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_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.598 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 L N 2.866 124.087 121.223 -0.004 0.000 2.017 207 L HA 0.276 4.617 4.340 0.002 0.000 0.208 207 L C 2.657 179.525 176.870 -0.003 0.000 1.073 207 L CA 2.469 57.306 54.840 -0.004 0.000 0.745 207 L CB -0.689 41.368 42.059 -0.004 0.000 0.894 207 L HN 0.556 nan 8.230 nan 0.000 0.432 208 R N -1.034 119.464 120.500 -0.003 0.000 2.096 208 R HA -0.211 4.130 4.340 0.002 0.000 0.235 208 R C 2.348 178.646 176.300 -0.002 0.000 1.127 208 R CA 1.716 57.814 56.100 -0.002 0.000 0.968 208 R CB -0.354 29.945 30.300 -0.002 0.000 0.861 208 R HN 0.575 nan 8.270 nan 0.000 0.440 209 Q N 0.130 119.929 119.800 -0.003 0.000 2.124 209 Q HA -0.200 4.142 4.340 0.002 0.000 0.202 209 Q C 1.853 177.851 176.000 -0.004 0.000 0.977 209 Q CA 1.666 57.467 55.803 -0.004 0.000 0.850 209 Q CB 0.137 28.872 28.738 -0.004 0.000 0.901 209 Q HN 0.547 nan 8.270 nan 0.000 0.429 210 Q N -0.855 118.942 119.800 -0.005 0.000 2.269 210 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 210 Q C 2.085 178.082 176.000 -0.005 0.000 0.946 210 Q CA 0.725 56.525 55.803 -0.006 0.000 0.877 210 Q CB 0.461 29.196 28.738 -0.006 0.000 0.963 210 Q HN 0.241 nan 8.270 nan 0.000 0.472 211 V N 1.133 121.044 119.914 -0.004 0.000 2.453 211 V HA -0.234 3.887 4.120 0.002 0.000 0.247 211 V C 2.102 178.195 176.094 -0.001 0.000 1.048 211 V CA 1.884 64.183 62.300 -0.003 0.000 1.049 211 V CB -0.321 31.500 31.823 -0.002 0.000 0.672 211 V HN 0.377 nan 8.190 nan 0.000 0.457 212 E N 0.153 120.352 120.200 -0.001 0.000 2.110 212 E HA -0.198 4.153 4.350 0.002 0.000 0.193 212 E C 2.191 178.792 176.600 0.000 0.000 0.988 212 E CA 1.291 57.691 56.400 0.001 0.000 0.804 212 E CB -0.182 29.518 29.700 -0.000 0.000 0.745 212 E HN 0.586 nan 8.360 nan 0.000 0.458 213 A N 0.689 123.508 122.820 -0.003 0.000 1.872 213 A HA -0.116 4.205 4.320 0.002 0.000 0.214 213 A C 2.089 179.671 177.584 -0.003 0.000 1.187 213 A CA 1.014 53.048 52.037 -0.005 0.000 0.614 213 A CB -0.597 18.397 19.000 -0.009 0.000 0.826 213 A HN 0.365 nan 8.150 nan 0.000 0.442 214 L N -0.059 121.162 121.223 -0.003 0.000 2.083 214 L HA -0.193 4.148 4.340 0.002 0.000 0.209 214 L C 2.429 179.302 176.870 0.005 0.000 1.083 214 L CA 2.199 57.038 54.840 -0.001 0.000 0.752 214 L CB -0.695 41.362 42.059 -0.004 0.000 0.899 214 L HN 0.502 nan 8.230 nan 0.000 0.433 215 Q N -0.908 118.896 119.800 0.006 0.000 2.084 215 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 215 Q C 2.091 178.103 176.000 0.020 0.000 0.978 215 Q CA 1.456 57.266 55.803 0.011 0.000 0.844 215 Q CB -0.554 28.189 28.738 0.009 0.000 0.898 215 Q HN 0.690 nan 8.270 nan 0.000 0.426 216 G N 0.335 109.146 108.800 0.019 0.000 2.422 216 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 216 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 216 G C 1.196 176.126 174.900 0.051 0.000 1.146 216 G CA 0.546 45.664 45.100 0.030 0.000 0.769 216 G HN 0.295 nan 8.290 nan 0.000 0.547 217 Q N -0.346 119.474 119.800 0.034 0.000 2.046 217 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 217 Q C 2.872 178.921 176.000 0.081 0.000 0.975 217 Q CA 1.346 57.177 55.803 0.047 0.000 0.836 217 Q CB -0.194 28.552 28.738 0.014 0.000 0.896 217 Q HN 0.385 nan 8.270 nan 0.000 0.428 218 V N 1.014 120.956 119.914 0.046 0.000 2.358 218 V HA -0.255 3.866 4.120 0.002 0.000 0.246 218 V C 2.202 178.324 176.094 0.046 0.000 1.047 218 V CA 1.529 63.849 62.300 0.034 0.000 1.035 218 V CB -0.493 31.337 31.823 0.012 0.000 0.658 218 V HN 0.348 nan 8.190 nan 0.000 0.452 219 Q N -0.347 119.485 119.800 0.054 0.000 2.084 219 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 219 Q C 2.136 178.176 176.000 0.066 0.000 0.978 219 Q CA 2.214 58.048 55.803 0.051 0.000 0.844 219 Q CB -0.809 27.956 28.738 0.046 0.000 0.898 219 Q HN 0.889 nan 8.270 nan 0.000 0.426 220 H N 0.459 119.539 119.070 0.016 0.000 2.321 220 H HA -0.036 4.521 4.556 0.001 0.000 0.300 220 H C 1.977 177.325 175.328 0.034 0.000 1.087 220 H CA 1.528 57.589 56.048 0.021 0.000 1.319 220 H CB -0.205 29.565 29.762 0.013 0.000 1.379 220 H HN 0.127 nan 8.280 nan 0.000 0.501 221 L N 0.150 121.400 121.223 0.045 0.000 2.046 221 L HA -0.215 4.126 4.340 0.002 0.000 0.208 221 L C 2.710 179.583 176.870 0.005 0.000 1.077 221 L CA 1.591 56.431 54.840 -0.000 0.000 0.747 221 L CB -0.437 41.644 42.059 0.037 0.000 0.896 221 L HN 0.491 nan 8.230 nan 0.000 0.432 222 Q N -0.593 119.221 119.800 0.023 0.000 2.096 222 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 222 Q C 2.380 178.420 176.000 0.066 0.000 0.982 222 Q CA 1.694 57.540 55.803 0.072 0.000 0.850 222 Q CB -0.260 28.508 28.738 0.050 0.000 0.901 222 Q HN 0.590 nan 8.270 nan 0.000 0.422 223 A N 1.051 123.861 122.820 -0.016 0.000 1.873 223 A HA -0.052 4.269 4.320 0.002 0.000 0.215 223 A C 2.303 179.847 177.584 -0.066 0.000 1.186 223 A CA 1.489 53.500 52.037 -0.043 0.000 0.616 223 A CB -0.711 18.250 19.000 -0.065 0.000 0.823 223 A HN 0.385 nan 8.150 nan 0.000 0.442 224 A N -1.318 121.405 122.820 -0.161 0.000 1.930 224 A HA -0.006 4.315 4.320 0.002 0.000 0.217 224 A C 2.029 179.642 177.584 0.049 0.000 1.175 224 A CA 1.570 53.534 