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 1pwb_1_B DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 206 S N 0.984 116.683 115.700 -0.002 0.000 2.368 206 S HA 0.002 4.473 4.470 0.002 0.000 0.224 206 S C 1.811 176.410 174.600 -0.002 0.000 1.029 206 S CA 1.325 59.523 58.200 -0.002 0.000 0.988 206 S CB -0.698 62.501 63.200 -0.003 0.000 0.838 206 S HN 0.404 nan 8.310 nan 0.000 0.462 207 L N 1.662 122.883 121.223 -0.002 0.000 2.083 207 L HA -0.103 4.238 4.340 0.002 0.000 0.209 207 L C 3.116 179.985 176.870 -0.002 0.000 1.083 207 L CA 1.687 56.526 54.840 -0.002 0.000 0.752 207 L CB -0.454 41.604 42.059 -0.002 0.000 0.899 207 L HN 0.443 nan 8.230 nan 0.000 0.433 208 R N 0.188 120.688 120.500 -0.001 0.000 2.073 208 R HA -0.240 4.101 4.340 0.002 0.000 0.234 208 R C 2.178 178.478 176.300 -0.001 0.000 1.134 208 R CA 1.834 57.934 56.100 -0.001 0.000 0.952 208 R CB -0.322 29.978 30.300 -0.000 0.000 0.850 208 R HN 0.307 nan 8.270 nan 0.000 0.433 209 Q N 0.319 120.119 119.800 -0.001 0.000 2.096 209 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 209 Q C 2.263 178.262 176.000 -0.002 0.000 0.982 209 Q CA 2.191 57.993 55.803 -0.001 0.000 0.850 209 Q CB 0.084 28.821 28.738 -0.002 0.000 0.901 209 Q HN 0.515 nan 8.270 nan 0.000 0.422 210 Q N -1.002 118.797 119.800 -0.002 0.000 2.084 210 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 210 Q C 2.110 178.110 176.000 -0.001 0.000 0.978 210 Q CA 1.608 57.409 55.803 -0.003 0.000 0.844 210 Q CB 0.042 28.778 28.738 -0.003 0.000 0.898 210 Q HN 0.244 nan 8.270 nan 0.000 0.426 211 V N 1.308 121.222 119.914 -0.001 0.000 2.295 211 V HA -0.279 3.842 4.120 0.002 0.000 0.246 211 V C 1.878 177.974 176.094 0.002 0.000 1.049 211 V CA 2.073 64.373 62.300 0.001 0.000 1.024 211 V CB -0.483 31.341 31.823 0.001 0.000 0.648 211 V HN 0.401 nan 8.190 nan 0.000 0.447 212 E N 0.370 120.572 120.200 0.002 0.000 2.110 212 E HA -0.207 4.144 4.350 0.002 0.000 0.193 212 E C 2.294 178.896 176.600 0.004 0.000 0.988 212 E CA 1.295 57.697 56.400 0.004 0.000 0.804 212 E CB -0.366 29.335 29.700 0.002 0.000 0.745 212 E HN 0.618 nan 8.360 nan 0.000 0.458 213 A N 1.472 124.293 122.820 0.002 0.000 1.877 213 A HA -0.160 4.161 4.320 0.002 0.000 0.216 213 A C 2.234 179.820 177.584 0.004 0.000 1.186 213 A CA 1.092 53.129 52.037 0.001 0.000 0.620 213 A CB -0.702 18.297 19.000 -0.003 0.000 0.822 213 A HN 0.135 nan 8.150 nan 0.000 0.443 214 L N -0.749 120.476 121.223 0.004 0.000 2.083 214 L HA -0.263 4.078 4.340 0.002 0.000 0.209 214 L C 2.885 179.762 176.870 0.012 0.000 1.083 214 L CA 1.777 56.621 54.840 0.006 0.000 0.752 214 L CB -0.476 41.584 42.059 0.002 0.000 0.899 214 L HN 0.619 nan 8.230 nan 0.000 0.433 215 Q N 0.039 119.846 119.800 0.012 0.000 2.096 215 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 215 Q C 2.149 178.164 176.000 0.026 0.000 0.982 215 Q CA 1.874 57.687 55.803 0.016 0.000 0.850 215 Q CB -0.248 28.497 28.738 0.013 0.000 0.901 215 Q HN 0.520 nan 8.270 nan 0.000 0.422 216 G N -0.017 108.798 108.800 0.025 0.000 2.408 216 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 216 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 216 G C 1.204 176.139 174.900 0.058 0.000 1.150 216 G CA 0.577 45.698 45.100 0.035 0.000 0.776 216 G HN 0.392 nan 8.290 nan 0.000 0.542 217 Q N -0.199 119.629 119.800 0.045 0.000 2.079 217 Q HA -0.024 4.317 4.340 0.002 0.000 0.200 217 Q C 2.822 178.874 176.000 0.088 0.000 0.974 217 Q CA 1.137 56.979 55.803 0.065 0.000 0.840 217 Q CB -0.170 28.587 28.738 0.031 0.000 0.898 217 Q HN 0.381 nan 8.270 nan 0.000 0.430 218 V N 1.032 120.978 119.914 0.052 0.000 2.358 218 V HA -0.285 3.836 4.120 0.002 0.000 0.246 218 V C 2.298 178.423 176.094 0.051 0.000 1.047 218 V CA 1.983 64.307 62.300 0.040 0.000 1.035 218 V CB -0.561 31.275 31.823 0.022 0.000 0.658 218 V HN 0.405 nan 8.190 nan 0.000 0.452 219 Q N -0.432 119.404 119.800 0.060 0.000 2.124 219 Q HA -0.294 4.047 4.340 0.002 0.000 0.202 219 Q C 2.238 178.283 176.000 0.076 0.000 0.977 219 Q CA 2.268 58.107 55.803 0.060 0.000 0.850 219 Q CB -0.180 28.592 28.738 0.057 0.000 0.901 219 Q HN 0.857 nan 8.270 nan 0.000 0.429 220 H N -0.043 119.042 119.070 0.026 0.000 2.326 220 H HA -0.067 4.490 4.556 0.002 0.000 0.301 220 H C 1.835 177.192 175.328 0.048 0.000 1.081 220 H CA 1.794 57.862 56.048 0.033 0.000 1.334 220 H CB -0.199 29.577 29.762 0.023 0.000 1.385 220 H HN 0.233 nan 8.280 nan 0.000 0.504 221 L N 0.080 121.288 121.223 -0.025 0.000 2.017 221 L HA -0.231 4.110 4.340 0.002 0.000 0.208 221 L C 2.684 179.550 176.870 -0.006 0.000 1.073 221 L CA 1.730 56.538 54.840 -0.054 0.000 0.745 221 L CB -0.466 41.589 42.059 -0.006 0.000 0.894 221 L HN 0.448 nan 8.230 nan 0.000 0.432 222 Q N -0.566 119.250 119.800 0.027 0.000 2.061 222 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 222 Q C 2.397 178.435 176.000 0.063 0.000 0.984 222 Q CA 1.725 57.577 55.803 0.081 0.000 0.846 222 Q CB -0.295 28.477 28.738 0.058 0.000 0.902 222 Q HN 0.583 nan 8.270 nan 0.000 0.421 223 A N 0.999 123.817 122.820 -0.003 0.000 1.898 223 A HA -0.088 4.232 4.320 0.002 0.000 0.216 223 A C 2.293 179.864 177.584 -0.022 0.000 1.181 223 A CA 1.541 53.567 52.037 -0.019 0.000 0.620 223 A CB -0.781 18.202 19.000 -0.028 0.000 0.819 