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 2vtw_1_A DATA FIRST_RESID 206 DATA SEQUENCE TSSVAAFTSG TIGLSSPTGN FVSSSNNPFN GSYFLQQINT MGMLTTSLYV DATA SEQUENCE KVDTTTMGTR PTGAVNENAR YFTVWVSSFL TQCNPSNIGQ GTLEPSNISM DATA SEQUENCE TSFEPARNPI SPPVFNMNQN IPYYASRFGV LESYRPIFTG SLNTGSIDVR DATA SEQUENCE MQVTPVLATN NTTYNLIAFT FQCASAGLFN PTVNGTVAIG PVVHTCPAAR DATA SEQUENCE APVTV 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 206 T HA 0.000 nan 4.350 nan 0.000 0.228 206 T C 0.000 174.701 174.700 0.002 0.000 1.109 206 T CA 0.000 62.102 62.100 0.003 0.000 1.349 206 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 207 S N 1.411 117.115 115.700 0.006 0.000 2.552 207 S HA 0.173 4.644 4.470 0.002 0.000 0.289 207 S C 1.495 176.093 174.600 -0.003 0.000 1.304 207 S CA 0.231 58.436 58.200 0.008 0.000 1.063 207 S CB 0.225 63.437 63.200 0.020 0.000 0.848 207 S HN 0.837 nan 8.310 nan 0.000 0.499 208 S N 3.061 118.759 115.700 -0.002 0.000 2.593 208 S HA 0.205 4.677 4.470 0.002 0.000 0.217 208 S C 0.148 174.743 174.600 -0.008 0.000 0.966 208 S CA -0.402 57.791 58.200 -0.011 0.000 0.914 208 S CB -0.100 63.095 63.200 -0.008 0.000 0.776 208 S HN 0.426 nan 8.310 nan 0.000 0.523 209 V N 1.134 121.053 119.914 0.007 0.000 2.588 209 V HA 0.864 4.985 4.120 0.002 0.000 0.304 209 V C -0.171 175.953 176.094 0.050 0.000 1.042 209 V CA -0.512 61.803 62.300 0.026 0.000 0.877 209 V CB 1.279 33.124 31.823 0.036 0.000 0.996 209 V HN 0.482 nan 8.190 nan 0.000 0.425 210 A N 3.261 126.130 122.820 0.083 0.000 2.539 210 A HA 1.039 5.361 4.320 0.002 0.000 0.296 210 A C -0.691 177.113 177.584 0.367 0.000 1.073 210 A CA -0.271 51.877 52.037 0.185 0.000 0.700 210 A CB 2.071 21.148 19.000 0.128 0.000 1.296 210 A HN 1.610 nan 8.150 nan 0.000 0.405 211 A N 0.405 123.465 122.820 0.401 0.000 2.386 211 A HA 0.817 5.139 4.320 0.002 0.000 0.311 211 A C -1.424 176.220 177.584 0.100 0.000 1.068 211 A CA -0.388 51.810 52.037 0.268 0.000 0.743 211 A CB 1.010 20.084 19.000 0.122 0.000 1.258 211 A HN 1.706 nan 8.150 nan 0.000 0.429 212 F N 1.326 120.989 119.950 -0.479 0.000 2.540 212 F HA 0.752 5.280 4.527 0.002 0.000 0.317 212 F C -0.421 175.172 175.800 -0.346 0.000 1.104 212 F CA -0.194 57.444 58.000 -0.604 0.000 0.913 212 F CB 2.395 40.643 39.000 -1.254 0.000 1.170 212 F HN 0.481 nan 8.300 nan 0.000 0.450 213 T N 3.851 117.827 114.554 -0.963 0.000 2.881 213 T HA 0.613 4.965 4.350 0.002 0.000 0.290 213 T C -1.245 172.867 174.700 -0.980 0.000 1.000 213 T CA -0.751 60.855 62.100 -0.823 0.000 0.978 213 T CB 1.555 70.183 68.868 -0.400 0.000 0.997 213 T HN 0.635 nan 8.240 nan 0.000 0.443 214 S N 1.381 116.656 115.700 -0.707 0.000 2.579 214 S HA 0.877 5.348 4.470 0.002 0.000 0.272 214 S C -0.066 174.542 174.600 0.013 0.000 1.141 214 S CA 0.584 58.610 58.200 -0.290 0.000 0.843 214 S CB 1.244 64.344 63.200 -0.166 0.000 1.122 214 S HN 1.638 nan 8.310 nan 0.000 0.468 215 G N 1.473 110.255 108.800 -0.029 0.000 2.526 215 G HA2 0.045 4.006 3.960 0.002 0.000 0.250 215 G HA3 0.045 4.006 3.960 0.002 0.000 0.250 215 G C -0.414 174.432 174.900 -0.090 0.000 1.289 215 G CA -0.171 44.650 45.100 -0.464 0.000 0.947 215 G HN 1.764 nan 8.290 nan 0.000 0.517 216 T N -1.318 113.116 114.554 -0.199 0.000 2.758 216 T HA 0.607 4.958 4.350 0.002 0.000 0.285 216 T C 1.602 175.967 174.700 -0.557 0.000 0.981 216 T CA 0.217 62.164 62.100 -0.256 0.000 0.965 216 T CB 1.789 70.519 68.868 -0.231 0.000 0.927 216 T HN 1.182 nan 8.240 nan 0.000 0.448 217 I N 2.521 122.561 120.570 -0.882 0.000 2.399 217 I HA -0.043 4.129 4.170 0.002 0.000 0.254 217 I C 1.965 177.650 176.117 -0.719 0.000 1.146 217 I CA 1.659 62.191 61.300 -1.279 0.000 1.412 217 I CB -0.109 37.431 38.000 -0.766 0.000 1.076 217 I HN 0.909 nan 8.210 nan 0.000 0.432 218 G N -0.419 108.115 108.800 -0.443 0.000 3.502 218 G HA2 0.288 4.249 3.960 0.002 0.000 0.267 218 G HA3 0.288 4.249 3.960 0.002 0.000 0.267 218 G C 0.634 175.401 174.900 -0.223 0.000 1.090 218 G CA -0.377 44.545 45.100 -0.297 0.000 0.795 218 G HN 0.351 nan 8.290 nan 0.000 0.535 219 L N 0.814 121.902 121.223 -0.225 0.000 3.677 219 L HA -0.266 4.076 4.340 0.002 0.000 0.464 219 L C 1.673 178.486 176.870 -0.094 0.000 1.278 219 L CA 0.330 55.095 54.840 -0.125 0.000 0.806 219 L CB -2.149 39.862 42.059 -0.080 0.000 1.610 219 L HN 0.422 nan 8.230 nan 0.000 0.867 220 S N -4.271 111.361 115.700 -0.113 0.000 2.539 220 S HA 0.158 4.630 4.470 0.002 0.000 0.226 220 S C 0.708 175.265 174.600 -0.073 0.000 1.054 220 S CA 0.160 58.307 58.200 -0.089 0.000 0.910 220 S CB 0.798 63.937 63.200 -0.102 0.000 0.818 220 S HN 0.321 nan 8.310 nan 0.000 0.490 221 S N 4.357 120.004 115.700 -0.088 0.000 2.461 221 S HA 0.439 4.910 4.470 0.002 0.000 0.322 221 S C -2.757 171.805 174.600 -0.062 0.000 1.063 221 S CA -1.114 57.042 58.200 -0.073 0.000 1.120 221 S CB 1.293 64.443 63.200 -0.084 0.000 0.968 221 S HN 0.275 nan 8.310 nan 0.000 0.467 222 P HA 0.109 nan 4.420 nan 0.000 0.225 222 P C 0.855 178.115 177.300 -0.067 0.000 1.768 222 P CA -0.144 62.930 63.100 -0.043 0.000 0.943 222 P CB -0.899 30.784 31.700 -0.028 0.000 1.936 223 T N -3.307 111.225 114.554 -0.037 0.000 3.100 223 T HA 0.130 4.482 4.350 0.002 0.000 0.253 223 T C 1.096 175.781 174.700 -0.026 0.000 1.118 223 T CA -0.080 62.014 62.100 -0.011 0.000 1.058 223 T CB -0.228 68.664 68.868 0.040 0.000 0.953 223 T HN 0.185 nan 8.240 nan 0.000 0.515 224 G N 1.436 110.164 108.800 -0.121 0.000 2.415 224 G HA2 0.406 4.367 3.960 0.002 0.000 0.269 224 G HA3 0.406 4.367 3.960 0.002 0.000 0.269 224 G C -0.646 173.748 174.900 -0.842 0.000 1.209 224 G CA -0.787 44.059 45.100 -0.425 0.000 0.835 224 G HN 0.374 nan 8.290 nan 0.000 0.534 225 N N 1.142 119.525 118.700 -0.528 0.000 2.609 225 N HA 0.437 5.179 4.740 0.002 0.000 0.234 225 N C -1.039 174.358 175.510 -0.189 0.000 1.001 225 N CA -0.529 52.300 53.050 -0.367 0.000 0.926 225 N CB 0.224 38.650 38.487 -0.102 0.000 1.130 225 N HN 0.145 nan 8.380 nan 0.000 0.510 226 F N 1.592 121.299 119.950 -0.406 0.000 2.497 226 F HA 0.624 5.152 4.527 0.002 0.000 0.331 226 F C 0.221 175.730 175.800 -0.484 0.000 1.060 226 F CA -1.332 56.386 58.000 -0.470 0.000 0.989 226 F CB 1.132 39.665 39.000 -0.778 0.000 1.245 226 F HN -0.039 nan 8.300 nan 0.000 0.486 227 V N 0.554 120.593 119.914 0.209 0.000 2.709 227 V HA 0.496 4.617 4.120 0.002 0.000 0.308 227 V C -0.287 176.121 176.094 0.523 0.000 1.062 227 V CA -1.109 61.395 62.300 0.339 0.000 0.901 227 V CB 1.705 33.755 31.823 0.379 0.000 1.003 227 V HN 0.875 nan 8.190 nan 0.000 0.425 228 S N 2.278 118.138 115.700 0.265 0.000 2.632 228 S HA 0.189 4.661 4.470 0.002 0.000 0.267 228 S C 1.384 175.682 174.600 -0.504 0.000 1.276 228 S CA 0.230 58.325 58.200 -0.177 0.000 0.998 228 S CB 1.393 64.014 63.200 -0.964 0.000 0.953 228 S HN 1.271 nan 8.310 nan 0.000 0.547 229 S N 1.238 116.473 115.700 -0.776 0.000 2.537 229 S HA -0.042 4.430 4.470 0.002 0.000 0.240 229 S C 1.235 175.414 174.600 -0.701 0.000 0.981 229 S CA 0.794 58.171 58.200 -1.372 0.000 0.948 229 S CB -0.628 62.126 63.200 -0.744 0.000 0.759 229 S HN 0.611 nan 8.310 nan 0.000 0.531 230 S N 1.887 117.327 115.700 -0.433 