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 2ria_1_B DATA FIRST_RESID 210 DATA SEQUENCE QVEALQGQVQ HLQAAFSQYK KVELFPNGQS VGEKIFKTAG FVKPFTEAQL DATA SEQUENCE LcTQAGGQLA SPRSAAENAA LQQLVVAKNE AAFLSMTDSK TEGKFTYPTG DATA SEQUENCE ESLVYSNWAP GEPNDDGGSE DcVEIFTNGK WNDRAcGEKR LVVcEF 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 210 Q HA 0.000 nan 4.340 nan 0.000 0.214 210 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 210 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 210 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 211 V N 2.095 122.008 119.914 -0.002 0.000 2.282 211 V HA -0.320 3.801 4.120 0.002 0.000 0.249 211 V C 1.757 177.852 176.094 0.001 0.000 1.057 211 V CA 2.650 64.950 62.300 -0.001 0.000 1.032 211 V CB -0.518 31.305 31.823 -0.000 0.000 0.645 211 V HN 0.301 nan 8.190 nan 0.000 0.447 212 E N 0.729 120.929 120.200 0.001 0.000 2.065 212 E HA -0.238 4.113 4.350 0.002 0.000 0.201 212 E C 2.227 178.829 176.600 0.003 0.000 1.016 212 E CA 1.891 58.292 56.400 0.002 0.000 0.818 212 E CB -0.750 28.951 29.700 0.001 0.000 0.749 212 E HN 0.622 nan 8.360 nan 0.000 0.453 213 A N 0.359 123.179 122.820 0.000 0.000 1.929 213 A HA -0.021 4.300 4.320 0.002 0.000 0.216 213 A C 2.203 179.788 177.584 0.002 0.000 1.176 213 A CA 0.849 52.886 52.037 -0.001 0.000 0.628 213 A CB -0.577 18.419 19.000 -0.005 0.000 0.816 213 A HN 0.271 nan 8.150 nan 0.000 0.444 214 L N -0.561 120.662 121.223 0.001 0.000 2.131 214 L HA -0.236 4.105 4.340 0.002 0.000 0.210 214 L C 2.684 179.559 176.870 0.009 0.000 1.092 214 L CA 1.452 56.294 54.840 0.003 0.000 0.759 214 L CB -0.294 41.764 42.059 -0.000 0.000 0.903 214 L HN 0.504 nan 8.230 nan 0.000 0.435 215 Q N -0.871 118.935 119.800 0.010 0.000 2.119 215 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 215 Q C 2.071 178.085 176.000 0.024 0.000 0.972 215 Q CA 1.305 57.116 55.803 0.014 0.000 0.847 215 Q CB -0.318 28.427 28.738 0.011 0.000 0.903 215 Q HN 0.654 nan 8.270 nan 0.000 0.433 216 G N 0.668 109.482 108.800 0.023 0.000 2.422 216 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 216 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 216 G C 1.246 176.180 174.900 0.058 0.000 1.140 216 G CA 0.357 45.478 45.100 0.035 0.000 0.775 216 G HN 0.276 nan 8.290 nan 0.000 0.545 217 Q N -0.238 119.588 119.800 0.044 0.000 2.049 217 Q HA 0.002 4.342 4.340 0.002 0.000 0.198 217 Q C 2.833 178.884 176.000 0.085 0.000 0.971 217 Q CA 1.079 56.920 55.803 0.063 0.000 0.833 217 Q CB -0.181 28.574 28.738 0.028 0.000 0.896 217 Q HN 0.373 nan 8.270 nan 0.000 0.434 218 V N 1.223 121.165 119.914 0.047 0.000 2.407 218 V HA -0.288 3.833 4.120 0.002 0.000 0.248 218 V C 2.304 178.424 176.094 0.043 0.000 1.055 218 V CA 2.057 64.376 62.300 0.031 0.000 1.049 218 V CB -0.553 31.278 31.823 0.012 0.000 0.662 218 V HN 0.402 nan 8.190 nan 0.000 0.455 219 Q N -0.408 119.426 119.800 0.057 0.000 2.119 219 Q HA -0.275 4.066 4.340 0.002 0.000 0.201 219 Q C 2.226 178.273 176.000 0.078 0.000 0.972 219 Q CA 2.128 57.966 55.803 0.058 0.000 0.847 219 Q CB -0.187 28.584 28.738 0.056 0.000 0.903 219 Q HN 0.851 nan 8.270 nan 0.000 0.433 220 H N -0.035 119.050 119.070 0.024 0.000 2.326 220 H HA -0.053 4.504 4.556 0.001 0.000 0.301 220 H C 1.790 177.146 175.328 0.047 0.000 1.081 220 H CA 1.800 57.868 56.048 0.032 0.000 1.334 220 H CB -0.179 29.597 29.762 0.022 0.000 1.385 220 H HN 0.248 nan 8.280 nan 0.000 0.504 221 L N 0.062 121.281 121.223 -0.006 0.000 2.042 221 L HA -0.224 4.117 4.340 0.002 0.000 0.210 221 L C 2.647 179.514 176.870 -0.004 0.000 1.076 221 L CA 1.648 56.464 54.840 -0.041 0.000 0.749 221 L CB -0.436 41.620 42.059 -0.005 0.000 0.893 221 L HN 0.447 nan 8.230 nan 0.000 0.432 222 Q N -0.613 119.199 119.800 0.019 0.000 2.084 222 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 222 Q C 2.413 178.459 176.000 0.077 0.000 0.978 222 Q CA 1.705 57.553 55.803 0.074 0.000 0.844 222 Q CB -0.254 28.514 28.738 0.050 0.000 0.898 222 Q HN 0.578 nan 8.270 nan 0.000 0.426 223 A N 0.950 123.773 122.820 0.005 0.000 1.873 223 A HA -0.090 4.231 4.320 0.002 0.000 0.215 223 A C 2.292 179.866 177.584 -0.018 0.000 1.186 223 A CA 1.529 53.559 52.037 -0.012 0.000 0.616 223 A CB -0.859 18.124 19.000 -0.029 0.000 0.823 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 A N -1.293 121.469 122.820 -0.098 0.000 1.902 224 A HA -0.063 4.258 4.320 0.002 0.000 0.217 224 A C 2.048 179.739 177.584 0.179 0.000 1.181 224 A CA 1.695 53.721 52.037 -0.018 0.000 0.623 224 A CB -0.704 18.167 19.000 -0.215 0.000 0.818 224 A HN 0.650 nan 8.150 nan 0.000 0.443 225 F N 0.808 120.754 119.950 -0.007 0.000 2.186 225 F HA -0.088 4.439 4.527 0.001 0.000 0.299 225 F C 2.703 178.540 175.800 0.062 0.000 1.090 225 F CA 1.461 59.482 58.000 0.034 0.000 1.307 225 F CB -0.521 38.471 39.000 -0.013 0.000 1.019 225 F HN 0.246 nan 8.300 nan 0.000 0.489 226 S N -0.344 115.344 115.700 -0.020 0.000 2.370 226 S HA -0.299 4.172 4.470 0.002 0.000 0.226 226 S C 2.195 176.710 174.600 -0.142 0.000 1.033 226 S CA 1.753 59.882 58.200 -0.119 0.000 1.011 226 S CB -0.629 62.556 63.200 -0.024 0.000 0.852 226 S HN 0.701 nan 