REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ria_1_A DATA FIRST_RESID 210 DATA SEQUENCE QVEALQGQVQ HLQAAFSQYK KVELFPNGQS VGEKIFKTAG FVKPFTEAQL DATA SEQUENCE LcTQAGGQLA SPRSAAENAA LQQLVVAKNE AAFLSMTDSK TEGKFTYPTG DATA SEQUENCE ESLVYSNWAP GEPNDDGGSE DcVEIFTNGK WNDRAcGEKR LVVcEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 210 Q HA 0.000 nan 4.340 nan 0.000 0.214 210 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 210 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 210 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 211 V N 0.613 120.526 119.914 -0.001 0.000 2.256 211 V HA -0.167 3.955 4.120 0.004 0.000 0.240 211 V C 1.968 178.060 176.094 -0.003 0.000 1.036 211 V CA 2.346 64.644 62.300 -0.004 0.000 1.008 211 V CB -0.258 31.562 31.823 -0.005 0.000 0.648 211 V HN 0.235 nan 8.190 nan 0.000 0.453 212 E N 0.719 120.919 120.200 -0.001 0.000 2.219 212 E HA -0.217 4.135 4.350 0.004 0.000 0.198 212 E C 1.979 178.583 176.600 0.007 0.000 0.998 212 E CA 1.490 57.891 56.400 0.001 0.000 0.818 212 E CB -0.451 29.251 29.700 0.004 0.000 0.741 212 E HN 0.544 nan 8.360 nan 0.000 0.477 213 A N 0.206 123.031 122.820 0.009 0.000 1.845 213 A HA -0.156 4.167 4.320 0.004 0.000 0.215 213 A C 2.279 179.873 177.584 0.016 0.000 1.195 213 A CA 1.553 53.599 52.037 0.016 0.000 0.616 213 A CB -0.788 18.219 19.000 0.011 0.000 0.832 213 A HN 0.334 nan 8.150 nan 0.000 0.443 214 L N -1.012 120.214 121.223 0.006 0.000 2.056 214 L HA -0.220 4.123 4.340 0.004 0.000 0.207 214 L C 2.876 179.742 176.870 -0.007 0.000 1.078 214 L CA 1.667 56.507 54.840 0.001 0.000 0.749 214 L CB -0.524 41.532 42.059 -0.006 0.000 0.901 214 L HN 0.524 nan 8.230 nan 0.000 0.433 215 Q N 0.652 120.444 119.800 -0.014 0.000 2.135 215 Q HA -0.165 4.178 4.340 0.004 0.000 0.204 215 Q C 2.032 178.001 176.000 -0.052 0.000 0.981 215 Q CA 2.134 57.919 55.803 -0.031 0.000 0.856 215 Q CB -0.630 28.091 28.738 -0.028 0.000 0.902 215 Q HN 0.406 nan 8.270 nan 0.000 0.425 216 G N -0.130 108.655 108.800 -0.025 0.000 2.433 216 G HA2 -0.291 3.671 3.960 0.004 0.000 0.216 216 G HA3 -0.291 3.671 3.960 0.004 0.000 0.216 216 G C 1.283 176.183 174.900 -0.001 0.000 1.186 216 G CA 0.771 45.853 45.100 -0.029 0.000 0.779 216 G HN 0.496 nan 8.290 nan 0.000 0.543 217 Q N -0.162 119.681 119.800 0.072 0.000 2.096 217 Q HA -0.082 4.260 4.340 0.004 0.000 0.204 217 Q C 2.812 178.837 176.000 0.042 0.000 0.982 217 Q CA 1.414 57.276 55.803 0.099 0.000 0.850 217 Q CB -0.303 28.469 28.738 0.056 0.000 0.901 217 Q HN 0.385 nan 8.270 nan 0.000 0.422 218 V N 0.596 120.502 119.914 -0.013 0.000 2.358 218 V HA -0.272 3.851 4.120 0.004 0.000 0.246 218 V C 2.169 178.233 176.094 -0.050 0.000 1.047 218 V CA 1.886 64.169 62.300 -0.029 0.000 1.035 218 V CB -0.477 31.323 31.823 -0.039 0.000 0.658 218 V HN 0.289 nan 8.190 nan 0.000 0.452 219 Q N -0.640 119.083 119.800 -0.129 0.000 2.050 219 Q HA -0.184 4.159 4.340 0.004 0.000 0.202 219 Q C 2.259 178.168 176.000 -0.151 0.000 0.980 219 Q CA 1.781 57.473 55.803 -0.184 0.000 0.840 219 Q CB -0.269 28.274 28.738 -0.325 0.000 0.898 219 Q HN 0.710 nan 8.270 nan 0.000 0.424 220 H N -0.587 118.498 119.070 0.026 0.000 2.423 220 H HA -0.063 4.495 4.556 0.004 0.000 0.297 220 H C 1.990 177.348 175.328 0.049 0.000 1.075 220 H CA 1.153 57.222 56.048 0.035 0.000 1.342 220 H CB -0.257 29.521 29.762 0.026 0.000 1.395 220 H HN 0.272 nan 8.280 nan 0.000 0.530 221 L N 0.576 121.880 121.223 0.135 0.000 2.093 221 L HA -0.187 4.155 4.340 0.004 0.000 0.208 221 L C 2.589 179.534 176.870 0.124 0.000 1.085 221 L CA 1.141 56.041 54.840 0.100 0.000 0.755 221 L CB -0.136 41.946 42.059 0.039 0.000 0.904 221 L HN 0.195 nan 8.230 nan 0.000 0.435 222 Q N -0.539 119.315 119.800 0.091 0.000 2.084 222 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 222 Q C 2.188 178.290 176.000 0.170 0.000 0.978 222 Q CA 1.878 57.753 55.803 0.121 0.000 0.844 222 Q CB -0.119 28.652 28.738 0.054 0.000 0.898 222 Q HN 0.670 nan 8.270 nan 0.000 0.426 223 A N 0.412 123.311 122.820 0.131 0.000 1.898 223 A HA -0.099 4.224 4.320 0.004 0.000 0.216 223 A C 2.226 179.902 177.584 0.153 0.000 1.181 223 A CA 1.574 53.686 52.037 0.125 0.000 0.620 223 A CB -0.917 18.155 19.000 0.121 0.000 0.819 223 A HN 0.514 nan 8.150 nan 0.000 0.442 224 A N -1.283 121.651 122.820 0.189 0.000 1.933 224 A HA -0.033 4.289 4.320 0.004 0.000 0.218 224 A C 2.028 179.796 177.584 0.307 0.000 1.175 224 A CA 1.592 53.771 52.037 0.237 0.000 0.628 224 A CB -0.687 18.435 19.000 0.202 0.000 0.814 224 A HN 0.671 nan 8.150 nan 0.000 0.444 225 F N 0.752 120.772 119.950 0.117 0.000 2.186 225 F HA -0.096 4.434 4.527 0.005 0.000 0.299 225 F C 2.645 178.514 175.800 0.115 0.000 1.090 225 F CA 1.551 59.613 58.000 0.103 0.000 1.307 225 F CB -0.463 38.563 39.000 0.043 0.000 1.019 225 F HN 0.231 nan 8.300 nan 0.000 0.489 226 S N -0.365 115.350 115.700 0.025 0.000 2.368 226 S HA -0.274 4.198 4.470 0.004 0.000 0.225 226 S C 2.180 176.714 174.600 -0.109 0.000 1.030 226 S CA 1.605 59.754 58.200 -0.084 0.000 0.999 226 S CB -0.581 62.634 63.200 0.025 0.000 0.844 226 S HN 0.702 nan 8.310 nan 0.000 0.459 227 Q N -1.104 