0.000 2.597 230 S HA 0.283 4.754 4.470 0.002 0.000 0.224 230 S C 0.246 174.772 174.600 -0.124 0.000 0.955 230 S CA -0.405 57.660 58.200 -0.226 0.000 0.933 230 S CB -0.317 62.771 63.200 -0.187 0.000 0.788 230 S HN 0.584 nan 8.310 nan 0.000 0.488 231 N N 1.972 120.611 118.700 -0.102 0.000 2.829 231 N HA -0.124 4.618 4.740 0.002 0.000 0.250 231 N C -1.329 174.213 175.510 0.053 0.000 1.090 231 N CA 0.385 53.466 53.050 0.053 0.000 0.781 231 N CB -1.361 37.182 38.487 0.094 0.000 1.124 231 N HN 0.423 nan 8.380 nan 0.000 0.559 232 N N 1.487 120.186 118.700 -0.001 0.000 2.426 232 N HA 0.350 5.091 4.740 0.002 0.000 0.257 232 N C -2.440 173.156 175.510 0.143 0.000 1.002 232 N CA -0.797 52.278 53.050 0.042 0.000 0.942 232 N CB 1.405 39.883 38.487 -0.015 0.000 1.112 232 N HN 0.093 nan 8.380 nan 0.000 0.499 233 P HA 0.358 nan 4.420 nan 0.000 0.274 233 P C -0.755 176.709 177.300 0.273 0.000 1.246 233 P CA -0.179 63.017 63.100 0.159 0.000 0.795 233 P CB 0.536 32.285 31.700 0.083 0.000 1.006 234 F N -2.446 117.545 119.950 0.068 0.000 2.817 234 F HA 0.558 5.087 4.527 0.002 0.000 0.317 234 F C -1.635 174.133 175.800 -0.053 0.000 1.168 234 F CA -1.146 56.878 58.000 0.041 0.000 0.911 234 F CB 0.952 40.025 39.000 0.120 0.000 1.337 234 F HN 0.095 nan 8.300 nan 0.000 0.464 235 N N -0.617 118.118 118.700 0.059 0.000 2.314 235 N HA 0.744 5.486 4.740 0.002 0.000 0.304 235 N C -0.815 174.654 175.510 -0.068 0.000 1.073 235 N CA -0.750 52.188 53.050 -0.186 0.000 0.822 235 N CB 2.235 40.664 38.487 -0.097 0.000 1.280 235 N HN 1.077 nan 8.380 nan 0.000 0.489 236 G N -0.280 108.325 108.800 -0.325 0.000 2.660 236 G HA2 0.518 4.479 3.960 0.002 0.000 0.294 236 G HA3 0.518 4.479 3.960 0.002 0.000 0.294 236 G C -1.091 173.857 174.900 0.080 0.000 1.369 236 G CA -0.499 44.632 45.100 0.053 0.000 0.912 236 G HN 0.444 nan 8.290 nan 0.000 0.479 237 S N -0.879 114.929 115.700 0.181 0.000 2.672 237 S HA 0.796 5.267 4.470 0.002 0.000 0.276 237 S C -0.880 173.917 174.600 0.329 0.000 1.207 237 S CA -0.303 57.981 58.200 0.140 0.000 1.002 237 S CB 1.005 64.217 63.200 0.020 0.000 0.998 237 S HN 0.938 nan 8.310 nan 0.000 0.542 238 Y N -1.078 119.346 120.300 0.207 0.000 2.624 238 Y HA 0.780 5.331 4.550 0.002 0.000 0.334 238 Y C -1.958 174.117 175.900 0.291 0.000 1.155 238 Y CA -1.730 56.515 58.100 0.240 0.000 1.046 238 Y CB 0.834 39.453 38.460 0.264 0.000 1.316 238 Y HN 0.481 nan 8.280 nan 0.000 0.457 239 F N 3.847 123.927 119.950 0.217 0.000 2.536 239 F HA 0.701 5.230 4.527 0.002 0.000 0.322 239 F C -2.062 173.895 175.800 0.262 0.000 1.144 239 F CA -1.628 56.460 58.000 0.147 0.000 0.924 239 F CB 1.850 40.895 39.000 0.075 0.000 1.181 239 F HN 0.681 nan 8.300 nan 0.000 0.438 240 L N 6.066 127.180 121.223 -0.183 0.000 2.325 240 L HA 0.581 4.922 4.340 0.002 0.000 0.281 240 L C -1.439 175.138 176.870 -0.487 0.000 1.004 240 L CA -0.073 54.645 54.840 -0.204 0.000 0.823 240 L CB 1.706 43.750 42.059 -0.025 0.000 1.236 240 L HN 0.669 nan 8.230 nan 0.000 0.415 241 Q N 4.706 124.294 119.800 -0.353 0.000 2.290 241 Q HA 0.508 4.850 4.340 0.002 0.000 0.269 241 Q C -1.366 174.563 176.000 -0.118 0.000 1.016 241 Q CA -0.458 55.158 55.803 -0.312 0.000 0.754 241 Q CB 2.286 30.859 28.738 -0.276 0.000 1.247 241 Q HN 0.627 nan 8.270 nan 0.000 0.451 242 Q N 2.290 122.045 119.800 -0.074 0.000 2.345 242 Q HA 0.716 5.057 4.340 0.002 0.000 0.268 242 Q C -0.688 175.408 176.000 0.159 0.000 1.054 242 Q CA -0.822 55.027 55.803 0.076 0.000 0.835 242 Q CB 2.644 31.469 28.738 0.146 0.000 1.339 242 Q HN 0.644 nan 8.270 nan 0.000 0.447 243 I N -1.238 119.470 120.570 0.229 0.000 2.608 243 I HA 0.602 4.774 4.170 0.002 0.000 0.295 243 I C -1.102 175.168 176.117 0.254 0.000 1.049 243 I CA -0.948 60.513 61.300 0.268 0.000 1.063 243 I CB 2.101 40.187 38.000 0.144 0.000 1.248 243 I HN 0.374 nan 8.210 nan 0.000 0.424 244 N N 3.519 122.337 118.700 0.195 0.000 2.446 244 N HA 0.400 5.142 4.740 0.002 0.000 0.265 244 N C -1.376 174.137 175.510 0.006 0.000 0.975 244 N CA -0.253 52.803 53.050 0.010 0.000 0.928 244 N CB 1.790 40.137 38.487 -0.233 0.000 1.160 244 N HN 0.763 nan 8.380 nan 0.000 0.495 245 T N 4.764 119.323 114.554 0.007 0.000 2.874 245 T HA 0.267 4.619 4.350 0.002 0.000 0.321 245 T C 0.934 175.625 174.700 -0.014 0.000 1.075 245 T CA -0.406 61.695 62.100 0.003 0.000 0.966 245 T CB 0.003 68.879 68.868 0.014 0.000 1.001 245 T HN 0.625 nan 8.240 nan 0.000 0.476 246 M N 2.327 121.912 119.600 -0.025 0.000 2.253 246 M HA -0.283 4.198 4.480 0.002 0.000 0.199 246 M C 0.980 177.261 176.300 -0.032 0.000 0.342 246 M CA 1.335 56.619 55.300 -0.027 0.000 0.417 246 M CB -1.361 31.230 32.600 -0.016 0.000 1.338 246 M HN 1.174 nan 8.290 nan 0.000 0.920 247 G N -0.062 108.710 108.800 -0.046 0.000 2.157 247 G HA2 -0.250 3.712 3.960 0.002 0.000 0.239 247 G HA3 -0.250 3.712 3.960 0.002 0.000 0.239 247 G C -0.401 174.480 174.900 -0.032 0.000 0.982 247 G CA 0.376 45.450 45.100 -0.044 0.000 0.650 247 G HN 0.518 nan 8.290 nan 0.000 0.527 248 M N 0.778 120.362 119.600 -0.025 0.000 2.181 248 M HA 0.812 5.293 4.480 0.002 0.000 0.323 248 M C -0.632 175.668 176.300 -0.001 0.000 1.004 248 M CA -1.332 53.958 55.300 -0.017 0.000 0.941 248 M CB 1.438 34.028 32.600 -0.017 0.000 1.579 248 M HN 0.201 nan 8.290 nan 0.000 0.427 249 L N 5.005 126.234 121.223 0.010 0.000 2.264 249 L HA 0.630 4.971 4.340 0.002 0.000 0.289 249 L C -0.852 176.049 176.870 0.052 0.000 1.044 249 L CA 0.533 55.409 54.840 0.060 0.000 0.807 249 L CB 1.274 43.388 42.059 0.092 0.000 1.192 249 L HN 0.771 nan 8.230 nan 0.000 0.425 250 T N 3.301 117.906 114.554 0.085 0.000 2.770 250 T HA 0.482 4.834 4.350 0.002 0.000 0.283 250 T C -0.347 174.429 174.700 0.126 0.000 0.988 250 T CA -0.352 61.792 62.100 0.074 0.000 0.957 250 T CB 0.988 69.888 68.868 0.053 0.000 0.930 250 T HN 0.599 nan 8.240 nan 0.000 0.443 251 T N 2.585 117.233 114.554 0.157 0.000 2.791 251 T HA 0.468 4.819 4.350 0.002 0.000 0.288 251 T C -0.217 174.552 174.700 0.116 0.000 0.999 251 T CA -0.510 61.695 62.100 0.175 0.000 0.952 251 T CB 1.258 70.317 68.868 0.318 0.000 0.938 251 T HN 0.493 nan 8.240 nan 0.000 0.444 252 S N 3.514 119.225 115.700 0.019 0.000 2.433 252 S HA 0.704 5.176 4.470 0.002 0.000 0.310 252 S C -0.926 173.592 174.600 -0.136 0.000 1.097 252 S CA -0.755 57.408 58.200 -0.061 0.000 1.103 252 S CB 0.296 63.459 63.200 -0.062 0.000 0.992 252 S HN 0.550 nan 8.310 nan 0.000 0.469 253 L N 6.369 127.463 121.223 -0.215 0.000 2.406 253 L HA 0.602 4.944 4.340 0.002 0.000 0.272 253 L C -1.932 174.810 176.870 -0.212 0.000 0.980 253 L CA -0.412 54.299 54.840 -0.214 0.000 0.831 253 L CB 1.155 42.959 42.059 -0.424 0.000 1.253 253 L HN 0.715 nan 8.230 nan 0.000 0.406 254 Y N 3.813 124.147 120.300 0.056 0.000 2.361 254 Y HA 0.718 5.270 4.550 0.002 0.000 0.332 254 Y C -0.096 175.860 175.900 0.094 0.000 1.101 254 Y CA -0.661 57.488 58.100 0.081 0.000 1.137 254 Y CB 1.972 40.512 38.460 0.133 0.000 1.207 254 Y HN 0.301 nan 8.280 nan 0.000 0.463 255 V N 3.536 123.566 119.914 0.194 0.000 2.656 255 V HA 0.458 4.579 4.120 0.002 0.000 0.307 255 V C -0.777 175.393 176.094 0.126 0.000 1.051 255 V CA -1.287 