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 1zoq_1_B DATA FIRST_RESID 196 DATA SEQUENCE LVPGEEWEFE VTAFYRGRQV FQQTISCPEG LRLVGSEVGD RTLPGWPVTL DATA SEQUENCE PDPGMSLTDR GVMSYVRHVL SCLGGGLALW RAGQWLWAQR LGHCHTYWAV DATA SEQUENCE SEELLPNSGH GPDGEVPKDK EGGVFDLGPF IVDLITFTEG SGRSPRYALW DATA SEQUENCE FCVGESWPQD QPWTKRLVMV KVVPTCLRAL VEMARVGGAS S 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 196 L HA 0.000 nan 4.340 nan 0.000 0.249 196 L C 0.000 176.881 176.870 0.018 0.000 1.165 196 L CA 0.000 54.849 54.840 0.015 0.000 0.813 196 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 197 V N 3.687 123.619 119.914 0.030 0.000 2.546 197 V HA 0.516 4.642 4.120 0.009 0.000 0.284 197 V C -1.835 174.273 176.094 0.023 0.000 1.050 197 V CA -1.295 61.020 62.300 0.024 0.000 0.981 197 V CB 1.403 33.243 31.823 0.028 0.000 0.990 197 V HN -0.005 nan 8.190 nan 0.000 0.474 198 P HA 0.379 nan 4.420 nan 0.000 0.276 198 P C 0.406 177.717 177.300 0.020 0.000 1.230 198 P CA 0.805 63.916 63.100 0.018 0.000 0.776 198 P CB 1.284 32.993 31.700 0.015 0.000 0.888 199 G N 2.454 111.267 108.800 0.022 0.000 2.175 199 G HA2 -0.155 3.811 3.960 0.009 0.000 0.182 199 G HA3 -0.155 3.811 3.960 0.009 0.000 0.182 199 G C 0.253 175.167 174.900 0.024 0.000 1.003 199 G CA -0.285 44.832 45.100 0.029 0.000 0.666 199 G HN 0.582 nan 8.290 nan 0.000 0.506 200 E N -0.034 120.165 120.200 -0.002 0.000 2.693 200 E HA 0.132 4.488 4.350 0.009 0.000 0.214 200 E C 0.382 176.918 176.600 -0.107 0.000 0.990 200 E CA -0.389 55.958 56.400 -0.089 0.000 1.047 200 E CB 0.923 30.567 29.700 -0.093 0.000 1.039 200 E HN 0.600 nan 8.360 nan 0.000 0.475 201 E N 1.022 121.230 120.200 0.014 0.000 2.324 201 E HA 0.011 4.367 4.350 0.009 0.000 0.271 201 E C -1.057 175.637 176.600 0.157 0.000 1.028 201 E CA -0.111 56.322 56.400 0.055 0.000 0.890 201 E CB 0.552 30.279 29.700 0.045 0.000 1.004 201 E HN -0.002 nan 8.360 nan 0.000 0.431 202 W N 3.253 124.427 121.300 -0.211 0.000 2.736 202 W HA 0.258 4.924 4.660 0.010 0.000 0.335 202 W C -0.139 175.964 176.519 -0.693 0.000 1.059 202 W CA -1.087 55.981 57.345 -0.462 0.000 1.226 202 W CB 1.264 30.353 29.460 -0.619 0.000 1.416 202 W HN 0.538 nan 8.180 nan 0.000 0.505 203 E N 2.548 122.506 120.200 -0.403 0.000 2.283 203 E HA 0.457 4.813 4.350 0.009 0.000 0.278 203 E C -1.451 174.840 176.600 -0.516 0.000 1.027 203 E CA -0.149 56.033 56.400 -0.363 0.000 0.843 203 E CB 0.665 30.228 29.700 -0.228 0.000 1.062 203 E HN 0.216 nan 8.360 nan 0.000 0.401 204 F N 2.031 121.982 119.950 0.001 0.000 2.520 204 F HA 0.251 4.783 4.527 0.009 0.000 0.322 204 F C 0.143 175.927 175.800 -0.026 0.000 1.103 204 F CA -0.960 57.036 58.000 -0.006 0.000 0.926 204 F CB 1.881 40.916 39.000 0.057 0.000 1.154 204 F HN 0.454 nan 8.300 nan 0.000 0.453 205 E N 2.943 123.231 120.200 0.147 0.000 2.081 205 E HA 0.465 4.821 4.350 0.009 0.000 0.276 205 E C -1.586 175.048 176.600 0.057 0.000 0.950 205 E CA -0.464 55.965 56.400 0.048 0.000 0.776 205 E CB 1.258 30.953 29.700 -0.008 0.000 1.094 205 E HN 0.453 nan 8.360 nan 0.000 0.402 206 V N 4.619 124.564 119.914 0.052 0.000 2.370 206 V HA 0.292 4.417 4.120 0.009 0.000 0.279 206 V C -0.097 176.006 176.094 0.016 0.000 1.029 206 V CA -0.463 61.885 62.300 0.079 0.000 0.870 206 V CB 1.579 33.523 31.823 0.202 0.000 0.984 206 V HN 0.705 nan 8.190 nan 0.000 0.451 207 T N 4.552 119.097 114.554 -0.015 0.000 2.812 207 T HA 0.719 5.074 4.350 0.009 0.000 0.282 207 T C -0.048 174.575 174.700 -0.129 0.000 0.990 207 T CA -0.297 61.715 62.100 -0.145 0.000 0.960 207 T CB 1.610 70.350 68.868 -0.212 0.000 0.948 207 T HN 0.867 nan 8.240 nan 0.000 0.438 208 A N 3.150 125.871 122.820 -0.164 0.000 2.324 208 A HA 0.905 5.231 4.320 0.009 0.000 0.330 208 A C -1.183 176.155 177.584 -0.411 0.000 1.165 208 A CA -0.631 51.346 52.037 -0.100 0.000 0.813 208 A CB 0.529 19.513 19.000 -0.026 0.000 1.197 208 A HN 0.706 nan 8.150 nan 0.000 0.484 209 F N 0.891 120.908 119.950 0.111 0.000 2.547 209 F HA 0.521 5.054 4.527 0.009 0.000 0.316 209 F C -1.085 174.890 175.800 0.292 0.000 1.121 209 F CA -0.529 57.578 58.000 0.179 0.000 0.911 209 F CB 1.761 41.032 39.000 0.452 0.000 1.179 209 F HN 0.418 nan 8.300 nan 0.000 0.443 210 Y N 1.572 122.071 120.300 0.332 0.000 2.356 210 Y HA 0.485 5.040 4.550 0.009 0.000 0.334 210 Y C 0.672 176.684 175.900 0.187 0.000 0.958 210 Y CA -2.122 56.112 58.100 0.224 0.000 1.196 210 Y CB 1.320 39.870 38.460 0.151 0.000 1.137 210 Y HN 0.613 nan 8.280 nan 0.000 0.485 211 R N 2.018 122.706 120.500 0.314 0.000 3.333 211 R HA -0.219 4.127 4.340 0.009 0.000 0.256 211 R C 1.075 177.428 176.300 0.089 0.000 1.010 211 R CA 1.194 57.384 56.100 0.149 0.000 0.680 211 R CB -1.450 28.914 30.300 0.106 0.000 1.102 211 R HN 1.224 nan 8.270 nan 0.000 0.440 212 G N -0.966 107.899 108.800 0.107 0.000 2.234 212 G HA2 -0.420 3.546 3.960 0.009 0.000 0.260 212 G HA3 -0.420 3.546 3.960 0.009 0.000 0.260 212 G C 0.170 175.179 174.900 0.183 0.000 0.987 212 G CA 0.459 45.525 45.100 -0.056 0.000 0.625 212 G HN 0.591 nan 8.290 nan 0.000 0.532 213 R N 1.058 121.713 120.500 0.258 0.000 2.229 213 R HA 0.500 4.845 4.340 0.009 0.000 0.328 213 R C 0.391 176.837 176.300 0.243 0.000 1.009 213 R CA -0.497 55.745 56.100 0.237 0.000 0.864 213 R CB 0.507 30.896 30.300 0.149 0.000 1.085 213 R HN 0.382 nan 8.270 nan 0.000 0.453 214 Q N 3.403 123.324 119.800 0.201 0.000 2.289 214 Q HA 0.092 4.438 4.340 0.009 0.000 0.273 214 Q C 0.277 176.193 176.000 -0.140 0.000 1.029 214 Q CA -0.010 55.703 55.803 -0.150 0.000 0.896 214 Q CB 1.038 29.674 28.738 -0.171 0.000 1.182 214 Q HN 0.659 nan 8.270 nan 0.000 0.385 215 V N 2.090 121.856 119.914 -0.247 0.000 3.382 215 V HA 0.491 4.616 4.120 0.009 0.000 0.296 215 V C -0.592 175.465 176.094 -0.061 0.000 1.529 215 V CA -0.318 61.880 62.300 -0.168 0.000 1.048 215 V CB 0.177 31.819 31.823 -0.302 0.000 0.878 215 V HN 0.624 nan 8.190 nan 0.000 0.442 216 F N 0.839 120.600 119.950 -0.315 0.000 2.672 216 F HA 0.712 5.245 4.527 0.009 0.000 0.311 216 F C -1.338 174.326 175.800 -0.227 0.000 1.113 216 F CA -0.291 57.574 58.000 -0.225 0.000 0.996 216 F CB 1.739 40.614 39.000 -0.208 0.000 1.286 216 F HN 0.124 nan 8.300 nan 0.000 0.441 217 Q N 5.328 124.575 119.800 -0.921 0.000 2.364 217 Q HA 0.331 4.676 4.340 0.009 0.000 0.251 217 Q C -2.132 173.413 176.000 -0.759 0.000 0.927 217 Q CA -0.529 54.864 55.803 -0.683 0.000 0.924 217 Q CB 2.104 30.631 28.738 -0.351 0.000 1.419 217 Q HN 0.868 nan 8.270 nan 0.000 0.427 218 Q N 1.732 121.163 119.800 -0.614 0.000 2.416 218 Q HA 0.635 4.981 4.340 0.009 0.000 0.281 218 Q C -1.626 174.294 176.000 -0.132 0.000 1.067 218 Q CA -0.507 55.082 55.803 -0.357 0.000 0.809 218 Q CB 2.703 31.236 28.738 -0.342 0.000 1.418 218 Q HN 0.551 nan 8.270 nan 0.000 0.411 219 T N 3.175 117.680 114.554 -0.081 0.000 2.809 219 T HA 0.627 4.983 4.350 0.009 0.000 0.284 219 T C -0.978 173.704 174.700 -0.031 0.000 0.992 219 T CA -0.323 61.755 62.100 -0.038 0.000 0.957 219 T CB 0.396 69.225 68.868 -0.065 0.000 0.942 219 T HN 0.426 nan 8.240 nan 0.000 0.439 220 I N 1.797 122.374 120.570 0.012 0.000 2.582 220 I HA 0.525 4.701 4.170 0.009 0.000 0.292 220 I C 0.065 176.159 176.117 -0.037 0.000 1.066 220 I CA -0.624 60.647 61.300 -0.048 0.000 1.053 220 I CB 2.372 40.355 38.000 -0.028 0.000 1.241 220 I HN 0.489 nan 8.210 nan 0.000 0.421 221 S N 4.894 120.520 115.700 -0.123 0.000 2.577 221 S HA 0.508 4.984 4.470 0.009 0.000 0.294 221 S C -0.981 173.556 174.600 -0.105 0.000 1.161 221 S CA -0.405 57.734 58.200 -0.101 0.000 1.143 221 S CB 0.319 63.451 63.200 -0.114 0.000 0.991 221 S HN 0.778 nan 8.310 nan 0.000 0.475 222 C N 7.716 127.009 119.300 -0.011 0.000 2.379 222 C HA 0.717 5.183 4.460 0.009 0.000 0.323 222 C C -1.140 173.906 174.990 0.093 0.000 1.262 222 C CA -2.180 56.848 59.018 0.018 0.000 1.581 222 C CB 1.292 29.096 27.740 0.106 0.000 2.221 222 C HN 0.713 nan 8.230 nan 0.000 0.497 223 P HA -0.091 nan 4.420 nan 0.000 0.222 223 P C 0.473 177.830 177.300 0.095 0.000 1.147 223 P CA 1.570 64.712 63.100 0.070 0.000 0.790 223 P CB 0.183 31.907 31.700 0.040 0.000 0.780 224 E N -0.145 120.121 120.200 0.109 0.000 2.451 224 E HA 0.335 4.690 4.350 0.009 0.000 0.194 224 E C 1.008 177.693 176.600 0.142 0.000 1.027 224 E CA -0.060 56.380 56.400 0.067 0.000 0.914 224 E CB -0.018 29.695 29.700 0.022 0.000 1.054 224 E HN 0.174 nan 8.360 nan 0.000 0.461 225 G N 1.601 110.572 108.800 0.286 0.000 2.698 225 G HA2 -0.217 3.749 3.960 0.009 0.000 0.233 225 G HA3 -0.217 3.749 3.960 0.009 0.000 0.233 225 G C -0.509 174.598 174.900 0.346 0.000 1.352 225 G CA -0.110 45.252 45.100 0.437 0.000 0.879 225 G HN 0.198 nan 8.290 nan 0.000 0.567 226 L N -3.373 118.027 121.223 0.296 0.000 2.322 226 L HA 1.018 5.363 4.340 0.009 0.000 0.252 226 L C -0.048 176.899 176.870 0.129 0.000 1.055 226 L CA -1.537 53.445 54.840 0.237 0.000 0.849 226 L CB 1.701 43.924 42.059 0.273 0.000 1.446 226 L HN 0.849 nan 8.230 nan 0.000 0.416 227 R N 0.935 121.487 120.500 0.086 0.000 2.502 227 R HA 0.654 5.000 4.340 0.009 0.000 0.300 227 R C -1.487 174.807 176.300 -0.011 0.000 0.984 227 R CA -0.684 55.425 56.100 0.015 0.000 0.882 227 R CB 1.945 32.236 30.300 -0.015 0.000 1.180 227 R HN 0.611 nan 8.270 nan 0.000 0.444 228 L N 4.794 125.989 121.223 -0.047 0.000 2.325 228 L HA 0.310 4.655 4.340 0.009 0.000 0.284 228 L C 0.531 177.363 176.870 -0.064 0.000 1.089 228 L CA -0.617 54.190 54.840 -0.055 0.000 0.836 228 L CB 0.635 42.646 42.059 -0.080 0.000 1.184 228 L HN 0.365 nan 8.230 nan 0.000 0.444 229 V N 0.010 119.882 119.914 -0.070 0.000 3.177 229 V HA 0.878 5.004 4.120 0.009 0.000 0.319 229 V C 0.569 176.620 176.094 -0.071 0.000 1.125 229 V CA -0.251 62.006 62.300 -0.071 0.000 1.029 229 V CB 1.693 33.468 31.823 -0.079 0.000 1.119 229 V HN 0.704 nan 8.190 nan 0.000 0.452 230 G N -0.357 108.408 108.800 -0.057 0.000 3.979 230 G HA2 0.612 4.578 3.960 0.009 0.000 0.287 230 G HA3 0.612 4.578 3.960 0.009 0.000 0.287 230 G C 0.012 174.886 174.900 -0.043 0.000 1.011 230 G CA 0.587 45.659 45.100 -0.047 0.000 0.818 230 G HN 0.852 nan 8.290 nan 0.000 0.470 231 S N -0.947 114.724 115.700 -0.049 0.000 2.800 231 S HA 0.587 5.062 4.470 0.009 0.000 0.293 231 S C -0.165 174.406 174.600 -0.048 0.000 1.209 231 S CA -0.547 57.628 58.200 -0.042 0.000 0.884 231 S CB 1.789 64.969 63.200 -0.034 0.000 1.244 231 S HN 0.143 nan 8.310 nan 0.000 0.540 232 E N -0.303 119.871 120.200 -0.042 0.000 3.213 232 E HA -0.217 4.138 4.350 0.009 0.000 0.374 232 E C 0.172 176.744 176.600 -0.047 0.000 1.500 232 E CA 1.577 57.950 56.400 -0.045 0.000 1.497 232 E CB -1.410 28.256 29.700 -0.056 0.000 1.692 232 E HN 0.555 nan 8.360 nan 0.000 0.494 233 V N 1.440 121.266 119.914 -0.146 0.000 2.776 233 V HA 0.613 4.739 4.120 0.009 0.000 0.332 233 V C 0.572 176.602 176.094 -0.107 0.000 1.201 233 V CA 0.447 62.681 62.300 -0.109 0.000 1.401 233 V CB -0.090 31.670 31.823 -0.105 0.000 1.552 233 V HN 0.772 nan 8.190 nan 0.000 0.605 234 G N 1.271 110.012 108.800 -0.099 0.000 2.321 234 G HA2 0.202 4.168 3.960 0.009 0.000 0.339 234 G HA3 0.202 4.168 3.960 0.009 0.000 0.339 234 G C -1.122 173.725 174.900 -0.088 0.000 1.518 234 G CA -0.650 44.397 45.100 -0.088 0.000 0.994 234 G HN 0.545 nan 8.290 nan 0.000 0.668 235 D N -0.026 120.330 120.400 -0.073 0.000 2.548 235 D HA 0.165 4.811 4.640 0.009 0.000 0.231 235 D C 1.138 177.390 176.300 -0.080 0.000 1.142 235 D CA -0.305 53.654 54.000 -0.067 0.000 0.866 235 D CB 0.902 41.669 40.800 -0.057 0.000 1.190 235 D HN 0.369 nan 8.370 nan 0.000 0.469 236 R N 0.944 121.398 120.500 -0.075 0.000 2.317 236 R HA -0.012 4.334 4.340 0.009 0.000 0.208 236 R C 1.243 177.500 176.300 -0.071 0.000 0.914 236 R CA 0.666 56.718 56.100 -0.081 0.000 1.060 236 R CB -0.675 29.580 30.300 -0.075 0.000 1.015 236 R HN 0.787 nan 8.270 nan 0.000 0.498 237 T N -1.732 112.784 114.554 -0.064 0.000 3.400 237 T HA 0.136 4.492 4.350 0.009 0.000 0.254 237 T C 0.728 175.386 174.700 -0.070 0.000 1.153 237 T CA 0.216 62.280 62.100 -0.060 0.000 1.012 237 T CB -0.343 68.494 68.868 -0.052 0.000 0.994 237 T HN -0.026 nan 8.240 nan 0.000 0.555 238 L N 2.007 123.182 121.223 -0.080 0.000 2.362 238 L HA 0.578 4.923 4.340 0.009 0.000 0.271 238 L C -2.174 174.636 176.870 -0.099 0.000 1.002 238 L CA -2.667 52.119 54.840 -0.091 0.000 0.818 238 L CB 2.247 44.254 42.059 -0.087 0.000 1.298 238 L HN 0.018 nan 8.230 nan 0.000 0.420 239 P HA 0.441 nan 4.420 nan 0.000 0.279 239 P C -0.296 176.942 177.300 -0.103 0.000 1.252 239 P CA 0.014 63.035 63.100 -0.132 0.000 0.811 239 P CB 1.583 33.155 31.700 -0.213 0.000 1.035 240 G N 0.345 109.119 108.800 -0.043 0.000 2.719 240 G HA2 -0.143 3.823 3.960 0.009 0.000 0.686 240 G HA3 -0.143 3.823 3.960 0.009 0.000 0.686 240 G C -1.081 173.889 174.900 0.116 0.000 1.201 240 G CA -0.803 44.330 45.100 0.055 0.000 0.768 240 G HN 0.636 nan 8.290 nan 0.000 0.629 241 W N 4.340 125.659 121.300 0.032 0.000 2.446 241 W HA 0.443 5.109 4.660 0.009 0.000 0.316 241 W C -1.869 174.671 176.519 0.035 0.000 1.376 241 W CA -1.535 55.833 57.345 0.038 0.000 1.300 241 W CB 1.090 30.589 29.460 0.065 0.000 1.351 241 W HN 0.550 nan 8.180 nan 0.000 0.530 242 P HA 0.067 nan 4.420 nan 0.000 0.276 242 P C -0.883 176.336 177.300 -0.134 0.000 1.243 242 P CA 0.147 63.111 63.100 -0.226 0.000 0.768 242 P CB 1.567 33.091 31.700 -0.292 