118.678 119.800 -0.030 0.000 2.046 227 Q HA -0.141 4.201 4.340 0.004 0.000 0.200 227 Q C 1.665 177.571 176.000 -0.158 0.000 0.975 227 Q CA 1.672 57.427 55.803 -0.081 0.000 0.836 227 Q CB -0.312 28.391 28.738 -0.058 0.000 0.896 227 Q HN 0.731 nan 8.270 nan 0.000 0.428 228 Y N 0.531 120.752 120.300 -0.131 0.000 2.421 228 Y HA -0.123 4.430 4.550 0.005 0.000 0.292 228 Y C 2.310 178.085 175.900 -0.208 0.000 1.136 228 Y CA 0.973 58.994 58.100 -0.132 0.000 1.255 228 Y CB 0.132 38.542 38.460 -0.083 0.000 0.991 228 Y HN 0.035 nan 8.280 nan 0.000 0.552 229 K N 1.073 121.329 120.400 -0.240 0.000 2.025 229 K HA -0.138 4.185 4.320 0.004 0.000 0.207 229 K C 1.697 178.216 176.600 -0.136 0.000 1.049 229 K CA 1.425 57.538 56.287 -0.291 0.000 0.933 229 K CB -0.124 32.110 32.500 -0.444 0.000 0.714 229 K HN 0.292 nan 8.250 nan 0.000 0.438 230 K N 0.236 120.564 120.400 -0.120 0.000 2.057 230 K HA -0.069 4.254 4.320 0.004 0.000 0.206 230 K C 2.093 178.674 176.600 -0.031 0.000 1.050 230 K CA 1.157 57.404 56.287 -0.068 0.000 0.935 230 K CB -0.103 32.347 32.500 -0.083 0.000 0.715 230 K HN -0.081 nan 8.250 nan 0.000 0.439 231 V N 1.665 121.533 119.914 -0.076 0.000 2.343 231 V HA -0.250 3.873 4.120 0.004 0.000 0.247 231 V C 2.370 178.487 176.094 0.038 0.000 1.051 231 V CA 2.089 64.365 62.300 -0.040 0.000 1.036 231 V CB -0.450 31.270 31.823 -0.173 0.000 0.654 231 V HN 0.364 nan 8.190 nan 0.000 0.451 232 E N 0.758 120.966 120.200 0.013 0.000 2.058 232 E HA -0.212 4.141 4.350 0.004 0.000 0.194 232 E C 1.941 178.560 176.600 0.031 0.000 0.997 232 E CA 1.684 58.098 56.400 0.024 0.000 0.801 232 E CB -0.457 29.242 29.700 -0.001 0.000 0.746 232 E HN 0.585 nan 8.360 nan 0.000 0.450 233 L N -0.342 120.906 121.223 0.040 0.000 2.376 233 L HA 0.042 4.384 4.340 0.004 0.000 0.219 233 L C 0.687 177.616 176.870 0.098 0.000 1.133 233 L CA -0.198 54.678 54.840 0.059 0.000 0.816 233 L CB -0.229 41.864 42.059 0.056 0.000 0.933 233 L HN 0.115 nan 8.230 nan 0.000 0.449 234 F N 3.216 123.153 119.950 -0.020 0.000 2.424 234 F HA 0.306 4.835 4.527 0.003 0.000 0.356 234 F C -1.568 174.225 175.800 -0.011 0.000 1.110 234 F CA -2.428 55.562 58.000 -0.016 0.000 1.161 234 F CB 0.844 39.827 39.000 -0.029 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.160 nan 4.420 nan 0.000 0.291 235 P C -0.486 176.671 177.300 -0.239 0.000 1.388 235 P CA 0.222 62.926 63.100 -0.661 0.000 1.061 235 P CB 0.470 31.576 31.700 -0.991 0.000 1.534 236 N N 0.450 119.057 118.700 -0.155 0.000 2.235 236 N HA 0.169 4.911 4.740 0.004 0.000 0.209 236 N C 0.808 176.317 175.510 -0.002 0.000 1.122 236 N CA 0.320 53.326 53.050 -0.074 0.000 0.845 236 N CB 1.135 39.578 38.487 -0.073 0.000 1.004 236 N HN 0.190 nan 8.380 nan 0.000 0.499 237 G N -0.262 108.554 108.800 0.026 0.000 2.605 237 G HA2 0.580 4.543 3.960 0.004 0.000 0.296 237 G HA3 0.580 4.543 3.960 0.004 0.000 0.296 237 G C -1.150 173.813 174.900 0.105 0.000 1.304 237 G CA -0.218 44.931 45.100 0.083 0.000 0.941 237 G HN -0.148 nan 8.290 nan 0.000 0.475 238 Q N 0.113 120.005 119.800 0.153 0.000 2.268 238 Q HA 0.419 4.761 4.340 0.004 0.000 0.266 238 Q C -0.741 175.341 176.000 0.137 0.000 1.006 238 Q CA -0.603 55.295 55.803 0.159 0.000 0.824 238 Q CB 2.010 30.876 28.738 0.212 0.000 1.306 238 Q HN 0.823 nan 8.270 nan 0.000 0.424 239 S N 0.143 115.888 115.700 0.074 0.000 2.489 239 S HA 0.783 5.255 4.470 0.004 0.000 0.291 239 S C -0.339 174.271 174.600 0.017 0.000 1.151 239 S CA -0.731 57.479 58.200 0.017 0.000 1.082 239 S CB 1.992 65.196 63.200 0.007 0.000 1.019 239 S HN 0.354 nan 8.310 nan 0.000 0.492 240 V N 3.398 123.292 119.914 -0.033 0.000 2.610 240 V HA 0.662 4.785 4.120 0.004 0.000 0.298 240 V C 0.611 176.672 176.094 -0.055 0.000 1.067 240 V CA 0.864 63.153 62.300 -0.018 0.000 0.894 240 V CB 0.595 32.436 31.823 0.029 0.000 1.015 240 V HN 1.907 nan 8.190 nan 0.000 0.432 241 G N 6.113 114.893 108.800 -0.033 0.000 2.550 241 G HA2 -0.272 3.691 3.960 0.004 0.000 0.277 241 G HA3 -0.272 3.691 3.960 0.004 0.000 0.277 241 G C 0.345 175.221 174.900 -0.040 0.000 1.190 241 G CA 0.727 45.805 45.100 -0.037 0.000 0.971 241 G HN 0.940 nan 8.290 nan 0.000 0.559 242 E N 0.770 120.941 120.200 -0.048 0.000 2.465 242 E HA 0.180 4.532 4.350 0.004 0.000 0.191 242 E C 0.958 177.518 176.600 -0.065 0.000 1.053 242 E CA 0.255 56.632 56.400 -0.038 0.000 0.869 242 E CB 0.363 30.046 29.700 -0.029 0.000 0.977 242 E HN 0.453 nan 8.360 nan 0.000 0.483 243 K N 1.521 121.848 120.400 -0.123 0.000 2.123 243 K HA 0.431 4.753 4.320 0.004 0.000 0.259 243 K C -0.908 175.543 176.600 -0.248 0.000 0.960 243 K CA -0.400 55.756 56.287 -0.218 0.000 0.872 243 K CB 0.927 33.214 32.500 -0.354 0.000 1.079 243 K HN -0.089 nan 8.250 nan 0.000 0.440 244 I N 4.049 124.480 120.570 -0.231 0.000 2.499 244 I HA 0.295 4.467 4.170 0.004 0.000 0.288 244 I C -1.110 174.937 176.117 -0.116 0.000 1.048 244 I CA -0.871 60.359 61.300 -0.117 0.000 1.062 244 I CB 1.276 39.310 38.000 0.056 0.000 1.238 244 I HN 0.484 nan 8.210 nan 0.000 0.426 245 F N 5.086 125.085 119.950 0.083 0.000 2.422 245 F HA 0.580 5.109 4.527 0.002 0.000 0.333 245 F C 0.221 176.077 175.800 0.094 