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 2rib_1_B DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.093 176.094 -0.002 0.000 1.182 204 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 204 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 205 A N -0.373 122.446 122.820 -0.002 0.000 2.067 205 A HA 0.037 4.358 4.320 0.001 0.000 0.219 205 A C 2.053 179.636 177.584 -0.002 0.000 1.158 205 A CA 2.294 54.330 52.037 -0.002 0.000 0.661 205 A CB -1.065 17.934 19.000 -0.002 0.000 0.801 205 A HN 1.127 nan 8.150 nan 0.000 0.452 206 S N 0.121 115.819 115.700 -0.002 0.000 2.370 206 S HA -0.150 4.321 4.470 0.001 0.000 0.226 206 S C 1.789 176.388 174.600 -0.003 0.000 1.033 206 S CA 1.560 59.758 58.200 -0.003 0.000 1.011 206 S CB -0.441 62.757 63.200 -0.003 0.000 0.852 206 S HN 0.581 nan 8.310 nan 0.000 0.457 207 L N 1.023 122.245 121.223 -0.003 0.000 2.046 207 L HA -0.112 4.228 4.340 0.001 0.000 0.208 207 L C 2.762 179.630 176.870 -0.002 0.000 1.077 207 L CA 1.290 56.128 54.840 -0.003 0.000 0.747 207 L CB -0.523 41.535 42.059 -0.003 0.000 0.896 207 L HN 0.293 nan 8.230 nan 0.000 0.432 208 R N 0.485 120.984 120.500 -0.002 0.000 2.080 208 R HA -0.228 4.113 4.340 0.001 0.000 0.236 208 R C 2.261 178.560 176.300 -0.001 0.000 1.137 208 R CA 1.948 58.047 56.100 -0.001 0.000 0.943 208 R CB -0.230 30.069 30.300 -0.001 0.000 0.846 208 R HN 0.453 nan 8.270 nan 0.000 0.431 209 Q N 0.001 119.799 119.800 -0.002 0.000 2.135 209 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 209 Q C 2.262 178.261 176.000 -0.002 0.000 0.981 209 Q CA 1.906 57.708 55.803 -0.002 0.000 0.856 209 Q CB -0.086 28.651 28.738 -0.003 0.000 0.902 209 Q HN 0.569 nan 8.270 nan 0.000 0.425 210 Q N -0.118 119.680 119.800 -0.003 0.000 2.119 210 Q HA -0.110 4.231 4.340 0.001 0.000 0.201 210 Q C 2.231 178.230 176.000 -0.002 0.000 0.972 210 Q CA 1.262 57.062 55.803 -0.003 0.000 0.847 210 Q CB 0.072 28.807 28.738 -0.004 0.000 0.903 210 Q HN 0.209 nan 8.270 nan 0.000 0.433 211 V N 1.373 121.286 119.914 -0.002 0.000 2.358 211 V HA -0.238 3.883 4.120 0.001 0.000 0.246 211 V C 1.860 177.954 176.094 0.001 0.000 1.047 211 V CA 1.848 64.148 62.300 -0.001 0.000 1.035 211 V CB -0.467 31.355 31.823 -0.001 0.000 0.658 211 V HN 0.357 nan 8.190 nan 0.000 0.452 212 E N 0.524 120.725 120.200 0.001 0.000 2.110 212 E HA -0.178 4.173 4.350 0.001 0.000 0.193 212 E C 2.328 178.929 176.600 0.003 0.000 0.988 212 E CA 1.278 57.680 56.400 0.002 0.000 0.804 212 E CB -0.320 29.381 29.700 0.001 0.000 0.745 212 E HN 0.608 nan 8.360 nan 0.000 0.458 213 A N 1.347 124.168 122.820 0.000 0.000 1.898 213 A HA -0.134 4.187 4.320 0.001 0.000 0.216 213 A C 2.209 179.795 177.584 0.002 0.000 1.181 213 A CA 0.929 52.966 52.037 -0.001 0.000 0.620 213 A CB -0.611 18.387 19.000 -0.004 0.000 0.819 213 A HN 0.121 nan 8.150 nan 0.000 0.442 214 L N -0.796 120.428 121.223 0.002 0.000 2.083 214 L HA -0.272 4.069 4.340 0.001 0.000 0.209 214 L C 2.894 179.769 176.870 0.009 0.000 1.083 214 L CA 1.607 56.450 54.840 0.004 0.000 0.752 214 L CB -0.563 41.496 42.059 -0.000 0.000 0.899 214 L HN 0.501 nan 8.230 nan 0.000 0.433 215 Q N -0.515 119.290 119.800 0.009 0.000 2.124 215 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 215 Q C 2.284 178.298 176.000 0.023 0.000 0.977 215 Q CA 1.460 57.272 55.803 0.014 0.000 0.850 215 Q CB -0.362 28.383 28.738 0.011 0.000 0.901 215 Q HN 0.618 nan 8.270 nan 0.000 0.429 216 G N 0.503 109.316 108.800 0.022 0.000 2.408 216 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 216 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 216 G C 1.222 176.153 174.900 0.052 0.000 1.150 216 G CA 0.390 45.508 45.100 0.031 0.000 0.776 216 G HN 0.279 nan 8.290 nan 0.000 0.542 217 Q N -0.186 119.639 119.800 0.041 0.000 2.119 217 Q HA -0.015 4.325 4.340 0.001 0.000 0.201 217 Q C 2.811 178.862 176.000 0.085 0.000 0.972 217 Q CA 1.095 56.935 55.803 0.062 0.000 0.847 217 Q CB -0.158 28.599 28.738 0.031 0.000 0.903 217 Q HN 0.380 nan 8.270 nan 0.000 0.433 218 V N 1.053 120.996 119.914 0.048 0.000 2.358 218 V HA -0.283 3.838 4.120 0.001 0.000 0.246 218 V C 2.291 178.412 176.094 0.045 0.000 1.047 218 V CA 1.993 64.313 62.300 0.033 0.000 1.035 218 V CB -0.555 31.277 31.823 0.015 0.000 0.658 218 V HN 0.402 nan 8.190 nan 0.000 0.452 219 Q N -0.411 119.424 119.800 0.058 0.000 2.124 219 Q HA -0.284 4.057 4.340 0.001 0.000 0.202 219 Q C 2.248 178.295 176.000 0.079 0.000 0.977 219 Q CA 2.177 58.016 55.803 0.060 0.000 0.850 219 Q CB -0.177 28.596 28.738 0.057 0.000 0.901 219 Q HN 0.855 nan 8.270 nan 0.000 0.429 220 H N 0.088 119.173 119.070 0.025 0.000 2.326 220 H HA -0.078 4.479 4.556 0.001 0.000 0.301 220 H C 1.820 177.176 175.328 0.047 0.000 1.081 220 H CA 1.880 57.948 56.048 0.033 0.000 1.334 220 H CB -0.229 29.546 29.762 0.022 0.000 1.385 220 H HN 0.239 nan 8.280 nan 0.000 0.504 221 L N 0.047 121.241 121.223 -0.048 0.000 2.046 221 L HA -0.219 4.122 4.340 0.001 0.000 0.208 221 L C 2.662 179.520 176.870 -0.020 0.000 1.077 221 L CA 1.669 56.460 54.840 -0.081 0.000 0.747 221 L CB -0.473 41.572 42.059 -0.023 0.000 0.896 221 L HN 0.451 nan 8.230 nan 0.000 0.432 222 Q N -0.418 119.392 119.800 0.017 0.000 2.084 222 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 222 Q C 2.434 178.480 176.000 0.077 0.000 0.978 222 Q CA 1.631 57.482 