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 2os9_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 -0.001 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 0.704 116.402 115.700 -0.002 0.000 2.481 206 S HA 0.077 4.548 4.470 0.001 0.000 0.231 206 S C 1.673 176.272 174.600 -0.002 0.000 0.996 206 S CA 1.228 59.427 58.200 -0.002 0.000 0.942 206 S CB -0.393 62.806 63.200 -0.003 0.000 0.768 206 S HN 0.422 nan 8.310 nan 0.000 0.520 207 L N 0.811 122.033 121.223 -0.002 0.000 2.141 207 L HA -0.028 4.312 4.340 0.001 0.000 0.209 207 L C 2.695 179.564 176.870 -0.001 0.000 1.094 207 L CA 0.983 55.822 54.840 -0.002 0.000 0.763 207 L CB -0.379 41.679 42.059 -0.001 0.000 0.908 207 L HN 0.248 nan 8.230 nan 0.000 0.437 208 R N 0.205 120.705 120.500 -0.001 0.000 2.066 208 R HA -0.213 4.127 4.340 0.001 0.000 0.232 208 R C 2.325 178.625 176.300 -0.000 0.000 1.131 208 R CA 1.616 57.716 56.100 -0.000 0.000 0.955 208 R CB -0.108 30.192 30.300 -0.000 0.000 0.851 208 R HN 0.266 nan 8.270 nan 0.000 0.432 209 Q N 0.357 120.157 119.800 -0.001 0.000 2.096 209 Q HA -0.259 4.082 4.340 0.001 0.000 0.208 209 Q C 2.118 178.117 176.000 -0.002 0.000 0.993 209 Q CA 2.410 58.212 55.803 -0.002 0.000 0.862 209 Q CB 0.040 28.776 28.738 -0.002 0.000 0.915 209 Q HN 0.445 nan 8.270 nan 0.000 0.416 210 Q N -1.260 118.539 119.800 -0.002 0.000 2.079 210 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 210 Q C 2.125 178.125 176.000 -0.001 0.000 0.974 210 Q CA 1.523 57.325 55.803 -0.002 0.000 0.840 210 Q CB 0.086 28.822 28.738 -0.003 0.000 0.898 210 Q HN 0.239 nan 8.270 nan 0.000 0.430 211 V N 1.248 121.162 119.914 0.000 0.000 2.343 211 V HA -0.257 3.864 4.120 0.001 0.000 0.247 211 V C 1.792 177.888 176.094 0.003 0.000 1.051 211 V CA 1.964 64.265 62.300 0.002 0.000 1.036 211 V CB -0.431 31.393 31.823 0.002 0.000 0.654 211 V HN 0.364 nan 8.190 nan 0.000 0.451 212 E N 0.236 120.438 120.200 0.003 0.000 2.150 212 E HA -0.152 4.199 4.350 0.001 0.000 0.193 212 E C 2.286 178.888 176.600 0.004 0.000 0.985 212 E CA 1.182 57.584 56.400 0.004 0.000 0.814 212 E CB -0.318 29.384 29.700 0.003 0.000 0.752 212 E HN 0.618 nan 8.360 nan 0.000 0.466 213 A N 1.119 123.940 122.820 0.002 0.000 1.873 213 A HA -0.145 4.176 4.320 0.001 0.000 0.215 213 A C 2.174 179.760 177.584 0.003 0.000 1.186 213 A CA 1.015 53.052 52.037 0.000 0.000 0.616 213 A CB -0.611 18.387 19.000 -0.003 0.000 0.823 213 A HN 0.131 nan 8.150 nan 0.000 0.442 214 L N -0.794 120.432 121.223 0.004 0.000 2.083 214 L HA -0.254 4.087 4.340 0.001 0.000 0.209 214 L C 2.853 179.732 176.870 0.014 0.000 1.083 214 L CA 1.498 56.342 54.840 0.007 0.000 0.752 214 L CB -0.585 41.477 42.059 0.004 0.000 0.899 214 L HN 0.474 nan 8.230 nan 0.000 0.433 215 Q N -0.236 119.572 119.800 0.013 0.000 2.084 215 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 215 Q C 2.361 178.377 176.000 0.027 0.000 0.978 215 Q CA 1.561 57.375 55.803 0.018 0.000 0.844 215 Q CB -0.464 28.283 28.738 0.015 0.000 0.898 215 Q HN 0.609 nan 8.270 nan 0.000 0.426 216 G N 0.534 109.349 108.800 0.025 0.000 2.418 216 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 216 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 216 G C 1.224 176.156 174.900 0.054 0.000 1.158 216 G CA 0.600 45.720 45.100 0.033 0.000 0.771 216 G HN 0.295 nan 8.290 nan 0.000 0.545 217 Q N -0.316 119.509 119.800 0.042 0.000 2.123 217 Q HA 0.000 4.341 4.340 0.001 0.000 0.199 217 Q C 2.832 178.885 176.000 0.089 0.000 0.966 217 Q CA 1.039 56.878 55.803 0.060 0.000 0.845 217 Q CB -0.143 28.612 28.738 0.028 0.000 0.907 217 Q HN 0.378 nan 8.270 nan 0.000 0.439 218 V N 1.005 120.953 119.914 0.056 0.000 2.358 218 V HA -0.294 3.826 4.120 0.001 0.000 0.246 218 V C 2.307 178.437 176.094 0.059 0.000 1.047 218 V CA 1.992 64.320 62.300 0.047 0.000 1.035 218 V CB -0.567 31.274 31.823 0.029 0.000 0.658 218 V HN 0.402 nan 8.190 nan 0.000 0.452 219 Q N -0.396 119.443 119.800 0.065 0.000 2.096 219 Q HA -0.315 4.026 4.340 0.001 0.000 0.204 219 Q C 2.257 178.306 176.000 0.082 0.000 0.982 219 Q CA 2.487 58.328 55.803 0.065 0.000 0.850 219 Q CB -0.228 28.546 28.738 0.059 0.000 0.901 219 Q HN 0.862 nan 8.270 nan 0.000 0.422 220 H N -0.052 119.034 119.070 0.027 0.000 2.321 220 H HA -0.104 4.452 4.556 0.001 0.000 0.300 220 H C 1.868 177.225 175.328 0.048 0.000 1.087 220 H CA 1.985 58.053 56.048 0.033 0.000 1.319 220 H CB -0.274 29.501 29.762 0.022 0.000 1.379 220 H HN 0.244 nan 8.280 nan 0.000 0.501 221 L N 0.136 121.351 121.223 -0.014 0.000 2.042 221 L HA -0.225 4.116 4.340 0.001 0.000 0.210 221 L C 2.729 179.601 176.870 0.004 0.000 1.076 221 L CA 1.562 56.371 54.840 -0.053 0.000 0.749 221 L CB -0.493 41.569 42.059 0.004 0.000 0.893 221 L HN 0.469 nan 8.230 nan 0.000 0.432 222 Q N -0.375 119.449 119.800 0.039 0.000 2.050 222 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 222 Q C 2.427 178.465 176.000 0.062 0.000 0.980 222 Q CA 1.773 57.629 55.803 0.088 0.000 0.840 222 Q CB -0.289 28.486 28.738 0.062 0.000 0.898 222 Q HN 0.586 nan 8.270 nan 0.000 0.424 223 A N 1.237 124.058 122.820 0.001 0.000 1.877 223 A HA -0.086 4.235 4.320 0.001 0.000 0.216 223 A C 2.347 179.922 177.584 -0.015 0.000 1.186 223 A CA 1.711 53.739 52.037 -0.016 0.000 0.620 223 A CB -0.709 18.277 