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 3l3p_1_A DATA FIRST_RESID 253 DATA SEQUENCE SLADAVTAWF PENKQSDVSQ IWHAFEHEEH ANTFSAFLDR LSDTVSXXXT DATA SEQUENCE SGFREQVAAW LEKLSASAEL RQQSFAVAAD ATESCEDRVA LTWNNLRKTL DATA SEQUENCE LVHQASEGLF DNDTGALLSL GREMFRLEIL EDIARDKVXX XXXXXEIEVY DATA SEQUENCE LAFQTMLAEK LQLSTXXXXX XXXXVSGVTA NDLRTAEAMV RSREENEFTD DATA SEQUENCE WFSLWGPWHA VLKRTEADRW AQAEEQKYEM LENEYPQRVA DRLKASGLSG DATA SEQUENCE DADAEREAGA QVMRETEQQI YRQLTDEVLA LR 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.642 174.600 0.070 0.000 1.055 253 S CA 0.000 58.231 58.200 0.052 0.000 1.107 253 S CB 0.000 63.233 63.200 0.056 0.000 0.593 254 L N 1.538 122.813 121.223 0.087 0.000 2.072 254 L HA 0.411 4.752 4.340 0.003 0.000 0.205 254 L C 2.739 179.698 176.870 0.148 0.000 1.079 254 L CA 2.510 57.436 54.840 0.143 0.000 0.752 254 L CB -1.260 40.948 42.059 0.248 0.000 0.906 254 L HN 1.006 nan 8.230 nan 0.000 0.436 255 A N -0.774 122.147 122.820 0.169 0.000 2.024 255 A HA -0.213 4.109 4.320 0.003 0.000 0.220 255 A C 1.849 179.522 177.584 0.148 0.000 1.164 255 A CA 2.052 54.222 52.037 0.221 0.000 0.643 255 A CB -0.633 18.574 19.000 0.345 0.000 0.806 255 A HN 0.591 nan 8.150 nan 0.000 0.451 256 D N -0.714 119.756 120.400 0.116 0.000 2.301 256 D HA 0.188 4.829 4.640 0.003 0.000 0.206 256 D C 2.086 178.427 176.300 0.068 0.000 0.979 256 D CA 1.044 55.095 54.000 0.085 0.000 0.874 256 D CB -0.253 40.590 40.800 0.072 0.000 0.968 256 D HN 0.419 nan 8.370 nan 0.000 0.510 257 A N 0.845 123.707 122.820 0.070 0.000 1.968 257 A HA -0.043 4.279 4.320 0.003 0.000 0.217 257 A C 2.379 180.067 177.584 0.172 0.000 1.169 257 A CA 0.771 52.860 52.037 0.087 0.000 0.638 257 A CB -0.377 18.667 19.000 0.072 0.000 0.812 257 A HN 0.103 nan 8.150 nan 0.000 0.446 258 V N -1.227 118.728 119.914 0.068 0.000 2.407 258 V HA -0.145 3.977 4.120 0.003 0.000 0.245 258 V C 2.663 178.925 176.094 0.280 0.000 1.041 258 V CA 2.244 64.552 62.300 0.013 0.000 1.040 258 V CB -0.925 30.501 31.823 -0.662 0.000 0.671 258 V HN 0.587 nan 8.190 nan 0.000 0.455 259 T N 0.162 114.821 114.554 0.174 0.000 2.929 259 T HA -0.090 4.261 4.350 0.003 0.000 0.271 259 T C 1.632 176.500 174.700 0.280 0.000 1.085 259 T CA 1.279 63.519 62.100 0.233 0.000 1.125 259 T CB -0.254 68.681 68.868 0.111 0.000 0.874 259 T HN 0.501 nan 8.240 nan 0.000 0.494 260 A N -0.862 122.049 122.820 0.152 0.000 2.239 260 A HA 0.123 4.445 4.320 0.003 0.000 0.209 260 A C 1.353 178.829 177.584 -0.180 0.000 1.171 260 A CA 0.256 52.263 52.037 -0.049 0.000 0.768 260 A CB -0.724 18.163 19.000 -0.189 0.000 0.790 260 A HN 0.774 nan 8.150 nan 0.000 0.478 261 W N -2.111 119.213 121.300 0.040 0.000 3.220 261 W HA 0.424 5.089 4.660 0.009 0.000 0.328 261 W C -0.267 176.068 176.519 -0.307 0.000 1.205 261 W CA -0.486 56.763 57.345 -0.160 0.000 1.773 261 W CB 0.171 29.461 29.460 -0.284 0.000 1.086 261 W HN 0.125 nan 8.180 nan 0.000 0.622 262 F N 0.867 120.913 119.950 0.161 0.000 2.523 262 F HA 0.499 5.025 4.527 -0.002 0.000 0.329 262 F C -1.804 174.035 175.800 0.066 0.000 1.061 262 F CA -2.930 55.139 58.000 0.116 0.000 0.967 262 F CB 0.307 39.374 39.000 0.111 0.000 1.218 262 F HN -0.457 nan 8.300 nan 0.000 0.480 263 P HA 0.144 nan 4.420 nan 0.000 0.272 263 P C 0.190 177.571 177.300 0.136 0.000 1.240 263 P CA -0.124 63.064 63.100 0.146 0.000 0.791 263 P CB 0.766 32.539 31.700 0.123 0.000 0.978 264 E N 0.926 121.177 120.200 0.086 0.000 2.114 264 E HA -0.257 4.095 4.350 0.003 0.000 0.199 264 E C 1.721 178.357 176.600 0.061 0.000 1.008 264 E CA 1.830 58.268 56.400 0.065 0.000 0.810 264 E CB -0.508 29.218 29.700 0.043 0.000 0.739 264 E HN 0.508 nan 8.360 nan 0.000 0.456 265 N N 0.644 119.382 118.700 0.064 0.000 2.084 265 N HA -0.208 4.533 4.740 0.003 0.000 0.190 265 N C 1.245 176.784 175.510 0.049 0.000 1.030 265 N CA 1.319 54.400 53.050 0.052 0.000 0.849 265 N CB -0.323 38.196 38.487 0.053 0.000 1.012 265 N HN 0.145 nan 8.380 nan 0.000 0.423 266 K N 0.017 120.461 120.400 0.074 0.000 2.400 266 K HA 0.050 4.371 4.320 0.003 0.000 0.194 266 K C 2.003 178.591 176.600 -0.020 0.000 1.033 266 K CA 0.040 56.348 56.287 0.035 0.000 1.021 266 K CB 0.123 32.680 32.500 0.095 0.000 0.808 266 K HN 0.143 nan 8.250 nan 0.000 0.505 267 Q N 0.772 120.601 119.800 0.048 0.000 2.061 267 Q HA -0.188 4.153 4.340 0.003 0.000 0.204 267 Q C 2.189 178.194 176.000 0.008 0.000 0.984 267 Q CA 2.028 57.860 55.803 0.049 0.000 0.846 267 Q CB -0.113 28.669 28.738 0.074 0.000 0.902 267 Q HN 0.157 nan 8.270 nan 0.000 0.421 268 S N -0.007 115.698 115.700 0.008 0.000 2.357 268 S HA -0.134 4.338 4.470 0.003 0.000 0.221 268 S C 1.341 175.939 174.600 -0.003 0.000 1.031 268 S CA 1.379 59.583 58.200 0.006 0.000 0.982 268 S CB -0.352 62.852 63.200 0.007 0.000 0.853 268 S HN 0.650 nan 8.310 nan 0.000 0.458 269 D N 0.808 121.197 120.400 -0.018 0.000 2.194 269 D HA -0.017 4.625 4.640 0.003 0.000 0.204 269 D C 1.980 178.266 176.300 -0.024 0.000 0.964 269 D CA 0.604 54.593 54.000 -0.019 0.000 0.846 269 D CB -0.832 39.956 40.800 -0.020 0.000 0.962 269 D HN 0.369 nan 8.370 nan 0.000 0.490 270 V N 0.850 120.713 119.914 -0.085 0.000 2.358 270 V HA -0.219 3.903 4.120 0.003 0.000 0.246 270 V C 2.770 178.916 176.094 0.086 0.000 1.047 270 V CA 1.833 64.073 62.300 -0.100 0.000 1.035 270 V CB -0.582 30.911 31.823 -0.550 0.000 0.658 270 V HN 0.284 nan 8.190 nan 0.000 0.452 271 S N -0.987 114.744 115.700 0.051 0.000 2.382 271 S HA -0.269 4.203 4.470 0.003 0.000 0.228 271 S C 2.014 176.704 174.600 0.150 0.000 1.027 271 S CA 1.811 60.084 58.200 0.122 0.000 0.991 271 S CB -0.185 63.063 63.200 0.080 0.000 0.823 271 S HN 0.695 nan 8.310 nan 0.000 0.469 272 Q N -0.044 119.803 119.800 0.079 0.000 2.119 272 Q HA -0.038 4.304 4.340 0.003 0.000 0.201 272 Q C 2.130 178.159 176.000 0.047 0.000 0.972 272 Q CA 1.629 57.458 55.803 0.045 0.000 0.847 272 Q CB -0.226 28.514 28.738 0.003 0.000 0.903 272 Q HN 0.603 nan 8.270 nan 0.000 0.433 273 I N -1.099 119.508 120.570 0.061 0.000 2.163 273 I HA -0.236 3.936 4.170 0.003 0.000 0.240 273 I C 1.483 177.542 176.117 -0.096 0.000 1.081 273 I CA 1.095 62.380 61.300 -0.025 0.000 1.353 273 I CB -0.251 37.753 38.000 0.006 0.000 1.054 273 I HN 0.277 nan 8.210 nan 0.000 0.407 274 W N 0.077 121.382 121.300 0.009 0.000 2.848 274 W HA -0.112 4.553 4.660 0.008 0.000 0.241 274 W C 2.080 178.593 176.519 -0.010 0.000 1.289 274 W CA 0.709 58.114 57.345 0.101 0.000 1.396 274 W CB -0.603 29.004 29.460 0.244 0.000 1.138 274 W HN 0.210 nan 8.180 nan 0.000 0.677 275 H N -0.837 118.256 119.070 0.039 0.000 2.547 275 H HA 0.178 4.732 4.556 -0.003 0.000 0.266 275 H C 2.024 177.276 175.328 -0.125 0.000 0.988 275 H CA 0.980 57.035 56.048 0.011 0.000 1.147 275 H CB 0.232 30.006 29.762 0.020 0.000 1.365 275 H HN 0.030 nan 8.280 nan 0.000 0.589 276 A N -0.633 121.970 122.820 -0.362 0.000 2.178 276 A HA 0.064 4.386 4.320 0.003 0.000 0.211 276 A C 0.727 178.020 177.584 -0.485 0.000 1.157 276 A CA 0.265 52.003 52.037 -0.498 0.000 0.780 276 A CB -0.225 18.352 19.000 -0.706 0.000 0.828 276 A HN 0.342 nan 8.150 nan 0.000 0.476 277 F N -0.380 119.554 119.950 -0.026 0.000 2.704 277 F HA 0.206 4.733 4.527 0.000 0.000 0.304 277 F C 1.727 177.565 175.800 0.063 0.000 1.094 277 F CA -0.566 57.419 58.000 -0.024 0.000 1.275 277 F CB -0.107 38.837 39.000 -0.093 0.000 1.073 277 F HN 0.077 nan 8.300 nan 0.000 0.586 278 E N 0.277 120.550 120.200 0.122 0.000 2.136 278 E HA -0.251 4.101 4.350 0.003 0.000 0.208 278 E C 0.664 177.260 176.600 -0.008 0.000 1.035 278 E CA 1.555 57.965 56.400 0.016 0.000 0.838 278 E CB -0.475 29.123 29.700 -0.171 0.000 0.748 278 E HN 0.455 nan 8.360 nan 0.000 0.459 279 H N 0.721 119.835 119.070 0.073 0.000 2.452 279 H HA 0.297 4.855 4.556 0.004 0.000 0.240 279 H C -0.108 175.263 175.328 0.073 0.000 1.498 279 H CA -0.043 56.046 56.048 0.067 0.000 1.142 279 H CB -0.028 29.756 29.762 0.035 0.000 1.599 279 H HN 0.152 nan 8.280 nan 0.000 0.527 280 E N 0.710 121.011 120.200 0.170 0.000 2.254 280 E HA 0.141 4.493 4.350 0.003 0.000 0.261 280 E C 0.010 176.676 176.600 0.109 0.000 1.051 280 E CA -0.774 55.699 56.400 0.121 0.000 0.902 280 E CB 2.012 31.759 29.700 0.078 0.000 1.168 280 E HN 0.362 nan 8.360 nan 0.000 0.423 281 E N 0.766 120.983 120.200 0.027 0.000 2.392 281 E HA -0.092 4.259 4.350 0.003 0.000 0.264 281 E C -0.438 176.166 176.600 0.006 0.000 1.024 281 E CA 0.146 56.473 56.400 -0.122 0.000 0.903 281 E CB 0.167 29.694 29.700 -0.288 0.000 0.963 281 E HN 0.574 nan 8.360 nan 0.000 0.432 282 H N 0.562 119.731 119.070 0.165 0.000 3.631 282 H HA -0.271 4.286 4.556 0.001 0.000 0.202 282 H C 1.081 176.489 175.328 0.132 0.000 1.029 282 H CA 0.950 57.093 56.048 0.158 0.000 1.208 282 H CB -1.802 28.070 29.762 0.183 0.000 1.124 282 H HN 0.552 nan 8.280 nan 0.000 0.329 283 A N 0.996 123.991 122.820 0.291 0.000 1.978 283 A HA -0.247 4.074 4.320 0.003 0.000 0.220 283 A C 2.366 180.004 177.584 0.090 0.000 1.170 283 A CA 2.092 54.267 52.037 0.229 0.000 0.636 283 A CB -0.513 18.694 19.000 0.345 0.000 0.810 283 A HN 0.524 nan 8.150 nan 0.000 0.448 284 N N 0.045 118.785 118.700 0.067 0.000 2.069 284 N HA -0.167 4.575 4.740 