0.000 1.095 245 F CA -0.689 57.345 58.000 0.057 0.000 1.038 245 F CB 1.480 40.489 39.000 0.015 0.000 1.156 245 F HN 0.267 nan 8.300 nan 0.000 0.483 246 K N 1.254 121.847 120.400 0.321 0.000 2.553 246 K HA 0.349 4.672 4.320 0.004 0.000 0.250 246 K C -1.000 175.673 176.600 0.121 0.000 0.953 246 K CA -0.475 55.941 56.287 0.215 0.000 0.800 246 K CB 1.899 34.553 32.500 0.256 0.000 1.243 246 K HN 0.687 nan 8.250 nan 0.000 0.435 247 T N 1.831 116.401 114.554 0.026 0.000 2.909 247 T HA 0.446 4.798 4.350 0.004 0.000 0.286 247 T C 0.967 175.587 174.700 -0.135 0.000 1.002 247 T CA 0.072 62.131 62.100 -0.069 0.000 1.074 247 T CB 1.300 70.114 68.868 -0.090 0.000 0.984 247 T HN 0.652 nan 8.240 nan 0.000 0.495 248 A N 2.475 125.115 122.820 -0.301 0.000 2.123 248 A HA 0.441 4.764 4.320 0.004 0.000 0.214 248 A C 1.831 179.106 177.584 -0.516 0.000 1.152 248 A CA 0.972 52.704 52.037 -0.507 0.000 0.728 248 A CB -0.857 17.513 19.000 -1.050 0.000 0.814 248 A HN 1.869 nan 8.150 nan 0.000 0.464 249 G N -2.085 106.484 108.800 -0.384 0.000 2.157 249 G HA2 -0.196 3.767 3.960 0.004 0.000 0.239 249 G HA3 -0.196 3.767 3.960 0.004 0.000 0.239 249 G C 0.036 174.910 174.900 -0.043 0.000 0.982 249 G CA 0.420 45.423 45.100 -0.162 0.000 0.650 249 G HN 1.403 nan 8.290 nan 0.000 0.527 250 F N -1.162 118.793 119.950 0.009 0.000 2.664 250 F HA 0.834 5.364 4.527 0.005 0.000 0.317 250 F C -0.066 175.743 175.800 0.016 0.000 1.108 250 F CA -1.696 56.310 58.000 0.010 0.000 0.957 250 F CB 0.961 39.969 39.000 0.013 0.000 1.365 250 F HN 0.604 nan 8.300 nan 0.000 0.475 251 V N -0.150 119.967 119.914 0.339 0.000 2.716 251 V HA 0.861 4.983 4.120 0.004 0.000 0.304 251 V C -0.721 175.551 176.094 0.296 0.000 1.053 251 V CA -0.677 61.758 62.300 0.225 0.000 0.984 251 V CB 1.491 33.380 31.823 0.109 0.000 1.021 251 V HN 0.871 nan 8.190 nan 0.000 0.467 252 K N 2.535 123.092 120.400 0.263 0.000 2.556 252 K HA 0.592 4.914 4.320 0.004 0.000 0.274 252 K C -3.087 173.703 176.600 0.316 0.000 0.966 252 K CA -1.802 54.636 56.287 0.251 0.000 0.865 252 K CB 2.420 35.076 32.500 0.260 0.000 1.444 252 K HN 0.428 nan 8.250 nan 0.000 0.433 253 P HA 0.169 nan 4.420 nan 0.000 0.274 253 P C 0.622 178.039 177.300 0.194 0.000 1.246 253 P CA -0.395 62.892 63.100 0.312 0.000 0.795 253 P CB 0.353 32.158 31.700 0.176 0.000 1.006 254 F N 1.418 121.234 119.950 -0.223 0.000 2.043 254 F HA -0.297 4.232 4.527 0.003 0.000 0.297 254 F C 2.051 177.701 175.800 -0.250 0.000 1.118 254 F CA 2.489 60.112 58.000 -0.627 0.000 1.202 254 F CB -1.246 37.236 39.000 -0.864 0.000 0.965 254 F HN 0.211 nan 8.300 nan 0.000 0.482 255 T N 0.104 114.592 114.554 -0.110 0.000 2.720 255 T HA -0.235 4.117 4.350 0.004 0.000 0.268 255 T C 1.754 176.350 174.700 -0.175 0.000 1.037 255 T CA 1.906 63.917 62.100 -0.149 0.000 1.144 255 T CB -0.420 68.456 68.868 0.014 0.000 0.864 255 T HN 0.430 nan 8.240 nan 0.000 0.444 256 E N 0.851 121.002 120.200 -0.081 0.000 2.072 256 E HA -0.038 4.314 4.350 0.004 0.000 0.191 256 E C 2.587 179.156 176.600 -0.051 0.000 0.985 256 E CA 0.919 57.299 56.400 -0.033 0.000 0.801 256 E CB -0.209 29.510 29.700 0.031 0.000 0.750 256 E HN 0.491 nan 8.360 nan 0.000 0.452 257 A N 1.302 124.067 122.820 -0.090 0.000 1.898 257 A HA -0.267 4.056 4.320 0.004 0.000 0.216 257 A C 2.135 179.592 177.584 -0.212 0.000 1.181 257 A CA 1.610 53.595 52.037 -0.086 0.000 0.620 257 A CB -0.527 18.451 19.000 -0.036 0.000 0.819 257 A HN 0.220 nan 8.150 nan 0.000 0.442 258 Q N -0.927 118.609 119.800 -0.440 0.000 2.084 258 Q HA -0.192 4.151 4.340 0.004 0.000 0.202 258 Q C 1.990 177.861 176.000 -0.216 0.000 0.978 258 Q CA 1.755 57.294 55.803 -0.440 0.000 0.844 258 Q CB -0.241 28.073 28.738 -0.706 0.000 0.898 258 Q HN 0.526 nan 8.270 nan 0.000 0.426 259 L N 0.572 121.698 121.223 -0.162 0.000 2.046 259 L HA -0.153 4.190 4.340 0.004 0.000 0.208 259 L C 2.044 178.893 176.870 -0.034 0.000 1.077 259 L CA 1.514 56.309 54.840 -0.076 0.000 0.747 259 L CB -0.448 41.582 42.059 -0.049 0.000 0.896 259 L HN 0.308 nan 8.230 nan 0.000 0.432 260 L N -1.633 119.580 121.223 -0.018 0.000 2.042 260 L HA -0.304 4.038 4.340 0.004 0.000 0.210 260 L C 2.578 179.465 176.870 0.030 0.000 1.076 260 L CA 1.571 56.433 54.840 0.036 0.000 0.749 260 L CB -0.756 41.353 42.059 0.084 0.000 0.893 260 L HN 0.399 nan 8.230 nan 0.000 0.432 261 c N -0.677 117.907 118.600 -0.027 0.000 2.453 261 c HA -0.141 4.432 4.570 0.004 0.000 0.277 261 c C 3.080 177.149 174.090 -0.035 0.000 1.262 261 c CA 1.341 57.636 56.329 -0.056 0.000 1.718 261 c CB -1.068 41.355 42.510 -0.145 0.000 2.031 261 c HN 0.666 nan 8.230 nan 0.000 0.480 262 T N -0.254 114.273 114.554 -0.045 0.000 2.746 262 T HA -0.251 4.101 4.350 0.004 0.000 0.267 262 T C 1.579 176.291 174.700 0.020 0.000 1.039 262 T CA 1.533 63.620 62.100 -0.021 0.000 1.142 262 T CB -0.568 68.281 68.868 -0.032 0.000 0.866 262 T HN 0.653 nan 8.240 nan 0.000 0.444 263 Q N 1.020 120.836 119.800 0.026 0.000 2.291 263 Q HA 0.181 4.523 4.340 0.004 0.000 0.205 263 Q C 2.468 178.513 176.000 0.075 0.000 0.970 263 Q CA 1.110 56.939 55.803 0.043 0.000 0.876 263 Q CB -0.309 28.451 28.738 0.037 0.000 0.935 