61.080 62.300 0.111 0.000 0.893 255 V CB 1.992 33.694 31.823 -0.201 0.000 0.999 255 V HN 0.670 nan 8.190 nan 0.000 0.426 256 K N 3.221 123.717 120.400 0.161 0.000 2.443 256 K HA 0.801 5.122 4.320 0.002 0.000 0.252 256 K C -1.887 174.790 176.600 0.128 0.000 0.933 256 K CA -0.496 55.859 56.287 0.113 0.000 0.792 256 K CB 2.291 34.834 32.500 0.072 0.000 1.185 256 K HN 0.470 nan 8.250 nan 0.000 0.425 257 V N 3.180 123.139 119.914 0.075 0.000 2.444 257 V HA 0.271 4.392 4.120 0.002 0.000 0.294 257 V C -0.785 175.304 176.094 -0.008 0.000 1.022 257 V CA -0.879 61.449 62.300 0.047 0.000 0.850 257 V CB 1.533 33.324 31.823 -0.053 0.000 0.992 257 V HN 0.766 nan 8.190 nan 0.000 0.426 258 D N 3.065 123.465 120.400 0.000 0.000 2.344 258 D HA 0.227 4.868 4.640 0.002 0.000 0.239 258 D C 1.322 177.601 176.300 -0.036 0.000 1.064 258 D CA 0.002 53.992 54.000 -0.017 0.000 0.829 258 D CB 2.404 43.201 40.800 -0.005 0.000 1.129 258 D HN 0.686 nan 8.370 nan 0.000 0.506 259 T N -0.199 114.317 114.554 -0.062 0.000 2.929 259 T HA -0.189 4.163 4.350 0.002 0.000 0.271 259 T C 1.615 176.292 174.700 -0.038 0.000 1.085 259 T CA 1.769 63.825 62.100 -0.073 0.000 1.125 259 T CB -0.416 68.397 68.868 -0.092 0.000 0.874 259 T HN 0.446 nan 8.240 nan 0.000 0.494 260 T N -0.216 114.322 114.554 -0.026 0.000 3.088 260 T HA 0.060 4.411 4.350 0.002 0.000 0.259 260 T C 1.677 176.373 174.700 -0.007 0.000 1.122 260 T CA 0.950 63.040 62.100 -0.016 0.000 1.095 260 T CB -0.478 68.380 68.868 -0.016 0.000 0.930 260 T HN 0.618 nan 8.240 nan 0.000 0.508 261 T N -1.041 113.512 114.554 -0.002 0.000 3.111 261 T HA 0.336 4.688 4.350 0.002 0.000 0.284 261 T C 1.493 176.208 174.700 0.025 0.000 0.983 261 T CA -0.134 61.970 62.100 0.006 0.000 0.900 261 T CB -0.176 68.691 68.868 -0.001 0.000 1.132 261 T HN 0.507 nan 8.240 nan 0.000 0.531 262 M N 0.443 120.068 119.600 0.042 0.000 2.510 262 M HA 0.546 5.028 4.480 0.002 0.000 0.256 262 M C 1.161 177.536 176.300 0.125 0.000 1.132 262 M CA 0.727 56.093 55.300 0.110 0.000 1.105 262 M CB -0.204 32.463 32.600 0.112 0.000 1.375 262 M HN 0.371 nan 8.290 nan 0.000 0.477 263 G N 0.839 109.681 108.800 0.071 0.000 2.582 263 G HA2 -0.171 3.791 3.960 0.002 0.000 0.222 263 G HA3 -0.171 3.791 3.960 0.002 0.000 0.222 263 G C -0.813 174.127 174.900 0.066 0.000 1.311 263 G CA -0.414 44.727 45.100 0.067 0.000 0.915 263 G HN 0.314 nan 8.290 nan 0.000 0.528 264 T N 1.668 116.260 114.554 0.064 0.000 2.834 264 T HA 0.474 4.826 4.350 0.002 0.000 0.298 264 T C 0.811 175.550 174.700 0.065 0.000 0.966 264 T CA 0.285 62.416 62.100 0.051 0.000 1.141 264 T CB 0.324 69.217 68.868 0.041 0.000 0.905 264 T HN 0.554 nan 8.240 nan 0.000 0.535 265 R N 4.464 124.995 120.500 0.051 0.000 2.280 265 R HA 0.260 4.601 4.340 0.002 0.000 0.326 265 R C -2.361 173.963 176.300 0.040 0.000 1.080 265 R CA -1.842 54.294 56.100 0.060 0.000 1.002 265 R CB 0.553 30.888 30.300 0.059 0.000 1.136 265 R HN 0.431 nan 8.270 nan 0.000 0.509 266 P HA -0.111 nan 4.420 nan 0.000 0.263 266 P C 0.332 177.643 177.300 0.018 0.000 1.175 266 P CA 0.300 63.414 63.100 0.022 0.000 0.761 266 P CB 0.495 32.205 31.700 0.016 0.000 0.794 267 T N -0.327 114.234 114.554 0.012 0.000 2.698 267 T HA 0.524 4.875 4.350 0.002 0.000 0.295 267 T C 0.486 175.189 174.700 0.005 0.000 1.007 267 T CA 0.240 62.346 62.100 0.008 0.000 0.980 267 T CB 0.191 69.062 68.868 0.005 0.000 1.036 267 T HN 0.840 nan 8.240 nan 0.000 0.526 268 G N -0.943 107.858 108.800 0.002 0.000 2.885 268 G HA2 0.434 4.395 3.960 0.002 0.000 0.685 268 G HA3 0.434 4.395 3.960 0.002 0.000 0.685 268 G C 0.502 175.400 174.900 -0.003 0.000 1.216 268 G CA -0.192 44.907 45.100 -0.001 0.000 0.790 268 G HN 1.283 nan 8.290 nan 0.000 0.631 269 A N 1.497 124.314 122.820 -0.005 0.000 1.873 269 A HA 0.053 4.375 4.320 0.002 0.000 0.218 269 A C 2.746 180.323 177.584 -0.013 0.000 1.193 269 A CA 3.356 55.389 52.037 -0.007 0.000 0.629 269 A CB -0.770 18.225 19.000 -0.009 0.000 0.826 269 A HN 2.086 nan 8.150 nan 0.000 0.447 270 V N 0.856 120.758 119.914 -0.019 0.000 2.469 270 V HA -0.254 3.867 4.120 0.002 0.000 0.251 270 V C 2.025 178.093 176.094 -0.043 0.000 1.064 270 V CA 2.559 64.840 62.300 -0.032 0.000 1.066 270 V CB -0.776 31.028 31.823 -0.032 0.000 0.667 270 V HN 0.619 nan 8.190 nan 0.000 0.461 271 N N -0.344 118.338 118.700 -0.030 0.000 2.290 271 N HA -0.072 4.669 4.740 0.002 0.000 0.179 271 N C 1.696 177.206 175.510 -0.001 0.000 1.016 271 N CA 1.381 54.408 53.050 -0.037 0.000 0.871 271 N CB -0.059 38.416 38.487 -0.020 0.000 0.987 271 N HN 0.629 nan 8.380 nan 0.000 0.431 272 E N 0.694 120.908 120.200 0.022 0.000 2.216 272 E HA 0.025 4.376 4.350 0.002 0.000 0.192 272 E C 0.506 177.147 176.600 0.068 0.000 0.988 272 E CA 0.518 56.951 56.400 0.056 0.000 0.834 272 E CB 0.077 29.792 29.700 0.026 0.000 0.772 272 E HN 0.234 nan 8.360 nan 0.000 0.479 273 N N 0.531 119.252 118.700 0.035 0.000 2.270 273 N HA 0.107 4.849 4.740 0.002 0.000 0.198 273 N C -0.493 175.039 175.510 0.035 0.000 1.117 273 N CA 0.067 53.134 53.050 0.029 0.000 0.845 273 N CB 0.559 39.045 38.487 -0.000 0.000 0.980 273 N HN 0.024 nan 8.380 nan 0.000 0.486 274 A N 0.552 123.403 122.820 0.052 0.000 2.488 274 A HA 0.201 4.522 4.320 0.002 0.000 0.249 274 A C 1.131 178.847 177.584 0.221 0.000 1.083 274 A CA -0.057 51.992 52.037 0.020 0.000 0.768 274 A CB 0.429 19.335 19.000 -0.158 0.000 1.017 274 A HN 0.231 nan 8.150 nan 0.000 0.496 275 R N 0.814 121.414 120.500 0.167 0.000 2.307 275 R HA 0.117 4.458 4.340 0.002 0.000 0.200 275 R C -0.684 175.970 176.300 0.590 0.000 0.893 275 R CA 0.278 56.580 56.100 0.337 0.000 1.042 275 R CB 0.263 30.715 30.300 0.254 0.000 1.059 275 R HN 0.747 nan 8.270 nan 0.000 0.530 276 Y N 0.562 120.985 120.300 0.204 0.000 2.387 276 Y HA 0.383 4.935 4.550 0.003 0.000 0.330 276 Y C -0.092 176.040 175.900 0.387 0.000 1.133 276 Y CA -2.271 55.957 58.100 0.214 0.000 1.152 276 Y CB 0.846 39.392 38.460 0.143 0.000 1.215 276 Y HN -0.121 nan 8.280 nan 0.000 0.466 277 F N -1.761 118.504 119.950 0.526 0.000 2.654 277 F HA 0.787 5.316 4.527 0.002 0.000 0.308 277 F C -1.150 174.947 175.800 0.494 0.000 1.108 277 F CA -1.016 57.315 58.000 0.552 0.000 0.957 277 F CB 1.425 40.862 39.000 0.728 0.000 1.309 277 F HN 0.236 nan 8.300 nan 0.000 0.446 278 T N 2.492 117.415 114.554 0.616 0.000 2.829 278 T HA 0.678 5.029 4.350 0.002 0.000 0.280 278 T C -1.080 173.743 174.700 0.204 0.000 0.999 278 T CA -0.660 61.581 62.100 0.236 0.000 0.983 278 T CB 1.831 70.693 68.868 -0.010 0.000 0.968 278 T HN 0.595 nan 8.240 nan 0.000 0.446 279 V N 2.846 122.781 119.914 0.034 0.000 2.495 279 V HA 0.433 4.554 4.120 0.002 0.000 0.298 279 V C -1.106 174.942 176.094 -0.077 0.000 1.031 279 V CA -1.066 61.196 62.300 -0.064 0.000 0.871 279 V CB 1.600 33.223 31.823 -0.333 0.000 0.988 279 V HN 0.880 nan 8.190 nan 0.000 0.432 280 W N 3.543 124.919 121.300 0.127 0.000 2.335 280 W HA 0.609 5.270 4.660 0.002 0.000 0.307 280 W C -0.250 176.331 176.519 0.104 0.000 1.117 280 W CA -0.498 56.925 57.345 0.131 0.000 1.228 280 W CB 1.605 31.137 29.460 0.121 0.000 1.240 280 W HN 0.300 nan 8.180 nan 0.000 0.468 281 V N 3.862 