0.003 0.000 0.191 284 N C 1.793 177.339 175.510 0.059 0.000 1.031 284 N CA 2.908 55.982 53.050 0.040 0.000 0.852 284 N CB -0.400 38.105 38.487 0.029 0.000 1.018 284 N HN 0.532 nan 8.380 nan 0.000 0.423 285 T N -3.121 111.486 114.554 0.087 0.000 2.976 285 T HA -0.017 4.334 4.350 0.003 0.000 0.257 285 T C 1.877 176.619 174.700 0.071 0.000 1.051 285 T CA 0.360 62.510 62.100 0.084 0.000 1.141 285 T CB -0.851 68.081 68.868 0.107 0.000 0.881 285 T HN 0.201 nan 8.240 nan 0.000 0.461 286 F N 3.576 123.434 119.950 -0.153 0.000 2.161 286 F HA -0.139 4.389 4.527 0.002 0.000 0.300 286 F C 2.506 178.255 175.800 -0.086 0.000 1.089 286 F CA 1.559 59.407 58.000 -0.253 0.000 1.282 286 F CB -0.366 38.106 39.000 -0.880 0.000 1.010 286 F HN 0.308 nan 8.300 nan 0.000 0.485 287 S N 0.251 115.966 115.700 0.026 0.000 2.419 287 S HA -0.125 4.347 4.470 0.003 0.000 0.233 287 S C 2.213 176.810 174.600 -0.006 0.000 1.016 287 S CA 0.715 58.927 58.200 0.021 0.000 0.974 287 S CB -1.066 62.174 63.200 0.066 0.000 0.786 287 S HN 0.429 nan 8.310 nan 0.000 0.492 288 A N 1.237 124.062 122.820 0.010 0.000 1.929 288 A HA 0.161 4.483 4.320 0.003 0.000 0.216 288 A C 1.874 179.464 177.584 0.009 0.000 1.176 288 A CA 1.034 53.081 52.037 0.016 0.000 0.628 288 A CB -0.943 18.078 19.000 0.036 0.000 0.816 288 A HN 0.521 nan 8.150 nan 0.000 0.444 289 F N 0.799 120.650 119.950 -0.164 0.000 2.134 289 F HA -0.157 4.372 4.527 0.003 0.000 0.299 289 F C 1.818 177.523 175.800 -0.159 0.000 1.097 289 F CA 1.769 59.655 58.000 -0.190 0.000 1.264 289 F CB -0.286 38.529 39.000 -0.309 0.000 1.001 289 F HN 0.139 nan 8.300 nan 0.000 0.479 290 L N -0.013 121.098 121.223 -0.186 0.000 2.083 290 L HA -0.232 4.110 4.340 0.003 0.000 0.209 290 L C 2.065 178.995 176.870 0.098 0.000 1.083 290 L CA 1.433 56.242 54.840 -0.052 0.000 0.752 290 L CB -0.798 41.299 42.059 0.063 0.000 0.899 290 L HN 0.094 nan 8.230 nan 0.000 0.433 291 D N -0.216 120.184 120.400 -0.000 0.000 2.149 291 D HA -0.098 4.543 4.640 0.003 0.000 0.201 291 D C 2.288 178.547 176.300 -0.069 0.000 0.972 291 D CA 0.968 54.953 54.000 -0.025 0.000 0.835 291 D CB -0.050 40.734 40.800 -0.028 0.000 0.966 291 D HN 0.253 nan 8.370 nan 0.000 0.476 292 R N -0.095 120.331 120.500 -0.123 0.000 2.240 292 R HA 0.061 4.402 4.340 0.003 0.000 0.203 292 R C 1.829 178.005 176.300 -0.208 0.000 1.011 292 R CA 0.054 56.067 56.100 -0.145 0.000 1.007 292 R CB 0.040 30.266 30.300 -0.123 0.000 0.911 292 R HN 0.123 nan 8.270 nan 0.000 0.468 293 L N 0.072 121.123 121.223 -0.287 0.000 2.270 293 L HA 0.070 4.411 4.340 0.003 0.000 0.210 293 L C 2.098 179.054 176.870 0.145 0.000 1.104 293 L CA 1.267 55.992 54.840 -0.191 0.000 0.804 293 L CB -0.076 41.740 42.059 -0.404 0.000 0.937 293 L HN -0.077 nan 8.230 nan 0.000 0.450 294 S N -0.932 114.840 115.700 0.119 0.000 2.481 294 S HA -0.133 4.339 4.470 0.003 0.000 0.231 294 S C 1.531 176.074 174.600 -0.095 0.000 0.996 294 S CA 1.066 59.218 58.200 -0.079 0.000 0.942 294 S CB -0.365 62.653 63.200 -0.305 0.000 0.768 294 S HN 0.526 nan 8.310 nan 0.000 0.520 295 D N 0.973 121.337 120.400 -0.059 0.000 2.183 295 D HA -0.026 4.616 4.640 0.003 0.000 0.203 295 D C 0.491 176.762 176.300 -0.048 0.000 0.969 295 D CA 0.870 54.833 54.000 -0.062 0.000 0.842 295 D CB -0.433 40.332 40.800 -0.059 0.000 0.957 295 D HN 0.335 nan 8.370 nan 0.000 0.484 296 T N 1.477 116.012 114.554 -0.032 0.000 4.219 296 T HA 0.087 4.439 4.350 0.003 0.000 0.263 296 T C 1.265 175.935 174.700 -0.051 0.000 1.217 296 T CA -0.132 61.936 62.100 -0.054 0.000 1.145 296 T CB 0.723 69.540 68.868 -0.084 0.000 1.298 296 T HN -0.138 nan 8.240 nan 0.000 0.999 297 V N 1.639 121.526 119.914 -0.044 0.000 3.235 297 V HA 0.034 4.156 4.120 0.003 0.000 0.259 297 V C 1.232 177.293 176.094 -0.055 0.000 1.133 297 V CA 0.873 63.153 62.300 -0.034 0.000 1.128 297 V CB 0.056 31.860 31.823 -0.032 0.000 0.757 297 V HN 0.650 nan 8.190 nan 0.000 0.469 303 S N 1.457 117.197 115.700 0.067 0.000 2.776 303 S HA 0.655 5.127 4.470 0.003 0.000 0.284 303 S C 0.794 175.447 174.600 0.089 0.000 1.160 303 S CA 0.158 58.400 58.200 0.070 0.000 1.051 303 S CB 1.118 64.343 63.200 0.041 0.000 1.037 303 S HN 1.795 nan 8.310 nan 0.000 0.485 304 G N 1.772 110.637 108.800 0.107 0.000 2.284 304 G HA2 -0.252 3.709 3.960 0.003 0.000 0.201 304 G HA3 -0.252 3.709 3.960 0.003 0.000 0.201 304 G C 0.578 175.560 174.900 0.136 0.000 0.998 304 G CA 0.124 45.284 45.100 0.100 0.000 0.651 304 G HN 0.626 nan 8.290 nan 0.000 0.489 305 F N 2.035 122.008 119.950 0.039 0.000 2.163 305 F HA 0.260 4.787 4.527 0.000 0.000 0.297 305 F C 2.617 178.474 175.800 0.095 0.000 1.094 305 F CA 1.951 59.980 58.000 0.048 0.000 1.290 305 F CB -0.164 38.864 39.000 0.047 0.000 1.017 305 F HN 0.117 nan 8.300 nan 0.000 0.483 306 R N 0.347 120.916 120.500 0.114 0.000 2.127 306 R HA -0.172 4.170 4.340 0.003 0.000 0.238 306 R C 1.961 178.249 176.300 -0.020 0.000 1.134 306 R CA 1.826 58.022 56.100 0.159 0.000 0.975 306 R CB -0.416 29.997 30.300 0.189 0.000 0.865 306 R HN 0.436 nan 8.270 nan 0.000 0.447 307 E N 0.149 120.324 120.200 -0.041 0.000 2.152 307 E HA -0.197 4.155 4.350 0.003 0.000 0.192 307 E C 1.950 178.486 176.600 -0.106 0.000 0.983 307 E CA 0.724 57.085 56.400 -0.064 0.000 0.818 307 E CB 0.044 29.741 29.700 -0.006 0.000 0.758 307 E HN 0.332 nan 8.360 nan 0.000 0.467 308 Q N 0.568 120.271 119.800 -0.161 0.000 2.123 308 Q HA -0.109 4.233 4.340 0.003 0.000 0.199 308 Q C 2.142 177.997 176.000 -0.241 0.000 0.966 308 Q CA 0.980 56.678 55.803 -0.176 0.000 0.845 308 Q CB 0.326 28.954 28.738 -0.184 0.000 0.907 308 Q HN 0.165 nan 8.270 nan 0.000 0.439 309 V N 0.892 120.529 119.914 -0.462 0.000 2.379 309 V HA -0.205 3.917 4.120 0.003 0.000 0.245 309 V C 2.374 178.313 176.094 -0.259 0.000 1.044 309 V CA 1.638 63.654 62.300 -0.474 0.000 1.036 309 V CB -0.995 30.205 31.823 -1.039 0.000 0.664 309 V HN 0.455 nan 8.190 nan 0.000 0.453 310 A N 0.297 122.905 122.820 -0.354 0.000 1.908 310 A HA -0.151 4.171 4.320 0.003 0.000 0.218 310 A C 2.438 179.945 177.584 -0.128 0.000 1.181 310 A CA 2.194 53.905 52.037 -0.542 0.000 0.627 310 A CB -0.841 17.595 19.000 -0.940 0.000 0.818 310 A HN 0.571 nan 8.150 nan 0.000 0.445 311 A N -1.599 121.201 122.820 -0.034 0.000 1.933 311 A HA -0.172 4.149 4.320 0.003 0.000 0.218 311 A C 1.987 179.658 177.584 0.145 0.000 1.175 311 A CA 1.654 53.740 52.037 0.083 0.000 0.628 311 A CB -0.868 18.169 19.000 0.061 0.000 0.814 311 A HN 0.916 nan 8.150 nan 0.000 0.444 312 W N 0.364 121.634 121.300 -0.049 0.000 2.381 312 W HA -0.061 4.598 4.660 -0.001 0.000 0.301 312 W C 1.645 178.212 176.519 0.080 0.000 1.205 312 W CA 1.534 58.873 57.345 -0.010 0.000 1.285 312 W CB -0.351 29.066 29.460 -0.072 0.000 1.133 312 W HN 0.222 nan 8.180 nan 0.000 0.521 313 L N 0.670 121.862 121.223 -0.051 0.000 2.131 313 L HA -0.198 4.144 4.340 0.003 0.000 0.210 313 L C 2.387 179.388 176.870 0.219 0.000 1.092 313 L CA 1.705 56.504 54.840 -0.068 0.000 0.759 313 L CB -0.649 41.462 42.059 0.086 0.000 0.903 313 L HN 0.038 nan 8.230 nan 0.000 0.435 314 E N -0.185 120.172 120.200 0.261 0.000 2.153 314 E HA -0.221 4.131 4.350 0.003 0.000 0.194 314 E C 2.042 178.690 176.600 0.079 0.000 0.988 314 E CA 0.934 57.484 56.400 0.251 0.000 0.811 314 E CB 0.105 29.957 29.700 0.253 0.000 0.746 314 E HN 0.429 nan 8.360 nan 0.000 0.466 315 K N 0.071 120.459 120.400 -0.019 0.000 2.228 315 K HA -0.066 4.255 4.320 0.003 0.000 0.202 315 K C 1.822 178.316 176.600 -0.178 0.000 1.051 315 K CA 0.457 56.694 56.287 -0.083 0.000 0.960 315 K CB 0.105 32.567 32.500 -0.063 0.000 0.743 315 K HN 0.041 nan 8.250 nan 0.000 0.458 316 L N 0.942 122.014 121.223 -0.252 0.000 2.291 316 L HA -0.080 4.261 4.340 0.003 0.000 0.214 316 L C 2.069 178.641 176.870 -0.496 0.000 1.120 316 L CA 1.337 55.967 54.840 -0.351 0.000 0.799 316 L CB -0.250 41.630 42.059 -0.299 0.000 0.925 316 L HN 0.006 nan 8.230 nan 0.000 0.446 317 S N -0.457 115.035 115.700 -0.346 0.000 2.383 317 S HA -0.153 4.319 4.470 0.003 0.000 0.227 317 S C 2.183 176.625 174.600 -0.263 0.000 1.026 317 S CA 1.057 59.014 58.200 -0.405 0.000 0.981 317 S CB -0.388 62.721 63.200 -0.151 0.000 0.818 317 S HN 0.508 nan 8.310 nan 0.000 0.472 318 A N 1.021 123.731 122.820 -0.182 0.000 1.841 318 A HA 0.080 4.402 4.320 0.003 0.000 0.214 318 A C 1.483 178.968 177.584 -0.165 0.000 1.195 318 A CA 1.113 53.072 52.037 -0.130 0.000 0.611 318 A CB -0.655 18.295 19.000 -0.084 0.000 0.835 318 A HN 0.413 nan 8.150 nan 0.000 0.443 319 S N -1.065 114.515 115.700 -0.201 0.000 2.475 319 S HA 0.522 4.993 4.470 0.003 0.000 0.281 319 S C 0.830 175.251 174.600 -0.300 0.000 1.198 319 S CA -0.051 58.029 58.200 -0.200 0.000 1.063 319 S CB 1.330 64.438 63.200 -0.153 0.000 0.972 319 S HN 0.768 nan 8.310 nan 0.000 0.486 320 A N 3.830 126.492 122.820 -0.264 0.000 2.119 320 A HA 0.076 4.398 4.320 0.003 0.000 0.216 320 A C 1.871 179.285 177.584 -0.283 0.000 1.152 320 A CA 1.023 52.868 52.037 -0.320 0.000 0.708 320 A CB -0.364 18.507 19.000 -0.215 0.000 0.805 320 A HN 0.922 nan 8.150 nan 0.000 0.460 321 E N -0.555 119.522 120.200 -0.204 0.000 2.102 321 E HA -0.076 4.275 4.350 0.003 0.000 0.190 321 E C 1.883 178.391 