263 Q HN 0.751 nan 8.270 nan 0.000 0.455 264 A N 0.002 122.893 122.820 0.118 0.000 2.238 264 A HA 0.292 4.614 4.320 0.004 0.000 0.208 264 A C 1.426 179.171 177.584 0.269 0.000 1.177 264 A CA 0.734 52.891 52.037 0.199 0.000 0.804 264 A CB -0.197 18.994 19.000 0.318 0.000 0.823 264 A HN 0.433 nan 8.150 nan 0.000 0.482 265 G N -2.511 106.399 108.800 0.183 0.000 2.132 265 G HA2 0.038 4.000 3.960 0.004 0.000 0.234 265 G HA3 0.038 4.000 3.960 0.004 0.000 0.234 265 G C 0.657 175.678 174.900 0.200 0.000 0.989 265 G CA 0.423 45.626 45.100 0.171 0.000 0.676 265 G HN 1.439 nan 8.290 nan 0.000 0.522 266 G N -1.002 107.851 108.800 0.089 0.000 3.247 266 G HA2 0.914 4.876 3.960 0.004 0.000 0.199 266 G HA3 0.914 4.876 3.960 0.004 0.000 0.199 266 G C -0.428 174.344 174.900 -0.213 0.000 1.172 266 G CA 0.483 45.450 45.100 -0.221 0.000 0.844 266 G HN 1.333 nan 8.290 nan 0.000 0.619 267 Q N -1.464 118.148 119.800 -0.313 0.000 2.630 267 Q HA 0.553 4.896 4.340 0.004 0.000 0.295 267 Q C -1.301 174.589 176.000 -0.184 0.000 0.944 267 Q CA -0.947 54.747 55.803 -0.181 0.000 0.766 267 Q CB 1.315 29.993 28.738 -0.100 0.000 1.471 267 Q HN 0.414 nan 8.270 nan 0.000 0.416 268 L N 1.529 122.684 121.223 -0.114 0.000 2.483 268 L HA 0.333 4.675 4.340 0.004 0.000 0.275 268 L C 0.500 177.368 176.870 -0.004 0.000 1.220 268 L CA 0.006 54.802 54.840 -0.072 0.000 0.833 268 L CB 0.433 42.457 42.059 -0.058 0.000 1.102 268 L HN 0.889 nan 8.230 nan 0.000 0.490 269 A N 2.471 125.307 122.820 0.027 0.000 2.580 269 A HA 0.134 4.456 4.320 0.004 0.000 0.244 269 A C 0.332 177.980 177.584 0.108 0.000 1.045 269 A CA 0.295 52.408 52.037 0.128 0.000 0.761 269 A CB -0.146 18.800 19.000 -0.090 0.000 0.962 269 A HN 0.645 nan 8.150 nan 0.000 0.512 270 S N 5.046 120.882 115.700 0.227 0.000 2.112 270 S HA 0.338 4.810 4.470 0.004 0.000 0.151 270 S C -2.769 171.987 174.600 0.261 0.000 1.723 270 S CA -0.782 57.539 58.200 0.203 0.000 1.263 270 S CB 0.804 64.093 63.200 0.149 0.000 1.194 270 S HN 0.714 nan 8.310 nan 0.000 0.419 271 P HA 0.160 nan 4.420 nan 0.000 0.266 271 P C -0.175 177.327 177.300 0.337 0.000 1.215 271 P CA -0.105 63.193 63.100 0.329 0.000 0.763 271 P CB 0.595 32.491 31.700 0.326 0.000 0.806 272 R N 1.407 121.987 120.500 0.135 0.000 2.432 272 R HA 0.205 4.548 4.340 0.004 0.000 0.260 272 R C 0.626 176.851 176.300 -0.126 0.000 0.935 272 R CA 0.017 56.187 56.100 0.116 0.000 1.080 272 R CB 0.300 30.614 30.300 0.023 0.000 1.155 272 R HN 0.636 nan 8.270 nan 0.000 0.531 273 S N -2.498 112.866 115.700 -0.560 0.000 2.611 273 S HA 0.460 4.933 4.470 0.004 0.000 0.268 273 S C 0.466 174.417 174.600 -1.082 0.000 1.156 273 S CA -0.450 57.272 58.200 -0.796 0.000 0.817 273 S CB 1.316 64.347 63.200 -0.283 0.000 1.122 273 S HN -0.048 nan 8.310 nan 0.000 0.466 274 A N 0.989 123.411 122.820 -0.664 0.000 1.933 274 A HA 0.282 4.604 4.320 0.004 0.000 0.218 274 A C 2.299 179.797 177.584 -0.143 0.000 1.175 274 A CA 2.124 54.001 52.037 -0.267 0.000 0.628 274 A CB -1.610 17.376 19.000 -0.024 0.000 0.814 274 A HN 1.621 nan 8.150 nan 0.000 0.444 275 A N -0.153 122.592 122.820 -0.124 0.000 1.902 275 A HA -0.167 4.156 4.320 0.004 0.000 0.217 275 A C 1.945 179.528 177.584 -0.001 0.000 1.181 275 A CA 1.581 53.592 52.037 -0.044 0.000 0.623 275 A CB -0.485 18.493 19.000 -0.036 0.000 0.818 275 A HN 0.630 nan 8.150 nan 0.000 0.443 276 E N -0.662 119.526 120.200 -0.021 0.000 2.106 276 E HA -0.189 4.164 4.350 0.004 0.000 0.192 276 E C 1.907 178.609 176.600 0.170 0.000 0.984 276 E CA 1.151 57.636 56.400 0.141 0.000 0.806 276 E CB -0.236 29.546 29.700 0.137 0.000 0.750 276 E HN 0.688 nan 8.360 nan 0.000 0.458 277 N N 0.774 119.499 118.700 0.042 0.000 2.166 277 N HA -0.137 4.606 4.740 0.004 0.000 0.186 277 N C 1.691 177.244 175.510 0.072 0.000 1.019 277 N CA 1.341 54.459 53.050 0.114 0.000 0.856 277 N CB -0.023 38.605 38.487 0.236 0.000 0.993 277 N HN 0.131 nan 8.380 nan 0.000 0.426 278 A N 0.222 123.075 122.820 0.056 0.000 1.902 278 A HA 0.040 4.362 4.320 0.004 0.000 0.217 278 A C 2.291 179.905 177.584 0.050 0.000 1.181 278 A CA 1.757 53.824 52.037 0.049 0.000 0.623 278 A CB -1.139 17.884 19.000 0.039 0.000 0.818 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.556 122.316 122.820 0.087 0.000 1.898 279 A HA -0.001 4.321 4.320 0.004 0.000 0.216 279 A C 2.125 179.743 177.584 0.057 0.000 1.181 279 A CA 1.683 53.797 52.037 0.128 0.000 0.620 279 A CB -0.585 18.562 19.000 0.245 0.000 0.819 279 A HN 0.698 nan 8.150 nan 0.000 0.442 280 L N -0.061 121.095 121.223 -0.112 0.000 2.056 280 L HA -0.172 4.170 4.340 0.004 0.000 0.207 280 L C 2.487 179.235 176.870 -0.202 0.000 1.078 280 L CA 2.602 57.168 54.840 -0.457 0.000 0.749 280 L CB -0.730 40.846 42.059 -0.805 0.000 0.901 280 L HN 0.611 nan 8.230 nan 0.000 0.433 281 Q N -0.999 118.750 119.800 -0.084 0.000 2.181 281 Q HA -0.269 4.073 4.340 0.004 0.000 0.205 281 Q C 2.111 178.102 176.000 -0.014 0.000 0.980 281 Q CA 1.835 57.623 55.803 -0.024 0.000 0.862 281 Q CB -0.113 28.641 28.738 0.027 0.000 0.905 281 Q HN 0.690 nan 8.270 nan 0.000 0.429 282 Q N -0.007 119.790 119.800 -0.005 0.000 2.096 282 Q HA -0.163 4.180 4.340 