52.037 -0.123 0.000 0.627 224 A CB -0.677 18.161 19.000 -0.269 0.000 0.815 224 A HN 0.644 nan 8.150 nan 0.000 0.443 225 F N 0.816 120.736 119.950 -0.050 0.000 2.146 225 F HA -0.103 4.425 4.527 0.001 0.000 0.298 225 F C 2.675 178.545 175.800 0.117 0.000 1.096 225 F CA 1.603 59.627 58.000 0.039 0.000 1.275 225 F CB -0.533 38.468 39.000 0.001 0.000 1.008 225 F HN 0.233 nan 8.300 nan 0.000 0.480 226 S N -0.375 115.307 115.700 -0.030 0.000 2.368 226 S HA -0.278 4.193 4.470 0.002 0.000 0.225 226 S C 2.188 176.702 174.600 -0.143 0.000 1.030 226 S CA 1.603 59.724 58.200 -0.131 0.000 0.999 226 S CB -0.617 62.570 63.200 -0.022 0.000 0.844 226 S HN 0.694 nan 8.310 nan 0.000 0.459 227 Q N -0.804 118.953 119.800 -0.071 0.000 2.050 227 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 227 Q C 2.022 177.985 176.000 -0.062 0.000 0.980 227 Q CA 1.966 57.734 55.803 -0.057 0.000 0.840 227 Q CB -0.458 28.265 28.738 -0.024 0.000 0.898 227 Q HN 0.839 nan 8.270 nan 0.000 0.424 228 Y N 0.958 121.158 120.300 -0.167 0.000 2.224 228 Y HA -0.176 4.374 4.550 0.001 0.000 0.289 228 Y C 1.783 177.550 175.900 -0.222 0.000 1.146 228 Y CA 1.770 59.775 58.100 -0.158 0.000 1.182 228 Y CB 0.000 38.391 38.460 -0.116 0.000 0.983 228 Y HN -0.004 nan 8.280 nan 0.000 0.524 229 K N 0.502 120.587 120.400 -0.525 0.000 2.063 229 K HA -0.178 4.143 4.320 0.002 0.000 0.208 229 K C 2.059 178.427 176.600 -0.386 0.000 1.048 229 K CA 1.924 57.857 56.287 -0.589 0.000 0.928 229 K CB -0.146 32.058 32.500 -0.494 0.000 0.713 229 K HN 0.372 nan 8.250 nan 0.000 0.442 230 K N 0.559 120.803 120.400 -0.259 0.000 2.057 230 K HA -0.099 4.222 4.320 0.002 0.000 0.207 230 K C 2.133 178.658 176.600 -0.125 0.000 1.049 230 K CA 1.169 57.363 56.287 -0.155 0.000 0.931 230 K CB -0.155 32.272 32.500 -0.122 0.000 0.714 230 K HN -0.052 nan 8.250 nan 0.000 0.440 231 V N 1.739 121.553 119.914 -0.167 0.000 2.295 231 V HA -0.253 3.868 4.120 0.002 0.000 0.246 231 V C 2.425 178.448 176.094 -0.118 0.000 1.049 231 V CA 2.142 64.383 62.300 -0.097 0.000 1.024 231 V CB -0.464 31.304 31.823 -0.092 0.000 0.648 231 V HN 0.365 nan 8.190 nan 0.000 0.447 232 E N 0.792 120.788 120.200 -0.340 0.000 2.058 232 E HA -0.215 4.136 4.350 0.002 0.000 0.194 232 E C 1.960 178.464 176.600 -0.160 0.000 0.997 232 E CA 1.739 57.947 56.400 -0.320 0.000 0.801 232 E CB -0.545 28.813 29.700 -0.570 0.000 0.746 232 E HN 0.568 nan 8.360 nan 0.000 0.450 233 L N -0.389 120.754 121.223 -0.133 0.000 2.275 233 L HA 0.012 4.353 4.340 0.002 0.000 0.215 233 L C 0.809 177.694 176.870 0.026 0.000 1.119 233 L CA -0.104 54.706 54.840 -0.050 0.000 0.790 233 L CB -0.283 41.751 42.059 -0.040 0.000 0.919 233 L HN 0.111 nan 8.230 nan 0.000 0.443 234 F N 3.254 123.147 119.950 -0.095 0.000 2.445 234 F HA 0.251 4.779 4.527 0.001 0.000 0.359 234 F C -1.499 174.270 175.800 -0.052 0.000 1.101 234 F CA -2.430 55.532 58.000 -0.064 0.000 1.177 234 F CB 0.721 39.683 39.000 -0.064 0.000 1.110 234 F HN -0.156 nan 8.300 nan 0.000 0.522 235 P HA 0.177 nan 4.420 nan 0.000 0.282 235 P C -0.390 176.752 177.300 -0.264 0.000 1.373 235 P CA 0.258 62.950 63.100 -0.680 0.000 1.001 235 P CB 0.458 31.581 31.700 -0.961 0.000 1.489 236 N N 0.070 118.662 118.700 -0.180 0.000 2.205 236 N HA 0.158 4.899 4.740 0.002 0.000 0.201 236 N C 0.869 176.361 175.510 -0.030 0.000 1.128 236 N CA 0.320 53.310 53.050 -0.099 0.000 0.867 236 N CB 1.148 39.576 38.487 -0.099 0.000 0.996 236 N HN 0.168 nan 8.380 nan 0.000 0.503 237 G N -0.270 108.523 108.800 -0.012 0.000 2.537 237 G HA2 0.601 4.562 3.960 0.002 0.000 0.308 237 G HA3 0.601 4.562 3.960 0.002 0.000 0.308 237 G C -1.024 173.916 174.900 0.066 0.000 1.237 237 G CA -0.202 44.923 45.100 0.042 0.000 0.968 237 G HN -0.159 nan 8.290 nan 0.000 0.481 238 Q N -0.029 119.842 119.800 0.118 0.000 2.263 238 Q HA 0.397 4.738 4.340 0.002 0.000 0.262 238 Q C -1.108 174.959 176.000 0.112 0.000 0.984 238 Q CA -0.547 55.334 55.803 0.131 0.000 0.813 238 Q CB 2.027 30.883 28.738 0.196 0.000 1.299 238 Q HN 0.532 nan 8.270 nan 0.000 0.428 239 S N 1.528 117.259 115.700 0.052 0.000 2.457 239 S HA 0.656 5.127 4.470 0.002 0.000 0.289 239 S C -0.942 173.668 174.600 0.016 0.000 1.163 239 S CA -0.471 57.734 58.200 0.008 0.000 1.078 239 S CB 0.894 64.089 63.200 -0.009 0.000 0.987 239 S HN 0.397 nan 8.310 nan 0.000 0.482 240 V N 6.468 126.370 119.914 -0.019 0.000 2.567 240 V HA 0.679 4.800 4.120 0.002 0.000 0.298 240 V C 0.685 176.755 176.094 -0.041 0.000 1.047 240 V CA 0.711 63.008 62.300 -0.004 0.000 0.880 240 V CB 0.491 32.348 31.823 0.056 0.000 1.009 240 V HN 1.373 nan 8.190 nan 0.000 0.429 241 G N 6.148 114.933 108.800 -0.024 0.000 2.622 241 G HA2 -0.313 3.648 3.960 0.002 0.000 0.307 241 G HA3 -0.313 3.648 3.960 0.002 0.000 0.307 241 G C 0.470 175.349 174.900 -0.034 0.000 1.226 241 G CA 0.935 46.018 45.100 -0.029 0.000 0.997 241 G HN 0.885 nan 8.290 nan 0.000 0.551 242 E N 0.876 121.048 120.200 -0.046 0.000 2.463 242 E HA 0.205 4.556 4.350 0.002 0.000 0.193 242 E C 0.898 177.457 176.600 -0.068 0.000 1.041 242 E CA 0.101 56.477 56.400 -0.039 0.000 0.879 242 E CB 0.391 30.073 29.700 -0.031 0.000 0.997 242 E HN 0.414 nan 8.360 nan 0.000 0.478 243 K N 1.421 121.747 120.400 -0.123 0.000 2.156 243 K HA 0.455 4.777 4.320 0.002 