176.600 -0.153 0.000 0.971 321 E CA 0.762 57.069 56.400 -0.154 0.000 0.821 321 E CB -0.120 29.520 29.700 -0.101 0.000 0.777 321 E HN 0.427 nan 8.360 nan 0.000 0.460 322 L N 1.651 122.780 121.223 -0.157 0.000 2.046 322 L HA -0.145 4.197 4.340 0.003 0.000 0.208 322 L C 2.432 179.194 176.870 -0.181 0.000 1.077 322 L CA 1.790 56.554 54.840 -0.126 0.000 0.747 322 L CB -0.386 41.605 42.059 -0.113 0.000 0.896 322 L HN -0.001 nan 8.230 nan 0.000 0.432 323 R N -0.961 119.335 120.500 -0.341 0.000 2.115 323 R HA -0.212 4.130 4.340 0.003 0.000 0.230 323 R C 2.336 178.312 176.300 -0.540 0.000 1.111 323 R CA 1.378 57.152 56.100 -0.543 0.000 0.976 323 R CB -0.198 29.569 30.300 -0.889 0.000 0.870 323 R HN 0.601 nan 8.270 nan 0.000 0.445 324 Q N 0.484 120.050 119.800 -0.389 0.000 2.061 324 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 324 Q C 1.852 177.813 176.000 -0.065 0.000 0.984 324 Q CA 1.881 57.549 55.803 -0.225 0.000 0.846 324 Q CB -0.153 28.490 28.738 -0.159 0.000 0.902 324 Q HN 0.301 nan 8.270 nan 0.000 0.421 325 Q N -0.027 119.741 119.800 -0.054 0.000 1.990 325 Q HA -0.045 4.296 4.340 0.003 0.000 0.200 325 Q C 2.407 178.444 176.000 0.061 0.000 0.980 325 Q CA 1.801 57.609 55.803 0.008 0.000 0.832 325 Q CB -0.620 28.122 28.738 0.007 0.000 0.897 325 Q HN 0.427 nan 8.270 nan 0.000 0.427 326 S N 0.873 116.630 115.700 0.095 0.000 2.400 326 S HA -0.107 4.364 4.470 0.003 0.000 0.232 326 S C 1.698 176.478 174.600 0.300 0.000 1.025 326 S CA 0.922 59.264 58.200 0.236 0.000 0.993 326 S CB -0.291 63.110 63.200 0.334 0.000 0.808 326 S HN 0.203 nan 8.310 nan 0.000 0.478 327 F N 1.692 121.556 119.950 -0.143 0.000 2.186 327 F HA 0.048 4.578 4.527 0.005 0.000 0.299 327 F C 2.496 178.290 175.800 -0.009 0.000 1.090 327 F CA 0.292 58.236 58.000 -0.092 0.000 1.307 327 F CB -1.018 37.894 39.000 -0.146 0.000 1.019 327 F HN 0.192 nan 8.300 nan 0.000 0.489 328 A N -0.602 122.268 122.820 0.085 0.000 1.930 328 A HA -0.019 4.303 4.320 0.003 0.000 0.215 328 A C 2.313 179.799 177.584 -0.164 0.000 1.176 328 A CA 1.382 53.286 52.037 -0.222 0.000 0.632 328 A CB -1.020 17.915 19.000 -0.109 0.000 0.819 328 A HN 0.142 nan 8.150 nan 0.000 0.445 329 V N -0.068 119.815 119.914 -0.051 0.000 2.358 329 V HA -0.193 3.929 4.120 0.003 0.000 0.246 329 V C 2.969 178.985 176.094 -0.131 0.000 1.047 329 V CA 1.816 64.076 62.300 -0.066 0.000 1.035 329 V CB -1.187 30.621 31.823 -0.026 0.000 0.658 329 V HN 0.560 nan 8.190 nan 0.000 0.452 330 A N -0.028 122.705 122.820 -0.145 0.000 2.014 330 A HA 0.048 4.369 4.320 0.003 0.000 0.218 330 A C 2.368 179.855 177.584 -0.162 0.000 1.163 330 A CA 1.641 53.473 52.037 -0.342 0.000 0.652 330 A CB -0.555 18.193 19.000 -0.420 0.000 0.808 330 A HN 0.542 nan 8.150 nan 0.000 0.449 331 A N -0.390 122.366 122.820 -0.106 0.000 1.969 331 A HA -0.158 4.163 4.320 0.003 0.000 0.218 331 A C 1.926 179.458 177.584 -0.086 0.000 1.169 331 A CA 1.670 53.647 52.037 -0.100 0.000 0.635 331 A CB -0.440 18.384 19.000 -0.294 0.000 0.810 331 A HN 0.487 nan 8.150 nan 0.000 0.445 332 D N 0.139 120.473 120.400 -0.109 0.000 2.117 332 D HA -0.072 4.570 4.640 0.003 0.000 0.197 332 D C 2.151 178.435 176.300 -0.026 0.000 0.987 332 D CA 1.356 55.319 54.000 -0.061 0.000 0.829 332 D CB -0.065 40.698 40.800 -0.061 0.000 0.961 332 D HN 0.339 nan 8.370 nan 0.000 0.460 333 A N -0.059 122.739 122.820 -0.035 0.000 1.898 333 A HA -0.131 4.190 4.320 0.003 0.000 0.216 333 A C 2.368 179.978 177.584 0.043 0.000 1.181 333 A CA 2.169 54.211 52.037 0.009 0.000 0.620 333 A CB -0.846 18.161 19.000 0.013 0.000 0.819 333 A HN 0.282 nan 8.150 nan 0.000 0.442 334 T N -0.539 114.039 114.554 0.041 0.000 2.821 334 T HA -0.126 4.226 4.350 0.003 0.000 0.267 334 T C 1.822 176.552 174.700 0.050 0.000 1.046 334 T CA 1.357 63.493 62.100 0.061 0.000 1.139 334 T CB -0.214 68.694 68.868 0.066 0.000 0.871 334 T HN 0.667 nan 8.240 nan 0.000 0.454 335 E N 0.848 121.071 120.200 0.038 0.000 2.110 335 E HA -0.118 4.234 4.350 0.003 0.000 0.193 335 E C 2.208 178.834 176.600 0.042 0.000 0.988 335 E CA 1.042 57.466 56.400 0.041 0.000 0.804 335 E CB -0.014 29.706 29.700 0.034 0.000 0.745 335 E HN 0.356 nan 8.360 nan 0.000 0.458 336 S N -0.361 115.362 115.700 0.039 0.000 2.406 336 S HA -0.115 4.357 4.470 0.003 0.000 0.228 336 S C 1.997 176.629 174.600 0.053 0.000 1.020 336 S CA 0.688 58.915 58.200 0.045 0.000 0.965 336 S CB -0.146 63.077 63.200 0.038 0.000 0.798 336 S HN 0.431 nan 8.310 nan 0.000 0.488 337 C N 1.823 121.155 119.300 0.054 0.000 2.446 337 C HA 0.003 4.464 4.460 0.003 0.000 0.277 337 C C 2.531 177.555 174.990 0.057 0.000 1.275 337 C CA 0.443 59.495 59.018 0.057 0.000 1.727 337 C CB -1.075 26.702 27.740 0.061 0.000 2.010 337 C HN 0.624 nan 8.230 nan 0.000 0.486 338 E N 0.584 120.816 120.200 0.053 0.000 2.268 338 E HA -0.167 4.185 4.350 0.003 0.000 0.195 338 E C 1.401 178.037 176.600 0.060 0.000 0.995 338 E CA 0.882 57.312 56.400 0.050 0.000 0.836 338 E CB -0.154 29.571 29.700 0.042 0.000 0.763 338 E HN 0.652 nan 8.360 nan 0.000 0.491 339 D N 0.547 120.988 120.400 0.067 0.000 2.103 339 D HA -0.090 4.552 4.640 0.003 0.000 0.199 339 D C 1.989 178.352 176.300 0.105 0.000 0.978 339 D CA 0.672 54.724 54.000 0.087 0.000 0.829 339 D CB -0.060 40.792 40.800 0.087 0.000 0.981 339 D HN 0.060 nan 8.370 nan 0.000 0.464 340 R N 0.798 121.351 120.500 0.089 0.000 2.091 340 R HA -0.066 4.275 4.340 0.003 0.000 0.238 340 R C 2.439 178.801 176.300 0.103 0.000 1.136 340 R CA 0.430 56.583 56.100 0.089 0.000 0.959 340 R CB -1.072 29.269 30.300 0.068 0.000 0.856 340 R HN 0.157 nan 8.270 nan 0.000 0.437 341 V N 1.530 121.500 119.914 0.093 0.000 2.332 341 V HA -0.249 3.873 4.120 0.003 0.000 0.248 341 V C 2.536 178.712 176.094 0.137 0.000 1.055 341 V CA 1.980 64.341 62.300 0.101 0.000 1.038 341 V CB -0.778 31.085 31.823 0.067 0.000 0.651 341 V HN 0.370 nan 8.190 nan 0.000 0.450 342 A N -1.156 121.740 122.820 0.127 0.000 2.015 342 A HA -0.101 4.220 4.320 0.003 0.000 0.219 342 A C 2.194 179.918 177.584 0.234 0.000 1.163 342 A CA 1.588 53.718 52.037 0.155 0.000 0.646 342 A CB -0.347 18.719 19.000 0.111 0.000 0.806 342 A HN 0.512 nan 8.150 nan 0.000 0.448 343 L N -0.991 120.361 121.223 0.215 0.000 2.162 343 L HA -0.060 4.281 4.340 0.003 0.000 0.205 343 L C 2.532 179.520 176.870 0.197 0.000 1.086 343 L CA 1.574 56.550 54.840 0.227 0.000 0.778 343 L CB -0.228 41.937 42.059 0.175 0.000 0.928 343 L HN 0.377 nan 8.230 nan 0.000 0.446 344 T N -0.845 113.817 114.554 0.181 0.000 2.803 344 T HA -0.285 4.066 4.350 0.003 0.000 0.269 344 T C 1.445 176.268 174.700 0.206 0.000 1.052 344 T CA 1.463 63.660 62.100 0.161 0.000 1.136 344 T CB -0.440 68.515 68.868 0.144 0.000 0.864 344 T HN 0.567 nan 8.240 nan 0.000 0.467 345 W N 2.495 123.839 121.300 0.073 0.000 2.374 345 W HA -0.139 4.524 4.660 0.005 0.000 0.288 345 W C 1.563 178.136 176.519 0.090 0.000 1.218 345 W CA 0.733 58.122 57.345 0.073 0.000 1.245 345 W CB -0.274 29.226 29.460 0.067 0.000 1.126 345 W HN 0.245 nan 8.180 nan 0.000 0.545 346 N N 0.662 119.427 118.700 0.109 0.000 2.244 346 N HA -0.168 4.574 4.740 0.003 0.000 0.183 346 N C 1.185 176.696 175.510 0.002 0.000 1.016 346 N CA 1.276 54.348 53.050 0.036 0.000 0.866 346 N CB -0.753 37.831 38.487 0.161 0.000 0.980 346 N HN 0.289 nan 8.380 nan 0.000 0.430 347 N N 0.812 119.531 118.700 0.030 0.000 2.270 347 N HA -0.044 4.697 4.740 0.003 0.000 0.181 347 N C 1.614 177.109 175.510 -0.024 0.000 1.016 347 N CA 0.346 53.413 53.050 0.028 0.000 0.870 347 N CB -0.112 38.404 38.487 0.049 0.000 0.979 347 N HN 0.115 nan 8.380 nan 0.000 0.431 348 L N 1.291 122.461 121.223 -0.087 0.000 2.093 348 L HA 0.005 4.347 4.340 0.003 0.000 0.208 348 L C 2.377 179.105 176.870 -0.236 0.000 1.085 348 L CA 1.234 55.981 54.840 -0.154 0.000 0.755 348 L CB -0.646 41.303 42.059 -0.183 0.000 0.904 348 L HN 0.070 nan 8.230 nan 0.000 0.435 349 R N -0.801 119.496 120.500 -0.338 0.000 2.148 349 R HA -0.104 4.238 4.340 0.003 0.000 0.223 349 R C 2.256 178.522 176.300 -0.056 0.000 1.088 349 R CA 0.649 56.592 56.100 -0.262 0.000 0.985 349 R CB 0.057 30.161 30.300 -0.327 0.000 0.880 349 R HN 0.112 nan 8.270 nan 0.000 0.451 350 K N -0.201 120.196 120.400 -0.005 0.000 2.097 350 K HA -0.069 4.253 4.320 0.003 0.000 0.205 350 K C 1.496 178.107 176.600 0.018 0.000 1.050 350 K CA 1.674 58.010 56.287 0.082 0.000 0.938 350 K CB 0.056 32.630 32.500 0.125 0.000 0.718 350 K HN 0.182 nan 8.250 nan 0.000 0.442 351 T N 2.095 116.640 114.554 -0.014 0.000 2.737 351 T HA -0.149 4.202 4.350 0.003 0.000 0.265 351 T C 1.835 176.530 174.700 -0.009 0.000 1.038 351 T CA 0.965 63.053 62.100 -0.021 0.000 1.144 351 T CB -0.225 68.624 68.868 -0.031 0.000 0.866 351 T HN 0.107 nan 8.240 nan 0.000 0.434 352 L N 1.073 122.283 121.223 -0.022 0.000 2.012 352 L HA -0.036 4.306 4.340 0.003 0.000 0.210 352 L C 2.221 179.140 176.870 0.082 0.000 1.073 352 L CA 1.619 56.468 54.840 0.015 0.000 0.748 352 L CB -0.687 41.358 42.059 -0.024 0.000 0.891 352 L HN 0.237 nan 8.230 nan 0.000 0.431 353 L N -1.864 119.395 121.223 0.061 0.000 2.042 353 L HA -0.244 4.098 4.340 0.003 0.000 0.210 353 L C 2.439 179.281 176.870 -0.047 0.000 1.076 353 L CA 1.219 