55.803 0.079 0.000 0.844 222 Q CB -0.281 28.491 28.738 0.057 0.000 0.898 222 Q HN 0.569 nan 8.270 nan 0.000 0.426 223 A N 1.135 123.961 122.820 0.011 0.000 1.873 223 A HA -0.086 4.235 4.320 0.001 0.000 0.215 223 A C 2.314 179.893 177.584 -0.007 0.000 1.186 223 A CA 1.536 53.573 52.037 -0.001 0.000 0.616 223 A CB -0.811 18.185 19.000 -0.007 0.000 0.823 223 A HN 0.389 nan 8.150 nan 0.000 0.442 224 A N -1.271 121.501 122.820 -0.079 0.000 1.902 224 A HA -0.046 4.275 4.320 0.001 0.000 0.217 224 A C 2.045 179.735 177.584 0.176 0.000 1.181 224 A CA 1.660 53.691 52.037 -0.009 0.000 0.623 224 A CB -0.706 18.168 19.000 -0.210 0.000 0.818 224 A HN 0.653 nan 8.150 nan 0.000 0.443 225 F N 0.793 120.736 119.950 -0.011 0.000 2.186 225 F HA -0.083 4.445 4.527 0.001 0.000 0.299 225 F C 2.660 178.498 175.800 0.062 0.000 1.090 225 F CA 1.398 59.417 58.000 0.032 0.000 1.307 225 F CB -0.519 38.469 39.000 -0.019 0.000 1.019 225 F HN 0.236 nan 8.300 nan 0.000 0.489 226 S N -0.337 115.339 115.700 -0.039 0.000 2.370 226 S HA -0.297 4.174 4.470 0.001 0.000 0.226 226 S C 2.185 176.694 174.600 -0.151 0.000 1.033 226 S CA 1.755 59.874 58.200 -0.134 0.000 1.011 226 S CB -0.568 62.612 63.200 -0.034 0.000 0.852 226 S HN 0.705 nan 8.310 nan 0.000 0.457 227 Q N -1.204 118.551 119.800 -0.076 0.000 2.046 227 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 227 Q C 1.742 177.636 176.000 -0.177 0.000 0.975 227 Q CA 1.605 57.341 55.803 -0.111 0.000 0.836 227 Q CB -0.313 28.374 28.738 -0.085 0.000 0.896 227 Q HN 0.728 nan 8.270 nan 0.000 0.428 228 Y N 0.949 121.156 120.300 -0.155 0.000 2.333 228 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 228 Y C 2.159 177.929 175.900 -0.216 0.000 1.144 228 Y CA 1.254 59.271 58.100 -0.139 0.000 1.228 228 Y CB 0.143 38.563 38.460 -0.066 0.000 0.985 228 Y HN 0.088 nan 8.280 nan 0.000 0.542 229 K N 0.199 120.432 120.400 -0.279 0.000 2.057 229 K HA -0.196 4.125 4.320 0.001 0.000 0.207 229 K C 1.952 178.465 176.600 -0.146 0.000 1.049 229 K CA 1.616 57.719 56.287 -0.307 0.000 0.931 229 K CB -0.137 32.092 32.500 -0.451 0.000 0.714 229 K HN 0.299 nan 8.250 nan 0.000 0.440 230 K N 0.536 120.853 120.400 -0.138 0.000 2.025 230 K HA -0.096 4.225 4.320 0.001 0.000 0.207 230 K C 2.132 178.706 176.600 -0.044 0.000 1.049 230 K CA 1.200 57.437 56.287 -0.084 0.000 0.933 230 K CB -0.171 32.265 32.500 -0.105 0.000 0.714 230 K HN -0.071 nan 8.250 nan 0.000 0.438 231 V N 1.830 121.687 119.914 -0.095 0.000 2.287 231 V HA -0.274 3.847 4.120 0.001 0.000 0.248 231 V C 2.359 178.475 176.094 0.036 0.000 1.053 231 V CA 1.970 64.234 62.300 -0.060 0.000 1.027 231 V CB -0.449 31.239 31.823 -0.226 0.000 0.646 231 V HN 0.409 nan 8.190 nan 0.000 0.447 232 E N 0.003 120.215 120.200 0.019 0.000 2.085 232 E HA -0.209 4.142 4.350 0.001 0.000 0.194 232 E C 2.109 178.731 176.600 0.036 0.000 0.994 232 E CA 1.313 57.736 56.400 0.040 0.000 0.801 232 E CB -0.116 29.605 29.700 0.035 0.000 0.743 232 E HN 0.583 nan 8.360 nan 0.000 0.453 233 L N 0.332 121.580 121.223 0.041 0.000 2.465 233 L HA 0.016 4.357 4.340 0.001 0.000 0.224 233 L C 0.849 177.776 176.870 0.094 0.000 1.145 233 L CA -0.213 54.659 54.840 0.053 0.000 0.834 233 L CB -0.110 41.977 42.059 0.046 0.000 0.944 233 L HN 0.124 nan 8.230 nan 0.000 0.451 234 F N 3.442 123.376 119.950 -0.026 0.000 2.424 234 F HA 0.306 4.835 4.527 0.002 0.000 0.356 234 F C -1.583 174.209 175.800 -0.014 0.000 1.110 234 F CA -2.411 55.576 58.000 -0.022 0.000 1.161 234 F CB 0.838 39.818 39.000 -0.035 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.149 nan 4.420 nan 0.000 0.291 235 P C -0.397 176.770 177.300 -0.221 0.000 1.341 235 P CA 0.243 62.972 63.100 -0.618 0.000 0.999 235 P CB 0.507 31.629 31.700 -0.964 0.000 1.501 236 N N 0.448 119.054 118.700 -0.156 0.000 2.270 236 N HA 0.145 4.886 4.740 0.001 0.000 0.198 236 N C 0.892 176.399 175.510 -0.005 0.000 1.117 236 N CA 0.367 53.372 53.050 -0.075 0.000 0.845 236 N CB 0.970 39.410 38.487 -0.078 0.000 0.980 236 N HN 0.191 nan 8.380 nan 0.000 0.486 237 G N -0.286 108.527 108.800 0.022 0.000 2.569 237 G HA2 0.585 4.546 3.960 0.001 0.000 0.300 237 G HA3 0.585 4.546 3.960 0.001 0.000 0.300 237 G C -1.066 173.891 174.900 0.096 0.000 1.269 237 G CA -0.232 44.913 45.100 0.074 0.000 0.959 237 G HN -0.150 nan 8.290 nan 0.000 0.478 238 Q N -0.127 119.756 119.800 0.139 0.000 2.268 238 Q HA 0.450 4.791 4.340 0.001 0.000 0.266 238 Q C -1.092 174.981 176.000 0.121 0.000 1.006 238 Q CA -0.579 55.310 55.803 0.144 0.000 0.824 238 Q CB 2.077 30.934 28.738 0.199 0.000 1.306 238 Q HN 0.554 nan 8.270 nan 0.000 0.424 239 S N 1.277 117.017 115.700 0.066 0.000 2.489 239 S HA 0.724 5.195 4.470 0.001 0.000 0.291 239 S C -1.055 173.557 174.600 0.020 0.000 1.151 239 S CA -0.508 57.704 58.200 0.019 0.000 1.082 239 S CB 1.051 64.253 63.200 0.003 0.000 1.019 239 S HN 0.396 nan 8.310 nan 0.000 0.492 240 V N 6.098 126.000 119.914 -0.020 0.000 2.577 240 V HA 0.660 4.781 4.120 0.001 0.000 0.294 240 V C 0.485 176.553 176.094 -0.044 0.000 1.052 240 V CA 0.765 63.060 62.300 -0.007 0.000 0.891 240 V CB 0.422 32.272 31.823 0.045 0.000 1.017 240 V HN 1.496 nan 8.190 nan 0.000 0.436 241 G N 6.088 114.871 108.800 -0.028 0.000 2.583 241 G HA2 -0.280 3.681 3.960 0.001 0.000 0.292 241 G HA3 -0.280 3.681 3.960 0.001 0.000 0.292 241 G C 0.383 175.259 