8.310 nan 0.000 0.457 227 Q N -1.121 118.636 119.800 -0.071 0.000 2.046 227 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 227 Q C 1.814 177.701 176.000 -0.187 0.000 0.975 227 Q CA 1.760 57.495 55.803 -0.114 0.000 0.836 227 Q CB -0.366 28.320 28.738 -0.088 0.000 0.896 227 Q HN 0.739 nan 8.270 nan 0.000 0.428 228 Y N 0.945 121.153 120.300 -0.153 0.000 2.333 228 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 228 Y C 2.186 177.955 175.900 -0.219 0.000 1.144 228 Y CA 1.363 59.376 58.100 -0.145 0.000 1.228 228 Y CB 0.122 38.531 38.460 -0.085 0.000 0.985 228 Y HN 0.105 nan 8.280 nan 0.000 0.542 229 K N 0.129 120.366 120.400 -0.272 0.000 2.057 229 K HA -0.179 4.142 4.320 0.002 0.000 0.207 229 K C 1.966 178.475 176.600 -0.152 0.000 1.049 229 K CA 1.484 57.588 56.287 -0.305 0.000 0.931 229 K CB -0.135 32.093 32.500 -0.453 0.000 0.714 229 K HN 0.288 nan 8.250 nan 0.000 0.440 230 K N 0.595 120.909 120.400 -0.143 0.000 2.057 230 K HA -0.101 4.220 4.320 0.002 0.000 0.207 230 K C 2.119 178.688 176.600 -0.051 0.000 1.049 230 K CA 1.209 57.442 56.287 -0.090 0.000 0.931 230 K CB -0.155 32.279 32.500 -0.110 0.000 0.714 230 K HN -0.064 nan 8.250 nan 0.000 0.440 231 V N 1.761 121.612 119.914 -0.104 0.000 2.295 231 V HA -0.269 3.852 4.120 0.002 0.000 0.246 231 V C 2.371 178.480 176.094 0.024 0.000 1.049 231 V CA 2.050 64.309 62.300 -0.069 0.000 1.024 231 V CB -0.464 31.217 31.823 -0.237 0.000 0.648 231 V HN 0.423 nan 8.190 nan 0.000 0.447 232 E N 0.121 120.323 120.200 0.003 0.000 2.077 232 E HA -0.203 4.148 4.350 0.002 0.000 0.193 232 E C 2.106 178.719 176.600 0.022 0.000 0.989 232 E CA 1.280 57.692 56.400 0.021 0.000 0.800 232 E CB -0.144 29.562 29.700 0.009 0.000 0.746 232 E HN 0.595 nan 8.360 nan 0.000 0.452 233 L N 0.257 121.498 121.223 0.029 0.000 2.376 233 L HA 0.028 4.369 4.340 0.002 0.000 0.219 233 L C 0.804 177.729 176.870 0.092 0.000 1.133 233 L CA -0.208 54.660 54.840 0.047 0.000 0.816 233 L CB -0.089 41.994 42.059 0.039 0.000 0.933 233 L HN 0.146 nan 8.230 nan 0.000 0.449 234 F N 3.231 123.162 119.950 -0.032 0.000 2.420 234 F HA 0.309 4.837 4.527 0.002 0.000 0.352 234 F C -1.604 174.185 175.800 -0.019 0.000 1.108 234 F CA -2.461 55.523 58.000 -0.026 0.000 1.162 234 F CB 0.841 39.817 39.000 -0.039 0.000 1.118 234 F HN -0.173 nan 8.300 nan 0.000 0.510 235 P HA 0.167 nan 4.420 nan 0.000 0.291 235 P C -0.463 176.703 177.300 -0.224 0.000 1.388 235 P CA 0.226 62.948 63.100 -0.630 0.000 1.061 235 P CB 0.495 31.606 31.700 -0.982 0.000 1.534 236 N N 0.328 118.934 118.700 -0.155 0.000 2.230 236 N HA 0.150 4.891 4.740 0.002 0.000 0.202 236 N C 0.880 176.387 175.510 -0.005 0.000 1.119 236 N CA 0.319 53.324 53.050 -0.075 0.000 0.851 236 N CB 1.103 39.542 38.487 -0.080 0.000 0.990 236 N HN 0.178 nan 8.380 nan 0.000 0.497 237 G N -0.217 108.596 108.800 0.021 0.000 2.537 237 G HA2 0.592 4.553 3.960 0.002 0.000 0.308 237 G HA3 0.592 4.553 3.960 0.002 0.000 0.308 237 G C -1.000 173.956 174.900 0.093 0.000 1.237 237 G CA -0.221 44.922 45.100 0.071 0.000 0.968 237 G HN -0.148 nan 8.290 nan 0.000 0.481 238 Q N -0.058 119.823 119.800 0.135 0.000 2.268 238 Q HA 0.407 4.748 4.340 0.002 0.000 0.266 238 Q C -1.074 174.994 176.000 0.115 0.000 1.006 238 Q CA -0.566 55.321 55.803 0.140 0.000 0.824 238 Q CB 2.048 30.904 28.738 0.196 0.000 1.306 238 Q HN 0.542 nan 8.270 nan 0.000 0.424 239 S N 1.289 117.024 115.700 0.060 0.000 2.508 239 S HA 0.684 5.155 4.470 0.002 0.000 0.284 239 S C -0.955 173.652 174.600 0.011 0.000 1.192 239 S CA -0.477 57.729 58.200 0.011 0.000 1.070 239 S CB 0.952 64.151 63.200 -0.002 0.000 1.004 239 S HN 0.393 nan 8.310 nan 0.000 0.493 240 V N 6.251 126.144 119.914 -0.034 0.000 2.559 240 V HA 0.645 4.766 4.120 0.002 0.000 0.289 240 V C 0.506 176.567 176.094 -0.054 0.000 1.036 240 V CA 0.778 63.066 62.300 -0.020 0.000 0.887 240 V CB 0.360 32.200 31.823 0.028 0.000 1.022 240 V HN 1.445 nan 8.190 nan 0.000 0.442 241 G N 6.060 114.840 108.800 -0.033 0.000 2.556 241 G HA2 -0.266 3.695 3.960 0.002 0.000 0.283 241 G HA3 -0.266 3.695 3.960 0.002 0.000 0.283 241 G C 0.368 175.244 174.900 -0.041 0.000 1.177 241 G CA 0.724 45.802 45.100 -0.036 0.000 0.978 241 G HN 0.863 nan 8.290 nan 0.000 0.554 242 E N 0.822 120.991 120.200 -0.050 0.000 2.465 242 E HA 0.193 4.544 4.350 0.002 0.000 0.195 242 E C 0.859 177.417 176.600 -0.070 0.000 1.028 242 E CA 0.080 56.455 56.400 -0.042 0.000 0.899 242 E CB 0.485 30.168 29.700 -0.029 0.000 1.032 242 E HN 0.441 nan 8.360 nan 0.000 0.468 243 K N 1.516 121.839 120.400 -0.128 0.000 2.123 243 K HA 0.451 4.772 4.320 0.002 0.000 0.259 243 K C -0.926 175.518 176.600 -0.260 0.000 0.960 243 K CA -0.427 55.726 56.287 -0.223 0.000 0.872 243 K CB 1.029 33.316 32.500 -0.354 0.000 1.079 243 K HN -0.088 nan 8.250 nan 0.000 0.440 244 I N 3.950 124.374 120.570 -0.242 0.000 2.466 244 I HA 0.302 4.473 4.170 0.002 0.000 0.289 244 I C -1.103 174.927 176.117 -0.144 0.000 1.026 244 I CA -0.880 60.338 61.300 -0.136 0.000 1.078 244 I CB 1.275 39.295 38.000 0.033 0.000 1.249 244 I HN 0.490 nan 8.210 nan 0.000 0.429 245 F N 5.121 125.122 119.950 0.085 0.000 2.422 245 F HA 0.573 