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 3pcc_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.254 123.072 122.820 -0.003 0.000 2.448 302 A HA 0.577 4.898 4.320 0.002 0.000 0.239 302 A C 0.382 177.969 177.584 0.006 0.000 1.080 302 A CA 0.948 52.986 52.037 0.001 0.000 0.779 302 A CB -0.290 18.709 19.000 -0.001 0.000 1.026 302 A HN 1.101 nan 8.150 nan 0.000 0.499 303 Q N 0.108 119.914 119.800 0.010 0.000 2.389 303 Q HA 0.509 4.850 4.340 0.002 0.000 0.277 303 Q C -0.876 175.134 176.000 0.016 0.000 1.082 303 Q CA -0.199 55.609 55.803 0.009 0.000 0.810 303 Q CB 1.213 29.953 28.738 0.002 0.000 1.374 303 Q HN 0.892 nan 8.270 nan 0.000 0.422 304 D N 0.766 121.174 120.400 0.014 0.000 2.498 304 D HA 0.128 4.769 4.640 0.002 0.000 0.229 304 D C 0.406 176.703 176.300 -0.004 0.000 1.188 304 D CA 0.457 54.468 54.000 0.017 0.000 1.028 304 D CB 0.055 40.864 40.800 0.016 0.000 1.087 304 D HN 0.629 nan 8.370 nan 0.000 0.510 305 N N 0.178 118.872 118.700 -0.011 0.000 2.181 305 N HA 0.095 4.835 4.740 0.002 0.000 0.207 305 N C -0.503 174.954 175.510 -0.089 0.000 1.182 305 N CA -0.447 52.575 53.050 -0.045 0.000 0.893 305 N CB 0.782 39.246 38.487 -0.038 0.000 1.032 305 N HN -0.011 nan 8.380 nan 0.000 0.513 306 S N -0.140 115.501 115.700 -0.098 0.000 2.638 306 S HA 0.625 5.096 4.470 0.002 0.000 0.302 306 S C -0.872 173.561 174.600 -0.277 0.000 1.096 306 S CA -0.825 57.225 58.200 -0.249 0.000 0.953 306 S CB 1.843 64.829 63.200 -0.357 0.000 1.107 306 S HN 0.054 nan 8.310 nan 0.000 0.503 307 R N 0.688 120.930 120.500 -0.431 0.000 2.686 307 R HA 0.561 4.902 4.340 0.002 0.000 0.286 307 R C -1.717 174.297 176.300 -0.476 0.000 0.969 307 R CA -0.505 55.431 56.100 -0.273 0.000 0.898 307 R CB 1.011 31.209 30.300 -0.170 0.000 1.183 307 R HN 0.531 nan 8.270 nan 0.000 0.456 308 F N 0.464 120.429 119.950 0.026 0.000 2.469 308 F HA 0.334 4.862 4.527 0.001 0.000 0.332 308 F C 0.667 176.489 175.800 0.037 0.000 1.103 308 F CA -1.062 56.965 58.000 0.043 0.000 0.979 308 F CB 1.468 40.490 39.000 0.037 0.000 1.137 308 F HN 0.013 nan 8.300 nan 0.000 0.463 309 V N 4.849 124.865 119.914 0.171 0.000 2.720 309 V HA -0.105 4.016 4.120 0.002 0.000 0.307 309 V C 0.678 176.832 176.094 0.099 0.000 1.071 309 V CA -0.185 62.167 62.300 0.086 0.000 1.199 309 V CB -0.288 31.530 31.823 -0.008 0.000 0.900 309 V HN 0.355 nan 8.190 nan 0.000 0.494 310 I N 5.139 125.754 120.570 0.074 0.000 2.815 310 I HA 0.073 4.244 4.170 0.002 0.000 0.291 310 I C 1.085 177.246 176.117 0.073 0.000 1.209 310 I CA 0.436 61.780 61.300 0.074 0.000 1.431 310 I CB -0.240 37.795 38.000 0.059 0.000 1.351 310 I HN 0.641 nan 8.210 nan 0.000 0.585 311 R N 3.247 123.803 120.500 0.093 0.000 2.594 311 R HA 0.068 4.409 4.340 0.002 0.000 0.272 311 R C -0.181 176.206 176.300 0.146 0.000 1.074 311 R CA -0.469 55.716 56.100 0.142 0.000 1.105 311 R CB 0.436 30.831 30.300 0.160 0.000 1.008 311 R HN 0.460 nan 8.270 nan 0.000 0.472 312 D N 2.080 122.590 120.400 0.184 0.000 2.428 312 D HA 0.075 4.716 4.640 0.002 0.000 0.221 312 D C 0.371 176.839 176.300 0.279 0.000 1.123 312 D CA -0.218 53.879 54.000 0.162 0.000 0.869 312 D CB 0.634 41.476 40.800 0.070 0.000 1.032 312 D HN 0.339 nan 8.370 nan 0.000 0.506 313 R N 2.439 123.068 120.500 0.214 0.000 2.339 313 R HA 0.088 4.429 4.340 0.002 0.000 0.199 313 R C 0.770 177.178 176.300 0.179 0.000 1.018 313 R CA 0.225 56.451 56.100 0.209 0.000 1.036 313 R CB 0.260 30.643 30.300 0.139 0.000 0.899 313 R HN 0.343 nan 8.270 nan 0.000 0.473 314 N N -0.661 118.146 118.700 0.178 0.000 2.299 314 N HA -0.084 4.657 4.740 0.002 0.000 0.187 314 N C 0.739 176.366 175.510 0.196 0.000 1.099 314 N CA 0.344 53.484 53.050 0.151 0.000 0.867 314 N CB 0.287 38.847 38.487 0.122 0.000 0.974 314 N HN 0.404 nan 8.380 nan 0.000 0.477 315 W N 1.648 122.944 121.300 -0.007 0.000 2.580 315 W HA 0.049 4.709 4.660 -0.000 0.000 0.287 315 W C 0.450 176.904 176.519 -0.107 0.000 1.175 315 W CA 0.558 57.851 57.345 -0.088 0.000 1.409 315 W CB -0.124 29.238 29.460 -0.163 0.000 1.101 315 W HN -0.030 nan 8.180 nan 0.000 0.558 316 H N 1.550 120.699 119.070 0.131 0.000 2.745 316 H HA 0.088 4.646 4.556 0.002 0.000 0.373 316 H C -1.751 173.570 175.328 -0.011 0.000 1.226 316 H CA -0.718 55.346 56.048 0.026 0.000 1.435 316 H CB -0.234 29.585 29.762 0.095 0.000 1.461 316 H HN -0.113 nan 8.280 nan 0.000 0.616 317 P HA 0.029 nan 4.420 nan 0.000 0.272 317 P C 0.119 177.477 177.300 0.097 0.000 1.223 317 P CA -0.276 62.867 63.100 0.071 0.000 0.784 317 P CB 1.114 32.857 31.700 0.072 0.000 0.923 318 K N 0.959 121.403 120.400 0.073 0.000 2.102 318 K HA 0.360 4.681 4.320 0.002 0.000 0.244 318 K C 1.476 178.116 176.600 0.066 0.000 1.021 318 K CA -0.461 55.867 56.287 0.069 0.000 0.913 318 K CB 0.436 32.969 32.500 0.055 0.000 1.062 318 K HN 0.420 nan 8.250 nan 0.000 0.485 319 A N 0.856 123.707 122.820 0.052 0.000 1.897 319 A HA -0.080 4.241 4.320 0.002 0.000 0.215 319 A C 0.774 178.379 177.584 0.035 0.000 1.181 319 A CA 0.958 53.020 52.037 0.042 0.000 0.620 319 A CB -0.158 18.858 19.000 0.027 0.000 0.821 319 A HN 0.402 nan 8.150 nan 0.000 0.443 320 L N 1.930 123.171 121.223 0.031 0.000 2.259 320 L HA 0.466 4.807 4.340 0.002 0.000 0.288 320 L C -0.150 176.744 176.870 0.040 0.000 1.051 320 L CA 0.666 55.520 54.840 0.023 0.000 0.824 320 L CB 0.803 42.870 42.059 0.014 0.000 1.206 320 L HN 0.226 nan 8.230 nan 0.000 0.429 321 T N 2.744 117.332 114.554 0.057 0.000 3.209 321 T HA 0.391 4.742 4.350 0.002 0.000 0.366 321 T C -1.955 172.801 174.700 0.093 0.000 1.293 321 T CA -1.434 60.717 62.100 0.083 0.000 1.417 321 T CB 0.830 69.773 68.868 0.125 0.000 1.013 321 T HN 0.381 nan 8.240 nan 0.000 0.572 322 P HA -0.182 nan 4.420 nan 0.000 0.219 322 P C 1.095 178.434 177.300 0.063 0.000 1.153 322 P CA 1.291 64.417 63.100 0.042 0.000 0.865 322 P CB 0.119 31.832 31.700 0.021 0.000 0.788 323 D N -2.582 117.866 120.400 0.081 0.000 2.221 323 D HA -0.157 4.484 4.640 0.002 0.000 0.204 323 D C 0.635 177.038 176.300 0.171 0.000 0.982 323 D CA 0.906 54.957 54.000 0.086 0.000 0.857 323 D CB -0.673 40.166 40.800 0.065 0.000 0.934 323 D HN 0.229 nan 8.370 nan 0.000 0.475 324 Y N 2.506 122.842 120.300 0.060 0.000 2.650 324 Y HA 0.152 4.703 4.550 0.002 0.000 0.343 324 Y C 1.072 177.020 175.900 0.081 0.000 1.078 324 Y CA -1.051 57.124 58.100 0.126 0.000 1.356 324 Y CB -0.346 38.198 38.460 0.139 0.000 1.204 324 Y HN -0.217 nan 8.280 nan 0.000 0.508 325 K N 1.574 122.078 120.400 0.172 0.000 2.059 325 K HA -0.198 4.123 4.320 0.002 0.000 0.212 325 K C 1.604 178.135 176.600 -0.116 0.000 1.050 325 K CA 2.334 58.620 56.287 -0.001 0.000 0.927 325 K CB -0.155 32.337 32.500 -0.012 0.000 0.714 325 K HN 0.501 nan 8.250 nan 0.000 0.447 326 T N 0.930 115.355 114.554 -0.215 0.000 2.929 326 T HA -0.119 4.232 4.350 0.002 0.000 0.271 326 T C 2.004 176.498 174.700 -0.342 0.000 1.085 326 T CA 1.492 63.436 62.100 -0.259 0.000 1.125 326 T CB -0.258 68.485 68.868 -0.207 0.000 0.874 326 T HN 0.422 nan 8.240 nan 0.000 0.494 327 S N 1.074 116.475 115.700 -0.499 0.000 2.474 327 S HA -0.006 4.465 4.470 0.002 0.000 0.235 327 S C 1.952 176.470 174.600 -0.137 0.000 0.997 327 S CA 0.370 58.388 58.200 -0.304 0.000 0.949 327 S CB -0.734 62.320 