0.000 0.254 243 K C -0.975 175.479 176.600 -0.244 0.000 0.950 243 K CA -0.462 55.691 56.287 -0.223 0.000 0.849 243 K CB 1.015 33.298 32.500 -0.362 0.000 1.100 243 K HN -0.095 nan 8.250 nan 0.000 0.434 244 I N 4.083 124.517 120.570 -0.227 0.000 2.447 244 I HA 0.284 4.455 4.170 0.002 0.000 0.287 244 I C -1.014 175.010 176.117 -0.156 0.000 1.023 244 I CA -0.864 60.357 61.300 -0.132 0.000 1.083 244 I CB 1.194 39.212 38.000 0.031 0.000 1.245 244 I HN 0.468 nan 8.210 nan 0.000 0.434 245 F N 5.236 125.231 119.950 0.075 0.000 2.394 245 F HA 0.520 5.048 4.527 0.002 0.000 0.340 245 F C 0.364 176.217 175.800 0.089 0.000 1.105 245 F CA -0.503 57.533 58.000 0.060 0.000 1.124 245 F CB 1.065 40.072 39.000 0.011 0.000 1.145 245 F HN 0.299 nan 8.300 nan 0.000 0.505 246 K N 1.272 121.862 120.400 0.318 0.000 2.513 246 K HA 0.348 4.669 4.320 0.002 0.000 0.251 246 K C -0.882 175.787 176.600 0.115 0.000 0.939 246 K CA -0.517 55.888 56.287 0.197 0.000 0.793 246 K CB 1.880 34.501 32.500 0.202 0.000 1.241 246 K HN 0.682 nan 8.250 nan 0.000 0.431 247 T N 1.925 116.491 114.554 0.021 0.000 2.889 247 T HA 0.396 4.748 4.350 0.002 0.000 0.291 247 T C 0.994 175.615 174.700 -0.131 0.000 0.995 247 T CA 0.036 62.096 62.100 -0.067 0.000 1.092 247 T CB 1.209 70.023 68.868 -0.090 0.000 0.954 247 T HN 0.660 nan 8.240 nan 0.000 0.506 248 A N 2.759 125.411 122.820 -0.280 0.000 2.119 248 A HA 0.413 4.734 4.320 0.002 0.000 0.216 248 A C 1.877 179.184 177.584 -0.461 0.000 1.152 248 A CA 0.940 52.688 52.037 -0.481 0.000 0.708 248 A CB -0.927 17.474 19.000 -0.998 0.000 0.805 248 A HN 1.862 nan 8.150 nan 0.000 0.460 249 G N -1.850 106.757 108.800 -0.321 0.000 2.148 249 G HA2 -0.249 3.712 3.960 0.002 0.000 0.254 249 G HA3 -0.249 3.712 3.960 0.002 0.000 0.254 249 G C 0.038 174.931 174.900 -0.011 0.000 0.981 249 G CA 0.647 45.671 45.100 -0.127 0.000 0.670 249 G HN 1.413 nan 8.290 nan 0.000 0.528 250 F N -1.497 118.455 119.950 0.003 0.000 2.664 250 F HA 0.837 5.365 4.527 0.001 0.000 0.317 250 F C -0.067 175.740 175.800 0.012 0.000 1.108 250 F CA -1.674 56.330 58.000 0.006 0.000 0.957 250 F CB 1.096 40.102 39.000 0.009 0.000 1.365 250 F HN 0.602 nan 8.300 nan 0.000 0.475 251 V N 0.037 120.152 119.914 0.335 0.000 2.612 251 V HA 0.832 4.954 4.120 0.002 0.000 0.301 251 V C -0.807 175.462 176.094 0.292 0.000 1.046 251 V CA -0.633 61.797 62.300 0.216 0.000 0.946 251 V CB 1.470 33.358 31.823 0.108 0.000 1.003 251 V HN 0.855 nan 8.190 nan 0.000 0.459 252 K N 3.166 123.720 120.400 0.257 0.000 2.536 252 K HA 0.634 4.955 4.320 0.002 0.000 0.269 252 K C -3.041 173.743 176.600 0.307 0.000 0.965 252 K CA -1.992 54.444 56.287 0.248 0.000 0.860 252 K CB 2.437 35.084 32.500 0.246 0.000 1.423 252 K HN 0.436 nan 8.250 nan 0.000 0.438 253 P HA 0.146 nan 4.420 nan 0.000 0.272 253 P C 0.619 178.024 177.300 0.176 0.000 1.240 253 P CA -0.384 62.896 63.100 0.300 0.000 0.791 253 P CB 0.349 32.152 31.700 0.172 0.000 0.978 254 F N 1.158 120.962 119.950 -0.244 0.000 2.065 254 F HA -0.267 4.261 4.527 0.002 0.000 0.298 254 F C 2.006 177.659 175.800 -0.244 0.000 1.112 254 F CA 2.383 60.015 58.000 -0.613 0.000 1.212 254 F CB -1.147 37.315 39.000 -0.896 0.000 0.975 254 F HN 0.189 nan 8.300 nan 0.000 0.476 255 T N -0.021 114.490 114.554 -0.071 0.000 2.720 255 T HA -0.204 4.148 4.350 0.002 0.000 0.268 255 T C 1.601 176.199 174.700 -0.169 0.000 1.037 255 T CA 1.852 63.879 62.100 -0.122 0.000 1.144 255 T CB -0.302 68.585 68.868 0.033 0.000 0.864 255 T HN 0.262 nan 8.240 nan 0.000 0.444 256 E N 1.179 121.331 120.200 -0.080 0.000 2.072 256 E HA 0.109 4.460 4.350 0.002 0.000 0.190 256 E C 2.439 179.009 176.600 -0.050 0.000 0.982 256 E CA 1.004 57.386 56.400 -0.031 0.000 0.803 256 E CB -0.545 29.176 29.700 0.034 0.000 0.755 256 E HN 0.460 nan 8.360 nan 0.000 0.453 257 A N 0.873 123.648 122.820 -0.075 0.000 1.883 257 A HA -0.335 3.986 4.320 0.002 0.000 0.217 257 A C 2.205 179.662 177.584 -0.213 0.000 1.186 257 A CA 2.023 54.008 52.037 -0.087 0.000 0.624 257 A CB -0.706 18.274 19.000 -0.032 0.000 0.822 257 A HN 0.310 nan 8.150 nan 0.000 0.444 258 Q N -1.073 118.461 119.800 -0.443 0.000 2.084 258 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 258 Q C 1.991 177.856 176.000 -0.224 0.000 0.978 258 Q CA 1.741 57.273 55.803 -0.451 0.000 0.844 258 Q CB -0.229 28.070 28.738 -0.731 0.000 0.898 258 Q HN 0.538 nan 8.270 nan 0.000 0.426 259 L N 0.464 121.587 121.223 -0.165 0.000 2.056 259 L HA -0.133 4.208 4.340 0.002 0.000 0.207 259 L C 2.067 178.914 176.870 -0.037 0.000 1.078 259 L CA 1.441 56.234 54.840 -0.079 0.000 0.749 259 L CB -0.453 41.577 42.059 -0.050 0.000 0.901 259 L HN 0.302 nan 8.230 nan 0.000 0.433 260 L N -1.452 119.759 121.223 -0.019 0.000 2.013 260 L HA -0.339 4.002 4.340 0.002 0.000 0.212 260 L C 2.595 179.478 176.870 0.022 0.000 1.073 260 L CA 1.769 56.628 54.840 0.032 0.000 0.753 260 L CB -0.719 41.386 42.059 0.076 0.000 0.890 260 L HN 0.407 nan 8.230 nan 0.000 0.432 261 c N -0.926 117.652 118.600 -0.037 0.000 2.453 261 c HA -0.148 4.423 4.570 0.002 0.000 0.277 261 c C 3.066 177.122 174.090 -0.057 0.000 1.262 261 c CA 1.335 57.620 56.329 -0.073 0.000 1.718 261 c CB -1.206 41.209 42.510 -0.158 0.000 2.031 261 c HN 0.683 nan 8.230 nan 0.000 0.480 262 T N -0.874 113.645 114.554 -0.057 0.000 2.821 262 T HA -0.184 4.167 4.350 0.002 0.000 0.267 262 T C 1.684 176.389 174.700 0.009 0.000 1.046 262 T CA 1.255 63.335 62.100 -0.034 0.000 1.139 262 T CB -0.383 68.461 68.868 -0.040 0.000 0.871 262 T HN 0.470 nan 8.240 nan 0.000 0.454 263 Q N 1.397 121.208 119.800 0.018 0.000 2.167 263 Q HA 0.164 4.505 4.340 0.002 0.000 0.202 263 Q C 2.587 178.630 176.000 0.071 0.000 0.970 263 Q CA 1.500 57.326 55.803 0.038 0.000 0.855 263 Q CB -0.763 27.996 28.738 0.035 0.000 0.911 263 Q HN 0.756 nan 8.270 nan 0.000 0.438 264 A N -0.056 122.828 122.820 0.108 0.000 2.239 264 A HA 0.252 4.573 4.320 0.002 0.000 0.209 264 A C 1.458 179.198 177.584 0.260 0.000 1.171 264 A CA 1.055 53.208 52.037 0.192 0.000 0.768 264 A CB -0.376 18.807 19.000 0.305 0.000 0.790 264 A HN 0.444 nan 8.150 nan 0.000 0.478 265 G N -2.756 106.144 108.800 0.166 0.000 2.132 265 G HA2 0.027 3.988 3.960 0.002 0.000 0.234 265 G HA3 0.027 3.988 3.960 0.002 0.000 0.234 265 G C 0.666 175.657 174.900 0.152 0.000 0.989 265 G CA 0.459 45.653 45.100 0.157 0.000 0.676 265 G HN 1.437 nan 8.290 nan 0.000 0.522 266 G N -0.999 107.804 108.800 0.006 0.000 3.252 266 G HA2 0.887 4.848 3.960 0.002 0.000 0.181 266 G HA3 0.887 4.848 3.960 0.002 0.000 0.181 266 G C -0.366 174.380 174.900 -0.257 0.000 1.187 266 G CA 0.438 45.342 45.100 -0.326 0.000 0.886 266 G HN 1.263 nan 8.290 nan 0.000 0.615 267 Q N -1.400 118.196 119.800 -0.341 0.000 2.590 267 Q HA 0.578 4.919 4.340 0.002 0.000 0.295 267 Q C -1.257 174.627 176.000 -0.194 0.000 0.973 267 Q CA -0.924 54.761 55.803 -0.198 0.000 0.768 267 Q CB 1.450 30.122 28.738 -0.111 0.000 1.479 267 Q HN 0.399 nan 8.270 nan 0.000 0.419 268 L N 1.594 122.745 121.223 -0.120 0.000 2.506 268 L HA 0.269 4.610 4.340 0.002 0.000 0.281 268 L C 0.476 177.346 176.870 0.000 0.000 1.228 268 L CA 0.091 54.888 54.840 -0.071 0.000 0.850 268 L CB 0.436 42.461 42.059 -0.056 0.000 1.110 268 L HN 0.884 nan 8.230 nan 0.000 0.496 269 A N 2.688 125.536 122.820 0.046 0.000 2.591 269 A HA 0.115 4.436 4.320 0.002 0.000 0.244 269 A C 0.340 178.002 177.584 0.129 0.000 1.031 269 A CA 0.309 52.449 52.037 0.171 0.000 0.767 269 A CB -0.191 18.800 19.000 -0.015 0.000 0.942 269 A HN 0.647 nan 8.150 nan 0.000 0.514 270 S N 5.266 121.115 115.700 0.248 0.000 2.112 270 S HA 0.356 4.827 4.470 0.002 0.000 0.151 270 S C -2.805 171.961 174.600 0.278 0.000 1.723 270 S CA -0.839 57.488 58.200 0.211 0.000 1.263 270 S CB 0.775 64.080 63.200 0.175 0.000 1.194 270 S HN 0.692 nan 8.310 nan 0.000 0.419 271 P HA 0.217 nan 4.420 nan 0.000 0.271 271 P C -0.127 177.388 177.300 0.359 0.000 1.233 271 P CA -0.143 63.156 63.100 0.331 0.000 0.764 271 P CB 0.633 32.512 31.700 0.298 0.000 0.825 272 R N 1.300 121.896 120.500 0.159 0.000 2.432 272 R HA 0.217 4.558 4.340 0.002 0.000 0.260 272 R C 0.477 176.694 176.300 -0.138 0.000 0.935 272 R CA 0.048 56.227 56.100 0.130 0.000 1.080 272 R CB 0.387 30.718 30.300 0.051 0.000 1.155 272 R HN 0.638 nan 8.270 nan 0.000 0.531 273 S N -2.616 112.743 115.700 -0.569 0.000 2.587 273 S HA 0.422 4.893 4.470 0.002 0.000 0.269 273 S C 0.482 174.466 174.600 -1.026 0.000 1.154 273 S CA -0.425 57.304 58.200 -0.785 0.000 0.824 273 S CB 1.346 64.378 63.200 -0.279 0.000 1.118 273 S HN -0.035 nan 8.310 nan 0.000 0.462 274 A N 1.385 123.785 122.820 -0.699 0.000 1.940 274 A HA 0.196 4.517 4.320 0.002 0.000 0.219 274 A C 2.303 179.809 177.584 -0.130 0.000 1.176 274 A CA 2.371 54.253 52.037 -0.258 0.000 0.631 274 A CB -1.608 17.372 19.000 -0.033 0.000 0.814 274 A HN 1.691 nan 8.150 nan 0.000 0.446 275 A N -0.407 122.344 122.820 -0.114 0.000 1.898 275 A HA -0.139 4.182 4.320 0.002 0.000 0.216 275 A C 1.940 179.530 177.584 0.010 0.000 1.181 275 A CA 1.516 53.532 52.037 -0.035 0.000 0.620 275 A CB -0.467 18.517 19.000 -0.027 0.000 0.819 275 A HN 0.636 nan 8.150 nan 0.000 0.442 276 E N -0.504 119.694 120.200 -0.003 0.000 2.072 276 E HA -0.212 4.139 4.350 0.002 0.000 0.191 276 E C 1.946 178.634 176.600 0.147 0.000 0.985 276 E CA 1.244 57.743 56.400 0.165 0.000 0.801 276 E CB -0.248 29.558 29.700 0.178 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.452 277 N N 0.600 119.323 118.700 0.038 0.000 2.104 277 N HA -0.164 4.577 4.740 0.002 0.000 0.190 277 N C 1.670 177.204 175.510 0.040 0.000 1.024 277 N CA 1.438 54.542 53.050 0.090 0.000 0.853 277 N CB -0.054 38.570 38.487 0.229 0.000 1.008 277 N HN 0.148 nan 8.380 nan 0.000 0.424 278 A N 0.123 122.965 122.820 0.037 0.000 1.933 278 A HA 0.031 4.352 4.320 0.002 0.000 0.218 278 A C 2.278 179.876 177.584 0.023 0.000 1.175 278 A CA 1.771 53.826 52.037 0.030 0.000 0.628 278 A CB -1.084 17.934 19.000 0.029 0.000 0.814 278 A HN 0.416 nan 8.150 nan 0.000 0.444 279 A N -0.455 122.399 122.820 0.055 0.000 1.873 279 A HA 0.007 4.328 4.320 0.002 0.000 0.215 279 A C 2.121 179.698 177.584 -0.013 0.000 1.186 279 A CA 1.658 53.751 52.037 0.092 0.000 0.616 279 A CB -0.659 18.482 19.000 0.236 0.000 0.823 279 A HN 0.699 nan 8.150 nan 0.000 0.442 280 L N 0.027 121.102 121.223 -0.247 0.000 2.012 280 L HA -0.232 4.109 4.340 0.002 0.000 0.210 280 L C 2.505 179.233 176.870 -0.237 0.000 1.073 280 L CA 2.727 57.239 54.840 -0.546 0.000 0.748 280 L CB -0.816 40.705 42.059 -0.897 0.000 0.891 280 