19.000 -0.024 0.000 0.822 223 A HN 0.390 nan 8.150 nan 0.000 0.443 224 A N -1.317 121.453 122.820 -0.083 0.000 1.902 224 A HA -0.023 4.298 4.320 0.001 0.000 0.217 224 A C 2.037 179.750 177.584 0.215 0.000 1.181 224 A CA 1.661 53.695 52.037 -0.005 0.000 0.623 224 A CB -0.689 18.189 19.000 -0.203 0.000 0.818 224 A HN 0.617 nan 8.150 nan 0.000 0.443 225 F N 0.909 120.853 119.950 -0.009 0.000 2.186 225 F HA -0.070 4.457 4.527 0.001 0.000 0.299 225 F C 2.641 178.480 175.800 0.065 0.000 1.090 225 F CA 1.186 59.208 58.000 0.036 0.000 1.307 225 F CB -0.755 38.235 39.000 -0.017 0.000 1.019 225 F HN 0.241 nan 8.300 nan 0.000 0.489 226 S N -0.303 115.363 115.700 -0.056 0.000 2.374 226 S HA -0.309 4.162 4.470 0.001 0.000 0.227 226 S C 2.188 176.714 174.600 -0.123 0.000 1.037 226 S CA 1.827 59.932 58.200 -0.159 0.000 1.024 226 S CB -0.532 62.623 63.200 -0.076 0.000 0.861 226 S HN 0.695 nan 8.310 nan 0.000 0.456 227 Q N -1.264 118.515 119.800 -0.036 0.000 2.046 227 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 227 Q C 1.754 177.690 176.000 -0.108 0.000 0.975 227 Q CA 1.595 57.354 55.803 -0.073 0.000 0.836 227 Q CB -0.284 28.416 28.738 -0.064 0.000 0.896 227 Q HN 0.729 nan 8.270 nan 0.000 0.428 228 Y N 0.949 121.224 120.300 -0.041 0.000 2.333 228 Y HA -0.152 4.399 4.550 0.001 0.000 0.290 228 Y C 2.160 178.023 175.900 -0.062 0.000 1.144 228 Y CA 1.310 59.410 58.100 0.001 0.000 1.228 228 Y CB 0.139 38.669 38.460 0.116 0.000 0.985 228 Y HN 0.084 nan 8.280 nan 0.000 0.542 229 K N 0.238 120.575 120.400 -0.104 0.000 2.032 229 K HA -0.215 4.106 4.320 0.001 0.000 0.209 229 K C 1.946 178.499 176.600 -0.078 0.000 1.048 229 K CA 1.754 57.931 56.287 -0.183 0.000 0.927 229 K CB -0.177 32.101 32.500 -0.370 0.000 0.712 229 K HN 0.302 nan 8.250 nan 0.000 0.441 230 K N 0.546 120.895 120.400 -0.085 0.000 2.057 230 K HA -0.090 4.231 4.320 0.001 0.000 0.206 230 K C 2.141 178.737 176.600 -0.007 0.000 1.050 230 K CA 1.148 57.405 56.287 -0.050 0.000 0.935 230 K CB -0.125 32.328 32.500 -0.079 0.000 0.715 230 K HN -0.068 nan 8.250 nan 0.000 0.439 231 V N 1.897 121.783 119.914 -0.047 0.000 2.295 231 V HA -0.279 3.842 4.120 0.001 0.000 0.246 231 V C 2.428 178.573 176.094 0.084 0.000 1.049 231 V CA 2.193 64.484 62.300 -0.016 0.000 1.024 231 V CB -0.505 31.218 31.823 -0.166 0.000 0.648 231 V HN 0.445 nan 8.190 nan 0.000 0.447 232 E N 0.281 120.527 120.200 0.076 0.000 2.085 232 E HA -0.220 4.131 4.350 0.001 0.000 0.194 232 E C 2.052 178.694 176.600 0.071 0.000 0.994 232 E CA 1.540 57.993 56.400 0.089 0.000 0.801 232 E CB -0.219 29.540 29.700 0.100 0.000 0.743 232 E HN 0.583 nan 8.360 nan 0.000 0.453 233 L N 0.253 121.519 121.223 0.072 0.000 2.478 233 L HA 0.090 4.431 4.340 0.001 0.000 0.223 233 L C 0.670 177.602 176.870 0.103 0.000 1.140 233 L CA -0.296 54.585 54.840 0.069 0.000 0.842 233 L CB -0.101 41.993 42.059 0.058 0.000 0.953 233 L HN 0.173 nan 8.230 nan 0.000 0.452 234 F N 3.346 123.291 119.950 -0.008 0.000 2.420 234 F HA 0.303 4.831 4.527 0.002 0.000 0.352 234 F C -1.542 174.258 175.800 -0.001 0.000 1.108 234 F CA -2.295 55.700 58.000 -0.008 0.000 1.162 234 F CB 0.854 39.841 39.000 -0.021 0.000 1.118 234 F HN -0.164 nan 8.300 nan 0.000 0.510 235 P HA 0.181 nan 4.420 nan 0.000 0.282 235 P C -0.441 176.705 177.300 -0.256 0.000 1.373 235 P CA 0.287 62.952 63.100 -0.726 0.000 1.001 235 P CB 0.430 31.533 31.700 -0.994 0.000 1.489 236 N N 0.026 118.630 118.700 -0.159 0.000 2.205 236 N HA 0.158 4.899 4.740 0.001 0.000 0.201 236 N C 0.816 176.323 175.510 -0.005 0.000 1.128 236 N CA 0.281 53.284 53.050 -0.079 0.000 0.867 236 N CB 1.238 39.676 38.487 -0.081 0.000 0.996 236 N HN 0.161 nan 8.380 nan 0.000 0.503 237 G N -0.238 108.575 108.800 0.022 0.000 2.537 237 G HA2 0.596 4.557 3.960 0.001 0.000 0.308 237 G HA3 0.596 4.557 3.960 0.001 0.000 0.308 237 G C -0.955 174.003 174.900 0.098 0.000 1.237 237 G CA -0.160 44.987 45.100 0.078 0.000 0.968 237 G HN -0.154 nan 8.290 nan 0.000 0.481 238 Q N -0.025 119.861 119.800 0.143 0.000 2.263 238 Q HA 0.374 4.715 4.340 0.001 0.000 0.262 238 Q C -0.961 175.114 176.000 0.125 0.000 0.984 238 Q CA -0.532 55.359 55.803 0.147 0.000 0.813 238 Q CB 2.013 30.873 28.738 0.203 0.000 1.299 238 Q HN 0.583 nan 8.270 nan 0.000 0.428 239 S N 1.401 117.138 115.700 0.062 0.000 2.525 239 S HA 0.685 5.156 4.470 0.001 0.000 0.278 239 S C -0.836 173.771 174.600 0.011 0.000 1.234 239 S CA -0.426 57.779 58.200 0.008 0.000 1.058 239 S CB 0.954 64.148 63.200 -0.010 0.000 0.983 239 S HN 0.406 nan 8.310 nan 0.000 0.495 240 V N 5.977 125.869 119.914 -0.037 0.000 2.610 240 V HA 0.651 4.772 4.120 0.001 0.000 0.298 240 V C 0.557 176.615 176.094 -0.060 0.000 1.067 240 V CA 0.706 62.993 62.300 -0.022 0.000 0.894 240 V CB 0.540 32.386 31.823 0.037 0.000 1.015 240 V HN 1.491 nan 8.190 nan 0.000 0.432 241 G N 6.327 115.102 108.800 -0.041 0.000 2.611 241 G HA2 -0.257 3.704 3.960 0.001 0.000 0.301 241 G HA3 -0.257 3.704 3.960 0.001 0.000 0.301 241 G C 0.415 175.283 174.900 -0.054 0.000 1.233 241 G CA 0.697 45.769 45.100 -0.046 0.000 0.993 241 G HN 0.923 nan 8.290 nan 0.000 0.553 242 E N 1.188 121.351 120.200 -0.062 0.000 2.479 242 E HA 0.111 4.462 4.350 0.001 0.000 0.193 242 E C 1.083 177.634 176.600 -0.083 0.000 1.049 242 E CA 0.304 