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 1pw9_1_A 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 0.000 177.580 177.584 -0.006 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 205 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 206 S N 0.158 115.855 115.700 -0.006 0.000 2.382 206 S HA -0.078 4.395 4.470 0.004 0.000 0.228 206 S C 1.825 176.420 174.600 -0.008 0.000 1.027 206 S CA 1.792 59.989 58.200 -0.007 0.000 0.991 206 S CB -0.330 62.867 63.200 -0.006 0.000 0.823 206 S HN 0.482 nan 8.310 nan 0.000 0.469 207 L N 2.034 123.252 121.223 -0.008 0.000 2.044 207 L HA 0.193 4.535 4.340 0.004 0.000 0.205 207 L C 2.864 179.727 176.870 -0.010 0.000 1.075 207 L CA 1.609 56.444 54.840 -0.009 0.000 0.747 207 L CB -0.955 41.099 42.059 -0.009 0.000 0.903 207 L HN 0.340 nan 8.230 nan 0.000 0.435 208 R N -0.765 119.729 120.500 -0.010 0.000 2.112 208 R HA -0.232 4.111 4.340 0.004 0.000 0.242 208 R C 2.107 178.400 176.300 -0.012 0.000 1.137 208 R CA 1.788 57.882 56.100 -0.010 0.000 0.944 208 R CB -0.219 30.076 30.300 -0.009 0.000 0.857 208 R HN 0.399 nan 8.270 nan 0.000 0.435 209 Q N 0.374 120.167 119.800 -0.011 0.000 2.170 209 Q HA -0.171 4.171 4.340 0.004 0.000 0.203 209 Q C 1.950 177.941 176.000 -0.015 0.000 0.976 209 Q CA 1.419 57.214 55.803 -0.012 0.000 0.858 209 Q CB -0.175 28.557 28.738 -0.010 0.000 0.907 209 Q HN 0.514 nan 8.270 nan 0.000 0.433 210 Q N -0.424 119.368 119.800 -0.014 0.000 2.119 210 Q HA -0.074 4.268 4.340 0.004 0.000 0.201 210 Q C 2.028 178.017 176.000 -0.019 0.000 0.972 210 Q CA 0.943 56.737 55.803 -0.016 0.000 0.847 210 Q CB 0.314 29.044 28.738 -0.013 0.000 0.903 210 Q HN 0.156 nan 8.270 nan 0.000 0.433 211 V N 0.396 120.299 119.914 -0.019 0.000 2.379 211 V HA -0.205 3.917 4.120 0.004 0.000 0.245 211 V C 2.037 178.115 176.094 -0.026 0.000 1.044 211 V CA 1.868 64.155 62.300 -0.021 0.000 1.036 211 V CB -0.401 31.412 31.823 -0.018 0.000 0.664 211 V HN 0.334 nan 8.190 nan 0.000 0.453 212 E N 0.747 120.931 120.200 -0.025 0.000 2.051 212 E HA -0.182 4.171 4.350 0.004 0.000 0.192 212 E C 2.180 178.754 176.600 -0.043 0.000 0.991 212 E CA 1.693 58.074 56.400 -0.031 0.000 0.799 212 E CB -0.485 29.201 29.700 -0.025 0.000 0.748 212 E HN 0.518 nan 8.360 nan 0.000 0.449 213 A N 0.144 122.942 122.820 -0.037 0.000 1.877 213 A HA -0.138 4.184 4.320 0.004 0.000 0.216 213 A C 2.180 179.732 177.584 -0.053 0.000 1.186 213 A CA 1.436 53.447 52.037 -0.043 0.000 0.620 213 A CB -0.809 18.174 19.000 -0.028 0.000 0.822 213 A HN 0.350 nan 8.150 nan 0.000 0.443 214 L N -0.314 120.884 121.223 -0.042 0.000 2.083 214 L HA -0.185 4.157 4.340 0.004 0.000 0.209 214 L C 2.578 179.416 176.870 -0.053 0.000 1.083 214 L CA 2.475 57.291 54.840 -0.041 0.000 0.752 214 L CB -0.677 41.363 42.059 -0.030 0.000 0.899 214 L HN 0.607 nan 8.230 nan 0.000 0.433 215 Q N -1.299 118.468 119.800 -0.055 0.000 2.124 215 Q HA -0.135 4.207 4.340 0.004 0.000 0.202 215 Q C 2.051 177.992 176.000 -0.098 0.000 0.977 215 Q CA 1.563 57.331 55.803 -0.059 0.000 0.850 215 Q CB -0.365 28.345 28.738 -0.047 0.000 0.901 215 Q HN 0.581 nan 8.270 nan 0.000 0.429 216 G N 0.035 108.750 108.800 -0.141 0.000 2.402 216 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 216 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 216 G C 1.204 175.883 174.900 -0.369 0.000 1.162 216 G CA 0.632 45.563 45.100 -0.283 0.000 0.777 216 G HN 0.361 nan 8.290 nan 0.000 0.539 217 Q N -0.277 119.410 119.800 -0.188 0.000 2.084 217 Q HA -0.076 4.266 4.340 0.004 0.000 0.202 217 Q C 2.861 178.846 176.000 -0.026 0.000 0.978 217 Q CA 1.401 57.155 55.803 -0.082 0.000 0.844 217 Q CB -0.250 28.468 28.738 -0.035 0.000 0.898 217 Q HN 0.388 nan 8.270 nan 0.000 0.426 218 V N 1.059 120.949 119.914 -0.040 0.000 2.358 218 V HA -0.257 3.865 4.120 0.004 0.000 0.246 218 V C 2.087 178.190 176.094 0.014 0.000 1.047 218 V CA 1.753 64.046 62.300 -0.013 0.000 1.035 218 V CB -0.429 31.379 31.823 -0.025 0.000 0.658 218 V HN 0.389 nan 8.190 nan 0.000 0.452 219 Q N -1.191 118.604 119.800 -0.008 0.000 2.230 219 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 219 Q C 2.086 178.170 176.000 0.140 0.000 0.963 219 Q CA 1.342 57.168 55.803 0.038 0.000 0.866 219 Q CB -0.172 28.568 28.738 0.003 0.000 0.931 219 Q HN 0.762 nan 8.270 nan 0.000 0.452 220 H N -0.166 118.921 119.070 0.029 0.000 2.389 220 H HA -0.094 4.464 4.556 0.004 0.000 0.299 220 H C 2.068 177.428 175.328 0.054 0.000 1.081 220 H CA 0.576 56.646 56.048 0.037 0.000 1.345 220 H CB 0.320 30.099 29.762 0.028 0.000 1.393 220 H HN 0.099 nan 8.280 nan 0.000 0.520 221 L N 1.208 122.539 121.223 0.179 0.000 2.056 221 L HA -0.179 4.163 4.340 0.004 0.000 0.207 221 L C 2.194 179.160 176.870 0.160 0.000 1.078 221 L CA 1.496 56.414 54.840 0.130 0.000 0.749 221 L CB -0.378 41.720 42.059 0.064 0.000 0.901 221 L HN 0.214 nan 8.230 nan 0.000 0.433 222 Q N -0.999 118.883 119.800 0.137 0.000 2.096 222 Q HA -0.203 4.140 4.340 0.004 0.000 0.204 222 Q C 2.228 178.340 176.000 0.187 0.000 0.982 222 Q CA 1.714 57.614 55.803 0.162 0.000 0.850 222 Q CB -0.307 28.495 28.738 0.107 0.000 0.901 222 Q HN 0.694 nan 8.270 nan 0.000 0.422 223 A N 0.761 123.671 122.820 0.151 0.000 1.898 223 A HA -0.071 4.251 4.320 0.004 0.000 0.216 223 A C 2.255 179.912 177.584 0.123 0.000 