174.900 -0.039 0.000 1.203 241 G CA 0.776 45.856 45.100 -0.033 0.000 0.987 241 G HN 0.917 nan 8.290 nan 0.000 0.554 242 E N 0.815 120.986 120.200 -0.049 0.000 2.463 242 E HA 0.190 4.541 4.350 0.001 0.000 0.193 242 E C 0.936 177.494 176.600 -0.070 0.000 1.041 242 E CA 0.194 56.568 56.400 -0.042 0.000 0.879 242 E CB 0.363 30.043 29.700 -0.033 0.000 0.997 242 E HN 0.431 nan 8.360 nan 0.000 0.478 243 K N 1.399 121.725 120.400 -0.125 0.000 2.123 243 K HA 0.456 4.777 4.320 0.001 0.000 0.259 243 K C -0.948 175.505 176.600 -0.244 0.000 0.960 243 K CA -0.449 55.706 56.287 -0.220 0.000 0.872 243 K CB 1.006 33.290 32.500 -0.360 0.000 1.079 243 K HN -0.096 nan 8.250 nan 0.000 0.440 244 I N 3.820 124.249 120.570 -0.235 0.000 2.466 244 I HA 0.296 4.467 4.170 0.001 0.000 0.289 244 I C -1.095 174.939 176.117 -0.139 0.000 1.026 244 I CA -0.860 60.365 61.300 -0.124 0.000 1.078 244 I CB 1.281 39.306 38.000 0.041 0.000 1.249 244 I HN 0.477 nan 8.210 nan 0.000 0.429 245 F N 4.905 124.904 119.950 0.082 0.000 2.404 245 F HA 0.578 5.106 4.527 0.001 0.000 0.339 245 F C 0.183 176.041 175.800 0.097 0.000 1.105 245 F CA -0.686 57.352 58.000 0.063 0.000 1.087 245 F CB 1.449 40.461 39.000 0.019 0.000 1.143 245 F HN 0.244 nan 8.300 nan 0.000 0.491 246 K N 1.272 121.868 120.400 0.327 0.000 2.565 246 K HA 0.351 4.672 4.320 0.001 0.000 0.249 246 K C -0.823 175.855 176.600 0.129 0.000 0.958 246 K CA -0.385 56.034 56.287 0.219 0.000 0.806 246 K CB 1.717 34.386 32.500 0.282 0.000 1.194 246 K HN 0.601 nan 8.250 nan 0.000 0.434 247 T N 2.385 116.959 114.554 0.033 0.000 2.909 247 T HA 0.579 4.930 4.350 0.001 0.000 0.286 247 T C 0.811 175.432 174.700 -0.130 0.000 1.002 247 T CA 0.013 62.078 62.100 -0.058 0.000 1.074 247 T CB 1.136 69.956 68.868 -0.080 0.000 0.984 247 T HN 0.617 nan 8.240 nan 0.000 0.495 248 A N 2.537 125.182 122.820 -0.290 0.000 2.123 248 A HA 0.441 4.761 4.320 0.001 0.000 0.214 248 A C 1.863 179.138 177.584 -0.515 0.000 1.152 248 A CA 0.942 52.676 52.037 -0.506 0.000 0.728 248 A CB -0.874 17.501 19.000 -1.042 0.000 0.814 248 A HN 1.850 nan 8.150 nan 0.000 0.464 249 G N -1.933 106.652 108.800 -0.358 0.000 2.179 249 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 249 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 249 G C 0.064 174.940 174.900 -0.040 0.000 0.977 249 G CA 0.604 45.612 45.100 -0.154 0.000 0.641 249 G HN 1.371 nan 8.290 nan 0.000 0.533 250 F N -1.169 118.787 119.950 0.011 0.000 2.675 250 F HA 0.856 5.383 4.527 0.000 0.000 0.324 250 F C -0.062 175.749 175.800 0.018 0.000 1.106 250 F CA -1.731 56.276 58.000 0.012 0.000 0.970 250 F CB 1.043 40.052 39.000 0.015 0.000 1.385 250 F HN 0.604 nan 8.300 nan 0.000 0.489 251 V N -0.328 119.807 119.914 0.368 0.000 2.630 251 V HA 0.875 4.996 4.120 0.001 0.000 0.305 251 V C -0.851 175.423 176.094 0.300 0.000 1.046 251 V CA -0.716 61.728 62.300 0.241 0.000 0.934 251 V CB 1.578 33.473 31.823 0.120 0.000 1.003 251 V HN 0.868 nan 8.190 nan 0.000 0.451 252 K N 2.715 123.276 120.400 0.269 0.000 2.556 252 K HA 0.607 4.927 4.320 0.001 0.000 0.274 252 K C -3.109 173.676 176.600 0.308 0.000 0.966 252 K CA -1.821 54.616 56.287 0.250 0.000 0.865 252 K CB 2.430 35.084 32.500 0.257 0.000 1.444 252 K HN 0.437 nan 8.250 nan 0.000 0.433 253 P HA 0.164 nan 4.420 nan 0.000 0.274 253 P C 0.628 178.045 177.300 0.196 0.000 1.246 253 P CA -0.403 62.881 63.100 0.308 0.000 0.795 253 P CB 0.355 32.161 31.700 0.176 0.000 1.006 254 F N 1.608 121.423 119.950 -0.225 0.000 2.043 254 F HA -0.306 4.221 4.527 0.001 0.000 0.297 254 F C 2.074 177.730 175.800 -0.241 0.000 1.118 254 F CA 2.509 60.148 58.000 -0.603 0.000 1.202 254 F CB -1.269 37.198 39.000 -0.888 0.000 0.965 254 F HN 0.216 nan 8.300 nan 0.000 0.482 255 T N -0.015 114.490 114.554 -0.082 0.000 2.699 255 T HA -0.244 4.107 4.350 0.001 0.000 0.268 255 T C 1.741 176.340 174.700 -0.168 0.000 1.036 255 T CA 1.951 63.969 62.100 -0.137 0.000 1.147 255 T CB -0.396 68.486 68.868 0.023 0.000 0.862 255 T HN 0.435 nan 8.240 nan 0.000 0.446 256 E N 0.648 120.801 120.200 -0.078 0.000 2.107 256 E HA 0.027 4.378 4.350 0.001 0.000 0.191 256 E C 2.554 179.126 176.600 -0.047 0.000 0.982 256 E CA 0.806 57.186 56.400 -0.033 0.000 0.809 256 E CB -0.177 29.541 29.700 0.030 0.000 0.756 256 E HN 0.476 nan 8.360 nan 0.000 0.459 257 A N 1.229 124.001 122.820 -0.081 0.000 1.898 257 A HA -0.270 4.051 4.320 0.001 0.000 0.216 257 A C 2.130 179.596 177.584 -0.196 0.000 1.181 257 A CA 1.603 53.597 52.037 -0.072 0.000 0.620 257 A CB -0.511 18.477 19.000 -0.020 0.000 0.819 257 A HN 0.221 nan 8.150 nan 0.000 0.442 258 Q N -0.929 118.620 119.800 -0.418 0.000 2.084 258 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 258 Q C 1.990 177.861 176.000 -0.215 0.000 0.978 258 Q CA 1.761 57.306 55.803 -0.431 0.000 0.844 258 Q CB -0.244 28.070 28.738 -0.705 0.000 0.898 258 Q HN 0.519 nan 8.270 nan 0.000 0.426 259 L N 0.573 121.700 121.223 -0.160 0.000 2.046 259 L HA -0.154 4.187 4.340 0.001 0.000 0.208 259 L C 2.070 178.920 176.870 -0.033 0.000 1.077 259 L CA 1.502 56.296 54.840 -0.076 0.000 0.747 259 L CB -0.470 41.559 42.059 -0.050 0.000 0.896 259 L HN 0.316 nan 8.230 nan 0.000 0.432 260 L N -1.608 119.607 121.223 -0.015 0.000 2.012 260 L HA -0.323 4.018 4.340 0.001 0.000 0.210 260 L C 2.590 179.480 176.870 0.034 0.000 1.073 260 