 1.073 339 V CA -0.913 61.440 62.300 0.089 0.000 0.921 339 V CB 1.560 33.423 31.823 0.067 0.000 1.009 339 V HN 0.817 nan 8.190 nan 0.000 0.426 340 L N 6.722 128.122 121.223 0.295 0.000 2.461 340 L HA 0.461 4.801 4.340 -0.001 0.000 0.272 340 L C 0.134 177.111 176.870 0.178 0.000 1.197 340 L CA 0.204 55.229 54.840 0.308 0.000 0.836 340 L CB 0.887 43.097 42.059 0.250 0.000 1.105 340 L HN 0.712 nan 8.230 nan 0.000 0.477 341 I N -1.178 119.506 120.570 0.190 0.000 3.174 341 I HA 0.440 4.609 4.170 -0.001 0.000 0.313 341 I C 0.277 176.507 176.117 0.189 0.000 1.155 341 I CA -0.929 60.466 61.300 0.158 0.000 0.977 341 I CB 1.992 40.082 38.000 0.150 0.000 1.248 341 I HN 0.560 nan 8.210 nan 0.000 0.453 342 S N 2.866 118.678 115.700 0.188 0.000 3.405 342 S HA -0.181 4.289 4.470 -0.001 0.000 0.373 342 S C 0.590 175.273 174.600 0.137 0.000 0.939 342 S CA 1.326 59.649 58.200 0.205 0.000 1.295 342 S CB -1.367 62.034 63.200 0.336 0.000 0.919 342 S HN 1.003 nan 8.310 nan 0.000 0.535 343 E N -1.135 119.121 120.200 0.094 0.000 2.660 343 E HA -0.303 4.047 4.350 -0.001 0.000 0.260 343 E C 1.114 177.763 176.600 0.081 0.000 1.122 343 E CA 1.502 57.943 56.400 0.068 0.000 0.755 343 E CB -2.023 27.706 29.700 0.049 0.000 1.345 343 E HN 1.891 nan 8.360 nan 0.000 0.421 344 G N -0.416 108.451 108.800 0.110 0.000 2.213 344 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.236 344 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.236 344 G C 0.891 175.871 174.900 0.133 0.000 0.991 344 G CA 0.509 45.680 45.100 0.118 0.000 0.629 344 G HN 0.378 nan 8.290 nan 0.000 0.517 345 Q N 0.170 120.052 119.800 0.137 0.000 2.224 345 Q HA 0.279 4.619 4.340 -0.001 0.000 0.203 345 Q C 1.594 177.722 176.000 0.214 0.000 0.970 345 Q CA 1.001 56.890 55.803 0.144 0.000 0.865 345 Q CB 0.143 28.947 28.738 0.110 0.000 0.922 345 Q HN 0.677 nan 8.270 nan 0.000 0.445 346 G N -0.416 108.537 108.800 0.256 0.000 2.600 346 G HA2 0.540 4.500 3.960 -0.001 0.000 0.303 346 G HA3 0.540 4.500 3.960 -0.001 0.000 0.303 346 G C -1.845 173.264 174.900 0.349 0.000 1.253 346 G CA -0.523 44.768 45.100 0.319 0.000 0.974 346 G HN 0.098 nan 8.290 nan 0.000 0.483 347 F N 0.708 120.735 119.950 0.129 0.000 2.730 347 F HA 0.568 5.095 4.527 -0.001 0.000 0.335 347 F C -0.516 175.344 175.800 0.101 0.000 1.212 347 F CA -0.986 57.078 58.000 0.105 0.000 1.016 347 F CB 1.940 40.981 39.000 0.068 0.000 1.290 347 F HN 0.417 nan 8.300 nan 0.000 0.495 348 M N 6.281 125.734 119.600 -0.246 0.000 2.157 348 M HA 0.332 4.812 4.480 -0.001 0.000 0.354 348 M C 0.015 176.108 176.300 -0.346 0.000 1.170 348 M CA -0.439 54.774 55.300 -0.144 0.000 1.060 348 M CB 1.165 33.794 32.600 0.049 0.000 1.615 348 M HN 0.776 nan 8.290 nan 0.000 0.460 349 T N 1.276 115.730 114.554 -0.166 0.000 2.900 349 T HA 0.170 4.519 4.350 -0.001 0.000 0.307 349 T C 0.974 175.636 174.700 -0.064 0.000 1.065 349 T CA -0.412 61.599 62.100 -0.149 0.000 1.105 349 T CB 1.000 69.894 68.868 0.044 0.000 0.979 349 T HN 0.922 nan 8.240 nan 0.000 0.544 350 R N 0.692 121.044 120.500 -0.247 0.000 2.120 350 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 350 R C 2.261 178.466 176.300 -0.159 0.000 1.123 350 R CA 1.702 57.529 56.100 -0.455 0.000 0.975 350 R CB -0.199 29.536 30.300 -0.942 0.000 0.866 350 R HN 0.950 nan 8.270 nan 0.000 0.446 351 E N -0.572 119.595 120.200 -0.055 0.000 2.208 351 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 351 E C 1.523 178.191 176.600 0.113 0.000 0.988 351 E CA 0.649 57.064 56.400 0.025 0.000 0.828 351 E CB -0.068 29.660 29.700 0.047 0.000 0.763 351 E HN 0.327 nan 8.360 nan 0.000 0.478 352 F N 1.112 121.067 119.950 0.009 0.000 2.128 352 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 352 F C 1.848 177.672 175.800 0.041 0.000 1.100 352 F CA 1.012 59.027 58.000 0.026 0.000 1.260 352 F CB -0.343 38.670 39.000 0.022 0.000 1.009 352 F HN -0.029 nan 8.300 nan 0.000 0.476 353 L N 0.431 121.629 121.223 -0.042 0.000 2.046 353 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 353 L C 2.493 179.343 176.870 -0.032 0.000 1.077 353 L CA 1.803 56.600 54.840 -0.071 0.000 0.747 353 L CB -0.603 41.552 42.059 0.159 0.000 0.896 353 L HN 0.101 nan 8.230 nan 0.000 0.432 354 K N -0.542 119.863 120.400 0.010 0.000 2.442 354 K HA -0.120 4.200 4.320 -0.001 0.000 0.198 354 K C 2.028 178.625 176.600 -0.006 0.000 1.042 354 K CA 1.234 57.536 56.287 0.024 0.000 0.958 354 K CB 0.167 32.678 32.500 0.019 0.000 0.766 354 K HN 0.409 nan 8.250 nan 0.000 0.474 355 S N 0.072 115.739 115.700 -0.055 0.000 2.444 355 S HA 0.001 4.471 4.470 -0.001 0.000 0.223 355 S C 1.684 176.231 174.600 -0.089 0.000 1.054 355 S CA 0.215 58.383 58.200 -0.054 0.000 0.947 355 S CB -0.526 62.652 63.200 -0.037 0.000 0.850 355 S HN 0.287 nan 8.310 nan 0.000 0.527 356 L N 0.586 121.673 121.223 -0.227 0.000 2.589 356 L HA -0.424 3.915 4.340 -0.001 0.000 0.229 356 L C 2.129 178.962 176.870 -0.062 0.000 1.428 