1.181 223 A CA 1.460 53.566 52.037 0.115 0.000 0.620 223 A CB -0.736 18.319 19.000 0.092 0.000 0.819 223 A HN 0.400 nan 8.150 nan 0.000 0.442 224 A N -1.213 121.702 122.820 0.159 0.000 1.902 224 A HA -0.030 4.292 4.320 0.004 0.000 0.217 224 A C 2.045 179.802 177.584 0.290 0.000 1.181 224 A CA 1.613 53.777 52.037 0.211 0.000 0.623 224 A CB -0.702 18.410 19.000 0.188 0.000 0.818 224 A HN 0.654 nan 8.150 nan 0.000 0.443 225 F N 0.746 120.767 119.950 0.119 0.000 2.146 225 F HA -0.101 4.428 4.527 0.004 0.000 0.298 225 F C 2.676 178.542 175.800 0.109 0.000 1.096 225 F CA 1.597 59.662 58.000 0.108 0.000 1.275 225 F CB -0.513 38.518 39.000 0.051 0.000 1.008 225 F HN 0.226 nan 8.300 nan 0.000 0.480 226 S N -0.351 115.355 115.700 0.010 0.000 2.370 226 S HA -0.287 4.185 4.470 0.004 0.000 0.226 226 S C 2.174 176.695 174.600 -0.133 0.000 1.033 226 S CA 1.675 59.818 58.200 -0.096 0.000 1.011 226 S CB -0.574 62.638 63.200 0.019 0.000 0.852 226 S HN 0.699 nan 8.310 nan 0.000 0.457 227 Q N -1.089 118.672 119.800 -0.066 0.000 2.046 227 Q HA -0.142 4.200 4.340 0.004 0.000 0.200 227 Q C 1.712 177.588 176.000 -0.206 0.000 0.975 227 Q CA 1.727 57.455 55.803 -0.125 0.000 0.836 227 Q CB -0.316 28.352 28.738 -0.116 0.000 0.896 227 Q HN 0.734 nan 8.270 nan 0.000 0.428 228 Y N 0.674 120.880 120.300 -0.155 0.000 2.421 228 Y HA -0.140 4.413 4.550 0.004 0.000 0.292 228 Y C 2.316 178.078 175.900 -0.231 0.000 1.136 228 Y CA 1.404 59.412 58.100 -0.154 0.000 1.255 228 Y CB 0.090 38.489 38.460 -0.102 0.000 0.991 228 Y HN 0.115 nan 8.280 nan 0.000 0.552 229 K N 0.513 120.746 120.400 -0.279 0.000 2.103 229 K HA -0.144 4.178 4.320 0.004 0.000 0.204 229 K C 1.908 178.418 176.600 -0.149 0.000 1.052 229 K CA 1.116 57.216 56.287 -0.312 0.000 0.945 229 K CB 0.036 32.233 32.500 -0.505 0.000 0.722 229 K HN 0.165 nan 8.250 nan 0.000 0.443 230 K N 0.270 120.587 120.400 -0.138 0.000 2.057 230 K HA -0.091 4.231 4.320 0.004 0.000 0.206 230 K C 2.009 178.584 176.600 -0.042 0.000 1.050 230 K CA 1.316 57.555 56.287 -0.081 0.000 0.935 230 K CB -0.032 32.407 32.500 -0.100 0.000 0.715 230 K HN 0.000 nan 8.250 nan 0.000 0.439 231 V N 1.602 121.463 119.914 -0.088 0.000 2.343 231 V HA -0.252 3.870 4.120 0.004 0.000 0.247 231 V C 2.376 178.497 176.094 0.046 0.000 1.051 231 V CA 2.144 64.416 62.300 -0.047 0.000 1.036 231 V CB -0.464 31.255 31.823 -0.175 0.000 0.654 231 V HN 0.385 nan 8.190 nan 0.000 0.451 232 E N 0.800 121.011 120.200 0.018 0.000 2.085 232 E HA -0.214 4.139 4.350 0.004 0.000 0.194 232 E C 1.932 178.553 176.600 0.036 0.000 0.994 232 E CA 1.679 58.096 56.400 0.030 0.000 0.801 232 E CB -0.485 29.216 29.700 0.002 0.000 0.743 232 E HN 0.584 nan 8.360 nan 0.000 0.453 233 L N -0.278 120.970 121.223 0.042 0.000 2.465 233 L HA 0.043 4.385 4.340 0.004 0.000 0.224 233 L C 0.673 177.602 176.870 0.098 0.000 1.145 233 L CA -0.164 54.711 54.840 0.059 0.000 0.834 233 L CB -0.259 41.832 42.059 0.053 0.000 0.944 233 L HN 0.126 nan 8.230 nan 0.000 0.451 234 F N 2.915 122.852 119.950 -0.022 0.000 2.411 234 F HA 0.328 4.856 4.527 0.002 0.000 0.350 234 F C -1.646 174.147 175.800 -0.012 0.000 1.114 234 F CA -2.337 55.652 58.000 -0.018 0.000 1.135 234 F CB 0.938 39.919 39.000 -0.031 0.000 1.120 234 F HN -0.181 nan 8.300 nan 0.000 0.495 235 P HA 0.168 nan 4.420 nan 0.000 0.282 235 P C -0.360 176.786 177.300 -0.256 0.000 1.327 235 P CA 0.303 62.982 63.100 -0.701 0.000 0.949 235 P CB 0.426 31.551 31.700 -0.958 0.000 1.445 236 N N 0.170 118.773 118.700 -0.162 0.000 2.236 236 N HA 0.142 4.884 4.740 0.004 0.000 0.196 236 N C 0.865 176.371 175.510 -0.007 0.000 1.114 236 N CA 0.321 53.324 53.050 -0.078 0.000 0.859 236 N CB 1.070 39.511 38.487 -0.075 0.000 0.982 236 N HN 0.167 nan 8.380 nan 0.000 0.493 237 G N -0.167 108.646 108.800 0.021 0.000 2.537 237 G HA2 0.569 4.531 3.960 0.004 0.000 0.308 237 G HA3 0.569 4.531 3.960 0.004 0.000 0.308 237 G C -0.999 173.960 174.900 0.098 0.000 1.237 237 G CA -0.200 44.948 45.100 0.079 0.000 0.968 237 G HN -0.162 nan 8.290 nan 0.000 0.481 238 Q N 0.117 120.007 119.800 0.150 0.000 2.271 238 Q HA 0.451 4.793 4.340 0.004 0.000 0.268 238 Q C -0.660 175.427 176.000 0.145 0.000 1.021 238 Q CA -0.630 55.266 55.803 0.156 0.000 0.802 238 Q CB 2.012 30.873 28.738 0.204 0.000 1.282 238 Q HN 0.786 nan 8.270 nan 0.000 0.431 239 S N 0.233 115.984 115.700 0.085 0.000 2.475 239 S HA 0.775 5.248 4.470 0.004 0.000 0.298 239 S C -0.420 174.199 174.600 0.032 0.000 1.119 239 S CA -0.727 57.494 58.200 0.035 0.000 1.085 239 S CB 1.903 65.115 63.200 0.020 0.000 1.028 239 S HN 0.348 nan 8.310 nan 0.000 0.489 240 V N 3.763 123.669 119.914 -0.013 0.000 2.567 240 V HA 0.672 4.795 4.120 0.004 0.000 0.298 240 V C 0.695 176.764 176.094 -0.043 0.000 1.047 240 V CA 0.855 63.152 62.300 -0.005 0.000 0.880 240 V CB 0.584 32.429 31.823 0.038 0.000 1.009 240 V HN 1.880 nan 8.190 nan 0.000 0.429 241 G N 6.187 114.973 108.800 -0.023 0.000 2.591 241 G HA2 -0.286 3.677 3.960 0.004 0.000 0.298 241 G HA3 -0.286 3.677 3.960 0.004 0.000 0.298 241 G C 0.375 175.257 174.900 -0.030 0.000 1.195 241 G CA 0.807 45.890 45.100 -0.028 0.000 0.989 241 G HN 0.931 nan 8.290 nan 0.000 0.551 242 E N 0.796 120.971 120.200 -0.042 0.000 2.476 242 E HA 0.208 4.560 4.350 0.004 0.000 0.196 242 E C 0.864 177.429 