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 3ikr_1_B DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 206 S N 1.002 116.700 115.700 -0.003 0.000 2.382 206 S HA -0.069 4.402 4.470 0.002 0.000 0.228 206 S C 1.816 176.414 174.600 -0.003 0.000 1.027 206 S CA 1.540 59.738 58.200 -0.003 0.000 0.991 206 S CB -0.743 62.455 63.200 -0.003 0.000 0.823 206 S HN 0.466 nan 8.310 nan 0.000 0.469 207 L N 1.247 122.468 121.223 -0.003 0.000 2.093 207 L HA 0.005 4.346 4.340 0.002 0.000 0.208 207 L C 3.089 179.958 176.870 -0.003 0.000 1.085 207 L CA 1.423 56.261 54.840 -0.003 0.000 0.755 207 L CB -0.517 41.540 42.059 -0.003 0.000 0.904 207 L HN 0.387 nan 8.230 nan 0.000 0.435 208 R N 0.331 120.829 120.500 -0.002 0.000 2.083 208 R HA -0.266 4.075 4.340 0.002 0.000 0.237 208 R C 2.312 178.611 176.300 -0.002 0.000 1.137 208 R CA 1.965 58.064 56.100 -0.002 0.000 0.951 208 R CB -0.174 30.126 30.300 -0.001 0.000 0.851 208 R HN 0.211 nan 8.270 nan 0.000 0.434 209 Q N 0.725 120.524 119.800 -0.002 0.000 2.050 209 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 209 Q C 2.046 178.044 176.000 -0.003 0.000 0.980 209 Q CA 2.184 57.986 55.803 -0.002 0.000 0.840 209 Q CB -0.061 28.675 28.738 -0.003 0.000 0.898 209 Q HN 0.537 nan 8.270 nan 0.000 0.424 210 Q N -1.018 118.780 119.800 -0.003 0.000 2.124 210 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 210 Q C 2.100 178.099 176.000 -0.003 0.000 0.977 210 Q CA 1.654 57.455 55.803 -0.004 0.000 0.850 210 Q CB -0.055 28.681 28.738 -0.004 0.000 0.901 210 Q HN 0.261 nan 8.270 nan 0.000 0.429 211 V N 1.494 121.407 119.914 -0.002 0.000 2.358 211 V HA -0.242 3.879 4.120 0.002 0.000 0.246 211 V C 1.910 178.005 176.094 0.000 0.000 1.047 211 V CA 1.959 64.258 62.300 -0.001 0.000 1.035 211 V CB -0.522 31.301 31.823 -0.001 0.000 0.658 211 V HN 0.367 nan 8.190 nan 0.000 0.452 212 E N 0.531 120.732 120.200 0.001 0.000 2.150 212 E HA -0.159 4.192 4.350 0.002 0.000 0.193 212 E C 2.295 178.896 176.600 0.002 0.000 0.985 212 E CA 1.220 57.621 56.400 0.002 0.000 0.814 212 E CB -0.303 29.398 29.700 0.001 0.000 0.752 212 E HN 0.613 nan 8.360 nan 0.000 0.466 213 A N 1.344 124.164 122.820 0.000 0.000 1.898 213 A HA -0.109 4.212 4.320 0.002 0.000 0.216 213 A C 2.199 179.784 177.584 0.002 0.000 1.181 213 A CA 0.834 52.870 52.037 -0.001 0.000 0.620 213 A CB -0.530 18.468 19.000 -0.004 0.000 0.819 213 A HN 0.114 nan 8.150 nan 0.000 0.442 214 L N -0.688 120.536 121.223 0.002 0.000 2.083 214 L HA -0.255 4.086 4.340 0.002 0.000 0.209 214 L C 2.879 179.755 176.870 0.009 0.000 1.083 214 L CA 1.480 56.322 54.840 0.003 0.000 0.752 214 L CB -0.592 41.466 42.059 -0.000 0.000 0.899 214 L HN 0.498 nan 8.230 nan 0.000 0.433 215 Q N -0.368 119.437 119.800 0.009 0.000 2.135 215 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 215 Q C 2.293 178.307 176.000 0.023 0.000 0.981 215 Q CA 1.507 57.319 55.803 0.014 0.000 0.856 215 Q CB -0.407 28.337 28.738 0.011 0.000 0.902 215 Q HN 0.620 nan 8.270 nan 0.000 0.425 216 G N 0.643 109.456 108.800 0.022 0.000 2.408 216 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 216 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 216 G C 1.245 176.177 174.900 0.053 0.000 1.150 216 G CA 0.360 45.479 45.100 0.032 0.000 0.776 216 G HN 0.279 nan 8.290 nan 0.000 0.542 217 Q N -0.192 119.632 119.800 0.041 0.000 2.123 217 Q HA -0.005 4.336 4.340 0.002 0.000 0.199 217 Q C 2.793 178.844 176.000 0.085 0.000 0.966 217 Q CA 1.007 56.846 55.803 0.060 0.000 0.845 217 Q CB -0.112 28.643 28.738 0.027 0.000 0.907 217 Q HN 0.390 nan 8.270 nan 0.000 0.439 218 V N 0.998 120.942 119.914 0.050 0.000 2.358 218 V HA -0.280 3.841 4.120 0.002 0.000 0.246 218 V C 2.303 178.425 176.094 0.046 0.000 1.047 218 V CA 1.983 64.304 62.300 0.035 0.000 1.035 218 V CB -0.559 31.273 31.823 0.015 0.000 0.658 218 V HN 0.392 nan 8.190 nan 0.000 0.452 219 Q N -0.261 119.573 119.800 0.057 0.000 2.096 219 Q HA -0.306 4.035 4.340 0.002 0.000 0.204 219 Q C 2.244 178.288 176.000 0.074 0.000 0.982 219 Q CA 2.391 58.228 55.803 0.057 0.000 0.850 219 Q CB -0.234 28.537 28.738 0.056 0.000 0.901 219 Q HN 0.854 nan 8.270 nan 0.000 0.422 220 H N -0.043 119.041 119.070 0.023 0.000 2.321 220 H HA -0.088 4.469 4.556 0.002 0.000 0.300 220 H C 1.817 177.171 175.328 0.044 0.000 1.087 220 H CA 1.942 58.008 56.048 0.030 0.000 1.319 220 H CB -0.221 29.553 29.762 0.020 0.000 1.379 220 H HN 0.258 nan 8.280 nan 0.000 0.501 221 L N 0.052 121.256 121.223 -0.031 0.000 2.046 221 L HA -0.213 4.128 4.340 0.002 0.000 0.208 221 L C 2.664 179.522 176.870 -0.020 0.000 1.077 221 L CA 1.617 56.418 54.840 -0.065 0.000 0.747 221 L CB -0.451 41.604 42.059 -0.007 0.000 0.896 221 L HN 0.459 nan 8.230 nan 0.000 0.432 222 Q N -0.435 119.372 119.800 0.012 0.000 2.084 222 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 222 Q C 2.427 178.471 176.000 0.072 0.000 0.978 222 Q CA 1.640 57.486 55.803 0.072 0.000 0.844 222 Q CB -0.286 28.483 28.738 0.051 0.000 0.898 222 Q HN 0.572 nan 8.270 nan 0.000 0.426 223 A N 1.141 123.962 122.820 0.000 0.000 1.873 223 A HA -0.083 4.238 4.320 0.002 0.000 0.215 223 A C 2.314 179.888 177.584 -0.017 0.000 1.186 223 A CA 1.539 53.569 52.037 -0.013 0.000 0.616 223 A CB -0.794 18.191 19.000 -0.026 0.000 0.823 223 A