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 A N -1.308 121.458 122.820 -0.091 0.000 1.902 224 A HA -0.024 4.297 4.320 0.002 0.000 0.217 224 A C 2.031 179.738 177.584 0.206 0.000 1.181 224 A CA 1.639 53.674 52.037 -0.004 0.000 0.623 224 A CB -0.682 18.206 19.000 -0.185 0.000 0.818 224 A HN 0.610 nan 8.150 nan 0.000 0.443 225 F N 0.957 120.908 119.950 0.001 0.000 2.186 225 F HA -0.081 4.447 4.527 0.001 0.000 0.299 225 F C 2.687 178.528 175.800 0.068 0.000 1.090 225 F CA 1.292 59.319 58.000 0.045 0.000 1.307 225 F CB -0.627 38.367 39.000 -0.009 0.000 1.019 225 F HN 0.254 nan 8.300 nan 0.000 0.489 226 S N -0.377 115.294 115.700 -0.049 0.000 2.383 226 S HA -0.300 4.171 4.470 0.002 0.000 0.229 226 S C 2.185 176.696 174.600 -0.149 0.000 1.030 226 S CA 1.773 59.881 58.200 -0.153 0.000 1.002 226 S CB -0.598 62.567 63.200 -0.059 0.000 0.829 226 S HN 0.702 nan 8.310 nan 0.000 0.467 227 Q N -1.201 118.556 119.800 -0.072 0.000 2.049 227 Q HA -0.119 4.222 4.340 0.002 0.000 0.198 227 Q C 1.745 177.638 176.000 -0.178 0.000 0.971 227 Q CA 1.572 57.307 55.803 -0.114 0.000 0.833 227 Q CB -0.317 28.362 28.738 -0.098 0.000 0.896 227 Q HN 0.749 nan 8.270 nan 0.000 0.434 228 Y N 0.947 121.181 120.300 -0.111 0.000 2.333 228 Y HA -0.138 4.413 4.550 0.002 0.000 0.290 228 Y C 2.159 177.962 175.900 -0.163 0.000 1.144 228 Y CA 1.255 59.305 58.100 -0.084 0.000 1.228 228 Y CB 0.176 38.647 38.460 0.019 0.000 0.985 228 Y HN 0.083 nan 8.280 nan 0.000 0.542 229 K N 0.153 120.417 120.400 -0.228 0.000 2.057 229 K HA -0.192 4.129 4.320 0.002 0.000 0.207 229 K C 1.957 178.479 176.600 -0.131 0.000 1.049 229 K CA 1.522 57.642 56.287 -0.278 0.000 0.931 229 K CB -0.144 32.093 32.500 -0.439 0.000 0.714 229 K HN 0.288 nan 8.250 nan 0.000 0.440 230 K N 0.572 120.896 120.400 -0.128 0.000 2.057 230 K HA -0.087 4.234 4.320 0.002 0.000 0.206 230 K C 2.112 178.688 176.600 -0.039 0.000 1.050 230 K CA 1.073 57.312 56.287 -0.080 0.000 0.935 230 K CB -0.073 32.364 32.500 -0.106 0.000 0.715 230 K HN -0.070 nan 8.250 nan 0.000 0.439 231 V N 1.639 121.502 119.914 -0.085 0.000 2.295 231 V HA -0.260 3.861 4.120 0.002 0.000 0.246 231 V C 2.317 178.447 176.094 0.059 0.000 1.049 231 V CA 1.913 64.186 62.300 -0.046 0.000 1.024 231 V CB -0.427 31.277 31.823 -0.199 0.000 0.648 231 V HN 0.404 nan 8.190 nan 0.000 0.447 232 E N 0.163 120.391 120.200 0.046 0.000 2.051 232 E HA -0.209 4.142 4.350 0.002 0.000 0.192 232 E C 2.114 178.746 176.600 0.053 0.000 0.991 232 E CA 1.343 57.781 56.400 0.063 0.000 0.799 232 E CB -0.139 29.596 29.700 0.059 0.000 0.748 232 E HN 0.574 nan 8.360 nan 0.000 0.449 233 L N 0.388 121.642 121.223 0.053 0.000 2.465 233 L HA -0.001 4.340 4.340 0.002 0.000 0.224 233 L C 0.816 177.746 176.870 0.101 0.000 1.145 233 L CA -0.152 54.724 54.840 0.060 0.000 0.834 233 L CB -0.133 41.955 42.059 0.049 0.000 0.944 233 L HN 0.134 nan 8.230 nan 0.000 0.451 234 F N 3.074 123.013 119.950 -0.019 0.000 2.411 234 F HA 0.331 4.859 4.527 0.002 0.000 0.350 234 F C -1.631 174.164 175.800 -0.008 0.000 1.114 234 F CA -2.355 55.635 58.000 -0.016 0.000 1.135 234 F CB 0.909 39.892 39.000 -0.029 0.000 1.120 234 F HN -0.178 nan 8.300 nan 0.000 0.495 235 P HA 0.182 nan 4.420 nan 0.000 0.282 235 P C -0.423 176.737 177.300 -0.234 0.000 1.373 235 P CA 0.273 62.981 63.100 -0.654 0.000 1.001 235 P CB 0.430 31.573 31.700 -0.930 0.000 1.489 236 N N 0.191 118.800 118.700 -0.151 0.000 2.230 236 N HA 0.159 4.900 4.740 0.002 0.000 0.202 236 N C 0.824 176.334 175.510 -0.001 0.000 1.119 236 N CA 0.292 53.300 53.050 -0.071 0.000 0.851 236 N CB 1.100 39.544 38.487 -0.072 0.000 0.990 236 N HN 0.170 nan 8.380 nan 0.000 0.497 237 G N -0.236 108.578 108.800 0.024 0.000 2.537 237 G HA2 0.581 4.542 3.960 0.002 0.000 0.308 237 G HA3 0.581 4.542 3.960 0.002 0.000 0.308 237 G C -0.967 173.990 174.900 0.095 0.000 1.237 237 G CA -0.195 44.950 45.100 0.074 0.000 0.968 237 G HN -0.146 nan 8.290 nan 0.000 0.481 238 Q N 0.046 119.929 119.800 0.138 0.000 2.275 238 Q HA 0.382 4.723 4.340 0.002 0.000 0.258 238 Q C -1.005 175.069 176.000 0.123 0.000 0.960 238 Q CA -0.524 55.367 55.803 0.146 0.000 0.801 238 Q CB 1.927 30.790 28.738 0.209 0.000 1.302 238 Q HN 0.577 nan 8.270 nan 0.000 0.433 239 S N 1.547 117.285 115.700 0.063 0.000 2.508 239 S HA 0.693 5.164 4.470 0.002 0.000 0.284 239 S C -0.895 173.713 174.600 0.013 0.000 1.192 239 S CA -0.467 57.740 58.200 0.012 0.000 1.070 239 S CB 1.015 64.212 63.200 -0.005 0.000 1.004 239 S HN 0.396 nan 8.310 nan 0.000 0.493 240 V N 6.231 126.128 119.914 -0.029 0.000 2.577 240 V HA 0.652 4.773 4.120 0.002 0.000 0.294 240 V C 0.542 176.605 176.094 -0.052 0.000 1.052 240 V CA 0.776 63.066 62.300 -0.016 0.000 0.891 240 V CB 0.396 32.240 31.823 0.037 0.000 1.017 240 V HN 1.520 nan 8.190 nan 0.000 0.436 241 G N 6.219 114.998 108.800 -0.034 0.000 2.561 241 G HA2 -0.238 3.723 3.960 0.002 0.000 0.289 241 G HA3 -0.238 3.723 3.960 0.002 0.000 0.289 241 G C 0.397 175.270 174.900 -0.045 0.000 1.169 241 G CA 0.621 45.698 45.100 -0.039 0.000 0.980 241 G HN 0.838 nan 8.290 nan 0.000 0.550 242 E N 1.206 121.374 120.200 -0.055 0.000 2.463 242 E HA 0.127 4.478 4.350 0.002 0.000 0.193 242 E C 1.017 177.572 176.600 -0.075 0.000 1.041 242 E CA 0.179 56.550 56.400 -0.048 0.000 