L CA 1.688 56.551 54.840 0.039 0.000 0.748 260 L CB -0.695 41.417 42.059 0.087 0.000 0.891 260 L HN 0.405 nan 8.230 nan 0.000 0.431 261 c N -0.754 117.832 118.600 -0.023 0.000 2.453 261 c HA -0.150 4.420 4.570 0.001 0.000 0.277 261 c C 3.072 177.137 174.090 -0.041 0.000 1.262 261 c CA 1.392 57.688 56.329 -0.055 0.000 1.718 261 c CB -1.118 41.302 42.510 -0.150 0.000 2.031 261 c HN 0.678 nan 8.230 nan 0.000 0.480 262 T N -0.577 113.947 114.554 -0.049 0.000 2.821 262 T HA -0.214 4.137 4.350 0.001 0.000 0.267 262 T C 1.585 176.294 174.700 0.016 0.000 1.046 262 T CA 1.389 63.473 62.100 -0.027 0.000 1.139 262 T CB -0.521 68.324 68.868 -0.038 0.000 0.871 262 T HN 0.649 nan 8.240 nan 0.000 0.454 263 Q N 0.943 120.758 119.800 0.024 0.000 2.291 263 Q HA 0.201 4.542 4.340 0.001 0.000 0.205 263 Q C 2.412 178.455 176.000 0.073 0.000 0.970 263 Q CA 1.087 56.914 55.803 0.040 0.000 0.876 263 Q CB -0.273 28.486 28.738 0.034 0.000 0.935 263 Q HN 0.748 nan 8.270 nan 0.000 0.455 264 A N -0.087 122.803 122.820 0.118 0.000 2.251 264 A HA 0.319 4.640 4.320 0.001 0.000 0.209 264 A C 1.407 179.156 177.584 0.274 0.000 1.187 264 A CA 0.716 52.870 52.037 0.196 0.000 0.823 264 A CB -0.107 19.076 19.000 0.307 0.000 0.846 264 A HN 0.423 nan 8.150 nan 0.000 0.486 265 G N -2.582 106.332 108.800 0.190 0.000 2.141 265 G HA2 0.040 4.001 3.960 0.001 0.000 0.231 265 G HA3 0.040 4.001 3.960 0.001 0.000 0.231 265 G C 0.676 175.694 174.900 0.196 0.000 0.984 265 G CA 0.391 45.598 45.100 0.179 0.000 0.660 265 G HN 1.443 nan 8.290 nan 0.000 0.525 266 G N -0.932 107.907 108.800 0.066 0.000 3.259 266 G HA2 0.905 4.866 3.960 0.001 0.000 0.178 266 G HA3 0.905 4.866 3.960 0.001 0.000 0.178 266 G C -0.414 174.333 174.900 -0.255 0.000 1.129 266 G CA 0.589 45.521 45.100 -0.280 0.000 0.816 266 G HN 1.366 nan 8.290 nan 0.000 0.634 267 Q N -1.504 118.081 119.800 -0.359 0.000 2.687 267 Q HA 0.545 4.886 4.340 0.001 0.000 0.295 267 Q C -1.343 174.537 176.000 -0.200 0.000 0.920 267 Q CA -0.947 54.732 55.803 -0.207 0.000 0.766 267 Q CB 1.227 29.893 28.738 -0.120 0.000 1.467 267 Q HN 0.412 nan 8.270 nan 0.000 0.415 268 L N 1.565 122.714 121.223 -0.124 0.000 2.483 268 L HA 0.338 4.679 4.340 0.001 0.000 0.276 268 L C 0.475 177.343 176.870 -0.002 0.000 1.213 268 L CA 0.051 54.847 54.840 -0.074 0.000 0.843 268 L CB 0.453 42.476 42.059 -0.060 0.000 1.107 268 L HN 0.877 nan 8.230 nan 0.000 0.487 269 A N 2.560 125.404 122.820 0.040 0.000 2.580 269 A HA 0.117 4.438 4.320 0.001 0.000 0.244 269 A C 0.334 177.994 177.584 0.126 0.000 1.045 269 A CA 0.304 52.435 52.037 0.157 0.000 0.761 269 A CB -0.190 18.778 19.000 -0.054 0.000 0.962 269 A HN 0.644 nan 8.150 nan 0.000 0.512 270 S N 5.281 121.124 115.700 0.239 0.000 2.112 270 S HA 0.339 4.810 4.470 0.001 0.000 0.151 270 S C -2.738 172.023 174.600 0.268 0.000 1.723 270 S CA -0.818 57.504 58.200 0.203 0.000 1.263 270 S CB 0.754 64.035 63.200 0.135 0.000 1.194 270 S HN 0.718 nan 8.310 nan 0.000 0.419 271 P HA 0.149 nan 4.420 nan 0.000 0.265 271 P C -0.237 177.283 177.300 0.366 0.000 1.222 271 P CA -0.088 63.223 63.100 0.352 0.000 0.767 271 P CB 0.562 32.463 31.700 0.334 0.000 0.801 272 R N 1.475 122.080 120.500 0.175 0.000 2.468 272 R HA 0.227 4.568 4.340 0.001 0.000 0.280 272 R C 0.489 176.760 176.300 -0.048 0.000 0.963 272 R CA -0.038 56.157 56.100 0.158 0.000 1.083 272 R CB 0.309 30.637 30.300 0.046 0.000 1.200 272 R HN 0.638 nan 8.270 nan 0.000 0.541 273 S N -2.599 112.843 115.700 -0.430 0.000 2.595 273 S HA 0.431 4.902 4.470 0.001 0.000 0.270 273 S C 0.453 174.415 174.600 -1.064 0.000 1.145 273 S CA -0.456 57.316 58.200 -0.713 0.000 0.825 273 S CB 1.271 64.315 63.200 -0.260 0.000 1.107 273 S HN -0.039 nan 8.310 nan 0.000 0.461 274 A N 1.268 123.599 122.820 -0.815 0.000 1.940 274 A HA 0.250 4.571 4.320 0.001 0.000 0.219 274 A C 2.326 179.799 177.584 -0.184 0.000 1.176 274 A CA 2.278 54.083 52.037 -0.388 0.000 0.631 274 A CB -1.634 17.319 19.000 -0.079 0.000 0.814 274 A HN 1.695 nan 8.150 nan 0.000 0.446 275 A N -0.199 122.536 122.820 -0.142 0.000 1.877 275 A HA -0.187 4.134 4.320 0.001 0.000 0.216 275 A C 1.946 179.531 177.584 0.001 0.000 1.186 275 A CA 1.649 53.657 52.037 -0.049 0.000 0.620 275 A CB -0.536 18.441 19.000 -0.038 0.000 0.822 275 A HN 0.639 nan 8.150 nan 0.000 0.443 276 E N -0.710 119.488 120.200 -0.004 0.000 2.106 276 E HA -0.200 4.151 4.350 0.001 0.000 0.192 276 E C 1.935 178.638 176.600 0.170 0.000 0.984 276 E CA 1.174 57.681 56.400 0.179 0.000 0.806 276 E CB -0.231 29.582 29.700 0.188 0.000 0.750 276 E HN 0.678 nan 8.360 nan 0.000 0.458 277 N N 0.692 119.412 118.700 0.033 0.000 2.188 277 N HA -0.130 4.611 4.740 0.001 0.000 0.184 277 N C 1.640 177.178 175.510 0.046 0.000 1.018 277 N CA 1.320 54.423 53.050 0.089 0.000 0.858 277 N CB -0.027 38.583 38.487 0.205 0.000 0.989 277 N HN 0.132 nan 8.380 nan 0.000 0.426 278 A N 0.140 122.981 122.820 0.036 0.000 1.930 278 A HA 0.094 4.415 4.320 0.001 0.000 0.217 278 A C 2.287 179.889 177.584 0.031 0.000 1.175 278 A CA 1.644 53.701 52.037 0.033 0.000 0.627 278 A CB -1.066 17.951 19.000 0.028 0.000 0.815 278 A HN 0.402 nan 8.150 nan 0.000 0.443 279 A N -0.367 122.493 122.820 0.066 0.000 1.902 279 A HA -0.029 4.292 4.320 0.001 0.000 0.217 279 A C 2.119 179.708 177.584 0.008 0.000 1.181 279 A CA 1.732 53.834 52.037 0.109 