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 3ikq_1_C DATA FIRST_RESID 211 DATA SEQUENCE VEALQGQVQH LQAAFSQYKK VELFPNGQSV GEKIFKTAGF VKPFTEAQLL DATA SEQUENCE cTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT EGKFTYPTGE DATA SEQUENCE SLVYSNWAPG EPNDDGGSED cVEIFTNGKW NDRAcGEKRL VVcEF 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 176.092 176.094 -0.003 0.000 1.182 211 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 211 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 212 E N 1.120 121.319 120.200 -0.003 0.000 2.399 212 E HA 0.371 4.722 4.350 0.002 0.000 0.206 212 E C 1.826 178.426 176.600 -0.001 0.000 0.812 212 E CA 0.759 57.158 56.400 -0.001 0.000 1.138 212 E CB 0.244 29.943 29.700 -0.001 0.000 1.140 212 E HN 0.336 nan 8.360 nan 0.000 0.536 213 A N 1.694 124.512 122.820 -0.003 0.000 2.121 213 A HA 0.025 4.346 4.320 0.002 0.000 0.218 213 A C 2.119 179.701 177.584 -0.004 0.000 1.154 213 A CA 0.710 52.743 52.037 -0.005 0.000 0.679 213 A CB -0.527 18.467 19.000 -0.009 0.000 0.795 213 A HN 0.358 nan 8.150 nan 0.000 0.458 214 L N -1.248 119.974 121.223 -0.003 0.000 2.209 214 L HA -0.077 4.265 4.340 0.002 0.000 0.207 214 L C 2.514 179.386 176.870 0.003 0.000 1.094 214 L CA 1.511 56.350 54.840 -0.002 0.000 0.790 214 L CB -0.177 41.879 42.059 -0.005 0.000 0.932 214 L HN 0.579 nan 8.230 nan 0.000 0.447 215 Q N -0.621 119.182 119.800 0.004 0.000 2.230 215 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 215 Q C 1.906 177.916 176.000 0.017 0.000 0.963 215 Q CA 1.223 57.031 55.803 0.008 0.000 0.866 215 Q CB -0.049 28.693 28.738 0.006 0.000 0.931 215 Q HN 0.574 nan 8.270 nan 0.000 0.452 216 G N 0.216 109.026 108.800 0.016 0.000 2.421 216 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 216 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 216 G C 1.187 176.115 174.900 0.047 0.000 1.143 216 G CA 0.387 45.502 45.100 0.026 0.000 0.784 216 G HN 0.359 nan 8.290 nan 0.000 0.541 217 Q N -0.138 119.683 119.800 0.035 0.000 2.083 217 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 217 Q C 2.793 178.837 176.000 0.074 0.000 0.969 217 Q CA 1.047 56.883 55.803 0.054 0.000 0.838 217 Q CB -0.148 28.603 28.738 0.022 0.000 0.900 217 Q HN 0.376 nan 8.270 nan 0.000 0.436 218 V N 0.901 120.839 119.914 0.040 0.000 2.427 218 V HA -0.249 3.872 4.120 0.002 0.000 0.248 218 V C 2.080 178.196 176.094 0.036 0.000 1.051 218 V CA 1.585 63.900 62.300 0.024 0.000 1.048 218 V CB -0.411 31.416 31.823 0.007 0.000 0.666 218 V HN 0.268 nan 8.190 nan 0.000 0.456 219 Q N -0.353 119.476 119.800 0.049 0.000 2.050 219 Q HA -0.196 4.146 4.340 0.002 0.000 0.202 219 Q C 2.203 178.242 176.000 0.064 0.000 0.980 219 Q CA 2.138 57.972 55.803 0.050 0.000 0.840 219 Q CB -0.666 28.103 28.738 0.052 0.000 0.898 219 Q HN 0.848 nan 8.270 nan 0.000 0.424 220 H N -0.387 118.690 119.070 0.012 0.000 2.387 220 H HA -0.018 4.539 4.556 0.002 0.000 0.299 220 H C 1.708 177.052 175.328 0.026 0.000 1.090 220 H CA 1.447 57.505 56.048 0.016 0.000 1.332 220 H CB -0.123 29.644 29.762 0.009 0.000 1.386 220 H HN 0.176 nan 8.280 nan 0.000 0.516 221 L N -0.154 121.071 121.223 0.003 0.000 2.056 221 L HA -0.182 4.159 4.340 0.002 0.000 0.207 221 L C 2.563 179.428 176.870 -0.008 0.000 1.078 221 L CA 1.471 56.292 54.840 -0.031 0.000 0.749 221 L CB -0.396 41.663 42.059 0.000 0.000 0.901 221 L HN 0.446 nan 8.230 nan 0.000 0.433 222 Q N -0.589 119.219 119.800 0.012 0.000 2.084 222 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 222 Q C 2.356 178.388 176.000 0.053 0.000 0.978 222 Q CA 1.724 57.563 55.803 0.061 0.000 0.844 222 Q CB -0.202 28.561 28.738 0.042 0.000 0.898 222 Q HN 0.564 nan 8.270 nan 0.000 0.426 223 A N 0.985 123.793 122.820 -0.020 0.000 1.858 223 A HA -0.144 4.178 4.320 0.002 0.000 0.216 223 A C 2.284 179.829 177.584 -0.065 0.000 1.190 223 A CA 1.686 53.696 52.037 -0.045 0.000 0.617 223 A CB -0.900 18.058 19.000 -0.071 0.000 0.827 223 A HN 0.415 nan 8.150 nan 0.000 0.443 224 A N -1.281 121.452 122.820 -0.145 0.000 1.877 224 A HA -0.058 4.263 4.320 0.002 0.000 0.216 224 A C 2.071 179.669 177.584 0.023 0.000 1.186 224 A CA 1.693 53.665 52.037 -0.109 0.000 0.620 224 A CB -0.777 18.093 19.000 -0.218 0.000 0.822 224 A HN 0.677 nan 8.150 nan 0.000 0.443 225 F N 0.903 120.806 119.950 -0.079 0.000 2.171 225 F HA -0.126 4.402 4.527 0.002 0.000 0.300 225 F C 2.682 178.524 175.800 0.071 0.000 1.090 225 F CA 1.566 59.550 58.000 -0.026 0.000 1.293 225 F CB -0.442 38.521 39.000 -0.061 0.000 1.013 225 F HN 0.239 nan 8.300 nan 0.000 0.486 226 S N -0.484 115.191 115.700 -0.042 0.000 2.382 226 S HA -0.264 4.207 4.470 0.002 0.000 0.228 226 S C 2.168 176.693 174.600 -0.125 0.000 1.027 226 S CA 1.526 59.659 58.200 -0.112 0.000 0.991 226 S CB -0.556 62.634 63.200 -0.018 0.000 0.823 226 S HN 0.702 nan 8.310 nan 0.000 0.469 227 Q N -0.846 118.913 119.800 -0.067 0.000 2.046 227 Q HA -0.190 4.151 4.340 0.002 0.000 0.200 227 Q C 2.010 177.980 176.000 -0.051 0.000 0.975 227 Q CA 1.783 57.555 55.803 -0.052 0.000 0.836 227 Q CB -0.458 28.266 28.738 -0.024 0.000 0.896 227 Q HN 0.803 nan 8.270 