356 L CA 2.615 57.323 54.840 -0.221 0.000 0.777 356 L CB -0.576 41.391 42.059 -0.154 0.000 1.157 356 L HN 0.564 nan 8.230 nan 0.000 0.403 357 R N -3.456 117.067 120.500 0.040 0.000 2.917 357 R HA 0.249 4.589 4.340 -0.001 0.000 0.092 357 R C 0.611 176.952 176.300 0.068 0.000 0.538 357 R CA -0.100 56.047 56.100 0.078 0.000 0.340 357 R CB 0.267 30.675 30.300 0.180 0.000 0.324 357 R HN -0.081 nan 8.270 nan 0.000 0.318 358 K N -0.875 119.572 120.400 0.077 0.000 2.424 358 K HA 0.280 4.600 4.320 -0.001 0.000 0.200 358 K C -1.570 175.012 176.600 -0.030 0.000 1.279 358 K CA 0.039 56.334 56.287 0.014 0.000 0.918 358 K CB 0.619 33.117 32.500 -0.004 0.000 1.287 358 K HN 0.178 nan 8.250 nan 0.000 0.502 359 P HA 0.063 nan 4.420 nan 0.000 0.220 359 P C 0.663 177.817 177.300 -0.244 0.000 1.154 359 P CA 0.749 63.691 63.100 -0.264 0.000 0.837 359 P CB 0.236 31.655 31.700 -0.467 0.000 0.815 360 F N -0.798 119.213 119.950 0.101 0.000 2.569 360 F HA 0.246 4.772 4.527 -0.001 0.000 0.295 360 F C 2.150 178.074 175.800 0.206 0.000 1.115 360 F CA 0.514 58.664 58.000 0.249 0.000 1.450 360 F CB -1.095 37.961 39.000 0.093 0.000 1.107 360 F HN -0.123 nan 8.300 nan 0.000 0.563 361 G N -0.720 108.221 108.800 0.235 0.000 3.234 361 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.221 361 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.221 361 G C 0.583 175.544 174.900 0.102 0.000 1.229 361 G CA 0.278 45.459 45.100 0.134 0.000 0.909 361 G HN 0.185 nan 8.290 nan 0.000 0.510 362 D N -1.085 119.373 120.400 0.097 0.000 2.520 362 D HA 0.129 4.768 4.640 -0.001 0.000 0.223 362 D C 1.120 177.388 176.300 -0.054 0.000 1.186 362 D CA -0.392 53.596 54.000 -0.020 0.000 0.821 362 D CB 0.285 40.998 40.800 -0.145 0.000 1.072 362 D HN 0.272 nan 8.370 nan 0.000 0.518 363 F N 0.529 120.528 119.950 0.082 0.000 2.219 363 F HA 0.020 4.547 4.527 -0.001 0.000 0.294 363 F C 2.293 178.151 175.800 0.097 0.000 1.086 363 F CA 0.826 58.898 58.000 0.120 0.000 1.330 363 F CB 0.172 39.313 39.000 0.234 0.000 1.047 363 F HN -0.097 nan 8.300 nan 0.000 0.495 364 M N -0.772 119.003 119.600 0.291 0.000 2.394 364 M HA -0.033 4.447 4.480 -0.001 0.000 0.266 364 M C 1.972 178.389 176.300 0.196 0.000 1.098 364 M CA 0.871 56.271 55.300 0.166 0.000 1.149 364 M CB -0.919 31.800 32.600 0.198 0.000 1.369 364 M HN 0.010 nan 8.290 nan 0.000 0.450 365 E N 0.700 121.056 120.200 0.260 0.000 2.086 365 E HA -0.187 4.162 4.350 -0.001 0.000 0.200 365 E C -0.621 176.095 176.600 0.192 0.000 1.012 365 E CA 1.693 58.260 56.400 0.277 0.000 0.812 365 E CB -1.621 28.168 29.700 0.148 0.000 0.743 365 E HN 0.328 nan 8.360 nan 0.000 0.453 366 P HA -0.103 nan 4.420 nan 0.000 0.220 366 P C 1.159 178.471 177.300 0.020 0.000 1.148 366 P CA 1.308 64.428 63.100 0.033 0.000 0.803 366 P CB 0.085 31.762 31.700 -0.038 0.000 0.782 367 K N -1.114 119.252 120.400 -0.057 0.000 2.062 367 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 367 K C 1.932 178.514 176.600 -0.031 0.000 1.051 367 K CA 1.291 57.501 56.287 -0.129 0.000 0.941 367 K CB -1.226 31.099 32.500 -0.292 0.000 0.719 367 K HN 0.213 nan 8.250 nan 0.000 0.440 368 F N 2.458 122.455 119.950 0.080 0.000 2.186 368 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 368 F C 2.419 178.268 175.800 0.082 0.000 1.090 368 F CA 1.061 59.108 58.000 0.078 0.000 1.307 368 F CB -0.313 38.723 39.000 0.059 0.000 1.019 368 F HN 0.058 nan 8.300 nan 0.000 0.489 369 E N -0.340 120.021 120.200 0.268 0.000 2.058 369 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 369 E C 2.207 178.927 176.600 0.200 0.000 0.997 369 E CA 1.543 58.058 56.400 0.191 0.000 0.801 369 E CB -0.787 29.004 29.700 0.152 0.000 0.746 369 E HN 0.428 nan 8.360 nan 0.000 0.450 370 F N 1.315 121.300 119.950 0.058 0.000 2.163 370 F HA -0.040 4.486 4.527 -0.001 0.000 0.297 370 F C 2.244 178.113 175.800 0.114 0.000 1.094 370 F CA 1.199 59.235 58.000 0.059 0.000 1.290 370 F CB -0.439 38.557 39.000 -0.008 0.000 1.017 370 F HN -0.050 nan 8.300 nan 0.000 0.483 371 A N 0.291 123.120 122.820 0.016 0.000 1.865 371 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 371 A C 2.297 179.874 177.584 -0.011 0.000 1.191 371 A CA 2.416 54.435 52.037 -0.031 0.000 0.623 371 A CB -1.490 17.567 19.000 0.095 0.000 0.826 371 A HN 0.268 nan 8.150 nan 0.000 0.444 372 V N -0.066 119.885 119.914 0.062 0.000 2.392 372 V HA -0.302 3.817 4.120 -0.001 0.000 0.249 372 V C 2.430 178.517 176.094 -0.011 0.000 1.059 372 V CA 2.510 64.840 62.300 0.051 0.000 1.051 372 V CB -0.752 31.118 31.823 0.079 0.000 0.658 372 V HN 0.557 nan 8.190 nan 0.000 0.455 373 K N -0.930 119.444 120.400 -0.042 0.000 2.044 373 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 373 K C 2.059 178.577 176.600 -0.137 0.000 1.049 373 K CA 1.272 57.520 56.287 -0.066 0.000 0.945 373 K CB -0.289 32.200 32.500 -0.019 0.000 0.724 373 K HN 0.371 nan 8.250 nan 0.000 0.440 374 F N 2.772 122.428 119.950 -0.490 0.000 