L HN 0.615 nan 8.230 nan 0.000 0.431 281 Q N -1.034 118.693 119.800 -0.122 0.000 2.135 281 Q HA -0.282 4.059 4.340 0.002 0.000 0.204 281 Q C 2.175 178.155 176.000 -0.033 0.000 0.981 281 Q CA 2.001 57.775 55.803 -0.047 0.000 0.856 281 Q CB -0.136 28.605 28.738 0.006 0.000 0.902 281 Q HN 0.694 nan 8.270 nan 0.000 0.425 282 Q N -0.018 119.767 119.800 -0.025 0.000 2.112 282 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 282 Q C 2.241 178.229 176.000 -0.019 0.000 0.987 282 Q CA 1.602 57.401 55.803 -0.007 0.000 0.858 282 Q CB -0.142 28.604 28.738 0.013 0.000 0.905 282 Q HN 0.459 nan 8.270 nan 0.000 0.420 283 L N -0.253 120.946 121.223 -0.041 0.000 2.056 283 L HA -0.166 4.176 4.340 0.002 0.000 0.207 283 L C 2.386 179.223 176.870 -0.054 0.000 1.078 283 L CA 0.654 55.465 54.840 -0.048 0.000 0.749 283 L CB -0.466 41.556 42.059 -0.061 0.000 0.901 283 L HN 0.085 nan 8.230 nan 0.000 0.433 284 V N -0.688 119.188 119.914 -0.063 0.000 2.295 284 V HA -0.250 3.871 4.120 0.002 0.000 0.246 284 V C 2.443 178.525 176.094 -0.020 0.000 1.049 284 V CA 1.555 63.826 62.300 -0.048 0.000 1.024 284 V CB -0.350 31.445 31.823 -0.046 0.000 0.648 284 V HN 0.184 nan 8.190 nan 0.000 0.447 285 V N 0.345 120.252 119.914 -0.011 0.000 2.295 285 V HA -0.276 3.845 4.120 0.002 0.000 0.246 285 V C 2.751 178.842 176.094 -0.006 0.000 1.049 285 V CA 2.118 64.418 62.300 -0.001 0.000 1.024 285 V CB -1.196 30.631 31.823 0.006 0.000 0.648 285 V HN 0.562 nan 8.190 nan 0.000 0.447 286 A N -0.343 122.470 122.820 -0.012 0.000 1.908 286 A HA -0.213 4.108 4.320 0.002 0.000 0.218 286 A C 2.145 179.716 177.584 -0.023 0.000 1.181 286 A CA 1.788 53.816 52.037 -0.016 0.000 0.627 286 A CB -0.351 18.635 19.000 -0.023 0.000 0.818 286 A HN 0.436 nan 8.150 nan 0.000 0.445 287 K N -1.041 119.342 120.400 -0.028 0.000 2.400 287 K HA 0.018 4.339 4.320 0.002 0.000 0.194 287 K C 0.452 177.042 176.600 -0.017 0.000 1.033 287 K CA 0.461 56.731 56.287 -0.028 0.000 1.021 287 K CB -0.516 31.961 32.500 -0.040 0.000 0.808 287 K HN 0.517 nan 8.250 nan 0.000 0.505 288 N N 2.242 120.935 118.700 -0.012 0.000 2.727 288 N HA -0.176 4.565 4.740 0.002 0.000 0.249 288 N C -1.427 174.081 175.510 -0.003 0.000 1.048 288 N CA 0.621 53.669 53.050 -0.004 0.000 0.714 288 N CB -0.586 37.900 38.487 -0.003 0.000 0.959 288 N HN 0.137 nan 8.380 nan 0.000 0.544 289 E N -0.589 119.606 120.200 -0.009 0.000 2.281 289 E HA 0.468 4.819 4.350 0.002 0.000 0.266 289 E C -0.326 176.259 176.600 -0.026 0.000 0.893 289 E CA -0.445 55.947 56.400 -0.014 0.000 0.798 289 E CB 1.237 30.923 29.700 -0.023 0.000 1.245 289 E HN 0.391 nan 8.360 nan 0.000 0.410 290 A N 2.241 125.059 122.820 -0.004 0.000 2.561 290 A HA 0.450 4.771 4.320 0.002 0.000 0.234 290 A C 0.151 177.647 177.584 -0.146 0.000 1.055 290 A CA 0.545 52.562 52.037 -0.033 0.000 0.756 290 A CB 0.270 19.296 19.000 0.044 0.000 0.986 290 A HN 0.581 nan 8.150 nan 0.000 0.505 291 A N 1.464 124.172 122.820 -0.187 0.000 2.356 291 A HA 0.734 5.055 4.320 0.002 0.000 0.323 291 A C -0.587 176.855 177.584 -0.238 0.000 1.119 291 A CA -0.587 51.329 52.037 -0.202 0.000 0.790 291 A CB 0.439 19.349 19.000 -0.150 0.000 1.273 291 A HN 0.647 nan 8.150 nan 0.000 0.452 292 F N 1.062 120.968 119.950 -0.072 0.000 2.471 292 F HA 0.364 4.892 4.527 0.002 0.000 0.353 292 F C 0.728 176.461 175.800 -0.112 0.000 1.113 292 F CA 0.066 58.038 58.000 -0.046 0.000 1.262 292 F CB 0.532 39.588 39.000 0.094 0.000 1.146 292 F HN 0.359 nan 8.300 nan 0.000 0.578 293 L N 1.774 123.040 121.223 0.071 0.000 2.448 293 L HA 0.259 4.600 4.340 0.002 0.000 0.258 293 L C 1.391 178.320 176.870 0.099 0.000 1.104 293 L CA -0.324 54.468 54.840 -0.081 0.000 0.800 293 L CB 0.954 42.755 42.059 -0.428 0.000 1.241 293 L HN 0.717 nan 8.230 nan 0.000 0.472 294 S N -0.674 115.072 115.700 0.075 0.000 2.489 294 S HA 0.067 4.539 4.470 0.002 0.000 0.228 294 S C 0.546 175.281 174.600 0.225 0.000 0.995 294 S CA 0.065 58.377 58.200 0.186 0.000 0.934 294 S CB -0.099 63.188 63.200 0.145 0.000 0.771 294 S HN 0.425 nan 8.310 nan 0.000 0.522 295 M N 2.661 122.312 119.600 0.085 0.000 2.249 295 M HA 0.498 4.979 4.480 0.002 0.000 0.351 295 M C 0.211 176.581 176.300 0.116 0.000 1.180 295 M CA 0.162 55.500 55.300 0.062 0.000 1.127 295 M CB 1.717 34.280 32.600 -0.061 0.000 1.546 295 M HN 0.346 nan 8.290 nan 0.000 0.461 296 T N -2.575 112.038 114.554 0.098 0.000 2.883 296 T HA 0.572 4.923 4.350 0.002 0.000 0.301 296 T C -0.826 173.690 174.700 -0.307 0.000 1.158 296 T CA -0.957 61.115 62.100 -0.046 0.000 1.007 296 T CB 1.482 70.186 68.868 -0.273 0.000 1.186 296 T HN 0.741 nan 8.240 nan 0.000 0.499 297 D N 0.475 120.431 120.400 -0.740 0.000 2.755 297 D HA 0.232 4.873 4.640 0.002 0.000 0.257 297 D C 0.960 177.017 176.300 -0.404 0.000 1.291 297 D CA -0.512 53.032 54.000 -0.761 0.000 0.836 297 D CB 0.033 40.059 40.800 -1.291 0.000 1.059 297 D HN 0.361 nan 8.370 nan 0.000 0.486 298 S N 0.389 115.919 115.700 -0.283 0.000 2.399 298 S HA -0.156 4.315 4.470 0.002 0.000 0.231 298 S C 1.650 176.166 174.600 -0.141 0.000 1.022 298 S CA 0.985 59.071 58.200 -0.190 0.000 0.983 298 S CB 0.172 63.276 63.200 -0.159 0.000 0.803 298 S HN 0.440 nan 8.310 nan 0.000 0.480 299 K N 0.677 120.998 120.400 -0.132 0.000 2.005 299 K HA 0.018 