nan 0.000 0.428 228 Y N 1.179 121.368 120.300 -0.186 0.000 2.274 228 Y HA -0.166 4.385 4.550 0.001 0.000 0.290 228 Y C 1.671 177.417 175.900 -0.256 0.000 1.145 228 Y CA 1.760 59.750 58.100 -0.184 0.000 1.203 228 Y CB 0.021 38.395 38.460 -0.144 0.000 0.984 228 Y HN 0.015 nan 8.280 nan 0.000 0.533 229 K N 0.408 120.625 120.400 -0.305 0.000 2.057 229 K HA -0.161 4.161 4.320 0.002 0.000 0.207 229 K C 2.082 178.519 176.600 -0.272 0.000 1.049 229 K CA 1.823 57.882 56.287 -0.381 0.000 0.931 229 K CB -0.143 32.125 32.500 -0.388 0.000 0.714 229 K HN 0.320 nan 8.250 nan 0.000 0.440 230 K N 0.649 120.933 120.400 -0.194 0.000 2.057 230 K HA -0.110 4.211 4.320 0.002 0.000 0.207 230 K C 2.127 178.662 176.600 -0.108 0.000 1.049 230 K CA 1.283 57.495 56.287 -0.124 0.000 0.931 230 K CB -0.198 32.240 32.500 -0.104 0.000 0.714 230 K HN -0.057 nan 8.250 nan 0.000 0.440 231 V N 1.727 121.552 119.914 -0.149 0.000 2.332 231 V HA -0.256 3.865 4.120 0.002 0.000 0.248 231 V C 2.410 178.426 176.094 -0.130 0.000 1.055 231 V CA 2.161 64.397 62.300 -0.106 0.000 1.038 231 V CB -0.488 31.259 31.823 -0.127 0.000 0.651 231 V HN 0.384 nan 8.190 nan 0.000 0.450 232 E N 0.879 120.886 120.200 -0.322 0.000 2.051 232 E HA -0.201 4.150 4.350 0.002 0.000 0.192 232 E C 1.934 178.442 176.600 -0.155 0.000 0.991 232 E CA 1.655 57.862 56.400 -0.322 0.000 0.799 232 E CB -0.535 28.845 29.700 -0.534 0.000 0.748 232 E HN 0.582 nan 8.360 nan 0.000 0.449 233 L N -0.310 120.850 121.223 -0.106 0.000 2.362 233 L HA 0.028 4.369 4.340 0.002 0.000 0.219 233 L C 0.767 177.664 176.870 0.044 0.000 1.134 233 L CA -0.099 54.723 54.840 -0.029 0.000 0.807 233 L CB -0.317 41.734 42.059 -0.014 0.000 0.927 233 L HN 0.107 nan 8.230 nan 0.000 0.447 234 F N 3.302 123.196 119.950 -0.094 0.000 2.424 234 F HA 0.306 4.834 4.527 0.001 0.000 0.356 234 F C -1.621 174.141 175.800 -0.063 0.000 1.110 234 F CA -2.498 55.462 58.000 -0.068 0.000 1.161 234 F CB 0.822 39.782 39.000 -0.067 0.000 1.115 234 F HN -0.176 nan 8.300 nan 0.000 0.507 235 P HA 0.167 nan 4.420 nan 0.000 0.291 235 P C -0.454 176.711 177.300 -0.225 0.000 1.388 235 P CA 0.188 62.943 63.100 -0.576 0.000 1.061 235 P CB 0.479 31.616 31.700 -0.939 0.000 1.534 236 N N 0.398 118.994 118.700 -0.172 0.000 2.270 236 N HA 0.149 4.890 4.740 0.002 0.000 0.198 236 N C 0.880 176.371 175.510 -0.031 0.000 1.117 236 N CA 0.391 53.382 53.050 -0.099 0.000 0.845 236 N CB 0.991 39.412 38.487 -0.110 0.000 0.980 236 N HN 0.200 nan 8.380 nan 0.000 0.486 237 G N -0.311 108.486 108.800 -0.004 0.000 2.605 237 G HA2 0.571 4.532 3.960 0.002 0.000 0.296 237 G HA3 0.571 4.532 3.960 0.002 0.000 0.296 237 G C -1.100 173.846 174.900 0.075 0.000 1.304 237 G CA -0.250 44.879 45.100 0.049 0.000 0.941 237 G HN -0.166 nan 8.290 nan 0.000 0.475 238 Q N -0.089 119.788 119.800 0.129 0.000 2.305 238 Q HA 0.522 4.863 4.340 0.002 0.000 0.271 238 Q C -0.973 175.099 176.000 0.121 0.000 1.046 238 Q CA -0.603 55.284 55.803 0.139 0.000 0.798 238 Q CB 2.164 31.022 28.738 0.200 0.000 1.286 238 Q HN 0.523 nan 8.270 nan 0.000 0.435 239 S N 1.026 116.765 115.700 0.066 0.000 2.525 239 S HA 0.754 5.225 4.470 0.002 0.000 0.290 239 S C -1.137 173.477 174.600 0.023 0.000 1.152 239 S CA -0.543 57.668 58.200 0.019 0.000 1.072 239 S CB 1.093 64.295 63.200 0.004 0.000 1.027 239 S HN 0.397 nan 8.310 nan 0.000 0.500 240 V N 5.560 125.462 119.914 -0.020 0.000 2.671 240 V HA 0.617 4.738 4.120 0.002 0.000 0.292 240 V C 0.363 176.430 176.094 -0.045 0.000 1.115 240 V CA 0.752 63.047 62.300 -0.009 0.000 0.918 240 V CB 0.407 32.255 31.823 0.041 0.000 1.036 240 V HN 1.510 nan 8.190 nan 0.000 0.445 241 G N 6.058 114.842 108.800 -0.027 0.000 2.556 241 G HA2 -0.270 3.691 3.960 0.002 0.000 0.283 241 G HA3 -0.270 3.691 3.960 0.002 0.000 0.283 241 G C 0.392 175.271 174.900 -0.035 0.000 1.177 241 G CA 0.775 45.856 45.100 -0.031 0.000 0.978 241 G HN 0.938 nan 8.290 nan 0.000 0.554 242 E N 0.812 120.984 120.200 -0.046 0.000 2.474 242 E HA 0.171 4.523 4.350 0.002 0.000 0.195 242 E C 1.015 177.576 176.600 -0.065 0.000 1.039 242 E CA 0.141 56.518 56.400 -0.037 0.000 0.881 242 E CB 0.433 30.116 29.700 -0.028 0.000 0.970 242 E HN 0.434 nan 8.360 nan 0.000 0.486 243 K N 1.401 121.726 120.400 -0.124 0.000 2.098 243 K HA 0.436 4.757 4.320 0.002 0.000 0.258 243 K C -0.838 175.614 176.600 -0.246 0.000 0.973 243 K CA -0.367 55.787 56.287 -0.221 0.000 0.898 243 K CB 0.953 33.234 32.500 -0.364 0.000 1.057 243 K HN -0.100 nan 8.250 nan 0.000 0.447 244 I N 3.890 124.312 120.570 -0.247 0.000 2.478 244 I HA 0.265 4.436 4.170 0.002 0.000 0.287 244 I C -1.200 174.845 176.117 -0.119 0.000 1.042 244 I CA -0.814 60.410 61.300 -0.128 0.000 1.067 244 I CB 1.242 39.270 38.000 0.046 0.000 1.233 244 I HN 0.490 nan 8.210 nan 0.000 0.431 245 F N 5.342 125.340 119.950 0.081 0.000 2.404 245 F HA 0.562 5.090 4.527 0.002 0.000 0.339 245 F C 0.258 176.109 175.800 0.084 0.000 1.105 245 F CA -0.645 57.392 58.000 0.061 0.000 1.087 245 F CB 1.395 40.405 39.000 0.017 0.000 1.143 245 F HN 0.266 nan 8.300 nan 0.000 0.491 246 K N 1.272 121.859 120.400 0.310 0.000 2.535 246 