63.200 -0.243 0.000 0.766 327 S HN 0.522 nan 8.310 nan 0.000 0.517 328 I N 2.086 122.588 120.570 -0.113 0.000 2.099 328 I HA -0.155 4.016 4.170 0.002 0.000 0.239 328 I C 2.929 179.014 176.117 -0.052 0.000 1.066 328 I CA 1.584 62.848 61.300 -0.060 0.000 1.324 328 I CB -0.534 37.440 38.000 -0.044 0.000 1.037 328 I HN 0.468 nan 8.210 nan 0.000 0.401 329 A N 0.094 122.879 122.820 -0.060 0.000 2.218 329 A HA 0.076 4.397 4.320 0.002 0.000 0.209 329 A C 1.822 179.379 177.584 -0.044 0.000 1.168 329 A CA 0.322 52.333 52.037 -0.044 0.000 0.804 329 A CB -0.255 18.722 19.000 -0.038 0.000 0.834 329 A HN 0.335 nan 8.150 nan 0.000 0.482 330 R N 0.609 121.072 120.500 -0.062 0.000 2.609 330 R HA 0.171 4.512 4.340 0.002 0.000 0.326 330 R C -0.520 175.756 176.300 -0.040 0.000 1.090 330 R CA 0.381 56.449 56.100 -0.053 0.000 1.072 330 R CB 0.295 30.555 30.300 -0.066 0.000 1.330 330 R HN 0.481 nan 8.270 nan 0.000 0.572 331 S N 0.152 115.833 115.700 -0.032 0.000 2.513 331 S HA 0.606 5.077 4.470 0.002 0.000 0.299 331 S C -2.546 172.049 174.600 -0.009 0.000 1.087 331 S CA -1.742 56.448 58.200 -0.016 0.000 1.012 331 S CB 2.120 65.312 63.200 -0.012 0.000 1.044 331 S HN -0.116 nan 8.310 nan 0.000 0.485 332 P HA 0.411 nan 4.420 nan 0.000 0.272 332 P C 0.186 177.488 177.300 0.002 0.000 1.223 332 P CA -0.642 62.458 63.100 0.000 0.000 0.784 332 P CB 0.567 32.269 31.700 0.004 0.000 0.923 333 R N -0.303 120.199 120.500 0.002 0.000 2.307 333 R HA 0.146 4.487 4.340 0.002 0.000 0.200 333 R C 0.533 176.837 176.300 0.006 0.000 0.893 333 R CA 0.386 56.488 56.100 0.004 0.000 1.042 333 R CB 0.202 30.503 30.300 0.001 0.000 1.059 333 R HN 0.568 nan 8.270 nan 0.000 0.530 334 Q N 0.400 120.204 119.800 0.006 0.000 2.260 334 Q HA 0.442 4.782 4.340 0.002 0.000 0.242 334 Q C -0.244 175.763 176.000 0.011 0.000 0.932 334 Q CA -0.330 55.478 55.803 0.008 0.000 0.891 334 Q CB 1.367 30.109 28.738 0.007 0.000 1.222 334 Q HN 0.053 nan 8.270 nan 0.000 0.453 335 A N 1.870 124.698 122.820 0.013 0.000 2.366 335 A HA 0.350 4.671 4.320 0.002 0.000 0.249 335 A C 0.061 177.654 177.584 0.016 0.000 1.084 335 A CA -0.406 51.641 52.037 0.016 0.000 0.794 335 A CB 0.117 19.127 19.000 0.017 0.000 1.034 335 A HN 0.664 nan 8.150 nan 0.000 0.491 336 L N 1.190 122.424 121.223 0.018 0.000 2.439 336 L HA 0.229 4.570 4.340 0.002 0.000 0.269 336 L C -0.253 176.628 176.870 0.018 0.000 1.179 336 L CA -0.530 54.320 54.840 0.017 0.000 0.828 336 L CB 0.701 42.772 42.059 0.020 0.000 1.106 336 L HN 0.390 nan 8.230 nan 0.000 0.467 337 V N 2.102 122.026 119.914 0.016 0.000 2.385 337 V HA 0.121 4.242 4.120 0.002 0.000 0.269 337 V C 0.416 176.522 176.094 0.020 0.000 1.043 337 V CA -0.271 62.040 62.300 0.017 0.000 0.906 337 V CB 1.157 32.989 31.823 0.015 0.000 0.995 337 V HN 0.782 nan 8.190 nan 0.000 0.467 338 S N 6.545 122.259 115.700 0.022 0.000 2.548 338 S HA 0.618 5.088 4.470 0.002 0.000 0.277 338 S C -0.091 174.524 174.600 0.025 0.000 1.315 338 S CA -0.283 57.932 58.200 0.026 0.000 1.050 338 S CB 0.386 63.604 63.200 0.029 0.000 0.918 338 S HN 0.693 nan 8.310 nan 0.000 0.497 339 I N 0.386 120.972 120.570 0.027 0.000 2.828 339 I HA 0.678 4.849 4.170 0.002 0.000 0.302 339 I C -2.616 173.521 176.117 0.033 0.000 1.101 339 I CA -2.697 58.619 61.300 0.027 0.000 1.031 339 I CB 1.549 39.563 38.000 0.023 0.000 1.231 339 I HN 0.333 nan 8.210 nan 0.000 0.427 340 P HA 0.238 nan 4.420 nan 0.000 0.271 340 P C -1.159 176.166 177.300 0.042 0.000 1.218 340 P CA -0.145 62.977 63.100 0.038 0.000 0.780 340 P CB 0.667 32.387 31.700 0.033 0.000 0.901 341 Q N 0.730 120.561 119.800 0.052 0.000 2.332 341 Q HA 0.380 4.721 4.340 0.002 0.000 0.263 341 Q C 0.462 176.494 176.000 0.053 0.000 0.979 341 Q CA -0.018 55.824 55.803 0.065 0.000 0.885 341 Q CB 0.658 29.457 28.738 0.102 0.000 1.218 341 Q HN 0.642 nan 8.270 nan 0.000 0.405 342 S N 1.142 116.872 115.700 0.050 0.000 2.811 342 S HA 0.390 4.861 4.470 0.002 0.000 0.311 342 S C 0.657 175.284 174.600 0.045 0.000 1.152 342 S CA -0.927 57.297 58.200 0.039 0.000 0.864 342 S CB 0.499 63.716 63.200 0.029 0.000 1.226 342 S HN 0.764 nan 8.310 nan 0.000 0.541 343 I N 1.159 121.750 120.570 0.034 0.000 2.423 343 I HA -0.157 4.014 4.170 0.002 0.000 0.254 343 I C 2.014 178.150 176.117 0.031 0.000 1.151 343 I CA 1.484 62.805 61.300 0.034 0.000 1.421 343 I CB -0.375 37.639 38.000 0.022 0.000 1.079 343 I HN 0.728 nan 8.210 nan 0.000 0.431 344 S N 0.605 116.320 115.700 0.024 0.000 2.382 344 S HA -0.200 4.271 4.470 0.002 0.000 0.228 344 S C 1.650 176.259 174.600 0.015 0.000 1.027 344 S CA 1.776 59.986 58.200 0.017 0.000 0.991 344 S CB -0.153 63.055 63.200 0.014 0.000 0.823 344 S HN 0.543 nan 8.310 nan 0.000 0.469 345 E N 0.094 120.309 120.200 0.026 0.000 2.276 345 E HA 0.032 4.383 4.350 0.002 0.000 0.193 345 E C 1.931 178.548 176.600 0.028 0.000 0.983 345 E CA 0.961 57.372 56.400 0.018 0.000 0.861 345 E CB -0.135 29.584 29.700 0.032 0.000 0.817 345 E HN 0.584 nan 8.360 nan 0.000 0.485 346 T N -1.518 113.093 114.554 0.094 0.000 3.188 346 T HA 0.120 4.471 4.350 0.002 0.000 0.250 346 T C 0.638 175.440 174.700 0.171 0.000 1.077 346 T CA 0.106 62.337 62.100 0.218 0.000 0.967 346 T CB -0.455 68.590 68.868 0.296 0.000 1.006 346 T HN 0.112 nan 8.240 nan 0.000 0.552 347 T N -2.363 112.227 114.554 0.061 0.000 2.907 347 T HA 0.831 5.182 4.350 0.002 0.000 0.290 347 T C -0.104 174.587 174.700 -0.014 0.000 1.066 347 T CA -0.506 61.615 62.100 0.035 0.000 1.012 347 T CB 1.992 70.874 68.868 0.024 0.000 1.184 347 T HN 0.529 nan 8.240 nan 0.000 0.522 348 G N 0.374 109.155 108.800 -0.032 0.000 2.506 348 G HA2 0.650 4.611 3.960 0.002 0.000 0.292 348 G HA3 0.650 4.611 3.960 0.002 0.000 0.292 348 G C -3.103 171.726 174.900 -0.119 0.000 1.425 348 G CA -1.058 44.006 45.100 -0.060 0.000 0.788 348 G HN 0.815 nan 8.290 nan 0.000 0.490 349 P HA 0.233 nan 4.420 nan 0.000 0.271 349 P C -1.086 175.877 177.300 -0.561 0.000 1.218 349 P CA -0.403 62.430 63.100 -0.445 0.000 0.780 349 P CB 1.236 32.534 31.700 -0.671 0.000 0.901 350 N N 1.855 120.225 118.700 -0.549 0.000 2.392 350 N HA 0.185 4.926 4.740 0.002 0.000 0.283 350 N C -0.691 174.531 175.510 -0.480 0.000 1.003 350 N CA -0.469 52.358 53.050 -0.372 0.000 0.892 350 N CB 0.524 38.895 38.487 -0.193 0.000 1.193 350 N HN 0.165 nan 8.380 nan 0.000 0.487 351 F N 1.371 121.329 119.950 0.013 0.000 2.639 351 F HA 0.252 4.779 4.527 0.001 0.000 0.300 351 F C 2.029 177.853 175.800 0.041 0.000 1.109 351 F CA -0.330 57.695 58.000 0.041 0.000 1.335 351 F CB 0.211 39.281 39.000 0.117 0.000 1.014 351 F HN 0.418 nan 8.300 nan 0.000 0.537 352 S N -0.735 114.956 115.700 -0.015 0.000 2.420 352 S HA -0.225 4.246 4.470 0.002 0.000 0.237 352 S C 1.172 175.637 174.600 -0.224 0.000 1.023 352 S CA 1.466 59.577 58.200 -0.148 0.000 0.991 352 S CB -0.535 62.462 63.200 -0.338 0.000 0.792 352 S HN 0.598 nan 8.310 nan 0.000 0.488 353 H N -0.778 118.376 119.070 0.141 0.000 2.542 353 H HA 0.353 4.910 4.556 0.002 0.000 0.283 353 H C -0.160 175.198 175.328 0.049 0.000 1.059 353 H CA -0.722 55.380 56.048 0.091 0.000 1.162 353 H CB 0.231 30.021 29.762 0.047 0.000 1.539 353 H HN 0.138 nan 8.280 nan 0.000 0.543 354 L N 1.507 122.775 121.223 0.075 0.000 2.426 354 L HA 