5.100 4.527 0.001 0.000 0.333 245 F C 0.209 176.067 175.800 0.097 0.000 1.095 245 F CA -0.712 57.328 58.000 0.068 0.000 1.038 245 F CB 1.466 40.479 39.000 0.023 0.000 1.156 245 F HN 0.256 nan 8.300 nan 0.000 0.483 246 K N 1.222 121.819 120.400 0.328 0.000 2.535 246 K HA 0.362 4.683 4.320 0.002 0.000 0.250 246 K C -1.032 175.643 176.600 0.125 0.000 0.948 246 K CA -0.466 55.947 56.287 0.211 0.000 0.796 246 K CB 1.894 34.534 32.500 0.233 0.000 1.216 246 K HN 0.681 nan 8.250 nan 0.000 0.432 247 T N 1.936 116.508 114.554 0.029 0.000 2.882 247 T HA 0.437 4.788 4.350 0.002 0.000 0.287 247 T C 0.953 175.574 174.700 -0.133 0.000 0.992 247 T CA 0.003 62.066 62.100 -0.061 0.000 1.076 247 T CB 1.273 70.092 68.868 -0.082 0.000 0.961 247 T HN 0.655 nan 8.240 nan 0.000 0.490 248 A N 2.672 125.317 122.820 -0.291 0.000 2.167 248 A HA 0.422 4.742 4.320 0.002 0.000 0.214 248 A C 1.879 179.151 177.584 -0.520 0.000 1.151 248 A CA 0.974 52.709 52.037 -0.503 0.000 0.735 248 A CB -0.911 17.477 19.000 -1.020 0.000 0.802 248 A HN 1.844 nan 8.150 nan 0.000 0.467 249 G N -2.029 106.555 108.800 -0.360 0.000 2.176 249 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 249 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 249 G C 0.070 174.946 174.900 -0.039 0.000 0.979 249 G CA 0.599 45.607 45.100 -0.153 0.000 0.641 249 G HN 1.374 nan 8.290 nan 0.000 0.530 250 F N -1.102 118.853 119.950 0.009 0.000 2.675 250 F HA 0.858 5.385 4.527 0.000 0.000 0.324 250 F C -0.011 175.799 175.800 0.016 0.000 1.106 250 F CA -1.691 56.315 58.000 0.010 0.000 0.970 250 F CB 0.973 39.981 39.000 0.013 0.000 1.385 250 F HN 0.594 nan 8.300 nan 0.000 0.489 251 V N -0.437 119.698 119.914 0.368 0.000 2.713 251 V HA 0.879 5.000 4.120 0.002 0.000 0.307 251 V C -0.813 175.463 176.094 0.303 0.000 1.052 251 V CA -0.744 61.701 62.300 0.242 0.000 0.967 251 V CB 1.571 33.467 31.823 0.120 0.000 1.019 251 V HN 0.872 nan 8.190 nan 0.000 0.459 252 K N 2.391 122.949 120.400 0.264 0.000 2.575 252 K HA 0.570 4.891 4.320 0.002 0.000 0.279 252 K C -3.113 173.669 176.600 0.304 0.000 0.969 252 K CA -1.708 54.727 56.287 0.246 0.000 0.868 252 K CB 2.362 35.017 32.500 0.257 0.000 1.457 252 K HN 0.438 nan 8.250 nan 0.000 0.426 253 P HA 0.146 nan 4.420 nan 0.000 0.272 253 P C 0.640 178.053 177.300 0.189 0.000 1.240 253 P CA -0.363 62.913 63.100 0.294 0.000 0.791 253 P CB 0.333 32.134 31.700 0.168 0.000 0.978 254 F N 1.438 121.266 119.950 -0.203 0.000 2.063 254 F HA -0.290 4.238 4.527 0.001 0.000 0.298 254 F C 2.038 177.694 175.800 -0.240 0.000 1.109 254 F CA 2.446 60.093 58.000 -0.588 0.000 1.212 254 F CB -1.227 37.270 39.000 -0.840 0.000 0.973 254 F HN 0.210 nan 8.300 nan 0.000 0.480 255 T N -0.069 114.403 114.554 -0.136 0.000 2.684 255 T HA -0.226 4.125 4.350 0.002 0.000 0.267 255 T C 1.638 176.224 174.700 -0.191 0.000 1.036 255 T CA 1.885 63.879 62.100 -0.177 0.000 1.148 255 T CB -0.348 68.518 68.868 -0.003 0.000 0.863 255 T HN 0.259 nan 8.240 nan 0.000 0.436 256 E N 1.102 121.249 120.200 -0.089 0.000 2.077 256 E HA 0.045 4.396 4.350 0.002 0.000 0.193 256 E C 2.407 178.973 176.600 -0.056 0.000 0.989 256 E CA 1.087 57.464 56.400 -0.039 0.000 0.800 256 E CB -0.479 29.237 29.700 0.027 0.000 0.746 256 E HN 0.485 nan 8.360 nan 0.000 0.452 257 A N 0.688 123.456 122.820 -0.086 0.000 1.902 257 A HA -0.296 4.025 4.320 0.002 0.000 0.217 257 A C 2.185 179.645 177.584 -0.206 0.000 1.181 257 A CA 1.841 53.830 52.037 -0.079 0.000 0.623 257 A CB -0.616 18.374 19.000 -0.018 0.000 0.818 257 A HN 0.293 nan 8.150 nan 0.000 0.443 258 Q N -0.984 118.553 119.800 -0.438 0.000 2.061 258 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 258 Q C 2.001 177.868 176.000 -0.222 0.000 0.984 258 Q CA 1.816 57.352 55.803 -0.445 0.000 0.846 258 Q CB -0.255 28.050 28.738 -0.722 0.000 0.902 258 Q HN 0.514 nan 8.270 nan 0.000 0.421 259 L N 0.552 121.673 121.223 -0.170 0.000 2.046 259 L HA -0.153 4.188 4.340 0.002 0.000 0.208 259 L C 2.096 178.943 176.870 -0.038 0.000 1.077 259 L CA 1.482 56.272 54.840 -0.083 0.000 0.747 259 L CB -0.469 41.556 42.059 -0.057 0.000 0.896 259 L HN 0.323 nan 8.230 nan 0.000 0.432 260 L N -1.664 119.548 121.223 -0.020 0.000 2.012 260 L HA -0.328 4.013 4.340 0.002 0.000 0.210 260 L C 2.580 179.468 176.870 0.029 0.000 1.073 260 L CA 1.695 56.555 54.840 0.034 0.000 0.748 260 L CB -0.649 41.460 42.059 0.082 0.000 0.891 260 L HN 0.404 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 0.002 0.000 0.277 261 c C 3.057 177.117 174.090 -0.049 0.000 1.275 261 c CA 1.363 57.655 56.329 -0.061 0.000 1.727 261 c CB -1.123 41.298 42.510 -0.149 0.000 2.010 261 c HN 0.678 nan 8.230 nan 0.000 0.486 262 T N -0.456 114.067 114.554 -0.053 0.000 2.777 262 T HA -0.225 4.126 4.350 0.002 0.000 0.266 262 T C 1.583 176.291 174.700 0.013 0.000 1.040 262 T CA 1.437 63.518 62.100 -0.031 0.000 1.141 262 T CB -0.529 68.315 68.868 -0.040 0.000 0.868 262 T HN 0.651 nan 8.240 nan 0.000 0.444 263 Q N 0.976 120.788 119.800 0.021 0.000 2.291 263 Q HA 0.211 4.552 4.340 0.002 0.000 0.205 263 Q C 2.419 178.462 176.000 0.072 0.000 0.970 263 Q CA 1.071 56.897 55.803 0.039 0.000 0.876 263 