K HA 0.382 4.703 4.320 0.002 0.000 0.251 246 K C -1.015 175.652 176.600 0.111 0.000 0.942 246 K CA -0.486 55.915 56.287 0.190 0.000 0.798 246 K CB 1.933 34.558 32.500 0.210 0.000 1.267 246 K HN 0.680 nan 8.250 nan 0.000 0.434 247 T N 1.741 116.303 114.554 0.013 0.000 2.907 247 T HA 0.478 4.829 4.350 0.002 0.000 0.284 247 T C 0.881 175.489 174.700 -0.154 0.000 1.004 247 T CA -0.002 62.055 62.100 -0.071 0.000 1.063 247 T CB 1.341 70.153 68.868 -0.095 0.000 0.992 247 T HN 0.650 nan 8.240 nan 0.000 0.483 248 A N 2.292 124.930 122.820 -0.304 0.000 2.123 248 A HA 0.451 4.772 4.320 0.002 0.000 0.214 248 A C 1.869 179.058 177.584 -0.658 0.000 1.152 248 A CA 1.002 52.706 52.037 -0.555 0.000 0.728 248 A CB -0.880 17.535 19.000 -0.976 0.000 0.814 248 A HN 1.834 nan 8.150 nan 0.000 0.464 249 G N -1.901 106.629 108.800 -0.451 0.000 2.195 249 G HA2 -0.246 3.715 3.960 0.002 0.000 0.246 249 G HA3 -0.246 3.715 3.960 0.002 0.000 0.246 249 G C 0.099 174.914 174.900 -0.143 0.000 0.984 249 G CA 0.519 45.469 45.100 -0.251 0.000 0.633 249 G HN 1.259 nan 8.290 nan 0.000 0.525 250 F N -0.349 119.604 119.950 0.005 0.000 2.664 250 F HA 0.873 5.401 4.527 0.002 0.000 0.329 250 F C 0.103 175.912 175.800 0.015 0.000 1.090 250 F CA -1.906 56.099 58.000 0.007 0.000 0.978 250 F CB 0.969 39.975 39.000 0.010 0.000 1.378 250 F HN 0.578 nan 8.300 nan 0.000 0.495 251 V N -0.466 119.664 119.914 0.360 0.000 2.612 251 V HA 0.853 4.974 4.120 0.002 0.000 0.301 251 V C -0.768 175.487 176.094 0.268 0.000 1.046 251 V CA -0.745 61.697 62.300 0.237 0.000 0.946 251 V CB 1.514 33.407 31.823 0.116 0.000 1.003 251 V HN 0.860 nan 8.190 nan 0.000 0.459 252 K N 2.549 123.101 120.400 0.254 0.000 2.555 252 K HA 0.583 4.904 4.320 0.002 0.000 0.279 252 K C -3.128 173.654 176.600 0.302 0.000 0.986 252 K CA -1.734 54.688 56.287 0.225 0.000 0.880 252 K CB 2.394 35.028 32.500 0.222 0.000 1.474 252 K HN 0.430 nan 8.250 nan 0.000 0.433 253 P HA 0.164 nan 4.420 nan 0.000 0.274 253 P C 0.609 178.005 177.300 0.160 0.000 1.237 253 P CA -0.410 62.860 63.100 0.284 0.000 0.793 253 P CB 0.337 32.131 31.700 0.156 0.000 0.977 254 F N 1.700 121.501 119.950 -0.248 0.000 2.063 254 F HA -0.304 4.225 4.527 0.002 0.000 0.298 254 F C 1.968 177.611 175.800 -0.262 0.000 1.109 254 F CA 2.499 60.116 58.000 -0.639 0.000 1.212 254 F CB -1.232 37.256 39.000 -0.853 0.000 0.973 254 F HN 0.219 nan 8.300 nan 0.000 0.480 255 T N -0.011 114.437 114.554 -0.176 0.000 2.652 255 T HA -0.231 4.121 4.350 0.002 0.000 0.267 255 T C 1.635 176.203 174.700 -0.218 0.000 1.039 255 T CA 1.925 63.901 62.100 -0.208 0.000 1.153 255 T CB -0.394 68.462 68.868 -0.020 0.000 0.863 255 T HN 0.270 nan 8.240 nan 0.000 0.428 256 E N 1.280 121.414 120.200 -0.110 0.000 2.077 256 E HA 0.043 4.395 4.350 0.002 0.000 0.193 256 E C 2.446 179.000 176.600 -0.076 0.000 0.989 256 E CA 1.070 57.432 56.400 -0.063 0.000 0.800 256 E CB -0.543 29.154 29.700 -0.006 0.000 0.746 256 E HN 0.482 nan 8.360 nan 0.000 0.452 257 A N 0.826 123.592 122.820 -0.090 0.000 1.908 257 A HA -0.326 3.995 4.320 0.002 0.000 0.218 257 A C 2.184 179.656 177.584 -0.187 0.000 1.181 257 A CA 1.961 53.960 52.037 -0.064 0.000 0.627 257 A CB -0.605 18.393 19.000 -0.004 0.000 0.818 257 A HN 0.305 nan 8.150 nan 0.000 0.445 258 Q N -1.152 118.403 119.800 -0.410 0.000 2.119 258 Q HA -0.123 4.218 4.340 0.002 0.000 0.201 258 Q C 1.963 177.833 176.000 -0.218 0.000 0.972 258 Q CA 1.400 56.949 55.803 -0.422 0.000 0.847 258 Q CB -0.171 28.130 28.738 -0.729 0.000 0.903 258 Q HN 0.529 nan 8.270 nan 0.000 0.433 259 L N 0.567 121.689 121.223 -0.168 0.000 2.056 259 L HA -0.127 4.214 4.340 0.002 0.000 0.207 259 L C 2.059 178.905 176.870 -0.040 0.000 1.078 259 L CA 1.446 56.235 54.840 -0.085 0.000 0.749 259 L CB -0.443 41.579 42.059 -0.062 0.000 0.901 259 L HN 0.286 nan 8.230 nan 0.000 0.433 260 L N -1.525 119.687 121.223 -0.019 0.000 2.042 260 L HA -0.330 4.011 4.340 0.002 0.000 0.210 260 L C 2.572 179.462 176.870 0.034 0.000 1.076 260 L CA 1.617 56.479 54.840 0.037 0.000 0.749 260 L CB -0.727 41.388 42.059 0.093 0.000 0.893 260 L HN 0.407 nan 8.230 nan 0.000 0.432 261 c N -0.861 117.728 118.600 -0.018 0.000 2.466 261 c HA -0.132 4.439 4.570 0.002 0.000 0.278 261 c C 3.074 177.139 174.090 -0.041 0.000 1.288 261 c CA 1.281 57.581 56.329 -0.049 0.000 1.722 261 c CB -1.072 41.359 42.510 -0.131 0.000 2.017 261 c HN 0.675 nan 8.230 nan 0.000 0.488 262 T N -0.336 114.190 114.554 -0.047 0.000 2.746 262 T HA -0.230 4.121 4.350 0.002 0.000 0.267 262 T C 1.584 176.291 174.700 0.013 0.000 1.039 262 T CA 1.448 63.531 62.100 -0.027 0.000 1.142 262 T CB -0.547 68.299 68.868 -0.036 0.000 0.866 262 T HN 0.648 nan 8.240 nan 0.000 0.444 263 Q N 1.029 120.841 119.800 0.021 0.000 2.291 263 Q HA 0.191 4.532 4.340 0.002 0.000 0.205 263 Q C 2.398 178.441 176.000 0.071 0.000 0.970 263 Q CA 1.104 56.930 55.803 0.038 0.000 0.876 263 Q CB -0.288 28.470 28.738 0.033 0.000 0.935 263 Q HN 0.750 nan 8.270 nan 0.000 0.455 264 A N -0.010 122.877 122.820 0.111 0.000 2.251 264 A HA 0.333 4.654 4.320 0.002 0.000 0.209 264 A C 1.385 179.126 177.584 