0.000 0.856 243 V N 4.423 124.353 119.914 0.027 0.000 2.378 243 V HA 0.224 4.349 4.120 0.009 0.000 0.288 243 V C 0.492 176.571 176.094 -0.025 0.000 1.016 243 V CA -0.290 62.081 62.300 0.119 0.000 0.840 243 V CB 1.500 33.458 31.823 0.224 0.000 0.994 243 V HN 0.473 nan 8.190 nan 0.000 0.431 244 T N 6.717 121.237 114.554 -0.057 0.000 2.729 244 T HA 0.474 4.830 4.350 0.009 0.000 0.296 244 T C 0.089 174.561 174.700 -0.381 0.000 0.928 244 T CA -0.231 61.778 62.100 -0.153 0.000 1.045 244 T CB 0.311 69.130 68.868 -0.081 0.000 0.902 244 T HN 0.349 nan 8.240 nan 0.000 0.500 245 L N 6.729 127.733 121.223 -0.365 0.000 2.410 245 L HA 0.260 4.606 4.340 0.009 0.000 0.273 245 L C -1.366 175.375 176.870 -0.215 0.000 1.152 245 L CA -1.858 52.706 54.840 -0.461 0.000 0.855 245 L CB 0.143 42.114 42.059 -0.147 0.000 1.129 245 L HN 0.369 nan 8.230 nan 0.000 0.463 246 P HA -0.063 nan 4.420 nan 0.000 0.269 246 P C -0.746 176.653 177.300 0.164 0.000 1.215 246 P CA -0.313 62.801 63.100 0.024 0.000 0.780 246 P CB 0.747 32.488 31.700 0.069 0.000 0.898 247 D N 3.080 123.543 120.400 0.106 0.000 2.425 247 D HA 0.008 4.654 4.640 0.009 0.000 0.247 247 D C -1.063 175.331 176.300 0.157 0.000 1.147 247 D CA -1.593 52.458 54.000 0.085 0.000 0.879 247 D CB 0.893 41.716 40.800 0.038 0.000 1.179 247 D HN 0.218 nan 8.370 nan 0.000 0.456 248 P HA -0.089 nan 4.420 nan 0.000 0.226 248 P C 1.203 178.579 177.300 0.127 0.000 1.146 248 P CA 0.622 63.819 63.100 0.163 0.000 0.773 248 P CB 0.088 31.763 31.700 -0.041 0.000 0.772 249 G N -0.037 108.810 108.800 0.078 0.000 2.448 249 G HA2 -0.177 3.789 3.960 0.009 0.000 0.218 249 G HA3 -0.177 3.789 3.960 0.009 0.000 0.218 249 G C 1.504 176.446 174.900 0.069 0.000 1.135 249 G CA 0.413 45.549 45.100 0.059 0.000 0.784 249 G HN 0.107 nan 8.290 nan 0.000 0.543 250 M N 0.959 120.609 119.600 0.083 0.000 2.159 250 M HA 0.029 4.515 4.480 0.009 0.000 0.263 250 M C 2.154 178.499 176.300 0.075 0.000 1.063 250 M CA 1.178 56.523 55.300 0.075 0.000 1.110 250 M CB -0.565 32.083 32.600 0.080 0.000 1.374 250 M HN 0.175 nan 8.290 nan 0.000 0.411 251 S N -0.936 114.823 115.700 0.099 0.000 2.554 251 S HA 0.352 4.827 4.470 0.009 0.000 0.227 251 S C 0.755 175.413 174.600 0.095 0.000 1.050 251 S CA -0.311 57.941 58.200 0.086 0.000 0.927 251 S CB 1.107 64.353 63.200 0.077 0.000 0.859 251 S HN 0.196 nan 8.310 nan 0.000 0.494 252 L N 1.975 123.270 121.223 0.119 0.000 2.375 252 L HA 0.384 4.729 4.340 0.009 0.000 0.268 252 L C 1.559 178.475 176.870 0.076 0.000 1.058 252 L CA -0.020 54.885 54.840 0.108 0.000 0.803 252 L CB 1.392 43.533 42.059 0.137 0.000 1.212 252 L HN 0.264 nan 8.230 nan 0.000 0.451 253 T N -4.313 110.280 114.554 0.064 0.000 2.978 253 T HA 0.021 4.377 4.350 0.009 0.000 0.248 253 T C 0.517 175.245 174.700 0.046 0.000 1.018 253 T CA -0.282 61.847 62.100 0.049 0.000 1.026 253 T CB 0.182 69.074 68.868 0.040 0.000 1.032 253 T HN 0.447 nan 8.240 nan 0.000 0.485 254 D N 2.023 122.454 120.400 0.052 0.000 2.382 254 D HA 0.089 4.735 4.640 0.009 0.000 0.259 254 D C 0.980 177.313 176.300 0.056 0.000 1.224 254 D CA -0.193 53.838 54.000 0.051 0.000 0.894 254 D CB 0.882 41.714 40.800 0.053 0.000 1.127 254 D HN 0.051 nan 8.370 nan 0.000 0.487 255 R N 2.967 123.496 120.500 0.048 0.000 2.148 255 R HA -0.042 4.303 4.340 0.009 0.000 0.227 255 R C 1.881 178.218 176.300 0.062 0.000 1.103 255 R CA 0.883 57.010 56.100 0.045 0.000 0.983 255 R CB -0.639 29.681 30.300 0.033 0.000 0.874 255 R HN 0.539 nan 8.270 nan 0.000 0.451 256 G N 0.467 109.318 108.800 0.086 0.000 2.404 256 G HA2 -0.155 3.810 3.960 0.009 0.000 0.214 256 G HA3 -0.155 3.810 3.960 0.009 0.000 0.214 256 G C 1.543 176.574 174.900 0.219 0.000 1.189 256 G CA 0.500 45.687 45.100 0.145 0.000 0.789 256 G HN 0.126 nan 8.290 nan 0.000 0.533 257 V N 1.310 121.316 119.914 0.153 0.000 2.332 257 V HA -0.240 3.886 4.120 0.009 0.000 0.248 257 V C 2.915 179.087 176.094 0.129 0.000 1.055 257 V CA 2.057 64.445 62.300 0.146 0.000 1.038 257 V CB -0.457 31.417 31.823 0.085 0.000 0.651 257 V HN 0.366 nan 8.190 nan 0.000 0.450 258 M N -0.459 119.190 119.600 0.081 0.000 2.202 258 M HA -0.194 4.292 4.480 0.009 0.000 0.262 258 M C 2.482 178.784 176.300 0.004 0.000 1.063 258 M CA 2.029 57.346 55.300 0.029 0.000 1.097 258 M CB -0.505 32.109 32.600 0.024 0.000 1.382 258 M HN 0.434 nan 8.290 nan 0.000 0.413 259 S N -0.295 115.426 115.700 0.035 0.000 2.348 259 S HA -0.153 4.323 4.470 0.009 0.000 0.221 259 S C 1.753 176.345 174.600 -0.014 0.000 1.033 259 S CA 1.297 59.473 58.200 -0.041 0.000 1.010 259 S CB -0.275 62.895 63.200 -0.051 0.000 0.891 259 S HN 0.445 nan 8.310 nan 0.000 0.442 260 Y N 1.233 121.580 120.300 0.079 0.000 2.145 260 Y HA -0.092 4.464 4.550 0.009 0.000 0.286 260 Y C 2.599 178.528 175.900 0.048 0.000 1.145 260 Y CA 1.394 59.561 58.100 0.112 0.000 1.148 260 Y CB -0.760 37.736 38.460 0.060 0.000 0.981 260 Y HN 0.093 nan 8.280 nan 0.000 0.507 261 V N 0.389 120.365 119.914 0.103 0.000 2.287 261 V HA -0.341 3.785 4.120 0.009 0.000 0.248 261 V C 2.344 178.376 176.094 -0.104 0.000 1.053 261 V CA 1.967 64.212 62.300 -0.092 0.000 1.027 261 V CB -0.537 31.080 31.823 -0.344 0.000 0.646 261 V HN 0.385 nan 8.190 nan 0.000 0.447 262 R N -0.844 119.587 120.500 -0.115 0.000 2.103 262 R HA -0.216 4.129 4.340 0.009 0.000 0.242 262 R C 2.162 178.391 176.300 -0.118 0.000 1.142 262 R CA 2.123 58.136 56.100 -0.145 0.000 0.960 262 R CB -0.635 29.544 30.300 -0.203 0.000 0.858 262 R HN 0.654 nan 8.270 nan 0.000 0.439 263 H N -0.297 118.747 119.070 -0.043 0.000 2.326 263 H HA -0.075 4.486 4.556 0.009 0.000 0.301 263 H C 2.253 177.585 175.328 0.007 0.000 1.081 263 H CA 1.513 57.545 56.048 -0.026 0.000 1.334 263 H CB 0.044 29.779 29.762 -0.046 0.000 1.385 263 H HN -0.087 nan 8.280 nan 0.000 0.504 264 V N 0.905 120.912 119.914 0.155 0.000 2.287 264 V HA -0.278 3.848 4.120 0.009 0.000 0.248 264 V C 2.382 178.517 176.094 0.068 0.000 1.053 264 V CA 1.781 64.149 62.300 0.113 0.000 1.027 264 V CB -0.566 31.317 31.823 0.102 0.000 0.646 264 V HN 0.386 nan 8.190 nan 0.000 0.447 265 L N 0.804 122.037 121.223 0.018 0.000 2.131 265 L HA -0.153 4.193 4.340 0.009 0.000 0.210 265 L C 2.585 179.459 176.870 0.006 0.000 1.092 265 L CA 1.812 56.651 54.840 -0.002 0.000 0.759 265 L CB -0.672 41.363 42.059 -0.041 0.000 0.903 265 L HN 0.581 nan 8.230 nan 0.000 0.435 266 S N -1.911 113.800 115.700 0.019 0.000 2.461 266 S HA -0.106 4.370 4.470 0.009 0.000 0.228 266 S C 1.724 176.362 174.600 0.064 0.000 1.005 266 S CA 0.467 58.684 58.200 0.027 0.000 0.942 266 S CB -0.671 62.544 63.200 0.025 0.000 0.776 266 S HN 0.432 nan 8.310 nan 0.000 0.514 267 C N 1.361 120.716 119.300 