0.004 0.000 0.204 282 Q C 2.205 178.204 176.000 -0.001 0.000 0.982 282 Q CA 1.430 57.240 55.803 0.011 0.000 0.850 282 Q CB -0.051 28.707 28.738 0.033 0.000 0.901 282 Q HN 0.458 nan 8.270 nan 0.000 0.422 283 L N -0.200 121.009 121.223 -0.023 0.000 2.109 283 L HA -0.146 4.197 4.340 0.004 0.000 0.207 283 L C 2.336 179.180 176.870 -0.044 0.000 1.086 283 L CA 0.587 55.407 54.840 -0.033 0.000 0.760 283 L CB -0.344 41.686 42.059 -0.049 0.000 0.910 283 L HN 0.093 nan 8.230 nan 0.000 0.437 284 V N -0.793 119.089 119.914 -0.054 0.000 2.343 284 V HA -0.237 3.885 4.120 0.004 0.000 0.247 284 V C 2.415 178.502 176.094 -0.012 0.000 1.051 284 V CA 1.386 63.662 62.300 -0.039 0.000 1.036 284 V CB -0.235 31.567 31.823 -0.036 0.000 0.654 284 V HN 0.178 nan 8.190 nan 0.000 0.451 285 V N 0.257 120.170 119.914 -0.002 0.000 2.295 285 V HA -0.248 3.875 4.120 0.004 0.000 0.246 285 V C 2.725 178.821 176.094 0.002 0.000 1.049 285 V CA 2.066 64.370 62.300 0.008 0.000 1.024 285 V CB -1.028 30.804 31.823 0.015 0.000 0.648 285 V HN 0.558 nan 8.190 nan 0.000 0.447 286 A N -0.479 122.340 122.820 -0.002 0.000 1.940 286 A HA -0.194 4.129 4.320 0.004 0.000 0.219 286 A C 2.175 179.750 177.584 -0.015 0.000 1.176 286 A CA 1.622 53.655 52.037 -0.006 0.000 0.631 286 A CB -0.315 18.679 19.000 -0.009 0.000 0.814 286 A HN 0.435 nan 8.150 nan 0.000 0.446 287 K N -1.161 119.226 120.400 -0.022 0.000 2.361 287 K HA -0.007 4.315 4.320 0.004 0.000 0.196 287 K C 0.463 177.055 176.600 -0.014 0.000 1.039 287 K CA 0.573 56.845 56.287 -0.024 0.000 1.001 287 K CB -0.407 32.072 32.500 -0.036 0.000 0.795 287 K HN 0.532 nan 8.250 nan 0.000 0.495 288 N N 1.968 120.663 118.700 -0.008 0.000 2.727 288 N HA -0.169 4.574 4.740 0.004 0.000 0.249 288 N C -1.409 174.101 175.510 -0.000 0.000 1.048 288 N CA 0.626 53.676 53.050 -0.001 0.000 0.714 288 N CB -0.523 37.963 38.487 -0.002 0.000 0.959 288 N HN 0.104 nan 8.380 nan 0.000 0.544 289 E N -0.593 119.604 120.200 -0.004 0.000 2.278 289 E HA 0.528 4.881 4.350 0.004 0.000 0.272 289 E C -0.410 176.181 176.600 -0.014 0.000 0.890 289 E CA -0.388 56.007 56.400 -0.008 0.000 0.770 289 E CB 1.423 31.112 29.700 -0.019 0.000 1.212 289 E HN 0.370 nan 8.360 nan 0.000 0.415 290 A N 2.037 124.862 122.820 0.007 0.000 2.498 290 A HA 0.533 4.855 4.320 0.004 0.000 0.239 290 A C 0.017 177.527 177.584 -0.123 0.000 1.068 290 A CA 0.414 52.449 52.037 -0.003 0.000 0.766 290 A CB 0.289 19.339 19.000 0.084 0.000 1.003 290 A HN 0.558 nan 8.150 nan 0.000 0.497 291 A N 1.493 124.218 122.820 -0.158 0.000 2.380 291 A HA 0.745 5.067 4.320 0.004 0.000 0.315 291 A C -0.659 176.821 177.584 -0.174 0.000 1.101 291 A CA -0.572 51.360 52.037 -0.175 0.000 0.771 291 A CB 0.511 19.433 19.000 -0.130 0.000 1.287 291 A HN 0.641 nan 8.150 nan 0.000 0.436 292 F N 0.850 120.758 119.950 -0.070 0.000 2.418 292 F HA 0.443 4.972 4.527 0.004 0.000 0.341 292 F C 0.635 176.376 175.800 -0.097 0.000 1.120 292 F CA -0.008 57.969 58.000 -0.038 0.000 1.232 292 F CB 0.652 39.713 39.000 0.102 0.000 1.175 292 F HN 0.357 nan 8.300 nan 0.000 0.569 293 L N 1.294 122.584 121.223 0.112 0.000 2.335 293 L HA 0.328 4.671 4.340 0.004 0.000 0.268 293 L C 1.243 178.180 176.870 0.110 0.000 1.016 293 L CA -0.449 54.351 54.840 -0.066 0.000 0.805 293 L CB 1.548 43.370 42.059 -0.396 0.000 1.311 293 L HN 0.689 nan 8.230 nan 0.000 0.456 294 S N -0.594 115.161 115.700 0.093 0.000 2.470 294 S HA 0.050 4.523 4.470 0.004 0.000 0.225 294 S C 0.663 175.399 174.600 0.226 0.000 1.006 294 S CA -0.015 58.308 58.200 0.205 0.000 0.934 294 S CB -0.145 63.146 63.200 0.153 0.000 0.778 294 S HN 0.421 nan 8.310 nan 0.000 0.517 295 M N 3.124 122.779 119.600 0.091 0.000 2.245 295 M HA 0.398 4.881 4.480 0.004 0.000 0.344 295 M C 0.400 176.767 176.300 0.111 0.000 1.170 295 M CA 0.434 55.773 55.300 0.065 0.000 1.135 295 M CB 0.766 33.341 32.600 -0.042 0.000 1.574 295 M HN 0.419 nan 8.290 nan 0.000 0.452 296 T N -2.131 112.476 114.554 0.088 0.000 2.864 296 T HA 0.639 4.991 4.350 0.004 0.000 0.299 296 T C -0.926 173.604 174.700 -0.285 0.000 1.166 296 T CA -0.980 61.088 62.100 -0.053 0.000 1.007 296 T CB 1.658 70.364 68.868 -0.271 0.000 1.219 296 T HN 0.738 nan 8.240 nan 0.000 0.506 297 D N 0.325 120.337 120.400 -0.647 0.000 2.891 297 D HA 0.268 4.910 4.640 0.004 0.000 0.312 297 D C 0.810 176.866 176.300 -0.406 0.000 1.354 297 D CA -0.528 53.032 54.000 -0.732 0.000 0.838 297 D CB 0.165 40.126 40.800 -1.399 0.000 1.117 297 D HN 0.346 nan 8.370 nan 0.000 0.473 298 S N 0.374 115.910 115.700 -0.274 0.000 2.383 298 S HA -0.126 4.347 4.470 0.004 0.000 0.227 298 S C 1.659 176.177 174.600 -0.137 0.000 1.026 298 S CA 0.838 58.929 58.200 -0.182 0.000 0.981 298 S CB 0.199 63.314 63.200 -0.142 0.000 0.818 298 S HN 0.444 nan 8.310 nan 0.000 0.472 299 K N 0.717 121.041 120.400 -0.127 0.000 2.007 299 K HA -0.012 4.311 4.320 0.004 0.000 0.206 299 K C -0.281 176.262 176.600 -0.095 0.000 1.047 299 K CA 1.084 57.318 56.287 -0.088 0.000 0.937 299 K CB 0.106 32.566 32.500 -0.066 0.000 0.718 299 K HN 0.157 nan 8.250 nan 0.000 0.438 300 T N 1.688 116.167 114.554 -0.124 0.000 2.930 300 T HA 0.092 4.444 4.350 