0.000 0.623 279 A CB -0.622 18.538 19.000 0.266 0.000 0.818 279 A HN 0.694 nan 8.150 nan 0.000 0.443 280 L N 0.016 121.117 121.223 -0.205 0.000 2.046 280 L HA -0.196 4.144 4.340 0.001 0.000 0.208 280 L C 2.506 179.248 176.870 -0.213 0.000 1.077 280 L CA 2.688 57.229 54.840 -0.498 0.000 0.747 280 L CB -0.874 40.712 42.059 -0.788 0.000 0.896 280 L HN 0.625 nan 8.230 nan 0.000 0.432 281 Q N -1.314 118.425 119.800 -0.101 0.000 2.135 281 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 281 Q C 2.091 178.078 176.000 -0.022 0.000 0.981 281 Q CA 1.695 57.478 55.803 -0.033 0.000 0.856 281 Q CB -0.094 28.655 28.738 0.018 0.000 0.902 281 Q HN 0.591 nan 8.270 nan 0.000 0.425 282 Q N 0.264 120.056 119.800 -0.014 0.000 2.096 282 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 282 Q C 2.226 178.223 176.000 -0.006 0.000 0.982 282 Q CA 1.308 57.114 55.803 0.005 0.000 0.850 282 Q CB -0.266 28.487 28.738 0.025 0.000 0.901 282 Q HN 0.490 nan 8.270 nan 0.000 0.422 283 L N -0.407 120.800 121.223 -0.027 0.000 2.056 283 L HA -0.136 4.204 4.340 0.001 0.000 0.207 283 L C 2.463 179.308 176.870 -0.043 0.000 1.078 283 L CA 0.588 55.408 54.840 -0.034 0.000 0.749 283 L CB -0.503 41.528 42.059 -0.047 0.000 0.901 283 L HN 0.015 nan 8.230 nan 0.000 0.433 284 V N -0.619 119.262 119.914 -0.054 0.000 2.343 284 V HA -0.251 3.870 4.120 0.001 0.000 0.247 284 V C 2.431 178.517 176.094 -0.013 0.000 1.051 284 V CA 1.522 63.798 62.300 -0.040 0.000 1.036 284 V CB -0.258 31.542 31.823 -0.039 0.000 0.654 284 V HN 0.189 nan 8.190 nan 0.000 0.451 285 V N 0.191 120.103 119.914 -0.004 0.000 2.343 285 V HA -0.244 3.877 4.120 0.001 0.000 0.247 285 V C 2.696 178.791 176.094 0.002 0.000 1.051 285 V CA 1.981 64.285 62.300 0.007 0.000 1.036 285 V CB -1.043 30.788 31.823 0.013 0.000 0.654 285 V HN 0.563 nan 8.190 nan 0.000 0.451 286 A N -0.441 122.377 122.820 -0.003 0.000 1.902 286 A HA -0.183 4.138 4.320 0.001 0.000 0.217 286 A C 2.155 179.732 177.584 -0.012 0.000 1.181 286 A CA 1.574 53.608 52.037 -0.005 0.000 0.623 286 A CB -0.294 18.700 19.000 -0.009 0.000 0.818 286 A HN 0.425 nan 8.150 nan 0.000 0.443 287 K N -1.015 119.374 120.400 -0.019 0.000 2.426 287 K HA 0.016 4.337 4.320 0.001 0.000 0.193 287 K C 0.381 176.975 176.600 -0.009 0.000 1.028 287 K CA 0.466 56.742 56.287 -0.019 0.000 1.047 287 K CB -0.391 32.090 32.500 -0.031 0.000 0.821 287 K HN 0.518 nan 8.250 nan 0.000 0.513 288 N N 2.272 120.969 118.700 -0.005 0.000 2.725 288 N HA -0.175 4.566 4.740 0.001 0.000 0.251 288 N C -1.431 174.081 175.510 0.002 0.000 1.031 288 N CA 0.623 53.674 53.050 0.002 0.000 0.720 288 N CB -0.563 37.925 38.487 0.002 0.000 0.930 288 N HN 0.109 nan 8.380 nan 0.000 0.543 289 E N -0.569 119.630 120.200 -0.003 0.000 2.274 289 E HA 0.490 4.841 4.350 0.001 0.000 0.269 289 E C -0.363 176.226 176.600 -0.018 0.000 0.891 289 E CA -0.393 56.002 56.400 -0.008 0.000 0.784 289 E CB 1.290 30.980 29.700 -0.016 0.000 1.225 289 E HN 0.392 nan 8.360 nan 0.000 0.412 290 A N 2.148 124.968 122.820 0.000 0.000 2.520 290 A HA 0.530 4.851 4.320 0.001 0.000 0.235 290 A C 0.087 177.594 177.584 -0.128 0.000 1.065 290 A CA 0.469 52.495 52.037 -0.018 0.000 0.764 290 A CB 0.331 19.368 19.000 0.063 0.000 1.002 290 A HN 0.583 nan 8.150 nan 0.000 0.502 291 A N 1.120 123.841 122.820 -0.166 0.000 2.384 291 A HA 0.763 5.084 4.320 0.001 0.000 0.312 291 A C -0.707 176.758 177.584 -0.197 0.000 1.113 291 A CA -0.568 51.361 52.037 -0.181 0.000 0.779 291 A CB 0.557 19.480 19.000 -0.129 0.000 1.307 291 A HN 0.651 nan 8.150 nan 0.000 0.436 292 F N 0.616 120.525 119.950 -0.068 0.000 2.389 292 F HA 0.487 5.016 4.527 0.003 0.000 0.337 292 F C 0.586 176.329 175.800 -0.095 0.000 1.112 292 F CA -0.137 57.842 58.000 -0.036 0.000 1.192 292 F CB 0.803 39.868 39.000 0.109 0.000 1.185 292 F HN 0.358 nan 8.300 nan 0.000 0.552 293 L N 1.284 122.581 121.223 0.123 0.000 2.397 293 L HA 0.336 4.677 4.340 0.001 0.000 0.266 293 L C 1.241 178.186 176.870 0.125 0.000 1.040 293 L CA -0.435 54.369 54.840 -0.059 0.000 0.800 293 L CB 1.404 43.227 42.059 -0.393 0.000 1.324 293 L HN 0.685 nan 8.230 nan 0.000 0.469 294 S N -0.739 115.024 115.700 0.106 0.000 2.470 294 S HA 0.077 4.548 4.470 0.001 0.000 0.225 294 S C 0.611 175.362 174.600 0.253 0.000 1.006 294 S CA -0.066 58.262 58.200 0.214 0.000 0.934 294 S CB -0.117 63.174 63.200 0.152 0.000 0.778 294 S HN 0.415 nan 8.310 nan 0.000 0.517 295 M N 3.050 122.727 119.600 0.129 0.000 2.233 295 M HA 0.446 4.927 4.480 0.001 0.000 0.350 295 M C 0.372 176.759 176.300 0.145 0.000 1.176 295 M CA 0.337 55.703 55.300 0.109 0.000 1.150 295 M CB 1.034 33.644 32.600 0.017 0.000 1.530 295 M HN 0.403 nan 8.290 nan 0.000 0.459 296 T N -2.377 112.238 114.554 0.101 0.000 2.816 296 T HA 0.636 4.987 4.350 0.001 0.000 0.299 296 T C -0.954 173.533 174.700 -0.355 0.000 1.230 296 T CA -0.946 61.109 62.100 -0.075 0.000 1.007 296 T CB 1.653 70.351 68.868 -0.284 0.000 1.289 296 T HN 0.748 nan 8.240 nan 0.000 0.508 297 D N 0.050 119.999 120.400 -0.752 0.000 2.891 297 D HA 0.251 4.892 4.640 0.001 0.000 0.312 297 D C 0.793 176.838 176.300 -0.425 0.000 1.354 297 D CA -0.507 53.032 54.000 -0.767 0.000 0.838 297 D CB 0.103 40.083 40.800 -1.368 0.000 1.117 297 D HN 0.348 nan 8.370 nan 0.000 0.473 298 S N 0.411 115.934 115.700 -0.296 0.000 2.402 298 S HA -0.130 4.341 