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 3g4l_1_C DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 252 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.698 174.700 -0.004 0.000 1.109 252 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 252 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 253 E N 0.646 120.843 120.200 -0.005 0.000 2.127 253 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 253 E C 1.622 178.219 176.600 -0.004 0.000 0.964 253 E CA 0.802 57.199 56.400 -0.004 0.000 0.832 253 E CB 0.122 29.820 29.700 -0.005 0.000 0.790 253 E HN 0.677 nan 8.360 nan 0.000 0.465 254 Q N 1.044 120.840 119.800 -0.006 0.000 2.181 254 Q HA -0.186 4.152 4.340 -0.004 0.000 0.205 254 Q C 1.705 177.702 176.000 -0.006 0.000 0.980 254 Q CA 1.725 57.524 55.803 -0.007 0.000 0.862 254 Q CB -0.565 28.167 28.738 -0.010 0.000 0.905 254 Q HN 0.354 nan 8.270 nan 0.000 0.429 255 E N 0.300 120.496 120.200 -0.006 0.000 2.208 255 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 255 E C 0.699 177.299 176.600 -0.001 0.000 0.988 255 E CA 0.875 57.271 56.400 -0.006 0.000 0.828 255 E CB 0.094 29.790 29.700 -0.007 0.000 0.763 255 E HN 0.415 nan 8.360 nan 0.000 0.478 256 D N -0.541 119.859 120.400 0.001 0.000 2.091 256 D HA -0.119 4.519 4.640 -0.004 0.000 0.199 256 D C 1.919 178.224 176.300 0.007 0.000 0.980 256 D CA 1.101 55.103 54.000 0.004 0.000 0.831 256 D CB 0.040 40.843 40.800 0.004 0.000 0.987 256 D HN 0.009 nan 8.370 nan 0.000 0.460 257 V N 0.900 120.817 119.914 0.005 0.000 2.469 257 V HA -0.207 3.911 4.120 -0.004 0.000 0.251 257 V C 2.273 178.375 176.094 0.012 0.000 1.064 257 V CA 1.045 63.350 62.300 0.008 0.000 1.066 257 V CB -0.428 31.396 31.823 0.002 0.000 0.667 257 V HN 0.177 nan 8.190 nan 0.000 0.461 258 L N 0.979 122.207 121.223 0.007 0.000 1.988 258 L HA 0.001 4.339 4.340 -0.004 0.000 0.207 258 L C 2.525 179.402 176.870 0.012 0.000 1.071 258 L CA 2.335 57.179 54.840 0.008 0.000 0.744 258 L CB -1.044 41.014 42.059 -0.001 0.000 0.893 258 L HN 0.193 nan 8.230 nan 0.000 0.433 259 A N -0.609 122.218 122.820 0.011 0.000 1.948 259 A HA -0.308 4.010 4.320 -0.004 0.000 0.220 259 A C 2.378 179.974 177.584 0.021 0.000 1.177 259 A CA 2.140 54.186 52.037 0.016 0.000 0.636 259 A CB -0.674 18.336 19.000 0.015 0.000 0.815 259 A HN 0.493 nan 8.150 nan 0.000 0.449 260 K N -0.287 120.126 120.400 0.021 0.000 2.057 260 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 260 K C 1.887 178.507 176.600 0.034 0.000 1.049 260 K CA 1.612 57.915 56.287 0.027 0.000 0.931 260 K CB -0.075 32.441 32.500 0.027 0.000 0.714 260 K HN 0.414 nan 8.250 nan 0.000 0.440 261 E N 0.346 120.569 120.200 0.038 0.000 2.152 261 E HA -0.101 4.247 4.350 -0.004 0.000 0.192 261 E C 1.944 178.558 176.600 0.024 0.000 0.983 261 E CA 0.785 57.214 56.400 0.049 0.000 0.818 261 E CB -0.014 29.724 29.700 0.062 0.000 0.758 261 E HN 0.374 nan 8.360 nan 0.000 0.467 262 L N 0.762 121.996 121.223 0.018 0.000 2.275 262 L HA -0.130 4.207 4.340 -0.004 0.000 0.215 262 L C 2.050 178.931 176.870 0.018 0.000 1.119 262 L CA 0.778 55.626 54.840 0.012 0.000 0.790 262 L CB -0.280 41.789 42.059 0.016 0.000 0.919 262 L HN 0.076 nan 8.230 nan 0.000 0.443 263 E N 0.025 120.239 120.200 0.023 0.000 2.265 263 E HA -0.207 4.141 4.350 -0.004 0.000 0.196 263 E C 0.894 177.509 176.600 0.025 0.000 0.996 263 E CA 0.841 57.257 56.400 0.027 0.000 0.832 263 E CB 0.014 29.730 29.700 0.027 0.000 0.756 263 E HN 0.417 nan 8.360 nan 0.000 0.491 264 D N -0.105 120.300 120.400 0.009 0.000 2.352 264 D HA -0.061 4.577 4.640 -0.004 0.000 0.232 264 D C 1.470 177.779 176.300 0.014 0.000 1.055 264 D CA 0.056 54.051 54.000 -0.008 0.000 0.891 264 D CB 0.261 41.017 40.800 -0.074 0.000 0.897 264 D HN -0.027 nan 8.370 nan 0.000 0.529 265 V N 0.578 120.514 119.914 0.036 0.000 2.568 265 V HA -0.273 3.845 4.120 -0.004 0.000 0.253 265 V C 0.967 177.168 176.094 0.178 0.000 1.072 265 V CA 1.734 64.071 62.300 0.063 0.000 1.084 265 V CB -0.239 31.601 31.823 0.027 0.000 0.676 265 V HN 0.151 nan 8.190 nan 0.000 0.469 266 N N -0.410 118.395 118.700 0.175 0.000 2.336 266 N HA 0.110 4.848 4.740 -0.004 0.000 0.189 266 N C -0.028 175.552 175.510 0.117 0.000 1.113 266 N CA 0.247 53.407 53.050 0.183 0.000 0.858 266 N CB 0.195 38.768 38.487 0.144 0.000 0.970 266 N HN 0.513 nan 8.380 nan 0.000 0.471 267 K N -0.131 120.330 120.400 0.100 0.000 2.206 267 K HA 0.133 4.451 4.320 -0.004 0.000 0.264 267 K C -0.643 176.043 176.600 0.143 0.000 0.967 267 K CA -0.748 55.602 56.287 0.104 0.000 0.844 267 K CB 1.621 34.146 32.500 0.043 0.000 1.099 267 K HN 0.114 nan 8.250 nan 0.000 0.441 268 W N 1.780 123.060 121.300 -0.032 0.000 2.257 268 W HA -0.033 4.625 4.660 -0.004 0.000 0.337 268 W C 0.775 177.261 176.519 -0.056 0.000 1.321 268 W CA 1.985 59.305 57.345 -0.042 0.000 1.267 268 W CB 0.614 30.040 29.460 -0.056 0.000 1.187 268 W HN 0.995 nan 8.180 nan 0.000 0.565 269 G N 3.861 112.539 108.800 -0.203 0.000 2.136 269 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.242 269 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.242 269 G C -0.229 174.558 174.900 -0.188 0.000 0.989 269 G CA -0.071 44.950 45.100 -0.131 0.000 0.682 269 G HN 0.636 nan 8.290 nan 0.000 0.522 270 L N 0.782 121.887 121.223 -0.197 0.000 2.573 270 L HA 0.290 4.628 4.340 -0.004 0.000 0.290 270 L C 0.952 177.713 176.870 -0.182 0.000 1.247 270 L CA 0.475 55.179 54.840 -0.226 0.000 0.876 270 L CB 0.141 42.120 42.059 -0.134 0.000 1.123 270 L HN 0.353 nan 8.230 nan 0.000 0.505 271 H N 4.173 123.228 119.070 -0.026 0.000 2.998 271 H HA 0.085 4.638 4.556 -0.004 0.000 0.241 271 H C 1.099 176.397 175.328 -0.051 0.000 1.852 271 H CA 0.050 56.089 56.048 -0.015 0.000 1.419 271 H CB 0.498 30.259 29.762 -0.001 0.000 1.793 271 H HN 0.605 nan 8.280 nan 0.000 0.553 272 V N 1.812 121.703 119.914 -0.038 0.000 2.515 272 V HA -0.252 3.866 4.120 -0.004 0.000 0.250 272 V C 1.346 177.276 176.094 -0.274 0.000 1.058 272 V CA 1.723 63.907 62.300 -0.195 0.000 1.064 272 V CB -0.451 31.203 31.823 -0.282 0.000 0.675 272 V HN 0.555 nan 8.190 nan 0.000 0.461 273 F N 0.323 120.217 119.950 -0.094 0.000 2.163 273 F HA 0.021 4.546 4.527 -0.004 0.000 0.297 273 F C 2.596 178.341 175.800 -0.092 0.000 1.094 273 F CA 1.858 59.773 58.000 -0.140 0.000 1.290 273 F CB -0.624 38.245 39.000 -0.218 0.000 1.017 273 F HN 0.017 nan 8.300 nan 0.000 0.483 274 R N 0.584 121.152 120.500 0.113 0.000 2.081 274 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 274 R C 2.210 178.524 176.300 0.023 0.000 1.131 274 R CA 1.528 57.655 56.100 0.045 0.000 0.960 274 R CB -0.545 29.773 30.300 0.030 0.000 0.856 274 R HN 0.264 nan 8.270 nan 0.000 0.436 275 I N 0.474 121.052 120.570 0.014 0.000 2.208 275 I HA -0.299 3.868 4.170 -0.004 0.000 0.245 275 I C 2.527 178.626 176.117 -0.029 0.000 1.097 275 I CA 1.368 62.660 61.300 -0.013 0.000 1.363 275 I CB -0.347 37.633 38.000 -0.033 0.000 1.051 275 I HN 0.269 nan 8.210 nan 0.000 0.413 276 A N 0.379 123.173 122.820 -0.043 0.000 1.859 276 A HA -0.303 4.015 4.320 -0.004 0.000 0.217 276 A C 2.209 179.783 177.584 -0.016 0.000 1.198 276 A CA 2.198 54.211 52.037 -0.040 0.000 0.629 276 A CB -0.817 18.161 19.000 -0.037 0.000 0.830 276 A HN 0.451 nan 8.150 nan 0.000 0.446 277 E N -0.426 119.775 120.200 0.001 0.000 2.021 277 E HA -0.199 4.149 4.350 -0.004 0.000 0.200 277 E C 2.004 178.598 176.600 -0.011 0.000 1.015 277 E CA 1.538 57.935 56.400 -0.004 0.000 0.824 277 E CB -0.351 29.347 29.700 -0.004 0.000 0.762 277 E HN 0.603 nan 8.360 nan 0.000 0.454 278 L N 0.925 122.142 121.223 -0.010 0.000 2.127 278 L HA -0.162 4.176 4.340 -0.004 0.000 0.211 278 L C 2.420 179.280 176.870 -0.016 0.000 1.089 278 L CA 1.191 56.024 54.840 -0.012 0.000 0.757 278 L CB -0.396 41.658 42.059 -0.007 0.000 0.899 278 L HN 0.184 nan 8.230 nan 0.000 0.434 279 S N -0.685 115.003 115.700 -0.020 0.000 2.603 279 S HA 0.132 4.600 4.470 -0.004 0.000 0.220 279 S C 1.430 176.014 174.600 -0.027 0.000 0.967 279 S CA 0.256 58.440 58.200 -0.027 0.000 0.920 279 S CB 0.043 63.222 63.200 -0.035 0.000 0.773 279 S HN 0.521 nan 8.310 nan 0.000 0.529 280 G N 1.969 110.755 108.800 -0.022 0.000 2.272 280 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.280 280 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.280 280 G C 0.157 175.045 174.900 -0.021 0.000 1.067 280 G CA 0.045 45.133 45.100 -0.020 0.000 0.902 280 G HN 0.882 nan 8.290 nan 0.000 0.500 281 N N -1.351 117.335 118.700 -0.022 0.000 2.756 281 N HA -0.189 4.549 4.740 -0.004 0.000 0.248 281 N C 0.828 176.318 175.510 -0.033 0.000 1.062 281 N CA 1.553 54.589 53.050 -0.024 0.000 0.696 281 N CB -0.409 38.070 38.487 -0.013 0.000 0.946 281 N HN 0.729 nan 8.380 nan 0.000 0.548 282 R N -0.397 120.078 120.500 -0.042 0.000 2.776 282 R HA 0.186 4.524 4.340 -0.004 0.000 0.391 282 R C -1.759 174.503 176.300 -0.064 0.000 1.116 282 R CA -0.784 55.286 56.100 -0.051 0.000 1.056 282 R CB 0.737 31.009 30.300 -0.046 0.000 1.369 282 R HN 0.335 nan 8.270 nan 0.000 0.590 283 P HA -0.180 nan 4.420 nan 0.000 0.216 283 P C 1.373 178.612 177.300 -0.102 0.000 1.150 283 P CA 0.807 63.852 63.100 -0.092 0.000 0.837 283 P CB 0.350 31.977 31.700 -0.122 0.000 0.786 284 L N -0.236 120.915 121.223 -0.121 0.000 2.072 284 L HA -0.046 4.292 4.340 -0.004 0.000 0.205 284 L C 2.272 179.087 176.870 -0.090 0.000 1.079 284 L CA 2.194 56.956 54.840 -0.130 0.000 0.752 284 L CB -1.724 40.231 42.059 -0.173 0.000 0.906 284 L HN -0.094 nan 8.230 nan 0.000 0.436 285 T N -0.364 114.144 114.554 -0.077 0.000 2.643 285 T HA -0.182 4.166 4.350 -0.004 0.000 0.264 285 T C 1.963 176.643 174.700 -0.034 0.000 1.045 285 T CA 2.389 64.452 62.100 -0.061 0.000 1.155 285 T CB -0.651 68.180 68.868 -0.063 0.000 0.863 285 T HN 0.386 nan 8.240 nan 0.000 0.420 286 V N 0.405 120.296 119.914 -0.039 0.000 2.343 286 V HA -0.115 4.003 4.120 -0.004 0.000 0.247 286 V C 2.284 178.386 176.094 0.013 0.000 1.051 286 V CA 1.494 63.786 62.300 -0.013 0.000 1.036 286 V CB -1.125 30.680 31.823 -0.030 0.000 0.654 286 V HN 0.473 nan 8.190 nan 0.000 0.451 287 I N -0.693 119.863 120.570 -0.025 0.000 2.142 287 I HA -0.191 3.977 4.170 -0.004 0.000 0.240 287 I C 2.964 179.073 176.117 -0.013 0.000 1.078 287 I CA 2.129 63.410 61.300 -0.032 0.000 1.343 287 I CB -0.357 37.604 38.000 -0.066 0.000 1.046 287 I HN 0.253 nan 8.210 nan 0.000 0.405 288 M N -0.316 119.272 119.600 -0.021 0.000 2.082 288 M HA -0.295 4.182 4.480 -0.004 0.000 0.258 288 M C 2.463 178.765 176.300 0.003 0.000 1.069 288 M CA 1.862 57.151 55.300 -0.017 0.000 1.102 288 M CB -1.573 30.947 32.600 -0.133 0.000 1.336 288 M HN 0.398 nan 8.290 nan 0.000 0.404 289 H N 0.028 119.045 119.070 -0.088 0.000 2.321 289 H HA -0.115 4.439 4.556 -0.004 0.000 0.300 289 H C 1.651 177.006 175.328 0.045 0.000 1.087 289 H CA 2.234 58.258 56.048 -0.040 0.000 1.319 289 H CB 0.134 29.867 29.762 -0.047 0.000 1.379 289 H HN 0.311 nan 8.280 nan 0.000 0.501 290 T N 1.501 116.119 114.554 0.106 0.000 2.635 290 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 290 T C 2.337 177.027 174.700 -0.016 0.000 1.040 290 T CA 1.752 63.878 62.100 0.044 0.000 1.156 290 T CB -0.425 68.457 68.868 0.024 0.000 0.863 290 T HN 0.275 nan 8.240 nan 0.000 0.430 291 I N -0.030 120.515 120.570 -0.042 0.000 2.208 291 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 291 I C 2.114 178.257 176.117 0.042 0.000 1.097 291 I CA 1.341 62.564 61.300 -0.128 0.000 1.363 291 I CB -0.388 37.500 38.000 -0.187 0.000 1.051 291 I HN 0.111 nan 8.210 nan 0.000 0.413 292 F N 1.011 120.889 119.950 -0.120 0.000 2.146 292 F HA -0.206 4.319 4.527 -0.004 0.000 0.298 292 F C 2.673 178.412 