0.262 0.000 1.187 264 A CA 0.661 52.813 52.037 0.191 0.000 0.823 264 A CB -0.138 19.038 19.000 0.293 0.000 0.846 264 A HN 0.418 nan 8.150 nan 0.000 0.486 265 G N -2.443 106.458 108.800 0.168 0.000 2.132 265 G HA2 0.043 4.004 3.960 0.002 0.000 0.234 265 G HA3 0.043 4.004 3.960 0.002 0.000 0.234 265 G C 0.659 175.650 174.900 0.151 0.000 0.989 265 G CA 0.413 45.607 45.100 0.157 0.000 0.676 265 G HN 1.457 nan 8.290 nan 0.000 0.522 266 G N -1.002 107.806 108.800 0.014 0.000 3.247 266 G HA2 0.914 4.875 3.960 0.002 0.000 0.199 266 G HA3 0.914 4.875 3.960 0.002 0.000 0.199 266 G C -0.467 174.288 174.900 -0.242 0.000 1.172 266 G CA 0.502 45.433 45.100 -0.281 0.000 0.844 266 G HN 1.345 nan 8.290 nan 0.000 0.619 267 Q N -1.389 118.214 119.800 -0.329 0.000 2.630 267 Q HA 0.554 4.896 4.340 0.002 0.000 0.295 267 Q C -1.284 174.611 176.000 -0.174 0.000 0.944 267 Q CA -0.959 54.733 55.803 -0.185 0.000 0.766 267 Q CB 1.356 30.032 28.738 -0.103 0.000 1.471 267 Q HN 0.416 nan 8.270 nan 0.000 0.416 268 L N 1.566 122.731 121.223 -0.096 0.000 2.506 268 L HA 0.301 4.642 4.340 0.002 0.000 0.281 268 L C 0.516 177.393 176.870 0.013 0.000 1.228 268 L CA 0.087 54.901 54.840 -0.045 0.000 0.850 268 L CB 0.348 42.399 42.059 -0.013 0.000 1.110 268 L HN 0.878 nan 8.230 nan 0.000 0.496 269 A N 2.554 125.403 122.820 0.048 0.000 2.580 269 A HA 0.148 4.469 4.320 0.002 0.000 0.244 269 A C 0.326 177.981 177.584 0.118 0.000 1.045 269 A CA 0.263 52.392 52.037 0.152 0.000 0.761 269 A CB -0.142 18.828 19.000 -0.050 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.129 120.968 115.700 0.232 0.000 2.112 270 S HA 0.344 4.815 4.470 0.002 0.000 0.151 270 S C -2.752 172.001 174.600 0.255 0.000 1.723 270 S CA -0.809 57.509 58.200 0.197 0.000 1.263 270 S CB 0.766 64.055 63.200 0.148 0.000 1.194 270 S HN 0.716 nan 8.310 nan 0.000 0.419 271 P HA 0.156 nan 4.420 nan 0.000 0.262 271 P C -0.215 177.276 177.300 0.318 0.000 1.199 271 P CA -0.058 63.228 63.100 0.310 0.000 0.763 271 P CB 0.651 32.530 31.700 0.298 0.000 0.790 272 R N 1.342 121.911 120.500 0.114 0.000 2.509 272 R HA 0.226 4.567 4.340 0.002 0.000 0.300 272 R C 0.379 176.537 176.300 -0.237 0.000 0.985 272 R CA -0.004 56.141 56.100 0.074 0.000 1.092 272 R CB 0.390 30.704 30.300 0.024 0.000 1.237 272 R HN 0.669 nan 8.270 nan 0.000 0.546 273 S N -2.767 112.526 115.700 -0.678 0.000 2.595 273 S HA 0.390 4.862 4.470 0.002 0.000 0.270 273 S C 0.472 174.524 174.600 -0.914 0.000 1.145 273 S CA -0.440 57.239 58.200 -0.869 0.000 0.825 273 S CB 1.188 64.206 63.200 -0.304 0.000 1.107 273 S HN -0.037 nan 8.310 nan 0.000 0.461 274 A N 1.281 123.760 122.820 -0.568 0.000 1.948 274 A HA 0.186 4.507 4.320 0.002 0.000 0.220 274 A C 2.294 179.821 177.584 -0.095 0.000 1.177 274 A CA 2.433 54.369 52.037 -0.168 0.000 0.636 274 A CB -1.598 17.403 19.000 0.001 0.000 0.815 274 A HN 1.705 nan 8.150 nan 0.000 0.449 275 A N -0.273 122.487 122.820 -0.100 0.000 1.873 275 A HA -0.154 4.167 4.320 0.002 0.000 0.215 275 A C 1.941 179.536 177.584 0.019 0.000 1.186 275 A CA 1.546 53.566 52.037 -0.028 0.000 0.616 275 A CB -0.485 18.499 19.000 -0.027 0.000 0.823 275 A HN 0.639 nan 8.150 nan 0.000 0.442 276 E N -0.606 119.600 120.200 0.010 0.000 2.106 276 E HA -0.188 4.164 4.350 0.002 0.000 0.192 276 E C 1.896 178.602 176.600 0.176 0.000 0.984 276 E CA 1.130 57.641 56.400 0.185 0.000 0.806 276 E CB -0.236 29.586 29.700 0.203 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.458 277 N N 0.734 119.476 118.700 0.070 0.000 2.166 277 N HA -0.139 4.602 4.740 0.002 0.000 0.186 277 N C 1.674 177.218 175.510 0.057 0.000 1.019 277 N CA 1.333 54.448 53.050 0.108 0.000 0.856 277 N CB -0.015 38.620 38.487 0.247 0.000 0.993 277 N HN 0.139 nan 8.380 nan 0.000 0.426 278 A N 0.161 123.014 122.820 0.056 0.000 1.930 278 A HA 0.087 4.408 4.320 0.002 0.000 0.217 278 A C 2.283 179.891 177.584 0.040 0.000 1.175 278 A CA 1.639 53.704 52.037 0.045 0.000 0.627 278 A CB -1.076 17.949 19.000 0.042 0.000 0.815 278 A HN 0.403 nan 8.150 nan 0.000 0.443 279 A N -0.327 122.538 122.820 0.075 0.000 1.877 279 A HA -0.045 4.277 4.320 0.002 0.000 0.216 279 A C 2.125 179.721 177.584 0.021 0.000 1.186 279 A CA 1.754 53.861 52.037 0.117 0.000 0.620 279 A CB -0.670 18.492 19.000 0.270 0.000 0.822 279 A HN 0.734 nan 8.150 nan 0.000 0.443 280 L N -0.023 121.089 121.223 -0.184 0.000 2.083 280 L HA -0.187 4.155 4.340 0.002 0.000 0.209 280 L C 2.482 179.222 176.870 -0.216 0.000 1.083 280 L CA 2.631 57.178 54.840 -0.489 0.000 0.752 280 L CB -0.786 40.775 42.059 -0.829 0.000 0.899 280 L HN 0.627 nan 8.230 nan 0.000 0.433 281 Q N -0.981 118.758 119.800 -0.101 0.000 2.135 281 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 281 Q C 2.141 178.127 176.000 -0.024 0.000 0.981 281 Q CA 1.951 57.732 55.803 -0.036 0.000 0.856 281 Q CB -0.135 28.613 28.738 0.016 0.000 0.902 281 Q HN 0.689 nan 8.270 nan 0.000 0.425 282 Q N 0.020 119.811 119.800 -0.014 0.000 2.096 282 Q HA -0.180 4.162 4.340 0.002 0.000 0.204 282 Q C 2.232 178.226 176.000 -0.010 0.000 0.982 282 Q CA 1.512 57.316 55.803 0.002 0.000 0.850 282 Q CB -0.097 