HN 0.389 nan 8.150 nan 0.000 0.442 224 A N -1.298 121.466 122.820 -0.092 0.000 1.902 224 A HA -0.026 4.295 4.320 0.002 0.000 0.217 224 A C 2.037 179.721 177.584 0.167 0.000 1.181 224 A CA 1.620 53.650 52.037 -0.012 0.000 0.623 224 A CB -0.696 18.189 19.000 -0.191 0.000 0.818 224 A HN 0.631 nan 8.150 nan 0.000 0.443 225 F N 0.907 120.848 119.950 -0.015 0.000 2.134 225 F HA -0.113 4.415 4.527 0.001 0.000 0.299 225 F C 2.699 178.536 175.800 0.062 0.000 1.097 225 F CA 1.478 59.496 58.000 0.030 0.000 1.264 225 F CB -0.607 38.384 39.000 -0.015 0.000 1.001 225 F HN 0.242 nan 8.300 nan 0.000 0.479 226 S N -0.330 115.349 115.700 -0.034 0.000 2.374 226 S HA -0.324 4.147 4.470 0.002 0.000 0.227 226 S C 2.201 176.709 174.600 -0.154 0.000 1.037 226 S CA 1.849 59.969 58.200 -0.133 0.000 1.024 226 S CB -0.633 62.548 63.200 -0.031 0.000 0.861 226 S HN 0.709 nan 8.310 nan 0.000 0.456 227 Q N -1.243 118.512 119.800 -0.076 0.000 2.046 227 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 227 Q C 1.746 177.634 176.000 -0.185 0.000 0.975 227 Q CA 1.671 57.407 55.803 -0.112 0.000 0.836 227 Q CB -0.319 28.370 28.738 -0.081 0.000 0.896 227 Q HN 0.739 nan 8.270 nan 0.000 0.428 228 Y N 0.883 121.085 120.300 -0.164 0.000 2.421 228 Y HA -0.116 4.435 4.550 0.002 0.000 0.292 228 Y C 2.101 177.865 175.900 -0.227 0.000 1.136 228 Y CA 1.169 59.179 58.100 -0.149 0.000 1.255 228 Y CB 0.160 38.573 38.460 -0.079 0.000 0.991 228 Y HN 0.093 nan 8.280 nan 0.000 0.552 229 K N 0.149 120.374 120.400 -0.291 0.000 2.057 229 K HA -0.172 4.149 4.320 0.002 0.000 0.206 229 K C 1.952 178.459 176.600 -0.156 0.000 1.050 229 K CA 1.445 57.543 56.287 -0.315 0.000 0.935 229 K CB -0.119 32.106 32.500 -0.458 0.000 0.715 229 K HN 0.273 nan 8.250 nan 0.000 0.439 230 K N 0.600 120.911 120.400 -0.148 0.000 2.057 230 K HA -0.102 4.219 4.320 0.002 0.000 0.207 230 K C 2.106 178.671 176.600 -0.059 0.000 1.049 230 K CA 1.199 57.429 56.287 -0.094 0.000 0.931 230 K CB -0.143 32.288 32.500 -0.114 0.000 0.714 230 K HN -0.067 nan 8.250 nan 0.000 0.440 231 V N 1.713 121.560 119.914 -0.112 0.000 2.295 231 V HA -0.261 3.860 4.120 0.002 0.000 0.246 231 V C 2.407 178.515 176.094 0.024 0.000 1.049 231 V CA 2.176 64.430 62.300 -0.076 0.000 1.024 231 V CB -0.496 31.182 31.823 -0.242 0.000 0.648 231 V HN 0.383 nan 8.190 nan 0.000 0.447 232 E N 0.954 121.156 120.200 0.004 0.000 2.058 232 E HA -0.227 4.124 4.350 0.002 0.000 0.194 232 E C 1.938 178.556 176.600 0.031 0.000 0.997 232 E CA 1.774 58.189 56.400 0.026 0.000 0.801 232 E CB -0.601 29.105 29.700 0.011 0.000 0.746 232 E HN 0.577 nan 8.360 nan 0.000 0.450 233 L N -0.361 120.883 121.223 0.035 0.000 2.362 233 L HA -0.005 4.336 4.340 0.002 0.000 0.219 233 L C 0.850 177.777 176.870 0.095 0.000 1.134 233 L CA -0.029 54.843 54.840 0.053 0.000 0.807 233 L CB -0.361 41.726 42.059 0.046 0.000 0.927 233 L HN 0.117 nan 8.230 nan 0.000 0.447 234 F N 3.121 123.053 119.950 -0.030 0.000 2.420 234 F HA 0.296 4.824 4.527 0.002 0.000 0.352 234 F C -1.597 174.192 175.800 -0.018 0.000 1.108 234 F CA -2.468 55.517 58.000 -0.026 0.000 1.162 234 F CB 0.815 39.792 39.000 -0.039 0.000 1.118 234 F HN -0.179 nan 8.300 nan 0.000 0.510 235 P HA 0.170 nan 4.420 nan 0.000 0.291 235 P C -0.516 176.643 177.300 -0.235 0.000 1.388 235 P CA 0.217 62.933 63.100 -0.640 0.000 1.061 235 P CB 0.496 31.603 31.700 -0.989 0.000 1.534 236 N N 0.287 118.893 118.700 -0.155 0.000 2.230 236 N HA 0.165 4.906 4.740 0.002 0.000 0.202 236 N C 0.844 176.349 175.510 -0.008 0.000 1.119 236 N CA 0.290 53.294 53.050 -0.077 0.000 0.851 236 N CB 1.230 39.669 38.487 -0.080 0.000 0.990 236 N HN 0.172 nan 8.380 nan 0.000 0.497 237 G N -0.244 108.568 108.800 0.019 0.000 2.569 237 G HA2 0.580 4.541 3.960 0.002 0.000 0.300 237 G HA3 0.580 4.541 3.960 0.002 0.000 0.300 237 G C -1.023 173.933 174.900 0.092 0.000 1.269 237 G CA -0.207 44.936 45.100 0.072 0.000 0.959 237 G HN -0.153 nan 8.290 nan 0.000 0.478 238 Q N -0.060 119.823 119.800 0.139 0.000 2.271 238 Q HA 0.428 4.769 4.340 0.002 0.000 0.268 238 Q C -1.103 174.977 176.000 0.133 0.000 1.021 238 Q CA -0.563 55.329 55.803 0.147 0.000 0.802 238 Q CB 2.066 30.924 28.738 0.202 0.000 1.282 238 Q HN 0.562 nan 8.270 nan 0.000 0.431 239 S N 1.649 117.394 115.700 0.075 0.000 2.442 239 S HA 0.660 5.131 4.470 0.002 0.000 0.297 239 S C -1.016 173.601 174.600 0.029 0.000 1.131 239 S CA -0.491 57.727 58.200 0.029 0.000 1.092 239 S CB 0.968 64.174 63.200 0.010 0.000 0.998 239 S HN 0.391 nan 8.310 nan 0.000 0.478 240 V N 6.500 126.409 119.914 -0.008 0.000 2.532 240 V HA 0.687 4.808 4.120 0.002 0.000 0.294 240 V C 0.619 176.689 176.094 -0.039 0.000 1.036 240 V CA 0.801 63.102 62.300 0.001 0.000 0.876 240 V CB 0.396 32.253 31.823 0.056 0.000 1.012 240 V HN 1.486 nan 8.190 nan 0.000 0.432 241 G N 6.397 115.182 108.800 -0.024 0.000 2.556 241 G HA2 -0.239 3.722 3.960 0.002 0.000 0.283 241 G HA3 -0.239 3.722 3.960 0.002 0.000 0.283 241 G C 0.400 175.279 174.900 -0.035 0.000 1.177 241 G CA 0.604 45.686 45.100 -0.030 0.000 0.978 241 G HN 0.806 nan 8.290 nan 0.000 0.554 242 E N 1.228 121.400 120.200 -0.047 0.000 2.474 242 E HA 0.123 4.474 4.350 0.002 0.000 0.195 242 E C 1.117 177.677 176.600 -0.067 0.000 1.039 242 E CA 0.293 56.669 56.400 -0.040 0.000 0.881 