56.094 54.840 0.058 0.000 0.749 353 L CB -0.784 41.265 42.059 -0.016 0.000 0.893 353 L HN 0.130 nan 8.230 nan 0.000 0.432 354 V N -0.551 119.289 119.914 -0.123 0.000 2.282 354 V HA -0.367 3.754 4.120 0.003 0.000 0.249 354 V C 2.438 178.495 176.094 -0.062 0.000 1.057 354 V CA 2.356 64.556 62.300 -0.166 0.000 1.032 354 V CB -0.728 31.009 31.823 -0.143 0.000 0.645 354 V HN 0.510 nan 8.190 nan 0.000 0.447 355 H N -0.264 118.768 119.070 -0.063 0.000 2.333 355 H HA -0.114 4.444 4.556 0.004 0.000 0.302 355 H C 2.429 177.754 175.328 -0.004 0.000 1.075 355 H CA 1.953 57.978 56.048 -0.038 0.000 1.348 355 H CB 0.008 29.752 29.762 -0.031 0.000 1.393 355 H HN 0.434 nan 8.280 nan 0.000 0.509 356 Q N -0.345 119.550 119.800 0.157 0.000 2.096 356 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 356 Q C 2.471 178.548 176.000 0.129 0.000 0.982 356 Q CA 1.260 57.142 55.803 0.131 0.000 0.850 356 Q CB -0.133 28.733 28.738 0.214 0.000 0.901 356 Q HN 0.606 nan 8.270 nan 0.000 0.422 357 A N 0.947 123.907 122.820 0.234 0.000 1.898 357 A HA -0.171 4.150 4.320 0.003 0.000 0.216 357 A C 2.239 179.818 177.584 -0.007 0.000 1.181 357 A CA 1.702 53.879 52.037 0.233 0.000 0.620 357 A CB -0.538 18.480 19.000 0.029 0.000 0.819 357 A HN 0.459 nan 8.150 nan 0.000 0.442 358 S N -0.682 114.943 115.700 -0.125 0.000 2.453 358 S HA -0.075 4.397 4.470 0.003 0.000 0.231 358 S C 1.530 176.003 174.600 -0.212 0.000 1.005 358 S CA 1.073 59.153 58.200 -0.200 0.000 0.949 358 S CB -0.190 62.862 63.200 -0.247 0.000 0.774 358 S HN 0.495 nan 8.310 nan 0.000 0.510 359 E N 1.507 121.573 120.200 -0.224 0.000 2.152 359 E HA 0.093 4.445 4.350 0.003 0.000 0.192 359 E C 1.442 177.977 176.600 -0.109 0.000 0.983 359 E CA 0.891 57.181 56.400 -0.184 0.000 0.818 359 E CB -0.395 29.210 29.700 -0.157 0.000 0.758 359 E HN 0.770 nan 8.360 nan 0.000 0.467 360 G N 0.919 109.673 108.800 -0.077 0.000 2.151 360 G HA2 -0.226 3.735 3.960 0.003 0.000 0.156 360 G HA3 -0.226 3.735 3.960 0.003 0.000 0.156 360 G C 0.664 175.522 174.900 -0.070 0.000 1.017 360 G CA 0.385 45.454 45.100 -0.051 0.000 0.686 360 G HN 0.267 nan 8.290 nan 0.000 0.503 361 L N -0.744 120.395 121.223 -0.141 0.000 2.156 361 L HA 0.385 4.727 4.340 0.003 0.000 0.208 361 L C 2.101 178.729 176.870 -0.404 0.000 1.095 361 L CA 2.092 56.728 54.840 -0.340 0.000 0.770 361 L CB -0.233 41.483 42.059 -0.571 0.000 0.914 361 L HN 0.305 nan 8.230 nan 0.000 0.439 362 F N -1.598 118.369 119.950 0.029 0.000 2.695 362 F HA 0.091 4.620 4.527 0.002 0.000 0.303 362 F C 1.812 177.655 175.800 0.072 0.000 1.091 362 F CA -0.349 57.693 58.000 0.069 0.000 1.300 362 F CB -0.350 38.713 39.000 0.105 0.000 1.071 362 F HN -0.010 nan 8.300 nan 0.000 0.578 363 D N 1.516 122.007 120.400 0.152 0.000 2.248 363 D HA -0.251 4.390 4.640 0.003 0.000 0.189 363 D C 1.076 177.447 176.300 0.118 0.000 1.011 363 D CA 2.005 56.065 54.000 0.100 0.000 0.868 363 D CB -0.453 40.366 40.800 0.032 0.000 0.931 363 D HN 0.410 nan 8.370 nan 0.000 0.449 364 N N -0.772 117.991 118.700 0.104 0.000 2.351 364 N HA 0.097 4.839 4.740 0.003 0.000 0.254 364 N C -1.032 174.550 175.510 0.121 0.000 1.241 364 N CA -0.218 52.896 53.050 0.107 0.000 0.883 364 N CB 0.658 39.187 38.487 0.069 0.000 1.202 364 N HN -0.149 nan 8.380 nan 0.000 0.512 365 D N -0.189 120.314 120.400 0.171 0.000 2.634 365 D HA 0.228 4.870 4.640 0.003 0.000 0.318 365 D C 0.215 176.687 176.300 0.286 0.000 1.226 365 D CA -0.231 53.886 54.000 0.194 0.000 0.899 365 D CB 0.438 41.334 40.800 0.160 0.000 1.025 365 D HN 0.106 nan 8.370 nan 0.000 0.501 366 T N -1.198 113.492 114.554 0.226 0.000 3.023 366 T HA 0.028 4.380 4.350 0.003 0.000 0.266 366 T C 1.956 176.735 174.700 0.131 0.000 1.093 366 T CA 0.753 62.983 62.100 0.217 0.000 1.129 366 T CB 0.192 69.174 68.868 0.191 0.000 0.899 366 T HN 0.385 nan 8.240 nan 0.000 0.491 367 G N 1.431 110.299 108.800 0.114 0.000 2.418 367 G HA2 -0.049 3.912 3.960 0.003 0.000 0.217 367 G HA3 -0.049 3.912 3.960 0.003 0.000 0.217 367 G C 1.778 176.737 174.900 0.098 0.000 1.158 367 G CA 0.799 45.941 45.100 0.070 0.000 0.771 367 G HN 0.577 nan 8.290 nan 0.000 0.545 368 A N 0.170 123.101 122.820 0.185 0.000 1.897 368 A HA 0.190 4.512 4.320 0.003 0.000 0.215 368 A C 2.332 180.059 177.584 0.239 0.000 1.181 368 A CA 1.456 53.640 52.037 0.245 0.000 0.620 368 A CB -0.387 18.825 19.000 0.353 0.000 0.821 368 A HN 0.383 nan 8.150 nan 0.000 0.443 369 L N -0.920 120.419 121.223 0.193 0.000 2.056 369 L HA -0.056 4.285 4.340 0.003 0.000 0.207 369 L C 2.229 179.234 176.870 0.224 0.000 1.078 369 L CA 1.530 56.368 54.840 -0.004 0.000 0.749 369 L CB -0.429 41.539 42.059 -0.151 0.000 0.901 369 L HN 0.332 nan 8.230 nan 0.000 0.433 370 L N -1.307 119.962 121.223 0.076 0.000 2.083 370 L HA -0.187 4.155 4.340 0.003 0.000 0.209 370 L C 2.697 179.542 176.870 -0.042 0.000 1.083 370 L CA 1.991 56.728 54.840 -0.172 0.000 0.752 370 L CB -0.658 41.228 42.059 -0.289 0.000 0.899 370 L HN 0.424 nan 8.230 nan 0.000 0.433 371 S N -1.257 114.447 115.700 0.007 0.000 2.371 371 S HA -0.096 4.376 4.470 0.003 0.000 0.224 371 S C 1.993 176.619 174.600 0.043 0.000 1.029 371 S CA 1.098 59.294 58.200 -0.006 0.000 0.978 371 S CB -0.260 62.955 63.200 0.024 0.000 0.833 371 S HN 0.437 nan 8.310 nan 0.000 0.466 372 L N 0.896 122.201 121.223 0.136 0.000 2.141 372 L HA 0.067 4.408 4.340 0.003 0.000 0.209 372 L C 2.728 179.720 176.870 0.203 0.000 1.094 372 L CA 1.029 55.986 54.840 0.194 0.000 0.763 372 L CB -0.769 41.447 42.059 0.261 0.000 0.908 372 L HN 0.465 nan 8.230 nan 0.000 0.437 373 G N -0.342 108.586 108.800 0.214 0.000 2.422 373 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 373 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 373 G C 1.736 176.746 174.900 0.183 0.000 1.146 373 G CA 0.331 45.447 45.100 0.026 0.000 0.769 373 G HN 0.258 nan 8.290 nan 0.000 0.547 374 R N 0.084 120.583 120.500 -0.002 0.000 2.081 374 R HA -0.050 4.291 4.340 0.003 0.000 0.235 374 R C 2.446 178.672 176.300 -0.123 0.000 1.131 374 R CA 1.363 57.267 56.100 -0.326 0.000 0.960 374 R CB -0.306 29.675 30.300 -0.531 0.000 0.856 374 R HN 0.508 nan 8.270 nan 0.000 0.436 375 E N 0.242 120.416 120.200 -0.043 0.000 2.077 375 E HA -0.188 4.163 4.350 0.003 0.000 0.193 375 E C 1.859 178.466 176.600 0.011 0.000 0.989 375 E CA 1.091 57.489 56.400 -0.002 0.000 0.800 375 E CB 0.176 29.904 29.700 0.048 0.000 0.746 375 E HN 0.130 nan 8.360 nan 0.000 0.452 376 M N -0.218 119.407 119.600 0.041 0.000 2.229 376 M HA -0.080 4.402 4.480 0.003 0.000 0.264 376 M C 2.112 178.322 176.300 -0.150 0.000 1.063 376 M CA 1.024 56.355 55.300 0.053 0.000 1.114 376 M CB -0.943 31.783 32.600 0.211 0.000 1.387 376 M HN 0.184 nan 8.290 nan 0.000 0.420 377 F N 1.429 121.077 119.950 -0.502 0.000 2.146 377 F HA -0.135 4.394 4.527 0.003 0.000 0.298 377 F C 2.389 177.915 175.800 -0.455 0.000 1.096 377 F CA 1.573 59.071 58.000 -0.838 0.000 1.275 377 F CB -0.177 38.359 39.000 -0.772 0.000 1.008 377 F HN 0.030 nan 8.300 nan 0.000 0.480 378 R N 0.134 120.494 120.500 -0.233 0.000 2.120 378 R HA -0.121 4.221 4.340 0.003 0.000 0.234 378 R C 2.239 178.419 176.300 -0.200 0.000 1.123 378 R CA 1.642 57.611 56.100 -0.220 0.000 0.975 378 R CB -0.548 29.692 30.300 -0.100 0.000 0.866 378 R HN 0.367 nan 8.270 nan 0.000 0.446 379 L N 0.420 121.571 121.223 -0.119 0.000 2.093 379 L HA -0.142 4.200 4.340 0.003 0.000 0.208 379 L C 2.312 179.171 176.870 -0.018 0.000 1.085 379 L CA 1.269 56.128 54.840 0.032 0.000 0.755 379 L CB -0.354 41.773 42.059 0.113 0.000 0.904 379 L HN 0.245 nan 8.230 nan 0.000 0.435 380 E N 0.050 120.112 120.200 -0.230 0.000 2.110 380 E HA -0.233 4.118 4.350 0.003 0.000 0.193 380 E C 2.135 178.518 176.600 -0.361 0.000 0.988 380 E CA 1.098 57.312 56.400 -0.310 0.000 0.804 380 E CB 0.038 29.464 29.700 -0.456 0.000 0.745 380 E HN 0.342 nan 8.360 nan 0.000 0.458 381 I N 0.393 120.673 120.570 -0.484 0.000 2.617 381 I HA -0.186 3.985 4.170 0.003 0.000 0.256 381 I C 1.773 177.741 176.117 -0.250 0.000 1.167 381 I CA 0.510 61.555 61.300 -0.425 0.000 1.469 381 I CB 0.192 37.868 38.000 -0.540 0.000 1.098 381 I HN 0.059 nan 8.210 nan 0.000 0.436 382 L N -0.055 121.079 121.223 -0.148 0.000 2.217 382 L HA -0.117 4.225 4.340 0.003 0.000 0.211 382 L C 2.294 179.217 176.870 0.089 0.000 1.107 382 L CA 1.516 56.336 54.840 -0.034 0.000 0.783 382 L CB -0.770 41.349 42.059 0.101 0.000 0.919 382 L HN 0.266 nan 8.230 nan 0.000 0.442 383 E N -0.549 119.633 120.200 -0.029 0.000 2.106 383 E HA -0.197 4.155 4.350 0.003 0.000 0.192 383 E C 1.460 177.980 176.600 -0.133 0.000 0.984 383 E CA 1.177 57.457 56.400 -0.199 0.000 0.806 383 E CB 0.008 29.515 29.700 -0.322 0.000 0.750 383 E HN 0.526 nan 8.360 nan 0.000 0.458 384 D N 0.530 120.845 120.400 -0.142 0.000 2.183 384 D HA -0.101 4.541 4.640 0.003 0.000 0.203 384 D C 1.784 178.017 176.300 -0.112 0.000 0.969 384 D CA 0.627 54.554 54.000 -0.121 0.000 0.842 384 D CB -0.018 40.700 40.800 -0.137 0.000 0.957 384 D HN 0.129 nan 8.370 nan 0.000 0.484 385 I N 0.978 121.457 120.570 -0.152 0.000 2.756 385 I HA -0.146 4.026 4.170 0.003 0.000 0.262 385 I C 2.158 178.203 176.117 -0.120 0.000 1.225 385 I CA 0.498 61.676 61.300 -0.202 0.000 1.472 385 I CB 0.030 37.782 38.000 -0.412 0.000 1.094 385 I HN -0.098 nan 8.210 nan 0.000 0.454 386 A N -0.642 122.157 122.820 -0.036 0.000 1.993 386 A HA 0.083 4.404 4.320 0.003 0.000 0.207 386 A C 2.171 179.773 177.584 0.029 0.000 1.224 386 A CA 0.074 52.147 52.037 0.060 0.000 0.749 386 A CB -0.113 18.975 19.000 0.146 0.000 0.884 386 A HN 0.110 nan 8.150 nan 0.000 0.467 387 R N 0.811 121.303 120.500 -0.012 0.000 2.377 387 R HA -0.111 4.231 4.340 0.003 0.000 0.207 387 R C 0.497 176.793 176.300 -0.006 0.000 1.075 387 R CA 1.481 57.571 56.100 -0.016 0.000 1.035 387 R CB -0.112 30.165 30.300 -0.039 0.000 0.857 387 R HN 0.824 nan 8.270 nan 0.000 0.475 388 D N -1.414 118.985 120.400 -0.002 0.000 2.469 388 D HA -0.028 4.613 4.640 0.003 0.000 0.240 388 D C 1.207 177.518 176.300 0.018 0.000 1.087 388 D CA -0.036 53.965 54.000 0.002 0.000 0.876 388 D CB -0.133 40.662 40.800 -0.008 0.000 1.160 388 D HN -0.128 nan 8.370 nan 0.000 0.497 389 K N 1.640 122.060 120.400 0.033 0.000 2.280 389 K HA 0.028 4.349 4.320 0.003 0.000 0.202 389 K C 1.281 177.907 176.600 0.044 0.000 1.047 389 K CA 0.904 57.222 56.287 0.051 0.000 0.942 389 K CB -0.528 32.027 32.500 0.091 0.000 0.739 389 K HN 0.412 nan 8.250 nan 0.000 0.457 399 I N 0.856 121.474 120.570 0.081 0.000 3.334 399 I HA 0.082 4.253 4.170 0.003 0.000 0.282 399 I C 1.501 177.723 176.117 0.177 0.000 1.313 399 I CA 1.058 62.430 61.300 0.119 0.000 1.396 399 I CB -0.713 37.334 38.000 0.078 0.000 1.054 399 I HN 0.165 nan 8.210 nan 0.000 0.495 400 E N 1.177 121.453 120.200 0.127 0.000 2.396 400 E HA -0.187 4.165 4.350 0.003 0.000 0.200 400 E C 2.000 178.661 176.600 0.102 0.000 1.023 400 E CA 1.162 57.629 56.400 0.111 0.000 0.857 400 E CB -0.572 29.169 29.700 0.068 0.000 0.775 400 E HN 0.504 nan 8.360 nan 0.000 0.525 401 V N 0.567 120.559 119.914 0.130 0.000 2.427 401 V HA -0.256 3.866 4.120 0.003 0.000 0.248 401 V C 2.109 178.370 176.094 0.277 0.000 1.051 401 V CA 1.893 64.276 62.300 0.138 0.000 1.048 401 V CB -0.570 31.355 31.823 0.171 0.000 0.666 401 V HN 0.501 nan 8.190 nan 0.000 0.456 402 Y N -0.050 120.367 120.300 0.195 0.000 2.181 402 Y HA -0.182 4.370 4.550 0.002 0.000 0.288 402 Y C 2.272 178.269 175.900 0.161 0.000 1.146 402 Y CA 2.214 60.432 58.100 0.197 0.000 1.164 402 Y CB -0.198 38.318 38.460 0.094 0.000 0.982 402 Y HN 0.240 nan 8.280 nan 0.000 0.515 403 L N 0.505 121.727 121.223 -0.002 0.000 2.131 403 L HA -0.148 4.194 4.340 0.003 0.000 0.210 403 L C 2.299 179.107 176.870 -0.104 0.000 1.092 403 L CA 2.066 56.843 54.840 -0.104 0.000 0.759 403 L CB -1.413 40.677 42.059 0.051 0.000 0.903 403 L HN 0.501 nan 8.230 nan 0.000 0.435 404 A N -0.637 122.145 122.820 -0.064 0.000 1.897 404 A HA -0.201 4.120 4.320 0.003 0.000 0.215 404 A C 1.967 179.452 177.584 -0.164 0.000 1.181 404 A CA 1.144 53.106 52.037 -0.126 0.000 0.620 404 A CB -0.798 18.096 19.000 -0.175 0.000 0.821 404 A HN 0.386 nan 8.150 nan 0.000 0.443 405 F N 0.086 119.967 119.950 -0.115 0.000 2.102 405 F HA -0.197 4.331 4.527 0.002 0.000 0.298 405 F C 2.667 178.374 175.800 -0.156 0.000 1.105 405 F CA 1.952 59.883 58.000 -0.115 0.000 1.239 405 F CB -0.532 38.411 39.000 -0.095 0.000 0.991 405 F HN 0.349 nan 8.300 nan 0.000 0.474 406 Q N -0.152 119.601 119.800 -0.079 0.000 2.096 406 Q HA -0.201 4.140 4.340 0.003 0.000 0.204 406 Q C 1.977 177.933 176.000 -0.072 0.000 0.982 406 Q CA 2.383 58.096 55.803 -0.150 0.000 0.850 406 Q CB -0.218 28.311 28.738 -0.348 0.000 0.901 406 Q HN 0.377 nan 8.270 nan 0.000 0.422 407 T N 0.996 115.506 114.554 -0.073 0.000 2.674 407 T HA -0.146 4.206 4.350 0.003 0.000 0.265 407 T C 1.829 176.509 174.700 -0.032 0.000 1.039 407 T CA 1.545 63.617 62.100 -0.046 0.000 1.150 407 T CB -0.095 68.743 68.868 -0.050 0.000 0.864 407 T HN 0.286 nan 8.240 nan 0.000 0.427 408 M N 0.685 120.261 119.600 -0.039 0.000 2.200 408 M HA 0.163 4.644 4.480 0.003 0.000 0.265 408 M C 1.955 178.253 176.300 -0.003 0.000 1.066 408 M CA 1.214 56.496 55.300 -0.030 0.000 1.127 408 M CB -1.051 31.515 32.600 -0.056 0.000 1.379 408 M HN 0.227 nan 8.290 nan 0.000 0.420 409 L N -0.186 121.047 121.223 0.016 0.000 2.612 409 L HA 0.135 4.477 4.340 0.003 0.000 0.230 409 L C 2.391 179.264 176.870 0.005 0.000 1.140 409 L CA -0.343 54.510 54.840 0.023 0.000 0.896 409 L CB -0.663 41.427 42.059 0.051 0.000 1.065 409 L HN 0.161 nan 8.230 nan 0.000 0.447 410 A N 0.234 123.054 122.820 0.000 0.000 1.933 410 A HA -0.228 4.093 4.320 0.003 0.000 0.218 410 A C 2.314 179.902 177.584 0.006 0.000 1.175 410 A CA 1.810 53.849 52.037 0.003 0.000 0.628 410 A CB -0.183 18.821 19.000 0.006 0.000 0.814 410 A HN 0.494 nan 8.150 nan 0.000 0.444 411 E N -0.760 119.442 120.200 0.003 0.000 2.140 411 E HA -0.075 4.277 4.350 0.003 0.000 0.191 411 E C 2.007 178.606 176.600 -0.001 0.000 0.973 411 E CA 0.814 57.216 56.400 0.003 0.000 0.829 411 E CB -0.036 29.666 29.700 0.002 0.000 0.781 411 E HN 0.576 nan 8.360 nan 0.000 0.466 412 K N 0.123 120.522 120.400 -0.001 0.000 2.103 412 K HA 0.011 4.332 4.320 0.003 0.000 0.204 412 K C 1.703 178.296 176.600 -0.011 0.000 1.052 412 K CA 0.726 57.010 56.287 -0.004 0.000 0.945 412 K CB 0.221 32.722 32.500 0.002 0.000 0.722 412 K HN 0.144 nan 8.250 nan 0.000 0.443 413 L N 0.597 121.813 121.223 -0.013 0.000 2.693 413 L HA 0.167 4.509 4.340 0.003 0.000 0.235 413 L C -0.633 176.222 176.870 -0.026 0.000 1.127 413 L CA -0.113 54.712 54.840 -0.025 0.000 0.914 413 L CB 0.321 42.362 42.059 -0.029 0.000 1.193 413 L HN 0.197 nan 8.230 nan 0.000 0.502 414 Q N 0.816 120.609 119.800 -0.013 0.000 2.432 414 Q HA -0.168 4.173 4.340 0.003 0.000 0.349 414 Q C -1.231 174.772 176.000 0.006 0.000 1.441 414 Q CA 0.246 56.047 55.803 -0.004 0.000 0.926 414 Q CB -1.082 27.648 28.738 -0.012 0.000 1.124 414 Q HN 0.113 nan 8.270 nan 0.000 0.331 415 L N 0.386 121.619 121.223 0.017 0.000 2.362 415 L HA 0.423 4.765 4.340 0.003 0.000 0.275 415 L C 0.574 177.477 176.870 0.054 0.000 0.998 415 L CA 0.187 55.046 54.840 0.032 0.000 0.820 415 L CB 2.082 44.153 42.059 0.019 0.000 1.270 415 L HN 0.302 nan 8.230 nan 0.000 0.415 416 S N 1.086 116.835 115.700 0.082 0.000 2.526 416 S HA 0.449 4.920 4.470 0.003 0.000 0.247 416 S C 0.067 174.763 174.600 0.159 0.000 1.076 416 S CA -0.103 58.163 58.200 0.110 0.000 1.105 416 S CB -0.464 62.808 63.200 0.119 0.000 0.793 416 S HN 0.808 nan 8.310 nan 0.000 0.458 428 S N -0.743 114.930 115.700 -0.045 0.000 1.289 428 S HA -0.154 4.318 4.470 0.003 0.000 0.253 428 S C 1.684 176.253 174.600 -0.051 0.000 0.595 428 S CA 1.551 59.727 58.200 -0.039 0.000 1.069 428 S CB -2.167 61.012 63.200 -0.035 0.000 0.855 428 S HN 2.066 nan 8.310 nan 0.000 0.490 429 G N 3.659 112.409 108.800 -0.085 0.000 2.629 429 G HA2 0.468 4.429 3.960 0.003 0.000 0.213 429 G HA3 0.468 4.429 3.960 0.003 0.000 0.213 429 G C 0.906 175.742 174.900 -0.107 0.000 1.425 429 G CA 2.024 47.061 45.100 -0.104 0.000 0.929 429 G HN 1.756 nan 8.290 nan 0.000 0.527 430 V N -2.781 117.031 119.914 -0.171 0.000 3.240 430 V HA 0.669 4.790 4.120 0.003 0.000 0.306 430 V C 0.364 176.391 176.094 -0.113 0.000 1.227 430 V CA -0.674 61.547 62.300 -0.132 0.000 1.047 430 V CB 0.801 32.536 31.823 -0.146 0.000 1.203 430 V HN 0.379 nan 8.190 nan 0.000 0.471 431 T N 0.587 115.100 114.554 -0.067 0.000 2.900 431 T HA 0.402 4.754 4.350 0.003 0.000 0.307 431 T C 1.340 176.010 174.700 -0.050 0.000 1.065 431 T CA 0.344 62.418 62.100 -0.042 0.000 1.105 431 T CB 1.077 69.937 68.868 -0.012 0.000 0.979 431 T HN 1.215 nan 8.240 nan 0.000 0.544 432 A N 2.412 125.211 122.820 -0.035 0.000 2.015 432 A HA -0.119 4.202 4.320 0.003 0.000 0.219 432 A C 2.081 179.661 177.584 -0.007 0.000 1.163 432 A CA 1.449 53.468 52.037 -0.029 0.000 0.646 432 A CB -0.669 18.318 19.000 -0.022 0.000 0.806 432 A HN 0.891 nan 8.150 nan 0.000 0.448 433 N N -0.482 118.220 118.700 0.004 0.000 2.422 433 N HA -0.054 4.688 4.740 0.003 0.000 0.181 433 N C 0.475 176.011 175.510 0.044 0.000 1.080 433 N CA 1.083 54.145 53.050 0.020 0.000 0.893 433 N CB -0.387 38.109 38.487 0.015 0.000 0.973 433 N HN 0.278 nan 8.380 nan 0.000 0.456 434 D N 0.693 121.125 120.400 0.053 0.000 2.219 434 D HA -0.011 4.631 4.640 0.003 0.000 0.205 434 D C 1.788 178.219 176.300 0.219 0.000 0.970 434 D CA 0.495 54.569 54.000 0.124 0.000 0.851 434 D CB 0.021 40.894 40.800 0.121 0.000 0.943 434 D HN 0.324 nan 8.370 nan 0.000 0.488 435 L N 0.573 121.889 121.223 0.156 0.000 2.201 435 L HA -0.093 4.249 4.340 0.003 0.000 0.212 435 L C 2.354 179.298 176.870 0.122 0.000 1.105 435 L CA 0.714 55.669 54.840 0.192 0.000 0.775 435 L CB -0.160 41.948 42.059 0.082 0.000 0.913 435 L HN -0.082 nan 8.230 nan 0.000 0.440 436 R N -0.461 120.085 120.500 0.077 0.000 2.115 436 R HA -0.038 4.304 4.340 0.003 0.000 0.226 436 R C 2.150 178.473 176.300 0.037 0.000 1.100 436 R CA 1.500 57.627 56.100 0.044 0.000 0.980 436 R CB -1.245 29.073 30.300 0.029 0.000 0.875 436 R HN 0.358 nan 8.270 nan 0.000 0.445 437 T N 1.497 116.080 114.554 0.048 0.000 2.698 437 T HA -0.008 4.344 4.350 0.003 0.000 0.260 437 T C 2.088 176.785 174.700 -0.004 0.000 1.044 437 T CA 1.360 63.474 62.100 0.024 0.000 1.149 437 T CB -0.436 68.451 68.868 0.031 