176.600 -0.058 0.000 1.029 242 E CA 0.080 56.461 56.400 -0.032 0.000 0.896 242 E CB 0.508 30.194 29.700 -0.023 0.000 1.012 242 E HN 0.448 nan 8.360 nan 0.000 0.475 243 K N 1.548 121.880 120.400 -0.114 0.000 2.123 243 K HA 0.440 4.762 4.320 0.004 0.000 0.259 243 K C -0.911 175.557 176.600 -0.219 0.000 0.960 243 K CA -0.403 55.760 56.287 -0.206 0.000 0.872 243 K CB 0.968 33.259 32.500 -0.349 0.000 1.079 243 K HN -0.082 nan 8.250 nan 0.000 0.440 244 I N 4.107 124.560 120.570 -0.195 0.000 2.447 244 I HA 0.284 4.457 4.170 0.004 0.000 0.287 244 I C -1.122 174.954 176.117 -0.069 0.000 1.023 244 I CA -0.862 60.393 61.300 -0.075 0.000 1.083 244 I CB 1.245 39.293 38.000 0.080 0.000 1.245 244 I HN 0.500 nan 8.210 nan 0.000 0.434 245 F N 5.218 125.220 119.950 0.087 0.000 2.404 245 F HA 0.560 5.089 4.527 0.002 0.000 0.339 245 F C 0.223 176.079 175.800 0.094 0.000 1.105 245 F CA -0.683 57.352 58.000 0.058 0.000 1.087 245 F CB 1.462 40.472 39.000 0.018 0.000 1.143 245 F HN 0.269 nan 8.300 nan 0.000 0.491 246 K N 1.256 121.847 120.400 0.319 0.000 2.553 246 K HA 0.370 4.693 4.320 0.004 0.000 0.250 246 K C -0.953 175.718 176.600 0.119 0.000 0.953 246 K CA -0.474 55.943 56.287 0.216 0.000 0.800 246 K CB 1.827 34.495 32.500 0.280 0.000 1.243 246 K HN 0.650 nan 8.250 nan 0.000 0.435 247 T N 2.120 116.690 114.554 0.026 0.000 2.882 247 T HA 0.454 4.807 4.350 0.004 0.000 0.287 247 T C 0.995 175.617 174.700 -0.130 0.000 0.992 247 T CA 0.059 62.120 62.100 -0.065 0.000 1.076 247 T CB 1.264 70.080 68.868 -0.087 0.000 0.961 247 T HN 0.665 nan 8.240 nan 0.000 0.490 248 A N 2.651 125.300 122.820 -0.284 0.000 2.067 248 A HA 0.408 4.730 4.320 0.004 0.000 0.217 248 A C 1.887 179.162 177.584 -0.515 0.000 1.156 248 A CA 1.177 52.912 52.037 -0.504 0.000 0.683 248 A CB -0.901 17.485 19.000 -1.023 0.000 0.808 248 A HN 1.813 nan 8.150 nan 0.000 0.455 249 G N -2.239 106.337 108.800 -0.372 0.000 2.194 249 G HA2 -0.211 3.752 3.960 0.004 0.000 0.236 249 G HA3 -0.211 3.752 3.960 0.004 0.000 0.236 249 G C 0.111 174.980 174.900 -0.052 0.000 0.987 249 G CA 0.381 45.384 45.100 -0.162 0.000 0.635 249 G HN 1.303 nan 8.290 nan 0.000 0.520 250 F N -0.270 119.686 119.950 0.010 0.000 2.640 250 F HA 0.870 5.400 4.527 0.005 0.000 0.324 250 F C 0.088 175.899 175.800 0.018 0.000 1.077 250 F CA -1.662 56.345 58.000 0.012 0.000 0.965 250 F CB 1.082 40.091 39.000 0.015 0.000 1.351 250 F HN 0.587 nan 8.300 nan 0.000 0.487 251 V N -0.370 119.755 119.914 0.352 0.000 2.713 251 V HA 0.835 4.957 4.120 0.004 0.000 0.307 251 V C -0.780 175.492 176.094 0.297 0.000 1.052 251 V CA -0.753 61.688 62.300 0.236 0.000 0.967 251 V CB 1.567 33.461 31.823 0.119 0.000 1.019 251 V HN 0.877 nan 8.190 nan 0.000 0.459 252 K N 2.557 123.116 120.400 0.265 0.000 2.575 252 K HA 0.553 4.875 4.320 0.004 0.000 0.279 252 K C -3.129 173.654 176.600 0.305 0.000 0.969 252 K CA -1.658 54.777 56.287 0.246 0.000 0.868 252 K CB 2.483 35.136 32.500 0.256 0.000 1.457 252 K HN 0.443 nan 8.250 nan 0.000 0.426 253 P HA 0.122 nan 4.420 nan 0.000 0.272 253 P C 0.639 178.063 177.300 0.207 0.000 1.240 253 P CA -0.371 62.912 63.100 0.305 0.000 0.791 253 P CB 0.333 32.139 31.700 0.176 0.000 0.978 254 F N 1.621 121.451 119.950 -0.201 0.000 2.063 254 F HA -0.301 4.228 4.527 0.003 0.000 0.298 254 F C 2.006 177.648 175.800 -0.264 0.000 1.109 254 F CA 2.509 60.120 58.000 -0.649 0.000 1.212 254 F CB -1.185 37.235 39.000 -0.966 0.000 0.973 254 F HN 0.210 nan 8.300 nan 0.000 0.480 255 T N -0.116 114.385 114.554 -0.088 0.000 2.720 255 T HA -0.216 4.136 4.350 0.004 0.000 0.268 255 T C 1.611 176.210 174.700 -0.168 0.000 1.037 255 T CA 1.862 63.879 62.100 -0.138 0.000 1.144 255 T CB -0.323 68.556 68.868 0.019 0.000 0.864 255 T HN 0.260 nan 8.240 nan 0.000 0.444 256 E N 1.083 121.237 120.200 -0.076 0.000 2.106 256 E HA 0.105 4.458 4.350 0.004 0.000 0.192 256 E C 2.380 178.953 176.600 -0.045 0.000 0.984 256 E CA 0.969 57.350 56.400 -0.030 0.000 0.806 256 E CB -0.479 29.240 29.700 0.031 0.000 0.750 256 E HN 0.481 nan 8.360 nan 0.000 0.458 257 A N 0.716 123.489 122.820 -0.078 0.000 1.902 257 A HA -0.288 4.034 4.320 0.004 0.000 0.217 257 A C 2.184 179.646 177.584 -0.202 0.000 1.181 257 A CA 1.814 53.807 52.037 -0.073 0.000 0.623 257 A CB -0.600 18.389 19.000 -0.019 0.000 0.818 257 A HN 0.288 nan 8.150 nan 0.000 0.443 258 Q N -1.023 118.520 119.800 -0.428 0.000 2.084 258 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 258 Q C 1.959 177.826 176.000 -0.222 0.000 0.978 258 Q CA 1.691 57.230 55.803 -0.440 0.000 0.844 258 Q CB -0.213 28.093 28.738 -0.720 0.000 0.898 258 Q HN 0.524 nan 8.270 nan 0.000 0.426 259 L N 0.411 121.537 121.223 -0.162 0.000 2.093 259 L HA -0.105 4.237 4.340 0.004 0.000 0.208 259 L C 1.984 178.832 176.870 -0.036 0.000 1.085 259 L CA 1.379 56.172 54.840 -0.079 0.000 0.755 259 L CB -0.358 41.671 42.059 -0.051 0.000 0.904 259 L HN 0.295 nan 8.230 nan 0.000 0.435 260 L N -1.696 119.515 121.223 -0.020 0.000 2.046 260 L HA -0.297 4.045 4.340 0.004 0.000 0.208 260 L C 2.564 179.445 176.870 0.019 0.000 1.077 260 L CA 1.527 56.387 54.840 0.033 0.000 0.747 260 L CB -0.653 41.455 42.059 0.081 0.000 0.896 260 L HN 0.382 nan 8.230 nan 0.000 0.432 261 c N -0.735 117.840 118.600 -0.042 0.000 2.453 261 c HA -0.147 4.426 4.570 