242 E CB 0.458 30.139 29.700 -0.032 0.000 0.970 242 E HN 0.524 nan 8.360 nan 0.000 0.486 243 K N 1.090 121.416 120.400 -0.123 0.000 2.110 243 K HA 0.436 4.757 4.320 0.002 0.000 0.263 243 K C -0.643 175.813 176.600 -0.240 0.000 0.975 243 K CA -0.373 55.781 56.287 -0.221 0.000 0.895 243 K CB 0.902 33.181 32.500 -0.368 0.000 1.060 243 K HN -0.153 nan 8.250 nan 0.000 0.448 244 I N 4.195 124.633 120.570 -0.220 0.000 2.447 244 I HA 0.288 4.459 4.170 0.002 0.000 0.287 244 I C -1.078 174.974 176.117 -0.107 0.000 1.023 244 I CA -0.861 60.378 61.300 -0.102 0.000 1.083 244 I CB 1.208 39.240 38.000 0.054 0.000 1.245 244 I HN 0.487 nan 8.210 nan 0.000 0.434 245 F N 5.297 125.294 119.950 0.078 0.000 2.421 245 F HA 0.566 5.094 4.527 0.001 0.000 0.337 245 F C 0.242 176.095 175.800 0.088 0.000 1.105 245 F CA -0.612 57.422 58.000 0.056 0.000 1.049 245 F CB 1.439 40.447 39.000 0.013 0.000 1.139 245 F HN 0.272 nan 8.300 nan 0.000 0.479 246 K N 1.270 121.859 120.400 0.314 0.000 2.513 246 K HA 0.379 4.700 4.320 0.002 0.000 0.251 246 K C -1.056 175.614 176.600 0.117 0.000 0.939 246 K CA -0.490 55.920 56.287 0.204 0.000 0.793 246 K CB 1.970 34.611 32.500 0.235 0.000 1.241 246 K HN 0.681 nan 8.250 nan 0.000 0.431 247 T N 1.717 116.285 114.554 0.024 0.000 2.907 247 T HA 0.471 4.822 4.350 0.002 0.000 0.284 247 T C 0.881 175.500 174.700 -0.135 0.000 1.004 247 T CA -0.011 62.049 62.100 -0.067 0.000 1.063 247 T CB 1.337 70.151 68.868 -0.090 0.000 0.992 247 T HN 0.650 nan 8.240 nan 0.000 0.483 248 A N 2.361 125.003 122.820 -0.296 0.000 2.123 248 A HA 0.447 4.768 4.320 0.002 0.000 0.214 248 A C 1.861 179.156 177.584 -0.483 0.000 1.152 248 A CA 0.971 52.715 52.037 -0.488 0.000 0.728 248 A CB -0.879 17.505 19.000 -1.027 0.000 0.814 248 A HN 1.843 nan 8.150 nan 0.000 0.464 249 G N -1.915 106.674 108.800 -0.351 0.000 2.176 249 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 249 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 249 G C 0.089 174.963 174.900 -0.044 0.000 0.979 249 G CA 0.565 45.574 45.100 -0.151 0.000 0.641 249 G HN 1.318 nan 8.290 nan 0.000 0.530 250 F N -0.684 119.269 119.950 0.005 0.000 2.664 250 F HA 0.871 5.399 4.527 0.001 0.000 0.329 250 F C 0.047 175.854 175.800 0.011 0.000 1.090 250 F CA -1.716 56.288 58.000 0.006 0.000 0.978 250 F CB 1.060 40.066 39.000 0.010 0.000 1.378 250 F HN 0.588 nan 8.300 nan 0.000 0.495 251 V N -0.419 119.710 119.914 0.359 0.000 2.630 251 V HA 0.859 4.980 4.120 0.002 0.000 0.305 251 V C -0.829 175.442 176.094 0.295 0.000 1.046 251 V CA -0.734 61.704 62.300 0.230 0.000 0.934 251 V CB 1.561 33.450 31.823 0.109 0.000 1.003 251 V HN 0.870 nan 8.190 nan 0.000 0.451 252 K N 2.646 123.200 120.400 0.258 0.000 2.556 252 K HA 0.601 4.922 4.320 0.002 0.000 0.274 252 K C -3.105 173.677 176.600 0.303 0.000 0.966 252 K CA -1.771 54.663 56.287 0.245 0.000 0.865 252 K CB 2.436 35.092 32.500 0.260 0.000 1.444 252 K HN 0.440 nan 8.250 nan 0.000 0.433 253 P HA 0.171 nan 4.420 nan 0.000 0.274 253 P C 0.626 178.063 177.300 0.227 0.000 1.246 253 P CA -0.431 62.861 63.100 0.320 0.000 0.795 253 P CB 0.355 32.164 31.700 0.183 0.000 1.006 254 F N 1.349 121.203 119.950 -0.160 0.000 2.043 254 F HA -0.295 4.233 4.527 0.001 0.000 0.297 254 F C 2.048 177.713 175.800 -0.225 0.000 1.118 254 F CA 2.498 60.160 58.000 -0.563 0.000 1.202 254 F CB -1.265 37.228 39.000 -0.846 0.000 0.965 254 F HN 0.210 nan 8.300 nan 0.000 0.482 255 T N -0.033 114.456 114.554 -0.109 0.000 2.684 255 T HA -0.229 4.122 4.350 0.002 0.000 0.267 255 T C 1.623 176.217 174.700 -0.178 0.000 1.036 255 T CA 1.865 63.870 62.100 -0.158 0.000 1.148 255 T CB -0.356 68.517 68.868 0.009 0.000 0.863 255 T HN 0.238 nan 8.240 nan 0.000 0.436 256 E N 1.182 121.335 120.200 -0.078 0.000 2.077 256 E HA 0.040 4.391 4.350 0.002 0.000 0.193 256 E C 2.409 178.980 176.600 -0.049 0.000 0.989 256 E CA 1.129 57.511 56.400 -0.030 0.000 0.800 256 E CB -0.602 29.119 29.700 0.035 0.000 0.746 256 E HN 0.495 nan 8.360 nan 0.000 0.452 257 A N 0.727 123.501 122.820 -0.077 0.000 1.877 257 A HA -0.305 4.016 4.320 0.002 0.000 0.216 257 A C 2.206 179.671 177.584 -0.198 0.000 1.186 257 A CA 1.916 53.909 52.037 -0.074 0.000 0.620 257 A CB -0.678 18.311 19.000 -0.019 0.000 0.822 257 A HN 0.312 nan 8.150 nan 0.000 0.443 258 Q N -0.977 118.565 119.800 -0.430 0.000 2.096 258 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 258 Q C 1.993 177.862 176.000 -0.218 0.000 0.982 258 Q CA 1.828 57.369 55.803 -0.437 0.000 0.850 258 Q CB -0.253 28.051 28.738 -0.724 0.000 0.901 258 Q HN 0.522 nan 8.270 nan 0.000 0.422 259 L N 0.562 121.687 121.223 -0.164 0.000 2.046 259 L HA -0.148 4.193 4.340 0.002 0.000 0.208 259 L C 2.074 178.923 176.870 -0.035 0.000 1.077 259 L CA 1.492 56.285 54.840 -0.079 0.000 0.747 259 L CB -0.484 41.544 42.059 -0.052 0.000 0.896 259 L HN 0.317 nan 8.230 nan 0.000 0.432 260 L N -1.596 119.618 121.223 -0.016 0.000 2.012 260 L HA -0.325 4.016 4.340 0.002 0.000 0.210 260 L C 2.606 179.495 176.870 0.031 0.000 1.073 260 L CA 1.721 56.583 54.840 0.037 0.000 0.748 260 L CB -0.773 41.337 42.059 0.085 0.000 0.891 260 L HN 0.394 nan 8.230 nan 0.000 0.431 261 c N -0.658 117.929 118.600 -0.023 0.000 2.432 261 c HA -0.163 4.408 4.570 0.002 0.000 0.277 261 c C 3.093 177.159 