Q CB -0.272 28.486 28.738 0.033 0.000 0.935 263 Q HN 0.746 nan 8.270 nan 0.000 0.455 264 A N -0.025 122.864 122.820 0.115 0.000 2.251 264 A HA 0.322 4.643 4.320 0.002 0.000 0.209 264 A C 1.383 179.134 177.584 0.277 0.000 1.187 264 A CA 0.707 52.862 52.037 0.196 0.000 0.823 264 A CB -0.102 19.077 19.000 0.298 0.000 0.846 264 A HN 0.419 nan 8.150 nan 0.000 0.486 265 G N -2.607 106.307 108.800 0.189 0.000 2.131 265 G HA2 0.081 4.042 3.960 0.002 0.000 0.223 265 G HA3 0.081 4.042 3.960 0.002 0.000 0.223 265 G C 0.639 175.653 174.900 0.190 0.000 0.990 265 G CA 0.347 45.556 45.100 0.181 0.000 0.671 265 G HN 1.477 nan 8.290 nan 0.000 0.521 266 G N -0.961 107.858 108.800 0.031 0.000 3.214 266 G HA2 0.919 4.880 3.960 0.002 0.000 0.188 266 G HA3 0.919 4.880 3.960 0.002 0.000 0.188 266 G C -0.491 174.255 174.900 -0.257 0.000 1.126 266 G CA 0.607 45.526 45.100 -0.302 0.000 0.796 266 G HN 1.369 nan 8.290 nan 0.000 0.631 267 Q N -1.448 118.144 119.800 -0.347 0.000 2.687 267 Q HA 0.553 4.894 4.340 0.002 0.000 0.295 267 Q C -1.334 174.555 176.000 -0.184 0.000 0.920 267 Q CA -0.946 54.740 55.803 -0.194 0.000 0.766 267 Q CB 1.248 29.923 28.738 -0.105 0.000 1.467 267 Q HN 0.427 nan 8.270 nan 0.000 0.415 268 L N 1.572 122.730 121.223 -0.108 0.000 2.499 268 L HA 0.321 4.662 4.340 0.002 0.000 0.281 268 L C 0.490 177.363 176.870 0.005 0.000 1.234 268 L CA 0.112 54.916 54.840 -0.060 0.000 0.839 268 L CB 0.427 42.465 42.059 -0.035 0.000 1.104 268 L HN 0.878 nan 8.230 nan 0.000 0.500 269 A N 2.549 125.391 122.820 0.036 0.000 2.580 269 A HA 0.132 4.453 4.320 0.002 0.000 0.244 269 A C 0.319 177.970 177.584 0.112 0.000 1.045 269 A CA 0.298 52.414 52.037 0.132 0.000 0.761 269 A CB -0.156 18.788 19.000 -0.093 0.000 0.962 269 A HN 0.645 nan 8.150 nan 0.000 0.512 270 S N 5.112 120.953 115.700 0.235 0.000 2.112 270 S HA 0.339 4.810 4.470 0.002 0.000 0.151 270 S C -2.760 172.009 174.600 0.281 0.000 1.723 270 S CA -0.795 57.536 58.200 0.218 0.000 1.263 270 S CB 0.802 64.114 63.200 0.186 0.000 1.194 270 S HN 0.720 nan 8.310 nan 0.000 0.419 271 P HA 0.161 nan 4.420 nan 0.000 0.266 271 P C -0.243 177.269 177.300 0.353 0.000 1.215 271 P CA -0.109 63.194 63.100 0.338 0.000 0.763 271 P CB 0.598 32.490 31.700 0.319 0.000 0.806 272 R N 1.422 122.023 120.500 0.169 0.000 2.468 272 R HA 0.223 4.564 4.340 0.002 0.000 0.280 272 R C 0.494 176.765 176.300 -0.048 0.000 0.963 272 R CA -0.039 56.153 56.100 0.154 0.000 1.083 272 R CB 0.336 30.664 30.300 0.046 0.000 1.200 272 R HN 0.631 nan 8.270 nan 0.000 0.541 273 S N -2.482 112.966 115.700 -0.420 0.000 2.587 273 S HA 0.462 4.933 4.470 0.002 0.000 0.269 273 S C 0.458 174.420 174.600 -1.063 0.000 1.154 273 S CA -0.472 57.325 58.200 -0.671 0.000 0.824 273 S CB 1.408 64.460 63.200 -0.246 0.000 1.118 273 S HN -0.037 nan 8.310 nan 0.000 0.462 274 A N 1.195 123.534 122.820 -0.801 0.000 1.933 274 A HA 0.273 4.594 4.320 0.002 0.000 0.218 274 A C 2.306 179.780 177.584 -0.184 0.000 1.175 274 A CA 2.131 53.934 52.037 -0.388 0.000 0.628 274 A CB -1.603 17.361 19.000 -0.059 0.000 0.814 274 A HN 1.643 nan 8.150 nan 0.000 0.444 275 A N -0.161 122.575 122.820 -0.141 0.000 1.877 275 A HA -0.188 4.133 4.320 0.002 0.000 0.216 275 A C 1.945 179.528 177.584 -0.003 0.000 1.186 275 A CA 1.649 53.656 52.037 -0.050 0.000 0.620 275 A CB -0.534 18.443 19.000 -0.038 0.000 0.822 275 A HN 0.632 nan 8.150 nan 0.000 0.443 276 E N -0.724 119.468 120.200 -0.013 0.000 2.106 276 E HA -0.200 4.151 4.350 0.002 0.000 0.192 276 E C 1.943 178.647 176.600 0.172 0.000 0.984 276 E CA 1.159 57.656 56.400 0.162 0.000 0.806 276 E CB -0.220 29.578 29.700 0.163 0.000 0.750 276 E HN 0.678 nan 8.360 nan 0.000 0.458 277 N N 0.717 119.433 118.700 0.027 0.000 2.142 277 N HA -0.132 4.609 4.740 0.002 0.000 0.186 277 N C 1.660 177.203 175.510 0.056 0.000 1.023 277 N CA 1.393 54.497 53.050 0.089 0.000 0.852 277 N CB -0.051 38.545 38.487 0.182 0.000 0.998 277 N HN 0.126 nan 8.380 nan 0.000 0.424 278 A N 0.140 122.985 122.820 0.042 0.000 1.930 278 A HA 0.069 4.390 4.320 0.002 0.000 0.217 278 A C 2.281 179.890 177.584 0.043 0.000 1.175 278 A CA 1.720 53.782 52.037 0.041 0.000 0.627 278 A CB -1.076 17.943 19.000 0.032 0.000 0.815 278 A HN 0.414 nan 8.150 nan 0.000 0.443 279 A N -0.453 122.415 122.820 0.079 0.000 1.898 279 A HA -0.000 4.321 4.320 0.002 0.000 0.216 279 A C 2.115 179.730 177.584 0.052 0.000 1.181 279 A CA 1.685 53.797 52.037 0.125 0.000 0.620 279 A CB -0.588 18.566 19.000 0.257 0.000 0.819 279 A HN 0.689 nan 8.150 nan 0.000 0.442 280 L N 0.029 121.175 121.223 -0.129 0.000 2.046 280 L HA -0.187 4.154 4.340 0.002 0.000 0.208 280 L C 2.505 179.260 176.870 -0.192 0.000 1.077 280 L CA 2.681 57.254 54.840 -0.445 0.000 0.747 280 L CB -0.864 40.740 42.059 -0.758 0.000 0.896 280 L HN 0.622 nan 8.230 nan 0.000 0.432 281 Q N -0.905 118.845 119.800 -0.084 0.000 2.135 281 Q HA -0.288 4.053 4.340 0.002 0.000 0.204 281 Q C 2.121 178.113 176.000 -0.013 0.000 0.981 281 Q CA 2.072 57.861 55.803 -0.023 0.000 0.856 281 Q CB -0.158 28.596 28.738 0.027 0.000 0.902 281 Q HN 0.701 nan 8.270 nan 0.000 0.425 282 Q N 0.002 119.800 119.800 -0.003 0.000 