28.654 28.738 0.023 0.000 0.901 282 Q HN 0.461 nan 8.270 nan 0.000 0.422 283 L N -0.238 120.966 121.223 -0.031 0.000 2.056 283 L HA -0.156 4.185 4.340 0.002 0.000 0.207 283 L C 2.386 179.228 176.870 -0.048 0.000 1.078 283 L CA 0.690 55.506 54.840 -0.040 0.000 0.749 283 L CB -0.505 41.522 42.059 -0.054 0.000 0.901 283 L HN 0.093 nan 8.230 nan 0.000 0.433 284 V N -0.506 119.373 119.914 -0.058 0.000 2.287 284 V HA -0.254 3.867 4.120 0.002 0.000 0.248 284 V C 2.467 178.550 176.094 -0.018 0.000 1.053 284 V CA 1.539 63.812 62.300 -0.044 0.000 1.027 284 V CB -0.328 31.470 31.823 -0.043 0.000 0.646 284 V HN 0.194 nan 8.190 nan 0.000 0.447 285 V N 0.275 120.185 119.914 -0.007 0.000 2.343 285 V HA -0.265 3.856 4.120 0.002 0.000 0.247 285 V C 2.722 178.814 176.094 -0.003 0.000 1.051 285 V CA 1.999 64.300 62.300 0.003 0.000 1.036 285 V CB -1.145 30.683 31.823 0.009 0.000 0.654 285 V HN 0.566 nan 8.190 nan 0.000 0.451 286 A N -0.271 122.544 122.820 -0.009 0.000 1.908 286 A HA -0.218 4.103 4.320 0.002 0.000 0.218 286 A C 2.202 179.774 177.584 -0.021 0.000 1.181 286 A CA 1.793 53.822 52.037 -0.013 0.000 0.627 286 A CB -0.319 18.670 19.000 -0.019 0.000 0.818 286 A HN 0.523 nan 8.150 nan 0.000 0.445 287 K N -1.368 119.017 120.400 -0.027 0.000 2.393 287 K HA 0.021 4.342 4.320 0.002 0.000 0.193 287 K C 0.262 176.853 176.600 -0.016 0.000 1.026 287 K CA 0.417 56.688 56.287 -0.028 0.000 1.064 287 K CB -0.037 32.439 32.500 -0.040 0.000 0.833 287 K HN 0.480 nan 8.250 nan 0.000 0.521 288 N N 2.270 120.964 118.700 -0.010 0.000 2.725 288 N HA -0.175 4.566 4.740 0.002 0.000 0.251 288 N C -1.378 174.132 175.510 -0.000 0.000 1.031 288 N CA 0.649 53.698 53.050 -0.002 0.000 0.720 288 N CB -0.532 37.954 38.487 -0.002 0.000 0.930 288 N HN 0.126 nan 8.380 nan 0.000 0.543 289 E N -0.465 119.732 120.200 -0.005 0.000 2.287 289 E HA 0.528 4.880 4.350 0.002 0.000 0.274 289 E C -0.543 176.044 176.600 -0.021 0.000 0.896 289 E CA -0.279 56.115 56.400 -0.010 0.000 0.788 289 E CB 1.318 31.007 29.700 -0.017 0.000 1.244 289 E HN 0.392 nan 8.360 nan 0.000 0.408 290 A N 2.252 125.068 122.820 -0.006 0.000 2.520 290 A HA 0.557 4.879 4.320 0.002 0.000 0.235 290 A C 0.040 177.539 177.584 -0.141 0.000 1.065 290 A CA 0.584 52.599 52.037 -0.036 0.000 0.764 290 A CB 0.337 19.352 19.000 0.025 0.000 1.002 290 A HN 0.547 nan 8.150 nan 0.000 0.502 291 A N 0.909 123.621 122.820 -0.179 0.000 2.384 291 A HA 0.769 5.090 4.320 0.002 0.000 0.312 291 A C -0.750 176.713 177.584 -0.202 0.000 1.113 291 A CA -0.566 51.360 52.037 -0.185 0.000 0.779 291 A CB 0.582 19.506 19.000 -0.126 0.000 1.307 291 A HN 0.651 nan 8.150 nan 0.000 0.436 292 F N 0.597 120.507 119.950 -0.066 0.000 2.389 292 F HA 0.496 5.024 4.527 0.002 0.000 0.337 292 F C 0.577 176.321 175.800 -0.093 0.000 1.112 292 F CA -0.197 57.781 58.000 -0.036 0.000 1.192 292 F CB 0.859 39.925 39.000 0.111 0.000 1.185 292 F HN 0.348 nan 8.300 nan 0.000 0.552 293 L N 1.313 122.605 121.223 0.114 0.000 2.376 293 L HA 0.330 4.671 4.340 0.002 0.000 0.267 293 L C 1.220 178.152 176.870 0.103 0.000 1.035 293 L CA -0.442 54.358 54.840 -0.068 0.000 0.800 293 L CB 1.491 43.314 42.059 -0.394 0.000 1.290 293 L HN 0.688 nan 8.230 nan 0.000 0.462 294 S N -0.748 115.003 115.700 0.086 0.000 2.496 294 S HA 0.077 4.548 4.470 0.002 0.000 0.224 294 S C 0.598 175.317 174.600 0.199 0.000 0.996 294 S CA -0.110 58.207 58.200 0.196 0.000 0.927 294 S CB -0.099 63.192 63.200 0.153 0.000 0.774 294 S HN 0.415 nan 8.310 nan 0.000 0.524 295 M N 3.082 122.728 119.600 0.077 0.000 2.238 295 M HA 0.437 4.919 4.480 0.002 0.000 0.347 295 M C 0.378 176.746 176.300 0.114 0.000 1.173 295 M CA 0.389 55.729 55.300 0.066 0.000 1.147 295 M CB 0.969 33.551 32.600 -0.030 0.000 1.547 295 M HN 0.405 nan 8.290 nan 0.000 0.455 296 T N -2.371 112.251 114.554 0.114 0.000 2.843 296 T HA 0.600 4.951 4.350 0.002 0.000 0.302 296 T C -0.832 173.708 174.700 -0.266 0.000 1.232 296 T CA -0.947 61.140 62.100 -0.022 0.000 1.009 296 T CB 1.633 70.355 68.868 -0.242 0.000 1.254 296 T HN 0.760 nan 8.240 nan 0.000 0.504 297 D N 0.207 120.208 120.400 -0.664 0.000 2.696 297 D HA 0.126 4.767 4.640 0.002 0.000 0.269 297 D C 1.328 177.382 176.300 -0.411 0.000 1.319 297 D CA -0.115 53.431 54.000 -0.757 0.000 0.826 297 D CB -0.056 39.878 40.800 -1.443 0.000 1.086 297 D HN 0.497 nan 8.370 nan 0.000 0.481 298 S N -0.085 115.450 115.700 -0.275 0.000 2.428 298 S HA -0.106 4.366 4.470 0.002 0.000 0.230 298 S C 1.742 176.265 174.600 -0.129 0.000 1.014 298 S CA 0.425 58.518 58.200 -0.178 0.000 0.957 298 S CB 0.091 63.206 63.200 -0.141 0.000 0.784 298 S HN 0.134 nan 8.310 nan 0.000 0.499 299 K N 1.052 121.380 120.400 -0.120 0.000 2.005 299 K HA 0.070 4.392 4.320 0.002 0.000 0.206 299 K C -0.034 176.512 176.600 -0.089 0.000 1.044 299 K CA 1.121 57.359 56.287 -0.081 0.000 0.942 299 K CB -0.087 32.378 32.500 -0.058 0.000 0.727 299 K HN 0.277 nan 8.250 nan 0.000 0.439 300 T N 1.899 116.384 114.554 -0.114 0.000 2.977 300 T HA 0.094 4.445 4.350 0.002 0.000 0.346 300 T C -1.056 173.549 174.700 -0.158 0.000 1.140 300 T CA -0.544 61.491 62.100 -0.107 