174.090 -0.040 0.000 1.249 261 c CA 1.419 57.715 56.329 -0.054 0.000 1.725 261 c CB -1.165 41.259 42.510 -0.143 0.000 2.028 261 c HN 0.685 nan 8.230 nan 0.000 0.477 262 T N -0.350 114.175 114.554 -0.049 0.000 2.746 262 T HA -0.236 4.115 4.350 0.002 0.000 0.267 262 T C 1.589 176.297 174.700 0.014 0.000 1.039 262 T CA 1.527 63.611 62.100 -0.028 0.000 1.142 262 T CB -0.542 68.304 68.868 -0.038 0.000 0.866 262 T HN 0.667 nan 8.240 nan 0.000 0.444 263 Q N 0.997 120.810 119.800 0.023 0.000 2.291 263 Q HA 0.205 4.546 4.340 0.002 0.000 0.205 263 Q C 2.475 178.518 176.000 0.071 0.000 0.970 263 Q CA 1.085 56.911 55.803 0.039 0.000 0.876 263 Q CB -0.292 28.466 28.738 0.033 0.000 0.935 263 Q HN 0.748 nan 8.270 nan 0.000 0.455 264 A N 0.130 123.018 122.820 0.113 0.000 2.238 264 A HA 0.292 4.613 4.320 0.002 0.000 0.208 264 A C 1.434 179.176 177.584 0.264 0.000 1.177 264 A CA 0.763 52.913 52.037 0.189 0.000 0.804 264 A CB -0.194 18.981 19.000 0.292 0.000 0.823 264 A HN 0.439 nan 8.150 nan 0.000 0.482 265 G N -2.637 106.272 108.800 0.182 0.000 2.141 265 G HA2 0.042 4.003 3.960 0.002 0.000 0.242 265 G HA3 0.042 4.003 3.960 0.002 0.000 0.242 265 G C 0.660 175.672 174.900 0.186 0.000 0.982 265 G CA 0.378 45.582 45.100 0.173 0.000 0.662 265 G HN 1.439 nan 8.290 nan 0.000 0.527 266 G N -0.957 107.875 108.800 0.053 0.000 3.247 266 G HA2 0.909 4.870 3.960 0.002 0.000 0.199 266 G HA3 0.909 4.870 3.960 0.002 0.000 0.199 266 G C -0.436 174.316 174.900 -0.248 0.000 1.172 266 G CA 0.516 45.441 45.100 -0.291 0.000 0.844 266 G HN 1.350 nan 8.290 nan 0.000 0.619 267 Q N -1.429 118.167 119.800 -0.341 0.000 2.630 267 Q HA 0.542 4.883 4.340 0.002 0.000 0.295 267 Q C -1.322 174.566 176.000 -0.186 0.000 0.944 267 Q CA -0.935 54.753 55.803 -0.192 0.000 0.766 267 Q CB 1.283 29.955 28.738 -0.110 0.000 1.471 267 Q HN 0.420 nan 8.270 nan 0.000 0.416 268 L N 1.559 122.716 121.223 -0.110 0.000 2.499 268 L HA 0.304 4.645 4.340 0.002 0.000 0.281 268 L C 0.519 177.392 176.870 0.004 0.000 1.234 268 L CA 0.115 54.918 54.840 -0.062 0.000 0.839 268 L CB 0.397 42.432 42.059 -0.039 0.000 1.104 268 L HN 0.893 nan 8.230 nan 0.000 0.500 269 A N 2.529 125.375 122.820 0.043 0.000 2.580 269 A HA 0.140 4.461 4.320 0.002 0.000 0.244 269 A C 0.293 177.955 177.584 0.129 0.000 1.045 269 A CA 0.295 52.426 52.037 0.157 0.000 0.761 269 A CB -0.177 18.802 19.000 -0.034 0.000 0.962 269 A HN 0.645 nan 8.150 nan 0.000 0.512 270 S N 5.190 121.039 115.700 0.248 0.000 2.112 270 S HA 0.344 4.815 4.470 0.002 0.000 0.151 270 S C -2.784 171.986 174.600 0.283 0.000 1.723 270 S CA -0.808 57.522 58.200 0.217 0.000 1.263 270 S CB 0.830 64.129 63.200 0.165 0.000 1.194 270 S HN 0.715 nan 8.310 nan 0.000 0.419 271 P HA 0.165 nan 4.420 nan 0.000 0.266 271 P C -0.212 177.295 177.300 0.345 0.000 1.215 271 P CA -0.086 63.224 63.100 0.350 0.000 0.763 271 P CB 0.658 32.559 31.700 0.336 0.000 0.806 272 R N 1.310 121.899 120.500 0.148 0.000 2.472 272 R HA 0.213 4.554 4.340 0.002 0.000 0.279 272 R C 0.490 176.741 176.300 -0.082 0.000 0.953 272 R CA 0.001 56.179 56.100 0.131 0.000 1.088 272 R CB 0.384 30.711 30.300 0.046 0.000 1.197 272 R HN 0.645 nan 8.270 nan 0.000 0.536 273 S N -2.561 112.860 115.700 -0.464 0.000 2.611 273 S HA 0.463 4.934 4.470 0.002 0.000 0.268 273 S C 0.467 174.449 174.600 -1.029 0.000 1.156 273 S CA -0.467 57.330 58.200 -0.671 0.000 0.817 273 S CB 1.407 64.461 63.200 -0.243 0.000 1.122 273 S HN -0.040 nan 8.310 nan 0.000 0.466 274 A N 1.122 123.517 122.820 -0.707 0.000 1.933 274 A HA 0.271 4.592 4.320 0.002 0.000 0.218 274 A C 2.295 179.778 177.584 -0.167 0.000 1.175 274 A CA 2.114 53.952 52.037 -0.331 0.000 0.628 274 A CB -1.593 17.383 19.000 -0.039 0.000 0.814 274 A HN 1.621 nan 8.150 nan 0.000 0.444 275 A N -0.113 122.628 122.820 -0.132 0.000 1.877 275 A HA -0.178 4.143 4.320 0.002 0.000 0.216 275 A C 1.941 179.525 177.584 -0.000 0.000 1.186 275 A CA 1.614 53.623 52.037 -0.046 0.000 0.620 275 A CB -0.516 18.464 19.000 -0.034 0.000 0.822 275 A HN 0.633 nan 8.150 nan 0.000 0.443 276 E N -0.674 119.521 120.200 -0.009 0.000 2.106 276 E HA -0.197 4.154 4.350 0.002 0.000 0.192 276 E C 1.932 178.624 176.600 0.154 0.000 0.984 276 E CA 1.154 57.656 56.400 0.170 0.000 0.806 276 E CB -0.236 29.574 29.700 0.184 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.458 277 N N 0.794 119.504 118.700 0.016 0.000 2.120 277 N HA -0.139 4.602 4.740 0.002 0.000 0.188 277 N C 1.676 177.210 175.510 0.040 0.000 1.024 277 N CA 1.399 54.495 53.050 0.077 0.000 0.852 277 N CB -0.041 38.562 38.487 0.192 0.000 1.003 277 N HN 0.130 nan 8.380 nan 0.000 0.424 278 A N 0.090 122.929 122.820 0.031 0.000 1.930 278 A HA 0.094 4.415 4.320 0.002 0.000 0.217 278 A C 2.277 179.875 177.584 0.023 0.000 1.175 278 A CA 1.657 53.712 52.037 0.030 0.000 0.627 278 A CB -1.044 17.972 19.000 0.027 0.000 0.815 278 A HN 0.416 nan 8.150 nan 0.000 0.443 279 A N -0.375 122.476 122.820 0.052 0.000 1.898 279 A HA -0.004 4.317 4.320 0.002 0.000 0.216 279 A C 2.110 179.683 177.584 -0.018 0.000 1.181 279 A CA 1.660 53.748 52.037 0.085 0.000 0.620 279 A CB -0.614 18.522 19.000 0.227 0.000 0.819 279 A HN 0.716 nan 8.150 nan 0.000 0.442 280 L N -0.057 121.030 121.223 -0.227 0.000 2.083 280 L HA -0.194 4.147 4.340 0.002 0.000 