123.989 119.914 0.355 0.000 2.407 281 V HA 0.453 4.574 4.120 0.002 0.000 0.278 281 V C 0.028 176.292 176.094 0.285 0.000 1.037 281 V CA -0.464 61.984 62.300 0.247 0.000 0.900 281 V CB 1.256 33.219 31.823 0.233 0.000 0.983 281 V HN 0.490 nan 8.190 nan 0.000 0.459 282 S N 2.441 118.261 115.700 0.199 0.000 2.536 282 S HA 0.442 4.913 4.470 0.002 0.000 0.287 282 S C 0.720 175.337 174.600 0.028 0.000 1.101 282 S CA 0.023 58.320 58.200 0.161 0.000 0.950 282 S CB 2.004 65.303 63.200 0.164 0.000 1.056 282 S HN 0.920 nan 8.310 nan 0.000 0.481 283 S N 2.621 118.247 115.700 -0.123 0.000 2.556 283 S HA 0.323 4.794 4.470 0.002 0.000 0.216 283 S C -0.256 174.064 174.600 -0.467 0.000 0.970 283 S CA -0.212 57.778 58.200 -0.351 0.000 0.912 283 S CB -0.393 62.548 63.200 -0.432 0.000 0.790 283 S HN 0.528 nan 8.310 nan 0.000 0.504 284 F N 2.310 122.249 119.950 -0.018 0.000 2.334 284 F HA 0.526 5.055 4.527 0.003 0.000 0.343 284 F C 0.853 176.600 175.800 -0.087 0.000 1.136 284 F CA -1.032 56.933 58.000 -0.059 0.000 1.237 284 F CB 0.430 39.351 39.000 -0.131 0.000 1.525 284 F HN 0.023 nan 8.300 nan 0.000 0.528 285 L N 0.300 121.557 121.223 0.056 0.000 2.376 285 L HA -0.105 4.236 4.340 0.002 0.000 0.219 285 L C 2.052 178.942 176.870 0.034 0.000 1.133 285 L CA 1.435 56.301 54.840 0.044 0.000 0.816 285 L CB -0.527 41.557 42.059 0.042 0.000 0.933 285 L HN 0.593 nan 8.230 nan 0.000 0.449 286 T N -5.166 109.405 114.554 0.028 0.000 3.071 286 T HA -0.010 4.341 4.350 0.002 0.000 0.239 286 T C 1.724 176.389 174.700 -0.058 0.000 0.997 286 T CA -0.138 61.961 62.100 -0.001 0.000 1.134 286 T CB -0.024 68.852 68.868 0.014 0.000 0.928 286 T HN 0.191 nan 8.240 nan 0.000 0.453 287 Q N -0.103 119.642 119.800 -0.092 0.000 2.172 287 Q HA 0.189 4.531 4.340 0.002 0.000 0.200 287 Q C 0.542 176.229 176.000 -0.521 0.000 0.964 287 Q CA 0.616 56.254 55.803 -0.275 0.000 0.855 287 Q CB 0.176 28.720 28.738 -0.323 0.000 0.918 287 Q HN 0.529 nan 8.270 nan 0.000 0.444 288 C N 1.243 120.277 119.300 -0.442 0.000 3.102 288 C HA 0.364 4.826 4.460 0.002 0.000 0.363 288 C C -1.378 173.522 174.990 -0.151 0.000 1.048 288 C CA -0.700 58.053 59.018 -0.442 0.000 1.330 288 C CB 0.090 27.311 27.740 -0.865 0.000 1.771 288 C HN 0.273 nan 8.230 nan 0.000 0.526 289 N N 4.752 123.389 118.700 -0.105 0.000 2.673 289 N HA 0.328 5.069 4.740 0.002 0.000 0.265 289 N C -1.850 173.664 175.510 0.007 0.000 1.709 289 N CA -1.055 51.992 53.050 -0.005 0.000 0.792 289 N CB 1.053 39.551 38.487 0.018 0.000 1.286 289 N HN 0.346 nan 8.380 nan 0.000 0.506 290 P HA -0.018 nan 4.420 nan 0.000 0.218 290 P C 0.642 178.029 177.300 0.144 0.000 1.146 290 P CA 1.129 64.244 63.100 0.025 0.000 0.813 290 P CB 0.464 32.113 31.700 -0.084 0.000 0.778 291 S N -2.097 113.728 115.700 0.208 0.000 2.523 291 S HA 0.091 4.562 4.470 0.002 0.000 0.217 291 S C 0.463 175.132 174.600 0.115 0.000 0.996 291 S CA -0.033 58.310 58.200 0.240 0.000 0.921 291 S CB -0.746 62.698 63.200 0.407 0.000 0.829 291 S HN 0.154 nan 8.310 nan 0.000 0.495 292 N N 1.629 120.380 118.700 0.086 0.000 2.814 292 N HA -0.144 4.598 4.740 0.002 0.000 0.247 292 N C -0.795 174.770 175.510 0.092 0.000 1.089 292 N CA 0.124 53.214 53.050 0.068 0.000 0.682 292 N CB -1.951 36.560 38.487 0.040 0.000 0.970 292 N HN 0.169 nan 8.380 nan 0.000 0.554 293 I N 0.726 121.333 120.570 0.062 0.000 2.741 293 I HA 0.158 4.330 4.170 0.002 0.000 0.288 293 I C 1.965 178.200 176.117 0.198 0.000 1.192 293 I CA 0.534 61.872 61.300 0.063 0.000 1.426 293 I CB -0.558 37.470 38.000 0.048 0.000 1.367 293 I HN 0.370 nan 8.210 nan 0.000 0.563 294 G N 6.303 115.293 108.800 0.318 0.000 2.537 294 G HA2 0.254 4.215 3.960 0.002 0.000 0.273 294 G HA3 0.254 4.215 3.960 0.002 0.000 0.273 294 G C 0.040 175.096 174.900 0.260 0.000 1.189 294 G CA -0.529 44.719 45.100 0.246 0.000 0.881 294 G HN 0.581 nan 8.290 nan 0.000 0.535 295 Q N -0.653 119.265 119.800 0.197 0.000 2.432 295 Q HA 0.390 4.731 4.340 0.002 0.000 0.264 295 Q C 0.568 176.696 176.000 0.212 0.000 1.035 295 Q CA 0.572 56.507 55.803 0.219 0.000 0.908 295 Q CB 1.298 30.119 28.738 0.138 0.000 1.280 295 Q HN 0.656 nan 8.270 nan 0.000 0.455 296 G N 0.241 109.210 108.800 0.282 0.000 3.187 296 G HA2 0.494 4.455 3.960 0.002 0.000 0.175 296 G HA3 0.494 4.455 3.960 0.002 0.000 0.175 296 G C -1.179 173.769 174.900 0.081 0.000 1.112 296 G CA -0.330 44.802 45.100 0.052 0.000 0.821 296 G HN 0.450 nan 8.290 nan 0.000 0.636 297 T N 0.863 115.397 114.554 -0.033 0.000 2.841 297 T HA 0.617 4.968 4.350 0.002 0.000 0.285 297 T C -0.690 174.068 174.700 0.097 0.000 0.991 297 T CA -0.132 61.987 62.100 0.033 0.000 0.966 297 T CB 1.501 70.359 68.868 -0.018 0.000 0.962 297 T HN 0.316 nan 8.240 nan 0.000 0.438 298 L N 2.613 123.929 121.223 0.156 0.000 2.325 298 L HA 0.666 5.008 4.340 0.002 0.000 0.278 298 L C 0.185 177.137 176.870 0.136 0.000 1.023 298 L CA -0.629 54.325 54.840 0.191 0.000 0.811 298 L CB 1.689 43.870 42.059 0.204 0.000 1.249 298 L HN 0.623 nan 8.230 nan 0.000 0.431 299 E N 3.972 124.264 120.200 0.154 0.000 2.274 299 E HA 0.405 4.757 4.350 0.002 0.000 0.269 299 E C -2.607 174.078 176.600 0.142 0.000 0.891 299 E CA -1.929 54.544 56.400 0.121 0.000 0.784 299 E CB 2.254 32.009 29.700 0.091 0.000 1.225 299 E HN 0.194 nan 8.360 nan 0.000 0.412 300 P HA -0.043 nan 4.420 nan 0.000 0.268 300 P C 0.590 177.946 177.300 0.092 0.000 1.208 300 P CA 0.088 63.237 63.100 0.082 0.000 0.777 300 P CB 0.739 32.476 31.700 0.062 0.000 0.875 301 S N 0.643 116.388 115.700 0.074 0.000 2.447 301 S HA -0.152 4.319 4.470 0.002 0.000 0.233 301 S C 1.180 175.823 174.600 0.072 0.000 1.006 301 S CA 0.919 59.164 58.200 0.075 0.000 0.957 301 S CB -0.992 62.243 63.200 0.059 0.000 0.773 301 S HN 0.613 nan 8.310 nan 0.000 0.507 302 N N 0.867 119.603 118.700 0.061 0.000 2.370 302 N HA 0.122 4.863 4.740 0.002 0.000 0.198 302 N C -0.147 175.396 175.510 0.055 0.000 1.156 302 N CA -0.304 52.777 53.050 0.052 0.000 0.839 302 N CB -0.509 38.001 38.487 0.038 0.000 0.989 302 N HN 0.380 nan 8.380 nan 0.000 0.468 303 I N 1.135 121.752 120.570 0.079 0.000 2.519 303 I HA 0.071 4.242 4.170 0.002 0.000 0.287 303 I C 0.433 176.600 176.117 0.083 0.000 1.047 303 I CA -0.335 61.013 61.300 0.081 0.000 1.381 303 I CB 1.335 39.407 38.000 0.121 0.000 1.417 303 I HN 0.049 nan 8.210 nan 0.000 0.540 304 S N 6.497 122.219 115.700 0.038 0.000 2.564 304 S HA 0.112 4.583 4.470 0.002 0.000 0.278 304 S C 1.323 175.945 174.600 0.037 0.000 1.333 304 S CA -0.553 57.660 58.200 0.021 0.000 1.048 304 S CB 0.506 63.699 63.200 -0.011 0.000 0.900 304 S HN 0.612 nan 8.310 nan 0.000 0.505 305 M N 3.575 123.185 119.600 0.018 0.000 2.358 305 M HA -0.071 4.411 4.480 0.002 0.000 0.264 305 M C 2.243 178.506 176.300 -0.061 0.000 1.064 305 M CA 1.570 56.867 55.300 -0.006 0.000 1.093 305 M CB -2.045 30.462 32.600 -0.156 0.000 1.401 305 M HN 0.947 nan 8.290 nan 0.000 0.440 306 T N -2.877 111.615 114.554 -0.102 0.000 3.025 306 T HA -0.037 4.314 4.350 0.002 0.000 0.270 306 T C 1.674 176.253 174.700 -0.203 0.000 1.126 306 T CA 1.373 63.388 62.100 -0.141 0.000 1.105 306 T CB -0.448 68.384 68.868 -0.059 0.000 0.884 306 T HN 0.267 