0.000 1.040 300 T CB 1.388 70.209 68.868 -0.077 0.000 1.046 300 T HN 0.065 nan 8.240 nan 0.000 0.494 301 E N 2.028 122.138 120.200 -0.150 0.000 2.765 301 E HA 0.224 4.575 4.350 0.002 0.000 0.256 301 E C 1.407 177.911 176.600 -0.161 0.000 0.935 301 E CA 1.691 57.987 56.400 -0.174 0.000 0.954 301 E CB -0.412 29.220 29.700 -0.114 0.000 0.908 301 E HN 0.883 nan 8.360 nan 0.000 0.500 302 G N 4.086 112.757 108.800 -0.215 0.000 2.217 302 G HA2 -0.324 3.637 3.960 0.002 0.000 0.246 302 G HA3 -0.324 3.637 3.960 0.002 0.000 0.246 302 G C 0.256 175.113 174.900 -0.072 0.000 0.990 302 G CA 0.354 45.387 45.100 -0.111 0.000 0.627 302 G HN 0.603 nan 8.290 nan 0.000 0.522 303 K N 0.536 120.836 120.400 -0.166 0.000 2.527 303 K HA 0.623 4.944 4.320 0.002 0.000 0.240 303 K C -0.710 175.810 176.600 -0.134 0.000 0.989 303 K CA -0.915 55.335 56.287 -0.061 0.000 0.985 303 K CB 0.125 32.598 32.500 -0.045 0.000 1.221 303 K HN -0.017 nan 8.250 nan 0.000 0.458 304 F N 2.418 122.391 119.950 0.038 0.000 2.438 304 F HA 0.176 4.704 4.527 0.002 0.000 0.356 304 F C 1.118 176.883 175.800 -0.058 0.000 1.099 304 F CA 0.218 58.235 58.000 0.028 0.000 1.185 304 F CB 1.310 40.403 39.000 0.155 0.000 1.115 304 F HN 0.415 nan 8.300 nan 0.000 0.526 305 T N 0.086 114.661 114.554 0.035 0.000 2.916 305 T HA 0.575 4.927 4.350 0.002 0.000 0.292 305 T C -0.690 173.961 174.700 -0.083 0.000 1.064 305 T CA -0.846 61.221 62.100 -0.056 0.000 1.011 305 T CB 1.110 69.984 68.868 0.011 0.000 1.152 305 T HN 0.240 nan 8.240 nan 0.000 0.510 306 Y N 1.004 121.370 120.300 0.108 0.000 2.260 306 Y HA 0.333 4.884 4.550 0.002 0.000 0.339 306 Y C -1.261 174.682 175.900 0.072 0.000 1.317 306 Y CA -1.761 56.392 58.100 0.089 0.000 1.514 306 Y CB -0.071 38.435 38.460 0.077 0.000 1.382 306 Y HN 0.457 nan 8.280 nan 0.000 0.581 307 P HA -0.160 nan 4.420 nan 0.000 0.218 307 P C 1.409 178.779 177.300 0.117 0.000 1.149 307 P CA 2.387 65.575 63.100 0.147 0.000 0.817 307 P CB -0.047 31.720 31.700 0.112 0.000 0.785 308 T N -4.639 109.995 114.554 0.134 0.000 2.701 308 T HA 0.045 4.396 4.350 0.002 0.000 0.263 308 T C 1.748 176.507 174.700 0.097 0.000 1.040 308 T CA 1.817 63.974 62.100 0.095 0.000 1.147 308 T CB -0.900 68.017 68.868 0.081 0.000 0.865 308 T HN 0.229 nan 8.240 nan 0.000 0.426 309 G N 1.281 110.162 108.800 0.135 0.000 3.302 309 G HA2 -0.069 3.892 3.960 0.002 0.000 0.216 309 G HA3 -0.069 3.892 3.960 0.002 0.000 0.216 309 G C 0.026 175.000 174.900 0.124 0.000 1.008 309 G CA 0.110 45.272 45.100 0.103 0.000 0.852 309 G HN 0.954 nan 8.290 nan 0.000 0.485 310 E N 1.733 122.040 120.200 0.178 0.000 2.438 310 E HA 0.487 4.838 4.350 0.002 0.000 0.261 310 E C -0.104 176.627 176.600 0.218 0.000 1.103 310 E CA 0.421 56.941 56.400 0.200 0.000 0.959 310 E CB 0.604 30.442 29.700 0.230 0.000 0.958 310 E HN 0.117 nan 8.360 nan 0.000 0.447 311 S N 1.400 117.198 115.700 0.163 0.000 2.617 311 S HA 0.215 4.687 4.470 0.002 0.000 0.269 311 S C 0.376 175.050 174.600 0.124 0.000 1.292 311 S CA -0.781 57.478 58.200 0.099 0.000 1.010 311 S CB 0.472 63.729 63.200 0.095 0.000 0.944 311 S HN 0.382 nan 8.310 nan 0.000 0.536 312 L N 2.229 123.437 121.223 -0.025 0.000 2.578 312 L HA -0.007 4.334 4.340 0.002 0.000 0.279 312 L C 1.314 178.327 176.870 0.239 0.000 1.227 312 L CA -0.201 54.647 54.840 0.013 0.000 0.900 312 L CB 0.034 42.112 42.059 0.031 0.000 1.144 312 L HN 0.657 nan 8.230 nan 0.000 0.496 313 V N 1.036 121.192 119.914 0.404 0.000 3.621 313 V HA 0.225 4.347 4.120 0.002 0.000 0.285 313 V C -0.186 176.094 176.094 0.311 0.000 1.346 313 V CA -0.048 62.432 62.300 0.301 0.000 1.104 313 V CB -0.542 31.444 31.823 0.272 0.000 0.913 313 V HN 0.716 nan 8.190 nan 0.000 0.432 314 Y N 0.466 120.867 120.300 0.168 0.000 2.565 314 Y HA 0.651 5.202 4.550 0.002 0.000 0.330 314 Y C -0.911 174.956 175.900 -0.055 0.000 1.150 314 Y CA -0.054 58.082 58.100 0.059 0.000 1.055 314 Y CB 1.544 40.057 38.460 0.088 0.000 1.337 314 Y HN 0.252 nan 8.280 nan 0.000 0.457 315 S N 3.050 117.921 115.700 -1.382 0.000 2.570 315 S HA 0.518 4.990 4.470 0.002 0.000 0.270 315 S C -1.675 171.677 174.600 -2.080 0.000 1.149 315 S CA -0.836 56.278 58.200 -1.810 0.000 0.837 315 S CB 1.894 64.478 63.200 -1.026 0.000 1.124 315 S HN 0.763 nan 8.310 nan 0.000 0.465 316 N N 0.089 117.255 118.700 -2.556 0.000 2.628 316 N HA 0.311 5.052 4.740 0.002 0.000 0.299 316 N C -1.634 173.220 175.510 -1.094 0.000 1.834 316 N CA -0.515 51.625 53.050 -1.517 0.000 0.871 316 N CB 0.120 37.897 38.487 -1.184 0.000 1.377 316 N HN 0.711 nan 8.380 nan 0.000 0.493 317 W N 1.598 122.494 121.300 -0.673 0.000 2.231 317 W HA 0.320 4.982 4.660 0.002 0.000 0.341 317 W C 1.168 177.597 176.519 -0.149 0.000 1.298 317 W CA -0.600 56.581 57.345 -0.273 0.000 1.266 317 W CB 0.480 29.818 29.460 -0.203 0.000 1.172 317 W HN 0.167 nan 8.180 nan 0.000 0.568 318 A N 4.649 127.632 122.820 0.271 0.000 2.296 318 A HA 0.420 4.742 4.320 0.002 0.000 0.264 318 A C -2.247 175.423 177.584 0.143 0.000 1.097 318 A CA -1.404 50.753 52.037 0.200 0.000 0.811 318 A CB -0.467 18.714 19.000 0.302 0.000 1.072 318 A HN 0.422 nan 8.150 nan 