0.266 4.607 4.340 0.002 0.000 0.271 354 L C 0.923 177.604 176.870 -0.315 0.000 1.169 354 L CA 0.005 54.725 54.840 -0.200 0.000 0.836 354 L CB 0.682 42.467 42.059 -0.456 0.000 1.112 354 L HN 0.200 nan 8.230 nan 0.000 0.465 355 G N 4.698 113.339 108.800 -0.265 0.000 2.663 355 G HA2 0.320 4.281 3.960 0.002 0.000 0.320 355 G HA3 0.320 4.281 3.960 0.002 0.000 0.320 355 G C -0.601 174.192 174.900 -0.178 0.000 0.937 355 G CA -0.373 44.650 45.100 -0.129 0.000 1.332 355 G HN 0.415 nan 8.290 nan 0.000 0.461 356 F N 1.501 121.480 119.950 0.048 0.000 2.399 356 F HA 0.464 4.992 4.527 0.002 0.000 0.342 356 F C 1.355 177.177 175.800 0.038 0.000 1.106 356 F CA -0.335 57.693 58.000 0.046 0.000 1.196 356 F CB 1.149 40.179 39.000 0.050 0.000 1.163 356 F HN 0.445 nan 8.300 nan 0.000 0.547 357 G N 0.648 109.582 108.800 0.222 0.000 2.606 357 G HA2 0.375 4.336 3.960 0.002 0.000 0.252 357 G HA3 0.375 4.336 3.960 0.002 0.000 0.252 357 G C 0.770 175.745 174.900 0.126 0.000 1.206 357 G CA -0.194 44.984 45.100 0.129 0.000 0.861 357 G HN 0.913 nan 8.290 nan 0.000 0.561 358 A N -0.133 122.683 122.820 -0.007 0.000 2.019 358 A HA -0.047 4.274 4.320 0.002 0.000 0.219 358 A C 1.589 179.131 177.584 -0.070 0.000 1.164 358 A CA 1.269 53.239 52.037 -0.112 0.000 0.644 358 A CB -0.294 18.492 19.000 -0.357 0.000 0.805 358 A HN 0.635 nan 8.150 nan 0.000 0.449 359 H N -0.774 118.402 119.070 0.176 0.000 2.486 359 H HA 0.134 4.690 4.556 0.002 0.000 0.284 359 H C 0.331 175.737 175.328 0.130 0.000 1.103 359 H CA -0.141 55.972 56.048 0.108 0.000 1.089 359 H CB 0.081 29.871 29.762 0.047 0.000 1.603 359 H HN 0.404 nan 8.280 nan 0.000 0.557 360 D N 0.309 120.921 120.400 0.353 0.000 2.182 360 D HA -0.152 4.489 4.640 0.002 0.000 0.201 360 D C 1.733 178.249 176.300 0.359 0.000 0.986 360 D CA 1.346 55.545 54.000 0.332 0.000 0.847 360 D CB -0.081 40.938 40.800 0.364 0.000 0.942 360 D HN 0.761 nan 8.370 nan 0.000 0.467 361 H N -2.444 116.767 119.070 0.235 0.000 2.551 361 H HA 0.267 4.824 4.556 0.001 0.000 0.271 361 H C -0.310 175.225 175.328 0.345 0.000 0.984 361 H CA -0.351 55.891 56.048 0.323 0.000 1.164 361 H CB 0.325 30.098 29.762 0.017 0.000 1.437 361 H HN -0.210 nan 8.280 nan 0.000 0.550 362 D N 1.052 121.306 120.400 -0.243 0.000 2.464 362 D HA 0.092 4.733 4.640 0.002 0.000 0.243 362 D C 0.474 176.766 176.300 -0.014 0.000 1.104 362 D CA -0.588 53.310 54.000 -0.170 0.000 0.883 362 D CB 0.977 41.596 40.800 -0.303 0.000 1.050 362 D HN 0.204 nan 8.370 nan 0.000 0.524 363 L N 3.074 124.332 121.223 0.058 0.000 2.456 363 L HA -0.065 4.276 4.340 0.002 0.000 0.224 363 L C 1.969 178.898 176.870 0.100 0.000 1.148 363 L CA 0.651 55.519 54.840 0.047 0.000 0.825 363 L CB -0.234 41.867 42.059 0.070 0.000 0.937 363 L HN 0.435 nan 8.230 nan 0.000 0.450 364 L N -1.526 119.749 121.223 0.086 0.000 2.179 364 L HA -0.048 4.293 4.340 0.002 0.000 0.208 364 L C 1.902 178.780 176.870 0.012 0.000 1.096 364 L CA 1.591 56.478 54.840 0.079 0.000 0.779 364 L CB -0.252 41.837 42.059 0.049 0.000 0.922 364 L HN 0.192 nan 8.230 nan 0.000 0.443 365 L N -0.806 120.371 121.223 -0.077 0.000 2.701 365 L HA 0.122 4.463 4.340 0.002 0.000 0.238 365 L C 1.487 178.294 176.870 -0.105 0.000 1.106 365 L CA 0.106 54.839 54.840 -0.179 0.000 0.898 365 L CB -0.218 41.514 42.059 -0.546 0.000 1.188 365 L HN 0.322 nan 8.230 nan 0.000 0.508 366 N N 0.341 119.035 118.700 -0.010 0.000 2.521 366 N HA -0.119 4.622 4.740 0.002 0.000 0.188 366 N C 0.343 175.912 175.510 0.099 0.000 1.146 366 N CA 0.278 53.368 53.050 0.067 0.000 0.893 366 N CB -0.068 38.480 38.487 0.101 0.000 0.975 366 N HN 0.165 nan 8.380 nan 0.000 0.451 372 L N 1.362 122.610 121.223 0.042 0.000 2.357 372 L HA 0.610 4.951 4.340 0.002 0.000 0.273 372 L C -1.765 175.139 176.870 0.057 0.000 1.080 372 L CA -2.096 52.773 54.840 0.048 0.000 0.803 372 L CB 0.918 42.993 42.059 0.027 0.000 1.174 372 L HN 0.294 nan 8.230 nan 0.000 0.443 373 P HA 0.208 nan 4.420 nan 0.000 0.272 373 P C -0.506 176.780 177.300 -0.023 0.000 1.223 373 P CA -0.090 63.043 63.100 0.055 0.000 0.784 373 P CB 0.487 32.245 31.700 0.096 0.000 0.923 374 I N 1.164 121.695 120.570 -0.066 0.000 2.365 374 I HA 0.589 4.760 4.170 0.002 0.000 0.291 374 I C 1.031 177.065 176.117 -0.139 0.000 1.004 374 I CA 0.479 61.730 61.300 -0.081 0.000 1.311 374 I CB 0.644 38.606 38.000 -0.064 0.000 1.401 374 I HN 0.594 nan 8.210 nan 0.000 0.491 375 G N 4.966 113.698 108.800 -0.114 0.000 2.369 375 G HA2 -0.005 3.956 3.960 0.002 0.000 0.293 375 G HA3 -0.005 3.956 3.960 0.002 0.000 0.293 375 G C -1.375 173.462 174.900 -0.104 0.000 1.301 375 G CA -0.952 44.062 45.100 -0.143 0.000 0.913 375 G HN 0.550 nan 8.290 nan 0.000 0.540 376 E N 0.917 121.049 120.200 -0.112 0.000 2.166 376 E HA 0.275 4.626 4.350 0.002 0.000 0.279 376 E C 0.417 176.993 176.600 -0.040 0.000 1.095 376 E CA -0.091 56.268 56.400 -0.069 0.000 0.888 376 E CB 0.625 30.278 29.700 -0.079 0.000 1.041 376 E HN 0.352 nan 8.360 nan 0.000 0.414 377 R N 3.384 123.879 120.500 -0.008 0.000 2.489 377 R HA 0.292 4.633 4.340 0.002 0.000 0.287 377 R C 0.322 176.662 176.300 0.067 0.000 1.053 377 R CA 0.246 56.362 56.100 0.026 0.000 1.036 377 R CB 0.018 30.335 30.300 0.029 0.000 0.966 377 R HN 0.540 nan 8.270 nan 0.000 0.432 378 I N -1.089 119.543 120.570 0.103 0.000 2.913 378 I HA 0.501 4.672 4.170 0.002 0.000 0.302 378 I C -0.953 175.283 176.117 0.199 0.000 1.246 378 I CA -1.252 60.153 61.300 0.174 0.000 1.010 378 I CB 2.034 40.192 38.000 0.263 0.000 1.259 378 I HN 0.411 nan 8.210 nan 0.000 0.434 379 I N 4.180 124.882 120.570 0.220 0.000 2.377 379 I HA 0.479 4.650 4.170 0.002 0.000 0.293 379 I C -0.734 175.569 176.117 0.310 0.000 0.987 379 I CA -1.000 60.438 61.300 0.231 0.000 1.185 379 I CB 2.004 40.099 38.000 0.158 0.000 1.341 379 I HN 0.315 nan 8.210 nan 0.000 0.455 380 V N 6.196 126.337 119.914 0.378 0.000 2.378 380 V HA 0.778 4.899 4.120 0.002 0.000 0.288 380 V C 0.016 176.369 176.094 0.431 0.000 1.016 380 V CA -0.318 62.256 62.300 0.457 0.000 0.840 380 V CB 1.194 33.342 31.823 0.543 0.000 0.994 380 V HN 0.845 nan 8.190 nan 0.000 0.431 381 A N 3.578 126.523 122.820 0.208 0.000 2.532 381 A HA 1.091 5.412 4.320 0.002 0.000 0.290 381 A C -0.018 177.377 177.584 -0.314 0.000 1.143 381 A CA -0.119 51.804 52.037 -0.191 0.000 0.728 381 A CB 2.255 21.196 19.000 -0.098 0.000 1.317 381 A HN 1.498 nan 8.150 nan 0.000 0.414 382 G N -0.462 107.892 108.800 -0.743 0.000 2.321 382 G HA2 0.518 4.479 3.960 0.002 0.000 0.296 382 G HA3 0.518 4.479 3.960 0.002 0.000 0.296 382 G C -1.628 173.126 174.900 -0.243 0.000 1.287 382 G CA -0.727 44.193 45.100 -0.300 0.000 0.846 382 G HN 0.753 nan 8.290 nan 0.000 0.508 383 R N -0.738 119.712 120.500 -0.083 0.000 2.740 383 R HA 0.674 5.015 4.340 0.002 0.000 0.282 383 R C -1.166 175.100 176.300 -0.056 0.000 0.969 383 R CA -0.619 55.354 56.100 -0.212 0.000 0.918 383 R CB 2.232 32.242 30.300 -0.484 0.000 1.175 383 R HN 0.379 nan 8.270 nan 0.000 0.464 384 V N 5.215 125.108 119.914 -0.036 0.000 2.350 384 V HA 0.334 4.455 4.120 0.002 0.000 0.276 384 V C 0.202 176.266 176.094 -0.050 0.000 1.028 384 V CA -0.539 61.755 62.300 -0.009 0.000 0.860 384 V CB 1.046 32.901 31.823 0.052 0.000 0.990 384 V HN 0.582 nan 8.190 nan 