0.004 0.000 0.313 300 T C -1.512 173.087 174.700 -0.168 0.000 1.019 300 T CA -0.631 61.400 62.100 -0.115 0.000 1.004 300 T CB 1.476 70.294 68.868 -0.083 0.000 0.987 300 T HN 0.156 nan 8.240 nan 0.000 0.456 301 E N 1.993 122.101 120.200 -0.154 0.000 2.652 301 E HA 0.257 4.610 4.350 0.004 0.000 0.255 301 E C 1.430 177.930 176.600 -0.167 0.000 0.952 301 E CA 1.770 58.064 56.400 -0.177 0.000 0.947 301 E CB -0.360 29.271 29.700 -0.115 0.000 0.912 301 E HN 0.903 nan 8.360 nan 0.000 0.489 302 G N 4.438 113.104 108.800 -0.223 0.000 2.241 302 G HA2 -0.253 3.709 3.960 0.004 0.000 0.244 302 G HA3 -0.253 3.709 3.960 0.004 0.000 0.244 302 G C 0.207 175.064 174.900 -0.070 0.000 0.998 302 G CA 0.327 45.362 45.100 -0.109 0.000 0.621 302 G HN 0.496 nan 8.290 nan 0.000 0.519 303 K N 0.939 121.237 120.400 -0.170 0.000 2.354 303 K HA 0.550 4.873 4.320 0.004 0.000 0.257 303 K C -0.613 175.891 176.600 -0.159 0.000 1.062 303 K CA -0.706 55.538 56.287 -0.073 0.000 0.971 303 K CB -0.169 32.296 32.500 -0.059 0.000 1.305 303 K HN 0.130 nan 8.250 nan 0.000 0.449 304 F N 1.377 121.348 119.950 0.036 0.000 2.412 304 F HA 0.177 4.707 4.527 0.006 0.000 0.348 304 F C 1.450 177.208 175.800 -0.070 0.000 1.102 304 F CA 0.164 58.176 58.000 0.021 0.000 1.196 304 F CB 1.094 40.185 39.000 0.152 0.000 1.144 304 F HN 0.334 nan 8.300 nan 0.000 0.541 305 T N -0.122 114.438 114.554 0.010 0.000 2.896 305 T HA 0.577 4.929 4.350 0.004 0.000 0.297 305 T C -0.839 173.791 174.700 -0.117 0.000 1.108 305 T CA -0.890 61.156 62.100 -0.089 0.000 1.004 305 T CB 1.036 69.898 68.868 -0.010 0.000 1.159 305 T HN 0.252 nan 8.240 nan 0.000 0.499 306 Y N 1.003 121.367 120.300 0.107 0.000 2.260 306 Y HA 0.343 4.895 4.550 0.003 0.000 0.339 306 Y C -1.281 174.661 175.900 0.070 0.000 1.317 306 Y CA -1.837 56.316 58.100 0.088 0.000 1.514 306 Y CB -0.145 38.361 38.460 0.076 0.000 1.382 306 Y HN 0.441 nan 8.280 nan 0.000 0.581 307 P HA -0.170 nan 4.420 nan 0.000 0.219 307 P C 1.262 178.631 177.300 0.115 0.000 1.146 307 P CA 2.386 65.572 63.100 0.143 0.000 0.808 307 P CB -0.092 31.674 31.700 0.110 0.000 0.779 308 T N -5.576 109.059 114.554 0.136 0.000 3.035 308 T HA 0.164 4.516 4.350 0.004 0.000 0.268 308 T C 1.652 176.410 174.700 0.098 0.000 1.109 308 T CA 0.965 63.124 62.100 0.099 0.000 1.119 308 T CB -0.798 68.123 68.868 0.089 0.000 0.900 308 T HN 0.243 nan 8.240 nan 0.000 0.503 309 G N 1.101 109.972 108.800 0.119 0.000 2.195 309 G HA2 -0.241 3.721 3.960 0.004 0.000 0.224 309 G HA3 -0.241 3.721 3.960 0.004 0.000 0.224 309 G C -0.124 174.841 174.900 0.107 0.000 0.990 309 G CA 0.112 45.264 45.100 0.086 0.000 0.639 309 G HN 0.906 nan 8.290 nan 0.000 0.514 310 E N 1.431 121.737 120.200 0.177 0.000 2.392 310 E HA 0.488 4.840 4.350 0.004 0.000 0.264 310 E C 0.445 177.176 176.600 0.219 0.000 1.024 310 E CA 0.125 56.657 56.400 0.219 0.000 0.903 310 E CB 0.359 30.230 29.700 0.284 0.000 0.963 310 E HN 0.200 nan 8.360 nan 0.000 0.432 311 S N 3.128 118.924 115.700 0.160 0.000 2.585 311 S HA 0.168 4.640 4.470 0.004 0.000 0.273 311 S C 0.297 174.972 174.600 0.125 0.000 1.339 311 S CA -0.681 57.577 58.200 0.097 0.000 1.028 311 S CB 0.448 63.706 63.200 0.097 0.000 0.906 311 S HN 0.428 nan 8.310 nan 0.000 0.528 312 L N 2.085 123.306 121.223 -0.003 0.000 2.514 312 L HA 0.039 4.381 4.340 0.004 0.000 0.280 312 L C 1.255 178.273 176.870 0.247 0.000 1.223 312 L CA -0.165 54.699 54.840 0.040 0.000 0.864 312 L CB 0.177 42.270 42.059 0.056 0.000 1.118 312 L HN 0.657 nan 8.230 nan 0.000 0.494 313 V N 0.237 120.387 119.914 0.393 0.000 3.477 313 V HA 0.275 4.397 4.120 0.004 0.000 0.297 313 V C -0.334 175.941 176.094 0.301 0.000 1.433 313 V CA -0.183 62.292 62.300 0.293 0.000 1.052 313 V CB -0.263 31.720 31.823 0.266 0.000 0.895 313 V HN 0.704 nan 8.190 nan 0.000 0.438 314 Y N 0.676 121.072 120.300 0.159 0.000 2.565 314 Y HA 0.676 5.227 4.550 0.002 0.000 0.330 314 Y C -0.941 174.908 175.900 -0.085 0.000 1.150 314 Y CA -0.030 58.096 58.100 0.042 0.000 1.055 314 Y CB 1.700 40.209 38.460 0.082 0.000 1.337 314 Y HN 0.280 nan 8.280 nan 0.000 0.457 315 S N 3.176 118.068 115.700 -1.345 0.000 2.570 315 S HA 0.518 4.991 4.470 0.004 0.000 0.270 315 S C -1.639 171.719 174.600 -2.071 0.000 1.149 315 S CA -0.875 56.252 58.200 -1.788 0.000 0.837 315 S CB 1.898 64.516 63.200 -0.970 0.000 1.124 315 S HN 0.728 nan 8.310 nan 0.000 0.465 316 N N 0.184 117.375 118.700 -2.515 0.000 2.628 316 N HA 0.305 5.047 4.740 0.004 0.000 0.299 316 N C -1.689 173.203 175.510 -1.030 0.000 1.834 316 N CA -0.489 51.661 53.050 -1.501 0.000 0.871 316 N CB 0.148 37.887 38.487 -1.248 0.000 1.377 316 N HN 0.727 nan 8.380 nan 0.000 0.493 317 W N 1.684 122.625 121.300 -0.599 0.000 2.257 317 W HA 0.329 4.992 4.660 0.005 0.000 0.337 317 W C 1.124 177.560 176.519 -0.138 0.000 1.321 317 W CA -0.693 56.505 57.345 -0.245 0.000 1.267 317 W CB 0.480 29.829 29.460 -0.186 0.000 1.187 317 W HN 0.180 nan 8.180 nan 0.000 0.565 318 A N 5.252 128.228 122.820 0.260 0.000 2.366 318 A HA 0.375 4.697 4.320 0.004 0.000 0.249 318 A C -2.207 175.467 177.584 0.150 0.000 1.084 318 A CA -1.382 50.774 52.037 0.197 0.000 0.794 318 A CB -0.385 18.796 19.000 0.302 0.000 1.034 318 A HN 0.412 nan 8.150 nan 0.000 0.491 319 P HA 0.230 nan 4.420 nan 0.000 0.261 319 P C 0.935 178.264 177.300 0.049 0.000 1.183 319 P CA 2.056 65.189 63.100 0.056 0.000 0.761 319 P CB 0.492 32.216 31.700 0.039 0.000 0.785 320 G N 1.430 110.239 108.800 0.016 0.000 2.175 320 G HA2 -0.171 3.792 3.960 0.004 0.000 0.244 320 G HA3 -0.171 3.792 3.960 0.004 0.000 0.244 320 G C 0.008 174.887 174.900 -0.035 0.000 0.982 320 G CA -0.314 44.783 45.100 -0.005 0.000 0.641 320 G HN 0.512 nan 8.290 nan 0.000 0.527 321 E N 0.961 121.139 120.200 -0.037 0.000 2.221 321 E HA 0.549 4.901 4.350 0.004 0.000 0.268 321 E C -2.553 173.750 176.600 -0.496 0.000 0.933 321 E CA -1.936 54.378 56.400 -0.143 0.000 0.809 321 E CB 2.196 31.944 29.700 0.079 0.000 1.190 321 E HN 0.241 nan 8.360 nan 0.000 0.406 322 P HA 0.182 nan 4.420 nan 0.000 0.284 322 P C -0.133 176.979 177.300 -0.313 0.000 1.253 322 P CA -0.323 62.347 63.100 -0.717 0.000 0.800 322 P CB 0.755 31.775 31.700 -1.133 0.000 0.961 323 N N 0.434 119.045 118.700 -0.149 0.000 2.171 323 N HA -0.004 4.739 4.740 0.004 0.000 0.212 323 N C 0.077 175.565 175.510 -0.037 0.000 1.184 323 N CA -0.185 52.818 53.050 -0.079 0.000 0.888 323 N CB -0.679 37.781 38.487 -0.044 0.000 1.038 323 N HN 0.261 nan 8.380 nan 0.000 0.517 324 D N 0.614 121.006 120.400 -0.013 0.000 2.697 324 D HA -0.251 4.391 4.640 0.004 0.000 0.235 324 D C -1.054 175.250 176.300 0.007 0.000 1.167 324 D CA 0.761 54.767 54.000 0.009 0.000 0.656 324 D CB -1.431 39.364 40.800 -0.010 0.000 1.025 324 D HN 0.572 nan 8.370 nan 0.000 0.419 325 D N -0.942 119.468 120.400 0.017 0.000 2.488 325 D HA 0.375 5.018 4.640 0.004 0.000 0.238 325 D C 1.737 178.048 176.300 0.019 0.000 1.138 325 D CA 1.830 55.841 54.000 0.018 0.000 0.873 325 D CB 0.229 41.047 40.800 0.030 0.000 1.183 325 D HN 0.459 nan 8.370 nan 0.000 0.458 326 G N 2.207 111.015 108.800 0.013 0.000 2.189 326 G HA2 -0.253 3.709 3.960 0.004 0.000 0.267 326 G HA3 -0.253 3.709 3.960 0.004 0.000 0.267 326 G C 1.065 175.968 174.900 0.005 0.000 0.975 326 G CA 0.472 45.579 45.100 0.011 0.000 0.644 326 G HN 1.644 nan 8.290 nan 0.000 0.537 327 G N -1.313 107.488 108.800 0.001 0.000 2.160 327 G HA2 0.145 4.107 3.960 0.004 0.000 0.251 327 G HA3 0.145 4.107 3.960 0.004 0.000 0.251 327 G C 0.539 175.433 174.900 -0.009 0.000 1.008 327 G CA 1.497 46.593 45.100 -0.007 0.000 0.724 327 G HN 2.489 nan 8.290 nan 0.000 0.514 328 S N -1.276 114.425 115.700 0.001 0.000 2.680 328 S HA 0.513 4.985 4.470 0.004 0.000 0.153 328 S C -0.663 173.945 174.600 0.014 0.000 1.224 328 S CA -0.442 57.757 58.200 -0.001 0.000 1.197 328 S CB 0.674 63.875 63.200 0.002 0.000 1.634 328 S HN 0.378 nan 8.310 nan 0.000 0.422 329 E N 1.185 121.398 120.200 0.022 0.000 2.518 329 E HA 0.265 4.618 4.350 0.004 0.000 0.240 329 E C -0.935 175.710 176.600 0.075 0.000 0.996 329 E CA -0.473 55.963 56.400 0.059 0.000 0.768 329 E CB 0.977 30.728 29.700 0.084 0.000 1.329 329 E HN 0.295 nan 8.360 nan 0.000 0.408 330 D N 0.745 121.151 120.400 0.010 0.000 2.398 330 D HA 0.083 4.726 4.640 0.004 0.000 0.210 330 D C 0.233 176.524 176.300 -0.016 0.000 1.094 330 D CA 0.112 54.080 54.000 -0.053 0.000 0.839 330 D CB 0.344 41.043 40.800 -0.168 0.000 0.963 330 D HN 0.232 nan 8.370 nan 0.000 0.506 331 c N 0.057 118.659 118.600 0.003 0.000 2.531 331 c HA 0.715 5.287 4.570 0.004 0.000 0.369 331 c C 0.136 174.321 174.090 0.158 0.000 1.258 331 c CA -0.651 55.623 56.329 -0.092 0.000 1.876 331 c CB 2.214 44.502 42.510 -0.370 0.000 2.256 331 c HN -0.077 nan 8.230 nan 0.000 0.510 332 V N 1.484 121.465 119.914 0.111 0.000 2.656 332 V HA 0.532 4.654 4.120 0.004 0.000 0.307 332 V C -0.454 175.640 176.094 -0.000 0.000 1.051 332 V CA -0.439 61.870 62.300 0.015 0.000 0.893 332 V CB 1.697 33.370 31.823 -0.251 0.000 0.999 332 V HN 0.998 nan 8.190 nan 0.000 0.426 333 E N 4.290 124.396 120.200 -0.157 0.000 2.277 333 E HA 0.761 5.114 4.350 0.004 0.000 0.266 333 E C -1.230 175.079 176.600 -0.485 0.000 0.901 333 E CA -0.857 55.368 56.400 -0.292 0.000 0.782 333 E CB 3.189 32.693 29.700 -0.327 0.000 1.228 333 E HN 0.631 nan 8.360 nan 0.000 0.424 334 I N 2.746 123.066 120.570 -0.416 0.000 2.406 334 I HA 0.373 4.545 4.170 0.004 0.000 0.290 334 I C -1.263 174.749 176.117 -0.175 0.000 0.999 334 I CA -0.958 60.153 61.300 -0.315 0.000 1.124 334 I CB 0.549 38.407 38.000 -0.237 0.000 1.289 334 I HN 0.512 nan 8.210 nan 0.000 0.441 335 F N 3.759 123.730 119.950 0.035 0.000 2.368 335 F HA 0.229 4.757 4.527 0.002 0.000 0.308 335 F C 2.129 177.933 175.800 0.008 0.000 1.198 335 F CA -0.397 57.611 58.000 0.013 0.000 1.130 335 F CB 0.461 39.480 39.000 0.033 0.000 1.300 335 F HN 0.587 nan 8.300 nan 0.000 0.537 336 T N -2.340 112.351 114.554 0.227 0.000 2.929 336 T HA -0.191 4.161 4.350 0.004 0.000 0.271 336 T C 1.017 175.778 174.700 0.101 0.000 1.085 336 T CA 1.320 63.484 62.100 0.107 0.000 1.125 336 T CB -0.730 68.172 68.868 0.056 0.000 0.874 336 T HN 0.560 nan 8.240 nan 0.000 0.494 337 N N 1.160 119.945 118.700 0.143 0.000 2.398 337 N HA 0.268 5.011 4.740 0.004 0.000 0.188 337 N C 1.532 177.117 175.510 0.126 0.000 