0.000 0.864 437 T HN 0.297 nan 8.240 nan 0.000 0.419 438 A N 1.755 124.570 122.820 -0.009 0.000 1.873 438 A HA -0.250 4.071 4.320 0.003 0.000 0.218 438 A C 2.279 179.815 177.584 -0.079 0.000 1.193 438 A CA 2.203 54.171 52.037 -0.115 0.000 0.629 438 A CB -0.899 17.940 19.000 -0.269 0.000 0.826 438 A HN 0.616 nan 8.150 nan 0.000 0.447 439 E N -0.216 119.972 120.200 -0.019 0.000 2.049 439 E HA -0.209 4.143 4.350 0.003 0.000 0.198 439 E C 2.172 178.756 176.600 -0.026 0.000 1.007 439 E CA 1.356 57.745 56.400 -0.018 0.000 0.809 439 E CB -0.300 29.404 29.700 0.008 0.000 0.749 439 E HN 0.531 nan 8.360 nan 0.000 0.450 440 A N 0.569 123.379 122.820 -0.016 0.000 2.019 440 A HA -0.147 4.175 4.320 0.003 0.000 0.219 440 A C 2.123 179.693 177.584 -0.023 0.000 1.164 440 A CA 1.549 53.577 52.037 -0.016 0.000 0.644 440 A CB -0.388 18.608 19.000 -0.008 0.000 0.805 440 A HN 0.320 nan 8.150 nan 0.000 0.449 441 M N -1.131 118.447 119.600 -0.037 0.000 2.435 441 M HA -0.022 4.459 4.480 0.003 0.000 0.265 441 M C 1.874 178.143 176.300 -0.051 0.000 1.104 441 M CA 0.624 55.897 55.300 -0.045 0.000 1.140 441 M CB -0.064 32.498 32.600 -0.064 0.000 1.372 441 M HN 0.230 nan 8.290 nan 0.000 0.456 442 V N 0.551 120.427 119.914 -0.063 0.000 2.283 442 V HA -0.199 3.923 4.120 0.003 0.000 0.243 442 V C 2.418 178.503 176.094 -0.016 0.000 1.039 442 V CA 1.553 63.817 62.300 -0.061 0.000 1.016 442 V CB -0.742 31.033 31.823 -0.080 0.000 0.650 442 V HN 0.421 nan 8.190 nan 0.000 0.449 443 R N 0.134 120.619 120.500 -0.025 0.000 2.117 443 R HA -0.161 4.181 4.340 0.003 0.000 0.243 443 R C 2.592 178.887 176.300 -0.007 0.000 1.143 443 R CA 1.753 57.839 56.100 -0.024 0.000 0.968 443 R CB -0.927 29.357 30.300 -0.027 0.000 0.863 443 R HN 0.541 nan 8.270 nan 0.000 0.444 444 S N 0.427 116.126 115.700 -0.001 0.000 2.357 444 S HA -0.043 4.428 4.470 0.003 0.000 0.221 444 S C 1.968 176.590 174.600 0.037 0.000 1.031 444 S CA 0.667 58.873 58.200 0.010 0.000 0.982 444 S CB 0.099 63.301 63.200 0.002 0.000 0.853 444 S HN 0.259 nan 8.310 nan 0.000 0.458 445 R N 0.528 121.062 120.500 0.057 0.000 2.148 445 R HA 0.036 4.377 4.340 0.003 0.000 0.223 445 R C 2.389 178.840 176.300 0.253 0.000 1.088 445 R CA 1.143 57.318 56.100 0.126 0.000 0.985 445 R CB -0.241 30.107 30.300 0.080 0.000 0.880 445 R HN 0.583 nan 8.270 nan 0.000 0.451 446 E N 1.182 121.522 120.200 0.233 0.000 2.051 446 E HA -0.246 4.105 4.350 0.003 0.000 0.192 446 E C 1.833 178.429 176.600 -0.007 0.000 0.991 446 E CA 1.325 57.797 56.400 0.121 0.000 0.799 446 E CB 0.103 29.798 29.700 -0.009 0.000 0.748 446 E HN 0.274 nan 8.360 nan 0.000 0.449 447 E N -0.038 120.167 120.200 0.008 0.000 2.085 447 E HA -0.260 4.092 4.350 0.003 0.000 0.194 447 E C 1.938 178.553 176.600 0.026 0.000 0.994 447 E CA 1.431 57.834 56.400 0.005 0.000 0.801 447 E CB -0.035 29.666 29.700 0.002 0.000 0.743 447 E HN 0.117 nan 8.360 nan 0.000 0.453 448 N N -0.312 118.418 118.700 0.049 0.000 2.173 448 N HA -0.106 4.635 4.740 0.003 0.000 0.184 448 N C 1.228 176.779 175.510 0.069 0.000 1.025 448 N CA 1.496 54.581 53.050 0.058 0.000 0.852 448 N CB 0.228 38.754 38.487 0.065 0.000 0.998 448 N HN 0.128 nan 8.380 nan 0.000 0.427 449 E N -0.907 119.351 120.200 0.097 0.000 2.098 449 E HA 0.160 4.512 4.350 0.003 0.000 0.196 449 E C 1.037 177.602 176.600 -0.058 0.000 0.955 449 E CA 0.046 56.502 56.400 0.094 0.000 0.936 449 E CB -0.543 29.325 29.700 0.281 0.000 1.054 449 E HN 0.090 nan 8.360 nan 0.000 0.482 450 F N 1.805 121.368 119.950 -0.644 0.000 2.285 450 F HA -0.486 4.043 4.527 0.002 0.000 0.254 450 F C 1.958 177.630 175.800 -0.214 0.000 1.148 450 F CA 2.800 60.284 58.000 -0.860 0.000 1.591 450 F CB -1.533 36.932 39.000 -0.891 0.000 0.787 450 F HN 0.114 nan 8.300 nan 0.000 0.471 451 T N -0.116 114.189 114.554 -0.416 0.000 2.685 451 T HA -0.283 4.068 4.350 0.003 0.000 0.268 451 T C 1.260 175.847 174.700 -0.188 0.000 1.034 451 T CA 1.985 63.855 62.100 -0.383 0.000 1.149 451 T CB -0.727 68.058 68.868 -0.139 0.000 0.860 451 T HN 0.555 nan 8.240 nan 0.000 0.449 452 D N -0.463 119.900 120.400 -0.062 0.000 2.123 452 D HA -0.021 4.620 4.640 0.003 0.000 0.200 452 D C 1.544 177.899 176.300 0.091 0.000 0.976 452 D CA 0.618 54.645 54.000 0.044 0.000 0.831 452 D CB -0.239 40.614 40.800 0.088 0.000 0.974 452 D HN 0.554 nan 8.370 nan 0.000 0.469 453 W N 0.390 121.631 121.300 -0.099 0.000 2.381 453 W HA -0.123 4.538 4.660 0.002 0.000 0.301 453 W C 1.741 178.205 176.519 -0.091 0.000 1.205 453 W CA 0.650 57.979 57.345 -0.027 0.000 1.285 453 W CB -0.459 29.049 29.460 0.080 0.000 1.133 453 W HN -0.049 nan 8.180 nan 0.000 0.521 454 F N 1.426 121.129 119.950 -0.412 0.000 2.202 454 F HA -0.212 4.316 4.527 0.002 0.000 0.301 454 F C 2.394 177.959 175.800 -0.392 0.000 1.082 454 F CA 2.263 59.863 58.000 -0.667 0.000 1.313 454 F CB -0.636 37.772 39.000 -0.988 0.000 1.024 454 F HN -0.225 nan 8.300 nan 0.000 0.495 455 S N 0.334 115.954 115.700 -0.135 0.000 2.419 455 S HA -0.098 4.373 4.470 0.003 0.000 0.233 455 S C 1.727 176.289 174.600 -0.064 0.000 1.016 455 S CA 1.117 59.354 58.200 0.062 0.000 0.974 455 S CB -0.345 62.959 63.200 0.174 0.000 0.786 455 S HN 0.374 nan 8.310 nan 0.000 0.492 456 L N -0.335 120.779 121.223 -0.182 0.000 2.653 456 L HA 0.266 4.608 4.340 0.003 0.000 0.231 456 L C 0.060 176.726 176.870 -0.340 0.000 1.153 456 L CA -0.428 54.325 54.840 -0.146 0.000 0.933 456 L CB 0.016 42.076 42.059 0.002 0.000 1.175 456 L HN 0.333 nan 8.230 nan 0.000 0.473 457 W N 1.119 121.888 121.300 -0.884 0.000 2.272 457 W HA 0.321 4.982 4.660 0.002 0.000 0.318 457 W C 1.405 177.511 176.519 -0.689 0.000 1.255 457 W CA -0.539 56.277 57.345 -0.882 0.000 1.200 457 W CB 1.050 29.835 29.460 -1.126 0.000 1.170 457 W HN -0.011 nan 8.180 nan 0.000 0.549 458 G N 5.405 113.849 108.800 -0.592 0.000 2.545 458 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 458 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 458 G C -0.841 173.672 174.900 -0.644 0.000 1.218 458 G CA 1.262 46.071 45.100 -0.485 0.000 0.787 458 G HN 0.438 nan 8.290 nan 0.000 0.571 459 P HA -0.142 nan 4.420 nan 0.000 0.217 459 P C 1.489 178.453 177.300 -0.561 0.000 1.148 459 P CA 1.087 63.683 63.100 -0.840 0.000 0.828 459 P CB -0.177 30.735 31.700 -1.314 0.000 0.783 460 W N -0.181 120.614 121.300 -0.841 0.000 2.418 460 W HA -0.159 4.502 4.660 0.002 0.000 0.292 460 W C 1.582 177.811 176.519 -0.484 0.000 1.213 460 W CA 1.056 58.012 57.345 -0.648 0.000 1.283 460 W CB -0.598 28.261 29.460 -1.002 0.000 1.119 460 W HN 0.137 nan 8.180 nan 0.000 0.542 461 H N 0.083 118.812 119.070 -0.568 0.000 2.457 461 H HA -0.080 4.478 4.556 0.002 0.000 0.294 461 H C 2.483 177.386 175.328 -0.708 0.000 1.064 461 H CA 1.405 57.056 56.048 -0.662 0.000 1.330 461 H CB -0.136 29.341 29.762 -0.475 0.000 1.395 461 H HN 0.159 nan 8.280 nan 0.000 0.541 462 A N 0.486 123.051 122.820 -0.426 0.000 1.930 462 A HA -0.109 4.212 4.320 0.003 0.000 0.217 462 A C 2.450 179.816 177.584 -0.364 0.000 1.175 462 A CA 1.349 53.157 52.037 -0.382 0.000 0.627 462 A CB -0.548 18.275 19.000 -0.295 0.000 0.815 462 A HN 0.228 nan 8.150 nan 0.000 0.443 463 V N -0.038 119.670 119.914 -0.342 0.000 2.548 463 V HA -0.160 3.962 4.120 0.003 0.000 0.249 463 V C 2.425 178.284 176.094 -0.391 0.000 1.055 463 V CA 1.445 63.592 62.300 -0.256 0.000 1.065 463 V CB -0.653 31.131 31.823 -0.065 0.000 0.681 463 V HN 0.539 nan 8.190 nan 0.000 0.462 464 L N -0.385 120.463 121.223 -0.624 0.000 2.156 464 L HA -0.125 4.216 4.340 0.003 0.000 0.208 464 L C 2.466 179.043 176.870 -0.488 0.000 1.095 464 L CA 1.470 55.975 54.840 -0.557 0.000 0.770 464 L CB -0.448 41.267 42.059 -0.572 0.000 0.914 464 L HN 0.294 nan 8.230 nan 0.000 0.439 465 K N -0.459 119.493 120.400 -0.746 0.000 2.288 465 K HA -0.067 4.255 4.320 0.003 0.000 0.201 465 K C 2.158 178.536 176.600 -0.370 0.000 1.048 465 K CA 0.740 56.581 56.287 -0.744 0.000 0.956 465 K CB 0.055 32.017 32.500 -0.897 0.000 0.746 465 K HN 0.264 nan 8.250 nan 0.000 0.461 466 R N -0.013 120.308 120.500 -0.298 0.000 2.064 466 R HA 0.027 4.369 4.340 0.003 0.000 0.221 466 R C 2.144 178.372 176.300 -0.120 0.000 1.136 466 R CA 1.434 57.426 56.100 -0.180 0.000 0.980 466 R CB -0.237 29.972 30.300 -0.153 0.000 0.876 466 R HN 0.111 nan 8.270 nan 0.000 0.437 467 T N 1.268 115.753 114.554 -0.115 0.000 2.673 467 T HA -0.023 4.328 4.350 0.003 0.000 0.248 467 T C 0.676 175.354 174.700 -0.036 0.000 1.080 467 T CA 0.815 62.882 62.100 -0.055 0.000 1.203 467 T CB -0.075 68.776 68.868 -0.028 0.000 0.893 467 T HN 0.098 nan 8.240 nan 0.000 0.404 468 E N 1.753 121.930 120.200 -0.038 0.000 2.122 468 E HA 0.471 4.822 4.350 0.003 0.000 0.288 468 E C 1.011 177.643 176.600 0.053 0.000 1.260 468 E CA -0.232 56.178 56.400 0.017 0.000 1.344 468 E CB 0.184 29.910 29.700 0.042 0.000 1.337 468 E HN 0.438 nan 8.360 nan 0.000 0.484 469 A N 1.655 124.491 122.820 0.026 0.000 1.933 469 A HA -0.194 4.128 4.320 0.003 0.000 0.218 469 A C 1.657 179.312 177.584 0.118 0.000 1.175 469 A CA 1.234 53.307 52.037 0.061 0.000 0.628 469 A CB 0.025 19.027 19.000 0.004 0.000 0.814 469 A HN 0.235 nan 8.150 nan 0.000 0.444 470 D N -0.441 120.002 120.400 0.073 0.000 