0.000 0.495 319 P HA 0.240 nan 4.420 nan 0.000 0.260 319 P C 0.899 178.221 177.300 0.037 0.000 1.185 319 P CA 2.041 65.169 63.100 0.048 0.000 0.763 319 P CB 0.447 32.167 31.700 0.033 0.000 0.776 320 G N 1.756 110.558 108.800 0.002 0.000 2.199 320 G HA2 -0.191 3.770 3.960 0.002 0.000 0.254 320 G HA3 -0.191 3.770 3.960 0.002 0.000 0.254 320 G C 0.120 174.985 174.900 -0.058 0.000 0.982 320 G CA -0.272 44.814 45.100 -0.023 0.000 0.632 320 G HN 0.504 nan 8.290 nan 0.000 0.529 321 E N 1.329 121.495 120.200 -0.056 0.000 2.248 321 E HA 0.509 4.860 4.350 0.002 0.000 0.272 321 E C -2.271 173.994 176.600 -0.559 0.000 1.008 321 E CA -1.848 54.453 56.400 -0.164 0.000 0.856 321 E CB 1.673 31.417 29.700 0.072 0.000 1.120 321 E HN 0.285 nan 8.360 nan 0.000 0.397 322 P HA 0.161 nan 4.420 nan 0.000 0.278 322 P C -0.075 177.054 177.300 -0.285 0.000 1.238 322 P CA -0.272 62.417 63.100 -0.685 0.000 0.794 322 P CB 0.705 31.835 31.700 -0.951 0.000 0.955 323 N N 0.130 118.754 118.700 -0.126 0.000 2.184 323 N HA -0.009 4.732 4.740 0.002 0.000 0.234 323 N C 0.043 175.541 175.510 -0.021 0.000 1.282 323 N CA -0.241 52.771 53.050 -0.065 0.000 0.877 323 N CB -0.847 37.617 38.487 -0.039 0.000 1.184 323 N HN 0.256 nan 8.380 nan 0.000 0.510 324 D N 0.946 121.349 120.400 0.005 0.000 2.706 324 D HA -0.260 4.381 4.640 0.002 0.000 0.230 324 D C -0.823 175.486 176.300 0.015 0.000 1.184 324 D CA 0.854 54.866 54.000 0.021 0.000 0.628 324 D CB -1.169 39.630 40.800 -0.001 0.000 1.019 324 D HN 0.516 nan 8.370 nan 0.000 0.415 325 D N -0.830 119.584 120.400 0.024 0.000 2.525 325 D HA 0.327 4.968 4.640 0.002 0.000 0.235 325 D C 1.726 178.039 176.300 0.022 0.000 1.137 325 D CA 1.890 55.903 54.000 0.023 0.000 0.868 325 D CB 0.176 40.996 40.800 0.035 0.000 1.180 325 D HN 0.455 nan 8.370 nan 0.000 0.465 326 G N 2.329 111.138 108.800 0.015 0.000 2.196 326 G HA2 -0.233 3.729 3.960 0.002 0.000 0.268 326 G HA3 -0.233 3.729 3.960 0.002 0.000 0.268 326 G C 1.042 175.947 174.900 0.008 0.000 0.975 326 G CA 0.585 45.693 45.100 0.013 0.000 0.648 326 G HN 1.649 nan 8.290 nan 0.000 0.538 327 G N -1.224 107.578 108.800 0.004 0.000 2.221 327 G HA2 0.143 4.105 3.960 0.002 0.000 0.265 327 G HA3 0.143 4.105 3.960 0.002 0.000 0.265 327 G C 0.547 175.444 174.900 -0.004 0.000 1.041 327 G CA 1.482 46.580 45.100 -0.004 0.000 0.807 327 G HN 2.469 nan 8.290 nan 0.000 0.502 328 S N -1.523 114.180 115.700 0.006 0.000 2.630 328 S HA 0.481 4.953 4.470 0.002 0.000 0.173 328 S C -0.604 174.010 174.600 0.022 0.000 1.048 328 S CA -0.418 57.785 58.200 0.006 0.000 1.172 328 S CB 0.550 63.756 63.200 0.010 0.000 1.638 328 S HN 0.416 nan 8.310 nan 0.000 0.429 329 E N 1.050 121.269 120.200 0.031 0.000 2.402 329 E HA 0.291 4.643 4.350 0.002 0.000 0.244 329 E C -1.031 175.618 176.600 0.082 0.000 0.945 329 E CA -0.502 55.940 56.400 0.070 0.000 0.774 329 E CB 1.142 30.902 29.700 0.099 0.000 1.296 329 E HN 0.218 nan 8.360 nan 0.000 0.414 330 D N 0.823 121.235 120.400 0.019 0.000 2.398 330 D HA 0.101 4.742 4.640 0.002 0.000 0.210 330 D C 0.080 176.378 176.300 -0.004 0.000 1.094 330 D CA 0.130 54.099 54.000 -0.051 0.000 0.839 330 D CB 0.384 41.089 40.800 -0.158 0.000 0.963 330 D HN 0.240 nan 8.370 nan 0.000 0.506 331 c N 0.045 118.661 118.600 0.027 0.000 2.505 331 c HA 0.717 5.288 4.570 0.002 0.000 0.358 331 c C 0.084 174.277 174.090 0.172 0.000 1.226 331 c CA -0.679 55.615 56.329 -0.058 0.000 1.900 331 c CB 2.172 44.503 42.510 -0.299 0.000 2.306 331 c HN -0.082 nan 8.230 nan 0.000 0.512 332 V N 1.710 121.693 119.914 0.115 0.000 2.588 332 V HA 0.508 4.629 4.120 0.002 0.000 0.304 332 V C -0.383 175.700 176.094 -0.018 0.000 1.042 332 V CA -0.419 61.882 62.300 0.002 0.000 0.877 332 V CB 1.618 33.281 31.823 -0.267 0.000 0.996 332 V HN 0.989 nan 8.190 nan 0.000 0.425 333 E N 4.671 124.765 120.200 -0.177 0.000 2.227 333 E HA 0.749 5.100 4.350 0.002 0.000 0.268 333 E C -1.188 175.106 176.600 -0.509 0.000 0.907 333 E CA -0.831 55.372 56.400 -0.327 0.000 0.786 333 E CB 3.154 32.632 29.700 -0.371 0.000 1.191 333 E HN 0.640 nan 8.360 nan 0.000 0.411 334 I N 3.018 123.317 120.570 -0.451 0.000 2.406 334 I HA 0.365 4.536 4.170 0.002 0.000 0.290 334 I C -1.245 174.728 176.117 -0.239 0.000 0.999 334 I CA -0.982 60.094 61.300 -0.374 0.000 1.124 334 I CB 0.549 38.373 38.000 -0.293 0.000 1.289 334 I HN 0.518 nan 8.210 nan 0.000 0.441 335 F N 3.744 123.705 119.950 0.018 0.000 2.375 335 F HA 0.211 4.739 4.527 0.002 0.000 0.313 335 F C 2.123 177.923 175.800 0.001 0.000 1.176 335 F CA -0.442 57.560 58.000 0.004 0.000 1.142 335 F CB 0.493 39.509 39.000 0.026 0.000 1.275 335 F HN 0.578 nan 8.300 nan 0.000 0.544 336 T N -2.479 112.209 114.554 0.224 0.000 3.025 336 T HA -0.172 4.179 4.350 0.002 0.000 0.270 336 T C 1.020 175.779 174.700 0.099 0.000 1.126 336 T CA 1.210 63.373 62.100 0.105 0.000 1.105 336 T CB -0.651 68.252 68.868 0.059 0.000 0.884 336 T HN 0.606 nan 8.240 nan 0.000 0.522 337 N N 0.919 119.707 118.700 0.147 0.000 2.270 337 N HA 0.208 4.950 4.740 0.002 0.000 0.198 337 N C 1.577 177.165 175.510 0.129 0.000 1.117 337 N CA 0.629 53.746 53.050 0.112 