175.800 -0.101 0.000 1.096 292 F CA 1.389 59.337 58.000 -0.087 0.000 1.275 292 F CB -0.736 38.202 39.000 -0.103 0.000 1.008 292 F HN 0.103 nan 8.300 nan 0.000 0.480 293 Q N -0.363 119.436 119.800 -0.001 0.000 2.016 293 Q HA -0.250 4.088 4.340 -0.004 0.000 0.200 293 Q C 2.104 178.104 176.000 -0.000 0.000 0.978 293 Q CA 1.674 57.457 55.803 -0.033 0.000 0.833 293 Q CB -0.468 28.230 28.738 -0.066 0.000 0.895 293 Q HN 0.275 nan 8.270 nan 0.000 0.427 294 E N 1.124 121.326 120.200 0.004 0.000 2.187 294 E HA -0.208 4.140 4.350 -0.004 0.000 0.199 294 E C 1.174 177.799 176.600 0.041 0.000 1.004 294 E CA 1.412 57.828 56.400 0.028 0.000 0.813 294 E CB 0.090 29.805 29.700 0.025 0.000 0.736 294 E HN 0.159 nan 8.360 nan 0.000 0.468 295 R N -0.424 120.085 120.500 0.015 0.000 2.432 295 R HA 0.108 4.446 4.340 -0.004 0.000 0.260 295 R C -0.160 176.132 176.300 -0.013 0.000 0.935 295 R CA 0.517 56.624 56.100 0.011 0.000 1.080 295 R CB 0.324 30.621 30.300 -0.005 0.000 1.155 295 R HN 0.080 nan 8.270 nan 0.000 0.531 296 D N 0.362 120.757 120.400 -0.009 0.000 2.811 296 D HA -0.186 4.452 4.640 -0.004 0.000 0.231 296 D C 0.511 176.805 176.300 -0.011 0.000 1.157 296 D CA 0.503 54.498 54.000 -0.008 0.000 0.716 296 D CB -0.798 39.995 40.800 -0.013 0.000 1.077 296 D HN 0.269 nan 8.370 nan 0.000 0.428 297 L N -0.899 120.308 121.223 -0.026 0.000 2.217 297 L HA -0.096 4.242 4.340 -0.004 0.000 0.211 297 L C 2.264 179.232 176.870 0.163 0.000 1.107 297 L CA 0.559 55.414 54.840 0.025 0.000 0.783 297 L CB -0.190 41.656 42.059 -0.354 0.000 0.919 297 L HN 0.221 nan 8.230 nan 0.000 0.442 298 L N -0.218 121.094 121.223 0.147 0.000 2.027 298 L HA -0.197 4.140 4.340 -0.004 0.000 0.206 298 L C 2.611 179.541 176.870 0.100 0.000 1.074 298 L CA 1.569 56.505 54.840 0.160 0.000 0.745 298 L CB -0.550 41.579 42.059 0.117 0.000 0.898 298 L HN 0.136 nan 8.230 nan 0.000 0.433 299 K N -0.580 119.849 120.400 0.048 0.000 1.985 299 K HA -0.169 4.149 4.320 -0.004 0.000 0.210 299 K C 2.104 178.681 176.600 -0.039 0.000 1.047 299 K CA 1.980 58.272 56.287 0.008 0.000 0.932 299 K CB -0.226 32.268 32.500 -0.010 0.000 0.716 299 K HN 0.182 nan 8.250 nan 0.000 0.439 300 T N 0.239 114.733 114.554 -0.101 0.000 2.699 300 T HA -0.153 4.195 4.350 -0.004 0.000 0.268 300 T C 1.144 175.567 174.700 -0.462 0.000 1.036 300 T CA 1.600 63.507 62.100 -0.321 0.000 1.147 300 T CB -0.203 68.378 68.868 -0.479 0.000 0.862 300 T HN 0.181 nan 8.240 nan 0.000 0.446 301 F N 0.620 120.583 119.950 0.022 0.000 2.678 301 F HA 0.388 4.913 4.527 -0.003 0.000 0.305 301 F C 0.707 176.536 175.800 0.049 0.000 1.090 301 F CA -0.565 57.462 58.000 0.044 0.000 1.272 301 F CB -0.094 38.950 39.000 0.072 0.000 1.060 301 F HN -0.093 nan 8.300 nan 0.000 0.576 302 K N 1.308 121.795 120.400 0.145 0.000 3.393 302 K HA -0.196 4.122 4.320 -0.004 0.000 0.272 302 K C -0.680 175.991 176.600 0.119 0.000 1.004 302 K CA 0.299 56.648 56.287 0.102 0.000 0.764 302 K CB -2.012 30.532 32.500 0.074 0.000 1.373 302 K HN 0.303 nan 8.250 nan 0.000 0.458 303 I N 1.487 122.138 120.570 0.134 0.000 2.304 303 I HA 0.200 4.368 4.170 -0.004 0.000 0.291 303 I C -1.860 174.306 176.117 0.082 0.000 1.018 303 I CA -2.492 58.871 61.300 0.105 0.000 1.260 303 I CB 0.777 38.860 38.000 0.137 0.000 1.390 303 I HN -0.063 nan 8.210 nan 0.000 0.475 304 P HA -0.035 nan 4.420 nan 0.000 0.266 304 P C 0.845 178.183 177.300 0.064 0.000 1.195 304 P CA -0.024 63.108 63.100 0.054 0.000 0.768 304 P CB 1.063 32.787 31.700 0.040 0.000 0.838 305 V N 3.106 123.066 119.914 0.076 0.000 2.261 305 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 305 V C 1.837 177.978 176.094 0.078 0.000 1.047 305 V CA 2.611 64.976 62.300 0.108 0.000 1.015 305 V CB -1.015 30.885 31.823 0.128 0.000 0.642 305 V HN 0.724 nan 8.190 nan 0.000 0.446 306 D N -1.184 119.246 120.400 0.050 0.000 2.158 306 D HA -0.231 4.407 4.640 -0.004 0.000 0.197 306 D C 1.874 178.194 176.300 0.033 0.000 0.995 306 D CA 2.204 56.224 54.000 0.032 0.000 0.846 306 D CB -0.886 39.929 40.800 0.025 0.000 0.941 306 D HN 0.511 nan 8.370 nan 0.000 0.456 307 T N 0.514 115.089 114.554 0.035 0.000 2.896 307 T HA -0.035 4.313 4.350 -0.004 0.000 0.263 307 T C 1.872 176.595 174.700 0.038 0.000 1.050 307 T CA 0.551 62.669 62.100 0.031 0.000 1.140 307 T CB -0.214 68.661 68.868 0.012 0.000 0.877 307 T HN 0.054 nan 8.240 nan 0.000 0.457 308 L N 1.271 122.512 121.223 0.031 0.000 2.027 308 L HA 0.116 4.454 4.340 -0.004 0.000 0.206 308 L C 2.132 179.024 176.870 0.037 0.000 1.074 308 L CA 1.470 56.317 54.840 0.011 0.000 0.745 308 L CB -0.613 41.450 42.059 0.007 0.000 0.898 308 L HN 0.235 nan 8.230 nan 0.000 0.433 309 I N -1.122 119.473 120.570 0.041 0.000 2.179 309 I HA -0.318 3.850 4.170 -0.004 0.000 0.242 309 I C 2.236 178.357 176.117 0.007 0.000 1.088 309 I CA 1.765 63.067 61.300 0.003 0.000 1.357 309 I CB -0.896 37.084 38.000 -0.033 0.000 1.051 309 I HN 0.289 nan 8.210 nan 0.000 0.409 310 T N 0.089 114.659 114.554 0.027 0.000 2.674 310 T HA -0.258 4.089 4.350 -0.004 0.000 0.265 310 T C 1.818 176.542 174.700 0.040 0.000 1.039 310 T CA 1.635 63.753 62.100 0.029 0.000 1.150 310 T CB -0.528 68.364 68.868 0.040 0.000 0.864 310 T HN 0.343 nan 8.240 nan 0.000 0.427 311 Y N 1.651 121.930 120.300 -0.035 0.000 2.165 311 Y HA -0.105 4.442 4.550 -0.005 0.000 0.286 311 Y C 2.039 177.920 175.900 -0.033 0.000 1.155 311 Y CA 1.160 59.239 58.100 -0.035 0.000 1.164 311 Y CB -0.503 37.922 38.460 -0.059 0.000 0.978 311 Y HN 0.130 nan 8.280 nan 0.000 0.513 312 L N -0.701 120.511 121.223 -0.018 0.000 2.046 312 L HA -0.295 4.043 4.340 -0.004 0.000 0.208 312 L C 2.550 179.337 176.870 -0.138 0.000 1.077 312 L CA 1.807 56.588 54.840 -0.099 0.000 0.747 312 L CB -0.538 41.491 42.059 -0.050 0.000 0.896 312 L HN 0.329 nan 8.230 nan 0.000 0.432 313 M N -1.031 118.515 119.600 -0.090 0.000 2.108 313 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 313 M C 2.237 178.500 176.300 -0.062 0.000 1.066 313 M CA 1.958 57.221 55.300 -0.062 0.000 1.107 313 M CB -0.543 32.034 32.600 -0.037 0.000 1.356 313 M HN 0.224 nan 8.290 nan 0.000 0.406 314 T N 0.832 115.318 114.554 -0.115 0.000 2.857 314 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 314 T C 1.638 176.270 174.700 -0.113 0.000 1.048 314 T CA 0.968 63.019 62.100 -0.083 0.000 1.139 314 T CB -0.224 68.570 68.868 -0.124 0.000 0.874 314 T HN 0.219 nan 8.240 nan 0.000 0.455 315 L N 1.562 122.571 121.223 -0.357 0.000 1.976 315 L HA -0.013 4.324 4.340 -0.004 0.000 0.209 315 L C 2.449 179.334 176.870 0.026 0.000 1.071 315 L CA 2.002 56.666 54.840 -0.293 0.000 0.746 315 L CB -0.757 41.041 42.059 -0.434 0.000 0.890 315 L HN 0.225 nan 8.230 nan 0.000 0.432 316 E N -0.768 119.447 120.200 0.025 0.000 2.118 316 E HA -0.268 4.080 4.350 -0.004 0.000 0.195 316 E C 1.643 178.331 176.600 0.146 0.000 0.992 316 E CA 1.607 58.071 56.400 0.106 0.000 0.804 316 E CB -0.082 29.617 29.700 -0.001 0.000 0.741 316 E HN 0.551 nan 8.360 nan 0.000 0.458 317 D N -0.773 119.686 120.400 0.098 0.000 2.310 317 D HA -0.118 4.520 4.640 -0.004 0.000 0.212 317 D C 0.927 177.250 176.300 0.038 0.000 0.965 317 D CA 0.941 54.981 54.000 0.066 0.000 0.879 317 D CB -0.117 40.704 40.800 0.035 0.000 0.921 317 D HN 0.377 nan 8.370 nan 0.000 0.510 318 H N -1.716 117.371 119.070 0.029 0.000 2.551 318 H HA 0.152 4.706 4.556 -0.004 0.000 0.271 318 H C -0.322 174.967 175.328 -0.065 0.000 0.984 318 H CA -0.101 55.948 56.048 0.001 0.000 1.164 318 H CB -0.034 29.673 29.762 -0.091 0.000 1.437 318 H HN 0.092 nan 8.280 nan 0.000 0.550 319 Y N 0.511 120.866 120.300 0.091 0.000 2.301 319 Y HA 0.161 4.710 4.550 -0.001 0.000 0.325 319 Y C 0.338 176.345 175.900 0.178 0.000 1.203 319 Y CA -0.625 57.498 58.100 0.038 0.000 1.255 319 Y CB 0.579 39.031 38.460 -0.012 0.000 1.232 319 Y HN 0.223 nan 8.280 nan 0.000 0.501 320 H N 1.821 121.003 119.070 0.186 0.000 2.652 320 H HA 0.283 4.836 4.556 -0.004 0.000 0.298 320 H C 0.682 176.070 175.328 0.101 0.000 1.076 320 H CA -0.466 55.649 56.048 0.112 0.000 1.360 320 H CB 1.302 31.130 29.762 0.110 0.000 1.421 320 H HN 0.876 nan 8.280 nan 0.000 0.464 321 A N 3.239 126.165 122.820 0.176 0.000 2.024 321 A HA -0.175 4.143 4.320 -0.004 0.000 0.220 321 A C 1.605 179.244 177.584 0.091 0.000 1.164 321 A CA 1.658 53.756 52.037 0.102 0.000 0.643 321 A CB -0.150 18.883 19.000 0.055 0.000 0.806 321 A HN 0.768 nan 8.150 nan 0.000 0.451 322 D N -0.806 119.654 120.400 0.100 0.000 2.328 322 D HA 0.114 4.752 4.640 -0.004 0.000 0.221 322 D C -0.005 176.359 176.300 0.107 0.000 1.072 322 D CA 0.008 54.055 54.000 0.078 0.000 0.850 322 D CB -0.283 40.546 40.800 0.048 0.000 0.922 322 D HN 0.143 nan 8.370 nan 0.000 0.516 323 V N 1.290 121.294 119.914 0.150 0.000 2.439 323 V HA 0.420 4.538 4.120 -0.004 0.000 0.282 323 V C 1.499 177.659 176.094 0.111 0.000 1.039 323 V CA -0.243 62.147 62.300 0.150 0.000 0.913 323 V CB 1.257 33.200 31.823 0.200 0.000 0.983 323 V HN 0.191 nan 8.190 nan 0.000 0.460 324 A N 3.926 126.805 122.820 0.097 0.000 1.898 324 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 324 A C 1.770 179.420 177.584 0.111 0.000 1.181 324 A CA 1.875 53.960 52.037 0.081 0.000 0.620 324 A CB -0.327 18.704 19.000 0.052 0.000 0.819 324 A HN 0.937 nan 8.150 nan 0.000 0.442 325 Y N -1.147 119.120 120.300 -0.054 0.000 2.447 325 Y HA 0.220 4.768 4.550 -0.004 0.000 0.286 325 Y C 0.828 176.577 175.900 -0.252 0.000 1.153 325 Y CA 0.471 58.485 58.100 -0.144 0.000 1.241 325 Y CB 0.176 38.423 38.460 -0.356 0.000 1.284 325 Y HN 0.349 nan 8.280 nan 0.000 0.520 326 H N 2.192 121.205 119.070 -0.095 0.000 3.220 326 H HA 0.176 4.731 4.556 -0.003 0.000 0.225 326 H C -0.731 174.566 175.328 -0.050 0.000 1.869 326 H CA -0.006 55.884 56.048 -0.264 0.000 1.428 326 H CB -0.945 28.439 29.762 -0.631 0.000 1.792 326 H HN 0.417 nan 8.280 nan 0.000 0.595 327 N N -0.965 117.750 118.700 0.024 0.000 3.201 327 N HA 0.040 4.778 4.740 -0.004 0.000 0.344 327 N C 1.041 176.437 175.510 -0.189 0.000 1.465 327 N CA -0.903 52.198 53.050 0.084 0.000 0.731 327 N CB 0.277 38.806 38.487 0.071 0.000 1.677 327 N HN 0.103 nan 8.380 nan 0.000 0.631 328 N N 0.308 118.877 118.700 -0.219 0.000 2.149 328 N HA -0.148 4.590 4.740 -0.004 0.000 0.188 328 N C 1.273 176.585 175.510 -0.330 0.000 1.019 328 N CA 1.454 54.245 53.050 -0.432 0.000 0.857 328 N CB -0.645 37.727 38.487 -0.192 0.000 0.997 328 N HN 0.683 nan 8.380 nan 0.000 0.426 329 I N 0.418 120.881 120.570 -0.178 0.000 2.226 329 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 329 I C 2.635 178.695 176.117 -0.096 0.000 1.100 329 I CA 1.570 62.779 61.300 -0.151 0.000 1.374 329 I CB -0.625 37.286 38.000 -0.147 0.000 1.057 329 I HN 0.199 nan 8.210 nan 0.000 0.413 330 H N 1.493 120.442 119.070 -0.201 0.000 2.352 330 H HA -0.146 4.408 4.556 -0.004 0.000 0.299 330 H C 2.162 177.276 175.328 -0.357 0.000 1.097 330 H CA 1.782 57.579 56.048 -0.418 0.000 1.311 330 H CB -0.009 29.354 29.762 -0.664 0.000 1.377 330 H HN 0.295 nan 8.280 nan 0.000 0.504 331 A N 1.066 123.596 122.820 -0.484 0.000 1.858 331 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 331 A C 2.693 180.062 177.584 -0.358 0.000 1.190 331 A CA 1.985 53.726 52.037 -0.494 0.000 0.617 331 A CB -1.555 16.934 19.000 -0.852 0.000 0.827 331 A HN 0.645 nan 8.150 nan 0.000 0.443 332 A N -0.189 122.437 122.820 -0.322 0.000 1.917 332 A HA -0.261 4.057 4.320 -0.004 0.000 0.219 332 A C 1.858 179.305 177.584 -0.229 0.000 1.182 332 A CA 2.435 54.335 52.037 -0.229 0.000 0.633 332 A CB -0.788 18.091 19.000 -0.201 0.000 0.819 332 A HN 0.577 nan 8.150 nan 0.000 0.448 333 D N -0.688 119.543 120.400 -0.282 0.000 2.097 333 D HA -0.107 4.531 