0.004 0.000 0.277 261 c C 3.074 177.128 174.090 -0.059 0.000 1.262 261 c CA 1.367 57.646 56.329 -0.082 0.000 1.718 261 c CB -1.088 41.324 42.510 -0.162 0.000 2.031 261 c HN 0.669 nan 8.230 nan 0.000 0.480 262 T N -0.501 114.019 114.554 -0.058 0.000 2.746 262 T HA -0.242 4.110 4.350 0.004 0.000 0.267 262 T C 1.607 176.314 174.700 0.010 0.000 1.039 262 T CA 1.483 63.564 62.100 -0.032 0.000 1.142 262 T CB -0.544 68.301 68.868 -0.039 0.000 0.866 262 T HN 0.642 nan 8.240 nan 0.000 0.444 263 Q N 0.920 120.731 119.800 0.019 0.000 2.224 263 Q HA 0.170 4.513 4.340 0.004 0.000 0.203 263 Q C 2.474 178.517 176.000 0.073 0.000 0.970 263 Q CA 1.131 56.956 55.803 0.038 0.000 0.865 263 Q CB -0.303 28.455 28.738 0.034 0.000 0.922 263 Q HN 0.754 nan 8.270 nan 0.000 0.445 264 A N -0.155 122.733 122.820 0.113 0.000 2.238 264 A HA 0.278 4.600 4.320 0.004 0.000 0.208 264 A C 1.403 179.155 177.584 0.280 0.000 1.177 264 A CA 0.784 52.945 52.037 0.206 0.000 0.804 264 A CB -0.149 19.048 19.000 0.328 0.000 0.823 264 A HN 0.435 nan 8.150 nan 0.000 0.482 265 G N -2.641 106.266 108.800 0.179 0.000 2.131 265 G HA2 0.060 4.022 3.960 0.004 0.000 0.223 265 G HA3 0.060 4.022 3.960 0.004 0.000 0.223 265 G C 0.648 175.652 174.900 0.173 0.000 0.990 265 G CA 0.371 45.571 45.100 0.166 0.000 0.671 265 G HN 1.447 nan 8.290 nan 0.000 0.521 266 G N -0.966 107.859 108.800 0.040 0.000 3.247 266 G HA2 0.908 4.871 3.960 0.004 0.000 0.199 266 G HA3 0.908 4.871 3.960 0.004 0.000 0.199 266 G C -0.448 174.325 174.900 -0.212 0.000 1.172 266 G CA 0.523 45.486 45.100 -0.228 0.000 0.844 266 G HN 1.328 nan 8.290 nan 0.000 0.619 267 Q N -1.399 118.222 119.800 -0.297 0.000 2.630 267 Q HA 0.540 4.882 4.340 0.004 0.000 0.295 267 Q C -1.319 174.577 176.000 -0.174 0.000 0.944 267 Q CA -0.936 54.761 55.803 -0.176 0.000 0.766 267 Q CB 1.329 30.009 28.738 -0.097 0.000 1.471 267 Q HN 0.422 nan 8.270 nan 0.000 0.416 268 L N 1.523 122.680 121.223 -0.111 0.000 2.499 268 L HA 0.298 4.640 4.340 0.004 0.000 0.281 268 L C 0.488 177.365 176.870 0.012 0.000 1.234 268 L CA 0.076 54.876 54.840 -0.066 0.000 0.839 268 L CB 0.447 42.472 42.059 -0.058 0.000 1.104 268 L HN 0.890 nan 8.230 nan 0.000 0.500 269 A N 2.579 125.431 122.820 0.053 0.000 2.580 269 A HA 0.138 4.460 4.320 0.004 0.000 0.244 269 A C 0.300 177.975 177.584 0.153 0.000 1.045 269 A CA 0.232 52.381 52.037 0.185 0.000 0.761 269 A CB -0.182 18.794 19.000 -0.039 0.000 0.962 269 A HN 0.651 nan 8.150 nan 0.000 0.512 270 S N 5.348 121.210 115.700 0.271 0.000 2.060 270 S HA 0.354 4.826 4.470 0.004 0.000 0.156 270 S C -2.775 172.003 174.600 0.297 0.000 1.690 270 S CA -0.896 57.444 58.200 0.234 0.000 1.238 270 S CB 0.663 63.969 63.200 0.178 0.000 1.150 270 S HN 0.698 nan 8.310 nan 0.000 0.437 271 P HA 0.165 nan 4.420 nan 0.000 0.266 271 P C -0.142 177.357 177.300 0.331 0.000 1.215 271 P CA -0.082 63.229 63.100 0.351 0.000 0.763 271 P CB 0.605 32.510 31.700 0.341 0.000 0.806 272 R N 1.220 121.792 120.500 0.121 0.000 2.509 272 R HA 0.225 4.568 4.340 0.004 0.000 0.300 272 R C 0.470 176.686 176.300 -0.140 0.000 0.985 272 R CA 0.001 56.165 56.100 0.107 0.000 1.092 272 R CB 0.416 30.736 30.300 0.034 0.000 1.237 272 R HN 0.645 nan 8.270 nan 0.000 0.546 273 S N -2.453 112.911 115.700 -0.560 0.000 2.587 273 S HA 0.443 4.915 4.470 0.004 0.000 0.269 273 S C 0.468 174.474 174.600 -0.991 0.000 1.154 273 S CA -0.408 57.370 58.200 -0.702 0.000 0.824 273 S CB 1.441 64.493 63.200 -0.248 0.000 1.118 273 S HN -0.032 nan 8.310 nan 0.000 0.462 274 A N 1.210 123.671 122.820 -0.598 0.000 1.933 274 A HA 0.263 4.585 4.320 0.004 0.000 0.218 274 A C 2.304 179.804 177.584 -0.140 0.000 1.175 274 A CA 2.156 54.045 52.037 -0.247 0.000 0.628 274 A CB -1.602 17.392 19.000 -0.009 0.000 0.814 274 A HN 1.645 nan 8.150 nan 0.000 0.444 275 A N -0.260 122.490 122.820 -0.117 0.000 1.902 275 A HA -0.166 4.157 4.320 0.004 0.000 0.217 275 A C 1.951 179.536 177.584 0.001 0.000 1.181 275 A CA 1.596 53.609 52.037 -0.040 0.000 0.623 275 A CB -0.477 18.504 19.000 -0.032 0.000 0.818 275 A HN 0.631 nan 8.150 nan 0.000 0.443 276 E N -0.686 119.505 120.200 -0.016 0.000 2.106 276 E HA -0.186 4.166 4.350 0.004 0.000 0.192 276 E C 1.925 178.631 176.600 0.177 0.000 0.984 276 E CA 1.128 57.619 56.400 0.152 0.000 0.806 276 E CB -0.217 29.564 29.700 0.134 0.000 0.750 276 E HN 0.670 nan 8.360 nan 0.000 0.458 277 N N 0.685 119.403 118.700 0.029 0.000 2.166 277 N HA -0.140 4.602 4.740 0.004 0.000 0.186 277 N C 1.656 177.196 175.510 0.050 0.000 1.019 277 N CA 1.351 54.451 53.050 0.084 0.000 0.856 277 N CB -0.036 38.554 38.487 0.172 0.000 0.993 277 N HN 0.134 nan 8.380 nan 0.000 0.426 278 A N 0.217 123.062 122.820 0.041 0.000 1.902 278 A HA 0.027 4.349 4.320 0.004 0.000 0.217 278 A C 2.289 179.896 177.584 0.039 0.000 1.181 278 A CA 1.801 53.861 52.037 0.038 0.000 0.623 278 A CB -1.143 17.876 19.000 0.032 0.000 0.818 278 A HN 0.403 nan 8.150 nan 0.000 0.443 279 A N -0.534 122.332 122.820 0.076 0.000 1.898 279 A HA -0.002 4.320 4.320 0.004 0.000 0.216 279 A C 2.129 179.731 177.584 0.029 0.000 1.181 279 A CA 1.697 53.804 52.037 0.115 0.000 0.620 279 A CB -0.600 18.549 19.000 0.247 0.000 0.819 279 A HN 0.724 nan 8.150 nan 0.000 0.442 280 L N -0.054 121.075 121.223 -0.156 0.000 2.056 280 L HA -0.179 4.164 