56.669 56.400 -0.057 0.000 0.870 242 E CB 0.475 30.147 29.700 -0.046 0.000 0.944 242 E HN 0.504 nan 8.360 nan 0.000 0.492 243 K N 1.240 121.557 120.400 -0.139 0.000 2.123 243 K HA 0.451 4.772 4.320 0.001 0.000 0.259 243 K C -0.756 175.687 176.600 -0.261 0.000 0.960 243 K CA -0.406 55.738 56.287 -0.238 0.000 0.872 243 K CB 0.981 33.251 32.500 -0.382 0.000 1.079 243 K HN -0.151 nan 8.250 nan 0.000 0.440 244 I N 4.247 124.678 120.570 -0.232 0.000 2.466 244 I HA 0.291 4.462 4.170 0.001 0.000 0.289 244 I C -0.982 175.043 176.117 -0.154 0.000 1.026 244 I CA -0.880 60.340 61.300 -0.133 0.000 1.078 244 I CB 1.199 39.218 38.000 0.032 0.000 1.249 244 I HN 0.477 nan 8.210 nan 0.000 0.429 245 F N 4.876 124.871 119.950 0.075 0.000 2.385 245 F HA 0.552 5.079 4.527 0.001 0.000 0.336 245 F C 0.249 176.109 175.800 0.099 0.000 1.100 245 F CA -0.610 57.427 58.000 0.061 0.000 1.116 245 F CB 1.217 40.225 39.000 0.013 0.000 1.166 245 F HN 0.268 nan 8.300 nan 0.000 0.511 246 K N 1.035 121.633 120.400 0.331 0.000 2.565 246 K HA 0.355 4.676 4.320 0.001 0.000 0.249 246 K C -0.820 175.859 176.600 0.131 0.000 0.958 246 K CA -0.414 56.007 56.287 0.222 0.000 0.806 246 K CB 1.777 34.445 32.500 0.280 0.000 1.194 246 K HN 0.621 nan 8.250 nan 0.000 0.434 247 T N 2.465 117.039 114.554 0.033 0.000 2.882 247 T HA 0.516 4.867 4.350 0.001 0.000 0.287 247 T C 0.948 175.571 174.700 -0.128 0.000 0.992 247 T CA 0.053 62.116 62.100 -0.061 0.000 1.076 247 T CB 1.100 69.915 68.868 -0.089 0.000 0.961 247 T HN 0.651 nan 8.240 nan 0.000 0.490 248 A N 2.675 125.324 122.820 -0.285 0.000 2.119 248 A HA 0.394 4.715 4.320 0.001 0.000 0.216 248 A C 1.901 179.173 177.584 -0.520 0.000 1.152 248 A CA 1.090 52.821 52.037 -0.511 0.000 0.708 248 A CB -0.956 17.428 19.000 -1.026 0.000 0.805 248 A HN 1.856 nan 8.150 nan 0.000 0.460 249 G N -2.126 106.452 108.800 -0.370 0.000 2.176 249 G HA2 -0.244 3.717 3.960 0.001 0.000 0.253 249 G HA3 -0.244 3.717 3.960 0.001 0.000 0.253 249 G C 0.080 174.951 174.900 -0.049 0.000 0.979 249 G CA 0.561 45.567 45.100 -0.157 0.000 0.641 249 G HN 1.349 nan 8.290 nan 0.000 0.530 250 F N -0.853 119.101 119.950 0.008 0.000 2.664 250 F HA 0.861 5.388 4.527 0.000 0.000 0.329 250 F C 0.030 175.839 175.800 0.015 0.000 1.090 250 F CA -1.732 56.274 58.000 0.009 0.000 0.978 250 F CB 1.077 40.084 39.000 0.013 0.000 1.378 250 F HN 0.585 nan 8.300 nan 0.000 0.495 251 V N -0.211 119.913 119.914 0.350 0.000 2.612 251 V HA 0.818 4.939 4.120 0.001 0.000 0.301 251 V C -0.778 175.495 176.094 0.299 0.000 1.046 251 V CA -0.687 61.748 62.300 0.224 0.000 0.946 251 V CB 1.455 33.344 31.823 0.109 0.000 1.003 251 V HN 0.850 nan 8.190 nan 0.000 0.459 252 K N 3.052 123.610 120.400 0.265 0.000 2.536 252 K HA 0.630 4.951 4.320 0.001 0.000 0.269 252 K C -3.070 173.721 176.600 0.318 0.000 0.965 252 K CA -1.934 54.506 56.287 0.254 0.000 0.860 252 K CB 2.555 35.210 32.500 0.258 0.000 1.423 252 K HN 0.447 nan 8.250 nan 0.000 0.438 253 P HA 0.143 nan 4.420 nan 0.000 0.272 253 P C 0.645 178.065 177.300 0.199 0.000 1.240 253 P CA -0.406 62.888 63.100 0.323 0.000 0.791 253 P CB 0.354 32.165 31.700 0.186 0.000 0.978 254 F N 1.372 121.192 119.950 -0.217 0.000 2.065 254 F HA -0.274 4.254 4.527 0.001 0.000 0.298 254 F C 2.017 177.674 175.800 -0.238 0.000 1.112 254 F CA 2.461 60.102 58.000 -0.599 0.000 1.212 254 F CB -1.222 37.232 39.000 -0.910 0.000 0.975 254 F HN 0.194 nan 8.300 nan 0.000 0.476 255 T N -0.030 114.463 114.554 -0.102 0.000 2.720 255 T HA -0.212 4.139 4.350 0.001 0.000 0.268 255 T C 1.615 176.205 174.700 -0.184 0.000 1.037 255 T CA 1.855 63.864 62.100 -0.153 0.000 1.144 255 T CB -0.322 68.556 68.868 0.016 0.000 0.864 255 T HN 0.258 nan 8.240 nan 0.000 0.444 256 E N 1.091 121.240 120.200 -0.084 0.000 2.072 256 E HA 0.069 4.420 4.350 0.001 0.000 0.191 256 E C 2.391 178.959 176.600 -0.053 0.000 0.985 256 E CA 1.050 57.430 56.400 -0.033 0.000 0.801 256 E CB -0.474 29.247 29.700 0.035 0.000 0.750 256 E HN 0.481 nan 8.360 nan 0.000 0.452 257 A N 0.681 123.448 122.820 -0.088 0.000 1.877 257 A HA -0.290 4.031 4.320 0.001 0.000 0.216 257 A C 2.186 179.646 177.584 -0.208 0.000 1.186 257 A CA 1.810 53.798 52.037 -0.083 0.000 0.620 257 A CB -0.634 18.358 19.000 -0.012 0.000 0.822 257 A HN 0.282 nan 8.150 nan 0.000 0.443 258 Q N -1.007 118.525 119.800 -0.447 0.000 2.077 258 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 258 Q C 2.011 177.877 176.000 -0.223 0.000 0.989 258 Q CA 1.883 57.416 55.803 -0.450 0.000 0.853 258 Q CB -0.267 28.028 28.738 -0.738 0.000 0.907 258 Q HN 0.511 nan 8.270 nan 0.000 0.418 259 L N 0.596 121.717 121.223 -0.170 0.000 2.042 259 L HA -0.181 4.159 4.340 0.001 0.000 0.210 259 L C 2.125 178.973 176.870 -0.036 0.000 1.076 259 L CA 1.553 56.345 54.840 -0.081 0.000 0.749 259 L CB -0.568 41.459 42.059 -0.054 0.000 0.893 259 L HN 0.324 nan 8.230 nan 0.000 0.432 260 L N -1.679 119.534 121.223 -0.017 0.000 2.012 260 L HA -0.342 3.999 4.340 0.001 0.000 0.210 260 L C 2.599 179.487 176.870 0.030 0.000 1.073 260 L CA 1.776 56.637 54.840 0.036 0.000 0.748 260 L CB -0.716 41.391 42.059 0.081 0.000 0.891 260 L HN 0.401 nan 8.230 nan 0.000 0.431 261 c N -0.789 117.795 118.600 -0.027 0.000 2.446 261 c HA -0.149 4.422 4.570 0.001 0.000 0.277 261 c C 3.076 