4.640 -0.004 0.000 0.197 333 D C 1.813 177.901 176.300 -0.354 0.000 0.984 333 D CA 1.532 55.352 54.000 -0.300 0.000 0.826 333 D CB -0.123 40.480 40.800 -0.328 0.000 0.973 333 D HN 0.144 nan 8.370 nan 0.000 0.460 334 V N -0.138 119.513 119.914 -0.439 0.000 2.343 334 V HA -0.192 3.926 4.120 -0.004 0.000 0.247 334 V C 2.623 178.582 176.094 -0.225 0.000 1.051 334 V CA 1.153 63.229 62.300 -0.373 0.000 1.036 334 V CB -0.359 31.191 31.823 -0.456 0.000 0.654 334 V HN 0.141 nan 8.190 nan 0.000 0.451 335 V N -0.270 119.539 119.914 -0.175 0.000 2.255 335 V HA -0.310 3.808 4.120 -0.004 0.000 0.247 335 V C 2.550 178.630 176.094 -0.024 0.000 1.051 335 V CA 2.363 64.618 62.300 -0.075 0.000 1.018 335 V CB -0.647 31.143 31.823 -0.055 0.000 0.641 335 V HN 0.557 nan 8.190 nan 0.000 0.445 336 Q N -0.147 119.617 119.800 -0.061 0.000 2.084 336 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 336 Q C 2.419 178.447 176.000 0.047 0.000 0.978 336 Q CA 2.272 58.075 55.803 0.000 0.000 0.844 336 Q CB -0.213 28.483 28.738 -0.071 0.000 0.898 336 Q HN 0.664 nan 8.270 nan 0.000 0.426 337 S N 0.047 115.690 115.700 -0.094 0.000 2.356 337 S HA -0.123 4.345 4.470 -0.004 0.000 0.223 337 S C 2.007 176.692 174.600 0.142 0.000 1.032 337 S CA 1.715 59.863 58.200 -0.087 0.000 1.005 337 S CB -0.491 62.532 63.200 -0.296 0.000 0.867 337 S HN 0.478 nan 8.310 nan 0.000 0.449 338 T N 0.884 115.465 114.554 0.046 0.000 2.684 338 T HA -0.193 4.154 4.350 -0.004 0.000 0.267 338 T C 1.725 176.491 174.700 0.109 0.000 1.036 338 T CA 1.931 64.056 62.100 0.041 0.000 1.148 338 T CB -0.593 68.261 68.868 -0.024 0.000 0.863 338 T HN 0.654 nan 8.240 nan 0.000 0.436 339 H N 0.989 120.086 119.070 0.045 0.000 2.319 339 H HA -0.082 4.472 4.556 -0.004 0.000 0.297 339 H C 1.971 177.362 175.328 0.106 0.000 1.097 339 H CA 1.865 57.951 56.048 0.063 0.000 1.285 339 H CB -0.689 29.106 29.762 0.054 0.000 1.368 339 H HN 0.168 nan 8.280 nan 0.000 0.495 340 V N 0.695 120.591 119.914 -0.030 0.000 2.358 340 V HA -0.210 3.907 4.120 -0.004 0.000 0.246 340 V C 2.800 178.941 176.094 0.079 0.000 1.047 340 V CA 1.710 64.003 62.300 -0.012 0.000 1.035 340 V CB -0.619 31.373 31.823 0.281 0.000 0.658 340 V HN 0.424 nan 8.190 nan 0.000 0.452 341 L N -0.744 120.587 121.223 0.180 0.000 2.079 341 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 341 L C 2.432 179.405 176.870 0.171 0.000 1.081 341 L CA 1.499 56.445 54.840 0.176 0.000 0.752 341 L CB -0.552 41.566 42.059 0.099 0.000 0.896 341 L HN 0.312 nan 8.230 nan 0.000 0.433 342 L N -0.714 120.567 121.223 0.097 0.000 2.079 342 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 342 L C 2.289 179.214 176.870 0.092 0.000 1.081 342 L CA 1.127 56.029 54.840 0.103 0.000 0.752 342 L CB -0.298 41.796 42.059 0.058 0.000 0.896 342 L HN 0.221 nan 8.230 nan 0.000 0.433 343 S N -1.725 113.978 115.700 0.004 0.000 2.603 343 S HA -0.033 4.435 4.470 -0.004 0.000 0.220 343 S C 0.896 175.509 174.600 0.022 0.000 0.967 343 S CA 0.035 58.229 58.200 -0.010 0.000 0.920 343 S CB -0.255 62.886 63.200 -0.097 0.000 0.773 343 S HN 0.335 nan 8.310 nan 0.000 0.529 344 T N 3.325 117.916 114.554 0.062 0.000 2.928 344 T HA 0.082 4.429 4.350 -0.004 0.000 0.305 344 T C -1.687 173.026 174.700 0.022 0.000 1.035 344 T CA -1.309 60.821 62.100 0.050 0.000 1.145 344 T CB 0.709 69.637 68.868 0.101 0.000 0.963 344 T HN 0.009 nan 8.240 nan 0.000 0.545 345 P HA -0.007 nan 4.420 nan 0.000 0.218 345 P C 1.185 178.464 177.300 -0.035 0.000 1.148 345 P CA 0.884 63.971 63.100 -0.022 0.000 0.822 345 P CB 0.013 31.692 31.700 -0.034 0.000 0.784 346 A N -0.930 121.858 122.820 -0.052 0.000 2.070 346 A HA -0.103 4.214 4.320 -0.004 0.000 0.220 346 A C 1.729 179.264 177.584 -0.081 0.000 1.159 346 A CA 1.269 53.257 52.037 -0.081 0.000 0.656 346 A CB -1.274 17.652 19.000 -0.124 0.000 0.800 346 A HN 0.200 nan 8.150 nan 0.000 0.453 347 L N -0.635 120.566 121.223 -0.037 0.000 2.910 347 L HA 0.222 4.559 4.340 -0.004 0.000 0.252 347 L C 0.519 177.377 176.870 -0.020 0.000 1.195 347 L CA -0.329 54.491 54.840 -0.033 0.000 1.003 347 L CB 0.141 42.270 42.059 0.117 0.000 1.328 347 L HN 0.340 nan 8.230 nan 0.000 0.540 348 E N 1.304 121.491 120.200 -0.022 0.000 2.376 348 E HA 0.200 4.548 4.350 -0.004 0.000 0.266 348 E C 1.087 177.669 176.600 -0.029 0.000 1.009 348 E CA 0.733 57.130 56.400 -0.006 0.000 0.902 348 E CB 0.740 30.434 29.700 -0.010 0.000 0.972 348 E HN 0.302 nan 8.360 nan 0.000 0.439 349 A N 2.862 125.678 122.820 -0.006 0.000 3.132 349 A HA -0.245 4.073 4.320 -0.004 0.000 0.266 349 A C 1.241 178.787 177.584 -0.063 0.000 1.216 349 A CA 1.261 53.287 52.037 -0.017 0.000 0.985 349 A CB -2.048 16.937 19.000 -0.024 0.000 1.102 349 A HN 0.476 nan 8.150 nan 0.000 0.833 350 V N -1.930 117.902 119.914 -0.136 0.000 2.379 350 V HA 0.037 4.155 4.120 -0.004 0.000 0.245 350 V C 1.172 177.038 176.094 -0.379 0.000 1.044 350 V CA 1.921 64.020 62.300 -0.335 0.000 1.036 350 V CB -0.463 31.008 31.823 -0.586 0.000 0.664 350 V HN 0.528 nan 8.190 nan 0.000 0.453 351 F N 0.782 120.743 119.950 0.020 0.000 2.421 351 F HA 0.462 4.987 4.527 -0.003 0.000 0.337 351 F C 0.954 176.778 175.800 0.039 0.000 1.105 351 F CA -1.190 56.829 58.000 0.031 0.000 1.049 351 F CB 0.945 39.969 39.000 0.040 0.000 1.139 351 F HN -0.052 nan 8.300 nan 0.000 0.479 352 T N -1.260 113.449 114.554 0.258 0.000 2.856 352 T HA 0.065 4.413 4.350 -0.004 0.000 0.306 352 T C 0.836 175.650 174.700 0.189 0.000 1.062 352 T CA -0.716 61.489 62.100 0.175 0.000 1.083 352 T CB 0.733 69.690 68.868 0.149 0.000 0.984 352 T HN 0.485 nan 8.240 nan 0.000 0.542 353 D N 0.267 120.766 120.400 0.166 0.000 2.149 353 D HA -0.115 4.523 4.640 -0.004 0.000 0.194 353 D C 1.856 178.379 176.300 0.371 0.000 1.001 353 D CA 0.882 55.017 54.000 0.226 0.000 0.849 353 D CB -0.320 40.553 40.800 0.123 0.000 0.939 353 D HN 0.455 nan 8.370 nan 0.000 0.449 354 L N 1.018 122.470 121.223 0.381 0.000 2.056 354 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 354 L C 1.991 178.901 176.870 0.067 0.000 1.078 354 L CA 1.684 56.661 54.840 0.228 0.000 0.749 354 L CB -0.288 41.888 42.059 0.195 0.000 0.901 354 L HN -0.055 nan 8.230 nan 0.000 0.433 355 E N -0.405 119.859 120.200 0.107 0.000 2.077 355 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 355 E C 2.246 178.828 176.600 -0.029 0.000 0.989 355 E CA 1.673 58.102 56.400 0.048 0.000 0.800 355 E CB -0.227 29.549 29.700 0.127 0.000 0.746 355 E HN 0.539 nan 8.360 nan 0.000 0.452 356 I N 0.661 121.243 120.570 0.021 0.000 2.163 356 I HA -0.282 3.886 4.170 -0.004 0.000 0.243 356 I C 2.422 178.532 176.117 -0.013 0.000 1.085 356 I CA 0.670 61.969 61.300 -0.003 0.000 1.347 356 I CB -0.185 37.851 38.000 0.060 0.000 1.044 356 I HN 0.148 nan 8.210 nan 0.000 0.408 357 L N 1.086 122.296 121.223 -0.021 0.000 2.012 357 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 357 L C 2.568 179.460 176.870 0.037 0.000 1.073 357 L CA 2.251 57.050 54.840 -0.068 0.000 0.748 357 L CB -0.841 41.048 42.059 -0.284 0.000 0.891 357 L HN 0.227 nan 8.230 nan 0.000 0.431 358 A N -0.676 122.140 122.820 -0.006 0.000 1.883 358 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 358 A C 2.422 180.070 177.584 0.106 0.000 1.186 358 A CA 2.036 54.105 52.037 0.055 0.000 0.624 358 A CB -1.202 17.806 19.000 0.012 0.000 0.822 358 A HN 0.578 nan 8.150 nan 0.000 0.444 359 A N -0.658 122.175 122.820 0.021 0.000 1.968 359 A HA 0.053 4.371 4.320 -0.004 0.000 0.217 359 A C 2.109 179.715 177.584 0.036 0.000 1.169 359 A CA 1.362 53.391 52.037 -0.014 0.000 0.638 359 A CB -0.449 18.480 19.000 -0.117 0.000 0.812 359 A HN 0.497 nan 8.150 nan 0.000 0.446 360 I N -2.264 118.361 120.570 0.092 0.000 2.277 360 I HA -0.113 4.055 4.170 -0.004 0.000 0.243 360 I C 2.272 178.525 176.117 0.226 0.000 1.094 360 I CA 0.973 62.360 61.300 0.146 0.000 1.393 360 I CB -0.287 37.815 38.000 0.170 0.000 1.078 360 I HN 0.408 nan 8.210 nan 0.000 0.417 361 F N 2.101 122.151 119.950 0.166 0.000 2.065 361 F HA -0.308 4.216 4.527 -0.005 0.000 0.298 361 F C 2.511 178.384 175.800 0.122 0.000 1.112 361 F CA 1.684 59.802 58.000 0.197 0.000 1.212 361 F CB -0.459 38.694 39.000 0.255 0.000 0.975 361 F HN 0.024 nan 8.300 nan 0.000 0.476 362 A N -0.569 122.335 122.820 0.141 0.000 1.917 362 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 362 A C 2.372 179.942 177.584 -0.023 0.000 1.182 362 A CA 2.277 54.326 52.037 0.020 0.000 0.633 362 A CB -1.369 17.674 19.000 0.071 0.000 0.819 362 A HN 0.464 nan 8.150 nan 0.000 0.448 363 S N -0.300 115.390 115.700 -0.017 0.000 2.368 363 S HA -0.050 4.418 4.470 -0.004 0.000 0.225 363 S C 2.316 176.949 174.600 0.056 0.000 1.030 363 S CA 1.207 59.381 58.200 -0.043 0.000 0.999 363 S CB -0.511 62.644 63.200 -0.075 0.000 0.844 363 S HN 0.828 nan 8.310 nan 0.000 0.459 364 A N 1.858 124.667 122.820 -0.019 0.000 1.908 364 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 364 A C 2.075 179.641 177.584 -0.029 0.000 1.181 364 A CA 1.628 53.637 52.037 -0.048 0.000 0.627 364 A CB -0.717 18.241 19.000 -0.070 0.000 0.818 364 A HN 0.694 nan 8.150 nan 0.000 0.445 365 I N -2.839 117.629 120.570 -0.170 0.000 3.883 365 I HA 0.050 4.218 4.170 -0.004 0.000 0.326 365 I C 1.887 177.929 176.117 -0.126 0.000 1.283 365 I CA 0.784 61.965 61.300 -0.198 0.000 1.161 365 I CB -0.556 37.162 38.000 -0.470 0.000 1.012 365 I HN 0.525 nan 8.210 nan 0.000 0.421 366 H N 0.519 119.527 119.070 -0.104 0.000 2.518 366 H HA -0.063 4.491 4.556 -0.004 0.000 0.289 366 H C 0.005 175.170 175.328 -0.272 0.000 1.051 366 H CA 1.154 57.146 56.048 -0.094 0.000 1.280 366 H CB -0.155 29.589 29.762 -0.030 0.000 1.380 366 H HN 0.395 nan 8.280 nan 0.000 0.566 367 D N 1.157 121.050 120.400 -0.846 0.000 2.599 367 D HA 0.126 4.764 4.640 -0.004 0.000 0.249 367 D C -0.169 175.639 176.300 -0.820 0.000 1.313 367 D CA -0.279 53.058 54.000 -1.104 0.000 0.815 367 D CB 0.883 41.435 40.800 -0.413 0.000 1.077 367 D HN 0.117 nan 8.370 nan 0.000 0.492 368 V N 1.303 120.742 119.914 -0.793 0.000 2.740 368 V HA 0.026 4.144 4.120 -0.004 0.000 0.303 368 V C 0.647 176.479 176.094 -0.436 0.000 1.054 368 V CA 0.565 62.223 62.300 -1.069 0.000 1.106 368 V CB 0.931 32.315 31.823 -0.731 0.000 0.957 368 V HN 0.355 nan 8.190 nan 0.000 0.486 369 D N 3.030 123.134 120.400 -0.493 0.000 2.870 369 D HA -0.224 4.414 4.640 -0.004 0.000 0.228 369 D C 0.053 176.250 176.300 -0.173 0.000 1.147 369 D CA 1.163 55.018 54.000 -0.242 0.000 0.757 369 D CB -1.462 39.398 40.800 0.101 0.000 1.091 369 D HN 0.860 nan 8.370 nan 0.000 0.429 370 H N 0.121 119.013 119.070 -0.297 0.000 2.899 370 H HA 0.175 4.729 4.556 -0.002 0.000 0.303 370 H C -1.528 173.706 175.328 -0.157 0.000 1.042 370 H CA -0.779 55.231 56.048 -0.063 0.000 1.479 370 H CB 1.239 30.987 29.762 -0.023 0.000 1.493 370 H HN 0.141 nan 8.280 nan 0.000 0.534 371 P HA 0.082 nan 4.420 nan 0.000 0.249 371 P C 0.661 178.158 177.300 0.329 0.000 1.229 371 P CA 1.039 64.328 63.100 0.314 0.000 0.788 371 P CB 0.415 32.226 31.700 0.186 0.000 1.072 372 G N -0.223 108.868 108.800 0.485 0.000 2.143 372 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.249 372 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.249 372 G C 0.034 175.040 174.900 0.176 0.000 0.981 372 G CA 0.127 45.388 45.100 0.269 0.000 0.665 372 G HN 0.583 nan 8.290 nan 0.000 0.528 373 V N -2.235 117.778 119.914 0.166 0.000 3.040 373 V HA 0.951 5.069 4.120 -0.004 0.000 0.312 373 V C 0.545 176.684 176.094 0.074 0.000 1.115 373 V CA -0.145 62.142 62.300 -0.021 0.000 0.998 373 V CB 1.548 33.172 31.823 -0.331 0.000 1.042 373 V HN 1.449 nan 8.190 nan 0.000 0.433 374 S N 1.616 117.339 115.700 0.039 0.000 2.600 