4.339 4.320 0.002 0.000 0.206 299 K C -0.229 176.313 176.600 -0.096 0.000 1.044 299 K CA 1.008 57.240 56.287 -0.091 0.000 0.942 299 K CB 0.149 32.609 32.500 -0.067 0.000 0.727 299 K HN 0.145 nan 8.250 nan 0.000 0.439 300 T N 1.671 116.152 114.554 -0.122 0.000 2.833 300 T HA 0.121 4.472 4.350 0.002 0.000 0.297 300 T C -1.365 173.237 174.700 -0.163 0.000 1.015 300 T CA -0.625 61.408 62.100 -0.112 0.000 0.963 300 T CB 1.525 70.345 68.868 -0.080 0.000 0.955 300 T HN 0.134 nan 8.240 nan 0.000 0.449 301 E N 2.022 122.134 120.200 -0.147 0.000 2.529 301 E HA 0.317 4.668 4.350 0.002 0.000 0.259 301 E C 1.375 177.881 176.600 -0.156 0.000 0.966 301 E CA 1.542 57.841 56.400 -0.169 0.000 0.937 301 E CB -0.246 29.386 29.700 -0.113 0.000 0.923 301 E HN 0.912 nan 8.360 nan 0.000 0.468 302 G N 4.188 112.867 108.800 -0.202 0.000 2.176 302 G HA2 -0.315 3.646 3.960 0.002 0.000 0.253 302 G HA3 -0.315 3.646 3.960 0.002 0.000 0.253 302 G C 0.188 175.052 174.900 -0.060 0.000 0.979 302 G CA 0.452 45.491 45.100 -0.102 0.000 0.641 302 G HN 0.559 nan 8.290 nan 0.000 0.530 303 K N 0.402 120.708 120.400 -0.157 0.000 2.572 303 K HA 0.579 4.900 4.320 0.002 0.000 0.244 303 K C -0.662 175.853 176.600 -0.142 0.000 0.965 303 K CA -0.887 55.366 56.287 -0.057 0.000 0.943 303 K CB 0.227 32.698 32.500 -0.048 0.000 1.154 303 K HN -0.022 nan 8.250 nan 0.000 0.447 304 F N 1.865 121.838 119.950 0.039 0.000 2.443 304 F HA 0.192 4.720 4.527 0.002 0.000 0.353 304 F C 1.155 176.924 175.800 -0.051 0.000 1.101 304 F CA 0.374 58.395 58.000 0.034 0.000 1.226 304 F CB 1.448 40.556 39.000 0.180 0.000 1.140 304 F HN 0.414 nan 8.300 nan 0.000 0.557 305 T N -0.195 114.376 114.554 0.030 0.000 2.903 305 T HA 0.552 4.904 4.350 0.002 0.000 0.299 305 T C -0.868 173.773 174.700 -0.099 0.000 1.093 305 T CA -0.933 61.129 62.100 -0.064 0.000 1.002 305 T CB 0.913 69.783 68.868 0.002 0.000 1.127 305 T HN 0.248 nan 8.240 nan 0.000 0.488 306 Y N 1.410 121.775 120.300 0.108 0.000 2.296 306 Y HA 0.305 4.856 4.550 0.002 0.000 0.343 306 Y C -1.244 174.697 175.900 0.068 0.000 1.292 306 Y CA -1.737 56.414 58.100 0.085 0.000 1.490 306 Y CB -0.166 38.338 38.460 0.074 0.000 1.359 306 Y HN 0.449 nan 8.280 nan 0.000 0.599 307 P HA -0.158 nan 4.420 nan 0.000 0.219 307 P C 1.257 178.624 177.300 0.111 0.000 1.146 307 P CA 2.168 65.353 63.100 0.142 0.000 0.808 307 P CB -0.168 31.597 31.700 0.109 0.000 0.779 308 T N -5.369 109.261 114.554 0.127 0.000 3.035 308 T HA 0.194 4.545 4.350 0.002 0.000 0.268 308 T C 1.657 176.412 174.700 0.093 0.000 1.109 308 T CA 1.000 63.155 62.100 0.091 0.000 1.119 308 T CB -0.811 68.102 68.868 0.074 0.000 0.900 308 T HN 0.252 nan 8.240 nan 0.000 0.503 309 G N 0.941 109.811 108.800 0.117 0.000 2.213 309 G HA2 -0.236 3.726 3.960 0.002 0.000 0.226 309 G HA3 -0.236 3.726 3.960 0.002 0.000 0.226 309 G C -0.122 174.845 174.900 0.113 0.000 0.992 309 G CA 0.090 45.243 45.100 0.089 0.000 0.632 309 G HN 0.841 nan 8.290 nan 0.000 0.511 310 E N 1.509 121.817 120.200 0.179 0.000 2.413 310 E HA 0.418 4.769 4.350 0.002 0.000 0.263 310 E C 0.512 177.256 176.600 0.240 0.000 1.015 310 E CA 0.287 56.825 56.400 0.229 0.000 0.916 310 E CB 0.267 30.142 29.700 0.291 0.000 0.947 310 E HN 0.275 nan 8.360 nan 0.000 0.440 311 S N 3.253 119.057 115.700 0.174 0.000 2.593 311 S HA 0.174 4.645 4.470 0.002 0.000 0.269 311 S C 0.252 174.938 174.600 0.142 0.000 1.334 311 S CA -0.692 57.576 58.200 0.113 0.000 1.015 311 S CB 0.464 63.727 63.200 0.104 0.000 0.912 311 S HN 0.423 nan 8.310 nan 0.000 0.541 312 L N 2.230 123.466 121.223 0.021 0.000 2.499 312 L HA 0.078 4.419 4.340 0.002 0.000 0.273 312 L C 1.309 178.326 176.870 0.246 0.000 1.195 312 L CA -0.308 54.552 54.840 0.034 0.000 0.882 312 L CB 0.188 42.272 42.059 0.042 0.000 1.133 312 L HN 0.656 nan 8.230 nan 0.000 0.483 313 V N 0.987 121.147 119.914 0.410 0.000 3.621 313 V HA 0.197 4.318 4.120 0.002 0.000 0.285 313 V C -0.188 176.094 176.094 0.314 0.000 1.346 313 V CA 0.032 62.517 62.300 0.307 0.000 1.104 313 V CB -0.489 31.495 31.823 0.268 0.000 0.913 313 V HN 0.708 nan 8.190 nan 0.000 0.432 314 Y N 0.695 121.102 120.300 0.178 0.000 2.521 314 Y HA 0.665 5.216 4.550 0.002 0.000 0.332 314 Y C -0.805 175.077 175.900 -0.031 0.000 1.121 314 Y CA -0.168 57.972 58.100 0.067 0.000 1.037 314 Y CB 1.734 40.251 38.460 0.096 0.000 1.330 314 Y HN 0.234 nan 8.280 nan 0.000 0.452 315 S N 3.214 118.236 115.700 -1.131 0.000 2.588 315 S HA 0.549 5.020 4.470 0.002 0.000 0.275 315 S C -1.489 171.845 174.600 -2.109 0.000 1.130 315 S CA -0.853 56.359 58.200 -1.646 0.000 0.855 315 S CB 1.976 64.659 63.200 -0.863 0.000 1.116 315 S HN 0.703 nan 8.310 nan 0.000 0.472 316 N N 0.217 117.313 118.700 -2.673 0.000 2.628 316 N HA 0.307 5.048 4.740 0.002 0.000 0.299 316 N C -1.755 173.067 175.510 -1.147 0.000 1.834 316 N CA -0.522 51.525 53.050 -1.672 0.000 0.871 316 N CB 0.114 37.781 38.487 -1.366 0.000 1.377 316 N HN 0.725 nan 8.380 nan 0.000 0.493 317 W N 1.629 122.537 121.300 -0.653 0.000 2.193 317 W HA 0.418 5.079 4.660 0.002 0.000 0.338 317 W C 1.145 177.577 176.519 -0.145 0.000 1.310 317 W CA -0.705 56.481 57.345 -0.264 0.000 1.243 317 W CB 0.492 29.836 29.460 -0.193 0.000 1.165 317 W HN 0.156 nan 8.180 nan 0.000 0.566 318 A N 4.783 127.756 