0.000 0.453 385 V N 1.624 121.509 119.914 -0.047 0.000 3.158 385 V HA 0.864 4.985 4.120 0.002 0.000 0.315 385 V C -0.605 175.492 176.094 0.005 0.000 1.148 385 V CA -0.801 61.482 62.300 -0.028 0.000 1.042 385 V CB 2.277 34.073 31.823 -0.044 0.000 1.101 385 V HN 0.769 nan 8.190 nan 0.000 0.448 386 D N -0.009 120.411 120.400 0.033 0.000 2.487 386 D HA 0.296 4.937 4.640 0.002 0.000 0.262 386 D C 0.690 176.990 176.300 0.001 0.000 1.130 386 D CA -0.522 53.512 54.000 0.056 0.000 1.038 386 D CB 1.447 42.326 40.800 0.133 0.000 1.142 386 D HN 0.606 nan 8.370 nan 0.000 0.575 387 Q N -1.137 118.621 119.800 -0.070 0.000 2.291 387 Q HA -0.145 4.196 4.340 0.002 0.000 0.206 387 Q C 0.831 176.692 176.000 -0.232 0.000 0.976 387 Q CA 1.220 56.901 55.803 -0.203 0.000 0.875 387 Q CB -0.294 28.255 28.738 -0.314 0.000 0.927 387 Q HN 0.525 nan 8.270 nan 0.000 0.450 388 Y N -0.731 119.561 120.300 -0.014 0.000 2.529 388 Y HA 0.154 4.705 4.550 0.002 0.000 0.290 388 Y C 1.541 177.429 175.900 -0.021 0.000 1.177 388 Y CA 0.528 58.616 58.100 -0.019 0.000 1.305 388 Y CB 0.285 38.734 38.460 -0.018 0.000 1.047 388 Y HN 0.178 nan 8.280 nan 0.000 0.522 389 G N 0.745 109.595 108.800 0.082 0.000 2.136 389 G HA2 -0.333 3.628 3.960 0.002 0.000 0.242 389 G HA3 -0.333 3.628 3.960 0.002 0.000 0.242 389 G C 0.247 175.171 174.900 0.040 0.000 0.989 389 G CA 0.218 45.343 45.100 0.040 0.000 0.682 389 G HN 0.393 nan 8.290 nan 0.000 0.522 390 K N 0.904 121.344 120.400 0.065 0.000 2.172 390 K HA 0.572 4.893 4.320 0.002 0.000 0.276 390 K C -2.339 174.272 176.600 0.018 0.000 1.013 390 K CA -2.046 54.266 56.287 0.042 0.000 0.913 390 K CB 1.505 34.043 32.500 0.062 0.000 1.055 390 K HN 0.029 nan 8.250 nan 0.000 0.461 391 P HA 0.013 nan 4.420 nan 0.000 0.272 391 P C -1.063 176.236 177.300 -0.001 0.000 1.223 391 P CA -0.478 62.600 63.100 -0.037 0.000 0.784 391 P CB 0.777 32.440 31.700 -0.062 0.000 0.923 392 V N 4.143 124.057 119.914 0.001 0.000 2.266 392 V HA 0.275 4.396 4.120 0.002 0.000 0.271 392 V C -1.896 174.218 176.094 0.033 0.000 1.032 392 V CA -1.663 60.658 62.300 0.035 0.000 0.806 392 V CB 0.916 32.770 31.823 0.053 0.000 1.052 392 V HN 0.585 nan 8.190 nan 0.000 0.449 393 P HA 0.277 nan 4.420 nan 0.000 0.281 393 P C -0.148 177.180 177.300 0.047 0.000 1.249 393 P CA -0.186 62.934 63.100 0.034 0.000 0.810 393 P CB 0.688 32.406 31.700 0.029 0.000 1.008 394 N N -2.216 116.512 118.700 0.047 0.000 2.740 394 N HA -0.140 4.601 4.740 0.002 0.000 0.248 394 N C -0.311 175.257 175.510 0.096 0.000 1.062 394 N CA 0.884 53.968 53.050 0.057 0.000 0.704 394 N CB -1.679 36.831 38.487 0.039 0.000 0.968 394 N HN 0.468 nan 8.380 nan 0.000 0.547 395 T N 0.156 114.774 114.554 0.106 0.000 2.925 395 T HA 0.582 4.933 4.350 0.002 0.000 0.285 395 T C -0.544 174.261 174.700 0.175 0.000 1.021 395 T CA -0.720 61.471 62.100 0.152 0.000 1.042 395 T CB 1.061 70.001 68.868 0.120 0.000 1.037 395 T HN 0.217 nan 8.240 nan 0.000 0.481 396 L N 5.335 126.702 121.223 0.240 0.000 2.290 396 L HA 0.632 4.973 4.340 0.002 0.000 0.284 396 L C -1.063 175.889 176.870 0.137 0.000 1.078 396 L CA -0.066 54.881 54.840 0.180 0.000 0.815 396 L CB 0.779 42.893 42.059 0.092 0.000 1.162 396 L HN 0.364 nan 8.230 nan 0.000 0.435 397 V N 5.281 125.278 119.914 0.139 0.000 2.378 397 V HA 0.507 4.628 4.120 0.002 0.000 0.288 397 V C -0.298 175.922 176.094 0.209 0.000 1.016 397 V CA -0.648 61.754 62.300 0.169 0.000 0.840 397 V CB 1.364 33.266 31.823 0.132 0.000 0.994 397 V HN 0.799 nan 8.190 nan 0.000 0.431 398 E N 4.946 125.215 120.200 0.114 0.000 2.227 398 E HA 0.844 5.195 4.350 0.002 0.000 0.268 398 E C -0.764 175.736 176.600 -0.167 0.000 0.907 398 E CA -0.849 55.582 56.400 0.052 0.000 0.786 398 E CB 2.499 32.258 29.700 0.099 0.000 1.191 398 E HN 0.743 nan 8.360 nan 0.000 0.411 399 M N 0.206 119.635 119.600 -0.284 0.000 2.569 399 M HA 0.758 5.239 4.480 0.002 0.000 0.279 399 M C -1.918 174.336 176.300 -0.077 0.000 1.253 399 M CA -0.722 54.243 55.300 -0.558 0.000 0.867 399 M CB 1.403 33.179 32.600 -1.373 0.000 1.727 399 M HN 0.592 nan 8.290 nan 0.000 0.467 400 W N 0.550 121.711 121.300 -0.232 0.000 3.213 400 W HA 0.840 5.502 4.660 0.002 0.000 0.318 400 W C -1.966 174.585 176.519 0.054 0.000 1.248 400 W CA -0.380 56.919 57.345 -0.077 0.000 1.187 400 W CB 0.834 30.273 29.460 -0.034 0.000 1.403 400 W HN 1.195 nan 8.180 nan 0.000 0.556 401 Q N 1.650 121.543 119.800 0.156 0.000 2.804 401 Q HA 0.762 5.103 4.340 0.002 0.000 0.302 401 Q C -1.349 174.549 176.000 -0.171 0.000 0.885 401 Q CA -1.133 54.667 55.803 -0.004 0.000 0.759 401 Q CB 1.381 30.063 28.738 -0.094 0.000 1.465 401 Q HN 0.982 nan 8.270 nan 0.000 0.432 402 A N 1.011 123.445 122.820 -0.644 0.000 2.240 402 A HA 0.595 4.916 4.320 0.002 0.000 0.292 402 A C -0.169 177.252 177.584 -0.272 0.000 1.121 402 A CA 0.012 51.590 52.037 -0.764 0.000 0.851 402 A CB 0.009 18.392 19.000 -1.027 0.000 1.167 402 A HN 0.837 nan 8.150 nan 0.000 0.503 403 N N -1.083 117.457 118.700 -0.267 0.000 2.431 403 N HA 0.398 5.139 4.740 0.002 0.000 0.289 403 N C 0.897 176.187 175.510 -0.367 0.000 1.277 403 N CA 0.220 52.998 53.050 -0.454 0.000 0.972 403 N CB 0.031 38.323 38.487 -0.325 0.000 1.143 403 N HN 0.623 nan 8.380 nan 0.000 0.578 404 A N -1.253 121.340 122.820 -0.378 0.000 2.024 404 A HA 0.008 4.329 4.320 0.002 0.000 0.220 404 A C 1.799 179.306 177.584 -0.128 0.000 1.164 404 A CA 1.809 53.695 52.037 -0.252 0.000 0.643 404 A CB -1.498 17.362 19.000 -0.233 0.000 0.806 404 A HN 0.825 nan 8.150 nan 0.000 0.451 405 G N -2.577 106.173 108.800 -0.084 0.000 3.088 405 G HA2 0.385 4.346 3.960 0.002 0.000 0.217 405 G HA3 0.385 4.346 3.960 0.002 0.000 0.217 405 G C 1.083 176.082 174.900 0.166 0.000 1.159 405 G CA 0.500 45.616 45.100 0.026 0.000 0.760 405 G HN 1.620 nan 8.290 nan 0.000 0.550 406 G N -0.429 108.423 108.800 0.086 0.000 2.141 406 G HA2 -0.246 3.715 3.960 0.002 0.000 0.242 406 G HA3 -0.246 3.715 3.960 0.002 0.000 0.242 406 G C 0.335 175.282 174.900 0.079 0.000 0.982 406 G CA 0.256 45.469 45.100 0.190 0.000 0.662 406 G HN 0.712 nan 8.290 nan 0.000 0.527 407 R N 0.056 120.563 120.500 0.013 0.000 2.346 407 R HA 0.673 5.014 4.340 0.002 0.000 0.311 407 R C -0.518 175.723 176.300 -0.099 0.000 0.983 407 R CA -0.829 55.286 56.100 0.026 0.000 0.880 407 R CB 0.221 30.542 30.300 0.035 0.000 1.100 407 R HN 0.147 nan 8.270 nan 0.000 0.453 408 Y N 2.368 122.645 120.300 -0.040 0.000 2.334 408 Y HA 0.355 4.906 4.550 0.001 0.000 0.328 408 Y C 0.765 176.683 175.900 0.029 0.000 1.130 408 Y CA -0.540 57.556 58.100 -0.006 0.000 1.163 408 Y CB 1.259 39.701 38.460 -0.030 0.000 1.207 408 Y HN 0.413 nan 8.280 nan 0.000 0.471 409 R N 3.889 124.494 120.500 0.174 0.000 3.266 409 R HA 0.125 4.466 4.340 0.002 0.000 0.224 409 R C -1.313 175.070 176.300 0.137 0.000 1.525 409 R CA 0.103 56.250 56.100 0.079 0.000 1.364 409 R CB -0.543 29.715 30.300 -0.069 0.000 1.276 409 R HN 0.696 nan 8.270 nan 0.000 0.660 410 H N 1.757 120.857 119.070 0.050 0.000 3.029 410 H HA 0.132 4.689 4.556 0.002 0.000 0.358 410 H C -0.098 175.237 175.328 0.011 0.000 1.129 410 H CA -0.656 55.401 56.048 0.014 0.000 1.230 410 H CB 1.622 31.375 29.762 -0.014 0.000 1.827 410 H HN 0.188 nan 8.280 nan 0.000 0.530 411 