374 S HA 0.228 4.696 4.470 -0.004 0.000 0.265 374 S C 0.854 175.495 174.600 0.069 0.000 1.325 374 S CA 0.038 58.270 58.200 0.053 0.000 1.002 374 S CB 0.429 63.636 63.200 0.011 0.000 0.921 374 S HN 0.833 nan 8.310 nan 0.000 0.554 375 N N 1.041 119.756 118.700 0.025 0.000 2.091 375 N HA -0.191 4.547 4.740 -0.004 0.000 0.193 375 N C 1.698 177.234 175.510 0.044 0.000 1.021 375 N CA 1.770 54.830 53.050 0.016 0.000 0.862 375 N CB -0.751 37.737 38.487 0.003 0.000 1.018 375 N HN 0.771 nan 8.380 nan 0.000 0.429 376 Q N -0.065 119.768 119.800 0.055 0.000 2.124 376 Q HA -0.006 4.332 4.340 -0.004 0.000 0.202 376 Q C 1.835 177.882 176.000 0.078 0.000 0.977 376 Q CA 1.097 56.931 55.803 0.051 0.000 0.850 376 Q CB -0.549 28.213 28.738 0.040 0.000 0.901 376 Q HN 0.436 nan 8.270 nan 0.000 0.429 377 F N -0.429 119.506 119.950 -0.026 0.000 2.146 377 F HA -0.099 4.426 4.527 -0.004 0.000 0.298 377 F C 1.535 177.325 175.800 -0.017 0.000 1.096 377 F CA 1.076 59.065 58.000 -0.017 0.000 1.275 377 F CB 0.017 39.011 39.000 -0.010 0.000 1.008 377 F HN 0.073 nan 8.300 nan 0.000 0.480 378 L N -0.235 121.065 121.223 0.128 0.000 2.093 378 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 378 L C 2.355 179.195 176.870 -0.050 0.000 1.085 378 L CA 1.208 56.065 54.840 0.028 0.000 0.755 378 L CB -0.605 41.478 42.059 0.040 0.000 0.904 378 L HN 0.189 nan 8.230 nan 0.000 0.435 379 I N -0.116 120.433 120.570 -0.035 0.000 2.163 379 I HA -0.275 3.893 4.170 -0.004 0.000 0.240 379 I C 2.128 178.196 176.117 -0.082 0.000 1.081 379 I CA 1.136 62.410 61.300 -0.043 0.000 1.353 379 I CB -0.394 37.595 38.000 -0.019 0.000 1.054 379 I HN 0.291 nan 8.210 nan 0.000 0.407 380 N N 0.327 118.959 118.700 -0.114 0.000 2.289 380 N HA -0.131 4.607 4.740 -0.004 0.000 0.184 380 N C 1.656 177.049 175.510 -0.196 0.000 1.016 380 N CA 1.829 54.794 53.050 -0.143 0.000 0.872 380 N CB -0.465 37.928 38.487 -0.157 0.000 0.973 380 N HN 0.473 nan 8.380 nan 0.000 0.433 381 T N -2.507 111.885 114.554 -0.270 0.000 3.122 381 T HA 0.124 4.472 4.350 -0.004 0.000 0.250 381 T C 0.174 174.785 174.700 -0.149 0.000 1.067 381 T CA -0.442 61.502 62.100 -0.261 0.000 0.966 381 T CB -0.117 68.505 68.868 -0.410 0.000 1.002 381 T HN -0.032 nan 8.240 nan 0.000 0.542 382 N N 2.245 120.878 118.700 -0.112 0.000 2.725 382 N HA -0.156 4.582 4.740 -0.004 0.000 0.251 382 N C 0.060 175.531 175.510 -0.065 0.000 1.031 382 N CA 1.074 54.080 53.050 -0.074 0.000 0.720 382 N CB -1.932 36.519 38.487 -0.061 0.000 0.930 382 N HN 0.928 nan 8.380 nan 0.000 0.543 383 S N -1.337 114.323 115.700 -0.067 0.000 2.579 383 S HA 0.100 4.567 4.470 -0.004 0.000 0.275 383 S C 1.349 175.921 174.600 -0.047 0.000 1.345 383 S CA -0.098 58.071 58.200 -0.051 0.000 1.031 383 S CB 1.967 65.144 63.200 -0.038 0.000 0.892 383 S HN 0.404 nan 8.310 nan 0.000 0.529 384 E N 0.647 120.819 120.200 -0.047 0.000 2.160 384 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 384 E C 1.482 178.039 176.600 -0.072 0.000 0.991 384 E CA 0.887 57.253 56.400 -0.056 0.000 0.810 384 E CB -0.139 29.531 29.700 -0.050 0.000 0.742 384 E HN 0.661 nan 8.360 nan 0.000 0.466 385 L N 0.658 121.843 121.223 -0.063 0.000 2.056 385 L HA -0.047 4.291 4.340 -0.004 0.000 0.207 385 L C 2.368 179.254 176.870 0.027 0.000 1.078 385 L CA 1.948 56.767 54.840 -0.036 0.000 0.749 385 L CB -0.951 41.063 42.059 -0.074 0.000 0.901 385 L HN 0.220 nan 8.230 nan 0.000 0.433 386 A N -1.233 121.591 122.820 0.006 0.000 1.898 386 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 386 A C 2.159 179.743 177.584 -0.001 0.000 1.181 386 A CA 1.369 53.419 52.037 0.023 0.000 0.620 386 A CB -0.679 18.319 19.000 -0.004 0.000 0.819 386 A HN 0.315 nan 8.150 nan 0.000 0.442 387 L N -1.511 119.690 121.223 -0.037 0.000 2.013 387 L HA -0.203 4.135 4.340 -0.004 0.000 0.212 387 L C 2.627 179.442 176.870 -0.091 0.000 1.073 387 L CA 2.442 57.249 54.840 -0.054 0.000 0.753 387 L CB -0.706 41.318 42.059 -0.058 0.000 0.890 387 L HN 0.472 nan 8.230 nan 0.000 0.432 388 M N -1.937 117.562 119.600 -0.167 0.000 2.117 388 M HA -0.218 4.260 4.480 -0.004 0.000 0.262 388 M C 1.506 177.564 176.300 -0.404 0.000 1.065 388 M CA 1.825 56.916 55.300 -0.348 0.000 1.114 388 M CB -0.286 31.974 32.600 -0.567 0.000 1.361 388 M HN 0.241 nan 8.290 nan 0.000 0.408 389 Y N -0.063 120.232 120.300 -0.010 0.000 2.524 389 Y HA 0.276 4.829 4.550 0.005 0.000 0.266 389 Y C 0.315 176.212 175.900 -0.005 0.000 1.180 389 Y CA -0.670 57.428 58.100 -0.003 0.000 1.244 389 Y CB -0.020 38.437 38.460 -0.006 0.000 1.125 389 Y HN 0.247 nan 8.280 nan 0.000 0.524 390 N N 1.519 120.266 118.700 0.079 0.000 2.738 390 N HA -0.238 4.500 4.740 -0.004 0.000 0.249 390 N C -0.742 174.802 175.510 0.056 0.000 1.047 390 N CA 1.488 54.569 53.050 0.050 0.000 0.707 390 N CB -1.271 37.244 38.487 0.046 0.000 0.937 390 N HN 0.536 nan 8.380 nan 0.000 0.545 391 D N -2.361 118.074 120.400 0.058 0.000 3.077 391 D HA -0.161 4.477 4.640 -0.004 0.000 0.217 391 D C -0.717 175.608 176.300 0.041 0.000 1.162 391 D CA 1.642 55.666 54.000 0.040 0.000 0.943 391 D CB -1.368 39.444 40.800 0.020 0.000 1.122 391 D HN 0.506 nan 8.370 nan 0.000 0.413 392 S N -0.427 115.308 115.700 0.059 0.000 2.474 392 S HA 0.449 4.917 4.470 -0.004 0.000 0.321 392 S C 0.362 174.968 174.600 0.010 0.000 1.080 392 S CA -0.453 57.770 58.200 0.038 0.000 1.106 392 S CB 1.996 65.225 63.200 0.047 0.000 0.984 392 S HN 0.159 nan 8.310 nan 0.000 0.464 393 S N 1.319 117.013 115.700 -0.009 0.000 3.559 393 S HA -0.139 4.329 4.470 -0.004 0.000 0.369 393 S C 1.338 175.865 174.600 -0.122 0.000 0.987 393 S CA 0.444 58.617 58.200 -0.045 0.000 1.187 393 S CB -1.650 61.527 63.200 -0.039 0.000 0.914 393 S HN 0.631 nan 8.310 nan 0.000 0.480 394 V N 0.527 120.387 119.914 -0.090 0.000 2.237 394 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 394 V C 2.278 178.235 176.094 -0.228 0.000 1.046 394 V CA 2.398 64.640 62.300 -0.096 0.000 1.007 394 V CB -0.501 31.319 31.823 -0.006 0.000 0.638 394 V HN 0.664 nan 8.190 nan 0.000 0.445 395 L N -0.401 120.670 121.223 -0.253 0.000 2.042 395 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 395 L C 2.624 179.054 176.870 -0.734 0.000 1.076 395 L CA 1.637 56.178 54.840 -0.499 0.000 0.749 395 L CB -0.548 41.247 42.059 -0.439 0.000 0.893 395 L HN 0.348 nan 8.230 nan 0.000 0.432 396 E N -0.271 119.735 120.200 -0.323 0.000 2.046 396 E HA -0.146 4.202 4.350 -0.004 0.000 0.190 396 E C 1.998 178.486 176.600 -0.187 0.000 0.982 396 E CA 0.758 57.094 56.400 -0.106 0.000 0.800 396 E CB -0.252 29.462 29.700 0.024 0.000 0.756 396 E HN 0.323 nan 8.360 nan 0.000 0.449 397 N N 0.244 118.747 118.700 -0.328 0.000 2.060 397 N HA -0.236 4.502 4.740 -0.004 0.000 0.195 397 N C 1.857 177.099 175.510 -0.446 0.000 1.028 397 N CA 1.606 54.352 53.050 -0.507 0.000 0.861 397 N CB -0.370 37.443 38.487 -1.123 0.000 1.029 397 N HN 0.282 nan 8.380 nan 0.000 0.428 398 H N 0.631 119.372 119.070 -0.548 0.000 2.357 398 H HA -0.048 4.505 4.556 -0.006 0.000 0.301 398 H C 1.885 177.108 175.328 -0.174 0.000 1.082 398 H CA 1.705 57.601 56.048 -0.253 0.000 1.342 398 H CB -0.132 29.499 29.762 -0.218 0.000 1.389 398 H HN 0.300 nan 8.280 nan 0.000 0.511 399 H N 0.197 119.146 119.070 -0.200 0.000 2.319 399 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 399 H C 2.645 177.813 175.328 -0.266 0.000 1.092 399 H CA 1.548 57.438 56.048 -0.264 0.000 1.302 399 H CB -0.680 28.983 29.762 -0.164 0.000 1.373 399 H HN 0.346 nan 8.280 nan 0.000 0.497 400 L N 0.180 121.361 121.223 -0.071 0.000 1.971 400 L HA -0.232 4.106 4.340 -0.004 0.000 0.215 400 L C 2.937 179.755 176.870 -0.087 0.000 1.072 400 L CA 1.329 56.092 54.840 -0.128 0.000 0.758 400 L CB -0.675 41.404 42.059 0.034 0.000 0.889 400 L HN 0.251 nan 8.230 nan 0.000 0.433 401 A N -0.497 122.337 122.820 0.023 0.000 1.892 401 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 401 A C 2.300 179.903 177.584 0.032 0.000 1.188 401 A CA 2.233 54.347 52.037 0.128 0.000 0.631 401 A CB -0.996 18.112 19.000 0.179 0.000 0.822 401 A HN 0.243 nan 8.150 nan 0.000 0.447 402 V N -0.117 119.699 119.914 -0.164 0.000 2.358 402 V HA -0.165 3.953 4.120 -0.004 0.000 0.246 402 V C 2.850 178.869 176.094 -0.125 0.000 1.047 402 V CA 1.855 64.041 62.300 -0.190 0.000 1.035 402 V CB -1.608 30.003 31.823 -0.353 0.000 0.658 402 V HN 0.632 nan 8.190 nan 0.000 0.452 403 G N -0.292 108.402 108.800 -0.176 0.000 2.513 403 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.219 403 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.219 403 G C 1.417 176.378 174.900 0.101 0.000 1.160 403 G CA 1.289 46.301 45.100 -0.145 0.000 0.767 403 G HN 0.459 nan 8.290 nan 0.000 0.571 404 F N 0.713 120.799 119.950 0.227 0.000 2.149 404 F HA 0.207 4.732 4.527 -0.005 0.000 0.294 404 F C 2.663 178.567 175.800 0.174 0.000 1.095 404 F CA 1.072 59.216 58.000 0.240 0.000 1.276 404 F CB -0.449 38.651 39.000 0.167 0.000 1.023 404 F HN 0.020 nan 8.300 nan 0.000 0.480 405 K N 0.334 120.906 120.400 0.286 0.000 2.152 405 K HA -0.135 4.183 4.320 -0.004 0.000 0.206 405 K C 1.936 178.620 176.600 0.141 0.000 1.048 405 K CA 1.022 57.413 56.287 0.174 0.000 0.933 405 K CB -0.413 32.151 32.500 0.106 0.000 0.721 405 K HN 0.254 nan 8.250 nan 0.000 0.447 406 L N 0.834 122.136 121.223 0.132 0.000 2.362 406 L HA -0.142 4.196 4.340 -0.004 0.000 0.219 406 L C 1.859 178.912 176.870 0.305 0.000 1.134 406 L CA 0.540 55.445 54.840 0.108 0.000 0.807 406 L CB -0.329 41.693 42.059 -0.061 0.000 0.927 406 L HN 0.218 nan 8.230 nan 0.000 0.447 407 L N -0.792 120.642 121.223 0.352 0.000 2.131 407 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 407 L C 2.260 179.217 176.870 0.146 0.000 1.092 407 L CA 1.194 56.165 54.840 0.219 0.000 0.759 407 L CB -0.356 41.798 42.059 0.158 0.000 0.903 407 L HN 0.327 nan 8.230 nan 0.000 0.435 408 Q N -0.403 119.478 119.800 0.135 0.000 2.451 408 Q HA 0.014 4.352 4.340 -0.004 0.000 0.206 408 Q C 0.176 176.224 176.000 0.079 0.000 0.947 408 Q CA 0.153 56.012 55.803 0.093 0.000 0.937 408 Q CB 0.207 28.996 28.738 0.085 0.000 1.025 408 Q HN 0.490 nan 8.270 nan 0.000 0.511 409 E N 1.221 121.474 120.200 0.089 0.000 2.392 409 E HA 0.002 4.349 4.350 -0.004 0.000 0.259 409 E C -0.253 176.387 176.600 0.067 0.000 1.108 409 E CA -0.414 56.028 56.400 0.070 0.000 0.916 409 E CB 0.542 30.280 29.700 0.062 0.000 0.989 409 E HN -0.035 nan 8.360 nan 0.000 0.432 410 E N 2.384 122.616 120.200 0.053 0.000 2.694 410 E HA -0.231 4.117 4.350 -0.004 0.000 0.250 410 E C -0.094 176.534 176.600 0.048 0.000 0.963 410 E CA 0.729 57.156 56.400 0.045 0.000 0.949 410 E CB -0.510 29.212 29.700 0.037 0.000 0.911 410 E HN 0.625 nan 8.360 nan 0.000 0.500 411 N N 3.147 121.873 118.700 0.043 0.000 2.714 411 N HA -0.279 4.459 4.740 -0.004 0.000 0.252 411 N C -0.531 175.012 175.510 0.055 0.000 1.014 411 N CA 0.515 53.589 53.050 0.040 0.000 0.735 411 N CB -1.082 37.425 38.487 0.033 0.000 0.924 411 N HN 0.499 nan 8.380 nan 0.000 0.540 412 C N -0.613 118.731 119.300 0.072 0.000 3.336 412 C HA 0.145 4.603 4.460 -0.004 0.000 0.291 412 C C 0.634 175.642 174.990 0.030 0.000 1.363 412 C CA -0.340 58.755 59.018 0.129 0.000 1.737 412 C CB -0.355 27.522 27.740 0.228 0.000 2.274 412 C HN 0.479 nan 8.230 nan 0.000 0.663 413 D N 2.104 122.493 120.400 -0.018 0.000 2.483 413 D HA 0.138 4.776 4.640 -0.004 0.000 0.220 413 D C 1.290 177.477 176.300 -0.188 0.000 1.173 413 D CA -0.215 53.732 54.000 -0.088 0.000 0.964 413 D CB -0.130 40.666 40.800 -0.007 0.000 1.046 413 D HN 0.605 nan 8.370 nan 0.000 0.517 414 I N -1.131 119.173 120.570 -0.442 0.000 3.083 414 I HA -0.009 4.159 4.170 -0.004 0.000 0.273 414 I C 0.295 176.113 