0.879 242 E CB 0.557 30.235 29.700 -0.037 0.000 0.997 242 E HN 0.490 nan 8.360 nan 0.000 0.478 243 K N 1.223 121.545 120.400 -0.129 0.000 2.123 243 K HA 0.473 4.794 4.320 0.002 0.000 0.259 243 K C -0.771 175.682 176.600 -0.245 0.000 0.960 243 K CA -0.428 55.727 56.287 -0.221 0.000 0.872 243 K CB 1.055 33.341 32.500 -0.356 0.000 1.079 243 K HN -0.140 nan 8.250 nan 0.000 0.440 244 I N 3.883 124.314 120.570 -0.232 0.000 2.478 244 I HA 0.283 4.454 4.170 0.002 0.000 0.287 244 I C -1.109 174.940 176.117 -0.114 0.000 1.042 244 I CA -0.842 60.386 61.300 -0.120 0.000 1.067 244 I CB 1.255 39.277 38.000 0.036 0.000 1.233 244 I HN 0.476 nan 8.210 nan 0.000 0.431 245 F N 4.901 124.901 119.950 0.084 0.000 2.404 245 F HA 0.559 5.087 4.527 0.001 0.000 0.339 245 F C 0.241 176.101 175.800 0.099 0.000 1.105 245 F CA -0.670 57.370 58.000 0.067 0.000 1.087 245 F CB 1.438 40.450 39.000 0.020 0.000 1.143 245 F HN 0.283 nan 8.300 nan 0.000 0.491 246 K N 1.206 121.806 120.400 0.333 0.000 2.565 246 K HA 0.365 4.686 4.320 0.002 0.000 0.249 246 K C -0.858 175.821 176.600 0.132 0.000 0.958 246 K CA -0.420 55.999 56.287 0.219 0.000 0.806 246 K CB 1.753 34.406 32.500 0.256 0.000 1.194 246 K HN 0.624 nan 8.250 nan 0.000 0.434 247 T N 2.351 116.927 114.554 0.035 0.000 2.909 247 T HA 0.514 4.865 4.350 0.002 0.000 0.286 247 T C 0.890 175.517 174.700 -0.121 0.000 1.002 247 T CA 0.017 62.083 62.100 -0.057 0.000 1.074 247 T CB 1.173 69.991 68.868 -0.084 0.000 0.984 247 T HN 0.660 nan 8.240 nan 0.000 0.495 248 A N 2.548 125.202 122.820 -0.277 0.000 2.123 248 A HA 0.436 4.757 4.320 0.002 0.000 0.214 248 A C 1.882 179.183 177.584 -0.472 0.000 1.152 248 A CA 0.986 52.748 52.037 -0.459 0.000 0.728 248 A CB -0.867 17.564 19.000 -0.948 0.000 0.814 248 A HN 1.823 nan 8.150 nan 0.000 0.464 249 G N -1.966 106.622 108.800 -0.352 0.000 2.176 249 G HA2 -0.250 3.711 3.960 0.002 0.000 0.253 249 G HA3 -0.250 3.711 3.960 0.002 0.000 0.253 249 G C 0.096 174.970 174.900 -0.043 0.000 0.979 249 G CA 0.541 45.551 45.100 -0.149 0.000 0.641 249 G HN 1.303 nan 8.290 nan 0.000 0.530 250 F N -0.695 119.258 119.950 0.007 0.000 2.664 250 F HA 0.867 5.394 4.527 0.001 0.000 0.329 250 F C 0.070 175.876 175.800 0.011 0.000 1.090 250 F CA -1.619 56.385 58.000 0.007 0.000 0.978 250 F CB 1.091 40.097 39.000 0.011 0.000 1.378 250 F HN 0.587 nan 8.300 nan 0.000 0.495 251 V N -0.390 119.725 119.914 0.336 0.000 2.713 251 V HA 0.850 4.971 4.120 0.002 0.000 0.307 251 V C -0.830 175.438 176.094 0.289 0.000 1.052 251 V CA -0.733 61.696 62.300 0.214 0.000 0.967 251 V CB 1.592 33.475 31.823 0.100 0.000 1.019 251 V HN 0.873 nan 8.190 nan 0.000 0.459 252 K N 2.658 123.207 120.400 0.250 0.000 2.575 252 K HA 0.567 4.888 4.320 0.002 0.000 0.279 252 K C -3.132 173.649 176.600 0.301 0.000 0.969 252 K CA -1.682 54.752 56.287 0.245 0.000 0.868 252 K CB 2.435 35.093 32.500 0.262 0.000 1.457 252 K HN 0.449 nan 8.250 nan 0.000 0.426 253 P HA 0.131 nan 4.420 nan 0.000 0.272 253 P C 0.654 178.097 177.300 0.239 0.000 1.240 253 P CA -0.386 62.910 63.100 0.326 0.000 0.791 253 P CB 0.335 32.148 31.700 0.189 0.000 0.978 254 F N 1.595 121.468 119.950 -0.128 0.000 2.063 254 F HA -0.292 4.236 4.527 0.001 0.000 0.298 254 F C 2.040 177.709 175.800 -0.218 0.000 1.109 254 F CA 2.462 60.139 58.000 -0.539 0.000 1.212 254 F CB -1.182 37.293 39.000 -0.875 0.000 0.973 254 F HN 0.207 nan 8.300 nan 0.000 0.480 255 T N -0.177 114.305 114.554 -0.120 0.000 2.720 255 T HA -0.199 4.152 4.350 0.002 0.000 0.268 255 T C 1.625 176.217 174.700 -0.180 0.000 1.037 255 T CA 1.769 63.771 62.100 -0.165 0.000 1.144 255 T CB -0.281 68.591 68.868 0.008 0.000 0.864 255 T HN 0.250 nan 8.240 nan 0.000 0.444 256 E N 1.140 121.291 120.200 -0.083 0.000 2.047 256 E HA 0.058 4.409 4.350 0.002 0.000 0.191 256 E C 2.420 178.990 176.600 -0.050 0.000 0.987 256 E CA 1.115 57.497 56.400 -0.030 0.000 0.799 256 E CB -0.521 29.203 29.700 0.040 0.000 0.752 256 E HN 0.458 nan 8.360 nan 0.000 0.449 257 A N 0.753 123.530 122.820 -0.072 0.000 1.883 257 A HA -0.314 4.007 4.320 0.002 0.000 0.217 257 A C 2.196 179.664 177.584 -0.194 0.000 1.186 257 A CA 1.966 53.961 52.037 -0.070 0.000 0.624 257 A CB -0.687 18.308 19.000 -0.009 0.000 0.822 257 A HN 0.313 nan 8.150 nan 0.000 0.444 258 Q N -1.011 118.535 119.800 -0.424 0.000 2.084 258 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 258 Q C 1.988 177.857 176.000 -0.218 0.000 0.978 258 Q CA 1.755 57.299 55.803 -0.432 0.000 0.844 258 Q CB -0.233 28.064 28.738 -0.735 0.000 0.898 258 Q HN 0.528 nan 8.270 nan 0.000 0.426 259 L N 0.519 121.643 121.223 -0.166 0.000 2.056 259 L HA -0.135 4.206 4.340 0.002 0.000 0.207 259 L C 2.086 178.934 176.870 -0.036 0.000 1.078 259 L CA 1.425 56.217 54.840 -0.080 0.000 0.749 259 L CB -0.434 41.593 42.059 -0.053 0.000 0.901 259 L HN 0.306 nan 8.230 nan 0.000 0.433 260 L N -1.584 119.628 121.223 -0.018 0.000 2.012 260 L HA -0.330 4.011 4.340 0.002 0.000 0.210 260 L C 2.593 179.480 176.870 0.028 0.000 1.073 260 L CA 1.735 56.596 54.840 0.035 0.000 0.748 260 L CB -0.667 41.441 42.059 0.080 0.000 0.891 260 L HN 0.404 nan 8.230 nan 0.000 0.431 261 c N -0.759 117.826 118.600 -0.026 0.000 2.432 261 c HA -0.160 4.411 4.570 0.002 0.000 0.277 261 c C 3.070 177.132 174.090 -0.047 