K N 2.322 122.787 120.400 0.109 0.000 2.052 411 K HA -0.163 4.158 4.320 0.002 0.000 0.215 411 K C 1.304 178.047 176.600 0.238 0.000 1.053 411 K CA 2.217 58.590 56.287 0.142 0.000 0.934 411 K CB -0.199 32.315 32.500 0.023 0.000 0.717 411 K HN 0.628 nan 8.250 nan 0.000 0.450 412 N N 0.432 119.387 118.700 0.425 0.000 2.571 412 N HA -0.099 4.642 4.740 0.002 0.000 0.189 412 N C -0.330 175.203 175.510 0.039 0.000 1.154 412 N CA 0.013 53.140 53.050 0.129 0.000 0.907 412 N CB 0.064 38.561 38.487 0.017 0.000 0.977 412 N HN 0.151 nan 8.380 nan 0.000 0.449 413 D N 0.999 121.447 120.400 0.079 0.000 2.380 413 D HA 0.100 4.741 4.640 0.002 0.000 0.230 413 D C -0.005 176.356 176.300 0.102 0.000 1.154 413 D CA -0.362 53.677 54.000 0.066 0.000 0.859 413 D CB 0.482 41.338 40.800 0.093 0.000 1.045 413 D HN -0.101 nan 8.370 nan 0.000 0.495 414 R N 3.426 123.987 120.500 0.102 0.000 2.633 414 R HA 0.078 4.419 4.340 0.002 0.000 0.348 414 R C -0.232 176.157 176.300 0.149 0.000 1.100 414 R CA -0.731 55.429 56.100 0.100 0.000 1.068 414 R CB -1.176 29.167 30.300 0.073 0.000 1.351 414 R HN 0.424 nan 8.270 nan 0.000 0.575 415 Y N 2.188 122.509 120.300 0.036 0.000 2.511 415 Y HA -0.028 4.523 4.550 0.002 0.000 0.332 415 Y C 1.644 177.569 175.900 0.043 0.000 1.177 415 Y CA -0.806 57.320 58.100 0.043 0.000 1.422 415 Y CB 0.846 39.340 38.460 0.058 0.000 1.271 415 Y HN 0.170 nan 8.280 nan 0.000 0.550 416 L N 3.974 125.001 121.223 -0.327 0.000 2.549 416 L HA 0.156 4.497 4.340 0.002 0.000 0.230 416 L C 0.542 177.122 176.870 -0.484 0.000 1.162 416 L CA 0.929 55.566 54.840 -0.337 0.000 0.834 416 L CB -0.902 41.069 42.059 -0.147 0.000 0.947 416 L HN 0.672 nan 8.230 nan 0.000 0.452 417 A N 2.175 124.458 122.820 -0.896 0.000 2.401 417 A HA 0.541 4.862 4.320 0.002 0.000 0.259 417 A C -2.152 175.295 177.584 -0.228 0.000 1.103 417 A CA -1.281 50.467 52.037 -0.481 0.000 0.789 417 A CB -0.299 18.447 19.000 -0.424 0.000 1.035 417 A HN 0.268 nan 8.150 nan 0.000 0.491 418 P HA 0.258 nan 4.420 nan 0.000 0.274 418 P C -0.472 176.798 177.300 -0.049 0.000 1.246 418 P CA -0.255 62.801 63.100 -0.073 0.000 0.795 418 P CB 0.622 32.289 31.700 -0.055 0.000 1.006 419 L N 1.159 122.368 121.223 -0.023 0.000 2.436 419 L HA 0.191 4.532 4.340 0.002 0.000 0.265 419 L C 1.053 177.919 176.870 -0.006 0.000 1.168 419 L CA 0.043 54.877 54.840 -0.009 0.000 0.815 419 L CB 0.046 42.110 42.059 0.007 0.000 1.109 419 L HN 0.370 nan 8.230 nan 0.000 0.462 420 D N 3.766 124.166 120.400 0.000 0.000 2.373 420 D HA 0.175 4.816 4.640 0.002 0.000 0.227 420 D C -1.566 174.771 176.300 0.061 0.000 1.091 420 D CA -2.092 51.919 54.000 0.019 0.000 0.840 420 D CB 1.650 42.445 40.800 -0.008 0.000 1.060 420 D HN 0.197 nan 8.370 nan 0.000 0.502 421 P HA -0.136 nan 4.420 nan 0.000 0.218 421 P C 0.088 177.541 177.300 0.254 0.000 1.146 421 P CA 1.040 64.231 63.100 0.152 0.000 0.813 421 P CB 0.323 32.087 31.700 0.106 0.000 0.778 422 N N -2.137 116.693 118.700 0.217 0.000 2.235 422 N HA 0.158 4.899 4.740 0.002 0.000 0.209 422 N C -0.564 175.139 175.510 0.322 0.000 1.122 422 N CA -0.290 52.936 53.050 0.293 0.000 0.845 422 N CB -0.012 38.580 38.487 0.175 0.000 1.004 422 N HN 0.071 nan 8.380 nan 0.000 0.499 423 F N -0.451 119.448 119.950 -0.086 0.000 2.518 423 F HA 0.567 5.095 4.527 0.002 0.000 0.323 423 F C 0.975 176.302 175.800 -0.789 0.000 1.129 423 F CA -0.935 56.904 58.000 -0.268 0.000 0.920 423 F CB 1.432 40.323 39.000 -0.182 0.000 1.160 423 F HN -0.090 nan 8.300 nan 0.000 0.440 424 G N 1.949 109.959 108.800 -1.316 0.000 2.570 424 G HA2 0.351 4.312 3.960 0.002 0.000 0.209 424 G HA3 0.351 4.312 3.960 0.002 0.000 0.209 424 G C 0.974 175.344 174.900 -0.883 0.000 1.168 424 G CA 0.277 44.693 45.100 -1.141 0.000 0.831 424 G HN 1.710 nan 8.290 nan 0.000 0.564 425 G N -1.227 106.845 108.800 -1.213 0.000 2.140 425 G HA2 -0.060 3.901 3.960 0.002 0.000 0.211 425 G HA3 -0.060 3.901 3.960 0.002 0.000 0.211 425 G C -0.198 174.567 174.900 -0.225 0.000 1.013 425 G CA 0.046 44.713 45.100 -0.723 0.000 0.705 425 G HN 1.010 nan 8.290 nan 0.000 0.508 426 V N -0.435 119.356 119.914 -0.204 0.000 2.604 426 V HA 0.968 5.089 4.120 0.002 0.000 0.305 426 V C 0.645 176.713 176.094 -0.044 0.000 1.043 426 V CA 0.015 62.281 62.300 -0.056 0.000 0.888 426 V CB 1.873 33.684 31.823 -0.020 0.000 0.995 426 V HN 1.153 nan 8.190 nan 0.000 0.429 427 G N 3.378 112.151 108.800 -0.046 0.000 2.690 427 G HA2 0.858 4.819 3.960 0.002 0.000 0.291 427 G HA3 0.858 4.819 3.960 0.002 0.000 0.291 427 G C -1.373 173.618 174.900 0.152 0.000 1.403 427 G CA -0.974 44.160 45.100 0.057 0.000 0.864 427 G HN 0.925 nan 8.290 nan 0.000 0.480 428 R N -1.731 119.027 120.500 0.430 0.000 2.643 428 R HA 0.752 5.093 4.340 0.002 0.000 0.269 428 R C -1.643 174.893 176.300 0.393 0.000 1.037 428 R CA -0.846 55.508 56.100 0.423 0.000 0.894 428 R CB 1.436 31.930 30.300 0.324 0.000 1.238 428 R HN 1.022 nan 8.270 nan 0.000 0.459 429 C N 3.116 122.531 119.300 0.192 0.000 3.006 429 C HA 0.607 5.068 4.460 0.002 0.000 0.359 429 C C -1.482 173.388 174.990 -0.202 0.000 1.103 429 C CA -0.755 58.161 59.018 -0.169 0.000 1.286 429 C CB 1.523 29.024 27.740 -0.399 0.000 1.694 429 C HN 0.936 nan 8.230 nan 0.000 0.511 430 L N 5.661 126.637 121.223 -0.411 0.000 2.289 430 L HA 0.661 5.002 4.340 0.002 0.000 0.285 430 L C 0.979 177.787 176.870 -0.103 0.000 1.049 430 L CA 0.627 55.334 54.840 -0.223 0.000 0.804 430 L CB 1.784 43.635 42.059 -0.346 0.000 1.195 430 L HN 0.955 nan 8.230 nan 0.000 0.428 431 T N 0.534 115.096 114.554 0.013 0.000 2.900 431 T HA 0.269 4.620 4.350 0.002 0.000 0.307 431 T C 0.105 174.822 174.700 0.028 0.000 1.065 431 T CA -0.475 61.659 62.100 0.057 0.000 1.105 431 T CB 0.438 69.364 68.868 0.096 0.000 0.979 431 T HN 0.718 nan 8.240 nan 0.000 0.544 432 D N 0.932 121.363 120.400 0.052 0.000 2.440 432 D HA 0.198 4.839 4.640 0.002 0.000 0.269 432 D C 1.335 177.668 176.300 0.056 0.000 1.249 432 D CA -0.721 53.308 54.000 0.049 0.000 1.055 432 D CB -0.161 40.680 40.800 0.067 0.000 1.104 432 D HN 0.380 nan 8.370 nan 0.000 0.561 433 S N -1.305 114.429 115.700 0.057 0.000 2.419 433 S HA -0.126 4.345 4.470 0.002 0.000 0.233 433 S C 0.945 175.578 174.600 0.055 0.000 1.016 433 S CA 0.984 59.214 58.200 0.050 0.000 0.974 433 S CB -0.284 62.944 63.200 0.047 0.000 0.786 433 S HN 0.481 nan 8.310 nan 0.000 0.492 434 D N -0.160 120.298 120.400 0.097 0.000 2.340 434 D HA 0.220 4.861 4.640 0.002 0.000 0.217 434 D C 1.168 177.392 176.300 -0.127 0.000 1.081 434 D CA 0.422 54.466 54.000 0.074 0.000 0.842 434 D CB 0.468 41.444 40.800 0.292 0.000 0.934 434 D HN 0.472 nan 8.370 nan 0.000 0.511 435 G N 1.146 109.900 108.800 -0.077 0.000 2.143 435 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 435 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 435 G C -0.111 174.688 174.900 -0.169 0.000 0.991 435 G CA -0.085 44.944 45.100 -0.119 0.000 0.689 435 G HN 0.283 nan 8.290 nan 0.000 0.522 436 Y N -0.128 120.191 120.300 0.032 0.000 2.301 436 Y HA 0.613 5.164 4.550 0.001 0.000 0.325 436 Y C 0.643 176.561 175.900 0.029 0.000 1.203 436 Y CA -0.310 57.784 58.100 -0.011 0.000 1.255 436 Y CB 0.847 39.268 38.460 -0.066 0.000 1.232 436 Y HN 0.454 nan 8.280 nan 0.000 0.501 