1.122 337 N CA 0.503 53.619 53.050 0.111 0.000 0.866 337 N CB -0.439 38.105 38.487 0.095 0.000 0.970 337 N HN 0.591 nan 8.380 nan 0.000 0.462 338 G N -0.642 108.250 108.800 0.153 0.000 2.205 338 G HA2 -0.296 3.666 3.960 0.004 0.000 0.261 338 G HA3 -0.296 3.666 3.960 0.004 0.000 0.261 338 G C -0.028 174.987 174.900 0.193 0.000 0.980 338 G CA 0.302 45.492 45.100 0.150 0.000 0.632 338 G HN 0.363 nan 8.290 nan 0.000 0.533 339 K N -0.250 120.277 120.400 0.210 0.000 2.168 339 K HA 0.446 4.768 4.320 0.004 0.000 0.258 339 K C 0.026 176.769 176.600 0.238 0.000 1.010 339 K CA -0.407 55.985 56.287 0.176 0.000 0.929 339 K CB 0.580 33.218 32.500 0.230 0.000 0.998 339 K HN 0.224 nan 8.250 nan 0.000 0.479 340 W N 0.487 121.670 121.300 -0.195 0.000 2.516 340 W HA 0.360 5.024 4.660 0.005 0.000 0.343 340 W C 0.304 176.747 176.519 -0.126 0.000 1.094 340 W CA -0.788 56.351 57.345 -0.343 0.000 1.250 340 W CB 0.147 29.227 29.460 -0.632 0.000 1.308 340 W HN 0.528 nan 8.180 nan 0.000 0.588 341 N N 1.436 120.154 118.700 0.030 0.000 2.369 341 N HA 0.136 4.879 4.740 0.004 0.000 0.287 341 N C -1.541 174.071 175.510 0.170 0.000 1.067 341 N CA -0.468 52.661 53.050 0.131 0.000 0.888 341 N CB 1.267 39.713 38.487 -0.068 0.000 1.616 341 N HN 0.335 nan 8.380 nan 0.000 0.482 342 D N 1.480 122.013 120.400 0.221 0.000 2.350 342 D HA 0.310 4.953 4.640 0.004 0.000 0.249 342 D C -0.166 176.221 176.300 0.144 0.000 1.119 342 D CA -0.033 54.078 54.000 0.186 0.000 0.886 342 D CB 1.445 42.348 40.800 0.172 0.000 1.195 342 D HN 0.534 nan 8.370 nan 0.000 0.437 343 R N 0.847 121.443 120.500 0.160 0.000 2.808 343 R HA 0.627 4.970 4.340 0.004 0.000 0.272 343 R C -1.367 175.033 176.300 0.165 0.000 0.995 343 R CA -0.793 55.398 56.100 0.153 0.000 0.917 343 R CB 1.610 31.998 30.300 0.146 0.000 1.217 343 R HN 0.491 nan 8.270 nan 0.000 0.471 344 A N 1.945 124.849 122.820 0.139 0.000 2.524 344 A HA 0.117 4.440 4.320 0.004 0.000 0.250 344 A C 0.941 178.628 177.584 0.171 0.000 1.078 344 A CA -0.124 51.981 52.037 0.114 0.000 0.761 344 A CB -0.440 18.617 19.000 0.094 0.000 1.012 344 A HN 0.981 nan 8.150 nan 0.000 0.500 345 c N 2.384 121.022 118.600 0.064 0.000 2.409 345 c HA -0.061 4.511 4.570 0.004 0.000 0.288 345 c C 2.524 176.701 174.090 0.146 0.000 1.395 345 c CA 1.048 57.376 56.329 -0.001 0.000 1.792 345 c CB -1.459 40.945 42.510 -0.176 0.000 1.847 345 c HN 0.995 nan 8.230 nan 0.000 0.534 346 G N 0.027 108.916 108.800 0.149 0.000 2.650 346 G HA2 -0.016 3.946 3.960 0.004 0.000 0.214 346 G HA3 -0.016 3.946 3.960 0.004 0.000 0.214 346 G C 0.622 175.645 174.900 0.205 0.000 1.136 346 G CA 0.209 45.401 45.100 0.152 0.000 0.789 346 G HN 0.470 nan 8.290 nan 0.000 0.536 347 E N 0.601 120.963 120.200 0.269 0.000 2.392 347 E HA 0.240 4.592 4.350 0.004 0.000 0.259 347 E C -0.141 176.636 176.600 0.295 0.000 1.108 347 E CA 0.124 56.658 56.400 0.223 0.000 0.916 347 E CB 0.874 30.670 29.700 0.160 0.000 0.989 347 E HN 0.178 nan 8.360 nan 0.000 0.432 348 K N 2.153 122.641 120.400 0.147 0.000 2.183 348 K HA 0.396 4.718 4.320 0.004 0.000 0.274 348 K C 0.103 176.666 176.600 -0.060 0.000 1.009 348 K CA -0.630 55.740 56.287 0.138 0.000 0.888 348 K CB 1.199 33.765 32.500 0.110 0.000 1.078 348 K HN 0.120 nan 8.250 nan 0.000 0.459 349 R N 1.616 122.026 120.500 -0.150 0.000 2.836 349 R HA 0.324 4.666 4.340 0.004 0.000 0.269 349 R C -0.925 175.311 176.300 -0.105 0.000 1.010 349 R CA -1.327 54.563 56.100 -0.351 0.000 0.930 349 R CB 0.980 30.634 30.300 -1.075 0.000 1.218 349 R HN 0.458 nan 8.270 nan 0.000 0.473 350 L N 1.392 122.552 121.223 -0.106 0.000 2.578 350 L HA 0.028 4.370 4.340 0.004 0.000 0.279 350 L C -0.522 176.323 176.870 -0.042 0.000 1.227 350 L CA 0.429 55.233 54.840 -0.060 0.000 0.900 350 L CB 0.507 42.518 42.059 -0.079 0.000 1.144 350 L HN 0.272 nan 8.230 nan 0.000 0.496 351 V N 6.514 126.380 119.914 -0.081 0.000 2.408 351 V HA 0.345 4.467 4.120 0.004 0.000 0.267 351 V C -0.141 175.878 176.094 -0.124 0.000 1.047 351 V CA -0.385 61.865 62.300 -0.083 0.000 0.937 351 V CB 1.128 32.859 31.823 -0.153 0.000 0.999 351 V HN 0.547 nan 8.190 nan 0.000 0.472 352 V N 4.883 124.755 119.914 -0.069 0.000 2.525 352 V HA 0.420 4.542 4.120 0.004 0.000 0.299 352 V C -0.136 175.938 176.094 -0.034 0.000 1.034 352 V CA -0.493 61.774 62.300 -0.056 0.000 0.863 352 V CB 1.711 33.480 31.823 -0.090 0.000 0.999 352 V HN 0.956 nan 8.190 nan 0.000 0.423 353 c N 3.603 122.185 118.600 -0.029 0.000 2.401 353 c HA 0.808 5.381 4.570 0.004 0.000 0.356 353 c C 0.151 174.138 174.090 -0.173 0.000 1.192 353 c CA -0.728 55.493 56.329 -0.180 0.000 2.028 353 c CB 1.307 43.596 42.510 -0.369 0.000 2.344 353 c HN 1.013 nan 8.230 nan 0.000 0.525 354 E N 0.381 120.352 120.200 -0.382 0.000 2.238 354 E HA 0.771 5.123 4.350 0.004 0.000 0.267 354 E C -1.688 174.523 176.600 -0.648 0.000 0.887 354 E CA -0.339 55.870 56.400 -0.319 0.000 0.769 354 E CB 1.316 30.917 29.700 -0.164 0.000 1.187 354 E HN 0.503 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.899 119.950 -0.085 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 355 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574