0.000 1.249 261 c CA 1.404 57.698 56.329 -0.057 0.000 1.725 261 c CB -1.153 41.272 42.510 -0.142 0.000 2.028 261 c HN 0.685 nan 8.230 nan 0.000 0.477 262 T N -0.476 114.047 114.554 -0.052 0.000 2.746 262 T HA -0.230 4.121 4.350 0.002 0.000 0.267 262 T C 1.612 176.318 174.700 0.010 0.000 1.039 262 T CA 1.468 63.549 62.100 -0.031 0.000 1.142 262 T CB -0.537 68.308 68.868 -0.039 0.000 0.866 262 T HN 0.653 nan 8.240 nan 0.000 0.444 263 Q N 1.012 120.824 119.800 0.019 0.000 2.224 263 Q HA 0.165 4.506 4.340 0.002 0.000 0.203 263 Q C 2.482 178.523 176.000 0.069 0.000 0.970 263 Q CA 1.160 56.985 55.803 0.036 0.000 0.865 263 Q CB -0.318 28.439 28.738 0.032 0.000 0.922 263 Q HN 0.751 nan 8.270 nan 0.000 0.445 264 A N 0.037 122.922 122.820 0.108 0.000 2.238 264 A HA 0.282 4.603 4.320 0.002 0.000 0.208 264 A C 1.426 179.169 177.584 0.264 0.000 1.177 264 A CA 0.778 52.929 52.037 0.189 0.000 0.804 264 A CB -0.210 18.964 19.000 0.290 0.000 0.823 264 A HN 0.444 nan 8.150 nan 0.000 0.482 265 G N -2.642 106.261 108.800 0.173 0.000 2.141 265 G HA2 0.028 3.989 3.960 0.002 0.000 0.242 265 G HA3 0.028 3.989 3.960 0.002 0.000 0.242 265 G C 0.675 175.672 174.900 0.161 0.000 0.982 265 G CA 0.407 45.605 45.100 0.163 0.000 0.662 265 G HN 1.434 nan 8.290 nan 0.000 0.527 266 G N -0.960 107.851 108.800 0.018 0.000 3.264 266 G HA2 0.909 4.870 3.960 0.002 0.000 0.168 266 G HA3 0.909 4.870 3.960 0.002 0.000 0.168 266 G C -0.407 174.339 174.900 -0.257 0.000 1.145 266 G CA 0.583 45.491 45.100 -0.320 0.000 0.855 266 G HN 1.388 nan 8.290 nan 0.000 0.629 267 Q N -1.496 118.097 119.800 -0.345 0.000 2.687 267 Q HA 0.525 4.866 4.340 0.002 0.000 0.295 267 Q C -1.412 174.479 176.000 -0.182 0.000 0.920 267 Q CA -0.910 54.777 55.803 -0.192 0.000 0.766 267 Q CB 1.135 29.806 28.738 -0.111 0.000 1.467 267 Q HN 0.423 nan 8.270 nan 0.000 0.415 268 L N 1.617 122.778 121.223 -0.104 0.000 2.483 268 L HA 0.329 4.670 4.340 0.002 0.000 0.276 268 L C 0.504 177.380 176.870 0.009 0.000 1.213 268 L CA 0.148 54.954 54.840 -0.055 0.000 0.843 268 L CB 0.463 42.503 42.059 -0.031 0.000 1.107 268 L HN 0.886 nan 8.230 nan 0.000 0.487 269 A N 2.578 125.426 122.820 0.047 0.000 2.580 269 A HA 0.128 4.449 4.320 0.002 0.000 0.244 269 A C 0.297 177.956 177.584 0.125 0.000 1.045 269 A CA 0.287 52.418 52.037 0.157 0.000 0.761 269 A CB -0.201 18.768 19.000 -0.052 0.000 0.962 269 A HN 0.646 nan 8.150 nan 0.000 0.512 270 S N 5.283 121.124 115.700 0.235 0.000 2.112 270 S HA 0.362 4.833 4.470 0.002 0.000 0.151 270 S C -2.821 171.941 174.600 0.270 0.000 1.723 270 S CA -0.873 57.453 58.200 0.209 0.000 1.263 270 S CB 0.743 64.036 63.200 0.156 0.000 1.194 270 S HN 0.685 nan 8.310 nan 0.000 0.419 271 P HA 0.180 nan 4.420 nan 0.000 0.266 271 P C -0.137 177.362 177.300 0.332 0.000 1.215 271 P CA -0.098 63.204 63.100 0.337 0.000 0.763 271 P CB 0.550 32.447 31.700 0.329 0.000 0.806 272 R N 1.200 121.784 120.500 0.140 0.000 2.509 272 R HA 0.236 4.577 4.340 0.002 0.000 0.300 272 R C 0.467 176.721 176.300 -0.078 0.000 0.985 272 R CA -0.032 56.146 56.100 0.130 0.000 1.092 272 R CB 0.319 30.645 30.300 0.043 0.000 1.237 272 R HN 0.629 nan 8.270 nan 0.000 0.546 273 S N -2.447 112.976 115.700 -0.462 0.000 2.587 273 S HA 0.461 4.932 4.470 0.002 0.000 0.269 273 S C 0.464 174.427 174.600 -1.061 0.000 1.154 273 S CA -0.452 57.334 58.200 -0.690 0.000 0.824 273 S CB 1.401 64.451 63.200 -0.250 0.000 1.118 273 S HN -0.036 nan 8.310 nan 0.000 0.462 274 A N 1.152 123.525 122.820 -0.745 0.000 1.933 274 A HA 0.279 4.600 4.320 0.002 0.000 0.218 274 A C 2.286 179.769 177.584 -0.168 0.000 1.175 274 A CA 2.109 53.940 52.037 -0.344 0.000 0.628 274 A CB -1.574 17.403 19.000 -0.038 0.000 0.814 274 A HN 1.626 nan 8.150 nan 0.000 0.444 275 A N -0.254 122.486 122.820 -0.134 0.000 1.898 275 A HA -0.155 4.166 4.320 0.002 0.000 0.216 275 A C 1.945 179.527 177.584 -0.004 0.000 1.181 275 A CA 1.556 53.564 52.037 -0.047 0.000 0.620 275 A CB -0.491 18.487 19.000 -0.036 0.000 0.819 275 A HN 0.619 nan 8.150 nan 0.000 0.442 276 E N -0.596 119.592 120.200 -0.019 0.000 2.077 276 E HA -0.212 4.139 4.350 0.002 0.000 0.193 276 E C 1.952 178.650 176.600 0.163 0.000 0.989 276 E CA 1.224 57.712 56.400 0.148 0.000 0.800 276 E CB -0.227 29.554 29.700 0.135 0.000 0.746 276 E HN 0.676 nan 8.360 nan 0.000 0.452 277 N N 0.638 119.352 118.700 0.024 0.000 2.120 277 N HA -0.145 4.596 4.740 0.002 0.000 0.188 277 N C 1.643 177.183 175.510 0.050 0.000 1.024 277 N CA 1.433 54.535 53.050 0.086 0.000 0.852 277 N CB -0.052 38.547 38.487 0.187 0.000 1.003 277 N HN 0.129 nan 8.380 nan 0.000 0.424 278 A N 0.028 122.871 122.820 0.039 0.000 1.930 278 A HA 0.101 4.422 4.320 0.002 0.000 0.217 278 A C 2.265 179.869 177.584 0.033 0.000 1.175 278 A CA 1.649 53.707 52.037 0.035 0.000 0.627 278 A CB -1.003 18.014 19.000 0.029 0.000 0.815 278 A HN 0.415 nan 8.150 nan 0.000 0.443 279 A N -0.350 122.510 122.820 0.067 0.000 1.898 279 A HA 0.012 4.333 4.320 0.002 0.000 0.216 279 A C 2.110 179.706 177.584 0.019 0.000 1.181 279 A CA 1.643 53.744 52.037 0.107 0.000 0.620 279 A CB -0.611 18.534 19.000 0.240 0.000 0.819 279 A HN 0.729 nan 8.150 nan 0.000 0.442 280 L N 0.008 121.124 121.223 -0.179 0.000 2.046 280 L HA -0.189 4.151 4.340 0.002 0.000 0.208 280 L C 