0.092 0.000 2.576 267 C HA 0.411 4.876 4.460 0.009 0.000 0.267 267 C C 2.209 177.224 174.990 0.041 0.000 1.364 267 C CA -0.400 58.703 59.018 0.140 0.000 1.723 267 C CB -1.815 26.023 27.740 0.164 0.000 1.778 267 C HN 0.581 nan 8.230 nan 0.000 0.572 268 L N 0.965 122.190 121.223 0.004 0.000 2.201 268 L HA 0.069 4.414 4.340 0.009 0.000 0.212 268 L C 2.220 179.031 176.870 -0.099 0.000 1.105 268 L CA 1.173 55.989 54.840 -0.039 0.000 0.775 268 L CB -0.975 41.068 42.059 -0.027 0.000 0.913 268 L HN 0.595 nan 8.230 nan 0.000 0.440 269 G N 0.334 109.071 108.800 -0.105 0.000 2.685 269 G HA2 -0.431 3.535 3.960 0.009 0.000 0.329 269 G HA3 -0.431 3.535 3.960 0.009 0.000 0.329 269 G C 0.971 175.805 174.900 -0.110 0.000 1.271 269 G CA 0.286 45.302 45.100 -0.140 0.000 1.003 269 G HN 0.415 nan 8.290 nan 0.000 0.549 270 G N 0.551 109.279 108.800 -0.120 0.000 2.535 270 G HA2 0.430 4.396 3.960 0.009 0.000 0.218 270 G HA3 0.430 4.396 3.960 0.009 0.000 0.218 270 G C 1.712 176.566 174.900 -0.077 0.000 1.122 270 G CA 1.645 46.691 45.100 -0.091 0.000 0.769 270 G HN 2.623 nan 8.290 nan 0.000 0.549 271 G N -0.937 107.814 108.800 -0.081 0.000 2.615 271 G HA2 -0.167 3.799 3.960 0.009 0.000 0.218 271 G HA3 -0.167 3.799 3.960 0.009 0.000 0.218 271 G C -0.530 174.332 174.900 -0.063 0.000 1.339 271 G CA -0.235 44.825 45.100 -0.068 0.000 0.884 271 G HN 0.736 nan 8.290 nan 0.000 0.559 272 L N 1.060 122.236 121.223 -0.079 0.000 2.295 272 L HA 0.676 5.022 4.340 0.009 0.000 0.281 272 L C 0.881 177.702 176.870 -0.082 0.000 1.018 272 L CA -0.299 54.474 54.840 -0.112 0.000 0.841 272 L CB 0.640 42.560 42.059 -0.231 0.000 1.218 272 L HN 1.339 nan 8.230 nan 0.000 0.424 273 A N 5.256 128.090 122.820 0.024 0.000 2.327 273 A HA 0.617 4.943 4.320 0.009 0.000 0.283 273 A C -1.018 176.685 177.584 0.199 0.000 1.127 273 A CA -0.376 51.761 52.037 0.166 0.000 0.810 273 A CB 1.117 20.301 19.000 0.306 0.000 1.066 273 A HN 0.624 nan 8.150 nan 0.000 0.492 274 L N 2.598 123.968 121.223 0.244 0.000 2.464 274 L HA 0.865 5.211 4.340 0.009 0.000 0.266 274 L C -1.332 175.744 176.870 0.343 0.000 0.965 274 L CA -0.049 54.842 54.840 0.084 0.000 0.833 274 L CB 1.586 43.508 42.059 -0.228 0.000 1.296 274 L HN 1.023 nan 8.230 nan 0.000 0.405 275 W N 3.486 124.854 121.300 0.113 0.000 3.057 275 W HA 0.614 5.280 4.660 0.011 0.000 0.328 275 W C -1.895 174.796 176.519 0.287 0.000 1.232 275 W CA -0.971 56.514 57.345 0.233 0.000 1.187 275 W CB 0.722 30.291 29.460 0.183 0.000 1.417 275 W HN 0.762 nan 8.180 nan 0.000 0.569 276 R N 2.103 122.839 120.500 0.393 0.000 2.540 276 R HA 0.831 5.177 4.340 0.009 0.000 0.287 276 R C -1.242 175.242 176.300 0.307 0.000 0.980 276 R CA -0.419 55.755 56.100 0.125 0.000 0.966 276 R CB 1.553 31.680 30.300 -0.288 0.000 1.106 276 R HN 1.039 nan 8.270 nan 0.000 0.480 277 A N 2.796 125.806 122.820 0.316 0.000 2.509 277 A HA 0.543 4.869 4.320 0.009 0.000 0.282 277 A C 0.027 177.814 177.584 0.339 0.000 1.054 277 A CA 0.064 52.321 52.037 0.367 0.000 0.820 277 A CB 0.904 20.185 19.000 0.469 0.000 1.333 277 A HN 1.118 nan 8.150 nan 0.000 0.409 278 G N 1.492 110.396 108.800 0.173 0.000 2.509 278 G HA2 -0.226 3.740 3.960 0.009 0.000 0.259 278 G HA3 -0.226 3.740 3.960 0.009 0.000 0.259 278 G C 0.518 175.474 174.900 0.092 0.000 1.169 278 G CA 0.441 45.638 45.100 0.163 0.000 0.953 278 G HN 0.908 nan 8.290 nan 0.000 0.563 279 Q N -0.234 119.657 119.800 0.151 0.000 2.360 279 Q HA 0.207 4.552 4.340 0.009 0.000 0.202 279 Q C 0.024 175.924 176.000 -0.167 0.000 0.915 279 Q CA 0.477 56.280 55.803 0.000 0.000 0.943 279 Q CB 0.494 29.232 28.738 0.000 0.000 1.064 279 Q HN 0.445 nan 8.270 nan 0.000 0.511 280 W N 0.002 121.202 121.300 -0.166 0.000 2.719 280 W HA 0.469 5.138 4.660 0.014 0.000 0.352 280 W C -0.525 175.678 176.519 -0.527 0.000 1.085 280 W CA -0.693 56.401 57.345 -0.419 0.000 1.187 280 W CB 0.821 29.795 29.460 -0.811 0.000 1.417 280 W HN -0.160 nan 8.180 nan 0.000 0.557 281 L N 1.897 122.936 121.223 -0.306 0.000 2.307 281 L HA 0.533 4.879 4.340 0.009 0.000 0.284 281 L C -1.314 175.161 176.870 -0.658 0.000 1.023 281 L CA -0.768 53.902 54.840 -0.284 0.000 0.810 281 L CB 0.434 42.496 42.059 0.006 0.000 1.231 281 L HN 0.398 nan 8.230 nan 0.000 0.423 282 W N 3.794 124.799 121.300 -0.492 0.000 2.706 282 W HA 0.829 5.490 4.660 0.002 0.000 0.346 282 W C -0.378 175.669 176.519 -0.786 0.000 1.071 282 W CA -0.625 56.261 57.345 -0.766 0.000 1.206 282 W CB 1.805 30.481 29.460 -1.308 0.000 1.413 282 W HN 0.662 nan 8.180 nan 0.000 0.542 283 A N 1.834 124.465 122.820 -0.315 0.000 2.475 283 A HA 0.811 5.137 4.320 0.009 0.000 0.301 283 A C -1.487 176.072 177.584 -0.042 0.000 1.059 283 A CA -0.748 51.182 52.037 -0.179 0.000 0.710 283 A CB 2.235 21.162 19.000 -0.123 0.000 1.288 283 A HN 0.639 nan 8.150 nan 0.000 0.408 284 Q N 0.804 120.644 119.800 0.067 0.000 2.353 284 Q HA 0.419 4.765 4.340 0.009 0.000 0.275 284 Q C -1.425 174.617 176.000 0.070 0.000 1.029 284 Q CA -0.740 55.133 55.803 0.116 0.000 0.848 284 Q CB 1.919 30.800 28.738 0.238 0.000 1.390 284 Q HN 0.765 nan 8.270 nan 0.000 0.401 285 R N 4.636 125.164 120.500 0.046 0.000 2.229 285 R HA 0.305 4.650 4.340 0.009 0.000 0.332 285 R C -0.151 176.140 176.300 -0.014 0.000 0.989 285 R CA -0.021 56.082 56.100 0.005 0.000 0.842 285 R CB 0.382 30.684 30.300 0.003 0.000 1.119 285 R HN 0.789 nan 8.270 nan 0.000 0.456 286 L N 2.915 124.115 121.223 -0.039 0.000 2.607 286 L HA 0.302 4.648 4.340 0.009 0.000 0.228 286 L C 1.239 178.026 176.870 -0.138 0.000 1.123 286 L CA -0.027 54.774 54.840 -0.066 0.000 0.890 286 L CB 0.514 42.540 42.059 -0.055 0.000 1.103 286 L HN 0.633 nan 8.230 nan 0.000 0.468 287 G N -1.693 107.008 108.800 -0.165 0.000 3.008 287 G HA2 0.238 4.203 3.960 0.009 0.000 0.181 287 G HA3 0.238 4.203 3.960 0.009 0.000 0.181 287 G C 0.216 174.924 174.900 -0.319 0.000 1.309 287 G CA -0.287 44.625 45.100 -0.313 0.000 1.009 287 G HN 0.092 nan 8.290 nan 0.000 0.584 288 H N -1.542 117.499 119.070 -0.049 0.000 2.551 288 H HA 0.215 4.776 4.556 0.009 0.000 0.271 288 H C 0.208 175.474 175.328 -0.103 0.000 0.984 288 H CA -0.444 55.559 56.048 -0.076 0.000 1.164 288 H CB -0.057 29.683 29.762 -0.037 0.000 1.437 288 H HN 0.081 nan 8.280 nan 0.000 0.550 289 C N 3.532 122.842 119.300 0.017 0.000 2.325 289 C HA 0.164 4.630 4.460 0.009 0.000 0.347 289 C C 0.870 175.864 174.990 0.005 0.000 1.263 289 C CA -0.663 58.380 59.018 0.042 0.000 1.806 289 C CB -0.461 27.333 27.740 0.090 0.000 2.405 289 C HN 0.460 nan 8.230 nan 0.000 0.537 290 H N 2.187 121.320 119.070 0.105 0.000 2.897 290 H HA 0.183 4.744 4.556 0.009 0.000 0.347 290 H C 0.215 175.546 175.328 0.005 0.000 1.068 290 H CA 