122.820 0.256 0.000 2.406 318 A HA 0.329 4.650 4.320 0.002 0.000 0.243 318 A C -2.176 175.496 177.584 0.147 0.000 1.082 318 A CA -1.251 50.907 52.037 0.203 0.000 0.786 318 A CB -0.531 18.659 19.000 0.316 0.000 1.029 318 A HN 0.422 nan 8.150 nan 0.000 0.495 319 P HA 0.211 nan 4.420 nan 0.000 0.262 319 P C 0.997 178.321 177.300 0.039 0.000 1.182 319 P CA 2.077 65.206 63.100 0.048 0.000 0.761 319 P CB 0.468 32.188 31.700 0.034 0.000 0.795 320 G N 1.506 110.309 108.800 0.004 0.000 2.199 320 G HA2 -0.193 3.768 3.960 0.002 0.000 0.254 320 G HA3 -0.193 3.768 3.960 0.002 0.000 0.254 320 G C 0.102 174.966 174.900 -0.059 0.000 0.982 320 G CA -0.232 44.855 45.100 -0.021 0.000 0.632 320 G HN 0.521 nan 8.290 nan 0.000 0.529 321 E N 1.356 121.522 120.200 -0.057 0.000 2.248 321 E HA 0.509 4.860 4.350 0.002 0.000 0.272 321 E C -2.370 173.889 176.600 -0.568 0.000 1.008 321 E CA -1.905 54.395 56.400 -0.166 0.000 0.856 321 E CB 1.647 31.387 29.700 0.067 0.000 1.120 321 E HN 0.266 nan 8.360 nan 0.000 0.397 322 P HA 0.146 nan 4.420 nan 0.000 0.278 322 P C -0.023 177.102 177.300 -0.291 0.000 1.238 322 P CA -0.277 62.412 63.100 -0.685 0.000 0.794 322 P CB 0.653 31.766 31.700 -0.977 0.000 0.955 323 N N 0.362 118.983 118.700 -0.131 0.000 2.159 323 N HA -0.005 4.736 4.740 0.002 0.000 0.217 323 N C -0.020 175.475 175.510 -0.025 0.000 1.223 323 N CA -0.212 52.798 53.050 -0.067 0.000 0.896 323 N CB -0.758 37.705 38.487 -0.039 0.000 1.064 323 N HN 0.266 nan 8.380 nan 0.000 0.518 324 D N 0.880 121.280 120.400 -0.000 0.000 2.704 324 D HA -0.244 4.397 4.640 0.002 0.000 0.232 324 D C -0.967 175.340 176.300 0.011 0.000 1.183 324 D CA 0.721 54.730 54.000 0.015 0.000 0.647 324 D CB -1.191 39.605 40.800 -0.007 0.000 1.013 324 D HN 0.453 nan 8.370 nan 0.000 0.415 325 D N -0.346 120.068 120.400 0.023 0.000 2.493 325 D HA 0.370 5.011 4.640 0.002 0.000 0.240 325 D C 1.697 178.009 176.300 0.020 0.000 1.142 325 D CA 1.719 55.732 54.000 0.022 0.000 0.872 325 D CB 0.206 41.026 40.800 0.035 0.000 1.173 325 D HN 0.506 nan 8.370 nan 0.000 0.467 326 G N 2.561 111.369 108.800 0.013 0.000 2.175 326 G HA2 -0.214 3.747 3.960 0.002 0.000 0.265 326 G HA3 -0.214 3.747 3.960 0.002 0.000 0.265 326 G C 1.048 175.951 174.900 0.005 0.000 0.979 326 G CA 0.591 45.697 45.100 0.010 0.000 0.663 326 G HN 1.625 nan 8.290 nan 0.000 0.533 327 G N -1.324 107.476 108.800 0.000 0.000 2.160 327 G HA2 0.119 4.080 3.960 0.002 0.000 0.251 327 G HA3 0.119 4.080 3.960 0.002 0.000 0.251 327 G C 0.632 175.526 174.900 -0.009 0.000 1.008 327 G CA 1.523 46.618 45.100 -0.008 0.000 0.724 327 G HN 2.463 nan 8.290 nan 0.000 0.514 328 S N -1.452 114.249 115.700 0.001 0.000 2.686 328 S HA 0.480 4.951 4.470 0.002 0.000 0.223 328 S C -0.512 174.098 174.600 0.016 0.000 0.885 328 S CA -0.297 57.904 58.200 0.001 0.000 1.115 328 S CB 0.481 63.685 63.200 0.006 0.000 1.459 328 S HN 0.424 nan 8.310 nan 0.000 0.444 329 E N 0.936 121.151 120.200 0.025 0.000 2.235 329 E HA 0.357 4.708 4.350 0.002 0.000 0.252 329 E C -0.995 175.648 176.600 0.072 0.000 0.886 329 E CA -0.538 55.899 56.400 0.062 0.000 0.767 329 E CB 1.312 31.067 29.700 0.092 0.000 1.205 329 E HN 0.172 nan 8.360 nan 0.000 0.421 330 D N 0.886 121.298 120.400 0.019 0.000 2.474 330 D HA 0.110 4.751 4.640 0.002 0.000 0.213 330 D C 0.060 176.354 176.300 -0.011 0.000 1.120 330 D CA 0.124 54.091 54.000 -0.055 0.000 0.836 330 D CB 0.481 41.181 40.800 -0.166 0.000 1.019 330 D HN 0.262 nan 8.370 nan 0.000 0.507 331 c N 0.131 118.733 118.600 0.003 0.000 2.423 331 c HA 0.744 5.315 4.570 0.002 0.000 0.378 331 c C 0.104 174.306 174.090 0.187 0.000 1.244 331 c CA -0.628 55.662 56.329 -0.065 0.000 1.978 331 c CB 2.017 44.334 42.510 -0.322 0.000 2.252 331 c HN -0.089 nan 8.230 nan 0.000 0.526 332 V N 1.641 121.652 119.914 0.162 0.000 2.577 332 V HA 0.417 4.538 4.120 0.002 0.000 0.303 332 V C -0.391 175.706 176.094 0.006 0.000 1.042 332 V CA -0.430 61.892 62.300 0.037 0.000 0.872 332 V CB 1.565 33.250 31.823 -0.230 0.000 0.998 332 V HN 0.986 nan 8.190 nan 0.000 0.423 333 E N 5.009 125.120 120.200 -0.149 0.000 2.202 333 E HA 0.730 5.081 4.350 0.002 0.000 0.272 333 E C -1.016 175.281 176.600 -0.505 0.000 0.951 333 E CA -0.795 55.406 56.400 -0.331 0.000 0.813 333 E CB 3.112 32.587 29.700 -0.374 0.000 1.151 333 E HN 0.621 nan 8.360 nan 0.000 0.398 334 I N 2.990 123.298 120.570 -0.437 0.000 2.378 334 I HA 0.326 4.497 4.170 0.002 0.000 0.291 334 I C -1.157 174.837 176.117 -0.204 0.000 0.992 334 I CA -0.949 60.153 61.300 -0.330 0.000 1.154 334 I CB 0.487 38.347 38.000 -0.233 0.000 1.315 334 I HN 0.511 nan 8.210 nan 0.000 0.448 335 F N 3.842 123.808 119.950 0.027 0.000 2.375 335 F HA 0.217 4.745 4.527 0.002 0.000 0.313 335 F C 2.108 177.907 175.800 -0.001 0.000 1.176 335 F CA -0.477 57.527 58.000 0.006 0.000 1.142 335 F CB 0.517 39.533 39.000 0.027 0.000 1.275 335 F HN 0.586 nan 8.300 nan 0.000 0.544 336 T N -2.165 112.518 114.554 0.214 0.000 2.849 336 T HA -0.233 4.118 4.350 0.002 0.000 0.270 336 T C 1.130 175.887 174.700 0.095 0.000 1.066 336 T CA 1.461 63.621 62.100 0.101 0.000 1.130 336 T CB -0.703 68.197 68.868 0.053 0.000 0.864 336 T HN 0.573 nan 8.240 nan 0.000 0.481 337 N N 1.504 120.286 118.700 0.136 0.000 2.449 337 N HA 0.211 4.952 