0.209 280 L C 2.445 179.177 176.870 -0.230 0.000 1.083 280 L CA 2.611 57.137 54.840 -0.525 0.000 0.752 280 L CB -0.749 40.809 42.059 -0.835 0.000 0.899 280 L HN 0.602 nan 8.230 nan 0.000 0.433 281 Q N -0.962 118.770 119.800 -0.113 0.000 2.181 281 Q HA -0.271 4.070 4.340 0.002 0.000 0.205 281 Q C 2.156 178.139 176.000 -0.029 0.000 0.980 281 Q CA 1.942 57.720 55.803 -0.041 0.000 0.862 281 Q CB -0.089 28.656 28.738 0.012 0.000 0.905 281 Q HN 0.698 nan 8.270 nan 0.000 0.429 282 Q N -0.052 119.735 119.800 -0.022 0.000 2.084 282 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 282 Q C 2.214 178.206 176.000 -0.013 0.000 0.978 282 Q CA 1.332 57.134 55.803 -0.003 0.000 0.844 282 Q CB -0.042 28.706 28.738 0.017 0.000 0.898 282 Q HN 0.434 nan 8.270 nan 0.000 0.426 283 L N -0.271 120.931 121.223 -0.035 0.000 2.056 283 L HA -0.160 4.181 4.340 0.002 0.000 0.207 283 L C 2.347 179.188 176.870 -0.048 0.000 1.078 283 L CA 0.642 55.457 54.840 -0.041 0.000 0.749 283 L CB -0.401 41.624 42.059 -0.055 0.000 0.901 283 L HN 0.089 nan 8.230 nan 0.000 0.433 284 V N -0.628 119.250 119.914 -0.061 0.000 2.332 284 V HA -0.255 3.866 4.120 0.002 0.000 0.248 284 V C 2.411 178.494 176.094 -0.018 0.000 1.055 284 V CA 1.532 63.804 62.300 -0.046 0.000 1.038 284 V CB -0.257 31.538 31.823 -0.047 0.000 0.651 284 V HN 0.199 nan 8.190 nan 0.000 0.450 285 V N 0.185 120.094 119.914 -0.008 0.000 2.307 285 V HA -0.224 3.897 4.120 0.002 0.000 0.245 285 V C 2.705 178.798 176.094 -0.001 0.000 1.045 285 V CA 1.917 64.219 62.300 0.003 0.000 1.024 285 V CB -1.091 30.738 31.823 0.009 0.000 0.651 285 V HN 0.557 nan 8.190 nan 0.000 0.449 286 A N -0.323 122.493 122.820 -0.006 0.000 1.940 286 A HA -0.193 4.127 4.320 0.002 0.000 0.219 286 A C 2.141 179.716 177.584 -0.015 0.000 1.176 286 A CA 1.651 53.683 52.037 -0.008 0.000 0.631 286 A CB -0.292 18.701 19.000 -0.012 0.000 0.814 286 A HN 0.433 nan 8.150 nan 0.000 0.446 287 K N -1.144 119.243 120.400 -0.022 0.000 2.393 287 K HA 0.036 4.357 4.320 0.002 0.000 0.193 287 K C 0.368 176.960 176.600 -0.013 0.000 1.026 287 K CA 0.443 56.717 56.287 -0.023 0.000 1.064 287 K CB -0.415 32.064 32.500 -0.035 0.000 0.833 287 K HN 0.523 nan 8.250 nan 0.000 0.521 288 N N 2.294 120.989 118.700 -0.008 0.000 2.725 288 N HA -0.180 4.561 4.740 0.002 0.000 0.251 288 N C -1.450 174.060 175.510 0.000 0.000 1.031 288 N CA 0.636 53.686 53.050 -0.000 0.000 0.720 288 N CB -0.587 37.900 38.487 0.001 0.000 0.930 288 N HN 0.153 nan 8.380 nan 0.000 0.543 289 E N -0.629 119.567 120.200 -0.006 0.000 2.287 289 E HA 0.449 4.800 4.350 0.002 0.000 0.274 289 E C -0.460 176.124 176.600 -0.027 0.000 0.896 289 E CA -0.406 55.986 56.400 -0.013 0.000 0.788 289 E CB 1.321 31.008 29.700 -0.021 0.000 1.244 289 E HN 0.392 nan 8.360 nan 0.000 0.408 290 A N 2.149 124.962 122.820 -0.012 0.000 2.520 290 A HA 0.507 4.828 4.320 0.002 0.000 0.235 290 A C 0.083 177.576 177.584 -0.150 0.000 1.065 290 A CA 0.498 52.510 52.037 -0.042 0.000 0.764 290 A CB 0.338 19.349 19.000 0.018 0.000 1.002 290 A HN 0.584 nan 8.150 nan 0.000 0.502 291 A N 1.240 123.948 122.820 -0.187 0.000 2.354 291 A HA 0.775 5.096 4.320 0.002 0.000 0.321 291 A C -0.700 176.754 177.584 -0.216 0.000 1.125 291 A CA -0.559 51.359 52.037 -0.198 0.000 0.799 291 A CB 0.553 19.467 19.000 -0.143 0.000 1.293 291 A HN 0.653 nan 8.150 nan 0.000 0.452 292 F N 0.513 120.415 119.950 -0.079 0.000 2.389 292 F HA 0.512 5.042 4.527 0.003 0.000 0.337 292 F C 0.549 176.287 175.800 -0.104 0.000 1.112 292 F CA -0.264 57.708 58.000 -0.047 0.000 1.192 292 F CB 0.899 39.962 39.000 0.106 0.000 1.185 292 F HN 0.354 nan 8.300 nan 0.000 0.552 293 L N 1.216 122.503 121.223 0.107 0.000 2.376 293 L HA 0.336 4.677 4.340 0.002 0.000 0.267 293 L C 1.240 178.176 176.870 0.110 0.000 1.035 293 L CA -0.454 54.342 54.840 -0.073 0.000 0.800 293 L CB 1.470 43.277 42.059 -0.420 0.000 1.290 293 L HN 0.690 nan 8.230 nan 0.000 0.462 294 S N -0.617 115.141 115.700 0.096 0.000 2.470 294 S HA 0.060 4.531 4.470 0.002 0.000 0.225 294 S C 0.616 175.354 174.600 0.230 0.000 1.006 294 S CA -0.007 58.316 58.200 0.204 0.000 0.934 294 S CB -0.131 63.164 63.200 0.159 0.000 0.778 294 S HN 0.420 nan 8.310 nan 0.000 0.517 295 M N 2.976 122.642 119.600 0.111 0.000 2.233 295 M HA 0.460 4.941 4.480 0.002 0.000 0.350 295 M C 0.350 176.728 176.300 0.129 0.000 1.176 295 M CA 0.304 55.660 55.300 0.093 0.000 1.150 295 M CB 1.080 33.685 32.600 0.008 0.000 1.530 295 M HN 0.391 nan 8.290 nan 0.000 0.459 296 T N -2.447 112.160 114.554 0.088 0.000 2.843 296 T HA 0.610 4.961 4.350 0.002 0.000 0.302 296 T C -0.881 173.600 174.700 -0.365 0.000 1.232 296 T CA -0.943 61.108 62.100 -0.082 0.000 1.009 296 T CB 1.616 70.314 68.868 -0.284 0.000 1.254 296 T HN 0.753 nan 8.240 nan 0.000 0.504 297 D N 0.142 120.090 120.400 -0.753 0.000 2.788 297 D HA 0.245 4.886 4.640 0.002 0.000 0.289 297 D C 0.853 176.903 176.300 -0.417 0.000 1.340 297 D CA -0.496 53.038 54.000 -0.777 0.000 0.831 297 D CB 0.110 40.099 40.800 -1.353 0.000 1.103 297 D HN 0.347 nan 8.370 nan 0.000 0.476 298 S N 0.440 115.965 115.700 -0.291 0.000 2.402 298 S HA -0.136 4.335 4.470 0.002 0.000 0.229 298 S C 1.669 176.186 174.600 -0.138 0.000 1.021 298 S CA 0.851 58.937 58.200 -0.190 0.000 0.974 298 S CB 0.189 63.299 