2.171 374 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 374 F C 1.637 177.263 175.800 -0.289 0.000 1.090 374 F CA 1.341 59.020 58.000 -0.535 0.000 1.293 374 F CB -0.100 38.292 39.000 -1.013 0.000 1.013 374 F HN 0.038 nan 8.300 nan 0.000 0.486 375 N N 0.701 119.336 118.700 -0.108 0.000 2.289 375 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 375 N C 1.982 177.404 175.510 -0.147 0.000 1.016 375 N CA 1.091 54.080 53.050 -0.103 0.000 0.872 375 N CB -0.665 37.820 38.487 -0.003 0.000 0.973 375 N HN 0.394 nan 8.380 nan 0.000 0.433 376 A N 1.086 123.821 122.820 -0.142 0.000 2.024 376 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 376 A C 2.181 179.665 177.584 -0.167 0.000 1.164 376 A CA 0.820 52.785 52.037 -0.120 0.000 0.643 376 A CB -0.624 18.319 19.000 -0.094 0.000 0.806 376 A HN 0.254 nan 8.150 nan 0.000 0.451 377 L N -0.926 120.126 121.223 -0.284 0.000 2.456 377 L HA -0.085 4.255 4.340 -0.001 0.000 0.224 377 L C 0.184 176.901 176.870 -0.256 0.000 1.148 377 L CA 0.680 55.322 54.840 -0.330 0.000 0.825 377 L CB -0.727 40.997 42.059 -0.558 0.000 0.937 377 L HN 0.499 nan 8.230 nan 0.000 0.450 378 E N 0.832 120.914 120.200 -0.197 0.000 2.252 378 E HA -0.214 4.135 4.350 -0.001 0.000 0.218 378 E C -0.378 176.196 176.600 -0.044 0.000 1.253 378 E CA 0.047 56.394 56.400 -0.089 0.000 0.705 378 E CB -1.650 28.037 29.700 -0.021 0.000 1.172 378 E HN 0.455 nan 8.360 nan 0.000 0.369 379 L N 1.218 122.346 121.223 -0.159 0.000 2.399 379 L HA 0.351 4.690 4.340 -0.001 0.000 0.266 379 L C 0.842 177.695 176.870 -0.029 0.000 1.114 379 L CA -0.535 54.234 54.840 -0.118 0.000 0.804 379 L CB 0.567 42.467 42.059 -0.265 0.000 1.146 379 L HN 0.168 nan 8.230 nan 0.000 0.451 380 D N -1.266 119.132 120.400 -0.004 0.000 2.449 380 D HA 0.155 4.794 4.640 -0.001 0.000 0.250 380 D C 0.310 176.571 176.300 -0.066 0.000 1.050 380 D CA -0.678 53.310 54.000 -0.021 0.000 1.024 380 D CB 0.778 41.553 40.800 -0.043 0.000 1.218 380 D HN 0.343 nan 8.370 nan 0.000 0.566 381 D N -0.313 120.063 120.400 -0.039 0.000 2.149 381 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 381 D C 1.921 177.998 176.300 -0.371 0.000 1.001 381 D CA 2.337 56.280 54.000 -0.095 0.000 0.849 381 D CB -0.284 40.690 40.800 0.289 0.000 0.939 381 D HN 0.530 nan 8.370 nan 0.000 0.449 382 S N 0.497 115.875 115.700 -0.536 0.000 2.419 382 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 382 S C 1.446 175.884 174.600 -0.270 0.000 1.016 382 S CA 0.948 58.753 58.200 -0.659 0.000 0.974 382 S CB 0.030 62.723 63.200 -0.845 0.000 0.786 382 S HN 0.123 nan 8.310 nan 0.000 0.492 383 D N 2.051 122.342 120.400 -0.182 0.000 2.106 383 D HA 0.093 4.732 4.640 -0.001 0.000 0.203 383 D C 2.098 178.391 176.300 -0.011 0.000 0.977 383 D CA 0.954 54.913 54.000 -0.068 0.000 0.844 383 D CB -0.504 40.259 40.800 -0.062 0.000 1.002 383 D HN 0.353 nan 8.370 nan 0.000 0.461 384 L N 1.251 122.448 121.223 -0.044 0.000 2.081 384 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 384 L C 2.605 179.477 176.870 0.003 0.000 1.080 384 L CA 1.155 56.038 54.840 0.071 0.000 0.754 384 L CB -0.493 41.600 42.059 0.057 0.000 0.893 384 L HN -0.024 nan 8.230 nan 0.000 0.433 385 A N 0.417 123.065 122.820 -0.287 0.000 1.908 385 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 385 A C 2.196 179.890 177.584 0.184 0.000 1.181 385 A CA 1.770 53.717 52.037 -0.150 0.000 0.627 385 A CB -0.618 18.273 19.000 -0.181 0.000 0.818 385 A HN 0.415 nan 8.150 nan 0.000 0.445 386 I N -2.226 118.440 120.570 0.160 0.000 2.406 386 I HA -0.128 4.041 4.170 -0.001 0.000 0.249 386 I C 2.340 178.612 176.117 0.257 0.000 1.122 386 I CA 1.092 62.519 61.300 0.212 0.000 1.431 386 I CB -0.430 37.671 38.000 0.169 0.000 1.087 386 I HN 0.373 nan 8.210 nan 0.000 0.424 387 F N 2.277 122.297 119.950 0.116 0.000 2.095 387 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 387 F C 2.356 178.240 175.800 0.139 0.000 1.104 387 F CA 1.526 59.607 58.000 0.135 0.000 1.232 387 F CB -0.241 38.847 39.000 0.147 0.000 0.987 387 F HN -0.106 nan 8.300 nan 0.000 0.475 388 I N 0.606 121.208 120.570 0.052 0.000 2.361 388 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 388 I C 2.659 178.812 176.117 0.060 0.000 1.133 388 I CA 1.406 62.687 61.300 -0.031 0.000 1.413 388 I CB -2.067 35.974 38.000 0.069 0.000 1.073 388 I HN 0.258 nan 8.210 nan 0.000 0.424 389 A N 0.577 123.509 122.820 0.187 0.000 1.873 389 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 389 A C 2.530 180.151 177.584 0.062 0.000 1.186 389 A CA 1.522 53.657 52.037 0.162 0.000 0.616 389 A CB -0.901 18.212 19.000 0.187 0.000 0.823 389 A HN 0.216 nan 8.150 nan 0.000 0.442 390 V N 0.611 120.551 119.914 0.043 0.000 2.287 390 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 390 V C 2.446 178.513 176.094 -0.045 0.000 1.053 390 V CA 2.197 64.513 62.300 0.026 0.000 1.027 390 V CB -0.829 31.033 31.823 0.065 0.000 0.646 390 V HN 0.584 