4.470 0.001 0.000 0.229 298 S C 1.672 176.187 174.600 -0.142 0.000 1.021 298 S CA 0.812 58.895 58.200 -0.195 0.000 0.974 298 S CB 0.234 63.340 63.200 -0.157 0.000 0.800 298 S HN 0.415 nan 8.310 nan 0.000 0.484 299 K N 0.773 121.095 120.400 -0.130 0.000 1.991 299 K HA -0.016 4.305 4.320 0.001 0.000 0.207 299 K C -0.243 176.300 176.600 -0.095 0.000 1.045 299 K CA 1.086 57.320 56.287 -0.089 0.000 0.937 299 K CB 0.056 32.517 32.500 -0.066 0.000 0.720 299 K HN 0.173 nan 8.250 nan 0.000 0.438 300 T N 1.629 116.111 114.554 -0.120 0.000 2.864 300 T HA 0.104 4.454 4.350 0.001 0.000 0.299 300 T C -1.419 173.187 174.700 -0.156 0.000 1.011 300 T CA -0.627 61.408 62.100 -0.109 0.000 0.975 300 T CB 1.557 70.379 68.868 -0.076 0.000 0.962 300 T HN 0.156 nan 8.240 nan 0.000 0.448 301 E N 1.978 122.092 120.200 -0.143 0.000 2.608 301 E HA 0.286 4.637 4.350 0.001 0.000 0.259 301 E C 1.419 177.933 176.600 -0.142 0.000 0.951 301 E CA 1.732 58.035 56.400 -0.162 0.000 0.945 301 E CB -0.292 29.344 29.700 -0.107 0.000 0.916 301 E HN 0.904 nan 8.360 nan 0.000 0.477 302 G N 4.379 113.075 108.800 -0.174 0.000 2.225 302 G HA2 -0.303 3.658 3.960 0.001 0.000 0.254 302 G HA3 -0.303 3.658 3.960 0.001 0.000 0.254 302 G C -0.031 174.854 174.900 -0.025 0.000 0.988 302 G CA 0.410 45.469 45.100 -0.067 0.000 0.625 302 G HN 0.496 nan 8.290 nan 0.000 0.527 303 K N 0.618 120.943 120.400 -0.125 0.000 2.414 303 K HA 0.521 4.842 4.320 0.001 0.000 0.251 303 K C -0.785 175.746 176.600 -0.116 0.000 1.037 303 K CA -0.620 55.641 56.287 -0.043 0.000 0.980 303 K CB 0.578 33.052 32.500 -0.043 0.000 1.280 303 K HN 0.105 nan 8.250 nan 0.000 0.451 304 F N 1.701 121.669 119.950 0.030 0.000 2.427 304 F HA 0.134 4.662 4.527 0.002 0.000 0.352 304 F C 1.346 177.111 175.800 -0.058 0.000 1.100 304 F CA 0.139 58.154 58.000 0.024 0.000 1.191 304 F CB 1.133 40.226 39.000 0.154 0.000 1.128 304 F HN 0.386 nan 8.300 nan 0.000 0.533 305 T N -0.046 114.525 114.554 0.029 0.000 2.901 305 T HA 0.574 4.925 4.350 0.001 0.000 0.293 305 T C -0.814 173.837 174.700 -0.082 0.000 1.084 305 T CA -0.874 61.186 62.100 -0.067 0.000 1.008 305 T CB 1.060 69.927 68.868 -0.001 0.000 1.170 305 T HN 0.240 nan 8.240 nan 0.000 0.509 306 Y N 0.968 121.335 120.300 0.111 0.000 2.260 306 Y HA 0.344 4.894 4.550 0.001 0.000 0.339 306 Y C -1.305 174.639 175.900 0.072 0.000 1.317 306 Y CA -1.833 56.322 58.100 0.092 0.000 1.514 306 Y CB -0.100 38.407 38.460 0.079 0.000 1.382 306 Y HN 0.447 nan 8.280 nan 0.000 0.581 307 P HA -0.156 nan 4.420 nan 0.000 0.219 307 P C 1.248 178.617 177.300 0.115 0.000 1.146 307 P CA 2.263 65.449 63.100 0.144 0.000 0.808 307 P CB -0.070 31.693 31.700 0.106 0.000 0.779 308 T N -5.548 109.088 114.554 0.137 0.000 3.055 308 T HA 0.170 4.521 4.350 0.001 0.000 0.265 308 T C 1.665 176.425 174.700 0.099 0.000 1.111 308 T CA 1.026 63.186 62.100 0.100 0.000 1.118 308 T CB -0.760 68.162 68.868 0.090 0.000 0.909 308 T HN 0.233 nan 8.240 nan 0.000 0.501 309 G N 1.114 109.988 108.800 0.124 0.000 2.201 309 G HA2 -0.227 3.733 3.960 0.001 0.000 0.212 309 G HA3 -0.227 3.733 3.960 0.001 0.000 0.212 309 G C -0.124 174.841 174.900 0.108 0.000 0.994 309 G CA 0.098 45.252 45.100 0.089 0.000 0.644 309 G HN 0.915 nan 8.290 nan 0.000 0.508 310 E N 1.501 121.808 120.200 0.179 0.000 2.392 310 E HA 0.506 4.856 4.350 0.001 0.000 0.264 310 E C 0.507 177.225 176.600 0.197 0.000 1.024 310 E CA 0.121 56.650 56.400 0.216 0.000 0.903 310 E CB 0.391 30.266 29.700 0.293 0.000 0.963 310 E HN 0.204 nan 8.360 nan 0.000 0.432 311 S N 3.131 118.913 115.700 0.138 0.000 2.593 311 S HA 0.164 4.635 4.470 0.001 0.000 0.269 311 S C 0.294 174.933 174.600 0.066 0.000 1.334 311 S CA -0.686 57.555 58.200 0.069 0.000 1.015 311 S CB 0.415 63.665 63.200 0.084 0.000 0.912 311 S HN 0.426 nan 8.310 nan 0.000 0.541 312 L N 2.043 123.233 121.223 -0.054 0.000 2.485 312 L HA 0.070 4.411 4.340 0.001 0.000 0.275 312 L C 1.305 178.307 176.870 0.219 0.000 1.207 312 L CA -0.293 54.532 54.840 -0.026 0.000 0.855 312 L CB 0.107 42.174 42.059 0.013 0.000 1.114 312 L HN 0.648 nan 8.230 nan 0.000 0.485 313 V N 0.280 120.428 119.914 0.389 0.000 3.578 313 V HA 0.236 4.357 4.120 0.001 0.000 0.290 313 V C -0.213 176.058 176.094 0.295 0.000 1.376 313 V CA -0.067 62.409 62.300 0.294 0.000 1.083 313 V CB -0.457 31.531 31.823 0.275 0.000 0.911 313 V HN 0.716 nan 8.190 nan 0.000 0.433 314 Y N 0.630 121.018 120.300 0.147 0.000 2.565 314 Y HA 0.665 5.216 4.550 0.001 0.000 0.330 314 Y C -0.930 174.901 175.900 -0.115 0.000 1.150 314 Y CA -0.077 58.037 58.100 0.023 0.000 1.055 314 Y CB 1.756 40.250 38.460 0.057 0.000 1.337 314 Y HN 0.247 nan 8.280 nan 0.000 0.457 315 S N 3.167 118.065 115.700 -1.338 0.000 2.550 315 S HA 0.479 4.950 4.470 0.001 0.000 0.270 315 S C -1.725 171.632 174.600 -2.073 0.000 1.145 315 S CA -0.903 56.232 58.200 -1.774 0.000 0.852 315 S CB 1.832 64.454 63.200 -0.963 0.000 1.119 315 S HN 0.709 nan 8.310 nan 0.000 0.465 316 N N 0.475 117.673 118.700 -2.502 0.000 2.646 316 N HA 0.319 5.060 4.740 0.001 0.000 0.303 316 N C -1.663 173.271 175.510 -0.959 0.000 1.921 316 N CA -0.535 51.634 53.050 -1.468 0.000 0.872 316 N CB 0.104 37.876 38.487 -1.193 0.000 1.327 316 N HN 0.725 nan 8.380 nan 0.000 0.492 317 W N 1.648 122.612 121.300 -0.560 0.000 2.223 317 W HA 0.367 5.027 4.660 0.001 0.000 0.334 317 W