0.000 0.845 337 N CB -0.141 38.402 38.487 0.094 0.000 0.980 337 N HN 0.577 nan 8.380 nan 0.000 0.486 338 G N 0.264 109.157 108.800 0.155 0.000 2.253 338 G HA2 -0.282 3.679 3.960 0.002 0.000 0.251 338 G HA3 -0.282 3.679 3.960 0.002 0.000 0.251 338 G C -0.010 175.017 174.900 0.211 0.000 0.998 338 G CA 0.241 45.433 45.100 0.154 0.000 0.621 338 G HN 0.371 nan 8.290 nan 0.000 0.524 339 K N -0.027 120.510 120.400 0.228 0.000 2.202 339 K HA 0.382 4.704 4.320 0.002 0.000 0.264 339 K C 0.049 176.813 176.600 0.273 0.000 1.010 339 K CA -0.356 56.058 56.287 0.212 0.000 0.940 339 K CB 0.487 33.146 32.500 0.264 0.000 0.983 339 K HN 0.250 nan 8.250 nan 0.000 0.475 340 W N 0.645 121.844 121.300 -0.169 0.000 2.516 340 W HA 0.339 5.000 4.660 0.002 0.000 0.343 340 W C 0.362 176.824 176.519 -0.095 0.000 1.094 340 W CA -0.773 56.378 57.345 -0.323 0.000 1.250 340 W CB 0.076 29.157 29.460 -0.632 0.000 1.308 340 W HN 0.512 nan 8.180 nan 0.000 0.588 341 N N 1.673 120.390 118.700 0.028 0.000 2.425 341 N HA 0.122 4.863 4.740 0.002 0.000 0.289 341 N C -1.436 174.171 175.510 0.161 0.000 1.074 341 N CA -0.456 52.678 53.050 0.140 0.000 0.905 341 N CB 1.155 39.637 38.487 -0.009 0.000 1.586 341 N HN 0.344 nan 8.380 nan 0.000 0.490 342 D N 1.769 122.322 120.400 0.254 0.000 2.389 342 D HA 0.331 4.973 4.640 0.002 0.000 0.247 342 D C -0.222 176.171 176.300 0.155 0.000 1.128 342 D CA 0.071 54.199 54.000 0.213 0.000 0.884 342 D CB 1.260 42.193 40.800 0.222 0.000 1.194 342 D HN 0.404 nan 8.370 nan 0.000 0.441 343 R N 0.364 120.962 120.500 0.164 0.000 2.799 343 R HA 0.657 4.998 4.340 0.002 0.000 0.270 343 R C -1.251 175.146 176.300 0.162 0.000 1.010 343 R CA -0.794 55.394 56.100 0.147 0.000 0.916 343 R CB 1.738 32.112 30.300 0.124 0.000 1.228 343 R HN 0.572 nan 8.270 nan 0.000 0.469 344 A N 1.108 124.011 122.820 0.138 0.000 2.520 344 A HA 0.104 4.425 4.320 0.002 0.000 0.245 344 A C 0.905 178.596 177.584 0.179 0.000 1.072 344 A CA -0.065 52.043 52.037 0.118 0.000 0.761 344 A CB -0.324 18.734 19.000 0.097 0.000 1.004 344 A HN 0.943 nan 8.150 nan 0.000 0.499 345 c N 2.333 120.983 118.600 0.084 0.000 2.422 345 c HA -0.025 4.547 4.570 0.002 0.000 0.286 345 c C 2.524 176.715 174.090 0.167 0.000 1.412 345 c CA 0.945 57.297 56.329 0.038 0.000 1.786 345 c CB -1.416 41.013 42.510 -0.134 0.000 1.835 345 c HN 0.995 nan 8.230 nan 0.000 0.533 346 G N 0.152 109.045 108.800 0.155 0.000 2.650 346 G HA2 -0.021 3.940 3.960 0.002 0.000 0.214 346 G HA3 -0.021 3.940 3.960 0.002 0.000 0.214 346 G C 0.634 175.653 174.900 0.198 0.000 1.136 346 G CA 0.202 45.393 45.100 0.151 0.000 0.789 346 G HN 0.478 nan 8.290 nan 0.000 0.536 347 E N 0.541 120.897 120.200 0.260 0.000 2.408 347 E HA 0.204 4.555 4.350 0.002 0.000 0.259 347 E C -0.178 176.591 176.600 0.281 0.000 1.110 347 E CA 0.212 56.741 56.400 0.215 0.000 0.929 347 E CB 0.796 30.589 29.700 0.154 0.000 0.971 347 E HN 0.164 nan 8.360 nan 0.000 0.438 348 K N 2.334 122.820 120.400 0.143 0.000 2.240 348 K HA 0.356 4.677 4.320 0.002 0.000 0.271 348 K C 0.091 176.681 176.600 -0.016 0.000 1.018 348 K CA -0.576 55.794 56.287 0.139 0.000 0.874 348 K CB 1.196 33.758 32.500 0.103 0.000 1.098 348 K HN 0.123 nan 8.250 nan 0.000 0.458 349 R N 1.627 122.078 120.500 -0.081 0.000 2.867 349 R HA 0.348 4.690 4.340 0.002 0.000 0.268 349 R C -0.790 175.473 176.300 -0.062 0.000 1.014 349 R CA -1.387 54.547 56.100 -0.277 0.000 0.946 349 R CB 0.923 30.657 30.300 -0.943 0.000 1.208 349 R HN 0.412 nan 8.270 nan 0.000 0.477 350 L N 1.522 122.696 121.223 -0.082 0.000 2.559 350 L HA 0.028 4.369 4.340 0.002 0.000 0.274 350 L C -0.529 176.341 176.870 0.000 0.000 1.205 350 L CA 0.417 55.237 54.840 -0.033 0.000 0.907 350 L CB 0.470 42.489 42.059 -0.066 0.000 1.153 350 L HN 0.252 nan 8.230 nan 0.000 0.490 351 V N 6.651 126.563 119.914 -0.003 0.000 2.408 351 V HA 0.322 4.443 4.120 0.002 0.000 0.267 351 V C -0.073 175.983 176.094 -0.064 0.000 1.047 351 V CA -0.345 61.956 62.300 0.002 0.000 0.937 351 V CB 1.038 32.856 31.823 -0.009 0.000 0.999 351 V HN 0.545 nan 8.190 nan 0.000 0.472 352 V N 4.886 124.786 119.914 -0.023 0.000 2.525 352 V HA 0.419 4.540 4.120 0.002 0.000 0.299 352 V C -0.156 175.941 176.094 0.005 0.000 1.034 352 V CA -0.501 61.786 62.300 -0.020 0.000 0.863 352 V CB 1.744 33.534 31.823 -0.056 0.000 0.999 352 V HN 0.954 nan 8.190 nan 0.000 0.423 353 c N 3.594 122.204 118.600 0.017 0.000 2.401 353 c HA 0.815 5.386 4.570 0.002 0.000 0.356 353 c C 0.147 174.169 174.090 -0.113 0.000 1.192 353 c CA -0.729 55.530 56.329 -0.117 0.000 2.028 353 c CB 1.324 43.680 42.510 -0.257 0.000 2.344 353 c HN 1.018 nan 8.230 nan 0.000 0.525 354 E N 0.386 120.375 120.200 -0.352 0.000 2.238 354 E HA 0.790 5.141 4.350 0.002 0.000 0.267 354 E C -1.673 174.542 176.600 -0.642 0.000 0.887 354 E CA -0.344 55.877 56.400 -0.298 0.000 0.769 354 E CB 1.373 30.976 29.700 -0.160 0.000 1.187 354 E HN 0.522 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.895 119.950 -0.091 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 -0.062 0.000 1.383 355 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574