63.200 -0.151 0.000 0.800 298 S HN 0.424 nan 8.310 nan 0.000 0.484 299 K N 0.701 121.024 120.400 -0.128 0.000 1.991 299 K HA -0.014 4.307 4.320 0.002 0.000 0.207 299 K C -0.258 176.285 176.600 -0.094 0.000 1.045 299 K CA 1.078 57.312 56.287 -0.088 0.000 0.937 299 K CB 0.084 32.544 32.500 -0.066 0.000 0.720 299 K HN 0.168 nan 8.250 nan 0.000 0.438 300 T N 1.628 116.110 114.554 -0.121 0.000 2.892 300 T HA 0.100 4.451 4.350 0.002 0.000 0.311 300 T C -1.472 173.133 174.700 -0.158 0.000 1.033 300 T CA -0.623 61.411 62.100 -0.110 0.000 0.991 300 T CB 1.541 70.362 68.868 -0.078 0.000 0.981 300 T HN 0.147 nan 8.240 nan 0.000 0.457 301 E N 1.977 122.090 120.200 -0.144 0.000 2.652 301 E HA 0.296 4.647 4.350 0.002 0.000 0.255 301 E C 1.394 177.907 176.600 -0.145 0.000 0.952 301 E CA 1.704 58.006 56.400 -0.164 0.000 0.947 301 E CB -0.339 29.296 29.700 -0.108 0.000 0.912 301 E HN 0.913 nan 8.360 nan 0.000 0.489 302 G N 4.399 113.089 108.800 -0.185 0.000 2.213 302 G HA2 -0.280 3.681 3.960 0.002 0.000 0.236 302 G HA3 -0.280 3.681 3.960 0.002 0.000 0.236 302 G C -0.055 174.820 174.900 -0.040 0.000 0.991 302 G CA 0.304 45.356 45.100 -0.079 0.000 0.629 302 G HN 0.491 nan 8.290 nan 0.000 0.517 303 K N 0.634 120.950 120.400 -0.139 0.000 2.473 303 K HA 0.529 4.850 4.320 0.002 0.000 0.246 303 K C -0.794 175.726 176.600 -0.133 0.000 1.011 303 K CA -0.635 55.620 56.287 -0.053 0.000 0.984 303 K CB 0.651 33.123 32.500 -0.047 0.000 1.250 303 K HN 0.095 nan 8.250 nan 0.000 0.454 304 F N 1.676 121.644 119.950 0.030 0.000 2.443 304 F HA 0.147 4.676 4.527 0.002 0.000 0.353 304 F C 1.349 177.114 175.800 -0.059 0.000 1.101 304 F CA 0.182 58.196 58.000 0.024 0.000 1.226 304 F CB 1.134 40.227 39.000 0.155 0.000 1.140 304 F HN 0.400 nan 8.300 nan 0.000 0.557 305 T N -0.272 114.294 114.554 0.019 0.000 2.883 305 T HA 0.574 4.925 4.350 0.002 0.000 0.296 305 T C -0.926 173.711 174.700 -0.104 0.000 1.117 305 T CA -0.913 61.139 62.100 -0.080 0.000 1.006 305 T CB 1.043 69.907 68.868 -0.006 0.000 1.191 305 T HN 0.238 nan 8.240 nan 0.000 0.508 306 Y N 0.797 121.163 120.300 0.110 0.000 2.295 306 Y HA 0.362 4.912 4.550 0.001 0.000 0.331 306 Y C -1.369 174.574 175.900 0.071 0.000 1.311 306 Y CA -1.963 56.192 58.100 0.091 0.000 1.430 306 Y CB -0.002 38.505 38.460 0.079 0.000 1.339 306 Y HN 0.443 nan 8.280 nan 0.000 0.552 307 P HA -0.162 nan 4.420 nan 0.000 0.222 307 P C 1.099 178.467 177.300 0.114 0.000 1.142 307 P CA 2.124 65.310 63.100 0.143 0.000 0.788 307 P CB -0.051 31.714 31.700 0.109 0.000 0.767 308 T N -6.237 108.401 114.554 0.140 0.000 3.067 308 T HA 0.281 4.632 4.350 0.002 0.000 0.257 308 T C 1.633 176.393 174.700 0.100 0.000 1.105 308 T CA 0.777 62.938 62.100 0.101 0.000 1.104 308 T CB -0.458 68.464 68.868 0.090 0.000 0.925 308 T HN 0.210 nan 8.240 nan 0.000 0.498 309 G N 1.240 110.114 108.800 0.123 0.000 2.218 309 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 309 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 309 G C -0.122 174.844 174.900 0.111 0.000 0.994 309 G CA 0.074 45.227 45.100 0.089 0.000 0.637 309 G HN 0.888 nan 8.290 nan 0.000 0.505 310 E N 1.506 121.817 120.200 0.185 0.000 2.392 310 E HA 0.497 4.848 4.350 0.002 0.000 0.264 310 E C 0.492 177.222 176.600 0.217 0.000 1.024 310 E CA 0.118 56.655 56.400 0.228 0.000 0.903 310 E CB 0.369 30.250 29.700 0.303 0.000 0.963 310 E HN 0.211 nan 8.360 nan 0.000 0.432 311 S N 3.257 119.049 115.700 0.153 0.000 2.593 311 S HA 0.164 4.635 4.470 0.002 0.000 0.269 311 S C 0.273 174.934 174.600 0.102 0.000 1.334 311 S CA -0.682 57.570 58.200 0.086 0.000 1.015 311 S CB 0.425 63.681 63.200 0.093 0.000 0.912 311 S HN 0.428 nan 8.310 nan 0.000 0.541 312 L N 2.169 123.378 121.223 -0.024 0.000 2.490 312 L HA 0.065 4.406 4.340 0.002 0.000 0.274 312 L C 1.344 178.355 176.870 0.233 0.000 1.201 312 L CA -0.295 54.553 54.840 0.014 0.000 0.869 312 L CB 0.102 42.180 42.059 0.032 0.000 1.123 312 L HN 0.655 nan 8.230 nan 0.000 0.484 313 V N 0.540 120.690 119.914 0.394 0.000 3.578 313 V HA 0.220 4.341 4.120 0.002 0.000 0.290 313 V C -0.179 176.091 176.094 0.293 0.000 1.376 313 V CA 0.003 62.478 62.300 0.291 0.000 1.083 313 V CB -0.451 31.531 31.823 0.265 0.000 0.911 313 V HN 0.714 nan 8.190 nan 0.000 0.433 314 Y N 0.619 121.010 120.300 0.151 0.000 2.558 314 Y HA 0.671 5.222 4.550 0.001 0.000 0.333 314 Y C -0.870 174.964 175.900 -0.110 0.000 1.125 314 Y CA -0.063 58.054 58.100 0.028 0.000 1.039 314 Y CB 1.790 40.288 38.460 0.064 0.000 1.331 314 Y HN 0.257 nan 8.280 nan 0.000 0.456 315 S N 3.116 117.997 115.700 -1.366 0.000 2.565 315 S HA 0.486 4.957 4.470 0.002 0.000 0.269 315 S C -1.759 171.571 174.600 -2.116 0.000 1.153 315 S CA -0.901 56.204 58.200 -1.826 0.000 0.835 315 S CB 1.835 64.421 63.200 -1.024 0.000 1.122 315 S HN 0.716 nan 8.310 nan 0.000 0.462 316 N N 0.365 117.551 118.700 -2.523 0.000 2.646 316 N HA 0.319 5.060 4.740 0.002 0.000 0.296 316 N C -1.711 173.206 175.510 -0.988 0.000 1.886 316 N CA -0.508 51.667 53.050 -1.460 0.000 0.855 316 N CB 0.101 37.910 38.487 -1.130 0.000 1.336 316 N HN 0.716 nan 8.380 nan 0.000 0.496 317 W N 1.640 122.594 121.300 -0.577 0.000 2.223 317 W HA 0.396 5.056 4.660 0.001 0.000 0.334 317 W C 1.126 177.572 176.519 -0.123 0.000 1.334 317 W CA -0.718 56.489 