4.340 0.004 0.000 0.207 280 L C 2.464 179.204 176.870 -0.216 0.000 1.078 280 L CA 2.629 57.174 54.840 -0.492 0.000 0.749 280 L CB -0.779 40.779 42.059 -0.834 0.000 0.901 280 L HN 0.606 nan 8.230 nan 0.000 0.433 281 Q N -0.945 118.796 119.800 -0.098 0.000 2.181 281 Q HA -0.277 4.065 4.340 0.004 0.000 0.205 281 Q C 2.154 178.140 176.000 -0.023 0.000 0.980 281 Q CA 1.879 57.661 55.803 -0.034 0.000 0.862 281 Q CB -0.111 28.637 28.738 0.017 0.000 0.905 281 Q HN 0.695 nan 8.270 nan 0.000 0.429 282 Q N -0.057 119.734 119.800 -0.016 0.000 2.096 282 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 282 Q C 2.173 178.166 176.000 -0.012 0.000 0.982 282 Q CA 1.354 57.158 55.803 0.001 0.000 0.850 282 Q CB -0.006 28.745 28.738 0.023 0.000 0.901 282 Q HN 0.450 nan 8.270 nan 0.000 0.422 283 L N -0.400 120.801 121.223 -0.035 0.000 2.109 283 L HA -0.141 4.202 4.340 0.004 0.000 0.207 283 L C 2.278 179.117 176.870 -0.051 0.000 1.086 283 L CA 0.557 55.370 54.840 -0.044 0.000 0.760 283 L CB -0.244 41.778 42.059 -0.061 0.000 0.910 283 L HN 0.099 nan 8.230 nan 0.000 0.437 284 V N -0.814 119.064 119.914 -0.060 0.000 2.358 284 V HA -0.226 3.896 4.120 0.004 0.000 0.246 284 V C 2.377 178.461 176.094 -0.017 0.000 1.047 284 V CA 1.309 63.583 62.300 -0.044 0.000 1.035 284 V CB -0.099 31.700 31.823 -0.040 0.000 0.658 284 V HN 0.184 nan 8.190 nan 0.000 0.452 285 V N 0.214 120.123 119.914 -0.008 0.000 2.358 285 V HA -0.205 3.917 4.120 0.004 0.000 0.246 285 V C 2.697 178.788 176.094 -0.004 0.000 1.047 285 V CA 1.901 64.202 62.300 0.002 0.000 1.035 285 V CB -0.973 30.856 31.823 0.009 0.000 0.658 285 V HN 0.550 nan 8.190 nan 0.000 0.452 286 A N -0.518 122.296 122.820 -0.010 0.000 1.933 286 A HA -0.183 4.139 4.320 0.004 0.000 0.218 286 A C 2.190 179.760 177.584 -0.022 0.000 1.175 286 A CA 1.569 53.597 52.037 -0.015 0.000 0.628 286 A CB -0.291 18.695 19.000 -0.023 0.000 0.814 286 A HN 0.410 nan 8.150 nan 0.000 0.444 287 K N -1.299 119.085 120.400 -0.027 0.000 2.400 287 K HA 0.014 4.336 4.320 0.004 0.000 0.194 287 K C 0.347 176.938 176.600 -0.015 0.000 1.033 287 K CA 0.506 56.777 56.287 -0.026 0.000 1.021 287 K CB -0.253 32.225 32.500 -0.037 0.000 0.808 287 K HN 0.507 nan 8.250 nan 0.000 0.505 288 N N 2.074 120.768 118.700 -0.010 0.000 2.740 288 N HA -0.166 4.576 4.740 0.004 0.000 0.248 288 N C -1.430 174.079 175.510 -0.001 0.000 1.062 288 N CA 0.646 53.695 53.050 -0.003 0.000 0.704 288 N CB -0.609 37.876 38.487 -0.003 0.000 0.968 288 N HN 0.169 nan 8.380 nan 0.000 0.547 289 E N -0.617 119.580 120.200 -0.006 0.000 2.278 289 E HA 0.501 4.853 4.350 0.004 0.000 0.272 289 E C -0.412 176.178 176.600 -0.017 0.000 0.890 289 E CA -0.480 55.915 56.400 -0.009 0.000 0.770 289 E CB 1.445 31.134 29.700 -0.019 0.000 1.212 289 E HN 0.373 nan 8.360 nan 0.000 0.415 290 A N 2.110 124.931 122.820 0.002 0.000 2.531 290 A HA 0.495 4.817 4.320 0.004 0.000 0.236 290 A C 0.044 177.550 177.584 -0.130 0.000 1.062 290 A CA 0.410 52.439 52.037 -0.013 0.000 0.760 290 A CB 0.301 19.338 19.000 0.062 0.000 0.995 290 A HN 0.584 nan 8.150 nan 0.000 0.501 291 A N 1.486 124.207 122.820 -0.165 0.000 2.354 291 A HA 0.760 5.082 4.320 0.004 0.000 0.321 291 A C -0.685 176.781 177.584 -0.196 0.000 1.125 291 A CA -0.552 51.378 52.037 -0.178 0.000 0.799 291 A CB 0.529 19.449 19.000 -0.132 0.000 1.293 291 A HN 0.654 nan 8.150 nan 0.000 0.452 292 F N 0.726 120.635 119.950 -0.068 0.000 2.399 292 F HA 0.477 5.006 4.527 0.004 0.000 0.342 292 F C 0.550 176.294 175.800 -0.093 0.000 1.106 292 F CA -0.216 57.763 58.000 -0.034 0.000 1.196 292 F CB 0.834 39.899 39.000 0.109 0.000 1.163 292 F HN 0.356 nan 8.300 nan 0.000 0.547 293 L N 1.529 122.824 121.223 0.121 0.000 2.376 293 L HA 0.323 4.665 4.340 0.004 0.000 0.267 293 L C 1.249 178.192 176.870 0.121 0.000 1.035 293 L CA -0.442 54.361 54.840 -0.062 0.000 0.800 293 L CB 1.476 43.288 42.059 -0.411 0.000 1.290 293 L HN 0.686 nan 8.230 nan 0.000 0.462 294 S N -0.562 115.199 115.700 0.102 0.000 2.496 294 S HA 0.067 4.539 4.470 0.004 0.000 0.224 294 S C 0.604 175.348 174.600 0.240 0.000 0.996 294 S CA -0.045 58.279 58.200 0.206 0.000 0.927 294 S CB -0.131 63.160 63.200 0.152 0.000 0.774 294 S HN 0.427 nan 8.310 nan 0.000 0.524 295 M N 2.999 122.663 119.600 0.106 0.000 2.233 295 M HA 0.434 4.916 4.480 0.004 0.000 0.350 295 M C 0.356 176.733 176.300 0.129 0.000 1.176 295 M CA 0.314 55.663 55.300 0.081 0.000 1.150 295 M CB 1.138 33.720 32.600 -0.030 0.000 1.530 295 M HN 0.379 nan 8.290 nan 0.000 0.459 296 T N -2.329 112.286 114.554 0.100 0.000 2.864 296 T HA 0.619 4.971 4.350 0.004 0.000 0.299 296 T C -0.838 173.681 174.700 -0.301 0.000 1.166 296 T CA -0.946 61.124 62.100 -0.050 0.000 1.007 296 T CB 1.631 70.352 68.868 -0.245 0.000 1.219 296 T HN 0.753 nan 8.240 nan 0.000 0.506 297 D N 0.263 120.253 120.400 -0.683 0.000 2.788 297 D HA 0.242 4.885 4.640 0.004 0.000 0.289 297 D C 0.875 176.929 176.300 -0.409 0.000 1.340 297 D CA -0.497 53.050 54.000 -0.755 0.000 0.831 297 D CB 0.089 40.048 40.800 -1.402 0.000 1.103 297 D HN 0.352 nan 8.370 nan 0.000 0.476 298 S N 0.580 116.114 115.700 -0.276 0.000 2.383 298 S HA -0.155 4.317 4.470 0.004 0.000 0.227 298 S C 1.703 176.223 174.600 -0.132 0.000 1.026 298 S CA 1.085 59.177 58.200 -0.180 0.000 0.981 298 S CB 0.117 