0.839 56.904 56.048 0.029 0.000 1.426 290 H CB 0.756 30.591 29.762 0.122 0.000 1.410 290 H HN 0.591 nan 8.280 nan 0.000 0.597 291 T N 4.441 118.961 114.554 -0.055 0.000 2.881 291 T HA 0.356 4.711 4.350 0.009 0.000 0.290 291 T C -0.860 173.772 174.700 -0.113 0.000 1.000 291 T CA -0.658 61.485 62.100 0.071 0.000 0.978 291 T CB 0.700 69.675 68.868 0.179 0.000 0.997 291 T HN 0.304 nan 8.240 nan 0.000 0.443 292 Y N 2.136 122.733 120.300 0.495 0.000 2.468 292 Y HA 0.750 5.305 4.550 0.008 0.000 0.342 292 Y C -0.057 176.161 175.900 0.529 0.000 1.021 292 Y CA -1.124 57.238 58.100 0.438 0.000 1.079 292 Y CB 1.440 40.139 38.460 0.399 0.000 1.226 292 Y HN 0.676 nan 8.280 nan 0.000 0.460 293 W N 0.416 121.827 121.300 0.184 0.000 2.975 293 W HA 0.943 5.605 4.660 0.003 0.000 0.342 293 W C -1.848 174.421 176.519 -0.416 0.000 1.168 293 W CA -1.838 55.431 57.345 -0.126 0.000 1.141 293 W CB 1.395 30.688 29.460 -0.280 0.000 1.445 293 W HN 0.784 nan 8.180 nan 0.000 0.560 294 A N 1.136 123.844 122.820 -0.186 0.000 2.577 294 A HA 0.561 4.886 4.320 0.009 0.000 0.297 294 A C -1.958 175.695 177.584 0.114 0.000 1.060 294 A CA -0.676 51.177 52.037 -0.307 0.000 0.697 294 A CB 1.383 19.979 19.000 -0.674 0.000 1.281 294 A HN 0.511 nan 8.150 nan 0.000 0.402 295 V N 1.702 121.715 119.914 0.164 0.000 2.432 295 V HA 0.703 4.828 4.120 0.009 0.000 0.275 295 V C 0.601 176.760 176.094 0.109 0.000 1.043 295 V CA 0.489 62.914 62.300 0.209 0.000 0.925 295 V CB 1.036 33.039 31.823 0.301 0.000 0.985 295 V HN 1.099 nan 8.190 nan 0.000 0.466 296 S N 3.081 118.859 115.700 0.131 0.000 2.973 296 S HA 0.520 4.996 4.470 0.009 0.000 0.317 296 S C -0.821 173.778 174.600 -0.003 0.000 1.196 296 S CA -0.753 57.465 58.200 0.030 0.000 0.894 296 S CB 1.450 64.607 63.200 -0.071 0.000 1.292 296 S HN 0.706 nan 8.310 nan 0.000 0.614 297 E N 1.300 121.477 120.200 -0.038 0.000 2.376 297 E HA 0.235 4.590 4.350 0.009 0.000 0.254 297 E C 0.841 177.488 176.600 0.078 0.000 1.213 297 E CA -0.457 55.909 56.400 -0.057 0.000 0.945 297 E CB 0.216 29.884 29.700 -0.054 0.000 1.057 297 E HN 0.588 nan 8.360 nan 0.000 0.479 298 E N -0.134 120.086 120.200 0.034 0.000 2.160 298 E HA -0.151 4.205 4.350 0.009 0.000 0.195 298 E C 0.465 177.269 176.600 0.340 0.000 0.991 298 E CA 0.768 57.255 56.400 0.145 0.000 0.810 298 E CB 0.021 29.790 29.700 0.116 0.000 0.742 298 E HN 0.102 nan 8.360 nan 0.000 0.466 299 L N 1.417 122.771 121.223 0.217 0.000 2.294 299 L HA 0.266 4.611 4.340 0.009 0.000 0.283 299 L C -0.507 176.294 176.870 -0.115 0.000 1.015 299 L CA -0.328 54.622 54.840 0.183 0.000 0.831 299 L CB 1.124 43.270 42.059 0.144 0.000 1.217 299 L HN -0.079 nan 8.230 nan 0.000 0.420 300 L N 7.900 128.715 121.223 -0.680 0.000 2.540 300 L HA 0.248 4.594 4.340 0.009 0.000 0.276 300 L C -1.891 174.719 176.870 -0.433 0.000 1.212 300 L CA -0.958 53.225 54.840 -1.095 0.000 0.893 300 L CB 0.777 41.358 42.059 -2.463 0.000 1.138 300 L HN 0.563 nan 8.230 nan 0.000 0.491 301 P HA 0.177 nan 4.420 nan 0.000 0.293 301 P C -1.194 176.081 177.300 -0.041 0.000 1.291 301 P CA -0.740 62.305 63.100 -0.092 0.000 0.867 301 P CB 1.091 32.732 31.700 -0.099 0.000 1.074 302 N N 0.996 119.703 118.700 0.012 0.000 3.259 302 N HA 0.066 4.811 4.740 0.009 0.000 0.308 302 N C -0.114 175.399 175.510 0.005 0.000 1.334 302 N CA 0.204 53.268 53.050 0.024 0.000 1.202 302 N CB -0.286 38.203 38.487 0.004 0.000 1.485 302 N HN 0.329 nan 8.380 nan 0.000 0.549 303 S N -1.322 114.375 115.700 -0.004 0.000 2.464 303 S HA 0.295 4.770 4.470 0.009 0.000 0.313 303 S C 0.929 175.578 174.600 0.082 0.000 1.078 303 S CA -0.961 57.234 58.200 -0.009 0.000 1.096 303 S CB 0.714 63.840 63.200 -0.124 0.000 1.032 303 S HN 0.290 nan 8.310 nan 0.000 0.498 304 G N 2.054 110.918 108.800 0.107 0.000 2.513 304 G HA2 0.032 3.998 3.960 0.009 0.000 0.290 304 G HA3 0.032 3.998 3.960 0.009 0.000 0.290 304 G C 0.340 175.373 174.900 0.223 0.000 0.708 304 G CA 0.047 45.232 45.100 0.143 0.000 2.012 304 G HN 0.890 nan 8.290 nan 0.000 0.493 305 H N 0.558 119.648 119.070 0.034 0.000 3.046 305 H HA 0.358 4.920 4.556 0.010 0.000 0.262 305 H C 1.487 176.773 175.328 -0.070 0.000 1.044 305 H CA 0.610 56.642 56.048 -0.026 0.000 1.209 305 H CB 0.884 30.614 29.762 -0.053 0.000 1.507 305 H HN 0.949 nan 8.280 nan 0.000 0.507 306 G N 0.982 109.822 108.800 0.065 0.000 2.746 306 G HA2 -0.168 3.798 3.960 0.009 0.000 0.685 306 G HA3 -0.168 3.798 3.960 0.009 0.000 0.685 306 G C -2.572 172.000 174.900 -0.548 0.000 1.350 306 G CA -0.584 44.451 45.100 -0.107 0.000 0.837 306 G HN 0.162 nan 8.290 nan 0.000 0.564 307 P HA 0.343 nan 4.420 nan 0.000 0.276 307 P C -0.101 176.691 177.300 -0.846 0.000 1.252 307 P CA -0.229 62.111 63.100 -1.266 0.000 0.802 307 P CB 0.935 32.071 31.700 -0.940 0.000 1.035 308 D N -0.609 119.144 120.400 -1.078 0.000 2.317 308 D HA 0.158 4.803 4.640 0.009 0.000 0.211 308 D C 1.209 176.909 176.300 -1.000 0.000 0.966 308 D CA 1.173 54.568 54.000 -1.009 0.000 0.876 308 D CB 0.117 40.125 40.800 -1.320 0.000 0.927 308 D HN 0.670 nan 8.370 nan 0.000 0.519 309 G N -0.256 107.869 108.800 -1.126 0.000 2.317 309 G HA2 0.189 4.155 3.960 0.009 0.000 0.293 309 G HA3 0.189 4.155 3.960 0.009 0.000 0.293 309 G C -1.781 172.979 174.900 -0.234 0.000 1.287 309 G CA -0.803 43.993 45.100 -0.506 0.000 0.850 309 G HN 0.007 nan 8.290 nan 0.000 0.515 310 E N -0.455 119.839 120.200 0.156 0.000 2.199 310 E HA 0.576 4.932 4.350 0.009 0.000 0.269 310 E C -0.500 176.301 176.600 0.335 0.000 0.899 310 E CA -0.741 55.751 56.400 0.154 0.000 0.772 310 E CB 2.150 31.863 29.700 0.021 0.000 1.155 310 E HN 0.345 nan 8.360 nan 0.000 0.408 311 V N 6.679 126.789 119.914 0.326 0.000 2.479 311 V HA 0.145 4.271 4.120 0.009 0.000 0.281 311 V C -1.755 174.427 176.094 0.146 0.000 1.031 311 V CA -1.023 61.430 62.300 0.256 0.000 1.038 311 V CB 0.375 32.329 31.823 0.219 0.000 0.981 311 V HN 0.703 nan 8.190 nan 0.000 0.478 312 P HA 0.103 nan 4.420 nan 0.000 0.269 312 P C 0.081 177.428 177.300 0.078 0.000 1.215 312 P CA -0.253 62.910 63.100 0.105 0.000 0.780 312 P CB 1.390 33.152 31.700 0.104 0.000 0.898 313 K N 1.225 121.662 120.400 0.063 0.000 2.287 313 K HA 0.005 4.330 4.320 0.009 0.000 0.199 313 K C 1.071 177.694 176.600 0.037 0.000 1.061 313 K CA 0.375 56.686 56.287 0.039 0.000 0.976 313 K CB 0.113 32.624 32.500 0.019 0.000 0.898 313 K HN 0.203 nan 8.250 nan 0.000 0.492 314 D N 0.962 121.387 120.400 0.042 0.000 2.137 314 D HA -0.048 4.597 4.640 0.009 0.000 0.202 314 D C 0.407 176.727 176.300 0.034 0.000 0.970 314 D CA 1.078 55.098 54.000 0.032 0.000 0.837 314 D CB 0.442 41.260 40.800 0.031 0.000 0.981 314 D HN 0.101 nan 8.370 nan 0.000 0.475 315 