nan 8.240 nan 0.000 0.522 307 S N 0.759 116.271 115.700 -0.314 0.000 2.515 307 S HA 0.179 4.650 4.470 0.002 0.000 0.231 307 S C 0.533 174.555 174.600 -0.963 0.000 0.987 307 S CA 0.374 58.200 58.200 -0.622 0.000 0.936 307 S CB -0.404 62.334 63.200 -0.769 0.000 0.766 307 S HN 0.672 nan 8.310 nan 0.000 0.528 308 F N 1.106 120.981 119.950 -0.125 0.000 2.688 308 F HA 0.346 4.875 4.527 0.002 0.000 0.310 308 F C 0.713 176.444 175.800 -0.115 0.000 1.098 308 F CA -0.886 57.052 58.000 -0.102 0.000 1.228 308 F CB 0.138 39.058 39.000 -0.132 0.000 1.042 308 F HN 0.072 nan 8.300 nan 0.000 0.557 309 E N 4.814 124.962 120.200 -0.087 0.000 2.324 309 E HA 0.109 4.461 4.350 0.002 0.000 0.271 309 E C -2.349 174.263 176.600 0.021 0.000 1.028 309 E CA -2.074 54.280 56.400 -0.076 0.000 0.890 309 E CB 0.896 30.531 29.700 -0.109 0.000 1.004 309 E HN -0.063 nan 8.360 nan 0.000 0.431 310 P HA 0.083 nan 4.420 nan 0.000 0.275 310 P C -0.898 176.455 177.300 0.089 0.000 1.228 310 P CA -0.316 62.843 63.100 0.098 0.000 0.786 310 P CB 1.149 32.935 31.700 0.143 0.000 0.927 311 A N 3.577 126.434 122.820 0.063 0.000 2.466 311 A HA 0.057 4.379 4.320 0.002 0.000 0.238 311 A C 0.756 178.380 177.584 0.066 0.000 1.074 311 A CA -0.234 51.835 52.037 0.052 0.000 0.774 311 A CB -0.240 18.778 19.000 0.029 0.000 1.015 311 A HN 0.629 nan 8.150 nan 0.000 0.498 312 R N 0.826 121.359 120.500 0.055 0.000 2.583 312 R HA -0.069 4.272 4.340 0.002 0.000 0.274 312 R C -0.406 175.922 176.300 0.047 0.000 0.998 312 R CA 0.053 56.184 56.100 0.052 0.000 1.081 312 R CB 0.139 30.456 30.300 0.030 0.000 0.940 312 R HN 0.766 nan 8.270 nan 0.000 0.413 313 N N 5.705 124.438 118.700 0.054 0.000 2.415 313 N HA 0.103 4.845 4.740 0.002 0.000 0.246 313 N C -1.821 173.706 175.510 0.028 0.000 1.078 313 N CA -2.067 51.012 53.050 0.049 0.000 0.942 313 N CB 1.270 39.798 38.487 0.068 0.000 1.140 313 N HN 0.425 nan 8.380 nan 0.000 0.501 314 P HA -0.050 nan 4.420 nan 0.000 0.237 314 P C 1.299 178.594 177.300 -0.008 0.000 1.178 314 P CA 0.615 63.717 63.100 0.004 0.000 0.766 314 P CB -0.016 31.685 31.700 0.002 0.000 0.876 315 I N -4.187 116.378 120.570 -0.008 0.000 3.111 315 I HA 0.077 4.249 4.170 0.002 0.000 0.272 315 I C -0.190 175.889 176.117 -0.064 0.000 1.268 315 I CA 0.127 61.405 61.300 -0.036 0.000 1.467 315 I CB -0.799 37.183 38.000 -0.031 0.000 1.087 315 I HN -0.284 nan 8.210 nan 0.000 0.467 316 S N 1.804 117.486 115.700 -0.030 0.000 3.766 316 S HA -0.074 4.398 4.470 0.002 0.000 0.416 316 S C -1.768 172.802 174.600 -0.050 0.000 0.902 316 S CA 0.230 58.413 58.200 -0.027 0.000 1.283 316 S CB -1.758 61.422 63.200 -0.035 0.000 0.891 316 S HN 0.622 nan 8.310 nan 0.000 0.556 317 P HA 0.364 nan 4.420 nan 0.000 0.272 317 P C -2.489 174.884 177.300 0.123 0.000 1.240 317 P CA -1.258 61.861 63.100 0.033 0.000 0.791 317 P CB -0.400 31.432 31.700 0.220 0.000 0.978 318 P HA -0.028 nan 4.420 nan 0.000 0.264 318 P C -0.051 177.426 177.300 0.296 0.000 1.183 318 P CA 0.032 63.288 63.100 0.261 0.000 0.763 318 P CB 0.160 32.064 31.700 0.340 0.000 0.807 319 V N 5.464 125.490 119.914 0.187 0.000 2.740 319 V HA 0.098 4.219 4.120 0.002 0.000 0.303 319 V C -0.462 175.738 176.094 0.176 0.000 1.054 319 V CA -0.213 62.160 62.300 0.122 0.000 1.106 319 V CB -0.273 31.584 31.823 0.057 0.000 0.957 319 V HN 0.304 nan 8.190 nan 0.000 0.486 320 F N 7.419 127.257 119.950 -0.188 0.000 2.368 320 F HA 0.440 4.968 4.527 0.002 0.000 0.362 320 F C 0.227 175.947 175.800 -0.132 0.000 1.137 320 F CA -1.098 56.760 58.000 -0.238 0.000 1.161 320 F CB -0.048 38.607 39.000 -0.575 0.000 1.265 320 F HN 0.644 nan 8.300 nan 0.000 0.530 321 N N 6.817 125.416 118.700 -0.170 0.000 2.439 321 N HA 0.113 4.854 4.740 0.002 0.000 0.243 321 N C 0.832 176.060 175.510 -0.471 0.000 1.088 321 N CA -0.025 52.865 53.050 -0.266 0.000 0.940 321 N CB 0.621 39.062 38.487 -0.077 0.000 1.180 321 N HN 0.758 nan 8.380 nan 0.000 0.505 322 M N 1.384 120.606 119.600 -0.631 0.000 2.557 322 M HA -0.029 4.453 4.480 0.002 0.000 0.259 322 M C 0.754 176.897 176.300 -0.261 0.000 1.086 322 M CA 0.556 55.525 55.300 -0.551 0.000 1.096 322 M CB 0.051 32.339 32.600 -0.521 0.000 1.424 322 M HN 0.353 nan 8.290 nan 0.000 0.488 323 N N 1.026 119.613 118.700 -0.190 0.000 2.467 323 N HA -0.085 4.656 4.740 0.002 0.000 0.184 323 N C 1.111 176.582 175.510 -0.066 0.000 1.106 323 N CA 0.750 53.736 53.050 -0.107 0.000 0.892 323 N CB 0.074 38.511 38.487 -0.084 0.000 0.969 323 N HN 0.655 nan 8.380 nan 0.000 0.454 324 Q N -0.588 119.177 119.800 -0.059 0.000 2.198 324 Q HA 0.216 4.557 4.340 0.002 0.000 0.209 324 Q C -0.668 175.342 176.000 0.017 0.000 0.848 324 Q CA -0.297 55.501 55.803 -0.008 0.000 0.974 324 Q CB -0.333 28.416 28.738 0.018 0.000 1.115 324 Q HN -0.073 nan 8.270 nan 0.000 0.494 325 N N 1.263 119.963 118.700 0.000 0.000 2.702 325 N HA -0.186 4.555 4.740 0.002 0.000 0.255 325 N C -1.347 174.218 175.510 0.092 0.000 0.983 325 N CA 0.698 53.770 53.050 0.036 0.000 0.768 325 N CB -0.967 37.535 38.487 0.025 0.000 0.918 325 N HN 0.504 nan 8.380 nan 0.000 0.540 326 I N 0.546 121.201 120.570 0.142 0.000 2.306 326 I HA 0.203 4.374 4.170 0.002 0.000 0.288 326 I C -1.212 175.105 176.117 0.333 0.000 1.036 326 I CA -1.826 59.604 61.300 0.217 0.000 1.221 326 I CB 1.313 39.451 38.000 0.230 0.000 1.385 326 I HN -0.017 nan 8.210 nan 0.000 0.472 327 P HA -0.103 nan 4.420 nan 0.000 0.240 327 P C -0.092 177.489 177.300 0.469 0.000 1.190 327 P CA 0.605 63.941 63.100 0.393 0.000 0.781 327 P CB 0.119 31.981 31.700 0.269 0.000 0.931 328 Y N 1.152 121.620 120.300 0.280 0.000 2.350 328 Y HA 0.392 4.943 4.550 0.002 0.000 0.340 328 Y C -0.912 175.115 175.900 0.211 0.000 1.006 328 Y CA -1.325 56.906 58.100 0.219 0.000 1.166 328 Y CB 0.331 38.882 38.460 0.153 0.000 1.168 328 Y HN -0.195 nan 8.280 nan 0.000 0.502 329 Y N 5.437 125.339 120.300 -0.664 0.000 2.341 329 Y HA 0.686 5.237 4.550 0.002 0.000 0.338 329 Y C -0.729 174.565 175.900 -1.009 0.000 0.965 329 Y CA -1.233 56.447 58.100 -0.701 0.000 1.108 329 Y CB 1.162 39.230 38.460 -0.653 0.000 1.180 329 Y HN 0.798 nan 8.280 nan 0.000 0.458 330 A N 4.898 126.955 122.820 -1.273 0.000 2.343 330 A HA 0.327 4.648 4.320 0.002 0.000 0.305 330 A C 0.164 177.267 177.584 -0.802 0.000 1.308 330 A CA -0.253 51.302 52.037 -0.803 0.000 0.949 330 A CB -0.324 18.473 19.000 -0.339 0.000 1.148 330 A HN 0.718 nan 8.150 nan 0.000 0.545 331 S N 2.020 117.402 115.700 -0.531 0.000 2.546 331 S HA 0.124 4.596 4.470 0.002 0.000 0.290 331 S C 1.205 175.562 174.600 -0.404 0.000 1.262 331 S CA 0.215 58.190 58.200 -0.375 0.000 1.083 331 S CB -0.082 62.885 63.200 -0.388 0.000 0.859 331 S HN 0.748 nan 8.310 nan 0.000 0.495 332 R N 2.770 122.994 120.500 -0.460 0.000 2.576 332 R HA 0.196 4.537 4.340 0.002 0.000 0.237 332 R C -0.893 174.895 176.300 -0.855 0.000 0.917 332 R CA 0.209 55.854 56.100 -0.759 0.000 1.002 332 R CB 0.571 30.186 30.300 -1.142 0.000 1.428 332 R HN 0.559 nan 8.270 nan 0.000 0.603 333 F N 0.653 120.559 119.950 -0.073 0.000 2.500 333 F HA 0.646 5.174 4.527 0.002 0.000 0.349 333 F C 0.597 176.365 175.800 -0.054 0.000 1.127 333 F CA -0.642 57.331 58.000 -0.045 0.000 0.998 333 F CB 2.111 41.104 39.000 -0.012 0.000 1.237 333 F HN 0.114 nan 8.300 nan 0.000 0.439 334 G N 0.586 109.427 108.800 0.067 0.000 2.350 334 G HA2 0.225 4.187 3.960 0.002 0.000 0.282 334 G HA3 0.225 4.187 3.960 0.002 0.000 0.282 334 G C -1.951 172.931 174.900 -0.030 0.000 1.314 334 G CA -0.840 44.269 45.100 0.016 0.000 0.915 334 G HN 0.484 nan 8.290 nan 0.000 0.499 335 V N -0.006 119.889 119.914 -0.031 0.000 2.775 335 V HA 0.636 4.758 4.120 0.002 0.000 0.299 335 V C -0.051 175.992 176.094 -0.085 0.000 1.062 335 V CA -0.207 62.069 62.300 -0.039 0.000 1.063 335 V CB 1.202 33.020 31.823 -0.010 0.000 0.994 335 V HN 1.084 nan 8.190 nan 0.000 0.483 336 L N 6.337 127.512 121.223 -0.081 0.000 2.298 336 L HA 0.597 4.938 4.340 0.002 0.000 0.284 336 L C -0.294 176.533 176.870 -0.073 0.000 1.013 336 L CA 0.211 54.991 54.840 -0.100 0.000 0.824 336 L CB 1.372 43.368 42.059 -0.106 0.000 1.221 336 L HN 0.634 nan 8.230 nan 0.000 0.418 337 E N 2.795 122.968 120.200 -0.045 0.000 2.191 337 E HA 0.459 4.811 4.350 0.002 0.000 0.274 337 E C -0.937 175.615 176.600 -0.079 0.000 0.948 337 E CA -0.513 55.853 56.400 -0.058 0.000 0.802 337 E CB 1.948 31.676 29.700 0.047 0.000 1.137 337 E HN 0.535 nan 8.360 nan 0.000 0.397 338 S N 2.050 117.598 115.700 -0.252 0.000 2.442 338 S HA 0.523 4.995 4.470 0.002 0.000 0.297 338 S C -0.842 173.516 174.600 -0.405 0.000 1.131 338 S CA -0.545 57.543 58.200 -0.187 0.000 1.092 338 S CB 0.284 63.408 63.200 -0.127 0.000 0.998 338 S HN 0.292 nan 8.310 nan 0.000 0.478 339 Y N 0.818 121.110 120.300 -0.013 0.000 2.536 339 Y HA 0.568 5.119 4.550 0.002 0.000 0.347 339 Y C 0.296 176.206 175.900 0.016 0.000 1.000 339 Y CA -1.138 56.966 58.100 0.006 0.000 1.051 339 Y CB 1.497 39.974 38.460 0.028 0.000 1.259 339 Y HN 0.458 nan 8.280 nan 0.000 0.468 340 R N 3.826 124.418 120.500 0.153 0.000 2.343 340 R HA 0.504 4.845 4.340 0.002 0.000 0.320 340 R C -2.842 173.483 176.300 0.041 0.000 0.956 340 R CA -1.749 54.395 56.100 0.075 0.000 0.836 340 R CB 1.102 31.410 30.300 0.013 0.000 1.151 340 R HN 0.455 nan 8.270 nan 0.000 0.450 341 P HA 0.263 nan 4.420 nan 0.000 0.281 341 P C -0.594 176.462 177.300 -0.406 0.000 1.281 341 P CA -0.573 62.463 63.100 -0.106 0.000 0.811 341 P CB 1.082 32.781 31.700 -0.002 0.000 1.154 342 I N 0.568 120.944 120.570 -0.323 0.000 2.392 342 I HA 0.295 4.467 4.170 0.002 0.000 0.295 342 I C -0.222 175.690 176.117 -0.341 0.000 0.985 342 I CA -0.434 60.645 61.300 -0.367 0.000 1.221 342 I CB 0.653 38.576 38.000 -0.127 0.000 1.366 342 I HN 0.205 nan 8.210 nan 0.000 0.467 343 F N 3.105 123.067 119.950 0.020 0.000 2.541 343 F HA 0.631 5.160 4.527 0.003 0.000 0.331 343 F C 0.707 176.505 175.800 -0.003 0.000 1.057 343 F CA -0.872 57.130 58.000 0.004 0.000 0.975 343 F CB 1.625 40.625 39.000 -0.000 0.000 1.246 343 F HN 0.387 nan 8.300 nan 0.000 0.484 344 T N -1.950 112.731 114.554 0.212 0.000 2.901 344 T HA 0.793 5.144 4.350 0.002 0.000 0.293 344 T C -0.019 174.721 174.700 0.067 0.000 1.084 344 T CA -0.289 61.875 62.100 0.108 0.000 1.008 344 T CB 1.419 70.320 68.868 0.055 0.000 1.170 344 T HN 1.641 nan 8.240 nan 0.000 0.509 345 G N 1.318 110.137 108.800 0.032 0.000 2.598 345 G HA2 -0.219 3.742 3.960 0.002 0.000 0.244 345 G HA3 -0.219 3.742 3.960 0.002 0.000 0.244 345 G C 0.848 175.737 174.900 -0.018 0.000 1.302 345 G CA 0.802 45.901 45.100 -0.002 0.000 0.903 345 G HN 2.097 nan 8.290 nan 0.000 0.575 346 S N -0.827 114.842 115.700 -0.051 0.000 2.593 346 S HA 0.398 4.869 4.470 0.002 0.000 0.217 346 S C 1.111 175.621 174.600 -0.150 0.000 0.966 346 S CA 1.020 59.174 58.200 -0.077 0.000 0.914 346 S CB 0.233 63.393 63.200 -0.066 0.000 0.776 346 S HN 1.557 nan 8.310 nan 0.000 0.523 347 L N 3.453 124.566 121.223 -0.183 0.000 2.513 347 L HA 0.426 4.768 4.340 0.002 0.000 0.272 347 L C -0.340 176.129 176.870 -0.668 0.000 1.187 347 L CA 0.491 55.140 54.840 -0.319 0.000 0.895 347 L CB 0.128 42.037 42.059 -0.249 0.000 1.147 347 L HN 0.239 nan 8.230 nan 0.000 0.483 348 N N 2.169 120.431 118.700 -0.730 0.000 2.640 348 N HA 0.114 4.856 4.740 0.002 0.000 0.262 348 N C 0.445 175.596 175.510 -0.598 0.000 1.174 348 N CA 0.372 52.779 53.050 -1.071 0.000 0.791 348 N CB 1.146 39.347 38.487 -0.476 0.000 1.279 348 N HN 0.751 nan 8.380 nan 0.000 0.535 349 T N -0.721 113.493 114.554 -0.566 0.000 3.085 349 T HA 0.267 4.618 4.350 0.002 0.000 0.263 349 T C 1.113 175.892 174.700 0.133 0.000 1.127 349 T CA 0.693 62.765 62.100 -0.047 0.000 1.103 349 T CB -0.252 68.707 68.868 0.151 0.000 0.921 349 T HN 0.675 nan 8.240 nan 0.000 0.510 350 G N 1.089 110.038 108.800 0.247 0.000 2.645 350 G HA2 -0.200 3.762 3.960 0.002 0.000 0.246 350 G HA3 -0.200 3.762 3.960 0.002 0.000 0.246 350 G C -0.117 174.961 174.900 0.297 0.000 1.322 350 G CA -0.340 44.924 45.100 0.274 0.000 0.898 350 G HN 0.654 nan 8.290 nan 0.000 0.573 351 S N -0.666 115.143 115.700 0.182 0.000 2.593 351 S HA 0.557 5.028 4.470 0.002 0.000 0.269 351 S C 0.517 175.210 174.600 0.155 0.000 1.334 351 S CA 0.257 58.546 58.200 0.147 0.000 1.015 351 S CB 0.538 63.793 63.200 0.092 0.000 0.912 351 S HN 0.634 nan 8.310 nan 0.000 0.541 352 I N 2.158 122.826 120.570 0.164 0.000 2.468 352 I HA 0.280 4.451 4.170 0.002 0.000 0.285 352 I C -0.921 175.275 176.117 0.132 0.000 1.039 352 I CA -0.699 60.693 61.300 0.153 0.000 1.074 352 I CB 1.828 39.958 38.000 0.217 0.000 1.228 352 I HN 0.411 nan 8.210 nan 0.000 0.436 353 D N 5.740 126.156 120.400 0.027 0.000 2.255 353 D HA 0.392 5.034 4.640 0.002 0.000 0.249 353 D C -0.460 175.753 176.300 -0.145 0.000 1.078 353 D CA -0.120 53.869 54.000 -0.018 0.000 0.896 353 D CB 2.597 43.349 40.800 -0.080 0.000 1.194 353 D HN 0.040 nan 8.370 nan 0.000 0.429 354 V N 2.393 122.218 119.914 -0.148 0.000 2.378 354 V HA 0.305 4.426 4.120 0.002 0.000 0.288 354 V C 0.237 176.137 176.094 -0.325 0.000 1.016 354 V CA -0.902 61.157 62.300 -0.401 0.000 0.840 354 V CB 1.533 33.020 31.823 -0.559 0.000 0.994 354 V HN 0.323 nan 8.190 nan 0.000 0.431 355 R N 4.843 125.105 120.500 -0.398 0.000 2.308 355 R HA 0.654 4.995 4.340 0.002 0.000 0.305 355 R C -0.645 175.374 176.300 -0.470 0.000 1.053 355 R CA 0.096 55.979 56.100 -0.362 0.000 0.957 355 R CB 0.680 30.769 30.300 -0.351 0.000 1.022 355 R HN 0.723 nan 8.270 nan 0.000 0.461 356 M N 3.625 122.949 119.600 -0.461 0.000 2.190 356 M HA 0.335 4.816 4.480 0.002 0.000 0.312 356 M C -0.941 175.058 176.300 -0.501 0.000 0.990 356 M CA -0.316 54.540 55.300 -0.740 0.000 0.927 356 M CB 2.285 34.326 32.600 -0.932 0.000 1.571 356 M HN 0.463 nan 8.290 nan 0.000 0.427 357 Q N 3.136 122.637 119.800 -0.499 0.000 2.295 357 Q HA 0.406 4.748 4.340 0.002 0.000 0.259 357 Q C -1.691 174.221 176.000 -0.147 0.000 0.966 357 Q CA -0.476 55.204 55.803 -0.205 0.000 0.763 357 Q CB 2.328 31.017 28.738 -0.082 0.000 1.283 357 Q HN 0.634 nan 8.270 nan 0.000 0.445 358 V N 3.683 123.575 119.914 -0.035 0.000 2.529 358 V HA 0.229 4.350 4.120 0.002 0.000 0.292 358 V C -0.035 176.133 176.094 0.123 0.000 1.028 358 V CA 0.735 63.075 62.300 0.066 0.000 1.074 358 V CB 1.073 32.960 31.823 0.107 0.000 0.958 358 V HN 0.804 nan 8.190 nan 0.000 0.481 359 T N 