2.457 179.190 176.870 -0.229 0.000 1.077 280 L CA 2.657 57.186 54.840 -0.518 0.000 0.747 280 L CB -0.785 40.742 42.059 -0.887 0.000 0.896 280 L HN 0.609 nan 8.230 nan 0.000 0.432 281 Q N -0.941 118.793 119.800 -0.111 0.000 2.181 281 Q HA -0.276 4.065 4.340 0.002 0.000 0.205 281 Q C 2.158 178.141 176.000 -0.027 0.000 0.980 281 Q CA 1.923 57.701 55.803 -0.041 0.000 0.862 281 Q CB -0.126 28.619 28.738 0.013 0.000 0.905 281 Q HN 0.702 nan 8.270 nan 0.000 0.429 282 Q N -0.058 119.731 119.800 -0.018 0.000 2.124 282 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 282 Q C 2.199 178.193 176.000 -0.011 0.000 0.977 282 Q CA 1.333 57.136 55.803 0.000 0.000 0.850 282 Q CB -0.011 28.739 28.738 0.021 0.000 0.901 282 Q HN 0.454 nan 8.270 nan 0.000 0.429 283 L N -0.361 120.842 121.223 -0.033 0.000 2.109 283 L HA -0.147 4.194 4.340 0.002 0.000 0.207 283 L C 2.314 179.156 176.870 -0.048 0.000 1.086 283 L CA 0.571 55.388 54.840 -0.039 0.000 0.760 283 L CB -0.305 41.721 42.059 -0.054 0.000 0.910 283 L HN 0.090 nan 8.230 nan 0.000 0.437 284 V N -0.719 119.158 119.914 -0.060 0.000 2.343 284 V HA -0.244 3.877 4.120 0.002 0.000 0.247 284 V C 2.413 178.496 176.094 -0.018 0.000 1.051 284 V CA 1.426 63.698 62.300 -0.047 0.000 1.036 284 V CB -0.191 31.604 31.823 -0.047 0.000 0.654 284 V HN 0.184 nan 8.190 nan 0.000 0.451 285 V N 0.213 120.122 119.914 -0.009 0.000 2.295 285 V HA -0.249 3.872 4.120 0.002 0.000 0.246 285 V C 2.711 178.803 176.094 -0.002 0.000 1.049 285 V CA 2.004 64.306 62.300 0.003 0.000 1.024 285 V CB -1.063 30.766 31.823 0.009 0.000 0.648 285 V HN 0.561 nan 8.190 nan 0.000 0.447 286 A N -0.405 122.411 122.820 -0.007 0.000 1.883 286 A HA -0.206 4.115 4.320 0.002 0.000 0.217 286 A C 2.179 179.754 177.584 -0.016 0.000 1.186 286 A CA 1.701 53.733 52.037 -0.010 0.000 0.624 286 A CB -0.342 18.649 19.000 -0.015 0.000 0.822 286 A HN 0.426 nan 8.150 nan 0.000 0.444 287 K N -1.077 119.309 120.400 -0.023 0.000 2.400 287 K HA -0.005 4.316 4.320 0.002 0.000 0.194 287 K C 0.399 176.991 176.600 -0.014 0.000 1.033 287 K CA 0.520 56.793 56.287 -0.023 0.000 1.021 287 K CB -0.369 32.110 32.500 -0.035 0.000 0.808 287 K HN 0.533 nan 8.250 nan 0.000 0.505 288 N N 2.173 120.868 118.700 -0.010 0.000 2.727 288 N HA -0.175 4.566 4.740 0.002 0.000 0.249 288 N C -1.411 174.098 175.510 -0.003 0.000 1.048 288 N CA 0.652 53.701 53.050 -0.003 0.000 0.714 288 N CB -0.578 37.907 38.487 -0.002 0.000 0.959 288 N HN 0.147 nan 8.380 nan 0.000 0.544 289 E N -0.581 119.613 120.200 -0.009 0.000 2.274 289 E HA 0.480 4.831 4.350 0.002 0.000 0.269 289 E C -0.401 176.183 176.600 -0.026 0.000 0.891 289 E CA -0.435 55.956 56.400 -0.015 0.000 0.784 289 E CB 1.358 31.044 29.700 -0.024 0.000 1.225 289 E HN 0.389 nan 8.360 nan 0.000 0.412 290 A N 2.191 125.007 122.820 -0.007 0.000 2.531 290 A HA 0.511 4.832 4.320 0.002 0.000 0.236 290 A C 0.075 177.578 177.584 -0.135 0.000 1.062 290 A CA 0.449 52.473 52.037 -0.022 0.000 0.760 290 A CB 0.333 19.371 19.000 0.064 0.000 0.995 290 A HN 0.586 nan 8.150 nan 0.000 0.501 291 A N 1.263 123.980 122.820 -0.172 0.000 2.384 291 A HA 0.772 5.093 4.320 0.002 0.000 0.312 291 A C -0.700 176.762 177.584 -0.203 0.000 1.113 291 A CA -0.568 51.354 52.037 -0.192 0.000 0.779 291 A CB 0.548 19.464 19.000 -0.139 0.000 1.307 291 A HN 0.653 nan 8.150 nan 0.000 0.436 292 F N 0.578 120.485 119.950 -0.071 0.000 2.389 292 F HA 0.486 5.015 4.527 0.003 0.000 0.337 292 F C 0.587 176.327 175.800 -0.100 0.000 1.112 292 F CA -0.256 57.721 58.000 -0.039 0.000 1.192 292 F CB 0.807 39.873 39.000 0.110 0.000 1.185 292 F HN 0.352 nan 8.300 nan 0.000 0.552 293 L N 1.311 122.597 121.223 0.106 0.000 2.376 293 L HA 0.322 4.663 4.340 0.002 0.000 0.267 293 L C 1.276 178.209 176.870 0.104 0.000 1.035 293 L CA -0.405 54.389 54.840 -0.077 0.000 0.800 293 L CB 1.415 43.222 42.059 -0.420 0.000 1.290 293 L HN 0.691 nan 8.230 nan 0.000 0.462 294 S N -0.569 115.186 115.700 0.091 0.000 2.470 294 S HA 0.062 4.533 4.470 0.002 0.000 0.225 294 S C 0.627 175.358 174.600 0.219 0.000 1.006 294 S CA -0.052 58.268 58.200 0.200 0.000 0.934 294 S CB -0.095 63.199 63.200 0.157 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.517 295 M N 2.942 122.601 119.600 0.099 0.000 2.233 295 M HA 0.460 4.941 4.480 0.002 0.000 0.350 295 M C 0.328 176.697 176.300 0.116 0.000 1.176 295 M CA 0.330 55.680 55.300 0.083 0.000 1.150 295 M CB 1.098 33.699 32.600 0.002 0.000 1.530 295 M HN 0.390 nan 8.290 nan 0.000 0.459 296 T N -2.414 112.196 114.554 0.093 0.000 2.843 296 T HA 0.577 4.928 4.350 0.002 0.000 0.302 296 T C -0.965 173.526 174.700 -0.348 0.000 1.232 296 T CA -0.981 61.078 62.100 -0.069 0.000 1.009 296 T CB 1.570 70.265 68.868 -0.288 0.000 1.254 296 T HN 0.755 nan 8.240 nan 0.000 0.504 297 D N 0.373 120.318 120.400 -0.757 0.000 2.772 297 D HA 0.253 4.894 4.640 0.002 0.000 0.272 297 D C 0.859 176.907 176.300 -0.420 0.000 1.314 297 D CA -0.504 53.025 54.000 -0.785 0.000 0.835 297 D CB 0.191 40.181 40.800 -1.350 0.000 1.080 297 D HN 0.345 nan 8.370 nan 0.000 0.482 298 S N 0.401 115.926 115.700 -0.292 0.000 2.402 298 S HA -0.132 4.339 4.470 0.002 0.000 0.229 298 S C 1.646 176.163 174.600 -0.139 0.000 1.021 298 S CA 0.843 58.928 58.200 -0.190 0.000 0.974 298 S CB 0.199 63.308 