63.234 63.200 -0.138 0.000 0.818 298 S HN 0.436 nan 8.310 nan 0.000 0.472 299 K N 0.713 121.042 120.400 -0.119 0.000 2.062 299 K HA -0.002 4.321 4.320 0.004 0.000 0.205 299 K C -0.348 176.200 176.600 -0.088 0.000 1.051 299 K CA 1.045 57.283 56.287 -0.082 0.000 0.941 299 K CB 0.196 32.661 32.500 -0.059 0.000 0.719 299 K HN 0.158 nan 8.250 nan 0.000 0.440 300 T N 1.407 115.890 114.554 -0.118 0.000 2.985 300 T HA 0.091 4.443 4.350 0.004 0.000 0.315 300 T C -1.611 172.992 174.700 -0.161 0.000 1.001 300 T CA -0.693 61.341 62.100 -0.110 0.000 1.016 300 T CB 1.499 70.319 68.868 -0.080 0.000 0.993 300 T HN 0.129 nan 8.240 nan 0.000 0.454 301 E N 1.896 122.008 120.200 -0.147 0.000 2.558 301 E HA 0.319 4.672 4.350 0.004 0.000 0.255 301 E C 1.408 177.914 176.600 -0.158 0.000 0.968 301 E CA 1.746 58.044 56.400 -0.171 0.000 0.939 301 E CB -0.298 29.334 29.700 -0.113 0.000 0.921 301 E HN 0.914 nan 8.360 nan 0.000 0.477 302 G N 4.365 113.039 108.800 -0.210 0.000 2.241 302 G HA2 -0.305 3.657 3.960 0.004 0.000 0.244 302 G HA3 -0.305 3.657 3.960 0.004 0.000 0.244 302 G C 0.232 175.093 174.900 -0.065 0.000 0.998 302 G CA 0.370 45.408 45.100 -0.103 0.000 0.621 302 G HN 0.585 nan 8.290 nan 0.000 0.519 303 K N 0.768 121.069 120.400 -0.166 0.000 2.414 303 K HA 0.572 4.894 4.320 0.004 0.000 0.251 303 K C -0.743 175.761 176.600 -0.159 0.000 1.037 303 K CA -0.837 55.407 56.287 -0.072 0.000 0.980 303 K CB -0.090 32.377 32.500 -0.055 0.000 1.280 303 K HN 0.012 nan 8.250 nan 0.000 0.451 304 F N 2.183 122.155 119.950 0.037 0.000 2.456 304 F HA 0.134 4.664 4.527 0.005 0.000 0.358 304 F C 1.187 176.949 175.800 -0.063 0.000 1.095 304 F CA 0.386 58.403 58.000 0.028 0.000 1.216 304 F CB 1.325 40.427 39.000 0.171 0.000 1.125 304 F HN 0.422 nan 8.300 nan 0.000 0.549 305 T N 0.113 114.675 114.554 0.013 0.000 2.901 305 T HA 0.573 4.926 4.350 0.004 0.000 0.293 305 T C -0.851 173.789 174.700 -0.100 0.000 1.084 305 T CA -0.895 61.158 62.100 -0.080 0.000 1.008 305 T CB 1.060 69.926 68.868 -0.003 0.000 1.170 305 T HN 0.242 nan 8.240 nan 0.000 0.509 306 Y N 1.055 121.422 120.300 0.112 0.000 2.295 306 Y HA 0.343 4.895 4.550 0.003 0.000 0.331 306 Y C -1.278 174.666 175.900 0.073 0.000 1.311 306 Y CA -1.908 56.248 58.100 0.093 0.000 1.430 306 Y CB -0.059 38.450 38.460 0.081 0.000 1.339 306 Y HN 0.436 nan 8.280 nan 0.000 0.552 307 P HA -0.206 nan 4.420 nan 0.000 0.217 307 P C 1.344 178.713 177.300 0.115 0.000 1.148 307 P CA 2.544 65.730 63.100 0.144 0.000 0.834 307 P CB -0.189 31.576 31.700 0.108 0.000 0.783 308 T N -5.320 109.315 114.554 0.134 0.000 3.072 308 T HA 0.142 4.494 4.350 0.004 0.000 0.266 308 T C 1.638 176.397 174.700 0.098 0.000 1.127 308 T CA 1.052 63.211 62.100 0.098 0.000 1.107 308 T CB -0.944 67.976 68.868 0.087 0.000 0.910 308 T HN 0.277 nan 8.240 nan 0.000 0.513 309 G N 0.957 109.828 108.800 0.119 0.000 2.194 309 G HA2 -0.246 3.717 3.960 0.004 0.000 0.236 309 G HA3 -0.246 3.717 3.960 0.004 0.000 0.236 309 G C -0.138 174.828 174.900 0.109 0.000 0.987 309 G CA 0.142 45.294 45.100 0.087 0.000 0.635 309 G HN 0.895 nan 8.290 nan 0.000 0.520 310 E N 1.398 121.704 120.200 0.177 0.000 2.373 310 E HA 0.492 4.845 4.350 0.004 0.000 0.267 310 E C 0.408 177.148 176.600 0.234 0.000 1.032 310 E CA 0.056 56.587 56.400 0.219 0.000 0.889 310 E CB 0.415 30.275 29.700 0.265 0.000 0.984 310 E HN 0.140 nan 8.360 nan 0.000 0.425 311 S N 3.071 118.871 115.700 0.165 0.000 2.584 311 S HA 0.147 4.619 4.470 0.004 0.000 0.270 311 S C 0.291 174.971 174.600 0.133 0.000 1.346 311 S CA -0.607 57.656 58.200 0.105 0.000 1.018 311 S CB 0.372 63.633 63.200 0.103 0.000 0.899 311 S HN 0.408 nan 8.310 nan 0.000 0.542 312 L N 2.603 123.830 121.223 0.007 0.000 2.490 312 L HA 0.063 4.405 4.340 0.004 0.000 0.274 312 L C 1.290 178.311 176.870 0.251 0.000 1.201 312 L CA -0.213 54.653 54.840 0.042 0.000 0.869 312 L CB 0.279 42.377 42.059 0.065 0.000 1.123 312 L HN 0.634 nan 8.230 nan 0.000 0.484 313 V N 0.638 120.795 119.914 0.405 0.000 3.578 313 V HA 0.239 4.361 4.120 0.004 0.000 0.290 313 V C -0.255 176.020 176.094 0.302 0.000 1.376 313 V CA -0.083 62.395 62.300 0.298 0.000 1.083 313 V CB -0.360 31.624 31.823 0.268 0.000 0.911 313 V HN 0.700 nan 8.190 nan 0.000 0.433 314 Y N 0.703 121.104 120.300 0.168 0.000 2.521 314 Y HA 0.674 5.225 4.550 0.001 0.000 0.332 314 Y C -0.842 175.011 175.900 -0.078 0.000 1.121 314 Y CA -0.043 58.085 58.100 0.046 0.000 1.037 314 Y CB 1.797 40.306 38.460 0.082 0.000 1.330 314 Y HN 0.260 nan 8.280 nan 0.000 0.452 315 S N 3.388 118.310 115.700 -1.296 0.000 2.550 315 S HA 0.521 4.993 4.470 0.004 0.000 0.270 315 S C -1.684 171.660 174.600 -2.094 0.000 1.145 315 S CA -0.841 56.322 58.200 -1.730 0.000 0.852 315 S CB 1.910 64.592 63.200 -0.862 0.000 1.119 315 S HN 0.706 nan 8.310 nan 0.000 0.465 316 N N 0.532 117.709 118.700 -2.538 0.000 2.628 316 N HA 0.311 5.053 4.740 0.004 0.000 0.299 316 N C -1.738 173.154 175.510 -1.031 0.000 1.834 316 N CA -0.508 51.620 53.050 -1.535 0.000 0.871 316 N CB 0.113 37.812 38.487 -1.314 0.000 1.377 316 N HN 0.726 nan 8.380 nan 0.000 0.493 317 W N 1.648 122.608 121.300 -0.567 0.000 2.223 317 W HA 0.382 5.044 4.660 0.004 0.000 0.334 317 W C 1.069 177.515 176.519 -0.122 0.000 1.334 317 W CA -0.750 56.464 57.345 -0.218 0.000 1.246 