7.616 122.285 114.554 0.192 0.000 2.916 359 T HA 0.426 4.777 4.350 0.002 0.000 0.298 359 T C -2.875 171.938 174.700 0.188 0.000 1.031 359 T CA -1.172 61.055 62.100 0.212 0.000 0.993 359 T CB 2.219 71.257 68.868 0.283 0.000 1.045 359 T HN 0.421 nan 8.240 nan 0.000 0.454 360 P HA 0.350 nan 4.420 nan 0.000 0.282 360 P C -0.898 176.416 177.300 0.024 0.000 1.262 360 P CA -0.386 62.757 63.100 0.071 0.000 0.773 360 P CB 0.562 32.286 31.700 0.040 0.000 0.879 361 V N 5.444 125.354 119.914 -0.007 0.000 2.347 361 V HA 0.175 4.297 4.120 0.002 0.000 0.280 361 V C 0.409 176.437 176.094 -0.110 0.000 1.021 361 V CA -0.802 61.424 62.300 -0.123 0.000 0.847 361 V CB 1.392 33.065 31.823 -0.249 0.000 0.990 361 V HN 0.378 nan 8.190 nan 0.000 0.444 362 L N 5.892 127.012 121.223 -0.171 0.000 2.363 362 L HA 0.644 4.986 4.340 0.002 0.000 0.286 362 L C 0.772 177.535 176.870 -0.178 0.000 1.106 362 L CA 0.443 55.204 54.840 -0.132 0.000 0.859 362 L CB 0.313 42.302 42.059 -0.116 0.000 1.223 362 L HN 0.787 nan 8.230 nan 0.000 0.446 363 A N 2.966 125.737 122.820 -0.082 0.000 2.310 363 A HA 0.352 4.673 4.320 0.002 0.000 0.260 363 A C 1.417 178.944 177.584 -0.096 0.000 1.112 363 A CA 0.340 52.310 52.037 -0.110 0.000 0.804 363 A CB 0.009 18.994 19.000 -0.025 0.000 1.081 363 A HN 0.880 nan 8.150 nan 0.000 0.499 364 T N -0.955 113.538 114.554 -0.101 0.000 2.962 364 T HA -0.154 4.198 4.350 0.002 0.000 0.270 364 T C 1.018 175.689 174.700 -0.049 0.000 1.088 364 T CA 1.262 63.316 62.100 -0.078 0.000 1.127 364 T CB -0.585 68.238 68.868 -0.075 0.000 0.883 364 T HN 0.807 nan 8.240 nan 0.000 0.493 365 N N 2.019 120.701 118.700 -0.029 0.000 2.575 365 N HA -0.066 4.675 4.740 0.002 0.000 0.192 365 N C 0.120 175.616 175.510 -0.024 0.000 1.200 365 N CA 0.314 53.355 53.050 -0.014 0.000 0.897 365 N CB -0.999 37.496 38.487 0.013 0.000 0.990 365 N HN 0.340 nan 8.380 nan 0.000 0.449 366 N N -1.886 116.792 118.700 -0.036 0.000 2.800 366 N HA -0.158 4.584 4.740 0.002 0.000 0.250 366 N C -1.022 174.447 175.510 -0.070 0.000 1.078 366 N CA 1.328 54.347 53.050 -0.051 0.000 0.804 366 N CB -1.924 36.535 38.487 -0.046 0.000 1.135 366 N HN 0.404 nan 8.380 nan 0.000 0.565 367 T N 0.053 114.562 114.554 -0.075 0.000 2.895 367 T HA 0.414 4.766 4.350 0.002 0.000 0.283 367 T C 0.207 174.796 174.700 -0.186 0.000 1.014 367 T CA -0.138 61.856 62.100 -0.176 0.000 1.037 367 T CB 2.117 70.815 68.868 -0.285 0.000 1.006 367 T HN -0.054 nan 8.240 nan 0.000 0.468 368 T N 2.852 117.248 114.554 -0.263 0.000 2.799 368 T HA 0.556 4.907 4.350 0.002 0.000 0.286 368 T C -1.257 173.227 174.700 -0.359 0.000 0.973 368 T CA -0.170 61.822 62.100 -0.181 0.000 1.035 368 T CB 0.053 68.850 68.868 -0.118 0.000 0.932 368 T HN 0.391 nan 8.240 nan 0.000 0.469 369 Y N 2.620 122.796 120.300 -0.207 0.000 2.446 369 Y HA 0.427 4.978 4.550 0.002 0.000 0.345 369 Y C 0.622 176.520 175.900 -0.003 0.000 0.984 369 Y CA -1.354 56.602 58.100 -0.241 0.000 1.058 369 Y CB 1.349 39.496 38.460 -0.521 0.000 1.220 369 Y HN 0.460 nan 8.280 nan 0.000 0.455 370 N N 3.401 122.280 118.700 0.299 0.000 2.414 370 N HA 0.371 5.112 4.740 0.002 0.000 0.256 370 N C -1.238 174.494 175.510 0.370 0.000 1.029 370 N CA -0.134 53.085 53.050 0.282 0.000 0.948 370 N CB 1.139 39.755 38.487 0.215 0.000 1.102 370 N HN 0.431 nan 8.380 nan 0.000 0.496 371 L N 1.687 123.117 121.223 0.345 0.000 2.279 371 L HA 0.613 4.954 4.340 0.002 0.000 0.262 371 L C 0.095 177.194 176.870 0.382 0.000 1.019 371 L CA -0.736 54.346 54.840 0.402 0.000 0.823 371 L CB 1.388 43.737 42.059 0.482 0.000 1.358 371 L HN 0.358 nan 8.230 nan 0.000 0.432 372 I N 1.312 122.073 120.570 0.319 0.000 2.312 372 I HA 0.553 4.724 4.170 0.002 0.000 0.290 372 I C -0.020 176.041 176.117 -0.093 0.000 1.008 372 I CA -0.570 60.768 61.300 0.063 0.000 1.226 372 I CB 1.372 39.372 38.000 -0.001 0.000 1.371 372 I HN 0.567 nan 8.210 nan 0.000 0.468 373 A N 7.161 129.672 122.820 -0.514 0.000 2.289 373 A HA 0.672 4.993 4.320 0.002 0.000 0.298 373 A C -0.845 176.326 177.584 -0.689 0.000 1.208 373 A CA -0.161 51.292 52.037 -0.973 0.000 0.845 373 A CB -0.003 18.250 19.000 -1.246 0.000 1.125 373 A HN 0.603 nan 8.150 nan 0.000 0.517 374 F N 1.716 121.322 119.950 -0.575 0.000 2.375 374 F HA 0.356 4.884 4.527 0.002 0.000 0.361 374 F C 0.539 176.033 175.800 -0.509 0.000 1.117 374 F CA -0.128 57.550 58.000 -0.537 0.000 1.037 374 F CB 2.304 41.033 39.000 -0.451 0.000 1.192 374 F HN 0.441 nan 8.300 nan 0.000 0.452 375 T N 4.634 118.934 114.554 -0.423 0.000 2.756 375 T HA 0.390 4.741 4.350 0.002 0.000 0.290 375 T C -0.528 173.859 174.700 -0.521 0.000 0.985 375 T CA -0.404 61.496 62.100 -0.334 0.000 0.955 375 T CB 0.163 68.867 68.868 -0.274 0.000 0.930 375 T HN 0.160 nan 8.240 nan 0.000 0.451 376 F N 2.845 122.454 119.950 -0.568 0.000 2.421 376 F HA 0.289 4.818 4.527 0.002 0.000 0.358 376 F C 1.183 176.676 175.800 -0.511 0.000 1.115 376 F CA -0.706 56.912 58.000 -0.636 0.000 1.160 376 F CB 0.795 39.105 39.000 -1.150 0.000 1.123 376 F HN 0.349 nan 8.300 nan 0.000 0.508 377 Q N 3.848 123.457 119.800 -0.318 0.000 2.462 377 Q HA 0.324 4.666 4.340 0.002 0.000 0.247 377 Q C -0.939 175.051 176.000 -0.017 0.000 1.044 377 Q CA -0.644 54.907 55.803 -0.420 0.000 0.803 377 Q CB 1.258 29.514 28.738 -0.803 0.000 1.190 377 Q HN 0.622 nan 8.270 nan 0.000 0.507 378 C N 1.289 120.695 119.300 0.176 0.000 2.637 378 C HA 0.218 4.680 4.460 0.002 0.000 0.418 378 C C 1.922 177.024 174.990 0.186 0.000 1.319 378 C CA -0.033 59.106 59.018 0.202 0.000 1.949 378 C CB 0.036 27.917 27.740 0.235 0.000 2.639 378 C HN 0.986 nan 8.230 nan 0.000 0.594 379 A N 3.058 125.965 122.820 0.146 0.000 1.969 379 A HA 0.047 4.369 4.320 0.002 0.000 0.218 379 A C 1.123 178.768 177.584 0.101 0.000 1.169 379 A CA 1.275 53.382 52.037 0.118 0.000 0.635 379 A CB -0.079 18.981 19.000 0.100 0.000 0.810 379 A HN 0.764 nan 8.150 nan 0.000 0.445 380 S N -1.495 114.260 115.700 0.091 0.000 2.542 380 S HA 0.651 5.123 4.470 0.002 0.000 0.293 380 S C -0.112 174.514 174.600 0.044 0.000 1.089 380 S CA -0.279 57.951 58.200 0.051 0.000 0.961 380 S CB 1.725 64.933 63.200 0.014 0.000 1.062 380 S HN 0.712 nan 8.310 nan 0.000 0.483 381 A N 0.908 123.746 122.820 0.030 0.000 2.407 381 A HA 0.683 5.005 4.320 0.002 0.000 0.248 381 A C 1.218 178.780 177.584 -0.036 0.000 1.082 381 A CA 0.459 52.511 52.037 0.025 0.000 0.785 381 A CB -0.281 18.736 19.000 0.028 0.000 1.020 381 A HN 1.356 nan 8.150 nan 0.000 0.489 382 G N 0.037 108.795 108.800 -0.070 0.000 3.758 382 G HA2 -0.017 3.945 3.960 0.002 0.000 0.206 382 G HA3 -0.017 3.945 3.960 0.002 0.000 0.206 382 G C 0.819 175.572 174.900 -0.244 0.000 0.946 382 G CA 0.500 45.516 45.100 -0.141 0.000 0.885 382 G HN 0.957 nan 8.290 nan 0.000 0.392 383 L N 0.727 121.710 121.223 -0.400 0.000 2.187 383 L HA 0.310 4.652 4.340 0.002 0.000 0.213 383 L C 1.618 177.949 176.870 -0.897 0.000 1.100 383 L CA 1.970 56.361 54.840 -0.747 0.000 0.765 383 L CB -0.472 40.922 42.059 -1.109 0.000 0.904 383 L HN 0.244 nan 8.230 nan 0.000 0.437 384 F N -1.811 118.042 119.950 -0.161 0.000 2.661 384 F HA 0.314 4.843 4.527 0.003 0.000 0.306 384 F C 0.817 176.557 