177.141 174.090 -0.041 0.000 1.275 261 c CA 1.412 57.706 56.329 -0.058 0.000 1.727 261 c CB -1.097 41.323 42.510 -0.149 0.000 2.010 261 c HN 0.685 nan 8.230 nan 0.000 0.486 262 T N -0.931 113.594 114.554 -0.049 0.000 2.857 262 T HA -0.187 4.164 4.350 0.001 0.000 0.266 262 T C 1.636 176.344 174.700 0.014 0.000 1.048 262 T CA 1.268 63.351 62.100 -0.029 0.000 1.139 262 T CB -0.486 68.358 68.868 -0.040 0.000 0.874 262 T HN 0.631 nan 8.240 nan 0.000 0.455 263 Q N 0.988 120.801 119.800 0.022 0.000 2.170 263 Q HA 0.121 4.462 4.340 0.001 0.000 0.203 263 Q C 2.531 178.573 176.000 0.071 0.000 0.976 263 Q CA 1.282 57.109 55.803 0.039 0.000 0.858 263 Q CB -0.359 28.399 28.738 0.033 0.000 0.907 263 Q HN 0.747 nan 8.270 nan 0.000 0.433 264 A N -0.037 122.852 122.820 0.115 0.000 2.235 264 A HA 0.224 4.545 4.320 0.001 0.000 0.208 264 A C 1.431 179.175 177.584 0.266 0.000 1.172 264 A CA 0.863 53.015 52.037 0.192 0.000 0.786 264 A CB -0.309 18.872 19.000 0.301 0.000 0.804 264 A HN 0.468 nan 8.150 nan 0.000 0.479 265 G N -2.728 106.183 108.800 0.184 0.000 2.132 265 G HA2 0.040 4.001 3.960 0.001 0.000 0.234 265 G HA3 0.040 4.001 3.960 0.001 0.000 0.234 265 G C 0.655 175.670 174.900 0.192 0.000 0.989 265 G CA 0.407 45.611 45.100 0.173 0.000 0.676 265 G HN 1.438 nan 8.290 nan 0.000 0.522 266 G N -0.978 107.860 108.800 0.063 0.000 3.252 266 G HA2 0.903 4.864 3.960 0.001 0.000 0.181 266 G HA3 0.903 4.864 3.960 0.001 0.000 0.181 266 G C -0.414 174.338 174.900 -0.247 0.000 1.187 266 G CA 0.461 45.385 45.100 -0.292 0.000 0.886 266 G HN 1.311 nan 8.290 nan 0.000 0.615 267 Q N -1.393 118.199 119.800 -0.346 0.000 2.630 267 Q HA 0.554 4.895 4.340 0.001 0.000 0.295 267 Q C -1.279 174.606 176.000 -0.192 0.000 0.944 267 Q CA -0.934 54.751 55.803 -0.197 0.000 0.766 267 Q CB 1.382 30.053 28.738 -0.111 0.000 1.471 267 Q HN 0.412 nan 8.270 nan 0.000 0.416 268 L N 1.567 122.720 121.223 -0.116 0.000 2.499 268 L HA 0.265 4.606 4.340 0.001 0.000 0.281 268 L C 0.511 177.379 176.870 -0.003 0.000 1.234 268 L CA 0.156 54.956 54.840 -0.067 0.000 0.839 268 L CB 0.371 42.405 42.059 -0.043 0.000 1.104 268 L HN 0.890 nan 8.230 nan 0.000 0.500 269 A N 2.594 125.434 122.820 0.033 0.000 2.580 269 A HA 0.130 4.451 4.320 0.001 0.000 0.244 269 A C 0.351 178.001 177.584 0.110 0.000 1.045 269 A CA 0.320 52.438 52.037 0.134 0.000 0.761 269 A CB -0.159 18.810 19.000 -0.052 0.000 0.962 269 A HN 0.642 nan 8.150 nan 0.000 0.512 270 S N 5.061 120.897 115.700 0.226 0.000 2.204 270 S HA 0.350 4.821 4.470 0.001 0.000 0.147 270 S C -2.835 171.919 174.600 0.257 0.000 1.711 270 S CA -0.789 57.532 58.200 0.202 0.000 1.274 270 S CB 0.783 64.079 63.200 0.159 0.000 1.257 270 S HN 0.689 nan 8.310 nan 0.000 0.404 271 P HA 0.243 nan 4.420 nan 0.000 0.271 271 P C -0.076 177.408 177.300 0.308 0.000 1.226 271 P CA -0.183 63.103 63.100 0.310 0.000 0.765 271 P CB 0.700 32.574 31.700 0.289 0.000 0.835 272 R N 1.084 121.658 120.500 0.124 0.000 2.472 272 R HA 0.216 4.557 4.340 0.001 0.000 0.279 272 R C 0.472 176.736 176.300 -0.061 0.000 0.953 272 R CA 0.053 56.223 56.100 0.116 0.000 1.088 272 R CB 0.421 30.732 30.300 0.019 0.000 1.197 272 R HN 0.640 nan 8.270 nan 0.000 0.536 273 S N -2.398 113.055 115.700 -0.412 0.000 2.588 273 S HA 0.464 4.935 4.470 0.001 0.000 0.269 273 S C 0.513 174.481 174.600 -1.053 0.000 1.157 273 S CA -0.427 57.390 58.200 -0.638 0.000 0.824 273 S CB 1.515 64.575 63.200 -0.234 0.000 1.126 273 S HN -0.034 nan 8.310 nan 0.000 0.464 274 A N 1.301 123.658 122.820 -0.772 0.000 1.940 274 A HA 0.213 4.534 4.320 0.001 0.000 0.219 274 A C 2.320 179.798 177.584 -0.178 0.000 1.176 274 A CA 2.280 54.102 52.037 -0.358 0.000 0.631 274 A CB -1.647 17.340 19.000 -0.023 0.000 0.814 274 A HN 1.643 nan 8.150 nan 0.000 0.446 275 A N -0.218 122.520 122.820 -0.136 0.000 1.877 275 A HA -0.188 4.133 4.320 0.001 0.000 0.216 275 A C 1.944 179.522 177.584 -0.010 0.000 1.186 275 A CA 1.648 53.654 52.037 -0.052 0.000 0.620 275 A CB -0.554 18.422 19.000 -0.040 0.000 0.822 275 A HN 0.640 nan 8.150 nan 0.000 0.443 276 E N -0.642 119.543 120.200 -0.026 0.000 2.077 276 E HA -0.218 4.133 4.350 0.001 0.000 0.193 276 E C 1.980 178.666 176.600 0.143 0.000 0.989 276 E CA 1.224 57.705 56.400 0.136 0.000 0.800 276 E CB -0.250 29.534 29.700 0.141 0.000 0.746 276 E HN 0.672 nan 8.360 nan 0.000 0.452 277 N N 0.684 119.386 118.700 0.003 0.000 2.120 277 N HA -0.157 4.584 4.740 0.001 0.000 0.188 277 N C 1.660 177.197 175.510 0.045 0.000 1.024 277 N CA 1.503 54.596 53.050 0.073 0.000 0.852 277 N CB -0.084 38.504 38.487 0.168 0.000 1.003 277 N HN 0.147 nan 8.380 nan 0.000 0.424 278 A N 0.149 122.990 122.820 0.033 0.000 1.930 278 A HA 0.062 4.383 4.320 0.001 0.000 0.217 278 A C 2.302 179.905 177.584 0.032 0.000 1.175 278 A CA 1.758 53.815 52.037 0.033 0.000 0.627 278 A CB -1.138 17.879 19.000 0.028 0.000 0.815 278 A HN 0.414 nan 8.150 nan 0.000 0.443 279 A N -0.361 122.501 122.820 0.069 0.000 1.877 279 A HA -0.056 4.264 4.320 0.001 0.000 0.216 279 A C 2.130 179.725 177.584 0.018 0.000 1.186 279 A CA 1.772 53.877 52.037 0.113 0.000 0.620 279 A CB -0.688 18.465 19.000 0.255 0.000 0.822 279 A HN 0.693 nan 8.150 nan 0.000 0.443 280 L N -0.018 121.088 121.223 -0.195 0.000 2.042 280 L HA -0.226 4.115 4.340 0.001 