2.135 282 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 282 Q C 2.203 178.204 176.000 0.002 0.000 0.981 282 Q CA 1.456 57.267 55.803 0.013 0.000 0.856 282 Q CB -0.047 28.711 28.738 0.032 0.000 0.902 282 Q HN 0.452 nan 8.270 nan 0.000 0.425 283 L N -0.384 120.828 121.223 -0.018 0.000 2.072 283 L HA -0.144 4.197 4.340 0.002 0.000 0.205 283 L C 2.331 179.179 176.870 -0.037 0.000 1.079 283 L CA 0.581 55.405 54.840 -0.026 0.000 0.752 283 L CB -0.351 41.684 42.059 -0.040 0.000 0.906 283 L HN 0.088 nan 8.230 nan 0.000 0.436 284 V N -0.572 119.313 119.914 -0.050 0.000 2.332 284 V HA -0.263 3.858 4.120 0.002 0.000 0.248 284 V C 2.423 178.511 176.094 -0.010 0.000 1.055 284 V CA 1.537 63.814 62.300 -0.037 0.000 1.038 284 V CB -0.262 31.539 31.823 -0.037 0.000 0.651 284 V HN 0.196 nan 8.190 nan 0.000 0.450 285 V N 0.142 120.056 119.914 -0.000 0.000 2.343 285 V HA -0.244 3.877 4.120 0.002 0.000 0.247 285 V C 2.699 178.796 176.094 0.004 0.000 1.051 285 V CA 1.974 64.279 62.300 0.009 0.000 1.036 285 V CB -1.071 30.762 31.823 0.016 0.000 0.654 285 V HN 0.565 nan 8.190 nan 0.000 0.451 286 A N -0.219 122.602 122.820 0.001 0.000 1.908 286 A HA -0.198 4.123 4.320 0.002 0.000 0.218 286 A C 2.139 179.717 177.584 -0.009 0.000 1.181 286 A CA 1.685 53.721 52.037 -0.001 0.000 0.627 286 A CB -0.315 18.683 19.000 -0.003 0.000 0.818 286 A HN 0.443 nan 8.150 nan 0.000 0.445 287 K N -1.056 119.335 120.400 -0.016 0.000 2.426 287 K HA 0.022 4.343 4.320 0.002 0.000 0.193 287 K C 0.441 177.036 176.600 -0.009 0.000 1.028 287 K CA 0.508 56.784 56.287 -0.018 0.000 1.047 287 K CB -0.494 31.988 32.500 -0.030 0.000 0.821 287 K HN 0.531 nan 8.250 nan 0.000 0.513 288 N N 2.086 120.784 118.700 -0.004 0.000 2.727 288 N HA -0.172 4.569 4.740 0.002 0.000 0.249 288 N C -1.403 174.109 175.510 0.003 0.000 1.048 288 N CA 0.624 53.675 53.050 0.002 0.000 0.714 288 N CB -0.528 37.960 38.487 0.002 0.000 0.959 288 N HN 0.117 nan 8.380 nan 0.000 0.544 289 E N -0.561 119.638 120.200 -0.003 0.000 2.274 289 E HA 0.522 4.873 4.350 0.002 0.000 0.269 289 E C -0.343 176.246 176.600 -0.018 0.000 0.891 289 E CA -0.400 55.995 56.400 -0.008 0.000 0.784 289 E CB 1.403 31.093 29.700 -0.016 0.000 1.225 289 E HN 0.376 nan 8.360 nan 0.000 0.412 290 A N 2.096 124.915 122.820 -0.002 0.000 2.483 290 A HA 0.551 4.872 4.320 0.002 0.000 0.238 290 A C 0.048 177.553 177.584 -0.132 0.000 1.070 290 A CA 0.381 52.404 52.037 -0.023 0.000 0.770 290 A CB 0.350 19.382 19.000 0.053 0.000 1.008 290 A HN 0.586 nan 8.150 nan 0.000 0.497 291 A N 1.032 123.749 122.820 -0.171 0.000 2.384 291 A HA 0.764 5.085 4.320 0.002 0.000 0.312 291 A C -0.728 176.731 177.584 -0.209 0.000 1.113 291 A CA -0.559 51.366 52.037 -0.186 0.000 0.779 291 A CB 0.554 19.473 19.000 -0.135 0.000 1.307 291 A HN 0.648 nan 8.150 nan 0.000 0.436 292 F N 0.597 120.503 119.950 -0.073 0.000 2.389 292 F HA 0.493 5.022 4.527 0.003 0.000 0.337 292 F C 0.563 176.301 175.800 -0.104 0.000 1.112 292 F CA -0.191 57.782 58.000 -0.045 0.000 1.192 292 F CB 0.834 39.895 39.000 0.102 0.000 1.185 292 F HN 0.352 nan 8.300 nan 0.000 0.552 293 L N 1.325 122.613 121.223 0.109 0.000 2.376 293 L HA 0.337 4.678 4.340 0.002 0.000 0.267 293 L C 1.203 178.135 176.870 0.105 0.000 1.035 293 L CA -0.470 54.326 54.840 -0.074 0.000 0.800 293 L CB 1.480 43.294 42.059 -0.410 0.000 1.290 293 L HN 0.681 nan 8.230 nan 0.000 0.462 294 S N -0.726 115.028 115.700 0.089 0.000 2.496 294 S HA 0.087 4.558 4.470 0.002 0.000 0.224 294 S C 0.565 175.291 174.600 0.211 0.000 0.996 294 S CA -0.090 58.230 58.200 0.201 0.000 0.927 294 S CB -0.113 63.176 63.200 0.149 0.000 0.774 294 S HN 0.423 nan 8.310 nan 0.000 0.524 295 M N 2.908 122.556 119.600 0.080 0.000 2.233 295 M HA 0.486 4.967 4.480 0.002 0.000 0.350 295 M C 0.361 176.727 176.300 0.110 0.000 1.176 295 M CA 0.278 55.615 55.300 0.062 0.000 1.150 295 M CB 1.212 33.786 32.600 -0.044 0.000 1.530 295 M HN 0.386 nan 8.290 nan 0.000 0.459 296 T N -2.552 112.059 114.554 0.095 0.000 2.816 296 T HA 0.619 4.970 4.350 0.002 0.000 0.299 296 T C -1.054 173.451 174.700 -0.325 0.000 1.230 296 T CA -0.926 61.146 62.100 -0.047 0.000 1.007 296 T CB 1.613 70.310 68.868 -0.285 0.000 1.289 296 T HN 0.755 nan 8.240 nan 0.000 0.508 297 D N -0.041 119.930 120.400 -0.716 0.000 2.891 297 D HA 0.264 4.905 4.640 0.002 0.000 0.332 297 D C 0.804 176.854 176.300 -0.416 0.000 1.369 297 D CA -0.493 53.055 54.000 -0.755 0.000 0.827 297 D CB 0.140 40.116 40.800 -1.374 0.000 1.141 297 D HN 0.338 nan 8.370 nan 0.000 0.464 298 S N 0.471 116.000 115.700 -0.285 0.000 2.383 298 S HA -0.136 4.334 4.470 0.002 0.000 0.227 298 S C 1.678 176.195 174.600 -0.138 0.000 1.026 298 S CA 0.875 58.962 58.200 -0.187 0.000 0.981 298 S CB 0.196 63.308 63.200 -0.146 0.000 0.818 298 S HN 0.412 nan 8.310 nan 0.000 0.472 299 K N 0.702 121.027 120.400 -0.124 0.000 1.973 299 K HA -0.038 4.283 4.320 0.002 0.000 0.210 299 K C -0.253 176.291 176.600 -0.093 0.000 1.045 299 K CA 1.143 57.379 56.287 -0.085 0.000 0.937 299 K CB 0.004 32.467 32.500 -0.063 0.000 0.721 299 K HN 0.201 nan 8.250 nan 0.000 0.438 300 T N 1.635 116.118 114.554 -0.118 0.000 