175.800 -0.099 0.000 1.094 384 F CA -0.862 57.044 58.000 -0.156 0.000 1.254 384 F CB -0.576 38.339 39.000 -0.142 0.000 1.040 384 F HN 0.024 nan 8.300 nan 0.000 0.562 385 N N 3.398 122.096 118.700 -0.003 0.000 2.414 385 N HA 0.139 4.881 4.740 0.002 0.000 0.256 385 N C -1.866 173.623 175.510 -0.034 0.000 1.029 385 N CA -1.837 51.207 53.050 -0.010 0.000 0.948 385 N CB 1.718 40.189 38.487 -0.027 0.000 1.102 385 N HN -0.086 nan 8.380 nan 0.000 0.496 386 P HA -0.066 nan 4.420 nan 0.000 0.228 386 P C 0.969 178.252 177.300 -0.029 0.000 1.151 386 P CA 1.063 64.151 63.100 -0.020 0.000 0.770 386 P CB 0.020 31.717 31.700 -0.004 0.000 0.786 387 T N -3.857 110.679 114.554 -0.031 0.000 3.081 387 T HA 0.103 4.455 4.350 0.002 0.000 0.255 387 T C 0.753 175.426 174.700 -0.046 0.000 1.113 387 T CA 0.006 62.086 62.100 -0.033 0.000 1.082 387 T CB -0.610 68.242 68.868 -0.027 0.000 0.939 387 T HN -0.182 nan 8.240 nan 0.000 0.506 388 V N 2.324 122.200 119.914 -0.063 0.000 2.439 388 V HA 0.493 4.615 4.120 0.002 0.000 0.282 388 V C -0.407 175.631 176.094 -0.093 0.000 1.039 388 V CA -0.901 61.348 62.300 -0.085 0.000 0.913 388 V CB 1.049 32.804 31.823 -0.113 0.000 0.983 388 V HN 0.446 nan 8.190 nan 0.000 0.460 389 N N 2.000 120.649 118.700 -0.084 0.000 2.321 389 N HA 0.884 5.626 4.740 0.002 0.000 0.290 389 N C 0.062 175.528 175.510 -0.072 0.000 1.212 389 N CA 0.172 53.177 53.050 -0.074 0.000 0.767 389 N CB 2.281 40.738 38.487 -0.051 0.000 1.494 389 N HN 1.054 nan 8.380 nan 0.000 0.479 390 G N -0.716 108.049 108.800 -0.059 0.000 2.280 390 G HA2 0.153 4.115 3.960 0.002 0.000 0.277 390 G HA3 0.153 4.115 3.960 0.002 0.000 0.277 390 G C -1.301 173.580 174.900 -0.031 0.000 1.288 390 G CA -0.299 44.780 45.100 -0.035 0.000 1.075 390 G HN 0.839 nan 8.290 nan 0.000 0.480 391 T N -3.070 111.490 114.554 0.010 0.000 2.906 391 T HA 0.815 5.166 4.350 0.002 0.000 0.295 391 T C -1.150 173.622 174.700 0.120 0.000 1.075 391 T CA -0.065 62.054 62.100 0.032 0.000 1.005 391 T CB 1.979 70.866 68.868 0.032 0.000 1.136 391 T HN 2.136 nan 8.240 nan 0.000 0.498 392 V N 0.850 120.834 119.914 0.116 0.000 2.686 392 V HA 0.862 4.983 4.120 0.002 0.000 0.306 392 V C -1.026 175.142 176.094 0.123 0.000 1.065 392 V CA -0.357 62.073 62.300 0.215 0.000 0.894 392 V CB 1.257 33.231 31.823 0.252 0.000 1.004 392 V HN 1.564 nan 8.190 nan 0.000 0.424 393 A N 7.032 129.912 122.820 0.100 0.000 2.393 393 A HA 0.916 5.238 4.320 0.002 0.000 0.306 393 A C -1.225 176.414 177.584 0.092 0.000 1.050 393 A CA -0.544 51.544 52.037 0.084 0.000 0.724 393 A CB 1.505 20.539 19.000 0.055 0.000 1.248 393 A HN 1.318 nan 8.150 nan 0.000 0.424 394 I N 1.558 122.204 120.570 0.127 0.000 2.686 394 I HA 0.772 4.944 4.170 0.002 0.000 0.295 394 I C 0.035 176.234 176.117 0.137 0.000 1.114 394 I CA 0.515 61.886 61.300 0.118 0.000 1.038 394 I CB 2.191 40.260 38.000 0.115 0.000 1.238 394 I HN 1.494 nan 8.210 nan 0.000 0.420 395 G N 6.013 114.855 108.800 0.070 0.000 2.359 395 G HA2 0.103 4.064 3.960 0.002 0.000 0.303 395 G HA3 0.103 4.064 3.960 0.002 0.000 0.303 395 G C -3.249 171.647 174.900 -0.007 0.000 1.293 395 G CA -0.875 44.151 45.100 -0.124 0.000 0.964 395 G HN 0.482 nan 8.290 nan 0.000 0.531 396 P HA 0.466 nan 4.420 nan 0.000 0.276 396 P C -0.190 176.962 177.300 -0.247 0.000 1.235 396 P CA -0.181 62.504 63.100 -0.692 0.000 0.772 396 P CB 1.433 32.797 31.700 -0.560 0.000 0.871 397 V N 4.795 124.511 119.914 -0.331 0.000 2.385 397 V HA 0.145 4.267 4.120 0.002 0.000 0.269 397 V C 0.478 176.576 176.094 0.007 0.000 1.043 397 V CA -0.410 61.755 62.300 -0.225 0.000 0.906 397 V CB 1.313 32.912 31.823 -0.373 0.000 0.995 397 V HN 0.285 nan 8.190 nan 0.000 0.467 398 V N 5.280 125.284 119.914 0.150 0.000 2.417 398 V HA 0.441 4.562 4.120 0.002 0.000 0.291 398 V C -0.159 176.066 176.094 0.217 0.000 1.024 398 V CA -0.597 61.788 62.300 0.142 0.000 0.861 398 V CB 1.477 33.350 31.823 0.084 0.000 0.985 398 V HN 0.892 nan 8.190 nan 0.000 0.436 399 H N 2.825 121.970 119.070 0.126 0.000 2.538 399 H HA 0.580 5.138 4.556 0.003 0.000 0.353 399 H C -1.199 174.163 175.328 0.056 0.000 1.109 399 H CA -0.378 55.714 56.048 0.074 0.000 1.192 399 H CB 2.217 32.023 29.762 0.072 0.000 1.555 399 H HN 0.641 nan 8.280 nan 0.000 0.518 400 T N 4.461 118.690 114.554 -0.542 0.000 2.841 400 T HA 0.468 4.819 4.350 0.002 0.000 0.283 400 T C -0.644 173.700 174.700 -0.593 0.000 1.000 400 T CA -0.472 61.384 62.100 -0.407 0.000 0.977 400 T CB 0.492 69.253 68.868 -0.177 0.000 0.979 400 T HN 0.786 nan 8.240 nan 0.000 0.446 401 C N 1.843 120.958 119.300 -0.309 0.000 3.311 401 C HA 0.775 5.236 4.460 0.002 0.000 0.325 401 C C -3.237 171.723 174.990 -0.051 0.000 1.352 401 C CA -2.517 56.405 59.018 -0.160 0.000 1.308 401 C CB 0.816 28.526 27.740 -0.050 0.000 1.619 401 C HN 0.529 nan 8.230 nan 0.000 0.469 402 P HA 0.367 nan 4.420 nan 0.000 0.268 402 P C -0.145 177.161 177.300 0.011 0.000 1.204 402 P CA 0.764 63.860 63.100 -0.007 0.000 0.768 402 P CB 0.429 32.127 31.700 -0.003 0.000 0.842 403 A N 3.420 126.239 122.820 -0.002 0.000 2.302 403 A HA 0.515 4.836 4.320 0.002 0.000 0.285 403 A C 1.619 179.196 177.584 -0.012 0.000 1.105 403 A CA 0.158 52.190 52.037 -0.009 0.000 0.816 403 A CB 0.149 19.120 19.000 -0.049 0.000 1.067 403 A HN 0.554 nan 8.150 nan 0.000 0.489 404 A N 1.630 124.447 122.820 -0.006 0.000 1.986 404 A HA 0.026 4.348 4.320 0.002 0.000 0.220 404 A C 1.166 178.737 177.584 -0.022 0.000 1.171 404 A CA 1.881 53.917 52.037 -0.001 0.000 0.640 404 A CB -0.304 18.707 19.000 0.017 0.000 0.811 404 A HN 1.011 nan 8.150 nan 0.000 0.451 405 R N -3.510 116.960 120.500 -0.050 0.000 2.716 405 R HA 0.673 5.014 4.340 0.002 0.000 0.271 405 R C -0.375 175.875 176.300 -0.083 0.000 1.028 405 R CA -0.385 55.681 56.100 -0.057 0.000 0.883 405 R CB 0.784 31.051 30.300 -0.055 0.000 1.250 405 R HN 0.250 nan 8.270 nan 0.000 0.465 406 A N 1.486 124.264 122.820 -0.071 0.000 2.429 406 A HA 0.409 4.731 4.320 0.002 0.000 0.242 406 A C -2.102 175.414 177.584 -0.113 0.000 1.088 406 A CA -1.098 50.890 52.037 -0.081 0.000 0.784 406 A CB -0.547 18.422 19.000 -0.053 0.000 1.038 406 A HN 0.543 nan 8.150 nan 0.000 0.501 407 P HA 0.268 nan 4.420 nan 0.000 0.265 407 P C -0.775 176.467 177.300 -0.096 0.000 1.193 407 P CA 0.176 63.182 63.100 -0.157 0.000 0.765 407 P CB 0.556 32.179 31.700 -0.127 0.000 0.823 408 V N 0.268 120.124 119.914 -0.096 0.000 2.656 408 V HA 0.657 4.778 4.120 0.002 0.000 0.307 408 V C 0.178 176.253 176.094 -0.032 0.000 1.051 408 V CA -0.907 61.362 62.300 -0.052 0.000 0.893 408 V CB 1.272 33.068 31.823 -0.046 0.000 0.999 408 V HN 0.590 nan 8.190 nan 0.000 0.426 409 T N 1.341 115.889 114.554 -0.011 0.000 2.860 409 T HA 0.542 4.894 4.350 0.002 0.000 0.299 409 T C 0.649 175.353 174.700 0.007 0.000 1.045 409 T CA 0.027 62.130 62.100 0.005 0.000 1.071 409 T CB 1.319 70.193 68.868 0.010 0.000 0.985 409 T HN 1.664 nan 8.240 nan 0.000 0.537 410 V N 0.000 119.924 119.914 0.017 0.000 2.409 410 V HA 0.000 4.121 4.120 0.002 0.000 0.244 410 V CA 0.000 62.311 62.300 0.019 0.000 1.235 410 V CB 0.000 31.839 31.823 0.026 0.000 1.184 410 V HN 0.000 nan 8.190 nan 0.000 0.556