2.097 470 D HA -0.131 4.510 4.640 0.003 0.000 0.195 470 D C 2.087 178.429 176.300 0.069 0.000 0.989 470 D CA 1.217 55.252 54.000 0.059 0.000 0.827 470 D CB -0.293 40.528 40.800 0.036 0.000 0.966 470 D HN 0.420 nan 8.370 nan 0.000 0.456 471 R N -0.223 120.329 120.500 0.087 0.000 2.193 471 R HA -0.041 4.301 4.340 0.003 0.000 0.213 471 R C 2.204 178.574 176.300 0.117 0.000 1.055 471 R CA 0.274 56.425 56.100 0.084 0.000 0.995 471 R CB -0.071 30.282 30.300 0.088 0.000 0.893 471 R HN 0.368 nan 8.270 nan 0.000 0.459 472 W N 0.905 122.188 121.300 -0.029 0.000 2.388 472 W HA -0.087 4.575 4.660 0.003 0.000 0.294 472 W C 1.520 178.029 176.519 -0.017 0.000 1.212 472 W CA 1.403 58.730 57.345 -0.030 0.000 1.271 472 W CB -0.005 29.417 29.460 -0.064 0.000 1.126 472 W HN 0.095 nan 8.180 nan 0.000 0.535 473 A N 0.402 123.250 122.820 0.045 0.000 2.067 473 A HA -0.249 4.073 4.320 0.003 0.000 0.219 473 A C 1.777 179.294 177.584 -0.113 0.000 1.158 473 A CA 1.849 53.856 52.037 -0.051 0.000 0.661 473 A CB -0.756 18.250 19.000 0.010 0.000 0.801 473 A HN 0.471 nan 8.150 nan 0.000 0.452 474 Q N 0.103 119.850 119.800 -0.089 0.000 2.049 474 Q HA 0.028 4.370 4.340 0.003 0.000 0.198 474 Q C 2.004 177.917 176.000 -0.146 0.000 0.971 474 Q CA 2.187 57.937 55.803 -0.089 0.000 0.833 474 Q CB -0.537 28.176 28.738 -0.042 0.000 0.896 474 Q HN 0.479 nan 8.270 nan 0.000 0.434 475 A N 0.256 122.946 122.820 -0.217 0.000 1.929 475 A HA -0.094 4.227 4.320 0.003 0.000 0.216 475 A C 1.921 179.294 177.584 -0.351 0.000 1.176 475 A CA 1.362 53.228 52.037 -0.284 0.000 0.628 475 A CB -0.442 18.380 19.000 -0.297 0.000 0.816 475 A HN 0.392 nan 8.150 nan 0.000 0.444 476 E N 0.150 120.090 120.200 -0.434 0.000 2.208 476 E HA -0.113 4.239 4.350 0.003 0.000 0.193 476 E C 1.671 178.228 176.600 -0.072 0.000 0.988 476 E CA 0.830 57.042 56.400 -0.312 0.000 0.828 476 E CB -0.202 29.273 29.700 -0.374 0.000 0.763 476 E HN 0.743 nan 8.360 nan 0.000 0.478 477 E N 0.494 120.628 120.200 -0.110 0.000 2.216 477 E HA -0.091 4.261 4.350 0.003 0.000 0.192 477 E C 1.948 178.535 176.600 -0.021 0.000 0.988 477 E CA 0.292 56.653 56.400 -0.065 0.000 0.834 477 E CB 0.092 29.718 29.700 -0.122 0.000 0.772 477 E HN 0.293 nan 8.360 nan 0.000 0.479 478 Q N 0.480 120.234 119.800 -0.077 0.000 2.230 478 Q HA -0.090 4.251 4.340 0.003 0.000 0.202 478 Q C 1.918 177.870 176.000 -0.079 0.000 0.963 478 Q CA 0.836 56.591 55.803 -0.080 0.000 0.866 478 Q CB 0.145 28.812 28.738 -0.118 0.000 0.931 478 Q HN 0.109 nan 8.270 nan 0.000 0.452 479 K N -0.188 120.151 120.400 -0.101 0.000 2.031 479 K HA -0.137 4.184 4.320 0.003 0.000 0.205 479 K C 1.854 178.404 176.600 -0.084 0.000 1.049 479 K CA 1.089 57.301 56.287 -0.126 0.000 0.939 479 K CB -0.168 32.225 32.500 -0.178 0.000 0.717 479 K HN 0.194 nan 8.250 nan 0.000 0.438 480 Y N 1.845 122.069 120.300 -0.126 0.000 2.114 480 Y HA -0.278 4.274 4.550 0.002 0.000 0.282 480 Y C 2.675 178.529 175.900 -0.076 0.000 1.165 480 Y CA 1.603 59.645 58.100 -0.097 0.000 1.148 480 Y CB -0.025 38.384 38.460 -0.086 0.000 0.972 480 Y HN 0.181 nan 8.280 nan 0.000 0.504 481 E N 0.113 120.369 120.200 0.095 0.000 2.072 481 E HA -0.240 4.112 4.350 0.003 0.000 0.191 481 E C 2.132 178.740 176.600 0.013 0.000 0.985 481 E CA 1.288 57.711 56.400 0.038 0.000 0.801 481 E CB -0.207 29.498 29.700 0.009 0.000 0.750 481 E HN 0.498 nan 8.360 nan 0.000 0.452 482 M N 0.132 119.725 119.600 -0.012 0.000 2.349 482 M HA -0.018 4.463 4.480 0.003 0.000 0.266 482 M C 2.270 178.579 176.300 0.014 0.000 1.076 482 M CA 0.456 55.752 55.300 -0.007 0.000 1.126 482 M CB 0.179 32.760 32.600 -0.033 0.000 1.392 482 M HN 0.128 nan 8.290 nan 0.000 0.440 483 L N -0.519 120.673 121.223 -0.051 0.000 2.131 483 L HA -0.114 4.227 4.340 0.003 0.000 0.206 483 L C 2.226 179.094 176.870 -0.003 0.000 1.087 483 L CA 1.437 56.210 54.840 -0.112 0.000 0.767 483 L CB -0.210 41.678 42.059 -0.286 0.000 0.917 483 L HN 0.310 nan 8.230 nan 0.000 0.441 484 E N -0.606 119.596 120.200 0.003 0.000 2.086 484 E HA -0.187 4.164 4.350 0.003 0.000 0.190 484 E C 1.624 178.257 176.600 0.054 0.000 0.975 484 E CA 1.065 57.485 56.400 0.033 0.000 0.813 484 E CB 0.182 29.901 29.700 0.030 0.000 0.768 484 E HN 0.556 nan 8.360 nan 0.000 0.457 485 N N 0.058 118.785 118.700 0.045 0.000 2.187 485 N HA -0.098 4.644 4.740 0.003 0.000 0.190 485 N C 1.699 177.234 175.510 0.042 0.000 1.052 485 N CA 1.281 54.352 53.050 0.036 0.000 0.863 485 N CB 0.201 38.701 38.487 0.023 0.000 1.041 485 N HN 0.014 nan 8.380 nan 0.000 0.447 486 E N -1.097 119.132 120.200 0.048 0.000 2.112 486 E HA -0.154 4.198 4.350 0.003 0.000 0.190 486 E C 1.570 178.205 176.600 0.057 0.000 0.979 486 E CA 0.442 56.865 56.400 0.039 0.000 0.814 486 E CB -0.165 29.553 29.700 0.029 0.000 0.762 486 E HN 0.420 nan 8.360 nan 0.000 0.460 487 Y N 2.207 122.489 120.300 -0.030 0.000 2.053 487 Y HA -0.200 4.351 4.550 0.003 0.000 0.277 487 Y C -0.941 174.944 175.900 -0.025 0.000 1.159 487 Y CA 2.097 60.178 58.100 -0.031 0.000 1.125 487 Y CB -1.142 37.293 38.460 -0.041 0.000 0.969 487 Y HN 0.032 nan 8.280 nan 0.000 0.492 488 P HA -0.171 nan 4.420 nan 0.000 0.218 488 P C 1.206 178.413 177.300 -0.154 0.000 1.149 488 P CA 2.043 65.056 63.100 -0.144 0.000 0.817 488 P CB -0.085 31.631 31.700 0.027 0.000 0.785 489 Q N 0.104 119.850 119.800 -0.091 0.000 2.049 489 Q HA -0.073 4.269 4.340 0.003 0.000 0.198 489 Q C 2.299 178.241 176.000 -0.098 0.000 0.971 489 Q CA 1.558 57.317 55.803 -0.074 0.000 0.833 489 Q CB -0.652 28.064 28.738 -0.037 0.000 0.896 489 Q HN -0.036 nan 8.270 nan 0.000 0.434 490 R N -0.910 119.525 120.500 -0.107 0.000 2.235 490 R HA 0.027 4.369 4.340 0.003 0.000 0.213 490 R C 1.741 177.957 176.300 -0.139 0.000 1.059 490 R CA 0.695 56.737 56.100 -0.096 0.000 0.997 490 R CB 0.155 30.419 30.300 -0.059 0.000 0.884 490 R HN 0.191 nan 8.270 nan 0.000 0.462 491 V N -0.176 119.594 119.914 -0.240 0.000 2.379 491 V HA -0.077 4.045 4.120 0.003 0.000 0.243 491 V C 2.250 178.249 176.094 -0.159 0.000 1.035 491 V CA 1.681 63.831 62.300 -0.251 0.000 1.035 491 V CB -0.246 31.305 31.823 -0.452 0.000 0.673 491 V HN 0.414 nan 8.190 nan 0.000 0.457 492 A N 1.611 124.343 122.820 -0.147 0.000 1.883 492 A HA -0.273 4.048 4.320 0.003 0.000 0.217 492 A C 1.871 179.415 177.584 -0.067 0.000 1.186 492 A CA 2.255 54.235 52.037 -0.094 0.000 0.624 492 A CB -0.738 18.214 19.000 -0.080 0.000 0.822 492 A HN 0.739 nan 8.150 nan 0.000 0.444 493 D N -1.320 119.041 120.400 -0.064 0.000 2.317 493 D HA -0.104 4.538 4.640 0.003 0.000 0.211 493 D C 1.848 178.123 176.300 -0.041 0.000 0.966 493 D CA 0.873 54.845 54.000 -0.045 0.000 0.876 493 D CB -0.377 40.400 40.800 -0.039 0.000 0.927 493 D HN 0.477 nan 8.370 nan 0.000 0.519 494 R N -0.424 120.045 120.500 -0.051 0.000 2.093 494 R HA 0.066 4.408 4.340 0.003 0.000 0.224 494 R C 1.787 178.065 176.300 -0.037 0.000 1.101 494 R CA 0.396 56.471 56.100 -0.042 0.000 0.979 494 R CB -0.178 30.092 30.300 -0.049 0.000 0.877 494 R HN 0.200 nan 8.270 nan 0.000 0.441 495 L N 1.300 122.495 121.223 -0.046 0.000 2.240 495 L HA -0.068 4.273 4.340 0.003 0.000 0.211 495 L C 2.288 179.140 176.870 -0.030 0.000 1.106 495 L CA 1.487 56.304 54.840 -0.038 0.000 0.793 495 L CB -0.250 41.781 42.059 -0.046 0.000 0.927 495 L HN -0.022 nan 8.230 nan 0.000 0.446 496 K N -0.309 120.073 120.400 -0.031 0.000 2.103 496 K HA -0.033 4.288 4.320 0.003 0.000 0.204 496 K C 1.867 178.455 176.600 -0.019 0.000 1.052 496 K CA 1.205 57.478 56.287 -0.024 0.000 0.945 496 K CB 0.036 32.521 32.500 -0.025 0.000 0.722 496 K HN 0.349 nan 8.250 nan 0.000 0.443 497 A N 0.234 123.042 122.820 -0.020 0.000 1.929 497 A HA -0.072 4.249 4.320 0.003 0.000 0.216 497 A C 2.173 179.750 177.584 -0.013 0.000 1.176 497 A CA 1.861 53.889 52.037 -0.015 0.000 0.628 497 A CB -0.458 18.532 19.000 -0.016 0.000 0.816 497 A HN 0.374 nan 8.150 nan 0.000 0.444 498 S N -1.526 114.166 115.700 -0.014 0.000 2.470 498 S HA 0.304 4.775 4.470 0.003 0.000 0.225 498 S C 1.218 175.812 174.600 -0.011 0.000 1.006 498 S CA 1.258 59.452 58.200 -0.011 0.000 0.934 498 S CB -0.359 62.834 63.200 -0.012 0.000 0.778 498 S HN 1.833 nan 8.310 nan 0.000 0.517 499 G N 1.001 109.794 108.800 -0.012 0.000 2.291 499 G HA2 -0.169 3.793 3.960 0.003 0.000 0.271 499 G HA3 -0.169 3.793 3.960 0.003 0.000 0.271 499 G C 0.021 174.914 174.900 -0.011 0.000 1.099 499 G CA 0.276 45.369 45.100 -0.011 0.000 0.919 499 G HN 0.526 nan 8.290 nan 0.000 0.496 500 L N 0.440 121.655 121.223 -0.013 0.000 3.347 500 L HA 0.246 4.588 4.340 0.003 0.000 0.306 500 L C 0.959 177.820 176.870 -0.015 0.000 1.301 500 L CA -0.324 54.508 54.840 -0.012 0.000 0.985 500 L CB 0.866 42.918 42.059 -0.011 0.000 1.400 500 L HN 0.187 nan 8.230 nan 0.000 0.601 501 S N 1.757 117.447 115.700 -0.016 0.000 3.355 501 S HA 0.490 4.961 4.470 0.003 0.000 0.293 501 S C 0.654 175.246 174.600 -0.014 0.000 1.197 501 S CA 0.263 58.452 58.200 -0.018 0.000 1.117 501 S CB -0.172 63.017 63.200 -0.018 0.000 1.587 501 S HN 0.606 nan 8.310 nan 0.000 0.536 502 G N 1.532 110.325 108.800 -0.013 0.000 2.352 502 G HA2 0.346 4.308 3.960 0.003 0.000 0.303 502 G HA3 0.346 4.308 3.960 0.003 0.000 0.303 502 G C -1.357 