2.892 300 T HA 0.099 4.450 4.350 0.002 0.000 0.311 300 T C -1.403 173.202 174.700 -0.159 0.000 1.033 300 T CA -0.640 61.395 62.100 -0.110 0.000 0.991 300 T CB 1.549 70.372 68.868 -0.076 0.000 0.981 300 T HN 0.150 nan 8.240 nan 0.000 0.457 301 E N 2.008 122.119 120.200 -0.148 0.000 2.652 301 E HA 0.271 4.622 4.350 0.002 0.000 0.255 301 E C 1.409 177.919 176.600 -0.151 0.000 0.952 301 E CA 1.719 58.018 56.400 -0.169 0.000 0.947 301 E CB -0.374 29.259 29.700 -0.112 0.000 0.912 301 E HN 0.919 nan 8.360 nan 0.000 0.489 302 G N 4.206 112.890 108.800 -0.193 0.000 2.241 302 G HA2 -0.324 3.637 3.960 0.002 0.000 0.244 302 G HA3 -0.324 3.637 3.960 0.002 0.000 0.244 302 G C 0.245 175.118 174.900 -0.044 0.000 0.998 302 G CA 0.378 45.425 45.100 -0.088 0.000 0.621 302 G HN 0.614 nan 8.290 nan 0.000 0.519 303 K N 0.631 120.949 120.400 -0.137 0.000 2.464 303 K HA 0.625 4.946 4.320 0.002 0.000 0.252 303 K C -0.702 175.823 176.600 -0.125 0.000 1.000 303 K CA -0.909 55.350 56.287 -0.045 0.000 0.951 303 K CB 0.080 32.557 32.500 -0.039 0.000 1.183 303 K HN -0.020 nan 8.250 nan 0.000 0.445 304 F N 2.149 122.118 119.950 0.033 0.000 2.412 304 F HA 0.207 4.736 4.527 0.002 0.000 0.348 304 F C 1.104 176.869 175.800 -0.058 0.000 1.102 304 F CA 0.257 58.271 58.000 0.022 0.000 1.196 304 F CB 1.499 40.586 39.000 0.144 0.000 1.144 304 F HN 0.465 nan 8.300 nan 0.000 0.541 305 T N -0.317 114.255 114.554 0.030 0.000 2.901 305 T HA 0.580 4.931 4.350 0.002 0.000 0.293 305 T C -0.910 173.731 174.700 -0.097 0.000 1.084 305 T CA -0.891 61.172 62.100 -0.061 0.000 1.008 305 T CB 1.070 69.942 68.868 0.007 0.000 1.170 305 T HN 0.251 nan 8.240 nan 0.000 0.509 306 Y N 0.870 121.233 120.300 0.106 0.000 2.295 306 Y HA 0.355 4.906 4.550 0.001 0.000 0.331 306 Y C -1.328 174.613 175.900 0.070 0.000 1.311 306 Y CA -1.927 56.226 58.100 0.088 0.000 1.430 306 Y CB 0.040 38.546 38.460 0.076 0.000 1.339 306 Y HN 0.444 nan 8.280 nan 0.000 0.552 307 P HA -0.191 nan 4.420 nan 0.000 0.220 307 P C 1.443 178.811 177.300 0.113 0.000 1.144 307 P CA 2.006 65.191 63.100 0.142 0.000 0.800 307 P CB 0.130 31.895 31.700 0.108 0.000 0.772 308 T N -3.007 111.629 114.554 0.137 0.000 3.043 308 T HA 0.186 4.537 4.350 0.002 0.000 0.263 308 T C 1.445 176.204 174.700 0.099 0.000 1.094 308 T CA 1.417 63.576 62.100 0.099 0.000 1.127 308 T CB -0.592 68.326 68.868 0.084 0.000 0.905 308 T HN 0.247 nan 8.240 nan 0.000 0.490 309 G N 1.112 109.987 108.800 0.126 0.000 2.253 309 G HA2 -0.172 3.789 3.960 0.002 0.000 0.209 309 G HA3 -0.172 3.789 3.960 0.002 0.000 0.209 309 G C -0.056 174.913 174.900 0.115 0.000 0.997 309 G CA 0.078 45.234 45.100 0.094 0.000 0.640 309 G HN 0.762 nan 8.290 nan 0.000 0.496 310 E N 1.502 121.811 120.200 0.180 0.000 2.390 310 E HA 0.627 4.978 4.350 0.002 0.000 0.261 310 E C 0.273 177.004 176.600 0.219 0.000 1.076 310 E CA 0.059 56.583 56.400 0.206 0.000 0.905 310 E CB 0.858 30.705 29.700 0.244 0.000 0.984 310 E HN 0.135 nan 8.360 nan 0.000 0.427 311 S N 1.502 117.300 115.700 0.163 0.000 2.614 311 S HA 0.175 4.646 4.470 0.002 0.000 0.265 311 S C 0.453 175.136 174.600 0.138 0.000 1.303 311 S CA -0.781 57.482 58.200 0.105 0.000 1.000 311 S CB 0.289 63.551 63.200 0.102 0.000 0.935 311 S HN 0.358 nan 8.310 nan 0.000 0.551 312 L N 1.828 123.058 121.223 0.011 0.000 2.485 312 L HA 0.086 4.427 4.340 0.002 0.000 0.275 312 L C 1.283 178.308 176.870 0.259 0.000 1.207 312 L CA -0.313 54.556 54.840 0.048 0.000 0.855 312 L CB 0.097 42.179 42.059 0.038 0.000 1.114 312 L HN 0.635 nan 8.230 nan 0.000 0.485 313 V N 0.044 120.204 119.914 0.410 0.000 3.578 313 V HA 0.241 4.362 4.120 0.002 0.000 0.290 313 V C -0.206 176.065 176.094 0.295 0.000 1.376 313 V CA -0.069 62.408 62.300 0.294 0.000 1.083 313 V CB -0.461 31.518 31.823 0.260 0.000 0.911 313 V HN 0.713 nan 8.190 nan 0.000 0.433 314 Y N 0.672 121.065 120.300 0.155 0.000 2.558 314 Y HA 0.680 5.231 4.550 0.001 0.000 0.333 314 Y C -0.911 174.928 175.900 -0.103 0.000 1.125 314 Y CA -0.053 58.064 58.100 0.029 0.000 1.039 314 Y CB 1.868 40.365 38.460 0.062 0.000 1.331 314 Y HN 0.245 nan 8.280 nan 0.000 0.456 315 S N 3.083 117.972 115.700 -1.351 0.000 2.547 315 S HA 0.462 4.933 4.470 0.002 0.000 0.270 315 S C -1.742 171.606 174.600 -2.086 0.000 1.150 315 S CA -0.921 56.227 58.200 -1.754 0.000 0.850 315 S CB 1.791 64.430 63.200 -0.935 0.000 1.118 315 S HN 0.701 nan 8.310 nan 0.000 0.461 316 N N 0.446 117.616 118.700 -2.550 0.000 2.646 316 N HA 0.324 5.065 4.740 0.002 0.000 0.303 316 N C -1.671 173.253 175.510 -0.976 0.000 1.921 316 N CA -0.524 51.620 53.050 -1.510 0.000 0.872 316 N CB 0.121 37.864 38.487 -1.239 0.000 1.327 316 N HN 0.722 nan 8.380 nan 0.000 0.492 317 W N 1.625 122.599 121.300 -0.543 0.000 2.223 317 W HA 0.395 5.056 4.660 0.001 0.000 0.334 317 W C 1.129 177.576 176.519 -0.119 0.000 1.334 317 W CA -0.754 56.467 57.345 -0.206 0.000 1.246 317 W CB 0.485 29.849 29.460 -0.159 0.000 1.184 317 W HN 0.177 nan 8.180 nan 0.000 0.563 318 A N 4.880 127.860 122.820 0.267 0.000 2.366 318 A HA 0.368 4.689 4.320 0.002 0.000 0.249 318 A C -2.183 175.488 177.584 0.145 0.000 1.084 318 A CA -1.303 50.851 52.037 