K N 0.693 121.119 120.400 0.044 0.000 2.400 315 K HA 0.121 4.446 4.320 0.009 0.000 0.246 315 K C -0.389 176.254 176.600 0.071 0.000 0.995 315 K CA -0.796 55.516 56.287 0.041 0.000 0.840 315 K CB 2.208 34.718 32.500 0.016 0.000 1.293 315 K HN -0.210 nan 8.250 nan 0.000 0.445 316 E N 0.798 121.045 120.200 0.078 0.000 2.392 316 E HA 0.302 4.658 4.350 0.009 0.000 0.259 316 E C -0.428 176.264 176.600 0.153 0.000 1.108 316 E CA -0.604 55.863 56.400 0.112 0.000 0.916 316 E CB 1.109 30.858 29.700 0.083 0.000 0.989 316 E HN 0.634 nan 8.360 nan 0.000 0.432 317 G N -0.377 108.547 108.800 0.207 0.000 2.638 317 G HA2 0.527 4.493 3.960 0.009 0.000 0.302 317 G HA3 0.527 4.493 3.960 0.009 0.000 0.302 317 G C -0.447 174.491 174.900 0.064 0.000 1.365 317 G CA -0.541 44.679 45.100 0.201 0.000 0.987 317 G HN 0.558 nan 8.290 nan 0.000 0.495 318 G N -0.579 108.088 108.800 -0.221 0.000 2.380 318 G HA2 0.487 4.452 3.960 0.009 0.000 0.262 318 G HA3 0.487 4.452 3.960 0.009 0.000 0.262 318 G C 0.914 175.623 174.900 -0.318 0.000 1.243 318 G CA 0.346 45.039 45.100 -0.678 0.000 0.865 318 G HN 1.436 nan 8.290 nan 0.000 0.513 319 V N 0.437 120.100 119.914 -0.418 0.000 3.604 319 V HA 0.579 4.705 4.120 0.009 0.000 0.277 319 V C 0.034 175.961 176.094 -0.278 0.000 1.399 319 V CA -0.164 61.646 62.300 -0.817 0.000 1.034 319 V CB -0.466 30.672 31.823 -1.142 0.000 0.824 319 V HN 0.504 nan 8.190 nan 0.000 0.439 320 F N 1.081 120.867 119.950 -0.274 0.000 2.604 320 F HA 0.686 5.221 4.527 0.012 0.000 0.316 320 F C -1.747 173.662 175.800 -0.652 0.000 1.136 320 F CA -0.797 57.023 58.000 -0.300 0.000 0.989 320 F CB 1.855 40.759 39.000 -0.160 0.000 1.258 320 F HN -0.019 nan 8.300 nan 0.000 0.451 321 D N 5.454 124.929 120.400 -1.542 0.000 2.349 321 D HA 0.191 4.837 4.640 0.009 0.000 0.232 321 D C 0.579 176.225 176.300 -1.090 0.000 1.071 321 D CA -0.261 52.752 54.000 -1.644 0.000 0.832 321 D CB 1.747 41.558 40.800 -1.648 0.000 1.086 321 D HN 0.652 nan 8.370 nan 0.000 0.504 322 L N 4.598 125.491 121.223 -0.550 0.000 2.141 322 L HA 0.118 4.463 4.340 0.009 0.000 0.209 322 L C 1.975 178.829 176.870 -0.026 0.000 1.094 322 L CA 2.096 56.903 54.840 -0.056 0.000 0.763 322 L CB -0.594 41.552 42.059 0.144 0.000 0.908 322 L HN 0.569 nan 8.230 nan 0.000 0.437 323 G N -0.019 108.682 108.800 -0.165 0.000 2.545 323 G HA2 -0.246 3.720 3.960 0.009 0.000 0.217 323 G HA3 -0.246 3.720 3.960 0.009 0.000 0.217 323 G C -0.524 174.338 174.900 -0.064 0.000 1.218 323 G CA 1.009 46.061 45.100 -0.081 0.000 0.787 323 G HN 0.369 nan 8.290 nan 0.000 0.571 324 P HA -0.103 nan 4.420 nan 0.000 0.218 324 P C 1.561 178.831 177.300 -0.050 0.000 1.148 324 P CA 0.679 63.715 63.100 -0.106 0.000 0.822 324 P CB -0.125 31.475 31.700 -0.167 0.000 0.784 325 F N 0.075 119.925 119.950 -0.166 0.000 2.134 325 F HA -0.170 4.361 4.527 0.008 0.000 0.299 325 F C 1.969 177.785 175.800 0.027 0.000 1.097 325 F CA 1.534 59.518 58.000 -0.026 0.000 1.264 325 F CB -0.628 38.434 39.000 0.104 0.000 1.001 325 F HN -0.222 nan 8.300 nan 0.000 0.479 326 I N -0.779 119.849 120.570 0.096 0.000 2.353 326 I HA -0.238 3.938 4.170 0.009 0.000 0.248 326 I C 2.230 178.307 176.117 -0.066 0.000 1.119 326 I CA 0.813 62.119 61.300 0.010 0.000 1.417 326 I CB -0.476 37.604 38.000 0.133 0.000 1.078 326 I HN -0.012 nan 8.210 nan 0.000 0.421 327 V N 1.064 120.951 119.914 -0.045 0.000 2.332 327 V HA -0.316 3.810 4.120 0.009 0.000 0.248 327 V C 1.908 177.962 176.094 -0.066 0.000 1.055 327 V CA 2.139 64.413 62.300 -0.042 0.000 1.038 327 V CB -0.685 31.119 31.823 -0.032 0.000 0.651 327 V HN 0.408 nan 8.190 nan 0.000 0.450 328 D N -0.486 119.845 120.400 -0.116 0.000 2.183 328 D HA -0.081 4.564 4.640 0.009 0.000 0.203 328 D C 1.833 178.052 176.300 -0.134 0.000 0.969 328 D CA 0.632 54.559 54.000 -0.122 0.000 0.842 328 D CB -0.253 40.455 40.800 -0.153 0.000 0.957 328 D HN 0.344 nan 8.370 nan 0.000 0.484 329 L N 0.651 121.717 121.223 -0.262 0.000 2.017 329 L HA -0.058 4.288 4.340 0.009 0.000 0.208 329 L C 1.940 178.812 176.870 0.004 0.000 1.073 329 L CA 1.407 56.136 54.840 -0.186 0.000 0.745 329 L CB -0.473 41.380 42.059 -0.345 0.000 0.894 329 L HN -0.010 nan 8.230 nan 0.000 0.432 330 I N -0.481 120.073 120.570 -0.027 0.000 2.179 330 I HA -0.321 3.854 4.170 0.009 0.000 0.242 330 I C 2.407 178.531 176.117 0.012 0.000 1.088 330 I CA 1.837 63.135 61.300 -0.003 0.000 1.357 330 I CB -0.792 37.203 38.000 -0.008 0.000 1.051 330 I HN 0.501 nan 8.210 nan 0.000 0.409 331 T N -1.241 113.326 114.554 0.023 0.000 2.915 331 T HA -0.196 4.159 4.350 0.009 0.000 0.269 331 T C 1.776 176.526 174.700 0.083 0.000 1.071 331 T CA 0.689 62.810 62.100 0.034 0.000 1.132 331 T CB -0.638 68.248 68.868 0.029 0.000 0.878 331 T HN 0.293 nan 8.240 nan 0.000 0.479 332 F N 3.648 123.560 119.950 -0.064 0.000 2.186 332 F HA -0.035 4.498 4.527 0.010 0.000 0.299 332 F C 2.497 178.273 175.800 -0.039 0.000 1.090 332 F CA 1.676 59.644 58.000 -0.053 0.000 1.307 332 F CB -0.961 37.997 39.000 -0.070 0.000 1.019 332 F HN 0.372 nan 8.300 nan 0.000 0.489 333 T N -2.546 111.917 114.554 -0.151 0.000 2.962 333 T HA -0.124 4.232 4.350 0.009 0.000 0.270 333 T C 1.489 176.086 174.700 -0.172 0.000 1.088 333 T CA 1.411 63.369 62.100 -0.237 0.000 1.127 333 T CB -0.567 68.236 68.868 -0.110 0.000 0.883 333 T HN 0.492 nan 8.240 nan 0.000 0.493 334 E N 0.909 121.049 120.200 -0.099 0.000 2.478 334 E HA 0.326 4.682 4.350 0.009 0.000 0.194 334 E C 1.439 177.998 176.600 -0.067 0.000 1.045 334 E CA 0.204 56.564 56.400 -0.067 0.000 0.868 334 E CB 0.017 29.699 29.700 -0.031 0.000 0.885 334 E HN 0.689 nan 8.360 nan 0.000 0.505 335 G N 1.622 110.367 108.800 -0.090 0.000 2.154 335 G HA2 -0.287 3.679 3.960 0.009 0.000 0.186 335 G HA3 -0.287 3.679 3.960 0.009 0.000 0.186 335 G C 1.055 175.961 174.900 0.009 0.000 1.000 335 G CA 0.413 45.476 45.100 -0.061 0.000 0.664 335 G HN 0.315 nan 8.290 nan 0.000 0.513 336 S N -0.208 115.526 115.700 0.058 0.000 2.442 336 S HA 0.275 4.750 4.470 0.009 0.000 0.236 336 S C 2.570 177.243 174.600 0.122 0.000 1.007 336 S CA 1.907 60.159 58.200 0.086 0.000 0.965 336 S CB -0.259 63.000 63.200 0.099 0.000 0.773 336 S HN 2.429 nan 8.310 nan 0.000 0.504 337 G N 1.308 110.234 108.800 0.210 0.000 2.179 337 G HA2 -0.279 3.686 3.960 0.009 0.000 0.260 337 G HA3 -0.279 3.686 3.960 0.009 0.000 0.260 337 G C 0.101 175.132 174.900 0.219 0.000 0.977 337 G CA 0.182 45.417 45.100 0.225 0.000 0.641 337 G HN 0.677 nan 8.290 nan 0.000 0.533 338 R N 0.745 121.346 120.500 0.167 0.000 2.275 338 R HA 0.554 4.899 4.340 0.009 0.000 0.326 338 R C -0.097 175.975 176.300 -0.380 0.000 0.973 338 R CA -0.120 55.949 56.100 -0.052 0.000 0.854 