C 1.126 177.569 176.519 -0.127 0.000 1.334 317 W CA -0.757 56.453 57.345 -0.225 0.000 1.246 317 W CB 0.499 29.852 29.460 -0.179 0.000 1.184 317 W HN 0.183 nan 8.180 nan 0.000 0.563 318 A N 5.121 128.101 122.820 0.266 0.000 2.406 318 A HA 0.356 4.677 4.320 0.001 0.000 0.243 318 A C -2.196 175.476 177.584 0.146 0.000 1.082 318 A CA -1.305 50.851 52.037 0.198 0.000 0.786 318 A CB -0.426 18.749 19.000 0.293 0.000 1.029 318 A HN 0.414 nan 8.150 nan 0.000 0.495 319 P HA 0.251 nan 4.420 nan 0.000 0.264 319 P C 0.973 178.295 177.300 0.036 0.000 1.193 319 P CA 1.959 65.088 63.100 0.047 0.000 0.763 319 P CB 0.582 32.301 31.700 0.032 0.000 0.810 320 G N 1.441 110.240 108.800 -0.002 0.000 2.217 320 G HA2 -0.181 3.780 3.960 0.001 0.000 0.246 320 G HA3 -0.181 3.780 3.960 0.001 0.000 0.246 320 G C 0.071 174.932 174.900 -0.065 0.000 0.990 320 G CA -0.284 44.800 45.100 -0.026 0.000 0.627 320 G HN 0.518 nan 8.290 nan 0.000 0.522 321 E N 1.443 121.601 120.200 -0.069 0.000 2.222 321 E HA 0.502 4.853 4.350 0.001 0.000 0.272 321 E C -2.385 173.839 176.600 -0.626 0.000 0.982 321 E CA -1.892 54.397 56.400 -0.187 0.000 0.842 321 E CB 1.825 31.556 29.700 0.052 0.000 1.144 321 E HN 0.274 nan 8.360 nan 0.000 0.397 322 P HA 0.126 nan 4.420 nan 0.000 0.278 322 P C -0.030 177.103 177.300 -0.279 0.000 1.238 322 P CA -0.243 62.464 63.100 -0.656 0.000 0.794 322 P CB 0.690 31.885 31.700 -0.841 0.000 0.955 323 N N 0.526 119.152 118.700 -0.123 0.000 2.170 323 N HA -0.014 4.727 4.740 0.001 0.000 0.222 323 N C 0.079 175.575 175.510 -0.023 0.000 1.218 323 N CA -0.200 52.811 53.050 -0.064 0.000 0.889 323 N CB -0.765 37.701 38.487 -0.035 0.000 1.083 323 N HN 0.270 nan 8.380 nan 0.000 0.520 324 D N 0.967 121.367 120.400 0.002 0.000 2.704 324 D HA -0.257 4.384 4.640 0.001 0.000 0.232 324 D C -0.934 175.375 176.300 0.014 0.000 1.183 324 D CA 0.768 54.779 54.000 0.019 0.000 0.647 324 D CB -1.350 39.449 40.800 -0.002 0.000 1.013 324 D HN 0.527 nan 8.370 nan 0.000 0.415 325 D N -0.574 119.840 120.400 0.025 0.000 2.533 325 D HA 0.329 4.970 4.640 0.001 0.000 0.236 325 D C 1.702 178.015 176.300 0.022 0.000 1.137 325 D CA 1.919 55.934 54.000 0.024 0.000 0.867 325 D CB 0.120 40.942 40.800 0.038 0.000 1.170 325 D HN 0.507 nan 8.370 nan 0.000 0.474 326 G N 2.561 111.370 108.800 0.015 0.000 2.175 326 G HA2 -0.224 3.736 3.960 0.001 0.000 0.265 326 G HA3 -0.224 3.736 3.960 0.001 0.000 0.265 326 G C 1.063 175.967 174.900 0.006 0.000 0.979 326 G CA 0.548 45.655 45.100 0.012 0.000 0.663 326 G HN 1.653 nan 8.290 nan 0.000 0.533 327 G N -1.208 107.594 108.800 0.003 0.000 2.198 327 G HA2 0.089 4.050 3.960 0.001 0.000 0.260 327 G HA3 0.089 4.050 3.960 0.001 0.000 0.260 327 G C 0.672 175.568 174.900 -0.007 0.000 1.025 327 G CA 1.584 46.681 45.100 -0.006 0.000 0.769 327 G HN 2.432 nan 8.290 nan 0.000 0.507 328 S N -1.494 114.208 115.700 0.003 0.000 2.828 328 S HA 0.485 4.955 4.470 0.001 0.000 0.240 328 S C -0.401 174.208 174.600 0.015 0.000 0.912 328 S CA -0.354 57.847 58.200 0.002 0.000 1.100 328 S CB 0.565 63.770 63.200 0.007 0.000 1.271 328 S HN 0.417 nan 8.310 nan 0.000 0.476 329 E N 1.073 121.288 120.200 0.025 0.000 2.207 329 E HA 0.319 4.670 4.350 0.001 0.000 0.250 329 E C -0.953 175.686 176.600 0.065 0.000 0.890 329 E CA -0.473 55.963 56.400 0.061 0.000 0.749 329 E CB 1.160 30.915 29.700 0.093 0.000 1.193 329 E HN 0.176 nan 8.360 nan 0.000 0.423 330 D N 0.930 121.329 120.400 -0.000 0.000 2.433 330 D HA 0.095 4.736 4.640 0.001 0.000 0.211 330 D C 0.084 176.354 176.300 -0.049 0.000 1.114 330 D CA 0.114 54.064 54.000 -0.084 0.000 0.837 330 D CB 0.404 41.090 40.800 -0.190 0.000 0.984 330 D HN 0.254 nan 8.370 nan 0.000 0.505 331 c N 0.013 118.607 118.600 -0.011 0.000 2.423 331 c HA 0.728 5.299 4.570 0.001 0.000 0.378 331 c C 0.131 174.342 174.090 0.202 0.000 1.244 331 c CA -0.656 55.626 56.329 -0.079 0.000 1.978 331 c CB 2.051 44.349 42.510 -0.354 0.000 2.252 331 c HN -0.087 nan 8.230 nan 0.000 0.526 332 V N 1.458 121.471 119.914 0.166 0.000 2.656 332 V HA 0.509 4.630 4.120 0.001 0.000 0.307 332 V C -0.455 175.645 176.094 0.010 0.000 1.051 332 V CA -0.435 61.896 62.300 0.050 0.000 0.893 332 V CB 1.679 33.371 31.823 -0.219 0.000 0.999 332 V HN 0.994 nan 8.190 nan 0.000 0.426 333 E N 4.456 124.557 120.200 -0.165 0.000 2.277 333 E HA 0.748 5.099 4.350 0.001 0.000 0.266 333 E C -1.203 175.098 176.600 -0.499 0.000 0.901 333 E CA -0.836 55.374 56.400 -0.317 0.000 0.782 333 E CB 3.173 32.662 29.700 -0.351 0.000 1.228 333 E HN 0.631 nan 8.360 nan 0.000 0.424 334 I N 2.966 123.278 120.570 -0.429 0.000 2.378 334 I HA 0.359 4.530 4.170 0.001 0.000 0.291 334 I C -1.205 174.799 176.117 -0.188 0.000 0.992 334 I CA -0.958 60.146 61.300 -0.327 0.000 1.154 334 I CB 0.520 38.377 38.000 -0.237 0.000 1.315 334 I HN 0.520 nan 8.210 nan 0.000 0.448 335 F N 3.766 123.736 119.950 0.034 0.000 2.368 335 F HA 0.223 4.751 4.527 0.002 0.000 0.308 335 F C 2.117 177.922 175.800 0.008 0.000 1.198 335 F CA -0.469 57.538 58.000 0.013 0.000 1.130 335 F CB 0.415 39.435 39.000 0.033 0.000 1.300 335 F HN 0.575 nan 8.300 nan 0.000 0.537 336 T N -2.379 112.312 114.554 0.228 0.000 2.929 336 T HA -0.180 4.171 4.350 0.001 0.000 0.271 336 T C 1.045 175.807 174.700 0.103 0.000 1.085 336 T CA 1.236 63.401 62.100 0.109 0.000 1.125 336 T CB -0.661 68.242 68.868 