0.196 0.000 0.794 318 A CB -0.472 18.699 19.000 0.284 0.000 1.034 318 A HN 0.421 nan 8.150 nan 0.000 0.491 319 P HA 0.239 nan 4.420 nan 0.000 0.262 319 P C 0.985 178.306 177.300 0.036 0.000 1.182 319 P CA 1.977 65.106 63.100 0.048 0.000 0.761 319 P CB 0.541 32.261 31.700 0.032 0.000 0.795 320 G N 1.359 110.158 108.800 -0.002 0.000 2.225 320 G HA2 -0.190 3.771 3.960 0.002 0.000 0.254 320 G HA3 -0.190 3.771 3.960 0.002 0.000 0.254 320 G C 0.100 174.959 174.900 -0.069 0.000 0.988 320 G CA -0.239 44.845 45.100 -0.028 0.000 0.625 320 G HN 0.520 nan 8.290 nan 0.000 0.527 321 E N 1.440 121.596 120.200 -0.072 0.000 2.248 321 E HA 0.500 4.851 4.350 0.002 0.000 0.272 321 E C -2.318 173.902 176.600 -0.633 0.000 1.008 321 E CA -1.874 54.410 56.400 -0.194 0.000 0.856 321 E CB 1.726 31.453 29.700 0.044 0.000 1.120 321 E HN 0.282 nan 8.360 nan 0.000 0.397 322 P HA 0.142 nan 4.420 nan 0.000 0.278 322 P C -0.048 177.079 177.300 -0.288 0.000 1.238 322 P CA -0.267 62.428 63.100 -0.675 0.000 0.794 322 P CB 0.703 31.877 31.700 -0.877 0.000 0.955 323 N N 0.302 118.923 118.700 -0.130 0.000 2.170 323 N HA -0.009 4.732 4.740 0.002 0.000 0.222 323 N C 0.054 175.548 175.510 -0.027 0.000 1.218 323 N CA -0.218 52.790 53.050 -0.069 0.000 0.889 323 N CB -0.780 37.682 38.487 -0.041 0.000 1.083 323 N HN 0.264 nan 8.380 nan 0.000 0.520 324 D N 0.949 121.348 120.400 -0.002 0.000 2.720 324 D HA -0.258 4.383 4.640 0.002 0.000 0.229 324 D C -0.908 175.398 176.300 0.010 0.000 1.198 324 D CA 0.770 54.779 54.000 0.015 0.000 0.639 324 D CB -1.305 39.491 40.800 -0.006 0.000 1.003 324 D HN 0.517 nan 8.370 nan 0.000 0.411 325 D N -0.492 119.920 120.400 0.021 0.000 2.533 325 D HA 0.330 4.971 4.640 0.002 0.000 0.236 325 D C 1.686 177.997 176.300 0.019 0.000 1.137 325 D CA 1.910 55.923 54.000 0.021 0.000 0.867 325 D CB 0.111 40.931 40.800 0.033 0.000 1.170 325 D HN 0.516 nan 8.370 nan 0.000 0.474 326 G N 2.608 111.416 108.800 0.012 0.000 2.166 326 G HA2 -0.214 3.747 3.960 0.002 0.000 0.260 326 G HA3 -0.214 3.747 3.960 0.002 0.000 0.260 326 G C 1.054 175.957 174.900 0.005 0.000 0.986 326 G CA 0.551 45.657 45.100 0.010 0.000 0.683 326 G HN 1.626 nan 8.290 nan 0.000 0.527 327 G N -1.150 107.650 108.800 0.000 0.000 2.225 327 G HA2 0.074 4.035 3.960 0.002 0.000 0.267 327 G HA3 0.074 4.035 3.960 0.002 0.000 0.267 327 G C 0.702 175.597 174.900 -0.008 0.000 1.024 327 G CA 1.606 46.702 45.100 -0.008 0.000 0.784 327 G HN 2.416 nan 8.290 nan 0.000 0.507 328 S N -1.630 114.071 115.700 0.002 0.000 2.949 328 S HA 0.465 4.936 4.470 0.002 0.000 0.246 328 S C -0.355 174.254 174.600 0.015 0.000 0.899 328 S CA -0.359 57.842 58.200 0.002 0.000 1.091 328 S CB 0.568 63.773 63.200 0.008 0.000 1.199 328 S HN 0.424 nan 8.310 nan 0.000 0.507 329 E N 1.072 121.287 120.200 0.024 0.000 2.207 329 E HA 0.326 4.677 4.350 0.002 0.000 0.250 329 E C -0.963 175.676 176.600 0.065 0.000 0.890 329 E CA -0.441 55.995 56.400 0.059 0.000 0.749 329 E CB 1.158 30.911 29.700 0.089 0.000 1.193 329 E HN 0.154 nan 8.360 nan 0.000 0.423 330 D N 0.908 121.312 120.400 0.005 0.000 2.433 330 D HA 0.099 4.740 4.640 0.002 0.000 0.211 330 D C 0.012 176.293 176.300 -0.032 0.000 1.114 330 D CA 0.125 54.084 54.000 -0.069 0.000 0.837 330 D CB 0.428 41.122 40.800 -0.176 0.000 0.984 330 D HN 0.258 nan 8.370 nan 0.000 0.505 331 c N -0.041 118.554 118.600 -0.008 0.000 2.423 331 c HA 0.742 5.313 4.570 0.002 0.000 0.378 331 c C 0.064 174.256 174.090 0.171 0.000 1.244 331 c CA -0.665 55.608 56.329 -0.093 0.000 1.978 331 c CB 2.022 44.311 42.510 -0.368 0.000 2.252 331 c HN -0.088 nan 8.230 nan 0.000 0.526 332 V N 1.483 121.476 119.914 0.131 0.000 2.709 332 V HA 0.502 4.622 4.120 0.002 0.000 0.308 332 V C -0.473 175.619 176.094 -0.003 0.000 1.062 332 V CA -0.445 61.869 62.300 0.023 0.000 0.901 332 V CB 1.663 33.339 31.823 -0.246 0.000 1.003 332 V HN 0.992 nan 8.190 nan 0.000 0.425 333 E N 4.537 124.634 120.200 -0.172 0.000 2.244 333 E HA 0.756 5.107 4.350 0.002 0.000 0.266 333 E C -1.194 175.103 176.600 -0.506 0.000 0.914 333 E CA -0.832 55.374 56.400 -0.324 0.000 0.794 333 E CB 3.200 32.684 29.700 -0.360 0.000 1.210 333 E HN 0.636 nan 8.360 nan 0.000 0.414 334 I N 2.812 123.119 120.570 -0.438 0.000 2.404 334 I HA 0.372 4.542 4.170 0.002 0.000 0.293 334 I C -1.230 174.768 176.117 -0.199 0.000 0.992 334 I CA -0.961 60.136 61.300 -0.339 0.000 1.149 334 I CB 0.577 38.426 38.000 -0.252 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.446 335 F N 3.634 123.604 119.950 0.034 0.000 2.368 335 F HA 0.246 4.774 4.527 0.002 0.000 0.308 335 F C 2.080 177.886 175.800 0.009 0.000 1.198 335 F CA -0.530 57.478 58.000 0.014 0.000 1.130 335 F CB 0.529 39.549 39.000 0.034 0.000 1.300 335 F HN 0.575 nan 8.300 nan 0.000 0.537 336 T N -2.424 112.267 114.554 0.228 0.000 2.977 336 T HA -0.174 4.176 4.350 0.002 0.000 0.271 336 T C 1.012 175.774 174.700 0.102 0.000 1.105 336 T CA 1.222 63.388 62.100 0.109 0.000 1.116 336 T CB -0.650 68.253 68.868 0.059 0.000 0.878 336 T HN 0.557 nan 8.240 nan 0.000 0.509 337 N N 1.238 120.024 118.700 0.144 0.000 2.322 337 N HA 0.234 4.975 4.740 0.002 0.000 0.194 337 N C 1.524 