173.539 174.900 -0.007 0.000 1.593 502 G CA -0.958 44.136 45.100 -0.009 0.000 0.963 502 G HN 0.342 nan 8.290 nan 0.000 0.685 503 D N -0.693 119.704 120.400 -0.004 0.000 7.409 503 D HA -0.026 4.615 4.640 0.003 0.000 0.261 503 D C 1.424 177.723 176.300 -0.001 0.000 2.013 503 D CA 1.310 55.309 54.000 -0.002 0.000 1.856 503 D CB -0.294 40.505 40.800 -0.002 0.000 0.826 503 D HN 1.666 nan 8.370 nan 0.000 0.520 504 A N 3.890 126.711 122.820 0.001 0.000 2.186 504 A HA -0.197 4.125 4.320 0.003 0.000 0.219 504 A C 1.694 179.282 177.584 0.006 0.000 1.159 504 A CA 1.848 53.888 52.037 0.005 0.000 0.680 504 A CB -0.001 19.004 19.000 0.008 0.000 0.787 504 A HN 0.611 nan 8.150 nan 0.000 0.467 505 D N -0.170 120.232 120.400 0.004 0.000 2.218 505 D HA -0.016 4.626 4.640 0.003 0.000 0.204 505 D C 1.986 178.288 176.300 0.004 0.000 0.976 505 D CA 1.383 55.386 54.000 0.005 0.000 0.853 505 D CB -0.061 40.741 40.800 0.004 0.000 0.939 505 D HN 0.489 nan 8.370 nan 0.000 0.481 506 A N 0.066 122.886 122.820 -0.000 0.000 1.956 506 A HA 0.015 4.336 4.320 0.003 0.000 0.212 506 A C 1.983 179.563 177.584 -0.007 0.000 1.188 506 A CA 0.374 52.409 52.037 -0.004 0.000 0.675 506 A CB -0.004 18.992 19.000 -0.007 0.000 0.845 506 A HN 0.060 nan 8.150 nan 0.000 0.455 507 E N 0.036 120.232 120.200 -0.007 0.000 2.028 507 E HA -0.131 4.221 4.350 0.003 0.000 0.190 507 E C 2.287 178.889 176.600 0.002 0.000 0.984 507 E CA 0.908 57.301 56.400 -0.013 0.000 0.800 507 E CB -0.171 29.523 29.700 -0.010 0.000 0.758 507 E HN 0.447 nan 8.360 nan 0.000 0.448 508 R N 0.794 121.305 120.500 0.018 0.000 2.075 508 R HA -0.109 4.233 4.340 0.003 0.000 0.232 508 R C 2.377 178.699 176.300 0.037 0.000 1.126 508 R CA 1.025 57.148 56.100 0.038 0.000 0.963 508 R CB -0.141 30.179 30.300 0.032 0.000 0.858 508 R HN 0.210 nan 8.270 nan 0.000 0.435 509 E N 0.420 120.634 120.200 0.023 0.000 2.118 509 E HA -0.197 4.155 4.350 0.003 0.000 0.195 509 E C 1.768 178.382 176.600 0.024 0.000 0.992 509 E CA 1.286 57.699 56.400 0.023 0.000 0.804 509 E CB 0.040 29.749 29.700 0.015 0.000 0.741 509 E HN 0.369 nan 8.360 nan 0.000 0.458 510 A N 0.343 123.171 122.820 0.012 0.000 1.930 510 A HA 0.046 4.367 4.320 0.003 0.000 0.215 510 A C 2.367 179.960 177.584 0.015 0.000 1.176 510 A CA 1.198 53.237 52.037 0.003 0.000 0.632 510 A CB -0.808 18.179 19.000 -0.021 0.000 0.819 510 A HN 0.415 nan 8.150 nan 0.000 0.445 511 G N -0.179 108.637 108.800 0.027 0.000 2.418 511 G HA2 -0.006 3.956 3.960 0.003 0.000 0.217 511 G HA3 -0.006 3.956 3.960 0.003 0.000 0.217 511 G C 1.688 176.717 174.900 0.215 0.000 1.158 511 G CA 1.360 46.526 45.100 0.111 0.000 0.771 511 G HN 0.760 nan 8.290 nan 0.000 0.545 512 A N -0.125 122.770 122.820 0.125 0.000 1.969 512 A HA -0.039 4.283 4.320 0.003 0.000 0.218 512 A C 2.239 179.871 177.584 0.081 0.000 1.169 512 A CA 1.881 53.973 52.037 0.092 0.000 0.635 512 A CB -0.358 18.678 19.000 0.060 0.000 0.810 512 A HN 0.450 nan 8.150 nan 0.000 0.445 513 Q N -0.092 119.751 119.800 0.071 0.000 2.119 513 Q HA -0.105 4.236 4.340 0.003 0.000 0.201 513 Q C 1.970 178.010 176.000 0.066 0.000 0.972 513 Q CA 1.756 57.594 55.803 0.059 0.000 0.847 513 Q CB -0.131 28.632 28.738 0.042 0.000 0.903 513 Q HN 0.461 nan 8.270 nan 0.000 0.433 514 V N 0.914 120.879 119.914 0.085 0.000 2.343 514 V HA -0.300 3.821 4.120 0.003 0.000 0.247 514 V C 2.409 178.569 176.094 0.109 0.000 1.051 514 V CA 1.729 64.088 62.300 0.099 0.000 1.036 514 V CB -0.541 31.354 31.823 0.121 0.000 0.654 514 V HN 0.412 nan 8.190 nan 0.000 0.451 515 M N -0.825 118.848 119.600 0.123 0.000 2.086 515 M HA -0.187 4.295 4.480 0.003 0.000 0.261 515 M C 2.518 178.836 176.300 0.030 0.000 1.067 515 M CA 1.834 57.158 55.300 0.040 0.000 1.116 515 M CB -0.437 32.160 32.600 -0.004 0.000 1.348 515 M HN 0.175 nan 8.290 nan 0.000 0.407 516 R N -0.219 120.312 120.500 0.053 0.000 2.096 516 R HA -0.128 4.213 4.340 0.003 0.000 0.235 516 R C 2.012 178.349 176.300 0.061 0.000 1.127 516 R CA 1.005 57.144 56.100 0.065 0.000 0.968 516 R CB -0.053 30.290 30.300 0.072 0.000 0.861 516 R HN 0.311 nan 8.270 nan 0.000 0.440 517 E N -0.613 119.616 120.200 0.049 0.000 2.170 517 E HA -0.073 4.278 4.350 0.003 0.000 0.191 517 E C 2.017 178.626 176.600 0.014 0.000 0.981 517 E CA 1.581 58.005 56.400 0.039 0.000 0.830 517 E CB -0.095 29.627 29.700 0.037 0.000 0.775 517 E HN 0.433 nan 8.360 nan 0.000 0.470 518 T N -0.799 113.754 114.554 -0.002 0.000 2.777 518 T HA -0.085 4.267 4.350 0.003 0.000 0.266 518 T C 1.785 176.414 174.700 -0.117 0.000 1.040 518 T CA 1.087 63.158 62.100 -0.049 0.000 1.141 518 T CB -0.174 68.666 68.868 -0.047 0.000 0.868 518 T HN 0.116 nan 8.240 nan 0.000 0.444 519 E N 0.833 120.973 120.200 -0.099 0.000 2.051 519 E HA -0.188 4.163 4.350 0.003 0.000 0.192 519 E C 2.454 179.044 176.600 -0.018 0.000 0.991 519 E CA 1.275 57.584 56.400 -0.153 0.000 0.799 519 E CB -0.214 29.524 29.700 0.065 0.000 0.748 519 E HN 0.444 nan 8.360 nan 0.000 0.449 520 Q N 1.096 120.942 119.800 0.077 0.000 2.135 520 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 520 Q C 1.880 177.926 176.000 0.076 0.000 0.981 520 Q CA 1.707 57.581 55.803 0.118 0.000 0.856 520 Q CB -0.047 28.752 28.738 0.102 0.000 0.902 520 Q HN 0.140 nan 8.270 nan 0.000 0.425 521 Q N -0.234 119.574 119.800 0.014 0.000 1.941 521 Q HA -0.011 4.330 4.340 0.003 0.000 0.201 521 Q C 2.074 178.058 176.000 -0.027 0.000 0.982 521 Q CA 1.894 57.695 55.803 -0.002 0.000 0.839 521 Q CB -0.322 28.405 28.738 -0.019 0.000 0.904 521 Q HN 0.466 nan 8.270 nan 0.000 0.427 522 I N -0.297 120.196 120.570 -0.129 0.000 2.113 522 I HA -0.356 3.816 4.170 0.003 0.000 0.242 522 I C 1.864 177.926 176.117 -0.091 0.000 1.064 522 I CA 1.460 62.643 61.300 -0.195 0.000 1.320 522 I CB -0.348 37.410 38.000 -0.404 0.000 1.028 522 I HN 0.315 nan 8.210 nan 0.000 0.406 523 Y N 0.236 120.564 120.300 0.047 0.000 2.293 523 Y HA -0.197 4.354 4.550 0.003 0.000 0.291 523 Y C 2.627 178.609 175.900 0.137 0.000 1.137 523 Y CA 1.062 59.230 58.100 0.112 0.000 1.202 523 Y CB -0.741 37.822 38.460 0.172 0.000 0.990 523 Y HN 0.100 nan 8.280 nan 0.000 0.537 524 R N 0.841 121.479 120.500 0.231 0.000 2.081 524 R HA -0.141 4.200 4.340 0.003 0.000 0.235 524 R C 1.993 178.376 176.300 0.138 0.000 1.131 524 R CA 1.568 57.765 56.100 0.162 0.000 0.960 524 R CB -0.398 29.965 30.300 0.105 0.000 0.856 524 R HN 0.273 nan 8.270 nan 0.000 0.436 525 Q N 0.530 120.393 119.800 0.106 0.000 2.030 525 Q HA -0.211 4.131 4.340 0.003 0.000 0.204 525 Q C 2.302 178.375 176.000 0.122 0.000 0.986 525 Q CA 1.714 57.568 55.803 0.085 0.000 0.843 525 Q CB -0.785 27.980 28.738 0.045 0.000 0.904 525 Q HN 0.416 nan 8.270 nan 0.000 0.420 526 L N 0.839 122.156 121.223 0.157 0.000 2.012 526 L HA -0.208 4.133 4.340 0.003 0.000 0.210 526 L C 2.289 179.321 176.870 0.270 0.000 1.073 526 L CA 1.759 56.717 54.840 0.197 0.000 0.748 526 L CB -0.477 41.724 42.059 0.236 0.000 0.891 526 L HN 0.276 nan 8.230 nan 0.000 0.431 527 T N -0.897 113.867 114.554 0.350 0.000 2.720 527 T HA -0.195 4.157 4.350 0.003 0.000 0.268 527 T C 1.390 176.240 174.700 0.251 0.000 1.037 527 T CA 1.499 63.862 62.100 0.438 0.000 1.144 527 T CB -0.322 68.800 68.868 0.424 0.000 0.864 527 T HN 0.390 nan 8.240 nan 0.000 0.444 528 D N 0.868 121.368 120.400 0.166 0.000 2.218 528 D HA -0.066 4.575 4.640 0.003 0.000 0.204 528 D C 2.257 178.621 176.300 0.106 0.000 0.976 528 D CA 0.731 54.793 54.000 0.104 0.000 0.853 528 D CB -0.081 40.764 40.800 0.076 0.000 0.939 528 D HN 0.447 nan 8.370 nan 0.000 0.481 529 E N 0.370 120.647 120.200 0.130 0.000 2.046 529 E HA -0.081 4.271 4.350 0.003 0.000 0.190 529 E C 2.364 179.042 176.600 0.130 0.000 0.982 529 E CA 0.742 57.209 56.400 0.113 0.000 0.800 529 E CB -0.047 29.717 29.700 0.107 0.000 0.756 529 E HN 0.309 nan 8.360 nan 0.000 0.449 530 V N -1.243 118.785 119.914 0.189 0.000 3.406 530 V HA 0.007 4.128 4.120 0.003 0.000 0.263 530 V C 1.917 178.138 176.094 0.213 0.000 1.172 530 V CA 0.567 62.995 62.300 0.213 0.000 1.140 530 V CB -0.245 31.745 31.823 0.278 0.000 0.784 530 V HN -0.015 nan 8.190 nan 0.000 0.467 531 L N 0.879 122.206 121.223 0.174 0.000 2.375 531 L HA 0.420 4.761 4.340 0.003 0.000 0.215 531 L C 2.663 179.573 176.870 0.067 0.000 1.108 531 L CA 1.593 56.493 54.840 0.100 0.000 0.830 531 L CB -0.783 41.294 42.059 0.030 0.000 0.959 531 L HN 0.339 nan 8.230 nan 0.000 0.457 532 A N -0.751 122.111 122.820 0.071 0.000 1.897 532 A HA -0.112 4.209 4.320 0.003 0.000 0.215 532 A C 2.075 179.693 177.584 0.057 0.000 1.181 532 A CA 1.218 53.287 52.037 0.053 0.000 0.620 532 A CB -0.624 18.406 19.000 0.051 0.000 0.821 532 A HN 0.284 nan 8.150 nan 0.000 0.443 533 L N -1.299 119.967 121.223 0.073 0.000 2.353 533 L HA -0.026 4.315 4.340 0.003 0.000 0.220 533 L C 1.041 177.956 176.870 0.075 0.000 1.133 533 L CA 1.064 55.947 54.840 0.072 0.000 0.798 533 L CB -0.687 41.421 42.059 0.082 0.000 0.922 533 L HN 0.443 nan 8.230 nan 0.000 0.445 534 R N 0.000 120.549 120.500 0.082 0.000 2.786 534 R HA 0.000 4.342 4.340 0.003 0.000 0.208 534 R CA 0.000 56.148 56.100 0.079 0.000 0.921 534 R CB 0.000 30.334 30.300 0.057 0.000 0.687 534 R HN 0.000 nan 8.270 nan 0.000 0.535