57.345 -0.230 0.000 1.246 317 W CB 0.506 29.859 29.460 -0.180 0.000 1.184 317 W HN 0.192 nan 8.180 nan 0.000 0.563 318 A N 4.909 127.895 122.820 0.276 0.000 2.366 318 A HA 0.364 4.685 4.320 0.002 0.000 0.249 318 A C -2.183 175.490 177.584 0.149 0.000 1.084 318 A CA -1.318 50.840 52.037 0.202 0.000 0.794 318 A CB -0.460 18.714 19.000 0.290 0.000 1.034 318 A HN 0.419 nan 8.150 nan 0.000 0.491 319 P HA 0.218 nan 4.420 nan 0.000 0.262 319 P C 1.016 178.338 177.300 0.035 0.000 1.182 319 P CA 2.021 65.149 63.100 0.047 0.000 0.761 319 P CB 0.505 32.223 31.700 0.031 0.000 0.795 320 G N 1.361 110.160 108.800 -0.002 0.000 2.225 320 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 320 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 320 G C 0.107 174.967 174.900 -0.066 0.000 0.988 320 G CA -0.210 44.873 45.100 -0.028 0.000 0.625 320 G HN 0.525 nan 8.290 nan 0.000 0.527 321 E N 1.427 121.590 120.200 -0.063 0.000 2.248 321 E HA 0.491 4.842 4.350 0.002 0.000 0.272 321 E C -2.335 173.902 176.600 -0.605 0.000 1.008 321 E CA -1.880 54.419 56.400 -0.169 0.000 0.856 321 E CB 1.715 31.461 29.700 0.077 0.000 1.120 321 E HN 0.279 nan 8.360 nan 0.000 0.397 322 P HA 0.134 nan 4.420 nan 0.000 0.279 322 P C -0.062 177.074 177.300 -0.272 0.000 1.239 322 P CA -0.261 62.457 63.100 -0.636 0.000 0.789 322 P CB 0.701 31.888 31.700 -0.854 0.000 0.933 323 N N 0.468 119.097 118.700 -0.118 0.000 2.171 323 N HA -0.009 4.732 4.740 0.002 0.000 0.212 323 N C 0.048 175.545 175.510 -0.022 0.000 1.184 323 N CA -0.195 52.818 53.050 -0.062 0.000 0.888 323 N CB -0.761 37.706 38.487 -0.033 0.000 1.038 323 N HN 0.277 nan 8.380 nan 0.000 0.517 324 D N 0.938 121.340 120.400 0.004 0.000 2.704 324 D HA -0.251 4.390 4.640 0.002 0.000 0.232 324 D C -0.967 175.342 176.300 0.015 0.000 1.183 324 D CA 0.743 54.755 54.000 0.020 0.000 0.647 324 D CB -1.320 39.480 40.800 -0.000 0.000 1.013 324 D HN 0.515 nan 8.370 nan 0.000 0.415 325 D N -0.518 119.897 120.400 0.026 0.000 2.533 325 D HA 0.346 4.987 4.640 0.002 0.000 0.236 325 D C 1.716 178.030 176.300 0.022 0.000 1.137 325 D CA 1.874 55.889 54.000 0.025 0.000 0.867 325 D CB 0.162 40.984 40.800 0.038 0.000 1.170 325 D HN 0.510 nan 8.370 nan 0.000 0.474 326 G N 2.525 111.334 108.800 0.015 0.000 2.175 326 G HA2 -0.232 3.729 3.960 0.002 0.000 0.265 326 G HA3 -0.232 3.729 3.960 0.002 0.000 0.265 326 G C 1.061 175.965 174.900 0.007 0.000 0.979 326 G CA 0.560 45.668 45.100 0.012 0.000 0.663 326 G HN 1.661 nan 8.290 nan 0.000 0.533 327 G N -1.201 107.601 108.800 0.003 0.000 2.198 327 G HA2 0.099 4.060 3.960 0.002 0.000 0.260 327 G HA3 0.099 4.060 3.960 0.002 0.000 0.260 327 G C 0.657 175.553 174.900 -0.006 0.000 1.025 327 G CA 1.560 46.657 45.100 -0.005 0.000 0.769 327 G HN 2.429 nan 8.290 nan 0.000 0.507 328 S N -1.531 114.171 115.700 0.004 0.000 2.828 328 S HA 0.475 4.946 4.470 0.002 0.000 0.240 328 S C -0.395 174.215 174.600 0.016 0.000 0.912 328 S CA -0.354 57.848 58.200 0.003 0.000 1.100 328 S CB 0.549 63.754 63.200 0.009 0.000 1.271 328 S HN 0.422 nan 8.310 nan 0.000 0.476 329 E N 1.103 121.319 120.200 0.026 0.000 2.207 329 E HA 0.328 4.679 4.350 0.002 0.000 0.250 329 E C -0.982 175.659 176.600 0.067 0.000 0.890 329 E CA -0.480 55.957 56.400 0.061 0.000 0.749 329 E CB 1.153 30.909 29.700 0.093 0.000 1.193 329 E HN 0.180 nan 8.360 nan 0.000 0.423 330 D N 1.044 121.447 120.400 0.005 0.000 2.469 330 D HA 0.112 4.753 4.640 0.002 0.000 0.213 330 D C -0.030 176.243 176.300 -0.045 0.000 1.135 330 D CA 0.088 54.044 54.000 -0.073 0.000 0.834 330 D CB 0.423 41.115 40.800 -0.181 0.000 1.009 330 D HN 0.251 nan 8.370 nan 0.000 0.507 331 c N 0.077 118.672 118.600 -0.009 0.000 2.531 331 c HA 0.731 5.302 4.570 0.002 0.000 0.369 331 c C 0.085 174.277 174.090 0.171 0.000 1.258 331 c CA -0.641 55.627 56.329 -0.100 0.000 1.876 331 c CB 2.163 44.442 42.510 -0.385 0.000 2.256 331 c HN -0.089 nan 8.230 nan 0.000 0.510 332 V N 1.638 121.630 119.914 0.129 0.000 2.656 332 V HA 0.505 4.626 4.120 0.002 0.000 0.307 332 V C -0.421 175.675 176.094 0.005 0.000 1.051 332 V CA -0.427 61.892 62.300 0.031 0.000 0.893 332 V CB 1.651 33.336 31.823 -0.231 0.000 0.999 332 V HN 0.993 nan 8.190 nan 0.000 0.426 333 E N 4.550 124.655 120.200 -0.158 0.000 2.244 333 E HA 0.754 5.105 4.350 0.002 0.000 0.266 333 E C -1.168 175.119 176.600 -0.521 0.000 0.914 333 E CA -0.834 55.374 56.400 -0.319 0.000 0.794 333 E CB 3.161 32.646 29.700 -0.360 0.000 1.210 333 E HN 0.627 nan 8.360 nan 0.000 0.414 334 I N 2.967 123.259 120.570 -0.463 0.000 2.378 334 I HA 0.364 4.535 4.170 0.002 0.000 0.291 334 I C -1.235 174.741 176.117 -0.235 0.000 0.992 334 I CA -0.959 60.119 61.300 -0.371 0.000 1.154 334 I CB 0.533 38.364 38.000 -0.282 0.000 1.315 334 I HN 0.522 nan 8.210 nan 0.000 0.448 335 F N 3.666 123.631 119.950 0.024 0.000 2.368 335 F HA 0.237 4.765 4.527 0.002 0.000 0.308 335 F C 2.099 177.901 175.800 0.003 0.000 1.198 335 F CA -0.456 57.548 58.000 0.007 0.000 1.130 335 F CB 0.416 39.433 39.000 0.029 0.000 1.300 335 F HN 0.566 nan 8.300 nan 0.000 0.537 336 T N -2.481 112.209 114.554 0.227 0.000 3.007 336 T HA -0.170 4.180 4.350 0.002 0.000 0.270 336 T C 1.016 175.776 174.700 0.100 0.000 1.107 336 T CA 1.197 63.361 62.100 0.107 0.000 1.118 336 T CB -0.675 68.229 