176.117 -0.497 0.000 1.297 414 I CA 0.561 61.562 61.300 -0.497 0.000 1.452 414 I CB -0.338 37.266 38.000 -0.659 0.000 1.078 414 I HN 0.016 nan 8.210 nan 0.000 0.484 415 F N 2.160 122.029 119.950 -0.136 0.000 2.668 415 F HA 0.204 4.728 4.527 -0.005 0.000 0.297 415 F C 2.272 178.037 175.800 -0.059 0.000 1.124 415 F CA -0.626 57.299 58.000 -0.124 0.000 1.353 415 F CB -0.602 38.278 39.000 -0.199 0.000 0.992 415 F HN 0.223 nan 8.300 nan 0.000 0.524 416 Q N -0.074 119.769 119.800 0.072 0.000 2.170 416 Q HA -0.172 4.166 4.340 -0.004 0.000 0.203 416 Q C 0.805 176.847 176.000 0.070 0.000 0.976 416 Q CA 1.664 57.503 55.803 0.060 0.000 0.858 416 Q CB -0.349 28.407 28.738 0.031 0.000 0.907 416 Q HN 0.228 nan 8.270 nan 0.000 0.433 417 N N 0.217 118.970 118.700 0.087 0.000 2.336 417 N HA 0.134 4.872 4.740 -0.004 0.000 0.189 417 N C -0.304 175.274 175.510 0.114 0.000 1.113 417 N CA 0.082 53.186 53.050 0.090 0.000 0.858 417 N CB 0.178 38.718 38.487 0.089 0.000 0.970 417 N HN 0.135 nan 8.380 nan 0.000 0.471 418 L N 0.827 122.132 121.223 0.137 0.000 2.464 418 L HA 0.108 4.446 4.340 -0.004 0.000 0.264 418 L C 1.433 178.342 176.870 0.066 0.000 1.199 418 L CA 0.084 55.001 54.840 0.129 0.000 0.818 418 L CB 0.274 42.390 42.059 0.094 0.000 1.102 418 L HN 0.082 nan 8.230 nan 0.000 0.473 419 T N -2.028 112.557 114.554 0.052 0.000 2.847 419 T HA 0.212 4.560 4.350 -0.004 0.000 0.279 419 T C 1.048 175.746 174.700 -0.003 0.000 0.984 419 T CA -0.650 61.464 62.100 0.024 0.000 0.988 419 T CB 0.768 69.650 68.868 0.023 0.000 1.040 419 T HN 0.576 nan 8.240 nan 0.000 0.528 420 K N 0.454 120.847 120.400 -0.012 0.000 2.032 420 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 420 K C 2.271 178.845 176.600 -0.044 0.000 1.048 420 K CA 1.743 58.011 56.287 -0.031 0.000 0.927 420 K CB -0.295 32.188 32.500 -0.029 0.000 0.712 420 K HN 0.720 nan 8.250 nan 0.000 0.441 421 K N 0.750 121.132 120.400 -0.030 0.000 2.044 421 K HA -0.235 4.083 4.320 -0.004 0.000 0.210 421 K C 2.167 178.743 176.600 -0.040 0.000 1.049 421 K CA 1.966 58.234 56.287 -0.032 0.000 0.927 421 K CB -0.007 32.484 32.500 -0.015 0.000 0.713 421 K HN 0.252 nan 8.250 nan 0.000 0.443 422 Q N -0.286 119.498 119.800 -0.026 0.000 2.084 422 Q HA -0.145 4.193 4.340 -0.004 0.000 0.202 422 Q C 2.232 178.154 176.000 -0.129 0.000 0.978 422 Q CA 1.525 57.306 55.803 -0.037 0.000 0.844 422 Q CB 0.002 28.755 28.738 0.024 0.000 0.898 422 Q HN 0.300 nan 8.270 nan 0.000 0.426 423 R N 0.415 120.829 120.500 -0.144 0.000 2.066 423 R HA -0.123 4.215 4.340 -0.004 0.000 0.232 423 R C 2.311 178.485 176.300 -0.209 0.000 1.131 423 R CA 1.286 57.249 56.100 -0.228 0.000 0.955 423 R CB -0.233 29.961 30.300 -0.178 0.000 0.851 423 R HN 0.346 nan 8.270 nan 0.000 0.432 424 Q N 0.051 119.763 119.800 -0.147 0.000 2.112 424 Q HA -0.199 4.139 4.340 -0.004 0.000 0.206 424 Q C 2.248 178.173 176.000 -0.126 0.000 0.987 424 Q CA 1.950 57.673 55.803 -0.132 0.000 0.858 424 Q CB -0.192 28.486 28.738 -0.100 0.000 0.905 424 Q HN 0.197 nan 8.270 nan 0.000 0.420 425 S N 0.132 115.766 115.700 -0.109 0.000 2.377 425 S HA -0.064 4.404 4.470 -0.004 0.000 0.223 425 S C 1.761 176.318 174.600 -0.071 0.000 1.030 425 S CA 0.294 58.448 58.200 -0.078 0.000 0.970 425 S CB -0.194 62.981 63.200 -0.042 0.000 0.830 425 S HN 0.343 nan 8.310 nan 0.000 0.473 426 L N 2.206 123.340 121.223 -0.148 0.000 1.970 426 L HA -0.115 4.223 4.340 -0.004 0.000 0.212 426 L C 2.515 179.313 176.870 -0.119 0.000 1.071 426 L CA 2.284 57.003 54.840 -0.203 0.000 0.751 426 L CB -1.329 40.451 42.059 -0.465 0.000 0.889 426 L HN 0.401 nan 8.230 nan 0.000 0.432 427 R N 0.214 120.610 120.500 -0.174 0.000 2.112 427 R HA -0.293 4.045 4.340 -0.004 0.000 0.242 427 R C 2.481 178.792 176.300 0.019 0.000 1.137 427 R CA 2.605 58.636 56.100 -0.115 0.000 0.944 427 R CB -0.345 29.778 30.300 -0.294 0.000 0.857 427 R HN 0.367 nan 8.270 nan 0.000 0.435 428 K N -0.218 120.173 120.400 -0.016 0.000 2.147 428 K HA -0.148 4.170 4.320 -0.004 0.000 0.205 428 K C 2.122 178.799 176.600 0.129 0.000 1.049 428 K CA 1.797 58.104 56.287 0.033 0.000 0.936 428 K CB -0.003 32.476 32.500 -0.035 0.000 0.722 428 K HN 0.263 nan 8.250 nan 0.000 0.446 429 M N -0.112 119.572 119.600 0.141 0.000 2.123 429 M HA -0.136 4.342 4.480 -0.004 0.000 0.263 429 M C 2.107 178.494 176.300 0.146 0.000 1.069 429 M CA 1.124 56.529 55.300 0.174 0.000 1.133 429 M CB -0.042 32.642 32.600 0.140 0.000 1.356 429 M HN -0.034 nan 8.290 nan 0.000 0.415 430 V N 0.910 120.929 119.914 0.174 0.000 2.392 430 V HA -0.274 3.844 4.120 -0.004 0.000 0.249 430 V C 2.204 178.427 176.094 0.214 0.000 1.059 430 V CA 1.720 64.156 62.300 0.227 0.000 1.051 430 V CB -0.635 31.415 31.823 0.377 0.000 0.658 430 V HN 0.417 nan 8.190 nan 0.000 0.455 431 I N -0.035 120.685 120.570 0.249 0.000 2.142 431 I HA -0.239 3.929 4.170 -0.004 0.000 0.240 431 I C 2.345 178.539 176.117 0.130 0.000 1.078 431 I CA 1.726 63.146 61.300 0.200 0.000 1.343 431 I CB -0.499 37.611 38.000 0.183 0.000 1.046 431 I HN 0.298 nan 8.210 nan 0.000 0.405 432 D N 0.872 121.348 120.400 0.127 0.000 2.123 432 D HA -0.162 4.476 4.640 -0.004 0.000 0.196 432 D C 2.215 178.554 176.300 0.064 0.000 0.992 432 D CA 1.421 55.480 54.000 0.100 0.000 0.833 432 D CB -0.184 40.696 40.800 0.133 0.000 0.954 432 D HN 0.331 nan 8.370 nan 0.000 0.455 433 I N 0.192 120.801 120.570 0.064 0.000 2.133 433 I HA -0.223 3.945 4.170 -0.004 0.000 0.238 433 I C 2.419 178.560 176.117 0.040 0.000 1.074 433 I CA 0.640 61.960 61.300 0.033 0.000 1.342 433 I CB -0.182 37.833 38.000 0.025 0.000 1.053 433 I HN -0.115 nan 8.210 nan 0.000 0.404 434 V N 1.044 120.999 119.914 0.067 0.000 2.407 434 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 434 V C 2.331 178.478 176.094 0.088 0.000 1.055 434 V CA 1.559 63.912 62.300 0.089 0.000 1.049 434 V CB -0.554 31.321 31.823 0.087 0.000 0.662 434 V HN 0.385 nan 8.190 nan 0.000 0.455 435 L N 0.125 121.386 121.223 0.065 0.000 2.201 435 L HA -0.081 4.257 4.340 -0.004 0.000 0.212 435 L C 2.542 179.431 176.870 0.032 0.000 1.105 435 L CA 1.232 56.099 54.840 0.045 0.000 0.775 435 L CB -0.649 41.432 42.059 0.037 0.000 0.913 435 L HN 0.387 nan 8.230 nan 0.000 0.440 436 A N -0.201 122.630 122.820 0.018 0.000 2.168 436 A HA -0.120 4.198 4.320 -0.004 0.000 0.215 436 A C 2.216 179.773 177.584 -0.045 0.000 1.152 436 A CA 1.486 53.505 52.037 -0.030 0.000 0.716 436 A CB -0.646 18.326 19.000 -0.047 0.000 0.794 436 A HN 0.502 nan 8.150 nan 0.000 0.465 437 T N -2.576 112.007 114.554 0.049 0.000 3.113 437 T HA -0.004 4.344 4.350 -0.004 0.000 0.256 437 T C 0.514 175.312 174.700 0.163 0.000 1.131 437 T CA 0.390 62.573 62.100 0.138 0.000 1.074 437 T CB -0.385 68.620 68.868 0.228 0.000 0.944 437 T HN 0.288 nan 8.240 nan 0.000 0.516 438 D N 1.420 121.882 120.400 0.103 0.000 2.382 438 D HA 0.049 4.687 4.640 -0.004 0.000 0.259 438 D C 1.209 177.567 176.300 0.096 0.000 1.224 438 D CA -0.293 53.766 54.000 0.099 0.000 0.894 438 D CB 0.726 41.559 40.800 0.056 0.000 1.127 438 D HN -0.004 nan 8.370 nan 0.000 0.487 439 M N 2.563 122.249 119.600 0.144 0.000 2.346 439 M HA -0.165 4.313 4.480 -0.004 0.000 0.263 439 M C 1.951 178.336 176.300 0.141 0.000 1.064 439 M CA 0.801 56.204 55.300 0.171 0.000 1.083 439 M CB -1.107 31.597 32.600 0.173 0.000 1.399 439 M HN 0.495 nan 8.290 nan 0.000 0.435 440 S N -0.440 115.317 115.700 0.095 0.000 2.507 440 S HA -0.065 4.403 4.470 -0.004 0.000 0.235 440 S C 1.466 176.105 174.600 0.065 0.000 0.988 440 S CA 0.646 58.892 58.200 0.077 0.000 0.944 440 S CB -0.159 63.072 63.200 0.053 0.000 0.762 440 S HN 0.366 nan 8.310 nan 0.000 0.526 441 K N 0.392 120.820 120.400 0.047 0.000 2.358 441 K HA 0.157 4.474 4.320 -0.004 0.000 0.197 441 K C 1.331 177.915 176.600 -0.027 0.000 1.025 441 K CA 0.392 56.678 56.287 -0.002 0.000 1.104 441 K CB -0.276 32.202 32.500 -0.038 0.000 0.855 441 K HN 0.670 nan 8.250 nan 0.000 0.531 442 H N 1.727 120.766 119.070 -0.051 0.000 2.290 442 H HA -0.041 4.513 4.556 -0.004 0.000 0.298 442 H C 1.893 177.236 175.328 0.024 0.000 1.087 442 H CA 1.919 57.952 56.048 -0.024 0.000 1.291 442 H CB 0.188 30.039 29.762 0.147 0.000 1.369 442 H HN -0.118 nan 8.280 nan 0.000 0.492 443 M N 0.779 120.336 119.600 -0.072 0.000 2.108 443 M HA -0.178 4.300 4.480 -0.004 0.000 0.261 443 M C 1.822 178.054 176.300 -0.114 0.000 1.066 443 M CA 1.362 56.593 55.300 -0.115 0.000 1.107 443 M CB -0.942 31.680 32.600 0.037 0.000 1.356 443 M HN 0.521 nan 8.290 nan 0.000 0.406 444 N N 0.158 118.815 118.700 -0.072 0.000 2.188 444 N HA -0.075 4.663 4.740 -0.004 0.000 0.184 444 N C 1.955 177.418 175.510 -0.078 0.000 1.018 444 N CA 1.044 54.060 53.050 -0.056 0.000 0.858 444 N CB -0.072 38.395 38.487 -0.033 0.000 0.989 444 N HN 0.371 nan 8.380 nan 0.000 0.426 445 L N 0.681 121.833 121.223 -0.119 0.000 2.056 445 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 445 L C 2.408 179.219 176.870 -0.097 0.000 1.078 445 L CA 0.625 55.397 54.840 -0.114 0.000 0.749 445 L CB -0.320 41.633 42.059 -0.177 0.000 0.901 445 L HN 0.132 nan 8.230 nan 0.000 0.433 446 L N 0.254 121.376 121.223 -0.168 0.000 1.976 446 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 446 L C 2.717 179.550 176.870 -0.063 0.000 1.071 446 L CA 2.184 56.946 54.840 -0.130 0.000 0.746 446 L CB -0.959 40.966 42.059 -0.224 0.000 0.890 446 L HN 0.171 nan 8.230 nan 0.000 0.432 447 A N -0.787 121.996 122.820 -0.062 0.000 1.903 447 A HA -0.317 4.001 4.320 -0.004 0.000 0.219 447 A C 2.052 179.622 177.584 -0.022 0.000 1.191 447 A CA 2.280 54.298 52.037 -0.030 0.000 0.638 447 A CB -1.147 17.838 19.000 -0.025 0.000 0.823 447 A HN 0.556 nan 8.150 nan 0.000 0.451 448 D N -0.917 119.467 120.400 -0.027 0.000 2.149 448 D HA -0.127 4.511 4.640 -0.004 0.000 0.198 448 D C 1.778 178.071 176.300 -0.011 0.000 0.990 448 D CA 1.262 55.252 54.000 -0.018 0.000 0.839 448 D CB -0.278 40.511 40.800 -0.019 0.000 0.948 448 D HN 0.354 nan 8.370 nan 0.000 0.460 449 L N 0.723 121.942 121.223 -0.007 0.000 2.109 449 L HA -0.072 4.266 4.340 -0.004 0.000 0.207 449 L C 1.877 178.744 176.870 -0.004 0.000 1.086 449 L CA 1.625 56.471 54.840 0.009 0.000 0.760 449 L CB -0.134 41.949 42.059 0.039 0.000 0.910 449 L HN -0.138 nan 8.230 nan 0.000 0.437 450 K N -1.268 119.128 120.400 -0.007 0.000 2.057 450 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 450 K C 1.893 178.484 176.600 -0.015 0.000 1.049 450 K CA 1.899 58.181 56.287 -0.008 0.000 0.931 450 K CB -0.369 32.130 32.500 -0.002 0.000 0.714 450 K HN 0.358 nan 8.250 nan 0.000 0.440 451 T N 1.379 115.925 114.554 -0.014 0.000 2.759 451 T HA -0.162 4.186 4.350 -0.004 0.000 0.269 451 T C 1.742 176.429 174.700 -0.022 0.000 1.042 451 T CA 1.273 63.364 62.100 -0.015 0.000 1.140 451 T CB -0.079 68.782 68.868 -0.012 0.000 0.864 451 T HN 0.206 nan 8.240 nan 0.000 0.455 452 M N 0.455 120.040 119.600 -0.024 0.000 2.319 452 M HA -0.039 4.439 4.480 -0.004 0.000 0.265 452 M C 1.973 178.243 176.300 -0.050 0.000 1.068 452 M CA 0.990 56.270 55.300 -0.035 0.000 1.118 452 M CB -0.005 32.575 32.600 -0.032 0.000 1.395 452 M HN 0.085 nan 8.290 nan 0.000 0.435 453 V N -0.220 119.664 119.914 -0.049 0.000 2.488 453 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 453 V C 1.846 177.911 176.094 -0.049 0.000 1.046 453 V CA 1.611 63.875 62.300 -0.060 0.000 1.053 453 V CB -0.654 31.136 31.823 -0.056 0.000 0.679 453 V HN 0.459 nan 8.190 nan 0.000 0.458 454 E N 0.528 120.706 120.200 -0.037 0.000 2.038 454 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 454 E C 1.832 178.412 176.600 -0.033 0.000 1.000 454 E CA 1.922 58.303 56.400 -0.031 0.000 0.803 454 E CB -0.208 29.479 29.700 -0.022 