0.058 0.000 0.874 336 T HN 0.559 nan 8.240 nan 0.000 0.494 337 N N 1.296 120.083 118.700 0.145 0.000 2.383 337 N HA 0.234 4.975 4.740 0.001 0.000 0.192 337 N C 1.535 177.121 175.510 0.128 0.000 1.141 337 N CA 0.529 53.646 53.050 0.111 0.000 0.851 337 N CB -0.434 38.110 38.487 0.094 0.000 0.976 337 N HN 0.598 nan 8.380 nan 0.000 0.465 338 G N -0.401 108.492 108.800 0.155 0.000 2.205 338 G HA2 -0.293 3.668 3.960 0.001 0.000 0.261 338 G HA3 -0.293 3.668 3.960 0.001 0.000 0.261 338 G C -0.030 174.983 174.900 0.188 0.000 0.980 338 G CA 0.313 45.502 45.100 0.148 0.000 0.632 338 G HN 0.380 nan 8.290 nan 0.000 0.533 339 K N -0.278 120.250 120.400 0.213 0.000 2.126 339 K HA 0.434 4.755 4.320 0.001 0.000 0.257 339 K C 0.030 176.761 176.600 0.219 0.000 1.007 339 K CA -0.423 55.971 56.287 0.178 0.000 0.928 339 K CB 0.599 33.244 32.500 0.240 0.000 1.013 339 K HN 0.214 nan 8.250 nan 0.000 0.473 340 W N 0.565 121.743 121.300 -0.202 0.000 2.516 340 W HA 0.345 5.007 4.660 0.003 0.000 0.343 340 W C 0.341 176.775 176.519 -0.142 0.000 1.094 340 W CA -0.741 56.391 57.345 -0.354 0.000 1.250 340 W CB 0.152 29.231 29.460 -0.636 0.000 1.308 340 W HN 0.517 nan 8.180 nan 0.000 0.588 341 N N 1.544 120.247 118.700 0.004 0.000 2.369 341 N HA 0.121 4.862 4.740 0.001 0.000 0.287 341 N C -1.451 174.160 175.510 0.169 0.000 1.067 341 N CA -0.468 52.654 53.050 0.119 0.000 0.888 341 N CB 1.207 39.649 38.487 -0.075 0.000 1.616 341 N HN 0.345 nan 8.380 nan 0.000 0.482 342 D N 1.463 122.011 120.400 0.246 0.000 2.382 342 D HA 0.314 4.954 4.640 0.001 0.000 0.245 342 D C -0.200 176.198 176.300 0.162 0.000 1.120 342 D CA 0.020 54.151 54.000 0.218 0.000 0.890 342 D CB 1.346 42.282 40.800 0.225 0.000 1.201 342 D HN 0.494 nan 8.370 nan 0.000 0.433 343 R N 0.662 121.269 120.500 0.179 0.000 2.740 343 R HA 0.617 4.958 4.340 0.001 0.000 0.273 343 R C -1.373 175.037 176.300 0.183 0.000 0.998 343 R CA -0.740 55.459 56.100 0.166 0.000 0.900 343 R CB 1.655 32.042 30.300 0.145 0.000 1.223 343 R HN 0.526 nan 8.270 nan 0.000 0.466 344 A N 2.082 124.991 122.820 0.149 0.000 2.548 344 A HA 0.104 4.425 4.320 0.001 0.000 0.247 344 A C 0.958 178.655 177.584 0.189 0.000 1.067 344 A CA -0.023 52.088 52.037 0.122 0.000 0.757 344 A CB -0.426 18.633 19.000 0.099 0.000 0.996 344 A HN 0.979 nan 8.150 nan 0.000 0.504 345 c N 2.376 121.018 118.600 0.070 0.000 2.419 345 c HA -0.041 4.529 4.570 0.001 0.000 0.283 345 c C 2.536 176.710 174.090 0.140 0.000 1.373 345 c CA 1.003 57.326 56.329 -0.009 0.000 1.781 345 c CB -1.421 40.968 42.510 -0.202 0.000 1.886 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.095 108.982 108.800 0.144 0.000 2.650 346 G HA2 -0.016 3.945 3.960 0.001 0.000 0.214 346 G HA3 -0.016 3.945 3.960 0.001 0.000 0.214 346 G C 0.617 175.637 174.900 0.200 0.000 1.136 346 G CA 0.233 45.420 45.100 0.147 0.000 0.789 346 G HN 0.467 nan 8.290 nan 0.000 0.536 347 E N 0.600 120.961 120.200 0.269 0.000 2.392 347 E HA 0.245 4.596 4.350 0.001 0.000 0.259 347 E C -0.132 176.646 176.600 0.297 0.000 1.108 347 E CA 0.094 56.630 56.400 0.226 0.000 0.916 347 E CB 0.844 30.644 29.700 0.167 0.000 0.989 347 E HN 0.180 nan 8.360 nan 0.000 0.432 348 K N 2.275 122.767 120.400 0.154 0.000 2.213 348 K HA 0.392 4.713 4.320 0.001 0.000 0.270 348 K C 0.113 176.698 176.600 -0.026 0.000 1.002 348 K CA -0.649 55.726 56.287 0.147 0.000 0.868 348 K CB 1.257 33.826 32.500 0.114 0.000 1.093 348 K HN 0.111 nan 8.250 nan 0.000 0.454 349 R N 1.559 122.001 120.500 -0.097 0.000 2.867 349 R HA 0.345 4.686 4.340 0.001 0.000 0.268 349 R C -0.783 175.472 176.300 -0.074 0.000 1.014 349 R CA -1.379 54.548 56.100 -0.288 0.000 0.946 349 R CB 0.906 30.637 30.300 -0.949 0.000 1.208 349 R HN 0.435 nan 8.270 nan 0.000 0.477 350 L N 1.392 122.562 121.223 -0.090 0.000 2.540 350 L HA 0.029 4.370 4.340 0.001 0.000 0.276 350 L C -0.533 176.315 176.870 -0.036 0.000 1.212 350 L CA 0.435 55.244 54.840 -0.052 0.000 0.893 350 L CB 0.490 42.505 42.059 -0.074 0.000 1.138 350 L HN 0.266 nan 8.230 nan 0.000 0.491 351 V N 6.563 126.432 119.914 -0.075 0.000 2.408 351 V HA 0.341 4.462 4.120 0.001 0.000 0.267 351 V C -0.114 175.908 176.094 -0.119 0.000 1.047 351 V CA -0.386 61.865 62.300 -0.081 0.000 0.937 351 V CB 1.076 32.801 31.823 -0.163 0.000 0.999 351 V HN 0.544 nan 8.190 nan 0.000 0.472 352 V N 4.867 124.745 119.914 -0.060 0.000 2.525 352 V HA 0.413 4.534 4.120 0.001 0.000 0.299 352 V C -0.132 175.957 176.094 -0.008 0.000 1.034 352 V CA -0.492 61.785 62.300 -0.040 0.000 0.863 352 V CB 1.720 33.499 31.823 -0.073 0.000 0.999 352 V HN 0.955 nan 8.190 nan 0.000 0.423 353 c N 3.641 122.245 118.600 0.007 0.000 2.401 353 c HA 0.805 5.376 4.570 0.001 0.000 0.356 353 c C 0.186 174.197 174.090 -0.131 0.000 1.192 353 c CA -0.720 55.526 56.329 -0.138 0.000 2.028 353 c CB 1.273 43.597 42.510 -0.310 0.000 2.344 353 c HN 1.014 nan 8.230 nan 0.000 0.525 354 E N 0.354 120.326 120.200 -0.379 0.000 2.238 354 E HA 0.791 5.142 4.350 0.001 0.000 0.267 354 E C -1.677 174.509 176.600 -0.690 0.000 0.887 354 E CA -0.343 55.851 56.400 -0.344 0.000 0.769 354 E CB 1.366 30.932 29.700 -0.224 0.000 1.187 354 E HN 0.516 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.884 119.950 -0.109 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 355 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574