0.000 0.210 280 L C 2.535 179.271 176.870 -0.224 0.000 1.076 280 L CA 2.709 57.235 54.840 -0.522 0.000 0.749 280 L CB -0.839 40.741 42.059 -0.799 0.000 0.893 280 L HN 0.629 nan 8.230 nan 0.000 0.432 281 Q N -1.051 118.686 119.800 -0.105 0.000 2.135 281 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 281 Q C 2.171 178.156 176.000 -0.026 0.000 0.981 281 Q CA 2.031 57.812 55.803 -0.037 0.000 0.856 281 Q CB -0.136 28.611 28.738 0.016 0.000 0.902 281 Q HN 0.687 nan 8.270 nan 0.000 0.425 282 Q N 0.018 119.809 119.800 -0.016 0.000 2.077 282 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 282 Q C 2.255 178.250 176.000 -0.008 0.000 0.989 282 Q CA 1.610 57.414 55.803 0.003 0.000 0.853 282 Q CB -0.140 28.613 28.738 0.025 0.000 0.907 282 Q HN 0.457 nan 8.270 nan 0.000 0.418 283 L N -0.216 120.989 121.223 -0.030 0.000 2.056 283 L HA -0.172 4.169 4.340 0.001 0.000 0.207 283 L C 2.374 179.215 176.870 -0.049 0.000 1.078 283 L CA 0.647 55.464 54.840 -0.039 0.000 0.749 283 L CB -0.371 41.655 42.059 -0.055 0.000 0.901 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 V N -0.729 119.148 119.914 -0.062 0.000 2.295 284 V HA -0.256 3.864 4.120 0.001 0.000 0.246 284 V C 2.406 178.488 176.094 -0.019 0.000 1.049 284 V CA 1.525 63.795 62.300 -0.048 0.000 1.024 284 V CB -0.209 31.584 31.823 -0.049 0.000 0.648 284 V HN 0.186 nan 8.190 nan 0.000 0.447 285 V N 0.188 120.097 119.914 -0.008 0.000 2.295 285 V HA -0.255 3.866 4.120 0.001 0.000 0.246 285 V C 2.721 178.814 176.094 -0.001 0.000 1.049 285 V CA 2.026 64.329 62.300 0.003 0.000 1.024 285 V CB -1.137 30.692 31.823 0.010 0.000 0.648 285 V HN 0.561 nan 8.190 nan 0.000 0.447 286 A N -0.206 122.612 122.820 -0.004 0.000 1.883 286 A HA -0.225 4.096 4.320 0.001 0.000 0.217 286 A C 2.171 179.747 177.584 -0.015 0.000 1.186 286 A CA 1.833 53.866 52.037 -0.006 0.000 0.624 286 A CB -0.378 18.617 19.000 -0.008 0.000 0.822 286 A HN 0.443 nan 8.150 nan 0.000 0.444 287 K N -1.102 119.284 120.400 -0.023 0.000 2.418 287 K HA -0.018 4.303 4.320 0.001 0.000 0.195 287 K C 0.502 177.094 176.600 -0.014 0.000 1.035 287 K CA 0.586 56.859 56.287 -0.025 0.000 1.003 287 K CB -0.503 31.974 32.500 -0.038 0.000 0.793 287 K HN 0.543 nan 8.250 nan 0.000 0.494 288 N N 2.002 120.696 118.700 -0.009 0.000 2.727 288 N HA -0.171 4.570 4.740 0.001 0.000 0.249 288 N C -1.420 174.089 175.510 -0.002 0.000 1.048 288 N CA 0.630 53.679 53.050 -0.002 0.000 0.714 288 N CB -0.579 37.907 38.487 -0.001 0.000 0.959 288 N HN 0.140 nan 8.380 nan 0.000 0.544 289 E N -0.572 119.623 120.200 -0.008 0.000 2.281 289 E HA 0.477 4.828 4.350 0.001 0.000 0.266 289 E C -0.336 176.249 176.600 -0.025 0.000 0.893 289 E CA -0.378 56.013 56.400 -0.014 0.000 0.798 289 E CB 1.286 30.971 29.700 -0.024 0.000 1.245 289 E HN 0.394 nan 8.360 nan 0.000 0.410 290 A N 2.235 125.053 122.820 -0.003 0.000 2.561 290 A HA 0.431 4.752 4.320 0.001 0.000 0.234 290 A C 0.136 177.632 177.584 -0.145 0.000 1.055 290 A CA 0.635 52.654 52.037 -0.031 0.000 0.756 290 A CB 0.245 19.274 19.000 0.049 0.000 0.986 290 A HN 0.574 nan 8.150 nan 0.000 0.505 291 A N 1.500 124.208 122.820 -0.188 0.000 2.356 291 A HA 0.744 5.065 4.320 0.001 0.000 0.323 291 A C -0.570 176.868 177.584 -0.242 0.000 1.119 291 A CA -0.601 51.312 52.037 -0.205 0.000 0.790 291 A CB 0.467 19.375 19.000 -0.154 0.000 1.273 291 A HN 0.651 nan 8.150 nan 0.000 0.452 292 F N 0.877 120.783 119.950 -0.073 0.000 2.471 292 F HA 0.391 4.920 4.527 0.003 0.000 0.353 292 F C 0.702 176.432 175.800 -0.117 0.000 1.113 292 F CA 0.075 58.045 58.000 -0.050 0.000 1.262 292 F CB 0.537 39.597 39.000 0.099 0.000 1.146 292 F HN 0.357 nan 8.300 nan 0.000 0.578 293 L N 1.513 122.782 121.223 0.078 0.000 2.416 293 L HA 0.302 4.642 4.340 0.001 0.000 0.263 293 L C 1.346 178.283 176.870 0.112 0.000 1.065 293 L CA -0.420 54.378 54.840 -0.069 0.000 0.798 293 L CB 1.017 42.827 42.059 -0.414 0.000 1.267 293 L HN 0.697 nan 8.230 nan 0.000 0.467 294 S N -0.761 114.994 115.700 0.091 0.000 2.489 294 S HA 0.060 4.531 4.470 0.001 0.000 0.228 294 S C 0.551 175.289 174.600 0.232 0.000 0.995 294 S CA 0.129 58.450 58.200 0.202 0.000 0.934 294 S CB -0.159 63.136 63.200 0.159 0.000 0.771 294 S HN 0.425 nan 8.310 nan 0.000 0.522 295 M N 2.686 122.344 119.600 0.096 0.000 2.249 295 M HA 0.504 4.985 4.480 0.001 0.000 0.351 295 M C 0.196 176.574 176.300 0.131 0.000 1.180 295 M CA 0.150 55.498 55.300 0.078 0.000 1.127 295 M CB 1.641 34.224 32.600 -0.029 0.000 1.546 295 M HN 0.339 nan 8.290 nan 0.000 0.461 296 T N -2.580 112.040 114.554 0.110 0.000 2.883 296 T HA 0.578 4.928 4.350 0.001 0.000 0.301 296 T C -0.840 173.649 174.700 -0.352 0.000 1.158 296 T CA -0.970 61.094 62.100 -0.061 0.000 1.007 296 T CB 1.503 70.205 68.868 -0.276 0.000 1.186 296 T HN 0.742 nan 8.240 nan 0.000 0.499 297 D N 0.481 120.395 120.400 -0.810 0.000 2.755 297 D HA 0.241 4.882 4.640 0.001 0.000 0.257 297 D C 0.954 177.004 176.300 -0.416 0.000 1.291 297 D CA -0.507 53.021 54.000 -0.787 0.000 0.836 297 D CB 0.110 40.141 40.800 -1.282 0.000 1.059 297 D HN 0.352 nan 8.370 nan 0.000 0.486 298 S N 0.356 115.879 115.700 -0.295 0.000 2.399 298 S HA -0.142 4.329 4.470 0.001 0.000 0.231 298 S C 1.633 176.149 174.600 -0.140 0.000 1.022 298 S CA 0.867 58.951 58.200 -0.193 0.000 