0.000 0.750 454 E HN 0.555 nan 8.360 nan 0.000 0.448 455 T N 0.916 115.451 114.554 -0.032 0.000 3.235 455 T HA 0.052 4.400 4.350 -0.004 0.000 0.251 455 T C 0.331 175.007 174.700 -0.040 0.000 1.060 455 T CA -0.205 61.876 62.100 -0.032 0.000 0.949 455 T CB -0.024 68.828 68.868 -0.027 0.000 1.020 455 T HN 0.020 nan 8.240 nan 0.000 0.564 456 K N 2.521 122.891 120.400 -0.049 0.000 2.511 456 K HA -0.053 4.264 4.320 -0.004 0.000 0.277 456 K C -0.207 176.360 176.600 -0.055 0.000 1.025 456 K CA 0.835 57.086 56.287 -0.061 0.000 1.112 456 K CB 0.272 32.730 32.500 -0.070 0.000 0.859 456 K HN 0.227 nan 8.250 nan 0.000 0.485 457 K N 2.848 123.213 120.400 -0.059 0.000 2.318 457 K HA 0.402 4.720 4.320 -0.004 0.000 0.249 457 K C -0.830 175.732 176.600 -0.064 0.000 0.942 457 K CA -0.972 55.282 56.287 -0.054 0.000 0.808 457 K CB 2.034 34.505 32.500 -0.047 0.000 1.189 457 K HN 0.463 nan 8.250 nan 0.000 0.428 458 V N -1.527 118.353 119.914 -0.058 0.000 3.155 458 V HA 0.624 4.742 4.120 -0.004 0.000 0.313 458 V C -0.637 175.424 176.094 -0.054 0.000 1.162 458 V CA -0.604 61.659 62.300 -0.063 0.000 1.048 458 V CB 1.828 33.616 31.823 -0.058 0.000 1.092 458 V HN 0.787 nan 8.190 nan 0.000 0.447 459 T N 0.403 114.924 114.554 -0.056 0.000 2.795 459 T HA 0.346 4.694 4.350 -0.004 0.000 0.282 459 T C 0.997 175.673 174.700 -0.041 0.000 0.980 459 T CA 0.425 62.498 62.100 -0.046 0.000 1.012 459 T CB 1.129 69.969 68.868 -0.047 0.000 0.936 459 T HN 0.952 nan 8.240 nan 0.000 0.457 460 S N 3.167 118.847 115.700 -0.034 0.000 2.520 460 S HA -0.093 4.375 4.470 -0.004 0.000 0.249 460 S C 2.082 176.665 174.600 -0.029 0.000 0.983 460 S CA 0.976 59.158 58.200 -0.029 0.000 0.958 460 S CB -0.411 62.775 63.200 -0.024 0.000 0.750 460 S HN 0.821 nan 8.310 nan 0.000 0.527 461 S N 0.349 116.030 115.700 -0.031 0.000 2.571 461 S HA 0.004 4.472 4.470 -0.004 0.000 0.245 461 S C 1.635 176.213 174.600 -0.036 0.000 0.976 461 S CA 1.090 59.271 58.200 -0.032 0.000 0.954 461 S CB -0.639 62.541 63.200 -0.035 0.000 0.756 461 S HN 0.842 nan 8.310 nan 0.000 0.535 462 G N -0.830 107.946 108.800 -0.039 0.000 2.199 462 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.254 462 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.254 462 G C 0.171 175.039 174.900 -0.053 0.000 0.982 462 G CA 0.224 45.300 45.100 -0.041 0.000 0.632 462 G HN 0.583 nan 8.290 nan 0.000 0.529 463 V N 1.435 121.312 119.914 -0.061 0.000 2.612 463 V HA 0.694 4.812 4.120 -0.004 0.000 0.301 463 V C 0.728 176.765 176.094 -0.095 0.000 1.046 463 V CA -0.849 61.404 62.300 -0.079 0.000 0.946 463 V CB 1.642 33.418 31.823 -0.078 0.000 1.003 463 V HN 0.477 nan 8.190 nan 0.000 0.459 464 L N 4.991 126.142 121.223 -0.119 0.000 2.490 464 L HA 0.248 4.586 4.340 -0.004 0.000 0.274 464 L C -0.367 176.419 176.870 -0.140 0.000 1.201 464 L CA 0.490 55.251 54.840 -0.132 0.000 0.869 464 L CB 0.621 42.584 42.059 -0.161 0.000 1.123 464 L HN 0.606 nan 8.230 nan 0.000 0.484 465 L N 6.309 127.463 121.223 -0.114 0.000 2.289 465 L HA 0.541 4.879 4.340 -0.004 0.000 0.285 465 L C -1.128 175.680 176.870 -0.104 0.000 1.049 465 L CA 0.059 54.837 54.840 -0.105 0.000 0.804 465 L CB 0.810 42.825 42.059 -0.075 0.000 1.195 465 L HN 0.559 nan 8.230 nan 0.000 0.428 466 L N 5.497 126.652 121.223 -0.112 0.000 2.492 466 L HA 0.368 4.706 4.340 -0.004 0.000 0.258 466 L C 0.119 176.953 176.870 -0.060 0.000 1.028 466 L CA -0.531 54.254 54.840 -0.092 0.000 0.900 466 L CB 1.266 43.245 42.059 -0.133 0.000 1.191 466 L HN 0.551 nan 8.230 nan 0.000 0.459 467 D N 1.102 121.481 120.400 -0.035 0.000 2.078 467 D HA -0.088 4.550 4.640 -0.004 0.000 0.193 467 D C 0.747 177.053 176.300 0.009 0.000 0.990 467 D CA 1.592 55.583 54.000 -0.015 0.000 0.827 467 D CB 0.179 40.973 40.800 -0.009 0.000 0.975 467 D HN 0.588 nan 8.370 nan 0.000 0.451 468 N N -0.774 117.939 118.700 0.022 0.000 2.518 468 N HA -0.030 4.708 4.740 -0.004 0.000 0.284 468 N C 0.749 176.314 175.510 0.092 0.000 1.230 468 N CA -0.639 52.450 53.050 0.065 0.000 0.941 468 N CB 0.573 39.097 38.487 0.063 0.000 1.219 468 N HN -0.022 nan 8.380 nan 0.000 0.560 469 Y N 0.683 120.999 120.300 0.027 0.000 2.097 469 Y HA -0.255 4.293 4.550 -0.003 0.000 0.282 469 Y C 2.788 178.716 175.900 0.046 0.000 1.152 469 Y CA 2.753 60.877 58.100 0.040 0.000 1.136 469 Y CB -0.641 37.837 38.460 0.030 0.000 0.975 469 Y HN 0.670 nan 8.280 nan 0.000 0.498 470 S N -0.244 115.474 115.700 0.031 0.000 2.374 470 S HA -0.238 4.230 4.470 -0.004 0.000 0.227 470 S C 1.822 176.366 174.600 -0.094 0.000 1.037 470 S CA 2.021 60.196 58.200 -0.042 0.000 1.024 470 S CB -0.600 62.629 63.200 0.049 0.000 0.861 470 S HN 0.636 nan 8.310 nan 0.000 0.456 471 D N 0.623 120.991 120.400 -0.053 0.000 2.123 471 D HA -0.008 4.629 4.640 -0.004 0.000 0.200 471 D C 2.346 178.626 176.300 -0.033 0.000 0.976 471 D CA 0.852 54.830 54.000 -0.037 0.000 0.831 471 D CB -0.290 40.495 40.800 -0.025 0.000 0.974 471 D HN 0.469 nan 8.370 nan 0.000 0.469 472 R N 0.137 120.607 120.500 -0.050 0.000 2.091 472 R HA -0.111 4.226 4.340 -0.004 0.000 0.238 472 R C 2.279 178.581 176.300 0.004 0.000 1.136 472 R CA 0.714 56.843 56.100 0.048 0.000 0.959 472 R CB -0.259 30.072 30.300 0.051 0.000 0.856 472 R HN 0.132 nan 8.270 nan 0.000 0.437 473 I N 1.199 121.608 120.570 -0.268 0.000 2.353 473 I HA -0.193 3.975 4.170 -0.004 0.000 0.248 473 I C 2.024 178.072 176.117 -0.116 0.000 1.119 473 I CA 1.453 62.579 61.300 -0.291 0.000 1.417 473 I CB -0.080 37.564 38.000 -0.594 0.000 1.078 473 I HN 0.111 nan 8.210 nan 0.000 0.421 474 Q N -0.683 119.068 119.800 -0.081 0.000 2.124 474 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 474 Q C 2.287 178.315 176.000 0.047 0.000 0.977 474 Q CA 1.947 57.739 55.803 -0.018 0.000 0.850 474 Q CB -0.193 28.537 28.738 -0.013 0.000 0.901 474 Q HN 0.398 nan 8.270 nan 0.000 0.429 475 V N 0.955 120.929 119.914 0.099 0.000 2.261 475 V HA -0.276 3.842 4.120 -0.004 0.000 0.246 475 V C 2.167 178.373 176.094 0.185 0.000 1.047 475 V CA 1.634 64.071 62.300 0.228 0.000 1.015 475 V CB -0.521 31.497 31.823 0.326 0.000 0.642 475 V HN 0.362 nan 8.190 nan 0.000 0.446 476 L N -0.668 120.584 121.223 0.048 0.000 2.046 476 L HA -0.260 4.078 4.340 -0.004 0.000 0.208 476 L C 2.686 179.517 176.870 -0.065 0.000 1.077 476 L CA 1.690 56.471 54.840 -0.097 0.000 0.747 476 L CB -0.684 41.260 42.059 -0.192 0.000 0.896 476 L HN 0.388 nan 8.230 nan 0.000 0.432 477 Q N -0.118 119.660 119.800 -0.037 0.000 2.002 477 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 477 Q C 2.123 178.108 176.000 -0.026 0.000 0.988 477 Q CA 1.759 57.541 55.803 -0.034 0.000 0.843 477 Q CB -0.241 28.477 28.738 -0.034 0.000 0.908 477 Q HN 0.483 nan 8.270 nan 0.000 0.420 478 N N 0.368 119.072 118.700 0.007 0.000 2.205 478 N HA -0.177 4.561 4.740 -0.004 0.000 0.186 478 N C 1.731 177.088 175.510 -0.255 0.000 1.015 478 N CA 1.069 54.118 53.050 -0.001 0.000 0.862 478 N CB -0.188 38.371 38.487 0.120 0.000 0.986 478 N HN 0.290 nan 8.380 nan 0.000 0.429 479 M N 0.759 120.181 119.600 -0.297 0.000 2.065 479 M HA -0.173 4.305 4.480 -0.004 0.000 0.259 479 M C 1.880 177.930 176.300 -0.417 0.000 1.071 479 M CA 1.598 56.540 55.300 -0.596 0.000 1.109 479 M CB -0.061 32.386 32.600 -0.255 0.000 1.313 479 M HN -0.123 nan 8.290 nan 0.000 0.408 480 V N -0.296 119.480 119.914 -0.229 0.000 2.427 480 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 480 V C 2.342 178.335 176.094 -0.167 0.000 1.051 480 V CA 2.248 64.434 62.300 -0.191 0.000 1.048 480 V CB -1.300 30.435 31.823 -0.146 0.000 0.666 480 V HN 0.613 nan 8.190 nan 0.000 0.456 481 H N -0.309 118.628 119.070 -0.222 0.000 2.321 481 H HA -0.172 4.382 4.556 -0.003 0.000 0.300 481 H C 2.273 177.472 175.328 -0.214 0.000 1.087 481 H CA 2.194 58.147 56.048 -0.160 0.000 1.319 481 H CB -0.661 29.038 29.762 -0.105 0.000 1.379 481 H HN 0.387 nan 8.280 nan 0.000 0.501 482 C N 0.577 119.583 119.300 -0.490 0.000 2.413 482 C HA -0.092 4.366 4.460 -0.004 0.000 0.276 482 C C 3.129 177.950 174.990 -0.282 0.000 1.248 482 C CA 1.144 59.700 59.018 -0.769 0.000 1.742 482 C CB -1.437 25.436 27.740 -1.445 0.000 2.017 482 C HN 0.789 nan 8.230 nan 0.000 0.481 483 A N 0.109 122.805 122.820 -0.208 0.000 1.908 483 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 483 A C 1.905 179.420 177.584 -0.115 0.000 1.181 483 A CA 2.364 54.359 52.037 -0.070 0.000 0.627 483 A CB -0.671 18.240 19.000 -0.148 0.000 0.818 483 A HN 0.565 nan 8.150 nan 0.000 0.445 484 D N -0.601 119.710 120.400 -0.148 0.000 2.178 484 D HA -0.022 4.616 4.640 -0.004 0.000 0.202 484 D C 0.893 177.222 176.300 0.049 0.000 0.974 484 D CA 0.804 54.778 54.000 -0.044 0.000 0.841 484 D CB -0.060 40.749 40.800 0.016 0.000 0.953 484 D HN 0.394 nan 8.370 nan 0.000 0.478 485 L N 0.384 121.600 121.223 -0.012 0.000 3.108 485 L HA 0.193 4.531 4.340 -0.004 0.000 0.251 485 L C 1.187 178.193 176.870 0.228 0.000 1.315 485 L CA -0.139 54.745 54.840 0.073 0.000 1.048 485 L CB 0.543 42.559 42.059 -0.072 0.000 1.432 485 L HN -0.070 nan 8.230 nan 0.000 0.543 486 S N -3.541 112.257 115.700 0.163 0.000 2.524 486 S HA 0.036 4.504 4.470 -0.004 0.000 0.215 486 S C 1.220 175.764 174.600 -0.092 0.000 0.986 486 S CA -0.203 58.112 58.200 0.191 0.000 0.911 486 S CB -0.171 63.191 63.200 0.270 0.000 0.805 486 S HN 0.491 nan 8.310 nan 0.000 0.501 487 N N 3.280 121.888 118.700 -0.154 0.000 2.037 487 N HA -0.080 4.658 4.740 -0.004 0.000 0.196 487 N C -1.344 173.965 175.510 -0.334 0.000 1.034 487 N CA 1.772 54.725 53.050 -0.160 0.000 0.861 487 N CB -1.032 37.427 38.487 -0.046 0.000 1.039 487 N HN 0.410 nan 8.380 nan 0.000 0.427 488 P HA -0.085 nan 4.420 nan 0.000 0.228 488 P C 0.805 177.727 177.300 -0.630 0.000 1.151 488 P CA 1.219 63.524 63.100 -1.325 0.000 0.770 488 P CB -0.129 31.133 31.700 -0.729 0.000 0.786 489 T N -4.840 109.482 114.554 -0.388 0.000 3.163 489 T HA 0.172 4.520 4.350 -0.004 0.000 0.252 489 T C 0.695 175.405 174.700 0.018 0.000 1.056 489 T CA -0.182 61.755 62.100 -0.272 0.000 0.947 489 T CB -0.291 68.239 68.868 -0.563 0.000 1.016 489 T HN -0.131 nan 8.240 nan 0.000 0.554 490 K N 1.714 122.100 120.400 -0.022 0.000 2.185 490 K HA 0.489 4.807 4.320 -0.004 0.000 0.240 490 K C -2.987 173.666 176.600 0.088 0.000 0.983 490 K CA -2.664 53.648 56.287 0.041 0.000 0.873 490 K CB 0.942 33.441 32.500 -0.002 0.000 1.118 490 K HN -0.045 nan 8.250 nan 0.000 0.441 491 P HA -0.098 nan 4.420 nan 0.000 0.261 491 P C 0.942 178.282 177.300 0.066 0.000 1.173 491 P CA 0.016 63.156 63.100 0.066 0.000 0.760 491 P CB 0.335 32.075 31.700 0.066 0.000 0.783 492 L N 4.204 125.420 121.223 -0.011 0.000 2.064 492 L HA -0.272 4.066 4.340 -0.004 0.000 0.216 492 L C 2.279 179.068 176.870 -0.136 0.000 1.077 492 L CA 2.057 56.829 54.840 -0.114 0.000 0.766 492 L CB -1.159 40.645 42.059 -0.424 0.000 0.890 492 L HN 0.478 nan 8.230 nan 0.000 0.435 493 Q N -0.785 118.940 119.800 -0.124 0.000 2.170 493 Q HA -0.195 4.143 4.340 -0.004 0.000 0.203 493 Q C 2.169 178.125 176.000 -0.074 0.000 0.976 493 Q CA 1.961 57.684 55.803 -0.133 0.000 0.858 493 Q CB -0.855 27.814 28.738 -0.116 0.000 0.907 493 Q HN 0.598 nan 8.270 nan 0.000 0.433 494 L N -0.279 120.974 121.223 0.050 0.000 2.005 494 L HA -0.144 4.194 4.340 -0.004 0.000 0.207 494 L C 2.674 179.676 176.870 0.220 0.000 1.072 494 L CA 1.450 56.374 54.840 0.139 0.000 0.744 494 L CB -0.869 41.339 42.059 0.248 0.000 0.895 494 L HN 0.113 nan 8.230 nan 0.000 0.433 495 Y N 1.415 121.831 120.300 0.193 0.000 2.151 495 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 495 Y C 2.727 178.766 175.900 0.231 0.000 1.166 495 Y CA 1.467 59.756 58.100 0.315 0.000 1.163 495 Y CB -0.416 38.176 