63.200 -0.152 0.000 0.800 298 S HN 0.443 nan 8.310 nan 0.000 0.484 299 K N 0.639 120.961 120.400 -0.129 0.000 1.991 299 K HA -0.002 4.319 4.320 0.002 0.000 0.207 299 K C -0.250 176.292 176.600 -0.096 0.000 1.045 299 K CA 1.051 57.285 56.287 -0.089 0.000 0.937 299 K CB 0.077 32.538 32.500 -0.066 0.000 0.720 299 K HN 0.156 nan 8.250 nan 0.000 0.438 300 T N 1.811 116.292 114.554 -0.122 0.000 2.864 300 T HA 0.108 4.459 4.350 0.002 0.000 0.310 300 T C -1.360 173.242 174.700 -0.163 0.000 1.040 300 T CA -0.592 61.440 62.100 -0.113 0.000 0.977 300 T CB 1.500 70.320 68.868 -0.081 0.000 0.976 300 T HN 0.158 nan 8.240 nan 0.000 0.459 301 E N 2.021 122.132 120.200 -0.150 0.000 2.608 301 E HA 0.288 4.639 4.350 0.002 0.000 0.259 301 E C 1.413 177.921 176.600 -0.153 0.000 0.951 301 E CA 1.699 57.996 56.400 -0.171 0.000 0.945 301 E CB -0.299 29.334 29.700 -0.112 0.000 0.916 301 E HN 0.890 nan 8.360 nan 0.000 0.477 302 G N 4.331 113.015 108.800 -0.193 0.000 2.217 302 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 302 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 302 G C -0.035 174.834 174.900 -0.051 0.000 0.990 302 G CA 0.392 45.440 45.100 -0.087 0.000 0.627 302 G HN 0.495 nan 8.290 nan 0.000 0.522 303 K N 0.543 120.851 120.400 -0.153 0.000 2.414 303 K HA 0.529 4.850 4.320 0.002 0.000 0.251 303 K C -0.808 175.701 176.600 -0.152 0.000 1.037 303 K CA -0.627 55.620 56.287 -0.068 0.000 0.980 303 K CB 0.628 33.094 32.500 -0.057 0.000 1.280 303 K HN 0.101 nan 8.250 nan 0.000 0.451 304 F N 1.726 121.690 119.950 0.023 0.000 2.427 304 F HA 0.148 4.677 4.527 0.002 0.000 0.352 304 F C 1.318 177.080 175.800 -0.062 0.000 1.100 304 F CA 0.168 58.179 58.000 0.019 0.000 1.191 304 F CB 1.188 40.279 39.000 0.151 0.000 1.128 304 F HN 0.396 nan 8.300 nan 0.000 0.533 305 T N -0.022 114.545 114.554 0.022 0.000 2.883 305 T HA 0.567 4.918 4.350 0.002 0.000 0.296 305 T C -0.891 173.747 174.700 -0.104 0.000 1.117 305 T CA -0.885 61.168 62.100 -0.080 0.000 1.006 305 T CB 1.031 69.895 68.868 -0.007 0.000 1.191 305 T HN 0.233 nan 8.240 nan 0.000 0.508 306 Y N 1.003 121.368 120.300 0.109 0.000 2.295 306 Y HA 0.349 4.900 4.550 0.001 0.000 0.331 306 Y C -1.324 174.617 175.900 0.070 0.000 1.311 306 Y CA -1.926 56.227 58.100 0.089 0.000 1.430 306 Y CB 0.006 38.513 38.460 0.078 0.000 1.339 306 Y HN 0.445 nan 8.280 nan 0.000 0.552 307 P HA -0.167 nan 4.420 nan 0.000 0.220 307 P C 1.165 178.533 177.300 0.114 0.000 1.144 307 P CA 2.161 65.347 63.100 0.143 0.000 0.800 307 P CB -0.128 31.638 31.700 0.109 0.000 0.772 308 T N -5.812 108.825 114.554 0.137 0.000 3.088 308 T HA 0.250 4.601 4.350 0.002 0.000 0.259 308 T C 1.629 176.389 174.700 0.100 0.000 1.122 308 T CA 0.795 62.954 62.100 0.099 0.000 1.095 308 T CB -0.693 68.227 68.868 0.086 0.000 0.930 308 T HN 0.235 nan 8.240 nan 0.000 0.508 309 G N 1.197 110.071 108.800 0.124 0.000 2.195 309 G HA2 -0.237 3.724 3.960 0.002 0.000 0.224 309 G HA3 -0.237 3.724 3.960 0.002 0.000 0.224 309 G C -0.141 174.826 174.900 0.111 0.000 0.990 309 G CA 0.109 45.263 45.100 0.090 0.000 0.639 309 G HN 0.904 nan 8.290 nan 0.000 0.514 310 E N 1.361 121.673 120.200 0.187 0.000 2.373 310 E HA 0.521 4.872 4.350 0.002 0.000 0.267 310 E C 0.438 177.168 176.600 0.217 0.000 1.032 310 E CA 0.029 56.563 56.400 0.224 0.000 0.889 310 E CB 0.430 30.301 29.700 0.285 0.000 0.984 310 E HN 0.172 nan 8.360 nan 0.000 0.425 311 S N 3.043 118.835 115.700 0.153 0.000 2.585 311 S HA 0.146 4.617 4.470 0.002 0.000 0.273 311 S C 0.319 174.981 174.600 0.103 0.000 1.339 311 S CA -0.639 57.614 58.200 0.088 0.000 1.028 311 S CB 0.400 63.656 63.200 0.093 0.000 0.906 311 S HN 0.421 nan 8.310 nan 0.000 0.528 312 L N 2.396 123.604 121.223 -0.024 0.000 2.525 312 L HA 0.040 4.381 4.340 0.002 0.000 0.278 312 L C 1.320 178.328 176.870 0.230 0.000 1.218 312 L CA -0.197 54.645 54.840 0.004 0.000 0.878 312 L CB 0.181 42.263 42.059 0.039 0.000 1.127 312 L HN 0.658 nan 8.230 nan 0.000 0.492 313 V N 0.775 120.927 119.914 0.396 0.000 3.578 313 V HA 0.221 4.342 4.120 0.002 0.000 0.290 313 V C -0.174 176.096 176.094 0.295 0.000 1.376 313 V CA -0.057 62.420 62.300 0.296 0.000 1.083 313 V CB -0.417 31.569 31.823 0.271 0.000 0.911 313 V HN 0.712 nan 8.190 nan 0.000 0.433 314 Y N 0.598 120.989 120.300 0.151 0.000 2.565 314 Y HA 0.670 5.221 4.550 0.001 0.000 0.330 314 Y C -0.903 174.928 175.900 -0.115 0.000 1.150 314 Y CA -0.034 58.081 58.100 0.026 0.000 1.055 314 Y CB 1.764 40.260 38.460 0.060 0.000 1.337 314 Y HN 0.251 nan 8.280 nan 0.000 0.457 315 S N 3.119 117.996 115.700 -1.372 0.000 2.547 315 S HA 0.476 4.947 4.470 0.002 0.000 0.270 315 S C -1.758 171.574 174.600 -2.113 0.000 1.150 315 S CA -0.891 56.212 58.200 -1.828 0.000 0.850 315 S CB 1.825 64.428 63.200 -0.994 0.000 1.118 315 S HN 0.717 nan 8.310 nan 0.000 0.461 316 N N 0.405 117.583 118.700 -2.537 0.000 2.646 316 N HA 0.314 5.055 4.740 0.002 0.000 0.303 316 N C -1.659 173.257 175.510 -0.989 0.000 1.921 316 N CA -0.548 51.618 53.050 -1.472 0.000 0.872 316 N CB 0.074 37.871 38.487 -1.150 0.000 1.327 316 N HN 0.718 nan 8.380 nan 0.000 0.492 317 W N 1.670 122.618 121.300 -0.587 0.000 2.257 317 W HA 0.336 4.997 4.660 0.001 0.000 0.337 317 W C 1.145 177.586 176.519 -0.132 0.000 1.321 317 W CA -0.685 