317 W CB 0.520 29.883 29.460 -0.161 0.000 1.184 317 W HN 0.171 nan 8.180 nan 0.000 0.563 318 A N 5.429 128.414 122.820 0.275 0.000 2.407 318 A HA 0.378 4.700 4.320 0.004 0.000 0.248 318 A C -2.163 175.518 177.584 0.161 0.000 1.082 318 A CA -1.440 50.724 52.037 0.210 0.000 0.785 318 A CB -0.377 18.816 19.000 0.322 0.000 1.020 318 A HN 0.408 nan 8.150 nan 0.000 0.489 319 P HA 0.155 nan 4.420 nan 0.000 0.260 319 P C 1.032 178.363 177.300 0.051 0.000 1.172 319 P CA 2.182 65.317 63.100 0.059 0.000 0.760 319 P CB 0.367 32.092 31.700 0.041 0.000 0.773 320 G N 1.479 110.289 108.800 0.017 0.000 2.195 320 G HA2 -0.179 3.783 3.960 0.004 0.000 0.246 320 G HA3 -0.179 3.783 3.960 0.004 0.000 0.246 320 G C 0.013 174.889 174.900 -0.038 0.000 0.984 320 G CA -0.287 44.810 45.100 -0.006 0.000 0.633 320 G HN 0.528 nan 8.290 nan 0.000 0.525 321 E N 1.179 121.356 120.200 -0.037 0.000 2.212 321 E HA 0.541 4.893 4.350 0.004 0.000 0.270 321 E C -2.560 173.722 176.600 -0.530 0.000 0.956 321 E CA -1.967 54.340 56.400 -0.155 0.000 0.825 321 E CB 1.979 31.722 29.700 0.072 0.000 1.167 321 E HN 0.243 nan 8.360 nan 0.000 0.400 322 P HA 0.163 nan 4.420 nan 0.000 0.285 322 P C -0.053 177.065 177.300 -0.304 0.000 1.259 322 P CA -0.323 62.348 63.100 -0.716 0.000 0.794 322 P CB 0.673 31.744 31.700 -1.048 0.000 0.940 323 N N 0.617 119.229 118.700 -0.145 0.000 2.184 323 N HA -0.010 4.732 4.740 0.004 0.000 0.206 323 N C 0.039 175.527 175.510 -0.036 0.000 1.151 323 N CA -0.108 52.896 53.050 -0.076 0.000 0.878 323 N CB -0.730 37.732 38.487 -0.041 0.000 1.014 323 N HN 0.271 nan 8.380 nan 0.000 0.512 324 D N 1.001 121.393 120.400 -0.013 0.000 2.697 324 D HA -0.219 4.423 4.640 0.004 0.000 0.235 324 D C -0.962 175.342 176.300 0.006 0.000 1.167 324 D CA 0.637 54.642 54.000 0.007 0.000 0.656 324 D CB -1.297 39.497 40.800 -0.011 0.000 1.025 324 D HN 0.420 nan 8.370 nan 0.000 0.419 325 D N -0.413 119.996 120.400 0.016 0.000 2.506 325 D HA 0.233 4.876 4.640 0.004 0.000 0.234 325 D C 1.692 178.002 176.300 0.017 0.000 1.143 325 D CA 1.656 55.666 54.000 0.017 0.000 0.871 325 D CB 0.341 41.159 40.800 0.030 0.000 1.190 325 D HN 0.613 nan 8.370 nan 0.000 0.459 326 G N 2.471 111.278 108.800 0.011 0.000 2.196 326 G HA2 -0.311 3.651 3.960 0.004 0.000 0.268 326 G HA3 -0.311 3.651 3.960 0.004 0.000 0.268 326 G C 0.990 175.893 174.900 0.004 0.000 0.975 326 G CA 0.632 45.737 45.100 0.010 0.000 0.648 326 G HN 1.422 nan 8.290 nan 0.000 0.538 327 G N -1.328 107.472 108.800 -0.000 0.000 2.221 327 G HA2 0.120 4.082 3.960 0.004 0.000 0.265 327 G HA3 0.120 4.082 3.960 0.004 0.000 0.265 327 G C 0.553 175.447 174.900 -0.010 0.000 1.041 327 G CA 1.438 46.533 45.100 -0.009 0.000 0.807 327 G HN 2.382 nan 8.290 nan 0.000 0.502 328 S N -1.564 114.135 115.700 -0.001 0.000 2.646 328 S HA 0.420 4.892 4.470 0.004 0.000 0.217 328 S C -0.464 174.144 174.600 0.012 0.000 0.836 328 S CA -0.465 57.733 58.200 -0.002 0.000 1.094 328 S CB 0.529 63.731 63.200 0.003 0.000 1.557 328 S HN 0.407 nan 8.310 nan 0.000 0.449 329 E N 1.299 121.512 120.200 0.022 0.000 2.256 329 E HA 0.289 4.641 4.350 0.004 0.000 0.243 329 E C -0.902 175.743 176.600 0.075 0.000 0.925 329 E CA -0.386 56.050 56.400 0.059 0.000 0.748 329 E CB 0.876 30.625 29.700 0.082 0.000 1.206 329 E HN 0.203 nan 8.360 nan 0.000 0.428 330 D N 0.917 121.326 120.400 0.014 0.000 2.433 330 D HA 0.100 4.742 4.640 0.004 0.000 0.211 330 D C 0.034 176.321 176.300 -0.023 0.000 1.114 330 D CA 0.070 54.039 54.000 -0.052 0.000 0.837 330 D CB 0.357 41.059 40.800 -0.164 0.000 0.984 330 D HN 0.236 nan 8.370 nan 0.000 0.505 331 c N -0.043 118.565 118.600 0.013 0.000 2.531 331 c HA 0.719 5.292 4.570 0.004 0.000 0.369 331 c C 0.031 174.220 174.090 0.166 0.000 1.258 331 c CA -0.623 55.650 56.329 -0.094 0.000 1.876 331 c CB 2.162 44.470 42.510 -0.336 0.000 2.256 331 c HN -0.081 nan 8.230 nan 0.000 0.510 332 V N 1.606 121.588 119.914 0.114 0.000 2.656 332 V HA 0.526 4.648 4.120 0.004 0.000 0.307 332 V C -0.533 175.547 176.094 -0.024 0.000 1.051 332 V CA -0.419 61.873 62.300 -0.013 0.000 0.893 332 V CB 1.698 33.332 31.823 -0.315 0.000 0.999 332 V HN 0.991 nan 8.190 nan 0.000 0.426 333 E N 4.412 124.497 120.200 -0.192 0.000 2.238 333 E HA 0.740 5.092 4.350 0.004 0.000 0.267 333 E C -1.158 175.135 176.600 -0.512 0.000 0.887 333 E CA -0.801 55.403 56.400 -0.326 0.000 0.769 333 E CB 3.080 32.568 29.700 -0.354 0.000 1.187 333 E HN 0.637 nan 8.360 nan 0.000 0.416 334 I N 3.350 123.663 120.570 -0.428 0.000 2.377 334 I HA 0.370 4.542 4.170 0.004 0.000 0.293 334 I C -1.151 174.854 176.117 -0.186 0.000 0.987 334 I CA -0.925 60.185 61.300 -0.318 0.000 1.185 334 I CB 0.470 38.343 38.000 -0.212 0.000 1.341 334 I HN 0.531 nan 8.210 nan 0.000 0.455 335 F N 3.686 123.656 119.950 0.035 0.000 2.368 335 F HA 0.226 4.755 4.527 0.002 0.000 0.308 335 F C 2.097 177.900 175.800 0.005 0.000 1.198 335 F CA -0.488 57.519 58.000 0.011 0.000 1.130 335 F CB 0.404 39.423 39.000 0.031 0.000 1.300 335 F HN 0.577 nan 8.300 nan 0.000 0.537 336 T N -2.389 112.300 114.554 0.226 0.000 2.962 336 T HA -0.173 4.179 4.350 0.004 0.000 0.270 336 T C 1.049 175.808 174.700 0.098 0.000 1.088 336 T CA 1.240 63.402 62.100 0.104 0.000 1.127 336 T CB -0.659 68.241 68.868 0.054 0.000 0.883 336 T HN 0.555 nan 8.240 nan 