38.460 0.219 0.000 0.974 495 Y HN 0.065 nan 8.280 nan 0.000 0.511 496 R N -0.120 120.383 120.500 0.004 0.000 2.092 496 R HA -0.166 4.172 4.340 -0.004 0.000 0.231 496 R C 2.222 178.458 176.300 -0.107 0.000 1.119 496 R CA 1.547 57.574 56.100 -0.123 0.000 0.970 496 R CB -0.354 29.814 30.300 -0.219 0.000 0.864 496 R HN 0.564 nan 8.270 nan 0.000 0.440 497 Q N -0.738 118.928 119.800 -0.223 0.000 2.079 497 Q HA -0.178 4.160 4.340 -0.004 0.000 0.200 497 Q C 1.926 177.798 176.000 -0.213 0.000 0.974 497 Q CA 1.547 57.089 55.803 -0.435 0.000 0.840 497 Q CB -0.129 27.994 28.738 -1.025 0.000 0.898 497 Q HN 0.460 nan 8.270 nan 0.000 0.430 498 W N 0.410 121.803 121.300 0.155 0.000 2.381 498 W HA -0.146 4.511 4.660 -0.004 0.000 0.301 498 W C 2.467 179.050 176.519 0.106 0.000 1.205 498 W CA 1.038 58.542 57.345 0.265 0.000 1.285 498 W CB -0.384 29.313 29.460 0.394 0.000 1.133 498 W HN 0.072 nan 8.180 nan 0.000 0.521 499 T N 0.223 114.932 114.554 0.258 0.000 2.708 499 T HA -0.213 4.134 4.350 -0.004 0.000 0.266 499 T C 1.059 175.717 174.700 -0.070 0.000 1.037 499 T CA 1.822 63.939 62.100 0.028 0.000 1.146 499 T CB -0.641 68.211 68.868 -0.026 0.000 0.865 499 T HN 0.017 nan 8.240 nan 0.000 0.435 500 D N 0.910 121.282 120.400 -0.046 0.000 2.133 500 D HA -0.094 4.544 4.640 -0.004 0.000 0.192 500 D C 2.379 178.616 176.300 -0.106 0.000 1.001 500 D CA 1.183 55.132 54.000 -0.085 0.000 0.844 500 D CB -0.257 40.486 40.800 -0.095 0.000 0.944 500 D HN 0.323 nan 8.370 nan 0.000 0.447 501 R N -0.382 120.099 120.500 -0.032 0.000 2.066 501 R HA -0.033 4.305 4.340 -0.004 0.000 0.232 501 R C 2.363 178.630 176.300 -0.056 0.000 1.131 501 R CA 0.483 56.600 56.100 0.028 0.000 0.955 501 R CB -0.366 30.052 30.300 0.196 0.000 0.851 501 R HN 0.135 nan 8.270 nan 0.000 0.432 502 I N 0.602 121.059 120.570 -0.188 0.000 2.286 502 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 502 I C 1.821 177.443 176.117 -0.825 0.000 1.115 502 I CA 1.484 62.369 61.300 -0.690 0.000 1.392 502 I CB 0.032 37.375 38.000 -1.095 0.000 1.065 502 I HN 0.128 nan 8.210 nan 0.000 0.418 503 M N -0.459 118.755 119.600 -0.644 0.000 2.175 503 M HA -0.164 4.314 4.480 -0.004 0.000 0.264 503 M C 2.204 178.049 176.300 -0.758 0.000 1.063 503 M CA 1.376 56.197 55.300 -0.799 0.000 1.119 503 M CB -1.424 30.738 32.600 -0.731 0.000 1.377 503 M HN 0.352 nan 8.290 nan 0.000 0.415 504 E N 0.321 120.299 120.200 -0.370 0.000 2.051 504 E HA -0.233 4.115 4.350 -0.004 0.000 0.192 504 E C 1.971 178.549 176.600 -0.037 0.000 0.991 504 E CA 1.365 57.688 56.400 -0.128 0.000 0.799 504 E CB 0.069 29.741 29.700 -0.047 0.000 0.748 504 E HN 0.550 nan 8.360 nan 0.000 0.449 505 E N -0.586 119.585 120.200 -0.049 0.000 2.051 505 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 505 E C 1.890 178.600 176.600 0.184 0.000 0.991 505 E CA 1.136 57.577 56.400 0.069 0.000 0.799 505 E CB -0.091 29.662 29.700 0.087 0.000 0.748 505 E HN 0.208 nan 8.360 nan 0.000 0.449 506 F N 0.095 119.960 119.950 -0.143 0.000 2.095 506 F HA -0.185 4.339 4.527 -0.004 0.000 0.298 506 F C 2.156 177.983 175.800 0.045 0.000 1.104 506 F CA 0.892 58.827 58.000 -0.107 0.000 1.232 506 F CB -0.965 37.910 39.000 -0.207 0.000 0.987 506 F HN 0.124 nan 8.300 nan 0.000 0.475 507 F N 0.302 120.335 119.950 0.138 0.000 2.171 507 F HA -0.125 4.400 4.527 -0.004 0.000 0.300 507 F C 2.452 178.257 175.800 0.009 0.000 1.090 507 F CA 0.831 58.853 58.000 0.037 0.000 1.293 507 F CB -1.382 37.617 39.000 -0.001 0.000 1.013 507 F HN -0.050 nan 8.300 nan 0.000 0.486 508 R N 0.038 120.658 120.500 0.201 0.000 2.081 508 R HA -0.219 4.119 4.340 -0.004 0.000 0.235 508 R C 2.200 178.518 176.300 0.030 0.000 1.131 508 R CA 1.568 57.726 56.100 0.097 0.000 0.960 508 R CB -0.594 29.750 30.300 0.073 0.000 0.856 508 R HN 0.391 nan 8.270 nan 0.000 0.436 509 Q N 0.063 119.865 119.800 0.004 0.000 2.084 509 Q HA -0.132 4.205 4.340 -0.004 0.000 0.202 509 Q C 2.021 177.990 176.000 -0.052 0.000 0.978 509 Q CA 1.875 57.596 55.803 -0.136 0.000 0.844 509 Q CB -0.295 28.332 28.738 -0.184 0.000 0.898 509 Q HN 0.393 nan 8.270 nan 0.000 0.426 510 G N 0.552 109.375 108.800 0.039 0.000 2.440 510 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.218 510 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.218 510 G C 0.914 175.844 174.900 0.049 0.000 1.154 510 G CA 1.132 46.266 45.100 0.057 0.000 0.767 510 G HN 0.409 nan 8.290 nan 0.000 0.552 511 D N 0.227 120.653 120.400 0.044 0.000 2.117 511 D HA -0.024 4.614 4.640 -0.004 0.000 0.198 511 D C 2.708 179.044 176.300 0.059 0.000 0.982 511 D CA 0.454 54.480 54.000 0.043 0.000 0.828 511 D CB -0.225 40.598 40.800 0.038 0.000 0.967 511 D HN 0.209 nan 8.370 nan 0.000 0.464 512 R N 0.740 121.270 120.500 0.049 0.000 2.083 512 R HA -0.112 4.226 4.340 -0.004 0.000 0.237 512 R C 2.178 178.587 176.300 0.183 0.000 1.137 512 R CA 1.007 57.161 56.100 0.091 0.000 0.951 512 R CB -0.315 29.993 30.300 0.013 0.000 0.851 512 R HN 0.375 nan 8.270 nan 0.000 0.434 513 E N 0.170 120.482 120.200 0.187 0.000 2.077 513 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 513 E C 2.163 178.839 176.600 0.127 0.000 0.989 513 E CA 0.908 57.441 56.400 0.222 0.000 0.800 513 E CB -0.100 29.715 29.700 0.192 0.000 0.746 513 E HN 0.214 nan 8.360 nan 0.000 0.452 514 R N 1.269 121.825 120.500 0.093 0.000 2.073 514 R HA -0.190 4.148 4.340 -0.004 0.000 0.234 514 R C 2.251 178.589 176.300 0.064 0.000 1.134 514 R CA 1.863 58.006 56.100 0.071 0.000 0.952 514 R CB -0.137 30.204 30.300 0.067 0.000 0.850 514 R HN 0.274 nan 8.270 nan 0.000 0.433 515 E N -0.071 120.171 120.200 0.070 0.000 2.265 515 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 515 E C 1.377 178.011 176.600 0.056 0.000 0.996 515 E CA 0.999 57.435 56.400 0.059 0.000 0.832 515 E CB -0.066 29.670 29.700 0.060 0.000 0.756 515 E HN 0.340 nan 8.360 nan 0.000 0.491 516 R N -0.037 120.505 120.500 0.070 0.000 2.334 516 R HA 0.169 4.507 4.340 -0.004 0.000 0.216 516 R C 0.896 177.216 176.300 0.033 0.000 0.905 516 R CA 0.382 56.513 56.100 0.052 0.000 1.064 516 R CB 0.679 31.017 30.300 0.064 0.000 1.046 516 R HN 0.319 nan 8.270 nan 0.000 0.508 517 G N 1.703 110.526 108.800 0.038 0.000 2.198 517 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.260 517 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.260 517 G C 0.105 175.019 174.900 0.024 0.000 1.025 517 G CA 0.343 45.459 45.100 0.027 0.000 0.769 517 G HN 0.184 nan 8.290 nan 0.000 0.507 518 M N -0.164 119.458 119.600 0.038 0.000 2.368 518 M HA 0.370 4.848 4.480 -0.004 0.000 0.311 518 M C 0.771 177.096 176.300 0.042 0.000 1.168 518 M CA -0.506 54.813 55.300 0.033 0.000 1.044 518 M CB 0.712 33.338 32.600 0.043 0.000 1.506 518 M HN 0.092 nan 8.290 nan 0.000 0.475 519 E N 1.681 121.900 120.200 0.032 0.000 2.366 519 E HA 0.127 4.475 4.350 -0.004 0.000 0.266 519 E C -0.830 175.798 176.600 0.046 0.000 1.015 519 E CA -0.008 56.412 56.400 0.033 0.000 0.906 519 E CB 0.485 30.197 29.700 0.021 0.000 0.979 519 E HN 0.441 nan 8.360 nan 0.000 0.443 520 I N 3.166 123.763 120.570 0.044 0.000 2.587 520 I HA -0.077 4.091 4.170 -0.004 0.000 0.284 520 I C 0.812 176.944 176.117 0.026 0.000 1.134 520 I CA 0.242 61.569 61.300 0.044 0.000 1.410 520 I CB 0.402 38.428 38.000 0.043 0.000 1.392 520 I HN 0.338 nan 8.210 nan 0.000 0.545 521 S N 7.667 123.374 115.700 0.012 0.000 2.589 521 S HA 0.168 4.636 4.470 -0.004 0.000 0.265 521 S C -2.109 172.464 174.600 -0.045 0.000 1.342 521 S CA -0.853 57.330 58.200 -0.028 0.000 1.005 521 S CB 0.116 63.272 63.200 -0.072 0.000 0.909 521 S HN 0.433 nan 8.310 nan 0.000 0.555 522 P HA 0.170 nan 4.420 nan 0.000 0.266 522 P C 0.084 177.354 177.300 -0.050 0.000 1.195 522 P CA 0.173 63.253 63.100 -0.035 0.000 0.768 522 P CB 0.088 31.768 31.700 -0.033 0.000 0.838 523 M N 0.154 119.780 119.600 0.044 0.000 2.811 523 M HA -0.226 4.252 4.480 -0.004 0.000 0.183 523 M C 0.144 176.579 176.300 0.225 0.000 0.618 523 M CA 0.847 56.232 55.300 0.143 0.000 0.633 523 M CB -2.275 30.426 32.600 0.169 0.000 2.305 523 M HN 0.361 nan 8.290 nan 0.000 0.472 524 C N -0.398 118.986 119.300 0.140 0.000 2.974 524 C HA 0.261 4.719 4.460 -0.004 0.000 0.282 524 C C 0.861 175.990 174.990 0.233 0.000 1.292 524 C CA -0.490 58.660 59.018 0.220 0.000 1.710 524 C CB -0.426 27.330 27.740 0.027 0.000 2.036 524 C HN 0.480 nan 8.230 nan 0.000 0.629 525 D N 1.493 121.976 120.400 0.139 0.000 2.443 525 D HA 0.112 4.750 4.640 -0.004 0.000 0.221 525 D C 1.226 177.324 176.300 -0.337 0.000 1.097 525 D CA -0.086 53.881 54.000 -0.056 0.000 0.865 525 D CB 0.765 41.565 40.800 0.000 0.000 1.034 525 D HN 0.474 nan 8.370 nan 0.000 0.511 526 K N 2.953 122.852 120.400 -0.834 0.000 2.360 526 K HA -0.135 4.183 4.320 -0.004 0.000 0.201 526 K C 0.631 176.773 176.600 -0.762 0.000 1.046 526 K CA 1.010 56.477 56.287 -1.367 0.000 0.945 526 K CB 0.006 31.638 32.500 -1.447 0.000 0.750 526 K HN 0.408 nan 8.250 nan 0.000 0.464 527 H N 0.761 119.677 119.070 -0.255 0.000 2.547 527 H HA 0.157 4.711 4.556 -0.004 0.000 0.272 527 H C 0.167 175.446 175.328 -0.082 0.000 0.971 527 H CA 0.375 56.341 56.048 -0.137 0.000 1.245 527 H CB 0.307 30.013 29.762 -0.093 0.000 1.440 527 H HN 0.291 nan 8.280 nan 0.000 0.540 528 N N 1.058 119.765 118.700 0.013 0.000 2.757 528 N HA 0.404 5.142 4.740 -0.004 0.000 0.296 528 N C -0.821 174.712 175.510 0.039 0.000 1.874 528 N CA -0.011 53.058 53.050 0.032 0.000 0.885 528 N CB 1.693 40.206 38.487 0.043 0.000 1.242 528 N HN 0.083 nan 8.380 nan 0.000 0.488 529 A N 0.102 122.945 122.820 0.038 0.000 2.350 529 A HA 0.599 4.917 4.320 -0.004 0.000 0.324 529 A C -0.085 177.571 177.584 0.120 0.000 1.118 529 A CA -0.553 51.561 52.037 0.127 0.000 0.783 529 A CB 1.574 20.716 19.000 0.236 0.000 1.236 529 A HN 0.129 nan 8.150 nan 0.000 0.457 530 S N 2.010 117.786 115.700 0.126 0.000 2.060 530 S HA 0.274 4.742 4.470 -0.004 0.000 0.156 530 S C 1.074 175.732 174.600 0.096 0.000 1.690 530 S CA -0.425 57.834 58.200 0.098 0.000 1.238 530 S CB -0.109 63.140 63.200 0.081 0.000 1.150 530 S HN 0.566 nan 8.310 nan 0.000 0.437 531 V N 2.524 122.505 119.914 0.112 0.000 2.282 531 V HA -0.214 3.904 4.120 -0.004 0.000 0.249 531 V C 2.230 178.344 176.094 0.032 0.000 1.057 531 V CA 2.092 64.437 62.300 0.075 0.000 1.032 531 V CB -0.469 31.414 31.823 0.100 0.000 0.645 531 V HN 0.568 nan 8.190 nan 0.000 0.447 532 E N -0.103 120.152 120.200 0.091 0.000 2.047 532 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 532 E C 2.251 178.894 176.600 0.071 0.000 0.987 532 E CA 1.048 57.527 56.400 0.132 0.000 0.799 532 E CB -0.327 29.483 29.700 0.183 0.000 0.752 532 E HN 0.477 nan 8.360 nan 0.000 0.449 533 K N 0.299 120.744 120.400 0.074 0.000 2.044 533 K HA -0.127 4.191 4.320 -0.004 0.000 0.210 533 K C 2.260 178.909 176.600 0.081 0.000 1.049 533 K CA 1.605 57.939 56.287 0.077 0.000 0.927 533 K CB -0.136 32.411 32.500 0.077 0.000 0.713 533 K HN 0.028 nan 8.250 nan 0.000 0.443 534 S N 0.921 116.661 115.700 0.067 0.000 2.368 534 S HA -0.137 4.331 4.470 -0.004 0.000 0.225 534 S C 1.825 176.479 174.600 0.090 0.000 1.030 534 S CA 0.918 59.167 58.200 0.080 0.000 0.999 534 S CB -0.152 63.081 63.200 0.054 0.000 0.844 534 S HN 0.263 nan 8.310 nan 0.000 0.459 535 Q N 0.955 120.743 119.800 -0.020 0.000 2.061 535 Q HA -0.050 4.288 4.340 -0.004 0.000 0.204 535 Q C 2.476 178.538 176.000 0.102 0.000 0.984 535 Q CA 1.138 56.919 55.803 -0.037 0.000 0.846 535 Q CB -0.927 27.458 28.738 -0.588 0.000 0.902 535 Q HN 0.464 nan 8.270 nan 0.000 0.421 536 V N 0.072 120.033 119.914 0.078 0.000 2.427 536 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 536 V C 2.271 178.426 176.094 0.103 0.000 1.051 