56.517 57.345 -0.238 0.000 1.267 317 W CB 0.468 29.816 29.460 -0.186 0.000 1.187 317 W HN 0.181 nan 8.180 nan 0.000 0.565 318 A N 5.288 128.265 122.820 0.263 0.000 2.406 318 A HA 0.350 4.671 4.320 0.002 0.000 0.243 318 A C -2.152 175.521 177.584 0.149 0.000 1.082 318 A CA -1.319 50.836 52.037 0.197 0.000 0.786 318 A CB -0.468 18.706 19.000 0.289 0.000 1.029 318 A HN 0.414 nan 8.150 nan 0.000 0.495 319 P HA 0.230 nan 4.420 nan 0.000 0.262 319 P C 0.987 178.311 177.300 0.040 0.000 1.182 319 P CA 1.926 65.056 63.100 0.051 0.000 0.761 319 P CB 0.505 32.226 31.700 0.035 0.000 0.795 320 G N 1.378 110.179 108.800 0.002 0.000 2.199 320 G HA2 -0.187 3.774 3.960 0.002 0.000 0.254 320 G HA3 -0.187 3.774 3.960 0.002 0.000 0.254 320 G C 0.055 174.919 174.900 -0.059 0.000 0.982 320 G CA -0.252 44.835 45.100 -0.022 0.000 0.632 320 G HN 0.534 nan 8.290 nan 0.000 0.529 321 E N 1.367 121.531 120.200 -0.059 0.000 2.222 321 E HA 0.504 4.855 4.350 0.002 0.000 0.272 321 E C -2.460 173.774 176.600 -0.609 0.000 0.982 321 E CA -1.896 54.401 56.400 -0.171 0.000 0.842 321 E CB 1.862 31.607 29.700 0.074 0.000 1.144 321 E HN 0.253 nan 8.360 nan 0.000 0.397 322 P HA 0.130 nan 4.420 nan 0.000 0.279 322 P C -0.040 177.093 177.300 -0.277 0.000 1.239 322 P CA -0.271 62.438 63.100 -0.653 0.000 0.789 322 P CB 0.612 31.801 31.700 -0.853 0.000 0.933 323 N N 0.357 118.984 118.700 -0.121 0.000 2.170 323 N HA -0.001 4.740 4.740 0.002 0.000 0.222 323 N C 0.041 175.538 175.510 -0.021 0.000 1.218 323 N CA -0.253 52.759 53.050 -0.062 0.000 0.889 323 N CB -0.762 37.705 38.487 -0.033 0.000 1.083 323 N HN 0.247 nan 8.380 nan 0.000 0.520 324 D N 0.884 121.286 120.400 0.003 0.000 2.692 324 D HA -0.256 4.385 4.640 0.002 0.000 0.233 324 D C -0.948 175.361 176.300 0.016 0.000 1.172 324 D CA 0.802 54.814 54.000 0.020 0.000 0.636 324 D CB -1.333 39.467 40.800 -0.002 0.000 1.028 324 D HN 0.538 nan 8.370 nan 0.000 0.419 325 D N -0.689 119.727 120.400 0.026 0.000 2.583 325 D HA 0.306 4.947 4.640 0.002 0.000 0.232 325 D C 1.689 178.003 176.300 0.024 0.000 1.128 325 D CA 1.971 55.986 54.000 0.026 0.000 0.859 325 D CB 0.076 40.900 40.800 0.040 0.000 1.169 325 D HN 0.487 nan 8.370 nan 0.000 0.481 326 G N 2.595 111.405 108.800 0.016 0.000 2.175 326 G HA2 -0.224 3.737 3.960 0.002 0.000 0.265 326 G HA3 -0.224 3.737 3.960 0.002 0.000 0.265 326 G C 1.069 175.973 174.900 0.008 0.000 0.979 326 G CA 0.546 45.654 45.100 0.013 0.000 0.663 326 G HN 1.665 nan 8.290 nan 0.000 0.533 327 G N -1.240 107.562 108.800 0.004 0.000 2.179 327 G HA2 0.088 4.049 3.960 0.002 0.000 0.257 327 G HA3 0.088 4.049 3.960 0.002 0.000 0.257 327 G C 0.676 175.573 174.900 -0.005 0.000 1.010 327 G CA 1.573 46.671 45.100 -0.004 0.000 0.736 327 G HN 2.423 nan 8.290 nan 0.000 0.513 328 S N -1.458 114.246 115.700 0.005 0.000 2.828 328 S HA 0.485 4.956 4.470 0.002 0.000 0.240 328 S C -0.380 174.231 174.600 0.019 0.000 0.912 328 S CA -0.363 57.840 58.200 0.005 0.000 1.100 328 S CB 0.585 63.792 63.200 0.011 0.000 1.271 328 S HN 0.413 nan 8.310 nan 0.000 0.476 329 E N 1.111 121.328 120.200 0.028 0.000 2.207 329 E HA 0.319 4.670 4.350 0.002 0.000 0.250 329 E C -0.944 175.699 176.600 0.072 0.000 0.890 329 E CA -0.441 55.998 56.400 0.064 0.000 0.749 329 E CB 1.125 30.881 29.700 0.094 0.000 1.193 329 E HN 0.181 nan 8.360 nan 0.000 0.423 330 D N 0.967 121.374 120.400 0.010 0.000 2.433 330 D HA 0.104 4.745 4.640 0.002 0.000 0.211 330 D C 0.023 176.303 176.300 -0.034 0.000 1.114 330 D CA 0.105 54.065 54.000 -0.065 0.000 0.837 330 D CB 0.431 41.126 40.800 -0.175 0.000 0.984 330 D HN 0.253 nan 8.370 nan 0.000 0.505 331 c N 0.042 118.636 118.600 -0.010 0.000 2.423 331 c HA 0.737 5.308 4.570 0.002 0.000 0.378 331 c C 0.085 174.272 174.090 0.161 0.000 1.244 331 c CA -0.642 55.624 56.329 -0.105 0.000 1.978 331 c CB 2.115 44.389 42.510 -0.392 0.000 2.252 331 c HN -0.091 nan 8.230 nan 0.000 0.526 332 V N 1.526 121.510 119.914 0.116 0.000 2.656 332 V HA 0.507 4.628 4.120 0.002 0.000 0.307 332 V C -0.480 175.615 176.094 0.001 0.000 1.051 332 V CA -0.444 61.867 62.300 0.019 0.000 0.893 332 V CB 1.698 33.370 31.823 -0.253 0.000 0.999 332 V HN 0.995 nan 8.190 nan 0.000 0.426 333 E N 4.396 124.503 120.200 -0.156 0.000 2.227 333 E HA 0.754 5.104 4.350 0.002 0.000 0.268 333 E C -1.146 175.154 176.600 -0.500 0.000 0.907 333 E CA -0.831 55.391 56.400 -0.297 0.000 0.786 333 E CB 3.184 32.695 29.700 -0.314 0.000 1.191 333 E HN 0.629 nan 8.360 nan 0.000 0.411 334 I N 2.946 123.257 120.570 -0.432 0.000 2.378 334 I HA 0.359 4.530 4.170 0.002 0.000 0.291 334 I C -1.185 174.816 176.117 -0.194 0.000 0.992 334 I CA -0.952 60.141 61.300 -0.345 0.000 1.154 334 I CB 0.510 38.354 38.000 -0.260 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.448 335 F N 3.702 123.666 119.950 0.023 0.000 2.368 335 F HA 0.231 4.759 4.527 0.002 0.000 0.308 335 F C 2.113 177.914 175.800 0.002 0.000 1.198 335 F CA -0.497 57.507 58.000 0.007 0.000 1.130 335 F CB 0.312 39.329 39.000 0.029 0.000 1.300 335 F HN 0.566 nan 8.300 nan 0.000 0.537 336 T N -2.431 112.257 114.554 0.223 0.000 3.007 336 T HA -0.162 4.189 4.350 0.002 0.000 0.270 336 T C 1.011 175.770 174.700 0.099 0.000 1.107 336 T CA 1.153 63.316 62.100 0.104 0.000 1.118 336 T CB -0.664 68.237 