nan 8.190 nan 0.000 0.447 391 I N -0.320 120.143 120.570 -0.177 0.000 2.113 391 I HA -0.330 3.840 4.170 -0.001 0.000 0.242 391 I C 2.329 178.405 176.117 -0.068 0.000 1.064 391 I CA 2.117 63.301 61.300 -0.193 0.000 1.320 391 I CB -0.453 37.340 38.000 -0.344 0.000 1.028 391 I HN 0.250 nan 8.210 nan 0.000 0.406 392 I N 0.200 120.750 120.570 -0.033 0.000 2.226 392 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 392 I C 1.267 177.428 176.117 0.074 0.000 1.100 392 I CA 0.881 62.193 61.300 0.020 0.000 1.374 392 I CB -0.150 37.843 38.000 -0.011 0.000 1.057 392 I HN 0.174 nan 8.210 nan 0.000 0.413 393 L N 1.482 122.747 121.223 0.070 0.000 2.672 393 L HA 0.100 4.440 4.340 -0.001 0.000 0.238 393 L C 1.471 178.374 176.870 0.056 0.000 1.392 393 L CA 0.485 55.380 54.840 0.092 0.000 1.238 393 L CB -0.992 41.126 42.059 0.098 0.000 1.548 393 L HN 0.195 nan 8.230 nan 0.000 0.423 394 S N 0.885 116.609 115.700 0.040 0.000 2.374 394 S HA 0.103 4.572 4.470 -0.001 0.000 0.207 394 S C 1.643 176.251 174.600 0.012 0.000 1.042 394 S CA 1.296 59.506 58.200 0.016 0.000 1.034 394 S CB 0.049 63.248 63.200 -0.003 0.000 1.018 394 S HN 0.723 nan 8.310 nan 0.000 0.419 395 G N 1.224 110.024 108.800 -0.000 0.000 2.253 395 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.209 395 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.209 395 G C 0.255 175.138 174.900 -0.028 0.000 0.997 395 G CA 0.507 45.603 45.100 -0.007 0.000 0.640 395 G HN 0.615 nan 8.290 nan 0.000 0.496 396 D N 0.131 120.505 120.400 -0.043 0.000 2.501 396 D HA 0.186 4.825 4.640 -0.001 0.000 0.226 396 D C 0.407 176.634 176.300 -0.122 0.000 1.198 396 D CA -0.474 53.487 54.000 -0.064 0.000 0.830 396 D CB 0.213 40.985 40.800 -0.047 0.000 1.014 396 D HN 0.160 nan 8.370 nan 0.000 0.496 397 R N 1.773 122.186 120.500 -0.146 0.000 2.389 397 R HA 0.295 4.634 4.340 -0.001 0.000 0.295 397 R C -2.404 173.694 176.300 -0.337 0.000 1.075 397 R CA -2.041 53.878 56.100 -0.302 0.000 1.005 397 R CB -0.202 29.973 30.300 -0.209 0.000 0.987 397 R HN 0.054 nan 8.270 nan 0.000 0.452 398 P HA -0.047 nan 4.420 nan 0.000 0.256 398 P C 0.653 177.868 177.300 -0.142 0.000 1.173 398 P CA 1.164 64.080 63.100 -0.306 0.000 0.768 398 P CB 0.284 31.779 31.700 -0.343 0.000 0.758 399 G N 2.345 111.108 108.800 -0.062 0.000 2.175 399 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 399 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 399 G C 0.055 174.952 174.900 -0.005 0.000 0.982 399 G CA -0.553 44.542 45.100 -0.008 0.000 0.641 399 G HN 0.463 nan 8.290 nan 0.000 0.527 400 L N 0.906 122.115 121.223 -0.024 0.000 2.499 400 L HA 0.213 4.552 4.340 -0.001 0.000 0.273 400 L C 2.177 179.038 176.870 -0.014 0.000 1.195 400 L CA -0.357 54.473 54.840 -0.016 0.000 0.882 400 L CB 0.506 42.551 42.059 -0.024 0.000 1.133 400 L HN 0.134 nan 8.230 nan 0.000 0.483 401 L N 2.306 123.522 121.223 -0.012 0.000 2.068 401 L HA -0.017 4.323 4.340 -0.001 0.000 0.204 401 L C 0.904 177.765 176.870 -0.016 0.000 1.076 401 L CA 0.966 55.799 54.840 -0.013 0.000 0.753 401 L CB -0.192 41.859 42.059 -0.014 0.000 0.910 401 L HN 0.649 nan 8.230 nan 0.000 0.439 402 N N -0.509 118.179 118.700 -0.020 0.000 2.626 402 N HA 0.177 4.916 4.740 -0.001 0.000 0.249 402 N C 0.382 175.881 175.510 -0.018 0.000 1.021 402 N CA -0.060 52.978 53.050 -0.019 0.000 0.886 402 N CB 1.937 40.410 38.487 -0.023 0.000 1.149 402 N HN -0.224 nan 8.380 nan 0.000 0.517 403 V N 3.252 123.158 119.914 -0.014 0.000 2.323 403 V HA -0.117 4.003 4.120 -0.001 0.000 0.244 403 V C 2.509 178.600 176.094 -0.005 0.000 1.041 403 V CA 1.127 63.421 62.300 -0.010 0.000 1.025 403 V CB -0.291 31.526 31.823 -0.011 0.000 0.656 403 V HN 0.591 nan 8.190 nan 0.000 0.451 404 K N 0.614 121.012 120.400 -0.004 0.000 2.015 404 K HA -0.212 4.107 4.320 -0.001 0.000 0.220 404 K C 0.141 176.742 176.600 0.002 0.000 1.055 404 K CA 2.751 59.038 56.287 -0.000 0.000 0.951 404 K CB -1.727 30.772 32.500 -0.002 0.000 0.725 404 K HN 0.387 nan 8.250 nan 0.000 0.449 405 P HA -0.169 nan 4.420 nan 0.000 0.216 405 P C 1.869 179.173 177.300 0.006 0.000 1.153 405 P CA 1.503 64.602 63.100 -0.002 0.000 0.858 405 P CB -0.203 31.488 31.700 -0.014 0.000 0.789 406 I N 0.110 120.684 120.570 0.005 0.000 2.226 406 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 406 I C 2.592 178.727 176.117 0.030 0.000 1.100 406 I CA 1.575 62.888 61.300 0.021 0.000 1.374 406 I CB -0.681 37.329 38.000 0.018 0.000 1.057 406 I HN -0.014 nan 8.210 nan 0.000 0.413 407 E N 0.630 120.844 120.200 0.022 0.000 2.110 407 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 407 E C 1.639 178.258 176.600 0.032 0.000 0.988 407 E CA 1.259 57.675 56.400 0.027 0.000 0.804 407 E CB -0.026 29.686 29.700 0.019 0.000 0.745 407 E HN 0.460 nan 8.360 nan 0.000 0.458 408 D N 0.414 120.831 120.400 0.027 0.000 2.144 408 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 408 D C 1.924 178.245 176.300 