338 R CB 1.674 31.952 30.300 -0.037 0.000 1.156 338 R HN 0.162 nan 8.270 nan 0.000 0.487 339 S N 4.488 119.777 115.700 -0.685 0.000 2.510 339 S HA 0.213 4.689 4.470 0.009 0.000 0.279 339 S C -1.671 172.650 174.600 -0.466 0.000 1.284 339 S CA -1.243 56.292 58.200 -1.107 0.000 1.059 339 S CB 0.441 63.175 63.200 -0.776 0.000 0.901 339 S HN 0.399 nan 8.310 nan 0.000 0.491 340 P HA 0.211 nan 4.420 nan 0.000 0.275 340 P C -0.870 176.523 177.300 0.154 0.000 1.228 340 P CA -0.339 62.689 63.100 -0.120 0.000 0.786 340 P CB 0.535 32.027 31.700 -0.347 0.000 0.927 341 R N 1.812 122.425 120.500 0.189 0.000 2.404 341 R HA 0.320 4.665 4.340 0.009 0.000 0.291 341 R C 0.208 176.711 176.300 0.338 0.000 1.025 341 R CA -0.228 55.938 56.100 0.111 0.000 0.991 341 R CB 0.466 30.780 30.300 0.024 0.000 1.053 341 R HN 0.618 nan 8.270 nan 0.000 0.479 342 Y N -1.916 118.487 120.300 0.172 0.000 2.590 342 Y HA 0.475 5.030 4.550 0.009 0.000 0.263 342 Y C 0.008 175.787 175.900 -0.201 0.000 1.069 342 Y CA -0.887 57.142 58.100 -0.117 0.000 1.242 342 Y CB 0.226 38.510 38.460 -0.293 0.000 1.357 342 Y HN 0.480 nan 8.280 nan 0.000 0.556 343 A N 2.646 125.278 122.820 -0.312 0.000 2.354 343 A HA 0.570 4.896 4.320 0.009 0.000 0.281 343 A C -0.610 176.964 177.584 -0.018 0.000 1.174 343 A CA -0.372 51.580 52.037 -0.141 0.000 0.828 343 A CB 0.002 18.920 19.000 -0.137 0.000 1.099 343 A HN 0.455 nan 8.150 nan 0.000 0.516 344 L N 2.542 123.712 121.223 -0.088 0.000 2.275 344 L HA 0.371 4.716 4.340 0.009 0.000 0.288 344 L C -0.942 175.811 176.870 -0.195 0.000 1.046 344 L CA -0.215 54.565 54.840 -0.100 0.000 0.805 344 L CB 0.950 42.938 42.059 -0.119 0.000 1.193 344 L HN 0.790 nan 8.230 nan 0.000 0.426 345 W N 3.553 124.732 121.300 -0.202 0.000 2.587 345 W HA 0.519 5.183 4.660 0.008 0.000 0.324 345 W C -0.785 175.688 176.519 -0.078 0.000 1.040 345 W CA -0.224 57.088 57.345 -0.055 0.000 1.222 345 W CB 1.481 30.956 29.460 0.025 0.000 1.381 345 W HN 0.118 nan 8.180 nan 0.000 0.483 346 F N 2.784 123.043 119.950 0.515 0.000 2.507 346 F HA 0.424 4.956 4.527 0.008 0.000 0.325 346 F C -0.130 175.933 175.800 0.439 0.000 1.116 346 F CA -1.068 57.231 58.000 0.499 0.000 0.930 346 F CB 1.294 40.485 39.000 0.319 0.000 1.146 346 F HN 0.126 nan 8.300 nan 0.000 0.447 347 C N 5.314 125.013 119.300 0.665 0.000 2.239 347 C HA 0.785 5.250 4.460 0.009 0.000 0.325 347 C C -0.446 174.825 174.990 0.469 0.000 1.231 347 C CA -0.510 58.773 59.018 0.443 0.000 1.652 347 C CB -0.716 27.213 27.740 0.315 0.000 2.284 347 C HN 0.586 nan 8.230 nan 0.000 0.499 348 V N 7.324 127.455 119.914 0.361 0.000 2.370 348 V HA 0.657 4.783 4.120 0.009 0.000 0.279 348 V C 1.211 177.459 176.094 0.257 0.000 1.029 348 V CA 1.041 63.517 62.300 0.292 0.000 0.870 348 V CB 0.875 32.836 31.823 0.231 0.000 0.984 348 V HN 1.286 nan 8.190 nan 0.000 0.451 349 G N 4.287 113.248 108.800 0.267 0.000 2.199 349 G HA2 -0.183 3.782 3.960 0.009 0.000 0.254 349 G HA3 -0.183 3.782 3.960 0.009 0.000 0.254 349 G C 0.009 175.066 174.900 0.262 0.000 0.982 349 G CA 0.337 45.583 45.100 0.244 0.000 0.632 349 G HN 0.648 nan 8.290 nan 0.000 0.529 350 E N -0.138 120.238 120.200 0.293 0.000 2.416 350 E HA 0.574 4.929 4.350 0.009 0.000 0.273 350 E C 0.212 176.959 176.600 0.245 0.000 0.935 350 E CA -0.363 56.170 56.400 0.223 0.000 0.784 350 E CB 1.570 31.347 29.700 0.128 0.000 1.301 350 E HN 0.463 nan 8.360 nan 0.000 0.454 351 S N 0.267 116.005 115.700 0.063 0.000 2.580 351 S HA 0.046 4.522 4.470 0.009 0.000 0.266 351 S C 0.048 174.568 174.600 -0.134 0.000 1.354 351 S CA -0.805 57.273 58.200 -0.203 0.000 1.008 351 S CB 0.587 63.682 63.200 -0.175 0.000 0.898 351 S HN 0.566 nan 8.310 nan 0.000 0.555 352 W N 3.148 124.190 121.300 -0.430 0.000 2.210 352 W HA 0.221 4.889 4.660 0.014 0.000 0.330 352 W C -2.338 174.122 176.519 -0.099 0.000 1.334 352 W CA -2.185 55.056 57.345 -0.172 0.000 1.227 352 W CB 0.513 29.855 29.460 -0.198 0.000 1.178 352 W HN 0.514 nan 8.180 nan 0.000 0.560 353 P HA -0.031 nan 4.420 nan 0.000 0.264 353 P C 0.020 177.223 177.300 -0.162 0.000 1.537 353 P CA 0.675 63.568 63.100 -0.344 0.000 1.189 353 P CB 0.661 32.141 31.700 -0.367 0.000 1.687 354 Q N 2.033 121.841 119.800 0.013 0.000 2.084 354 Q HA -0.104 4.242 4.340 0.009 0.000 0.194 354 Q C 1.639 177.660 176.000 0.035 0.000 0.969 354 Q CA 1.532 57.395 55.803 0.100 0.000 0.829 354 Q CB 0.118 28.916 28.738 0.100 0.000 0.904 354 Q HN 0.434 nan 8.270 nan 0.000 0.464 355 D N -0.677 119.724 120.400 0.001 0.000 2.249 355 D HA -0.081 4.564 4.640 0.009 0.000 0.205 355 D C 0.365 176.647 176.300 -0.030 0.000 0.962 355 D CA 0.626 54.619 54.000 -0.012 0.000 0.860 355 D CB 0.039 40.828 40.800 -0.018 0.000 0.955 355 D HN 0.053 nan 8.370 nan 0.000 0.505 356 Q N 1.031 120.801 119.800 -0.049 0.000 2.226 356 Q HA 0.371 4.717 4.340 0.009 0.000 0.256 356 Q C -2.286 173.662 176.000 -0.088 0.000 0.962 356 Q CA -2.007 53.754 55.803 -0.070 0.000 0.887 356 Q CB 1.703 30.395 28.738 -0.078 0.000 1.282 356 Q HN 0.176 nan 8.270 nan 0.000 0.449 357 P HA -0.041 nan 4.420 nan 0.000 0.271 357 P C 0.721 177.910 177.300 -0.184 0.000 1.218 357 P CA -0.058 62.946 63.100 -0.159 0.000 0.780 357 P CB 0.387 31.956 31.700 -0.218 0.000 0.901 358 W N 2.805 123.958 121.300 -0.245 0.000 2.465 358 W HA -0.103 4.563 4.660 0.010 0.000 0.268 358 W C 0.700 177.106 176.519 -0.188 0.000 1.242 358 W CA 1.451 58.621 57.345 -0.292 0.000 1.248 358 W CB -2.367 26.841 29.460 -0.421 0.000 1.118 358 W HN 0.278 nan 8.180 nan 0.000 0.587 359 T N -0.666 113.328 114.554 -0.933 0.000 3.098 359 T HA -0.064 4.291 4.350 0.009 0.000 0.266 359 T C 1.437 175.952 174.700 -0.309 0.000 1.145 359 T CA 1.074 62.679 62.100 -0.825 0.000 1.092 359 T CB -0.300 68.036 68.868 -0.887 0.000 0.908 359 T HN 0.212 nan 8.240 nan 0.000 0.526 360 K N -0.086 120.186 120.400 -0.213 0.000 2.379 360 K HA 0.223 4.548 4.320 0.009 0.000 0.194 360 K C 0.661 177.230 176.600 -0.053 0.000 1.031 360 K CA -0.300 55.916 56.287 -0.119 0.000 1.037 360 K CB 0.237 32.664 32.500 -0.120 0.000 0.824 360 K HN 0.088 nan 8.250 nan 0.000 0.516 361 R N 1.446 121.941 120.500 -0.009 0.000 2.543 361 R HA 0.080 4.426 4.340 0.009 0.000 0.277 361 R C 1.355 177.722 176.300 0.113 0.000 1.074 361 R CA 0.102 56.232 56.100 0.050 0.000 1.076 361 R CB 0.197 30.545 30.300 0.081 0.000 0.993 361 R HN 0.022 nan 8.270 nan 0.000 0.459 362 L N 1.343 122.627 121.223 0.102 0.000 1.994 362 L HA -0.065 4.281 4.340 0.009 0.000 0.208 362 L C 0.344 177.348 176.870 0.224 0.000 1.071 362 L CA 1.141 56.055 54.840 0.123 0.000 0.745 362 L CB -0.128 41.985 42.059 0.090 0.000 0.892 362 L HN 0.221 nan 8.230 nan 0.000 0.431 363 V N 1.002 121.070 119.914 