68.868 0.055 0.000 0.889 336 T HN 0.553 nan 8.240 nan 0.000 0.506 337 N N 1.235 120.021 118.700 0.143 0.000 2.322 337 N HA 0.239 4.980 4.740 0.002 0.000 0.194 337 N C 1.515 177.101 175.510 0.127 0.000 1.126 337 N CA 0.472 53.588 53.050 0.111 0.000 0.845 337 N CB -0.401 38.145 38.487 0.097 0.000 0.976 337 N HN 0.570 nan 8.380 nan 0.000 0.475 338 G N -0.370 108.521 108.800 0.151 0.000 2.205 338 G HA2 -0.291 3.670 3.960 0.002 0.000 0.261 338 G HA3 -0.291 3.670 3.960 0.002 0.000 0.261 338 G C -0.066 174.949 174.900 0.192 0.000 0.980 338 G CA 0.300 45.488 45.100 0.147 0.000 0.632 338 G HN 0.375 nan 8.290 nan 0.000 0.533 339 K N -0.276 120.253 120.400 0.214 0.000 2.154 339 K HA 0.432 4.753 4.320 0.002 0.000 0.264 339 K C 0.016 176.740 176.600 0.207 0.000 1.008 339 K CA -0.452 55.944 56.287 0.182 0.000 0.937 339 K CB 0.646 33.293 32.500 0.245 0.000 1.002 339 K HN 0.207 nan 8.250 nan 0.000 0.469 340 W N 0.660 121.825 121.300 -0.224 0.000 2.516 340 W HA 0.342 5.004 4.660 0.003 0.000 0.343 340 W C 0.386 176.806 176.519 -0.164 0.000 1.094 340 W CA -0.745 56.372 57.345 -0.380 0.000 1.250 340 W CB 0.101 29.152 29.460 -0.682 0.000 1.308 340 W HN 0.520 nan 8.180 nan 0.000 0.588 341 N N 1.526 120.219 118.700 -0.012 0.000 2.369 341 N HA 0.129 4.870 4.740 0.002 0.000 0.287 341 N C -1.507 174.105 175.510 0.169 0.000 1.067 341 N CA -0.480 52.644 53.050 0.123 0.000 0.888 341 N CB 1.205 39.667 38.487 -0.042 0.000 1.616 341 N HN 0.337 nan 8.380 nan 0.000 0.482 342 D N 1.640 122.192 120.400 0.254 0.000 2.345 342 D HA 0.360 5.001 4.640 0.002 0.000 0.247 342 D C -0.234 176.163 176.300 0.161 0.000 1.108 342 D CA 0.036 54.165 54.000 0.215 0.000 0.894 342 D CB 1.332 42.260 40.800 0.213 0.000 1.203 342 D HN 0.458 nan 8.370 nan 0.000 0.430 343 R N 0.397 121.001 120.500 0.174 0.000 2.774 343 R HA 0.650 4.991 4.340 0.002 0.000 0.272 343 R C -1.261 175.142 176.300 0.172 0.000 1.000 343 R CA -0.774 55.424 56.100 0.164 0.000 0.906 343 R CB 1.794 32.189 30.300 0.159 0.000 1.227 343 R HN 0.568 nan 8.270 nan 0.000 0.468 344 A N 1.302 124.209 122.820 0.146 0.000 2.520 344 A HA 0.102 4.423 4.320 0.002 0.000 0.245 344 A C 0.870 178.560 177.584 0.177 0.000 1.072 344 A CA -0.095 52.013 52.037 0.118 0.000 0.761 344 A CB -0.290 18.770 19.000 0.099 0.000 1.004 344 A HN 0.963 nan 8.150 nan 0.000 0.499 345 c N 2.295 120.931 118.600 0.061 0.000 2.422 345 c HA -0.010 4.561 4.570 0.002 0.000 0.286 345 c C 2.478 176.657 174.090 0.148 0.000 1.412 345 c CA 0.911 57.237 56.329 -0.006 0.000 1.786 345 c CB -1.416 40.990 42.510 -0.174 0.000 1.835 345 c HN 0.993 nan 8.230 nan 0.000 0.533 346 G N 0.080 108.971 108.800 0.152 0.000 2.712 346 G HA2 -0.007 3.954 3.960 0.002 0.000 0.212 346 G HA3 -0.007 3.954 3.960 0.002 0.000 0.212 346 G C 0.582 175.606 174.900 0.206 0.000 1.142 346 G CA 0.189 45.382 45.100 0.155 0.000 0.789 346 G HN 0.456 nan 8.290 nan 0.000 0.535 347 E N 0.649 121.015 120.200 0.277 0.000 2.392 347 E HA 0.224 4.575 4.350 0.002 0.000 0.259 347 E C -0.151 176.620 176.600 0.286 0.000 1.108 347 E CA 0.139 56.678 56.400 0.231 0.000 0.916 347 E CB 0.882 30.687 29.700 0.175 0.000 0.989 347 E HN 0.165 nan 8.360 nan 0.000 0.432 348 K N 2.562 123.043 120.400 0.134 0.000 2.240 348 K HA 0.349 4.670 4.320 0.002 0.000 0.271 348 K C 0.063 176.628 176.600 -0.059 0.000 1.018 348 K CA -0.609 55.748 56.287 0.117 0.000 0.874 348 K CB 1.120 33.679 32.500 0.098 0.000 1.098 348 K HN 0.096 nan 8.250 nan 0.000 0.458 349 R N 1.682 122.085 120.500 -0.162 0.000 2.867 349 R HA 0.353 4.694 4.340 0.002 0.000 0.268 349 R C -0.713 175.517 176.300 -0.117 0.000 1.014 349 R CA -1.390 54.505 56.100 -0.342 0.000 0.946 349 R CB 0.899 30.594 30.300 -1.008 0.000 1.208 349 R HN 0.430 nan 8.270 nan 0.000 0.477 350 L N 1.317 122.469 121.223 -0.118 0.000 2.540 350 L HA 0.029 4.370 4.340 0.002 0.000 0.276 350 L C -0.528 176.302 176.870 -0.066 0.000 1.212 350 L CA 0.421 55.214 54.840 -0.078 0.000 0.893 350 L CB 0.515 42.520 42.059 -0.090 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.516 126.364 119.914 -0.110 0.000 2.385 351 V HA 0.353 4.474 4.120 0.002 0.000 0.269 351 V C -0.167 175.845 176.094 -0.137 0.000 1.043 351 V CA -0.390 61.843 62.300 -0.112 0.000 0.906 351 V CB 1.123 32.822 31.823 -0.207 0.000 0.995 351 V HN 0.544 nan 8.190 nan 0.000 0.467 352 V N 4.796 124.668 119.914 -0.070 0.000 2.525 352 V HA 0.431 4.552 4.120 0.002 0.000 0.299 352 V C -0.154 175.936 176.094 -0.007 0.000 1.034 352 V CA -0.510 61.765 62.300 -0.043 0.000 0.863 352 V CB 1.719 33.495 31.823 -0.078 0.000 0.999 352 V HN 0.946 nan 8.190 nan 0.000 0.423 353 c N 3.559 122.168 118.600 0.016 0.000 2.401 353 c HA 0.808 5.379 4.570 0.002 0.000 0.356 353 c C 0.166 174.191 174.090 -0.109 0.000 1.192 353 c CA -0.738 55.519 56.329 -0.120 0.000 2.028 353 c CB 1.310 43.649 42.510 -0.285 0.000 2.344 353 c HN 1.018 nan 8.230 nan 0.000 0.525 354 E N 0.406 120.395 120.200 -0.352 0.000 2.238 354 E HA 0.786 5.137 4.350 0.002 0.000 0.267 354 E C -1.680 174.515 176.600 -0.675 0.000 0.887 354 E CA -0.331 55.877 56.400 -0.320 0.000 0.769 354 E CB 1.352 30.928 29.700 -0.208 0.000 1.187 354 E HN 0.527 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.891 119.950 -0.099 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574