536 V CA 1.849 64.214 62.300 0.109 0.000 1.048 536 V CB -1.134 30.751 31.823 0.103 0.000 0.666 536 V HN 0.428 nan 8.190 nan 0.000 0.456 537 G N -0.842 108.053 108.800 0.158 0.000 2.403 537 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.216 537 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.216 537 G C 1.518 176.603 174.900 0.308 0.000 1.154 537 G CA 0.786 46.029 45.100 0.239 0.000 0.784 537 G HN 0.462 nan 8.290 nan 0.000 0.538 538 F N 1.613 121.636 119.950 0.122 0.000 2.134 538 F HA 0.026 4.551 4.527 -0.004 0.000 0.299 538 F C 2.397 178.255 175.800 0.097 0.000 1.097 538 F CA 0.843 58.908 58.000 0.109 0.000 1.264 538 F CB -0.319 38.721 39.000 0.066 0.000 1.001 538 F HN 0.106 nan 8.300 nan 0.000 0.479 539 I N 0.181 120.729 120.570 -0.036 0.000 2.179 539 I HA -0.308 3.860 4.170 -0.004 0.000 0.242 539 I C 2.107 178.181 176.117 -0.072 0.000 1.088 539 I CA 1.609 62.840 61.300 -0.115 0.000 1.357 539 I CB -0.592 37.419 38.000 0.017 0.000 1.051 539 I HN 0.074 nan 8.210 nan 0.000 0.409 540 D N 0.129 120.462 120.400 -0.112 0.000 2.097 540 D HA -0.185 4.453 4.640 -0.004 0.000 0.195 540 D C 2.053 178.170 176.300 -0.305 0.000 0.989 540 D CA 1.809 55.632 54.000 -0.294 0.000 0.827 540 D CB -0.300 40.182 40.800 -0.530 0.000 0.966 540 D HN 0.418 nan 8.370 nan 0.000 0.456 541 Y N -0.704 119.636 120.300 0.066 0.000 2.503 541 Y HA 0.121 4.669 4.550 -0.004 0.000 0.278 541 Y C 1.795 177.753 175.900 0.098 0.000 1.111 541 Y CA 0.031 58.185 58.100 0.091 0.000 1.270 541 Y CB 0.394 38.915 38.460 0.101 0.000 1.063 541 Y HN -0.093 nan 8.280 nan 0.000 0.548 542 I N -2.496 118.149 120.570 0.125 0.000 3.534 542 I HA -0.041 4.127 4.170 -0.004 0.000 0.251 542 I C 1.912 177.997 176.117 -0.052 0.000 1.136 542 I CA 0.336 61.635 61.300 -0.000 0.000 1.475 542 I CB -0.721 37.192 38.000 -0.145 0.000 1.526 542 I HN -0.248 nan 8.210 nan 0.000 0.454 543 V N 1.146 120.895 119.914 -0.276 0.000 2.237 543 V HA -0.313 3.805 4.120 -0.004 0.000 0.245 543 V C 2.546 178.716 176.094 0.126 0.000 1.046 543 V CA 2.416 64.630 62.300 -0.143 0.000 1.007 543 V CB -1.000 30.613 31.823 -0.351 0.000 0.638 543 V HN 0.508 nan 8.190 nan 0.000 0.445 544 H N 0.964 120.041 119.070 0.011 0.000 2.319 544 H HA -0.115 4.438 4.556 -0.004 0.000 0.299 544 H C 0.083 175.479 175.328 0.112 0.000 1.092 544 H CA 2.478 58.569 56.048 0.072 0.000 1.302 544 H CB -1.105 28.662 29.762 0.007 0.000 1.373 544 H HN 0.326 nan 8.280 nan 0.000 0.497 545 P HA -0.155 nan 4.420 nan 0.000 0.216 545 P C 1.941 179.316 177.300 0.126 0.000 1.150 545 P CA 0.887 64.099 63.100 0.188 0.000 0.837 545 P CB -0.171 31.647 31.700 0.196 0.000 0.786 546 L N -1.754 119.545 121.223 0.125 0.000 2.005 546 L HA -0.031 4.307 4.340 -0.004 0.000 0.207 546 L C 2.175 179.029 176.870 -0.026 0.000 1.072 546 L CA 1.756 56.616 54.840 0.033 0.000 0.744 546 L CB -1.524 40.520 42.059 -0.025 0.000 0.895 546 L HN -0.067 nan 8.230 nan 0.000 0.433 547 W N 0.418 121.699 121.300 -0.032 0.000 2.388 547 W HA -0.144 4.514 4.660 -0.003 0.000 0.294 547 W C 2.681 179.178 176.519 -0.036 0.000 1.212 547 W CA 1.543 58.863 57.345 -0.042 0.000 1.271 547 W CB -0.135 29.244 29.460 -0.134 0.000 1.126 547 W HN 0.312 nan 8.180 nan 0.000 0.535 548 E N -0.326 119.912 120.200 0.063 0.000 2.058 548 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 548 E C 1.839 178.481 176.600 0.070 0.000 0.997 548 E CA 2.197 58.595 56.400 -0.003 0.000 0.801 548 E CB -0.214 29.451 29.700 -0.057 0.000 0.746 548 E HN 0.106 nan 8.360 nan 0.000 0.450 549 T N 0.703 115.303 114.554 0.076 0.000 2.821 549 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 549 T C 1.213 175.959 174.700 0.077 0.000 1.046 549 T CA 1.062 63.198 62.100 0.060 0.000 1.139 549 T CB -0.417 68.482 68.868 0.051 0.000 0.871 549 T HN 0.435 nan 8.240 nan 0.000 0.454 550 W N 2.117 123.371 121.300 -0.077 0.000 2.358 550 W HA -0.118 4.540 4.660 -0.003 0.000 0.303 550 W C 2.500 179.011 176.519 -0.014 0.000 1.208 550 W CA 1.161 58.450 57.345 -0.094 0.000 1.274 550 W CB -0.520 28.795 29.460 -0.241 0.000 1.138 550 W HN 0.307 nan 8.180 nan 0.000 0.515 551 A N 1.099 124.021 122.820 0.171 0.000 1.892 551 A HA -0.292 4.026 4.320 -0.004 0.000 0.218 551 A C 1.694 179.286 177.584 0.012 0.000 1.188 551 A CA 2.369 54.464 52.037 0.096 0.000 0.631 551 A CB -1.169 17.910 19.000 0.130 0.000 0.822 551 A HN 0.294 nan 8.150 nan 0.000 0.447 552 D N -0.529 119.871 120.400 -0.000 0.000 2.097 552 D HA -0.131 4.507 4.640 -0.004 0.000 0.195 552 D C 1.879 178.119 176.300 -0.100 0.000 0.989 552 D CA 1.385 55.366 54.000 -0.031 0.000 0.827 552 D CB -0.554 40.218 40.800 -0.047 0.000 0.966 552 D HN 0.350 nan 8.370 nan 0.000 0.456 553 L N 1.013 122.114 121.223 -0.203 0.000 2.043 553 L HA -0.159 4.179 4.340 -0.004 0.000 0.212 553 L C 1.876 178.538 176.870 -0.347 0.000 1.075 553 L CA 1.490 56.144 54.840 -0.311 0.000 0.752 553 L CB -0.209 41.563 42.059 -0.478 0.000 0.891 553 L HN 0.065 nan 8.230 nan 0.000 0.432 554 V N -3.310 116.348 119.914 -0.428 0.000 3.177 554 V HA 0.183 4.301 4.120 -0.004 0.000 0.342 554 V C 0.989 176.995 176.094 -0.148 0.000 1.379 554 V CA -0.657 61.449 62.300 -0.324 0.000 1.191 554 V CB -1.478 30.092 31.823 -0.421 0.000 1.167 554 V HN 0.376 nan 8.190 nan 0.000 0.471 555 H N 4.088 123.060 119.070 -0.163 0.000 3.094 555 H HA 0.113 4.667 4.556 -0.004 0.000 0.320 555 H C -1.636 173.642 175.328 -0.084 0.000 1.000 555 H CA 0.067 56.055 56.048 -0.101 0.000 1.413 555 H CB 1.866 31.579 29.762 -0.083 0.000 1.405 555 H HN 0.361 nan 8.280 nan 0.000 0.586 556 P HA 0.089 nan 4.420 nan 0.000 0.263 556 P C 0.215 177.310 177.300 -0.342 0.000 1.448 556 P CA -0.153 62.451 63.100 -0.827 0.000 0.983 556 P CB 0.440 31.704 31.700 -0.727 0.000 1.481 557 D N 1.209 121.485 120.400 -0.207 0.000 2.218 557 D HA -0.096 4.542 4.640 -0.004 0.000 0.204 557 D C 1.585 177.825 176.300 -0.101 0.000 0.976 557 D CA 1.203 55.127 54.000 -0.127 0.000 0.853 557 D CB -0.161 40.588 40.800 -0.084 0.000 0.939 557 D HN 0.251 nan 8.370 nan 0.000 0.481 558 A N 0.364 123.139 122.820 -0.074 0.000 2.308 558 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 558 A C 1.896 179.428 177.584 -0.086 0.000 1.216 558 A CA 0.035 52.047 52.037 -0.042 0.000 0.864 558 A CB 0.117 19.206 19.000 0.148 0.000 0.902 558 A HN -0.039 nan 8.150 nan 0.000 0.499 559 Q N 1.264 121.007 119.800 -0.096 0.000 2.112 559 Q HA -0.217 4.121 4.340 -0.004 0.000 0.206 559 Q C 0.969 176.917 176.000 -0.086 0.000 0.987 559 Q CA 2.454 58.212 55.803 -0.074 0.000 0.858 559 Q CB -0.280 28.409 28.738 -0.082 0.000 0.905 559 Q HN 0.583 nan 8.270 nan 0.000 0.420 560 D N -0.501 119.831 120.400 -0.112 0.000 2.144 560 D HA -0.091 4.547 4.640 -0.004 0.000 0.200 560 D C 1.905 178.106 176.300 -0.164 0.000 0.978 560 D CA 1.053 54.987 54.000 -0.110 0.000 0.833 560 D CB -0.153 40.587 40.800 -0.100 0.000 0.961 560 D HN 0.369 nan 8.370 nan 0.000 0.470 561 I N 0.366 120.767 120.570 -0.283 0.000 2.179 561 I HA -0.250 3.918 4.170 -0.004 0.000 0.242 561 I C 2.261 178.178 176.117 -0.333 0.000 1.088 561 I CA 0.568 61.599 61.300 -0.448 0.000 1.357 561 I CB -0.059 37.479 38.000 -0.771 0.000 1.051 561 I HN 0.003 nan 8.210 nan 0.000 0.409 562 L N 0.491 121.581 121.223 -0.221 0.000 2.093 562 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 562 L C 1.941 178.768 176.870 -0.071 0.000 1.085 562 L CA 1.928 56.681 54.840 -0.144 0.000 0.755 562 L CB -0.809 41.210 42.059 -0.067 0.000 0.904 562 L HN 0.214 nan 8.230 nan 0.000 0.435 563 D N -1.427 118.941 120.400 -0.054 0.000 2.144 563 D HA -0.124 4.514 4.640 -0.004 0.000 0.200 563 D C 1.961 178.258 176.300 -0.004 0.000 0.978 563 D CA 1.675 55.669 54.000 -0.010 0.000 0.833 563 D CB -0.054 40.741 40.800 -0.009 0.000 0.961 563 D HN 0.349 nan 8.370 nan 0.000 0.470 564 T N 1.548 116.081 114.554 -0.035 0.000 2.788 564 T HA -0.132 4.216 4.350 -0.004 0.000 0.268 564 T C 1.911 176.608 174.700 -0.005 0.000 1.044 564 T CA 0.378 62.471 62.100 -0.010 0.000 1.139 564 T CB -0.209 68.653 68.868 -0.010 0.000 0.867 564 T HN 0.028 nan 8.240 nan 0.000 0.454 565 L N 1.588 122.773 121.223 -0.063 0.000 1.994 565 L HA -0.031 4.307 4.340 -0.004 0.000 0.208 565 L C 2.257 179.170 176.870 0.072 0.000 1.071 565 L CA 1.808 56.617 54.840 -0.052 0.000 0.745 565 L CB -0.848 41.127 42.059 -0.140 0.000 0.892 565 L HN 0.209 nan 8.230 nan 0.000 0.431 566 E N -0.635 119.623 120.200 0.095 0.000 2.110 566 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 566 E C 1.807 178.481 176.600 0.123 0.000 0.988 566 E CA 1.265 57.737 56.400 0.121 0.000 0.804 566 E CB -0.080 29.689 29.700 0.115 0.000 0.745 566 E HN 0.525 nan 8.360 nan 0.000 0.458 567 D N 0.360 120.826 120.400 0.110 0.000 2.092 567 D HA -0.137 4.501 4.640 -0.004 0.000 0.193 567 D C 1.642 178.067 176.300 0.208 0.000 0.994 567 D CA 0.877 54.956 54.000 0.132 0.000 0.828 567 D CB -0.318 40.539 40.800 0.095 0.000 0.963 567 D HN 0.069 nan 8.370 nan 0.000 0.450 568 N N 0.544 119.377 118.700 0.221 0.000 2.120 568 N HA -0.139 4.599 4.740 -0.004 0.000 0.188 568 N C 1.765 177.567 175.510 0.485 0.000 1.024 568 N CA 0.430 53.703 53.050 0.372 0.000 0.852 568 N CB -0.220 38.520 38.487 0.421 0.000 1.003 568 N HN 0.119 nan 8.380 nan 0.000 0.424 569 R N 1.499 122.205 120.500 0.342 0.000 2.112 569 R HA -0.139 4.199 4.340 -0.004 0.000 0.242 569 R C 1.373 177.838 176.300 0.274 0.000 1.137 569 R CA 1.409 57.684 56.100 0.291 0.000 0.944 569 R CB -0.192 30.205 30.300 0.161 0.000 0.857 569 R HN 0.238 nan 8.270 nan 0.000 0.435 570 E N -0.844 119.487 120.200 0.218 0.000 2.106 570 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 570 E C 1.645 178.353 176.600 0.180 0.000 0.984 570 E CA 0.862 57.358 56.400 0.162 0.000 0.806 570 E CB -0.528 29.246 29.700 0.122 0.000 0.750 570 E HN 0.446 nan 8.360 nan 0.000 0.458 571 W N 0.698 122.041 121.300 0.073 0.000 2.333 571 W HA -0.270 4.388 4.660 -0.004 0.000 0.316 571 W C 2.014 178.518 176.519 -0.025 0.000 1.215 571 W CA 1.686 59.030 57.345 -0.002 0.000 1.278 571 W CB -0.599 28.834 29.460 -0.046 0.000 1.154 571 W HN 0.061 nan 8.180 nan 0.000 0.486 572 Y N 0.562 121.042 120.300 0.301 0.000 2.181 572 Y HA -0.306 4.242 4.550 -0.003 0.000 0.288 572 Y C 2.704 178.578 175.900 -0.044 0.000 1.146 572 Y CA 2.314 60.479 58.100 0.109 0.000 1.164 572 Y CB -1.253 37.346 38.460 0.231 0.000 0.982 572 Y HN 0.048 nan 8.280 nan 0.000 0.515 573 Q N 0.529 120.426 119.800 0.162 0.000 2.077 573 Q HA -0.209 4.129 4.340 -0.004 0.000 0.206 573 Q C 2.244 178.226 176.000 -0.029 0.000 0.989 573 Q CA 2.678 58.521 55.803 0.067 0.000 0.853 573 Q CB -0.541 28.234 28.738 0.062 0.000 0.907 573 Q HN 0.466 nan 8.270 nan 0.000 0.418 574 S N -1.901 113.732 115.700 -0.112 0.000 2.474 574 S HA -0.065 4.403 4.470 -0.004 0.000 0.235 574 S C 1.703 176.154 174.600 -0.247 0.000 0.997 574 S CA 1.141 59.236 58.200 -0.175 0.000 0.949 574 S CB -0.392 62.683 63.200 -0.209 0.000 0.766 574 S HN 0.388 nan 8.310 nan 0.000 0.517 575 T N 2.058 116.419 114.554 -0.320 0.000 3.088 575 T HA 0.296 4.644 4.350 -0.004 0.000 0.259 575 T C 0.601 175.228 174.700 -0.121 0.000 1.122 575 T CA 0.086 62.004 62.100 -0.304 0.000 1.095 575 T CB -0.430 68.183 68.868 -0.425 0.000 0.930 575 T HN 0.424 nan 8.240 nan 0.000 0.508 576 I N 3.197 123.731 120.570 -0.060 0.000 2.587 576 I HA 0.105 4.273 4.170 -0.004 0.000 0.284 576 I C -1.503 174.599 176.117 -0.025 0.000 1.134 576 I CA -1.784 59.509 61.300 -0.012 0.000 1.410 576 I CB 0.088 38.096 38.000 0.014 0.000 1.392 576 I HN 0.050 nan 8.210 nan 0.000 0.545 577 P HA 0.000 nan 4.420 nan 0.000 0.216 577 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 577 P CB 0.000 31.699 31.700 -0.002 0.000 0.726