0.256 0.000 2.419 363 V HA 0.343 4.469 4.120 0.009 0.000 0.287 363 V C -0.276 176.052 176.094 0.391 0.000 1.017 363 V CA -0.311 62.214 62.300 0.374 0.000 0.844 363 V CB 1.715 33.713 31.823 0.292 0.000 1.011 363 V HN 0.110 nan 8.190 nan 0.000 0.429 364 M N 5.141 125.036 119.600 0.492 0.000 2.294 364 M HA 0.618 5.104 4.480 0.009 0.000 0.335 364 M C -0.806 175.825 176.300 0.552 0.000 1.079 364 M CA -0.558 55.034 55.300 0.486 0.000 0.982 364 M CB 1.891 34.791 32.600 0.499 0.000 1.651 364 M HN 0.325 nan 8.290 nan 0.000 0.437 365 V N 3.284 123.477 119.914 0.465 0.000 2.555 365 V HA 0.511 4.637 4.120 0.009 0.000 0.302 365 V C -0.181 176.030 176.094 0.195 0.000 1.038 365 V CA -0.964 61.556 62.300 0.367 0.000 0.887 365 V CB 2.409 34.416 31.823 0.308 0.000 0.991 365 V HN 0.764 nan 8.190 nan 0.000 0.434 366 K N 3.555 123.919 120.400 -0.060 0.000 2.274 366 K HA 0.749 5.075 4.320 0.009 0.000 0.262 366 K C -1.743 174.733 176.600 -0.207 0.000 0.961 366 K CA -0.434 55.513 56.287 -0.567 0.000 0.833 366 K CB 1.893 33.767 32.500 -1.042 0.000 1.102 366 K HN 0.495 nan 8.250 nan 0.000 0.436 367 V N 4.653 124.484 119.914 -0.138 0.000 2.444 367 V HA 0.370 4.496 4.120 0.009 0.000 0.294 367 V C -0.778 175.316 176.094 0.000 0.000 1.022 367 V CA -0.911 61.392 62.300 0.004 0.000 0.850 367 V CB 1.690 33.575 31.823 0.104 0.000 0.992 367 V HN 0.536 nan 8.190 nan 0.000 0.426 368 V N 7.149 127.102 119.914 0.065 0.000 2.487 368 V HA 0.431 4.557 4.120 0.009 0.000 0.298 368 V C -2.562 173.592 176.094 0.099 0.000 1.028 368 V CA -2.080 60.270 62.300 0.083 0.000 0.860 368 V CB 2.486 34.354 31.823 0.074 0.000 0.991 368 V HN 0.709 nan 8.190 nan 0.000 0.427 369 P HA 0.170 nan 4.420 nan 0.000 0.277 369 P C 1.182 178.180 177.300 -0.503 0.000 1.354 369 P CA -0.116 62.785 63.100 -0.331 0.000 0.891 369 P CB 0.599 31.935 31.700 -0.608 0.000 1.058 370 T N -0.667 113.649 114.554 -0.397 0.000 2.822 370 T HA -0.270 4.086 4.350 0.009 0.000 0.270 370 T C 1.696 176.135 174.700 -0.435 0.000 1.064 370 T CA 1.655 63.543 62.100 -0.354 0.000 1.131 370 T CB -1.437 67.285 68.868 -0.243 0.000 0.858 370 T HN 0.492 nan 8.240 nan 0.000 0.483 371 C N 0.985 119.940 119.300 -0.575 0.000 2.440 371 C HA 0.242 4.708 4.460 0.009 0.000 0.278 371 C C 2.601 177.283 174.990 -0.513 0.000 1.295 371 C CA -0.146 58.569 59.018 -0.506 0.000 1.738 371 C CB -1.827 25.570 27.740 -0.572 0.000 1.987 371 C HN 0.528 nan 8.230 nan 0.000 0.492 372 L N 0.813 121.596 121.223 -0.732 0.000 2.109 372 L HA -0.066 4.280 4.340 0.009 0.000 0.207 372 L C 3.246 179.657 176.870 -0.765 0.000 1.086 372 L CA 1.707 56.114 54.840 -0.722 0.000 0.760 372 L CB -0.825 40.602 42.059 -1.053 0.000 0.910 372 L HN 0.413 nan 8.230 nan 0.000 0.437 373 R N 0.766 120.714 120.500 -0.920 0.000 2.073 373 R HA -0.181 4.164 4.340 0.009 0.000 0.234 373 R C 2.335 178.414 176.300 -0.368 0.000 1.134 373 R CA 1.558 57.142 56.100 -0.861 0.000 0.952 373 R CB -0.213 29.817 30.300 -0.449 0.000 0.850 373 R HN 0.299 nan 8.270 nan 0.000 0.433 374 A N 1.295 123.948 122.820 -0.279 0.000 1.877 374 A HA -0.132 4.194 4.320 0.009 0.000 0.216 374 A C 2.258 179.787 177.584 -0.091 0.000 1.186 374 A CA 1.280 53.226 52.037 -0.152 0.000 0.620 374 A CB -0.607 18.303 19.000 -0.150 0.000 0.822 374 A HN 0.367 nan 8.150 nan 0.000 0.443 375 L N -0.500 120.670 121.223 -0.088 0.000 2.042 375 L HA -0.191 4.154 4.340 0.009 0.000 0.210 375 L C 2.523 179.432 176.870 0.065 0.000 1.076 375 L CA 1.230 56.078 54.840 0.014 0.000 0.749 375 L CB -0.498 41.617 42.059 0.093 0.000 0.893 375 L HN 0.265 nan 8.230 nan 0.000 0.432 376 V N -0.827 119.127 119.914 0.067 0.000 2.427 376 V HA -0.212 3.913 4.120 0.009 0.000 0.248 376 V C 2.505 178.695 176.094 0.160 0.000 1.051 376 V CA 1.451 63.840 62.300 0.149 0.000 1.048 376 V CB -0.415 31.516 31.823 0.180 0.000 0.666 376 V HN 0.399 nan 8.190 nan 0.000 0.456 377 E N -0.186 120.059 120.200 0.075 0.000 2.106 377 E HA -0.131 4.225 4.350 0.009 0.000 0.192 377 E C 2.231 178.865 176.600 0.058 0.000 0.984 377 E CA 1.257 57.700 56.400 0.073 0.000 0.806 377 E CB -0.230 29.487 29.700 0.029 0.000 0.750 377 E HN 0.572 nan 8.360 nan 0.000 0.458 378 M N -0.037 119.584 119.600 0.035 0.000 2.117 378 M HA -0.126 4.360 4.480 0.009 0.000 0.262 378 M C 2.395 178.708 176.300 0.022 0.000 1.065 378 M CA 1.577 56.888 55.300 0.019 0.000 1.114 378 M CB -0.359 32.245 32.600 0.007 0.000 1.361 378 M HN 0.017 nan 8.290 nan 0.000 0.408 379 A N 0.450 123.304 122.820 0.057 0.000 1.898 379 A HA -0.172 4.154 4.320 0.009 0.000 0.216 379 A C 2.170 179.728 177.584 -0.043 0.000 1.181 379 A CA 1.813 53.860 52.037 0.017 0.000 0.620 379 A CB -0.662 18.412 19.000 0.123 0.000 0.819 379 A HN 0.446 nan 8.150 nan 0.000 0.442 380 R N -0.391 120.164 120.500 0.092 0.000 2.073 380 R HA -0.092 4.254 4.340 0.009 0.000 0.234 380 R C 1.707 178.009 176.300 0.004 0.000 1.134 380 R CA 1.904 58.050 56.100 0.077 0.000 0.952 380 R CB -0.479 29.940 30.300 0.199 0.000 0.850 380 R HN 0.245 nan 8.270 nan 0.000 0.433 381 V N 0.312 120.236 119.914 0.016 0.000 2.913 381 V HA -0.044 4.081 4.120 0.009 0.000 0.260 381 V C 1.881 177.960 176.094 -0.024 0.000 1.098 381 V CA 1.642 63.942 62.300 -0.000 0.000 1.121 381 V CB -0.130 31.696 31.823 0.006 0.000 0.714 381 V HN 0.629 nan 8.190 nan 0.000 0.487 382 G N -0.162 108.613 108.800 -0.042 0.000 3.124 382 G HA2 0.380 4.346 3.960 0.009 0.000 0.212 382 G HA3 0.380 4.346 3.960 0.009 0.000 0.212 382 G C 0.956 175.808 174.900 -0.081 0.000 1.181 382 G CA 0.451 45.517 45.100 -0.056 0.000 0.803 382 G HN 0.974 nan 8.290 nan 0.000 0.529 383 G N -1.292 107.456 108.800 -0.086 0.000 2.842 383 G HA2 0.384 4.349 3.960 0.009 0.000 0.242 383 G HA3 0.384 4.349 3.960 0.009 0.000 0.242 383 G C -0.131 174.670 174.900 -0.165 0.000 1.135 383 G CA -0.215 44.827 45.100 -0.097 0.000 1.048 383 G HN 1.403 nan 8.290 nan 0.000 0.530 384 A N -0.206 122.492 122.820 -0.204 0.000 2.486 384 A HA 0.985 5.310 4.320 0.009 0.000 0.300 384 A C -0.007 177.480 177.584 -0.161 0.000 1.048 384 A CA 0.252 52.064 52.037 -0.375 0.000 0.696 384 A CB 1.936 20.381 19.000 -0.925 0.000 1.278 384 A HN 1.355 nan 8.150 nan 0.000 0.405 385 S N -0.068 115.594 115.700 -0.063 0.000 2.661 385 S HA 0.824 5.300 4.470 0.009 0.000 0.285 385 S C -0.034 174.703 174.600 0.230 0.000 1.138 385 S CA -0.486 57.778 58.200 0.107 0.000 0.855 385 S CB 1.965 65.194 63.200 0.048 0.000 1.136 385 S HN 0.806 nan 8.310 nan 0.000 0.484 386 S N 0.000 115.814 115.700 0.190 0.000 2.498 386 S HA 0.000 4.476 4.470 0.009 0.000 0.327 386 S CA 0.000 58.291 58.200 0.151 0.000 1.107 386 S CB 0.000 63.259 63.200 0.098 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517