0.983 298 S CB 0.173 63.278 63.200 -0.157 0.000 0.803 298 S HN 0.438 nan 8.310 nan 0.000 0.480 299 K N 0.550 120.872 120.400 -0.131 0.000 2.005 299 K HA 0.013 4.333 4.320 0.001 0.000 0.206 299 K C -0.238 176.305 176.600 -0.095 0.000 1.044 299 K CA 1.000 57.234 56.287 -0.089 0.000 0.942 299 K CB 0.112 32.574 32.500 -0.063 0.000 0.727 299 K HN 0.158 nan 8.250 nan 0.000 0.439 300 T N 1.830 116.312 114.554 -0.120 0.000 2.833 300 T HA 0.105 4.456 4.350 0.001 0.000 0.297 300 T C -1.345 173.257 174.700 -0.164 0.000 1.015 300 T CA -0.580 61.453 62.100 -0.112 0.000 0.963 300 T CB 1.554 70.374 68.868 -0.080 0.000 0.955 300 T HN 0.133 nan 8.240 nan 0.000 0.449 301 E N 2.013 122.123 120.200 -0.150 0.000 2.652 301 E HA 0.270 4.621 4.350 0.001 0.000 0.255 301 E C 1.403 177.911 176.600 -0.152 0.000 0.952 301 E CA 1.680 57.979 56.400 -0.169 0.000 0.947 301 E CB -0.352 29.281 29.700 -0.112 0.000 0.912 301 E HN 0.916 nan 8.360 nan 0.000 0.489 302 G N 4.383 113.066 108.800 -0.195 0.000 2.217 302 G HA2 -0.296 3.664 3.960 0.001 0.000 0.246 302 G HA3 -0.296 3.664 3.960 0.001 0.000 0.246 302 G C 0.014 174.887 174.900 -0.044 0.000 0.990 302 G CA 0.353 45.400 45.100 -0.088 0.000 0.627 302 G HN 0.490 nan 8.290 nan 0.000 0.522 303 K N 0.591 120.905 120.400 -0.143 0.000 2.414 303 K HA 0.525 4.846 4.320 0.001 0.000 0.251 303 K C -0.776 175.744 176.600 -0.133 0.000 1.037 303 K CA -0.612 55.642 56.287 -0.057 0.000 0.980 303 K CB 0.544 33.014 32.500 -0.052 0.000 1.280 303 K HN 0.105 nan 8.250 nan 0.000 0.451 304 F N 1.629 121.595 119.950 0.027 0.000 2.412 304 F HA 0.146 4.674 4.527 0.002 0.000 0.348 304 F C 1.281 177.045 175.800 -0.061 0.000 1.102 304 F CA 0.135 58.147 58.000 0.020 0.000 1.196 304 F CB 1.201 40.290 39.000 0.147 0.000 1.144 304 F HN 0.370 nan 8.300 nan 0.000 0.541 305 T N -0.067 114.506 114.554 0.030 0.000 2.906 305 T HA 0.552 4.903 4.350 0.001 0.000 0.295 305 T C -0.801 173.835 174.700 -0.107 0.000 1.075 305 T CA -0.929 61.132 62.100 -0.065 0.000 1.005 305 T CB 0.939 69.808 68.868 0.002 0.000 1.136 305 T HN 0.239 nan 8.240 nan 0.000 0.498 306 Y N 1.294 121.663 120.300 0.115 0.000 2.335 306 Y HA 0.283 4.834 4.550 0.000 0.000 0.348 306 Y C -1.218 174.725 175.900 0.073 0.000 1.280 306 Y CA -1.653 56.502 58.100 0.091 0.000 1.504 306 Y CB -0.336 38.171 38.460 0.078 0.000 1.366 306 Y HN 0.451 nan 8.280 nan 0.000 0.621 307 P HA -0.197 nan 4.420 nan 0.000 0.218 307 P C 1.355 178.722 177.300 0.112 0.000 1.146 307 P CA 2.469 65.653 63.100 0.141 0.000 0.813 307 P CB -0.165 31.598 31.700 0.106 0.000 0.778 308 T N -5.387 109.245 114.554 0.131 0.000 2.951 308 T HA 0.131 4.482 4.350 0.001 0.000 0.268 308 T C 1.664 176.421 174.700 0.096 0.000 1.073 308 T CA 1.203 63.361 62.100 0.096 0.000 1.134 308 T CB -0.827 68.091 68.868 0.084 0.000 0.884 308 T HN 0.255 nan 8.240 nan 0.000 0.479 309 G N 0.950 109.824 108.800 0.122 0.000 2.211 309 G HA2 -0.206 3.755 3.960 0.001 0.000 0.201 309 G HA3 -0.206 3.755 3.960 0.001 0.000 0.201 309 G C -0.157 174.810 174.900 0.112 0.000 0.997 309 G CA 0.082 45.236 45.100 0.091 0.000 0.652 309 G HN 0.883 nan 8.290 nan 0.000 0.500 310 E N 1.466 121.777 120.200 0.185 0.000 2.373 310 E HA 0.503 4.854 4.350 0.001 0.000 0.267 310 E C 0.436 177.173 176.600 0.230 0.000 1.032 310 E CA 0.066 56.605 56.400 0.231 0.000 0.889 310 E CB 0.394 30.270 29.700 0.295 0.000 0.984 310 E HN 0.195 nan 8.360 nan 0.000 0.425 311 S N 3.233 119.033 115.700 0.166 0.000 2.585 311 S HA 0.164 4.635 4.470 0.001 0.000 0.273 311 S C 0.246 174.927 174.600 0.135 0.000 1.339 311 S CA -0.670 57.592 58.200 0.103 0.000 1.028 311 S CB 0.429 63.690 63.200 0.101 0.000 0.906 311 S HN 0.430 nan 8.310 nan 0.000 0.528 312 L N 2.397 123.629 121.223 0.014 0.000 2.540 312 L HA 0.036 4.377 4.340 0.001 0.000 0.276 312 L C 1.454 178.482 176.870 0.263 0.000 1.212 312 L CA -0.329 54.547 54.840 0.061 0.000 0.893 312 L CB 0.047 42.142 42.059 0.061 0.000 1.138 312 L HN 0.664 nan 8.230 nan 0.000 0.491 313 V N 1.277 121.450 119.914 0.432 0.000 3.608 313 V HA 0.139 4.259 4.120 0.001 0.000 0.269 313 V C -0.067 176.206 176.094 0.298 0.000 1.245 313 V CA 0.230 62.712 62.300 0.303 0.000 1.138 313 V CB -0.611 31.364 31.823 0.254 0.000 0.841 313 V HN 0.715 nan 8.190 nan 0.000 0.451 314 Y N 0.571 120.967 120.300 0.160 0.000 2.521 314 Y HA 0.642 5.193 4.550 0.001 0.000 0.332 314 Y C -0.802 175.044 175.900 -0.089 0.000 1.121 314 Y CA -0.122 57.999 58.100 0.034 0.000 1.037 314 Y CB 1.730 40.229 38.460 0.065 0.000 1.330 314 Y HN 0.231 nan 8.280 nan 0.000 0.452 315 S N 3.200 118.192 115.700 -1.180 0.000 2.579 315 S HA 0.512 4.983 4.470 0.001 0.000 0.272 315 S C -1.592 171.748 174.600 -2.100 0.000 1.141 315 S CA -0.906 56.255 58.200 -1.731 0.000 0.843 315 S CB 1.927 64.528 63.200 -0.998 0.000 1.122 315 S HN 0.684 nan 8.310 nan 0.000 0.468 316 N N 0.292 117.467 118.700 -2.542 0.000 2.646 316 N HA 0.307 5.048 4.740 0.001 0.000 0.303 316 N C -1.720 173.185 175.510 -1.009 0.000 1.921 316 N CA -0.548 51.603 53.050 -1.498 0.000 0.872 316 N CB 0.072 37.873 38.487 -1.143 0.000 1.327 316 N HN 0.728 nan 8.380 nan 0.000 0.492 317 W N 1.728 122.675 121.300 -0.588 0.000 2.223 317 W HA 0.343 5.003 4.660 0.001 0.000 0.334 317 W C 1.173 177.612 176.519 -0.134 0.000 1.334 317 W CA -0.718 