4.740 0.002 0.000 0.191 337 N C 1.584 177.167 175.510 0.123 0.000 1.161 337 N CA 0.655 53.770 53.050 0.108 0.000 0.863 337 N CB -0.611 37.930 38.487 0.089 0.000 0.980 337 N HN 0.638 nan 8.380 nan 0.000 0.458 338 G N -0.448 108.440 108.800 0.146 0.000 2.245 338 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 338 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 338 G C 0.039 175.050 174.900 0.184 0.000 0.985 338 G CA 0.471 45.655 45.100 0.140 0.000 0.625 338 G HN 0.410 nan 8.290 nan 0.000 0.536 339 K N -0.232 120.287 120.400 0.199 0.000 2.219 339 K HA 0.381 4.702 4.320 0.002 0.000 0.258 339 K C 0.003 176.731 176.600 0.214 0.000 1.008 339 K CA -0.255 56.130 56.287 0.162 0.000 0.928 339 K CB 0.542 33.177 32.500 0.224 0.000 0.983 339 K HN 0.245 nan 8.250 nan 0.000 0.484 340 W N 0.658 121.843 121.300 -0.192 0.000 2.570 340 W HA 0.330 4.991 4.660 0.002 0.000 0.337 340 W C 0.328 176.769 176.519 -0.129 0.000 1.067 340 W CA -0.897 56.237 57.345 -0.351 0.000 1.229 340 W CB 0.177 29.267 29.460 -0.617 0.000 1.355 340 W HN 0.518 nan 8.180 nan 0.000 0.555 341 N N 1.688 120.369 118.700 -0.032 0.000 2.260 341 N HA 0.182 4.923 4.740 0.002 0.000 0.293 341 N C -1.282 174.329 175.510 0.169 0.000 1.058 341 N CA -0.497 52.630 53.050 0.129 0.000 0.824 341 N CB 1.329 39.833 38.487 0.029 0.000 1.551 341 N HN 0.338 nan 8.380 nan 0.000 0.475 342 D N 1.530 122.071 120.400 0.235 0.000 2.382 342 D HA 0.379 5.020 4.640 0.002 0.000 0.245 342 D C -0.328 176.063 176.300 0.153 0.000 1.120 342 D CA 0.032 54.152 54.000 0.200 0.000 0.890 342 D CB 1.175 42.098 40.800 0.204 0.000 1.201 342 D HN 0.441 nan 8.370 nan 0.000 0.433 343 R N 0.244 120.845 120.500 0.169 0.000 2.680 343 R HA 0.623 4.964 4.340 0.002 0.000 0.269 343 R C -1.381 175.023 176.300 0.175 0.000 1.026 343 R CA -0.652 55.543 56.100 0.158 0.000 0.889 343 R CB 1.762 32.149 30.300 0.144 0.000 1.241 343 R HN 0.586 nan 8.270 nan 0.000 0.463 344 A N 1.746 124.653 122.820 0.145 0.000 2.520 344 A HA 0.112 4.433 4.320 0.002 0.000 0.245 344 A C 0.991 178.676 177.584 0.168 0.000 1.072 344 A CA -0.010 52.096 52.037 0.116 0.000 0.761 344 A CB -0.250 18.808 19.000 0.096 0.000 1.004 344 A HN 0.972 nan 8.150 nan 0.000 0.499 345 c N 2.258 120.890 118.600 0.053 0.000 2.419 345 c HA -0.047 4.524 4.570 0.002 0.000 0.283 345 c C 2.515 176.672 174.090 0.112 0.000 1.373 345 c CA 1.094 57.405 56.329 -0.031 0.000 1.781 345 c CB -1.401 40.991 42.510 -0.195 0.000 1.886 345 c HN 0.995 nan 8.230 nan 0.000 0.520 346 G N -0.020 108.859 108.800 0.132 0.000 2.712 346 G HA2 -0.004 3.957 3.960 0.002 0.000 0.212 346 G HA3 -0.004 3.957 3.960 0.002 0.000 0.212 346 G C 0.556 175.575 174.900 0.197 0.000 1.142 346 G CA 0.168 45.353 45.100 0.142 0.000 0.789 346 G HN 0.454 nan 8.290 nan 0.000 0.535 347 E N 0.782 121.143 120.200 0.267 0.000 2.390 347 E HA 0.199 4.550 4.350 0.002 0.000 0.261 347 E C -0.047 176.736 176.600 0.304 0.000 1.076 347 E CA 0.147 56.687 56.400 0.233 0.000 0.905 347 E CB 0.875 30.684 29.700 0.182 0.000 0.984 347 E HN 0.189 nan 8.360 nan 0.000 0.427 348 K N 2.804 123.302 120.400 0.163 0.000 2.227 348 K HA 0.349 4.670 4.320 0.002 0.000 0.280 348 K C 0.165 176.758 176.600 -0.012 0.000 1.041 348 K CA -0.580 55.798 56.287 0.152 0.000 0.905 348 K CB 1.099 33.667 32.500 0.113 0.000 1.068 348 K HN 0.119 nan 8.250 nan 0.000 0.470 349 R N 1.614 122.065 120.500 -0.081 0.000 2.836 349 R HA 0.337 4.678 4.340 0.002 0.000 0.269 349 R C -0.759 175.484 176.300 -0.096 0.000 1.010 349 R CA -1.370 54.550 56.100 -0.300 0.000 0.930 349 R CB 0.857 30.561 30.300 -0.993 0.000 1.218 349 R HN 0.435 nan 8.270 nan 0.000 0.473 350 L N 1.352 122.507 121.223 -0.113 0.000 2.540 350 L HA 0.033 4.374 4.340 0.002 0.000 0.276 350 L C -0.537 176.298 176.870 -0.058 0.000 1.212 350 L CA 0.413 55.209 54.840 -0.072 0.000 0.893 350 L CB 0.507 42.514 42.059 -0.088 0.000 1.138 350 L HN 0.266 nan 8.230 nan 0.000 0.491 351 V N 6.495 126.350 119.914 -0.097 0.000 2.408 351 V HA 0.359 4.480 4.120 0.002 0.000 0.267 351 V C -0.118 175.896 176.094 -0.132 0.000 1.047 351 V CA -0.402 61.836 62.300 -0.103 0.000 0.937 351 V CB 1.121 32.828 31.823 -0.194 0.000 0.999 351 V HN 0.547 nan 8.190 nan 0.000 0.472 352 V N 4.745 124.617 119.914 -0.071 0.000 2.525 352 V HA 0.431 4.552 4.120 0.002 0.000 0.299 352 V C -0.167 175.921 176.094 -0.011 0.000 1.034 352 V CA -0.489 61.785 62.300 -0.043 0.000 0.863 352 V CB 1.781 33.562 31.823 -0.070 0.000 0.999 352 V HN 0.962 nan 8.190 nan 0.000 0.423 353 c N 3.563 122.167 118.600 0.006 0.000 2.401 353 c HA 0.794 5.365 4.570 0.002 0.000 0.356 353 c C 0.143 174.157 174.090 -0.126 0.000 1.192 353 c CA -0.763 55.488 56.329 -0.129 0.000 2.028 353 c CB 1.313 43.652 42.510 -0.285 0.000 2.344 353 c HN 1.012 nan 8.230 nan 0.000 0.525 354 E N 0.471 120.456 120.200 -0.358 0.000 2.212 354 E HA 0.772 5.123 4.350 0.002 0.000 0.268 354 E C -1.644 174.528 176.600 -0.714 0.000 0.902 354 E CA -0.326 55.854 56.400 -0.368 0.000 0.779 354 E CB 1.317 30.867 29.700 -0.250 0.000 1.172 354 E HN 0.535 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.882 119.950 -0.114 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.952 58.000 -0.079 0.000 1.383 355 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574