0.035 0.000 0.978 408 D CA 0.727 54.743 54.000 0.027 0.000 0.833 408 D CB -0.055 40.756 40.800 0.019 0.000 0.961 408 D HN 0.205 nan 8.370 nan 0.000 0.470 409 I N 0.543 121.137 120.570 0.039 0.000 2.202 409 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 409 I C 2.578 178.732 176.117 0.061 0.000 1.091 409 I CA 0.903 62.233 61.300 0.050 0.000 1.368 409 I CB -0.171 37.865 38.000 0.060 0.000 1.058 409 I HN -0.021 nan 8.210 nan 0.000 0.410 410 Q N 0.849 120.687 119.800 0.063 0.000 2.084 410 Q HA -0.301 4.038 4.340 -0.001 0.000 0.202 410 Q C 1.776 177.825 176.000 0.081 0.000 0.978 410 Q CA 2.332 58.179 55.803 0.073 0.000 0.844 410 Q CB -0.061 28.715 28.738 0.064 0.000 0.898 410 Q HN 0.483 nan 8.270 nan 0.000 0.426 411 D N 0.061 120.502 120.400 0.068 0.000 2.106 411 D HA -0.250 4.389 4.640 -0.001 0.000 0.191 411 D C 1.667 178.011 176.300 0.073 0.000 0.997 411 D CA 1.904 55.947 54.000 0.071 0.000 0.834 411 D CB -0.378 40.453 40.800 0.052 0.000 0.956 411 D HN 0.247 nan 8.370 nan 0.000 0.448 412 N N -0.682 118.053 118.700 0.059 0.000 2.069 412 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 412 N C 1.936 177.486 175.510 0.067 0.000 1.031 412 N CA 1.258 54.339 53.050 0.052 0.000 0.852 412 N CB -0.335 38.177 38.487 0.042 0.000 1.018 412 N HN 0.296 nan 8.380 nan 0.000 0.423 413 L N -0.063 121.210 121.223 0.083 0.000 2.083 413 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 413 L C 2.201 179.151 176.870 0.134 0.000 1.083 413 L CA 0.742 55.645 54.840 0.105 0.000 0.752 413 L CB -0.384 41.742 42.059 0.111 0.000 0.899 413 L HN 0.267 nan 8.230 nan 0.000 0.433 414 L N -0.796 120.518 121.223 0.153 0.000 2.093 414 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 414 L C 2.678 179.634 176.870 0.144 0.000 1.085 414 L CA 1.138 56.122 54.840 0.240 0.000 0.755 414 L CB -0.353 41.866 42.059 0.267 0.000 0.904 414 L HN 0.361 nan 8.230 nan 0.000 0.435 415 Q N -0.360 119.481 119.800 0.068 0.000 2.119 415 Q HA -0.189 4.150 4.340 -0.001 0.000 0.201 415 Q C 2.261 178.235 176.000 -0.043 0.000 0.972 415 Q CA 1.446 57.241 55.803 -0.013 0.000 0.847 415 Q CB 0.021 28.764 28.738 0.008 0.000 0.903 415 Q HN 0.543 nan 8.270 nan 0.000 0.433 416 A N 0.466 123.293 122.820 0.011 0.000 1.897 416 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 416 A C 1.925 179.509 177.584 -0.000 0.000 1.181 416 A CA 1.001 53.047 52.037 0.015 0.000 0.620 416 A CB -0.595 18.439 19.000 0.057 0.000 0.821 416 A HN 0.447 nan 8.150 nan 0.000 0.443 417 L N 0.142 121.389 121.223 0.039 0.000 2.017 417 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 417 L C 2.309 179.099 176.870 -0.133 0.000 1.073 417 L CA 2.702 57.580 54.840 0.063 0.000 0.745 417 L CB -0.626 41.597 42.059 0.273 0.000 0.894 417 L HN 0.607 nan 8.230 nan 0.000 0.432 418 E N -0.780 119.141 120.200 -0.464 0.000 2.049 418 E HA -0.303 4.046 4.350 -0.001 0.000 0.198 418 E C 2.186 178.559 176.600 -0.379 0.000 1.007 418 E CA 1.906 57.776 56.400 -0.883 0.000 0.809 418 E CB -0.350 28.729 29.700 -1.035 0.000 0.749 418 E HN 0.407 nan 8.360 nan 0.000 0.450 419 L N 1.193 122.280 121.223 -0.227 0.000 2.017 419 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 419 L C 2.467 179.289 176.870 -0.081 0.000 1.073 419 L CA 2.256 57.021 54.840 -0.125 0.000 0.745 419 L CB -0.938 41.074 42.059 -0.079 0.000 0.894 419 L HN 0.232 nan 8.230 nan 0.000 0.432 420 Q N -0.479 119.283 119.800 -0.063 0.000 2.084 420 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 420 Q C 2.114 178.112 176.000 -0.004 0.000 0.978 420 Q CA 2.102 57.888 55.803 -0.027 0.000 0.844 420 Q CB -0.527 28.205 28.738 -0.011 0.000 0.898 420 Q HN 0.613 nan 8.270 nan 0.000 0.426 421 L N -0.207 121.001 121.223 -0.026 0.000 2.093 421 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 421 L C 2.232 179.123 176.870 0.035 0.000 1.085 421 L CA 1.241 56.080 54.840 -0.002 0.000 0.755 421 L CB -0.305 41.732 42.059 -0.036 0.000 0.904 421 L HN 0.165 nan 8.230 nan 0.000 0.435 422 K N 0.280 120.668 120.400 -0.020 0.000 2.305 422 K HA -0.000 4.319 4.320 -0.001 0.000 0.199 422 K C 1.875 178.477 176.600 0.003 0.000 1.047 422 K CA 0.844 57.126 56.287 -0.008 0.000 0.976 422 K CB 0.004 32.477 32.500 -0.046 0.000 0.765 422 K HN 0.167 nan 8.250 nan 0.000 0.474 423 L N -0.102 121.118 121.223 -0.006 0.000 2.209 423 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 423 L C 1.574 178.431 176.870 -0.022 0.000 1.094 423 L CA 0.850 55.680 54.840 -0.017 0.000 0.790 423 L CB -0.135 41.909 42.059 -0.025 0.000 0.932 423 L HN 0.175 nan 8.230 nan 0.000 0.447 424 N N -1.067 117.641 118.700 0.014 0.000 2.325 424 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 424 N C -0.215 175.154 175.510 -0.235 0.000 1.088 424 N CA 0.472 53.483 53.050 -0.065 0.000 0.879 424 N CB 0.297 38.790 38.487 0.010 0.000 0.983 424 N HN 0.258 nan 8.380 nan 0.000 0.471 425 H N -1.771 117.264 119.070 -0.059 0.000 2.514 425 H HA 0.301 4.856 