437 Y N -0.997 119.384 120.300 0.135 0.000 2.615 437 Y HA 0.837 5.388 4.550 0.001 0.000 0.341 437 Y C -0.986 174.902 175.900 -0.020 0.000 1.089 437 Y CA -1.468 56.624 58.100 -0.013 0.000 1.049 437 Y CB 1.806 40.265 38.460 -0.001 0.000 1.296 437 Y HN 0.506 nan 8.280 nan 0.000 0.470 438 S N 1.124 116.777 115.700 -0.079 0.000 2.558 438 S HA 0.773 5.243 4.470 0.002 0.000 0.277 438 S C -2.061 172.399 174.600 -0.234 0.000 1.143 438 S CA -0.729 57.423 58.200 -0.080 0.000 0.865 438 S CB 0.943 64.114 63.200 -0.048 0.000 1.102 438 S HN 0.673 nan 8.310 nan 0.000 0.454 439 F N 0.896 121.059 119.950 0.354 0.000 2.620 439 F HA 0.746 5.273 4.527 0.001 0.000 0.320 439 F C 0.332 176.252 175.800 0.200 0.000 1.069 439 F CA -0.785 57.383 58.000 0.281 0.000 0.953 439 F CB 2.084 41.236 39.000 0.255 0.000 1.322 439 F HN 0.763 nan 8.300 nan 0.000 0.479 440 R N 0.938 121.644 120.500 0.343 0.000 2.561 440 R HA 0.719 5.059 4.340 0.002 0.000 0.297 440 R C -1.142 175.282 176.300 0.206 0.000 0.969 440 R CA -0.054 56.175 56.100 0.215 0.000 0.879 440 R CB 2.061 32.431 30.300 0.118 0.000 1.178 440 R HN 0.893 nan 8.270 nan 0.000 0.445 441 T N 2.795 117.465 114.554 0.192 0.000 2.649 441 T HA 0.476 4.827 4.350 0.002 0.000 0.305 441 T C -1.568 173.201 174.700 0.114 0.000 1.409 441 T CA -0.559 61.657 62.100 0.194 0.000 1.021 441 T CB 0.707 69.698 68.868 0.205 0.000 1.726 441 T HN 0.515 nan 8.240 nan 0.000 0.475 442 I N -0.054 120.536 120.570 0.032 0.000 2.603 442 I HA 0.674 4.844 4.170 0.002 0.000 0.300 442 I C -0.219 175.794 176.117 -0.173 0.000 1.017 442 I CA -1.015 60.215 61.300 -0.116 0.000 1.098 442 I CB 1.458 39.305 38.000 -0.254 0.000 1.279 442 I HN 0.522 nan 8.210 nan 0.000 0.437 443 K N 5.728 126.000 120.400 -0.213 0.000 2.402 443 K HA 0.292 4.613 4.320 0.002 0.000 0.285 443 K C -2.205 174.178 176.600 -0.361 0.000 1.054 443 K CA -1.435 54.630 56.287 -0.371 0.000 1.001 443 K CB 0.418 32.623 32.500 -0.492 0.000 0.946 443 K HN 0.506 nan 8.250 nan 0.000 0.473 444 P HA 0.032 nan 4.420 nan 0.000 0.269 444 P C -0.201 176.964 177.300 -0.226 0.000 1.215 444 P CA -0.283 62.652 63.100 -0.275 0.000 0.780 444 P CB 0.853 32.408 31.700 -0.241 0.000 0.898 445 G N 1.601 110.325 108.800 -0.128 0.000 2.462 445 G HA2 0.552 4.513 3.960 0.002 0.000 0.319 445 G HA3 0.552 4.513 3.960 0.002 0.000 0.319 445 G C -2.571 172.392 174.900 0.105 0.000 1.171 445 G CA -1.535 43.551 45.100 -0.023 0.000 0.920 445 G HN 0.354 nan 8.290 nan 0.000 0.499 446 P HA 0.326 nan 4.420 nan 0.000 0.274 446 P C -1.419 176.091 177.300 0.351 0.000 1.256 446 P CA -0.110 63.095 63.100 0.175 0.000 0.795 446 P CB 0.642 32.438 31.700 0.160 0.000 1.038 447 Y N -3.721 116.743 120.300 0.273 0.000 2.592 447 Y HA 0.644 5.196 4.550 0.002 0.000 0.334 447 Y C -3.165 172.618 175.900 -0.195 0.000 1.136 447 Y CA -3.087 55.012 58.100 -0.000 0.000 1.042 447 Y CB 0.593 38.996 38.460 -0.094 0.000 1.325 447 Y HN 0.177 nan 8.280 nan 0.000 0.457 448 P HA 0.246 nan 4.420 nan 0.000 0.281 448 P C -1.178 176.025 177.300 -0.162 0.000 1.249 448 P CA 0.159 62.683 63.100 -0.961 0.000 0.810 448 P CB 1.381 32.135 31.700 -1.577 0.000 1.008 449 W N 1.178 122.241 121.300 -0.394 0.000 3.137 449 W HA 0.417 5.077 4.660 0.001 0.000 0.324 449 W C -1.157 175.278 176.519 -0.140 0.000 1.253 449 W CA -1.163 56.091 57.345 -0.152 0.000 1.183 449 W CB 0.567 30.009 29.460 -0.030 0.000 1.424 449 W HN 0.217 nan 8.180 nan 0.000 0.566 450 R N 2.919 123.341 120.500 -0.130 0.000 2.893 450 R HA 0.101 4.442 4.340 0.002 0.000 0.243 450 R C -0.088 175.967 176.300 -0.408 0.000 1.481 450 R CA 0.150 56.097 56.100 -0.254 0.000 1.250 450 R CB 0.062 30.309 30.300 -0.089 0.000 1.213 450 R HN 0.506 nan 8.270 nan 0.000 0.609 451 N N 0.764 119.032 118.700 -0.721 0.000 2.833 451 N HA 0.145 4.886 4.740 0.002 0.000 0.168 451 N C 0.577 175.845 175.510 -0.403 0.000 1.383 451 N CA 0.268 52.900 53.050 -0.696 0.000 1.103 451 N CB 0.126 37.784 38.487 -1.382 0.000 1.235 451 N HN 0.339 nan 8.380 nan 0.000 0.437 452 G N -0.310 108.256 108.800 -0.390 0.000 2.621 452 G HA2 0.290 4.251 3.960 0.002 0.000 0.271 452 G HA3 0.290 4.251 3.960 0.002 0.000 0.271 452 G C -1.787 172.980 174.900 -0.223 0.000 1.236 452 G CA -0.685 44.283 45.100 -0.220 0.000 0.958 452 G HN 0.356 nan 8.290 nan 0.000 0.512 453 P HA -0.012 nan 4.420 nan 0.000 0.226 453 P C 0.544 177.791 177.300 -0.088 0.000 1.153 453 P CA 1.020 64.058 63.100 -0.103 0.000 0.777 453 P CB 0.369 32.036 31.700 -0.055 0.000 0.794 454 N N -0.378 118.278 118.700 -0.072 0.000 2.646 454 N HA 0.070 4.811 4.740 0.002 0.000 0.296 454 N C -1.378 174.171 175.510 0.066 0.000 1.886 454 N CA -0.158 52.913 53.050 0.034 0.000 0.855 454 N CB -0.202 38.363 38.487 0.130 0.000 1.336 454 N HN -0.246 nan 8.380 nan 0.000 0.496 455 D N 0.116 120.417 120.400 -0.165 0.000 2.210 455 D HA 0.338 4.979 4.640 0.002 0.000 0.249 455 D C -0.603 175.642 176.300 -0.092 0.000 1.078 455 D CA 0.276 54.203 54.000 -0.121 0.000 0.875 455 D CB 0.729 41.258 40.800 -0.452 0.000 1.175 455 D HN 0.204 nan 8.370 nan 0.000 0.440 456 W N 2.013 123.398 121.300 0.142 0.000 2.715 456 W HA 0.295 4.956 4.660 0.002 0.000 0.331 456 W C 0.135 176.684 176.519 0.050 0.000 1.031 456 W CA -0.887 56.534 57.345 0.127 0.000 1.237 456 W CB 1.088 30.557 29.460 0.015 0.000 1.378 456 W HN -0.095 nan 8.180 nan 0.000 0.454 457 R N 2.983 123.469 120.500 -0.024 0.000 2.537 457 R HA 0.243 4.584 4.340 0.002 0.000 0.280 457 R C -2.222 174.036 176.300 -0.070 0.000 1.058 457 R CA -2.116 53.810 56.100 -0.290 0.000 1.057 457 R CB -0.291 29.533 30.300 -0.794 0.000 0.973 457 R HN 0.117 nan 8.270 nan 0.000 0.438 458 P HA 0.054 nan 4.420 nan 0.000 0.272 458 P C -0.668 176.773 177.300 0.236 0.000 1.230 458 P CA -0.304 62.852 63.100 0.093 0.000 0.788 458 P CB 0.481 32.215 31.700 0.056 0.000 0.949 459 A N 2.610 125.545 122.820 0.191 0.000 2.546 459 A HA 0.316 4.637 4.320 0.002 0.000 0.243 459 A C 0.367 178.153 177.584 0.336 0.000 1.063 459 A CA 0.559 52.695 52.037 0.165 0.000 0.757 459 A CB -0.796 18.187 19.000 -0.027 0.000 0.991 459 A HN 0.780 nan 8.150 nan 0.000 0.503 460 H N -0.091 119.024 119.070 0.074 0.000 3.017 460 H HA 0.659 5.216 4.556 0.001 0.000 0.346 460 H C -1.830 173.369 175.328 -0.213 0.000 1.286 460 H CA -1.285 54.661 56.048 -0.170 0.000 1.120 460 H CB 0.943 30.394 29.762 -0.520 0.000 1.860 460 H HN 0.439 nan 8.280 nan 0.000 0.542 461 I N 2.438 122.783 120.570 -0.375 0.000 2.406 461 I HA 0.180 4.351 4.170 0.002 0.000 0.290 461 I C 0.026 175.873 176.117 -0.449 0.000 0.999 461 I CA -0.706 60.376 61.300 -0.363 0.000 1.124 461 I CB 1.552 39.444 38.000 -0.180 0.000 1.289 461 I HN 0.425 nan 8.210 nan 0.000 0.441 462 H N 5.861 124.569 119.070 -0.603 0.000 2.683 462 H HA 0.325 4.882 4.556 0.002 0.000 0.339 462 H C -1.128 173.722 175.328 -0.798 0.000 1.081 462 H CA 0.415 55.914 56.048 -0.915 0.000 1.432 462 H CB 1.110 29.616 29.762 -2.093 0.000 1.462 462 H HN 0.309 nan 8.280 nan 0.000 0.557 463 F N 0.044 119.737 119.950 -0.429 0.000 2.551 463 F HA 0.435 4.963 4.527 0.002 0.000 0.316 463 F C 0.485 176.302 175.800 0.029 0.000 1.089 463 F CA -0.614 57.288 58.000 -0.164 0.000 0.915 463 F CB 2.453 41.421 39.000 -0.054 0.000 1.186 463 F HN 0.555 nan 8.300 nan 0.000 0.456 