68.868 0.059 0.000 0.889 336 T HN 0.565 nan 8.240 nan 0.000 0.506 337 N N 1.184 119.970 118.700 0.143 0.000 2.322 337 N HA 0.235 4.976 4.740 0.002 0.000 0.194 337 N C 1.525 177.112 175.510 0.129 0.000 1.126 337 N CA 0.486 53.602 53.050 0.110 0.000 0.845 337 N CB -0.381 38.159 38.487 0.089 0.000 0.976 337 N HN 0.574 nan 8.380 nan 0.000 0.475 338 G N -0.302 108.591 108.800 0.156 0.000 2.205 338 G HA2 -0.293 3.668 3.960 0.002 0.000 0.261 338 G HA3 -0.293 3.668 3.960 0.002 0.000 0.261 338 G C -0.034 174.991 174.900 0.208 0.000 0.980 338 G CA 0.321 45.514 45.100 0.154 0.000 0.632 338 G HN 0.379 nan 8.290 nan 0.000 0.533 339 K N -0.338 120.205 120.400 0.238 0.000 2.126 339 K HA 0.447 4.768 4.320 0.002 0.000 0.257 339 K C -0.032 176.738 176.600 0.283 0.000 1.007 339 K CA -0.410 56.011 56.287 0.223 0.000 0.928 339 K CB 0.618 33.284 32.500 0.277 0.000 1.013 339 K HN 0.209 nan 8.250 nan 0.000 0.473 340 W N 0.572 121.773 121.300 -0.165 0.000 2.516 340 W HA 0.356 5.018 4.660 0.003 0.000 0.343 340 W C 0.318 176.786 176.519 -0.085 0.000 1.094 340 W CA -0.762 56.390 57.345 -0.321 0.000 1.250 340 W CB 0.213 29.296 29.460 -0.627 0.000 1.308 340 W HN 0.534 nan 8.180 nan 0.000 0.588 341 N N 1.458 120.193 118.700 0.059 0.000 2.369 341 N HA 0.152 4.893 4.740 0.002 0.000 0.287 341 N C -1.513 174.111 175.510 0.190 0.000 1.067 341 N CA -0.493 52.666 53.050 0.181 0.000 0.888 341 N CB 1.302 39.824 38.487 0.059 0.000 1.616 341 N HN 0.335 nan 8.380 nan 0.000 0.482 342 D N 1.586 122.138 120.400 0.254 0.000 2.345 342 D HA 0.395 5.036 4.640 0.002 0.000 0.247 342 D C -0.267 176.129 176.300 0.160 0.000 1.108 342 D CA 0.002 54.131 54.000 0.216 0.000 0.894 342 D CB 1.358 42.288 40.800 0.217 0.000 1.203 342 D HN 0.458 nan 8.370 nan 0.000 0.430 343 R N 0.349 120.951 120.500 0.170 0.000 2.739 343 R HA 0.639 4.980 4.340 0.002 0.000 0.271 343 R C -1.313 175.088 176.300 0.168 0.000 1.010 343 R CA -0.736 55.457 56.100 0.155 0.000 0.897 343 R CB 1.723 32.106 30.300 0.139 0.000 1.236 343 R HN 0.568 nan 8.270 nan 0.000 0.466 344 A N 1.370 124.274 122.820 0.141 0.000 2.546 344 A HA 0.090 4.411 4.320 0.002 0.000 0.243 344 A C 0.936 178.627 177.584 0.179 0.000 1.063 344 A CA 0.025 52.133 52.037 0.118 0.000 0.757 344 A CB -0.325 18.734 19.000 0.098 0.000 0.991 344 A HN 0.951 nan 8.150 nan 0.000 0.503 345 c N 2.328 120.967 118.600 0.065 0.000 2.419 345 c HA -0.018 4.553 4.570 0.002 0.000 0.283 345 c C 2.562 176.743 174.090 0.153 0.000 1.373 345 c CA 0.913 57.239 56.329 -0.004 0.000 1.781 345 c CB -1.428 40.975 42.510 -0.178 0.000 1.886 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.221 109.110 108.800 0.149 0.000 2.534 346 G HA2 -0.033 3.928 3.960 0.002 0.000 0.217 346 G HA3 -0.033 3.928 3.960 0.002 0.000 0.217 346 G C 0.627 175.649 174.900 0.204 0.000 1.128 346 G CA 0.261 45.452 45.100 0.152 0.000 0.784 346 G HN 0.475 nan 8.290 nan 0.000 0.542 347 E N 0.622 120.982 120.200 0.267 0.000 2.408 347 E HA 0.213 4.564 4.350 0.002 0.000 0.259 347 E C -0.128 176.639 176.600 0.278 0.000 1.110 347 E CA 0.175 56.706 56.400 0.219 0.000 0.929 347 E CB 0.801 30.596 29.700 0.159 0.000 0.971 347 E HN 0.202 nan 8.360 nan 0.000 0.438 348 K N 2.421 122.903 120.400 0.136 0.000 2.211 348 K HA 0.377 4.698 4.320 0.002 0.000 0.275 348 K C 0.138 176.710 176.600 -0.048 0.000 1.024 348 K CA -0.620 55.742 56.287 0.126 0.000 0.887 348 K CB 1.209 33.770 32.500 0.102 0.000 1.084 348 K HN 0.113 nan 8.250 nan 0.000 0.463 349 R N 1.585 122.008 120.500 -0.129 0.000 2.867 349 R HA 0.348 4.689 4.340 0.002 0.000 0.268 349 R C -0.793 175.446 176.300 -0.102 0.000 1.014 349 R CA -1.379 54.527 56.100 -0.323 0.000 0.946 349 R CB 0.903 30.593 30.300 -1.016 0.000 1.208 349 R HN 0.426 nan 8.270 nan 0.000 0.477 350 L N 1.354 122.510 121.223 -0.112 0.000 2.540 350 L HA 0.035 4.376 4.340 0.002 0.000 0.276 350 L C -0.532 176.308 176.870 -0.051 0.000 1.212 350 L CA 0.426 55.225 54.840 -0.068 0.000 0.893 350 L CB 0.516 42.523 42.059 -0.087 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.534 126.393 119.914 -0.090 0.000 2.385 351 V HA 0.349 4.470 4.120 0.002 0.000 0.269 351 V C -0.150 175.870 176.094 -0.124 0.000 1.043 351 V CA -0.399 61.846 62.300 -0.091 0.000 0.906 351 V CB 1.119 32.839 31.823 -0.172 0.000 0.995 351 V HN 0.541 nan 8.190 nan 0.000 0.467 352 V N 4.828 124.704 119.914 -0.063 0.000 2.525 352 V HA 0.425 4.546 4.120 0.002 0.000 0.299 352 V C -0.149 175.938 176.094 -0.012 0.000 1.034 352 V CA -0.496 61.779 62.300 -0.042 0.000 0.863 352 V CB 1.727 33.507 31.823 -0.072 0.000 0.999 352 V HN 0.949 nan 8.190 nan 0.000 0.423 353 c N 3.651 122.250 118.600 -0.001 0.000 2.401 353 c HA 0.803 5.374 4.570 0.002 0.000 0.356 353 c C 0.162 174.163 174.090 -0.148 0.000 1.192 353 c CA -0.743 55.499 56.329 -0.145 0.000 2.028 353 c CB 1.291 43.616 42.510 -0.309 0.000 2.344 353 c HN 1.015 nan 8.230 nan 0.000 0.525 354 E N 0.454 120.425 120.200 -0.381 0.000 2.238 354 E HA 0.791 5.142 4.350 0.002 0.000 0.267 354 E C -1.666 174.522 176.600 -0.687 0.000 0.887 354 E CA -0.338 55.851 56.400 -0.351 0.000 0.769 354 E CB 1.371 30.926 29.700 -0.241 0.000 1.187 354 E HN 0.514 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.886 119.950 -0.107 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574