56.486 57.345 -0.236 0.000 1.246 317 W CB 0.479 29.829 29.460 -0.184 0.000 1.184 317 W HN 0.193 nan 8.180 nan 0.000 0.563 318 A N 5.416 128.393 122.820 0.261 0.000 2.448 318 A HA 0.268 4.589 4.320 0.001 0.000 0.239 318 A C -2.123 175.549 177.584 0.147 0.000 1.080 318 A CA -1.172 50.986 52.037 0.201 0.000 0.779 318 A CB -0.529 18.647 19.000 0.294 0.000 1.026 318 A HN 0.415 nan 8.150 nan 0.000 0.499 319 P HA 0.240 nan 4.420 nan 0.000 0.262 319 P C 1.012 178.334 177.300 0.037 0.000 1.182 319 P CA 1.876 65.004 63.100 0.048 0.000 0.761 319 P CB 0.533 32.253 31.700 0.033 0.000 0.795 320 G N 1.294 110.093 108.800 -0.000 0.000 2.225 320 G HA2 -0.195 3.766 3.960 0.001 0.000 0.254 320 G HA3 -0.195 3.766 3.960 0.001 0.000 0.254 320 G C 0.102 174.964 174.900 -0.063 0.000 0.988 320 G CA -0.199 44.886 45.100 -0.025 0.000 0.625 320 G HN 0.526 nan 8.290 nan 0.000 0.527 321 E N 1.370 121.532 120.200 -0.063 0.000 2.248 321 E HA 0.506 4.857 4.350 0.001 0.000 0.272 321 E C -2.357 173.886 176.600 -0.596 0.000 1.008 321 E CA -1.923 54.371 56.400 -0.176 0.000 0.856 321 E CB 1.650 31.388 29.700 0.064 0.000 1.120 321 E HN 0.254 nan 8.360 nan 0.000 0.397 322 P HA 0.140 nan 4.420 nan 0.000 0.278 322 P C 0.010 177.138 177.300 -0.286 0.000 1.238 322 P CA -0.245 62.449 63.100 -0.677 0.000 0.794 322 P CB 0.652 31.828 31.700 -0.872 0.000 0.955 323 N N 0.292 118.915 118.700 -0.128 0.000 2.159 323 N HA -0.005 4.736 4.740 0.001 0.000 0.217 323 N C -0.031 175.464 175.510 -0.025 0.000 1.223 323 N CA -0.164 52.847 53.050 -0.066 0.000 0.896 323 N CB -0.737 37.727 38.487 -0.038 0.000 1.064 323 N HN 0.254 nan 8.380 nan 0.000 0.518 324 D N 0.922 121.322 120.400 0.000 0.000 2.697 324 D HA -0.244 4.397 4.640 0.001 0.000 0.235 324 D C -0.988 175.320 176.300 0.012 0.000 1.167 324 D CA 0.762 54.771 54.000 0.016 0.000 0.656 324 D CB -1.309 39.488 40.800 -0.006 0.000 1.025 324 D HN 0.531 nan 8.370 nan 0.000 0.419 325 D N -0.485 119.929 120.400 0.024 0.000 2.493 325 D HA 0.370 5.011 4.640 0.001 0.000 0.240 325 D C 1.666 177.979 176.300 0.021 0.000 1.142 325 D CA 1.760 55.774 54.000 0.023 0.000 0.872 325 D CB 0.194 41.016 40.800 0.036 0.000 1.173 325 D HN 0.503 nan 8.370 nan 0.000 0.467 326 G N 2.560 111.369 108.800 0.014 0.000 2.166 326 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 326 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 326 G C 1.060 175.963 174.900 0.006 0.000 0.986 326 G CA 0.514 45.621 45.100 0.011 0.000 0.683 326 G HN 1.640 nan 8.290 nan 0.000 0.527 327 G N -1.177 107.624 108.800 0.001 0.000 2.203 327 G HA2 0.089 4.050 3.960 0.001 0.000 0.263 327 G HA3 0.089 4.050 3.960 0.001 0.000 0.263 327 G C 0.684 175.579 174.900 -0.008 0.000 1.012 327 G CA 1.622 46.718 45.100 -0.007 0.000 0.749 327 G HN 2.449 nan 8.290 nan 0.000 0.512 328 S N -1.545 114.156 115.700 0.002 0.000 2.801 328 S HA 0.458 4.929 4.470 0.001 0.000 0.236 328 S C -0.451 174.159 174.600 0.016 0.000 0.852 328 S CA -0.347 57.853 58.200 0.001 0.000 1.089 328 S CB 0.498 63.702 63.200 0.006 0.000 1.376 328 S HN 0.418 nan 8.310 nan 0.000 0.470 329 E N 1.032 121.247 120.200 0.025 0.000 2.149 329 E HA 0.350 4.701 4.350 0.001 0.000 0.255 329 E C -0.957 175.684 176.600 0.067 0.000 0.888 329 E CA -0.487 55.949 56.400 0.060 0.000 0.742 329 E CB 1.201 30.956 29.700 0.091 0.000 1.164 329 E HN 0.178 nan 8.360 nan 0.000 0.422 330 D N 0.985 121.391 120.400 0.011 0.000 2.469 330 D HA 0.112 4.753 4.640 0.001 0.000 0.213 330 D C -0.016 176.259 176.300 -0.041 0.000 1.135 330 D CA 0.093 54.051 54.000 -0.070 0.000 0.834 330 D CB 0.452 41.145 40.800 -0.178 0.000 1.009 330 D HN 0.259 nan 8.370 nan 0.000 0.507 331 c N -0.042 118.553 118.600 -0.008 0.000 2.451 331 c HA 0.756 5.327 4.570 0.001 0.000 0.391 331 c C 0.046 174.246 174.090 0.184 0.000 1.286 331 c CA -0.634 55.643 56.329 -0.088 0.000 1.935 331 c CB 2.025 44.317 42.510 -0.364 0.000 2.188 331 c HN -0.089 nan 8.230 nan 0.000 0.523 332 V N 1.446 121.450 119.914 0.151 0.000 2.638 332 V HA 0.449 4.570 4.120 0.001 0.000 0.306 332 V C -0.516 175.579 176.094 0.003 0.000 1.052 332 V CA -0.444 61.877 62.300 0.034 0.000 0.885 332 V CB 1.657 33.340 31.823 -0.234 0.000 0.999 332 V HN 0.988 nan 8.190 nan 0.000 0.424 333 E N 4.646 124.753 120.200 -0.155 0.000 2.207 333 E HA 0.732 5.083 4.350 0.001 0.000 0.270 333 E C -1.023 175.268 176.600 -0.515 0.000 0.927 333 E CA -0.797 55.408 56.400 -0.325 0.000 0.799 333 E CB 3.109 32.594 29.700 -0.358 0.000 1.172 333 E HN 0.630 nan 8.360 nan 0.000 0.404 334 I N 3.194 123.494 120.570 -0.449 0.000 2.354 334 I HA 0.322 4.493 4.170 0.001 0.000 0.292 334 I C -1.112 174.885 176.117 -0.200 0.000 0.989 334 I CA -0.884 60.210 61.300 -0.344 0.000 1.188 334 I CB 0.406 38.251 38.000 -0.257 0.000 1.342 334 I HN 0.514 nan 8.210 nan 0.000 0.457 335 F N 3.807 123.772 119.950 0.024 0.000 2.368 335 F HA 0.230 4.758 4.527 0.002 0.000 0.308 335 F C 2.075 177.876 175.800 0.002 0.000 1.198 335 F CA -0.547 57.457 58.000 0.007 0.000 1.130 335 F CB 0.477 39.495 39.000 0.031 0.000 1.300 335 F HN 0.572 nan 8.300 nan 0.000 0.537 336 T N -2.325 112.365 114.554 0.227 0.000 2.929 336 T HA -0.191 4.160 4.350 0.001 0.000 0.271 336 T C 1.134 175.893 174.700 0.098 0.000 1.085 336 T CA 1.284 63.448 62.100 0.106 0.000 1.125 336 T CB -0.668 68.233 68.868 0.054 0.000 0.874 336 T HN 0.557 nan 8.240 nan 0.000 0.494 337 N N 1.557 120.338 118.700 0.135 0.000 2.461 337 N HA 0.207 4.947 4.740 0.001 0.000 0.188 337 N C 1.559 177.147 175.510 0.129 0.000 1.134 337 N CA 0.666 53.781 53.050 0.109 0.000 0.878 337 N CB -0.607 37.934 38.487 0.089 0.000 0.972 337 N HN 0.631 nan 8.380 nan 0.000 0.456 338 G N -0.648 108.249 108.800 0.160 0.000 2.205 338 G HA2 -0.288 3.673 3.960 0.001 0.000 0.261 338 G HA3 -0.288 3.673 3.960 0.001 0.000 0.261 338 G C -0.049 174.971 174.900 0.201 0.000 0.980 338 G CA 0.293 45.486 45.100 0.155 0.000 0.632 338 G HN 0.388 nan 8.290 nan 0.000 0.533 339 K N -0.349 120.187 120.400 0.226 0.000 2.126 339 K HA 0.434 4.755 4.320 0.001 0.000 0.257 339 K C -0.040 176.704 176.600 0.241 0.000 1.007 339 K CA -0.360 56.043 56.287 0.192 0.000 0.928 339 K CB 0.664 33.316 32.500 0.252 0.000 1.013 339 K HN 0.200 nan 8.250 nan 0.000 0.473 340 W N 0.615 121.794 121.300 -0.201 0.000 2.516 340 W HA 0.340 5.001 4.660 0.003 0.000 0.343 340 W C 0.341 176.782 176.519 -0.131 0.000 1.094 340 W CA -0.780 56.349 57.345 -0.360 0.000 1.250 340 W CB 0.181 29.252 29.460 -0.649 0.000 1.308 340 W HN 0.519 nan 8.180 nan 0.000 0.588 341 N N 1.525 120.232 118.700 0.013 0.000 2.336 341 N HA 0.150 4.891 4.740 0.001 0.000 0.290 341 N C -1.400 174.228 175.510 0.197 0.000 1.058 341 N CA -0.504 52.639 53.050 0.155 0.000 0.865 341 N CB 1.238 39.724 38.487 -0.002 0.000 1.581 341 N HN 0.342 nan 8.380 nan 0.000 0.480 342 D N 1.570 122.127 120.400 0.262 0.000 2.382 342 D HA 0.353 4.994 4.640 0.001 0.000 0.245 342 D C -0.286 176.109 176.300 0.158 0.000 1.120 342 D CA 0.120 54.245 54.000 0.210 0.000 0.890 342 D CB 1.103 42.032 40.800 0.215 0.000 1.201 342 D HN 0.446 nan 8.370 nan 0.000 0.433 343 R N 0.324 120.928 120.500 0.173 0.000 2.707 343 R HA 0.629 4.970 4.340 0.001 0.000 0.272 343 R C -1.314 175.089 176.300 0.172 0.000 1.011 343 R CA -0.687 55.509 56.100 0.160 0.000 0.893 343 R CB 1.780 32.170 30.300 0.151 0.000 1.233 343 R HN 0.579 nan 8.270 nan 0.000 0.464 344 A N 1.735 124.640 122.820 0.143 0.000 2.548 344 A HA 0.076 4.397 4.320 0.001 0.000 0.247 344 A C 0.988 178.677 177.584 0.176 0.000 1.067 344 A CA 0.062 52.169 52.037 0.118 0.000 0.757 344 A CB -0.348 18.710 19.000 0.097 0.000 0.996 344 A HN 0.965 nan 8.150 nan 0.000 0.504 345 c N 2.451 121.087 118.600 0.060 0.000 2.419 345 c HA -0.048 4.523 4.570 0.001 0.000 0.283 345 c C 2.633 176.798 174.090 0.124 0.000 1.373 345 c CA 1.001 57.316 56.329 -0.024 0.000 1.781 345 c CB -1.456 40.942 42.510 -0.185 0.000 1.886 345 c HN 1.005 nan 8.230 nan 0.000 0.520 346 G N 0.278 109.158 108.800 0.133 0.000 2.484 346 G HA2 -0.057 3.904 3.960 0.001 0.000 0.218 346 G HA3 -0.057 3.904 3.960 0.001 0.000 0.218 346 G C 0.661 175.680 174.900 0.199 0.000 1.130 346 G CA 0.350 45.535 45.100 0.142 0.000 0.784 346 G HN 0.487 nan 8.290 nan 0.000 0.543 347 E N 0.542 120.900 120.200 0.264 0.000 2.408 347 E HA 0.222 4.573 4.350 0.001 0.000 0.259 347 E C -0.121 176.662 176.600 0.306 0.000 1.110 347 E CA 0.191 56.729 56.400 0.231 0.000 0.929 347 E CB 0.741 30.546 29.700 0.174 0.000 0.971 347 E HN 0.208 nan 8.360 nan 0.000 0.438 348 K N 2.298 122.792 120.400 0.157 0.000 2.213 348 K HA 0.389 4.710 4.320 0.001 0.000 0.270 348 K C 0.108 176.685 176.600 -0.038 0.000 1.002 348 K CA -0.653 55.723 56.287 0.147 0.000 0.868 348 K CB 1.267 33.836 32.500 0.114 0.000 1.093 348 K HN 0.115 nan 8.250 nan 0.000 0.454 349 R N 1.572 121.993 120.500 -0.133 0.000 2.867 349 R HA 0.350 4.691 4.340 0.001 0.000 0.268 349 R C -0.792 175.438 176.300 -0.118 0.000 1.014 349 R CA -1.377 54.514 56.100 -0.349 0.000 0.946 349 R CB 0.896 30.559 30.300 -1.061 0.000 1.208 349 R HN 0.435 nan 8.270 nan 0.000 0.477 350 L N 1.384 122.534 121.223 -0.122 0.000 2.540 350 L HA 0.030 4.371 4.340 0.001 0.000 0.276 350 L C -0.523 176.314 176.870 -0.055 0.000 1.212 350 L CA 0.410 55.206 54.840 -0.073 0.000 0.893 350 L CB 0.506 42.511 42.059 -0.089 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.523 126.386 119.914 -0.086 0.000 2.408 351 V HA 0.338 4.459 4.120 0.001 0.000 0.267 351 V C -0.120 175.901 176.094 -0.121 0.000 1.047 351 V CA -0.387 61.861 62.300 -0.086 0.000 0.937 351 V CB 1.061 32.787 31.823 -0.162 0.000 0.999 351 V HN 0.537 nan 8.190 nan 0.000 0.472 352 V N 4.797 124.673 119.914 -0.063 0.000 2.525 352 V HA 0.399 4.520 4.120 0.001 0.000 0.299 352 V C -0.173 175.913 176.094 -0.014 0.000 1.034 352 V CA -0.486 61.788 62.300 -0.043 0.000 0.863 352 V CB 1.730 33.505 31.823 -0.080 0.000 0.999 352 V HN 0.947 nan 8.190 nan 0.000 0.423 353 c N 3.791 122.391 118.600 0.000 0.000 2.399 353 c HA 0.767 5.338 4.570 0.001 0.000 0.348 353 c C 0.241 174.244 174.090 -0.146 0.000 1.183 353 c CA -0.704 55.533 56.329 -0.154 0.000 2.023 353 c CB 1.241 43.572 42.510 -0.298 0.000 2.361 353 c HN 1.009 nan 8.230 nan 0.000 0.521 354 E N 0.678 120.665 120.200 -0.355 0.000 2.227 354 E HA 0.789 5.140 4.350 0.001 0.000 0.268 354 E C -1.631 174.543 176.600 -0.710 0.000 0.907 354 E CA -0.319 55.875 56.400 -0.344 0.000 0.786 354 E CB 1.357 30.927 29.700 -0.216 0.000 1.191 354 E HN 0.524 nan 8.360 nan 0.000 0.411 355 F N 0.000 119.891 119.950 -0.098 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574