4.556 -0.001 0.000 0.226 425 H C -2.006 173.297 175.328 -0.043 0.000 1.421 425 H CA -1.366 54.649 56.048 -0.054 0.000 1.394 425 H CB 1.305 31.031 29.762 -0.061 0.000 1.701 425 H HN 0.111 nan 8.280 nan 0.000 0.515 426 P HA -0.183 nan 4.420 nan 0.000 0.216 426 P C 0.968 178.277 177.300 0.015 0.000 1.150 426 P CA 1.306 64.413 63.100 0.011 0.000 0.843 426 P CB 0.510 32.202 31.700 -0.013 0.000 0.787 427 E N -1.156 119.053 120.200 0.016 0.000 2.479 427 E HA 0.089 4.438 4.350 -0.001 0.000 0.193 427 E C 0.299 176.912 176.600 0.021 0.000 1.049 427 E CA 0.254 56.661 56.400 0.011 0.000 0.870 427 E CB -0.076 29.624 29.700 -0.000 0.000 0.944 427 E HN 0.063 nan 8.360 nan 0.000 0.492 428 S N 1.397 117.123 115.700 0.044 0.000 2.434 428 S HA 0.168 4.637 4.470 -0.001 0.000 0.318 428 S C -0.192 174.415 174.600 0.012 0.000 1.062 428 S CA -0.276 57.942 58.200 0.029 0.000 1.116 428 S CB 0.521 63.749 63.200 0.048 0.000 0.977 428 S HN 0.045 nan 8.310 nan 0.000 0.480 429 S N 3.640 119.343 115.700 0.005 0.000 2.531 429 S HA 0.125 4.594 4.470 -0.001 0.000 0.279 429 S C 0.535 175.140 174.600 0.008 0.000 1.305 429 S CA 0.083 58.288 58.200 0.008 0.000 1.058 429 S CB 0.050 63.253 63.200 0.006 0.000 0.899 429 S HN 0.799 nan 8.310 nan 0.000 0.493 430 Q N 1.613 121.430 119.800 0.028 0.000 2.480 430 Q HA -0.220 4.120 4.340 -0.001 0.000 0.265 430 Q C 0.669 176.686 176.000 0.029 0.000 1.072 430 Q CA 0.748 56.578 55.803 0.045 0.000 1.018 430 Q CB -2.158 26.595 28.738 0.026 0.000 1.433 430 Q HN 0.792 nan 8.270 nan 0.000 0.513 431 L N -0.543 120.685 121.223 0.009 0.000 2.079 431 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 431 L C 1.866 178.737 176.870 0.001 0.000 1.081 431 L CA 2.255 57.063 54.840 -0.054 0.000 0.752 431 L CB -0.516 41.462 42.059 -0.136 0.000 0.896 431 L HN 0.341 nan 8.230 nan 0.000 0.433 432 F N 0.531 120.425 119.950 -0.094 0.000 2.043 432 F HA -0.267 4.260 4.527 -0.001 0.000 0.297 432 F C 2.372 178.152 175.800 -0.033 0.000 1.121 432 F CA 1.801 59.765 58.000 -0.059 0.000 1.199 432 F CB -1.074 37.911 39.000 -0.025 0.000 0.968 432 F HN 0.163 nan 8.300 nan 0.000 0.478 433 A N 0.266 123.039 122.820 -0.080 0.000 1.902 433 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 433 A C 2.270 179.778 177.584 -0.127 0.000 1.181 433 A CA 1.917 53.853 52.037 -0.169 0.000 0.623 433 A CB -0.717 18.256 19.000 -0.044 0.000 0.818 433 A HN 0.499 nan 8.150 nan 0.000 0.443 434 K N -0.934 119.417 120.400 -0.081 0.000 2.097 434 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 434 K C 1.896 178.439 176.600 -0.095 0.000 1.050 434 K CA 1.289 57.531 56.287 -0.075 0.000 0.938 434 K CB -0.360 32.094 32.500 -0.076 0.000 0.718 434 K HN 0.422 nan 8.250 nan 0.000 0.442 435 L N 1.546 122.677 121.223 -0.153 0.000 2.056 435 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 435 L C 1.913 178.727 176.870 -0.093 0.000 1.078 435 L CA 1.395 56.108 54.840 -0.211 0.000 0.749 435 L CB -0.372 41.490 42.059 -0.329 0.000 0.901 435 L HN 0.079 nan 8.230 nan 0.000 0.433 436 L N -0.772 120.386 121.223 -0.109 0.000 2.042 436 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 436 L C 2.651 179.553 176.870 0.052 0.000 1.076 436 L CA 1.482 56.312 54.840 -0.017 0.000 0.749 436 L CB -0.774 41.160 42.059 -0.207 0.000 0.893 436 L HN 0.405 nan 8.230 nan 0.000 0.432 437 Q N -0.148 119.660 119.800 0.013 0.000 2.234 437 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 437 Q C 2.060 178.130 176.000 0.116 0.000 0.980 437 Q CA 0.920 56.751 55.803 0.047 0.000 0.869 437 Q CB -0.138 28.615 28.738 0.026 0.000 0.912 437 Q HN 0.348 nan 8.270 nan 0.000 0.436 438 K N 0.678 121.185 120.400 0.178 0.000 2.280 438 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 438 K C 1.796 178.573 176.600 0.295 0.000 1.047 438 K CA 0.936 57.419 56.287 0.327 0.000 0.942 438 K CB -0.190 32.609 32.500 0.499 0.000 0.739 438 K HN 0.360 nan 8.250 nan 0.000 0.457 439 M N 0.487 120.242 119.600 0.258 0.000 2.346 439 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 439 M C 2.068 178.413 176.300 0.073 0.000 1.064 439 M CA 1.864 57.272 55.300 0.179 0.000 1.083 439 M CB -0.612 32.083 32.600 0.158 0.000 1.399 439 M HN 0.217 nan 8.290 nan 0.000 0.435 440 T N -2.847 111.751 114.554 0.073 0.000 2.985 440 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 440 T C 0.993 175.699 174.700 0.011 0.000 1.076 440 T CA 1.499 63.621 62.100 0.038 0.000 1.135 440 T CB -0.316 68.577 68.868 0.042 0.000 0.890 440 T HN 0.287 nan 8.240 nan 0.000 0.480 441 D N 1.163 121.576 120.400 0.023 0.000 2.224 441 D HA 0.109 4.748 4.640 -0.001 0.000 0.205 441 D C 1.985 178.122 176.300 -0.273 0.000 0.965 441 D CA 0.614 54.587 54.000 -0.044 0.000 0.852 441 D CB -0.238 40.647 40.800 0.142 0.000 0.947 441 D HN 0.365 nan 8.370 nan 0.000 0.494 442 L N 0.256 121.301 121.223 -0.296 0.000 2.093 442 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 442 L C 2.434 179.241 176.870 -0.105 0.000 1.085 442 L CA 0.742 55.396 54.840 -0.311 0.000 0.755 442 L CB -0.260 41.680 42.059 -0.198 0.000 0.904 442 L HN -0.008 nan 8.230 nan 0.000 0.435 443 R N 0.350 120.821 120.500 -0.047 0.000 2.073 443 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 443 R C 2.237 178.539 176.300 0.003 0.000 1.134 443 R CA 1.177 57.281 56.100 0.006 0.000 0.952 443 R CB -0.647 29.662 30.300 0.015 0.000 0.850 443 R HN 0.505 nan 8.270 nan 0.000 0.433 444 Q N 0.399 120.183 119.800 -0.026 0.000 2.170 444 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 444 Q C 2.164 178.136 176.000 -0.045 0.000 0.976 444 Q CA 0.834 56.621 55.803 -0.026 0.000 0.858 444 Q CB -0.233 28.489 28.738 -0.027 0.000 0.907 444 Q HN 0.291 nan 8.270 nan 0.000 0.433 445 I N 0.611 121.120 120.570 -0.101 0.000 2.142 445 I HA -0.202 3.967 4.170 -0.001 0.000 0.240 445 I C 2.520 178.611 176.117 -0.042 0.000 1.078 445 I CA 0.810 62.008 61.300 -0.169 0.000 1.343 445 I CB -1.425 36.353 38.000 -0.370 0.000 1.046 445 I HN -0.029 nan 8.210 nan 0.000 0.405 446 V N 1.459 121.422 119.914 0.081 0.000 2.219 446 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 446 V C 2.808 179.000 176.094 0.163 0.000 1.053 446 V CA 2.944 65.367 62.300 0.204 0.000 1.009 446 V CB -1.494 30.437 31.823 0.181 0.000 0.636 446 V HN 0.612 nan 8.190 nan 0.000 0.445 447 T N -0.975 113.635 114.554 0.093 0.000 2.788 447 T HA -0.286 4.063 4.350 -0.001 0.000 0.268 447 T C 1.746 176.457 174.700 0.019 0.000 1.044 447 T CA 1.832 63.968 62.100 0.060 0.000 1.139 447 T CB -0.520 68.371 68.868 0.038 0.000 0.867 447 T HN 0.685 nan 8.240 nan 0.000 0.454 448 E N 0.232 120.433 120.200 0.003 0.000 2.268 448 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 448 E C 2.083 178.640 176.600 -0.072 0.000 0.995 448 E CA 0.959 57.329 56.400 -0.049 0.000 0.836 448 E CB -0.247 29.417 29.700 -0.060 0.000 0.763 448 E HN 0.815 nan 8.360 nan 0.000 0.491 449 H N -0.413 118.606 119.070 -0.085 0.000 2.343 449 H HA 0.009 4.565 4.556 -0.001 0.000 0.303 449 H C 1.943 177.229 175.328 -0.070 0.000 1.068 449 H CA 1.725 57.744 56.048 -0.048 0.000 1.359 449 H CB -0.152 29.662 29.762 0.086 0.000 1.402 449 H HN 0.030 nan 8.280 nan 0.000 0.515 450 V N 1.112 120.997 119.914 -0.048 0.000 2.287 450 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 450 V C 2.252 178.229 176.094 -0.195 0.000 1.053 450 V CA 2.320 64.510 62.300 -0.184 0.000 1.027 450 V CB -0.601 31.195 31.823 -0.045 0.000 0.646 450 V HN 0.564 nan 8.190 nan 0.000 0.447 451 Q N -0.764 118.947 119.800 -0.148 0.000 2.135 451 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 451 Q C 2.309 178.174 176.000 -0.226 0.000 0.981 451 Q CA 1.672 57.383 55.803 -0.154 0.000 0.856 451 Q CB -0.252 28.407 28.738 -0.132 0.000 0.902 451 Q HN 0.553 nan 8.270 nan 0.000 0.425 452 L N -0.141 120.881 121.223 -0.335 0.000 2.027 452 L HA -0.195 4.144 4.340 -0.001 0.000 0.206 452 L C 2.144 178.852 176.870 -0.269 0.000 1.074 452 L CA 0.517 55.053 54.840 -0.506 0.000 0.745 452 L CB -0.151 41.264 42.059 -1.075 0.000 0.898 452 L HN 0.251 nan 8.230 nan 0.000 0.433 453 L N -0.553 120.555 121.223 -0.192 0.000 1.970 453 L HA -0.290 4.049 4.340 -0.001 0.000 0.212 453 L C 2.665 179.468 176.870 -0.113 0.000 1.071 453 L CA 1.737 56.530 54.840 -0.079 0.000 0.751 453 L CB -0.877 41.024 42.059 -0.264 0.000 0.889 453 L HN 0.276 nan 8.230 nan 0.000 0.432 454 Q N -0.649 119.064 119.800 -0.144 0.000 2.197 454 Q HA -0.211 4.129 4.340 -0.001 0.000 0.211 454 Q C 2.308 178.243 176.000 -0.108 0.000 0.993 454 Q CA 1.887 57.625 55.803 -0.108 0.000 0.883 454 Q CB -0.722 27.958 28.738 -0.097 0.000 0.916 454 Q HN 0.430 nan 8.270 nan 0.000 0.418 455 V N 0.979 120.809 119.914 -0.140 0.000 2.343 455 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 455 V C 2.351 178.350 176.094 -0.157 0.000 1.051 455 V CA 1.231 63.441 62.300 -0.150 0.000 1.036 455 V CB -0.525 31.181 31.823 -0.195 0.000 0.654 455 V HN 0.271 nan 8.190 nan 0.000 0.451 456 I N 0.409 120.873 120.570 -0.177 0.000 2.163 456 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 456 I C 2.455 178.497 176.117 -0.125 0.000 1.085 456 I CA 1.881 63.051 61.300 -0.218 0.000 1.347 456 I CB -1.221 36.623 38.000 -0.259 0.000 1.044 456 I HN 0.401 nan 8.210 nan 0.000 0.408 457 K N 1.131 121.483 120.400 -0.081 0.000 2.362 457 K HA -0.206 4.114 4.320 -0.001 0.000 0.202 457 K C 1.808 178.383 176.600 -0.041 0.000 1.045 457 K CA 1.405 57.667 56.287 -0.043 0.000 0.936 457 K CB 0.161 32.642 32.500 -0.031 0.000 0.747 457 K HN 0.363 nan 8.250 nan 0.000 0.467 458 K N -1.426 118.939 120.400 -0.059 0.000 2.306 458 K HA -0.010 4.310 4.320 -0.001 0.000 0.200 458 K C 2.011 178.582 176.600 -0.049 0.000 1.083 458 K CA 0.985 57.242 56.287 -0.049 0.000 0.959 458 K CB 0.198 32.667 32.500 -0.053 0.000 0.994 458 K HN 0.038 nan 8.250 nan 0.000 0.492 459 T N 0.953 115.465 114.554 -0.070 0.000 3.023 459 