177.111 175.510 0.128 0.000 1.126 337 N CA 0.478 53.594 53.050 0.110 0.000 0.845 337 N CB -0.410 38.132 38.487 0.092 0.000 0.976 337 N HN 0.584 nan 8.380 nan 0.000 0.475 338 G N -0.295 108.599 108.800 0.156 0.000 2.205 338 G HA2 -0.299 3.662 3.960 0.002 0.000 0.261 338 G HA3 -0.299 3.662 3.960 0.002 0.000 0.261 338 G C -0.004 175.014 174.900 0.196 0.000 0.980 338 G CA 0.352 45.543 45.100 0.153 0.000 0.632 338 G HN 0.383 nan 8.290 nan 0.000 0.533 339 K N -0.407 120.126 120.400 0.222 0.000 2.126 339 K HA 0.444 4.765 4.320 0.002 0.000 0.257 339 K C -0.007 176.741 176.600 0.246 0.000 1.007 339 K CA -0.415 55.987 56.287 0.192 0.000 0.928 339 K CB 0.600 33.247 32.500 0.245 0.000 1.013 339 K HN 0.203 nan 8.250 nan 0.000 0.473 340 W N 0.541 121.733 121.300 -0.180 0.000 2.516 340 W HA 0.348 5.010 4.660 0.003 0.000 0.343 340 W C 0.294 176.745 176.519 -0.112 0.000 1.094 340 W CA -0.756 56.392 57.345 -0.327 0.000 1.250 340 W CB 0.193 29.290 29.460 -0.604 0.000 1.308 340 W HN 0.525 nan 8.180 nan 0.000 0.588 341 N N 1.583 120.294 118.700 0.017 0.000 2.369 341 N HA 0.140 4.881 4.740 0.002 0.000 0.287 341 N C -1.438 174.169 175.510 0.162 0.000 1.067 341 N CA -0.471 52.656 53.050 0.128 0.000 0.888 341 N CB 1.265 39.730 38.487 -0.037 0.000 1.616 341 N HN 0.341 nan 8.380 nan 0.000 0.482 342 D N 1.504 122.040 120.400 0.226 0.000 2.345 342 D HA 0.349 4.990 4.640 0.002 0.000 0.247 342 D C -0.180 176.209 176.300 0.149 0.000 1.108 342 D CA -0.008 54.111 54.000 0.198 0.000 0.894 342 D CB 1.468 42.385 40.800 0.194 0.000 1.203 342 D HN 0.522 nan 8.370 nan 0.000 0.430 343 R N 0.485 121.084 120.500 0.165 0.000 2.739 343 R HA 0.615 4.956 4.340 0.002 0.000 0.271 343 R C -1.441 174.959 176.300 0.167 0.000 1.010 343 R CA -0.717 55.474 56.100 0.152 0.000 0.897 343 R CB 1.583 31.964 30.300 0.135 0.000 1.236 343 R HN 0.528 nan 8.270 nan 0.000 0.466 344 A N 1.612 124.516 122.820 0.140 0.000 2.548 344 A HA 0.104 4.425 4.320 0.002 0.000 0.247 344 A C 0.913 178.607 177.584 0.183 0.000 1.067 344 A CA 0.001 52.110 52.037 0.119 0.000 0.757 344 A CB -0.451 18.608 19.000 0.099 0.000 0.996 344 A HN 0.946 nan 8.150 nan 0.000 0.504 345 c N 2.415 121.059 118.600 0.072 0.000 2.422 345 c HA -0.025 4.546 4.570 0.002 0.000 0.286 345 c C 2.507 176.685 174.090 0.146 0.000 1.412 345 c CA 0.942 57.274 56.329 0.004 0.000 1.786 345 c CB -1.445 40.963 42.510 -0.170 0.000 1.835 345 c HN 0.995 nan 8.230 nan 0.000 0.533 346 G N 0.026 108.916 108.800 0.150 0.000 2.572 346 G HA2 -0.018 3.943 3.960 0.002 0.000 0.216 346 G HA3 -0.018 3.943 3.960 0.002 0.000 0.216 346 G C 0.618 175.640 174.900 0.203 0.000 1.133 346 G CA 0.197 45.387 45.100 0.150 0.000 0.791 346 G HN 0.462 nan 8.290 nan 0.000 0.538 347 E N 0.693 121.051 120.200 0.264 0.000 2.408 347 E HA 0.202 4.553 4.350 0.002 0.000 0.259 347 E C -0.137 176.635 176.600 0.288 0.000 1.110 347 E CA 0.196 56.728 56.400 0.221 0.000 0.929 347 E CB 0.841 30.637 29.700 0.160 0.000 0.971 347 E HN 0.194 nan 8.360 nan 0.000 0.438 348 K N 2.606 123.096 120.400 0.148 0.000 2.234 348 K HA 0.359 4.680 4.320 0.002 0.000 0.277 348 K C 0.133 176.717 176.600 -0.026 0.000 1.038 348 K CA -0.606 55.766 56.287 0.142 0.000 0.888 348 K CB 1.154 33.720 32.500 0.111 0.000 1.091 348 K HN 0.109 nan 8.250 nan 0.000 0.467 349 R N 1.611 122.049 120.500 -0.104 0.000 2.867 349 R HA 0.344 4.685 4.340 0.002 0.000 0.268 349 R C -0.782 175.468 176.300 -0.083 0.000 1.014 349 R CA -1.383 54.540 56.100 -0.294 0.000 0.946 349 R CB 0.886 30.618 30.300 -0.946 0.000 1.208 349 R HN 0.433 nan 8.270 nan 0.000 0.477 350 L N 1.400 122.565 121.223 -0.096 0.000 2.578 350 L HA 0.025 4.366 4.340 0.002 0.000 0.279 350 L C -0.534 176.311 176.870 -0.041 0.000 1.227 350 L CA 0.429 55.236 54.840 -0.056 0.000 0.900 350 L CB 0.483 42.496 42.059 -0.076 0.000 1.144 350 L HN 0.262 nan 8.230 nan 0.000 0.496 351 V N 6.593 126.461 119.914 -0.078 0.000 2.408 351 V HA 0.331 4.452 4.120 0.002 0.000 0.267 351 V C -0.105 175.917 176.094 -0.120 0.000 1.047 351 V CA -0.393 61.857 62.300 -0.084 0.000 0.937 351 V CB 1.045 32.763 31.823 -0.174 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.776 124.653 119.914 -0.062 0.000 2.525 352 V HA 0.427 4.548 4.120 0.002 0.000 0.299 352 V C -0.137 175.951 176.094 -0.011 0.000 1.034 352 V CA -0.495 61.780 62.300 -0.042 0.000 0.863 352 V CB 1.724 33.498 31.823 -0.080 0.000 0.999 352 V HN 0.945 nan 8.190 nan 0.000 0.423 353 c N 3.692 122.298 118.600 0.011 0.000 2.399 353 c HA 0.786 5.357 4.570 0.002 0.000 0.348 353 c C 0.177 174.199 174.090 -0.113 0.000 1.183 353 c CA -0.738 55.513 56.329 -0.129 0.000 2.023 353 c CB 1.272 43.608 42.510 -0.291 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.554 120.555 120.200 -0.332 0.000 2.212 354 E HA 0.789 5.140 4.350 0.002 0.000 0.268 354 E C -1.633 174.594 176.600 -0.622 0.000 0.902 354 E CA -0.333 55.903 56.400 -0.274 0.000 0.779 354 E CB 1.362 30.976 29.700 -0.143 0.000 1.172 354 E HN 0.527 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.898 119.950 -0.087 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 355 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574