0.000 0.493 337 N N 1.259 120.043 118.700 0.140 0.000 2.398 337 N HA 0.233 4.975 4.740 0.004 0.000 0.188 337 N C 1.560 177.145 175.510 0.124 0.000 1.122 337 N CA 0.562 53.677 53.050 0.108 0.000 0.866 337 N CB -0.447 38.096 38.487 0.092 0.000 0.970 337 N HN 0.596 nan 8.380 nan 0.000 0.462 338 G N -0.419 108.473 108.800 0.153 0.000 2.205 338 G HA2 -0.295 3.667 3.960 0.004 0.000 0.261 338 G HA3 -0.295 3.667 3.960 0.004 0.000 0.261 338 G C -0.049 174.960 174.900 0.182 0.000 0.980 338 G CA 0.322 45.509 45.100 0.145 0.000 0.632 338 G HN 0.370 nan 8.290 nan 0.000 0.533 339 K N -0.158 120.367 120.400 0.209 0.000 2.202 339 K HA 0.423 4.745 4.320 0.004 0.000 0.264 339 K C 0.087 176.812 176.600 0.208 0.000 1.010 339 K CA -0.534 55.858 56.287 0.175 0.000 0.940 339 K CB 0.471 33.123 32.500 0.253 0.000 0.983 339 K HN 0.231 nan 8.250 nan 0.000 0.475 340 W N 0.673 121.847 121.300 -0.209 0.000 2.516 340 W HA 0.340 5.004 4.660 0.006 0.000 0.343 340 W C 0.396 176.847 176.519 -0.114 0.000 1.094 340 W CA -0.755 56.371 57.345 -0.365 0.000 1.250 340 W CB 0.114 29.155 29.460 -0.699 0.000 1.308 340 W HN 0.512 nan 8.180 nan 0.000 0.588 341 N N 1.593 120.307 118.700 0.023 0.000 2.425 341 N HA 0.130 4.872 4.740 0.004 0.000 0.289 341 N C -1.540 174.076 175.510 0.177 0.000 1.074 341 N CA -0.498 52.639 53.050 0.145 0.000 0.905 341 N CB 1.156 39.633 38.487 -0.017 0.000 1.586 341 N HN 0.322 nan 8.380 nan 0.000 0.490 342 D N 1.485 122.019 120.400 0.222 0.000 2.383 342 D HA 0.225 4.868 4.640 0.004 0.000 0.252 342 D C -0.145 176.240 176.300 0.142 0.000 1.166 342 D CA 0.071 54.177 54.000 0.176 0.000 0.879 342 D CB 1.047 41.934 40.800 0.144 0.000 1.164 342 D HN 0.496 nan 8.370 nan 0.000 0.462 343 R N 1.314 121.909 120.500 0.157 0.000 2.750 343 R HA 0.640 4.983 4.340 0.004 0.000 0.281 343 R C -1.131 175.271 176.300 0.170 0.000 0.972 343 R CA -0.829 55.361 56.100 0.151 0.000 0.912 343 R CB 1.575 31.951 30.300 0.126 0.000 1.187 343 R HN 0.480 nan 8.270 nan 0.000 0.464 344 A N 2.473 125.376 122.820 0.138 0.000 2.548 344 A HA 0.079 4.401 4.320 0.004 0.000 0.247 344 A C 0.988 178.673 177.584 0.169 0.000 1.067 344 A CA -0.074 52.031 52.037 0.112 0.000 0.757 344 A CB -0.436 18.619 19.000 0.092 0.000 0.996 344 A HN 1.013 nan 8.150 nan 0.000 0.504 345 c N 2.397 121.034 118.600 0.061 0.000 2.409 345 c HA -0.061 4.511 4.570 0.004 0.000 0.284 345 c C 2.548 176.725 174.090 0.145 0.000 1.354 345 c CA 1.082 57.410 56.329 -0.003 0.000 1.787 345 c CB -1.448 40.955 42.510 -0.179 0.000 1.900 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.068 108.954 108.800 0.144 0.000 2.650 346 G HA2 -0.018 3.944 3.960 0.004 0.000 0.214 346 G HA3 -0.018 3.944 3.960 0.004 0.000 0.214 346 G C 0.593 175.613 174.900 0.200 0.000 1.136 346 G CA 0.222 45.411 45.100 0.148 0.000 0.789 346 G HN 0.467 nan 8.290 nan 0.000 0.536 347 E N 0.638 120.995 120.200 0.261 0.000 2.392 347 E HA 0.234 4.587 4.350 0.004 0.000 0.259 347 E C -0.125 176.649 176.600 0.290 0.000 1.108 347 E CA 0.107 56.638 56.400 0.218 0.000 0.916 347 E CB 0.843 30.637 29.700 0.157 0.000 0.989 347 E HN 0.176 nan 8.360 nan 0.000 0.432 348 K N 2.253 122.744 120.400 0.151 0.000 2.211 348 K HA 0.366 4.688 4.320 0.004 0.000 0.275 348 K C 0.127 176.710 176.600 -0.028 0.000 1.024 348 K CA -0.595 55.779 56.287 0.146 0.000 0.887 348 K CB 1.103 33.669 32.500 0.110 0.000 1.084 348 K HN 0.108 nan 8.250 nan 0.000 0.463 349 R N 1.583 122.023 120.500 -0.100 0.000 2.836 349 R HA 0.348 4.691 4.340 0.004 0.000 0.269 349 R C -0.879 175.371 176.300 -0.084 0.000 1.010 349 R CA -1.356 54.554 56.100 -0.316 0.000 0.930 349 R CB 0.851 30.512 30.300 -1.064 0.000 1.218 349 R HN 0.436 nan 8.270 nan 0.000 0.473 350 L N 1.270 122.433 121.223 -0.100 0.000 2.540 350 L HA 0.057 4.399 4.340 0.004 0.000 0.276 350 L C -0.539 176.314 176.870 -0.028 0.000 1.212 350 L CA 0.384 55.193 54.840 -0.052 0.000 0.893 350 L CB 0.545 42.559 42.059 -0.074 0.000 1.138 350 L HN 0.258 nan 8.230 nan 0.000 0.491 351 V N 6.501 126.379 119.914 -0.059 0.000 2.385 351 V HA 0.358 4.480 4.120 0.004 0.000 0.269 351 V C -0.200 175.826 176.094 -0.114 0.000 1.043 351 V CA -0.394 61.867 62.300 -0.065 0.000 0.906 351 V CB 1.173 32.918 31.823 -0.130 0.000 0.995 351 V HN 0.546 nan 8.190 nan 0.000 0.467 352 V N 4.844 124.720 119.914 -0.063 0.000 2.525 352 V HA 0.417 4.540 4.120 0.004 0.000 0.299 352 V C -0.146 175.932 176.094 -0.027 0.000 1.034 352 V CA -0.517 61.752 62.300 -0.052 0.000 0.863 352 V CB 1.704 33.475 31.823 -0.085 0.000 0.999 352 V HN 0.941 nan 8.190 nan 0.000 0.423 353 c N 3.689 122.271 118.600 -0.031 0.000 2.401 353 c HA 0.805 5.377 4.570 0.004 0.000 0.356 353 c C 0.184 174.173 174.090 -0.169 0.000 1.192 353 c CA -0.715 55.505 56.329 -0.183 0.000 2.028 353 c CB 1.202 43.473 42.510 -0.399 0.000 2.344 353 c HN 1.020 nan 8.230 nan 0.000 0.525 354 E N 0.483 120.464 120.200 -0.365 0.000 2.238 354 E HA 0.778 5.130 4.350 0.004 0.000 0.267 354 E C -1.655 174.583 176.600 -0.604 0.000 0.887 354 E CA -0.352 55.860 56.400 -0.314 0.000 0.769 354 E CB 1.306 30.879 29.700 -0.212 0.000 1.187 354 E HN 0.512 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.895 119.950 -0.092 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 355 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574