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 459 T C 0.273 174.952 174.700 -0.034 0.000 1.093 459 T CA 0.834 62.898 62.100 -0.060 0.000 1.129 459 T CB 0.148 68.960 68.868 -0.092 0.000 0.899 459 T HN -0.015 nan 8.240 nan 0.000 0.491 460 E N 2.007 122.185 120.200 -0.036 0.000 3.037 460 E HA 0.184 4.533 4.350 -0.001 0.000 0.220 460 E C 0.725 177.325 176.600 0.000 0.000 1.142 460 E CA -0.107 56.291 56.400 -0.002 0.000 0.888 460 E CB 0.830 30.543 29.700 0.022 0.000 1.329 460 E HN 0.516 nan 8.360 nan 0.000 0.409 461 T N -1.944 112.610 114.554 -0.000 0.000 3.163 461 T HA -0.110 4.239 4.350 -0.001 0.000 0.260 461 T C 0.858 175.565 174.700 0.012 0.000 1.156 461 T CA 0.674 62.776 62.100 0.004 0.000 1.072 461 T CB -0.053 68.815 68.868 0.000 0.000 0.937 461 T HN 0.178 nan 8.240 nan 0.000 0.528 462 D N -0.082 120.328 120.400 0.016 0.000 2.367 462 D HA 0.144 4.784 4.640 -0.001 0.000 0.207 462 D C 0.700 177.017 176.300 0.030 0.000 1.034 462 D CA -0.233 53.778 54.000 0.019 0.000 0.861 462 D CB -0.146 40.663 40.800 0.015 0.000 0.943 462 D HN 0.391 nan 8.370 nan 0.000 0.515 463 M N 2.264 121.887 119.600 0.039 0.000 2.108 463 M HA 0.182 4.662 4.480 -0.001 0.000 0.354 463 M C -0.336 176.011 176.300 0.078 0.000 1.229 463 M CA -0.339 54.999 55.300 0.064 0.000 1.081 463 M CB 1.032 33.679 32.600 0.079 0.000 1.606 463 M HN -0.115 nan 8.290 nan 0.000 0.467 464 S N 4.841 120.592 115.700 0.084 0.000 2.610 464 S HA 0.502 4.971 4.470 -0.001 0.000 0.273 464 S C 0.269 174.953 174.600 0.140 0.000 1.274 464 S CA -0.906 57.345 58.200 0.085 0.000 1.023 464 S CB 1.387 64.620 63.200 0.055 0.000 0.962 464 S HN 0.817 nan 8.310 nan 0.000 0.523 465 L N 0.412 121.724 121.223 0.147 0.000 2.838 465 L HA 0.544 4.883 4.340 -0.001 0.000 0.184 465 L C 0.456 177.480 176.870 0.256 0.000 1.336 465 L CA -0.420 54.548 54.840 0.215 0.000 2.330 465 L CB -0.081 42.103 42.059 0.209 0.000 2.220 465 L HN 0.746 nan 8.230 nan 0.000 1.026 466 H N -1.049 118.096 119.070 0.125 0.000 3.098 466 H HA 0.079 4.634 4.556 -0.001 0.000 0.293 466 H C -2.462 172.928 175.328 0.103 0.000 1.231 466 H CA -0.839 55.277 56.048 0.113 0.000 1.592 466 H CB 1.874 31.712 29.762 0.126 0.000 2.251 466 H HN -0.065 nan 8.280 nan 0.000 0.415 467 P HA -0.216 nan 4.420 nan 0.000 0.217 467 P C 1.991 179.405 177.300 0.190 0.000 1.162 467 P CA 0.926 64.102 63.100 0.125 0.000 0.901 467 P CB 0.366 32.093 31.700 0.046 0.000 0.793 468 L N -1.113 120.286 121.223 0.293 0.000 1.997 468 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 468 L C 2.114 179.046 176.870 0.103 0.000 1.074 468 L CA 2.222 57.161 54.840 0.165 0.000 0.763 468 L CB -1.429 40.709 42.059 0.131 0.000 0.890 468 L HN -0.003 nan 8.230 nan 0.000 0.434 469 L N -0.239 121.075 121.223 0.153 0.000 2.131 469 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 469 L C 2.727 179.742 176.870 0.241 0.000 1.092 469 L CA 1.511 56.454 54.840 0.171 0.000 0.759 469 L CB -0.674 41.540 42.059 0.259 0.000 0.903 469 L HN 0.381 nan 8.230 nan 0.000 0.435 470 Q N -1.245 118.692 119.800 0.228 0.000 2.083 470 Q HA -0.222 4.117 4.340 -0.001 0.000 0.198 470 Q C 2.030 178.107 176.000 0.128 0.000 0.969 470 Q CA 1.264 57.193 55.803 0.211 0.000 0.838 470 Q CB 0.114 28.947 28.738 0.159 0.000 0.900 470 Q HN 0.331 nan 8.270 nan 0.000 0.436 471 E N 0.634 120.880 120.200 0.077 0.000 2.150 471 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 471 E C 1.659 178.240 176.600 -0.032 0.000 0.985 471 E CA 0.831 57.248 56.400 0.029 0.000 0.814 471 E CB -0.079 29.636 29.700 0.025 0.000 0.752 471 E HN 0.246 nan 8.360 nan 0.000 0.466 472 I N 0.060 120.582 120.570 -0.080 0.000 2.202 472 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 472 I C 1.756 177.672 176.117 -0.336 0.000 1.091 472 I CA 1.367 62.527 61.300 -0.234 0.000 1.368 472 I CB -1.042 36.786 38.000 -0.286 0.000 1.058 472 I HN 0.196 nan 8.210 nan 0.000 0.410 473 Y N 1.136 121.423 120.300 -0.021 0.000 2.314 473 Y HA -0.075 4.475 4.550 -0.001 0.000 0.293 473 Y C 1.332 177.209 175.900 -0.038 0.000 1.129 473 Y CA -0.113 57.961 58.100 -0.044 0.000 1.201 473 Y CB -0.598 37.859 38.460 -0.005 0.000 0.999 473 Y HN 0.004 nan 8.280 nan 0.000 0.541 474 K N 2.403 122.867 120.400 0.107 0.000 2.404 474 K HA -0.176 4.143 4.320 -0.001 0.000 0.271 474 K C -0.446 176.180 176.600 0.043 0.000 1.130 474 K CA 0.626 56.955 56.287 0.070 0.000 1.181 474 K CB -0.858 31.670 32.500 0.047 0.000 0.840 474 K HN 0.265 nan 8.250 nan 0.000 0.483 475 D N 1.863 122.300 120.400 0.062 0.000 2.708 475 D HA -0.250 4.389 4.640 -0.001 0.000 0.236 475 D C -0.008 176.341 176.300 0.081 0.000 1.146 475 D CA 0.939 54.979 54.000 0.067 0.000 0.662 475 D CB -1.037 39.801 40.800 0.062 0.000 1.059 475 D HN 0.573 nan 8.370 nan 0.000 0.428 476 L N 0.000 121.266 121.223 0.072 0.000 2.949 476 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.881 54.840 0.068 0.000 0.813 476 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502