464 G N 3.468 112.438 108.800 0.283 0.000 2.683 464 G HA2 0.682 4.643 3.960 0.002 0.000 0.299 464 G HA3 0.682 4.643 3.960 0.002 0.000 0.299 464 G C -1.848 173.183 174.900 0.217 0.000 1.432 464 G CA -0.480 44.785 45.100 0.276 0.000 0.978 464 G HN 0.374 nan 8.290 nan 0.000 0.513 465 I N 1.666 122.349 120.570 0.189 0.000 2.466 465 I HA 0.294 4.465 4.170 0.002 0.000 0.289 465 I C 1.216 177.413 176.117 0.134 0.000 1.026 465 I CA -0.688 60.706 61.300 0.156 0.000 1.078 465 I CB 2.077 40.159 38.000 0.137 0.000 1.249 465 I HN 0.527 nan 8.210 nan 0.000 0.429 466 S N 3.818 119.609 115.700 0.151 0.000 2.336 466 S HA 0.405 4.876 4.470 0.002 0.000 0.216 466 S C 1.183 175.846 174.600 0.105 0.000 1.032 466 S CA 0.438 58.738 58.200 0.167 0.000 0.973 466 S CB -0.836 62.552 63.200 0.314 0.000 0.888 466 S HN 1.472 nan 8.310 nan 0.000 0.455 467 G N 1.944 110.807 108.800 0.106 0.000 2.741 467 G HA2 -0.135 3.826 3.960 0.002 0.000 0.222 467 G HA3 -0.135 3.826 3.960 0.002 0.000 0.222 467 G C -2.107 172.824 174.900 0.052 0.000 1.364 467 G CA -0.268 44.873 45.100 0.068 0.000 0.866 467 G HN 0.374 nan 8.290 nan 0.000 0.555 468 P HA 0.117 nan 4.420 nan 0.000 0.226 468 P C 0.917 178.211 177.300 -0.009 0.000 1.153 468 P CA 2.001 65.139 63.100 0.063 0.000 0.777 468 P CB 0.031 31.846 31.700 0.193 0.000 0.794 469 S N -1.686 113.928 115.700 -0.143 0.000 2.688 469 S HA 0.358 4.829 4.470 0.002 0.000 0.275 469 S C 0.945 175.443 174.600 -0.171 0.000 1.175 469 S CA -0.714 57.379 58.200 -0.179 0.000 0.818 469 S CB 0.270 63.279 63.200 -0.318 0.000 1.157 469 S HN -0.000 nan 8.310 nan 0.000 0.482 470 I N -1.272 119.225 120.570 -0.123 0.000 2.614 470 I HA 0.184 4.355 4.170 0.002 0.000 0.258 470 I C 2.119 178.163 176.117 -0.121 0.000 1.189 470 I CA 1.257 62.509 61.300 -0.080 0.000 1.462 470 I CB -0.709 37.269 38.000 -0.038 0.000 1.092 470 I HN 0.665 nan 8.210 nan 0.000 0.442 471 A N 1.864 124.553 122.820 -0.219 0.000 2.015 471 A HA -0.142 4.179 4.320 0.002 0.000 0.219 471 A C 2.397 179.831 177.584 -0.250 0.000 1.163 471 A CA 2.129 54.022 52.037 -0.240 0.000 0.646 471 A CB -1.082 17.713 19.000 -0.342 0.000 0.806 471 A HN 0.663 nan 8.150 nan 0.000 0.448 472 T N -3.004 111.360 114.554 -0.317 0.000 3.044 472 T HA 0.157 4.508 4.350 0.002 0.000 0.250 472 T C 0.814 175.477 174.700 -0.063 0.000 1.081 472 T CA 0.410 62.395 62.100 -0.192 0.000 1.040 472 T CB -0.255 68.482 68.868 -0.218 0.000 0.962 472 T HN 0.249 nan 8.240 nan 0.000 0.506 473 K N 1.828 122.201 120.400 -0.046 0.000 2.484 473 K HA 0.381 4.702 4.320 0.002 0.000 0.280 473 K C -0.800 175.821 176.600 0.036 0.000 1.013 473 K CA -0.588 55.711 56.287 0.020 0.000 1.029 473 K CB 0.009 32.527 32.500 0.030 0.000 0.902 473 K HN 0.374 nan 8.250 nan 0.000 0.481 474 L N 4.928 126.196 121.223 0.075 0.000 2.434 474 L HA 0.597 4.938 4.340 0.002 0.000 0.260 474 L C -1.470 175.481 176.870 0.135 0.000 0.983 474 L CA -0.607 54.288 54.840 0.092 0.000 0.820 474 L CB 1.743 43.864 42.059 0.104 0.000 1.361 474 L HN 0.774 nan 8.230 nan 0.000 0.410 475 I N 2.933 123.588 120.570 0.142 0.000 2.436 475 I HA 0.582 4.753 4.170 0.002 0.000 0.289 475 I C -0.282 175.934 176.117 0.164 0.000 1.010 475 I CA -0.171 61.241 61.300 0.188 0.000 1.098 475 I CB 2.036 40.171 38.000 0.224 0.000 1.266 475 I HN 0.685 nan 8.210 nan 0.000 0.434 476 T N 4.675 119.324 114.554 0.159 0.000 2.647 476 T HA 0.500 4.851 4.350 0.002 0.000 0.295 476 T C -1.701 172.993 174.700 -0.010 0.000 1.126 476 T CA -0.443 61.716 62.100 0.099 0.000 1.040 476 T CB 1.935 70.882 68.868 0.131 0.000 1.472 476 T HN 0.593 nan 8.240 nan 0.000 0.500 477 Q N 0.950 120.655 119.800 -0.159 0.000 2.359 477 Q HA 0.586 4.927 4.340 0.002 0.000 0.274 477 Q C -1.430 174.139 176.000 -0.718 0.000 1.074 477 Q CA -0.693 54.821 55.803 -0.482 0.000 0.810 477 Q CB 3.038 31.357 28.738 -0.699 0.000 1.342 477 Q HN 0.624 nan 8.270 nan 0.000 0.427 478 L N 1.964 122.640 121.223 -0.911 0.000 2.322 478 L HA 0.578 4.919 4.340 0.002 0.000 0.279 478 L C -1.637 174.540 176.870 -1.155 0.000 1.036 478 L CA -0.436 53.660 54.840 -1.240 0.000 0.807 478 L CB 0.669 41.861 42.059 -1.445 0.000 1.226 478 L HN 0.609 nan 8.230 nan 0.000 0.433 479 Y N 2.779 122.733 120.300 -0.576 0.000 2.630 479 Y HA 0.528 5.079 4.550 0.002 0.000 0.337 479 Y C -0.760 174.807 175.900 -0.555 0.000 1.051 479 Y CA -0.555 57.315 58.100 -0.384 0.000 1.121 479 Y CB 1.557 39.913 38.460 -0.172 0.000 1.299 479 Y HN 0.346 nan 8.280 nan 0.000 0.498 480 F N 0.369 120.313 119.950 -0.011 0.000 2.420 480 F HA 0.265 4.793 4.527 0.001 0.000 0.342 480 F C 0.400 176.225 175.800 0.043 0.000 1.113 480 F CA -1.174 56.773 58.000 -0.088 0.000 1.059 480 F CB 1.167 40.020 39.000 -0.244 0.000 1.128 480 F HN 0.427 nan 8.300 nan 0.000 0.475 481 E N 2.030 122.398 120.200 0.279 0.000 2.694 481 E HA 0.204 4.555 4.350 0.002 0.000 0.250 481 E C 1.208 177.926 176.600 0.197 0.000 0.963 481 E CA 1.080 57.618 56.400 0.231 0.000 0.949 481 E CB 0.066 29.931 29.700 0.275 0.000 0.911 481 E HN 0.936 nan 8.360 nan 0.000 0.500 482 G N 4.090 112.962 108.800 0.119 0.000 2.179 482 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 482 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 482 G C 0.103 175.039 174.900 0.060 0.000 0.977 482 G CA 0.179 45.327 45.100 0.080 0.000 0.641 482 G HN 0.745 nan 8.290 nan 0.000 0.533 483 D N 1.313 121.758 120.400 0.075 0.000 2.487 483 D HA 0.227 4.868 4.640 0.002 0.000 0.243 483 D C 0.052 176.354 176.300 0.005 0.000 1.154 483 D CA -0.926 53.101 54.000 0.046 0.000 0.876 483 D CB 1.248 42.098 40.800 0.084 0.000 1.161 483 D HN 0.223 nan 8.370 nan 0.000 0.478 484 P HA -0.066 nan 4.420 nan 0.000 0.223 484 P C 1.664 178.939 177.300 -0.042 0.000 1.151 484 P CA 0.543 63.625 63.100 -0.030 0.000 0.787 484 P CB 0.310 31.988 31.700 -0.037 0.000 0.788 485 L N -1.165 120.034 121.223 -0.040 0.000 2.291 485 L HA -0.054 4.287 4.340 0.002 0.000 0.214 485 L C 2.532 179.356 176.870 -0.076 0.000 1.120 485 L CA 0.579 55.395 54.840 -0.040 0.000 0.799 485 L CB -0.705 41.347 42.059 -0.011 0.000 0.925 485 L HN -0.134 nan 8.230 nan 0.000 0.446 486 I N 0.630 121.135 120.570 -0.109 0.000 2.118 486 I HA -0.235 3.935 4.170 0.002 0.000 0.241 486 I C -0.289 175.716 176.117 -0.187 0.000 1.070 486 I CA 1.584 62.756 61.300 -0.214 0.000 1.327 486 I CB -1.481 36.386 38.000 -0.221 0.000 1.034 486 I HN 0.248 nan 8.210 nan 0.000 0.405 487 P HA -0.107 nan 4.420 nan 0.000 0.226 487 P C 1.414 178.670 177.300 -0.073 0.000 1.153 487 P CA 1.517 64.561 63.100 -0.094 0.000 0.777 487 P CB -0.092 31.570 31.700 -0.065 0.000 0.794 488 M N -2.208 117.356 119.600 -0.061 0.000 2.441 488 M HA 0.083 4.564 4.480 0.002 0.000 0.244 488 M C 0.765 177.057 176.300 -0.013 0.000 1.122 488 M CA -0.049 55.235 55.300 -0.027 0.000 1.041 488 M CB -0.075 32.522 32.600 -0.006 0.000 1.438 488 M HN -0.121 nan 8.290 nan 0.000 0.484 489 C N 2.793 122.061 119.300 -0.054 0.000 2.499 489 C HA 0.238 4.699 4.460 0.002 0.000 0.386 489 C C -1.154 173.813 174.990 -0.039 0.000 1.293 489 C CA -1.467 57.531 59.018 -0.033 0.000 1.884 489 C CB 0.521 28.174 27.740 -0.146 0.000 2.509 489 C HN 0.250 nan 8.230 nan 0.000 0.566 490 P HA -0.040 nan 4.420 nan 0.000 0.221 490 P C 1.306 178.584 177.300 -0.037 0.000 1.150 490 P CA 1.392 64.519 63.100 0.046 0.000 0.800 490 P CB 0.083 31.867 31.700 0.140 0.000 0.787 491 I N -1.472 118.998 120.570 -0.167 0.000 2.286 491 I HA -0.164 4.007 4.170 0.002 0.000 0.245 491 I C 2.120 178.119 176.117 -0.197 0.000 1.104 491 I CA 1.085 62.188 61.300 -0.329 0.000 1.397 491 I CB -0.585 37.075 38.000 -0.566 0.000 1.072 491 I HN -0.189 nan 8.210 nan 0.000 0.417 492 V N 0.932 120.712 119.914 -0.224 0.000 2.295 492 V HA -0.268 3.853 4.120 0.002 0.000 0.246 492 V C 2.197 178.194 176.094 -0.160 0.000 1.049 492 V CA 1.770 63.919 62.300 -0.251 0.000 1.024 492 V CB -0.649 30.925 31.823 -0.415 0.000 0.648 492 V HN 0.374 nan 8.190 nan 0.000 0.447 493 K N 0.903 121.230 120.400 -0.122 0.000 2.515 493 K HA -0.088 4.233 4.320 0.002 0.000 0.196 493 K C 2.148 178.722 176.600 -0.042 0.000 1.038 493 K CA 1.201 57.442 56.287 -0.076 0.000 0.967 493 K CB -0.245 32.225 32.500 -0.050 0.000 0.780 493 K HN 0.670 nan 8.250 nan 0.000 0.483 494 S N 0.693 116.375 115.700 -0.030 0.000 2.469 494 S HA -0.074 4.397 4.470 0.002 0.000 0.238 494 S C 0.883 175.475 174.600 -0.013 0.000 0.998 494 S CA 0.450 58.662 58.200 0.020 0.000 0.957 494 S CB -0.387 62.855 63.200 0.070 0.000 0.764 494 S HN 0.156 nan 8.310 nan 0.000 0.514 495 I N 1.835 122.366 120.570 -0.065 0.000 2.312 495 I HA 0.329 4.500 4.170 0.002 0.000 0.291 495 I C 1.347 177.392 176.117 -0.121 0.000 1.031 495 I CA -0.348 60.881 61.300 -0.119 0.000 1.293 495 I CB 1.284 39.171 38.000 -0.189 0.000 1.403 495 I HN 0.203 nan 8.210 nan 0.000 0.484 496 A N 5.325 128.084 122.820 -0.102 0.000 1.968 496 A HA -0.111 4.210 4.320 0.002 0.000 0.217 496 A C 1.093 178.618 177.584 -0.098 0.000 1.169 496 A CA 0.797 52.788 52.037 -0.076 0.000 0.638 496 A CB -0.361 18.619 19.000 -0.033 0.000 0.812 496 A HN 0.814 nan 8.150 nan 0.000 0.446 497 N N 0.387 118.987 118.700 -0.167 0.000 2.414 497 N HA 0.225 4.965 4.740 0.002 0.000 0.256 497 N C -1.783 173.600 175.510 -0.212 0.000 1.029 497 N CA -1.841 51.112 53.050 -0.161 0.000 0.948 497 N CB 1.501 39.897 38.487 -0.152 0.000 1.102 497 N HN -0.005 nan 8.380 nan 0.000 0.496 498 P HA -0.171 nan 4.420 nan 0.000 0.219 498 P C 0.170 177.414 177.300 -0.095 0.000 1.146 498 P CA 1.384 64.425 63.100 -0.099 0.000 0.808 498 P CB 0.299 31.969 31.700 -0.051 0.000 0.779 499 E N -0.028 120.135 120.200 -0.062 0.000 2.208 499 E HA -0.032 4.319 4.350 0.002 0.000 0.193 499 E C 2.227 178.793 176.600 -0.058 0.000 0.988 499 E CA 0.933 57.353 56.400 0.034 0.000 0.828 499 E CB -0.430 29.390 29.700 0.199 0.000 0.763 499 E HN 0.219 nan 8.360 nan 0.000 0.478 500 A N 0.787 123.304 122.820 -0.505 0.000 1.929 500 A HA -0.087 4.234 4.320 0.002 0.000 0.216 500 A C 2.428 179.794 177.584 -0.363 0.000 1.176 500 A CA 0.722 52.216 52.037 -0.905 0.000 0.628 500 A CB -0.428 17.512 19.000 -1.767 0.000 0.816 500 A HN 0.109 nan 8.150 nan 0.000 0.444 501 V N 0.291 120.048 119.914 -0.262 0.000 2.343 501 V HA -0.281 3.840 4.120 0.002 0.000 0.247 501 V C 2.634 178.697 176.094 -0.052 0.000 1.051 501 V CA 2.010 64.222 62.300 -0.146 0.000 1.036 501 V CB -0.780 30.954 31.823 -0.149 0.000 0.654 501 V HN 0.545 nan 8.190 nan 0.000 0.451 502 Q N -0.279 119.503 119.800 -0.031 0.000 2.248 502 Q HA -0.273 4.068 4.340 0.002 0.000 0.208 502 Q C 2.195 178.236 176.000 0.069 0.000 0.984 502 Q CA 1.527 57.346 55.803 0.027 0.000 0.875 502 Q CB -0.395 28.366 28.738 0.038 0.000 0.910 502 Q HN 0.695 nan 8.270 nan 0.000 0.433 503 Q N -0.289 119.555 119.800 0.073 0.000 2.364 503 Q HA -0.009 4.332 4.340 0.002 0.000 0.207 503 Q C 1.549 177.653 176.000 0.173 0.000 0.970 503 Q CA 0.486 56.355 55.803 0.110 0.000 0.888 503 Q CB 0.203 29.023 28.738 0.136 0.000 0.951 503 Q HN 0.372 nan 8.270 nan 0.000 0.469 504 L N 0.249 121.582 121.223 0.183 0.000 2.607 504 L HA 0.227 4.567 4.340 0.002 0.000 0.228 504 L C 0.297 177.281 176.870 0.189 0.000 1.123 504 L CA -0.114 54.885 54.840 0.265 0.000 0.890 504 L CB 0.390 42.594 42.059 0.242 0.000 1.103 504 L HN 0.085 nan 8.230 nan 0.000 0.468 505 I N 0.998 121.668 120.570 0.167 0.000 2.304 505 I HA 0.274 4.445 4.170 0.002 0.000 0.291 505 I C 0.622 176.804 176.117 0.107 0.000 1.018 505 I CA -0.381 60.972 61.300 0.088 0.000 1.260 505 I CB 1.435 39.487 38.000 0.087 0.000 1.390 505 I HN -0.037 nan 8.210 nan 0.000 0.475 506 A N 7.853 130.646 122.820 -0.045 0.000 2.409 506 A HA 0.361 4.682 4.320 0.002 0.000 0.262 506 A C -0.030 177.709 177.584 0.257 0.000 1.113 506 A CA -0.460 51.626 52.037 0.081 0.000 0.790 506 A CB 0.198 19.066 19.000 -0.222 0.000 1.046 506 A HN 0.545 nan 8.150 nan 0.000 0.496 507 K N 1.939 122.494 120.400 0.259 0.000 2.143 507 K HA 0.299 4.620 4.320 0.002 0.000 0.272 507 K C -0.340 176.327 176.600 0.111 0.000 1.001 507 K CA -0.786 55.621 56.287 0.200 0.000 0.915 507 K CB 1.488 34.055 32.500 0.111 0.000 1.047 507 K HN 0.598 nan 8.250 nan 0.000 0.458 508 L N 2.166 123.354 121.223 -0.058 0.000 2.490 508 L HA -0.002 4.339 4.340 0.002 0.000 0.274 508 L C -0.146 176.592 176.870 -0.220 0.000 1.201 508 L CA 0.798 55.372 54.840 -0.443 0.000 0.869 508 L CB 0.100 41.980 42.059 -0.298 0.000 1.123 508 L HN 0.522 nan 8.230 nan 0.000 0.484 509 D N 4.783 125.039 120.400 -0.239 0.000 2.404 509 D HA 0.173 4.814 4.640 0.002 0.000 0.267 509 D C 0.774 177.021 176.300 -0.089 0.000 1.194 509 D CA -0.385 53.556 54.000 -0.098 0.000 0.910 509 D CB 0.686 41.463 40.800 -0.037 0.000 1.090 509 D HN 0.477 nan 8.370 nan 0.000 0.511 510 M N 1.398 120.950 119.600 -0.079 0.000 2.213 510 M HA -0.109 4.372 4.480 0.002 0.000 0.263 510 M C 1.346 177.624 176.300 -0.037 0.000 1.062 510 M CA 0.889 56.154 55.300 -0.058 0.000 1.105 510 M CB -0.749 31.823 32.600 -0.048 0.000 1.385 510 M HN 0.413 nan 8.290 nan 0.000 0.417 511 N N 0.508 119.189 118.700 -0.032 0.000 2.205 511 N HA -0.171 4.570 4.740 0.002 0.000 0.186 511 N C 1.167 176.663 175.510 -0.024 0.000 1.015 511 N CA 1.139 54.175 53.050 -0.024 0.000 0.862 511 N CB -0.430 38.044 38.487 -0.022 0.000 0.986 511 N HN 0.381 nan 8.380 nan 0.000 0.429 512 N N 0.312 118.998 118.700 -0.023 0.000 2.280 512 N HA 0.148 4.889 4.740 0.002 0.000 0.192 512 N C -0.281 175.228 175.510 -0.003 0.000 1.109 512 N CA -0.173 52.868 53.050 -0.015 0.000 0.855 512 N CB 0.281 38.763 38.487 -0.008 0.000 0.974 512 N HN 0.159 nan 8.380 nan 0.000 0.482 513 A N 0.106 122.921 122.820 -0.008 0.000 2.332 513 A HA 0.381 4.702 4.320 0.002 0.000 0.258 513 A C -0.147 177.440 177.584 0.005 0.000 1.087 513 A CA -0.297 51.741 52.037 0.002 0.000 0.802 513 A CB 0.200 19.193 19.000 -0.011 0.000 1.042 513 A HN 0.239 nan 8.150 nan 0.000 0.489 514 N N 1.488 120.196 118.700 0.014 0.000 2.546 514 N HA 0.390 5.131 4.740 0.002 0.000 0.238 514 N C -2.867 172.649 175.510 0.010 0.000 0.984 514 N CA -1.477 51.581 53.050 0.013 0.000 0.935 514 N CB 0.928 39.428 38.487 0.021 0.000 1.122 514 N HN 0.263 nan 8.380 nan 0.000 0.510 515 P HA -0.037 nan 4.420 nan 0.000 0.263 515 P C 0.402 177.705 177.300 0.005 0.000 1.175 515 P CA 0.285 63.387 63.100 0.002 0.000 0.761 515 P CB 0.376 32.076 31.700 -0.000 0.000 0.794 516 M N -0.223 119.380 119.600 0.004 0.000 2.818 516 M HA -0.247 4.234 4.480 0.002 0.000 0.194 516 M C 0.278 176.582 176.300 0.008 0.000 0.586 516 M CA 1.407 56.710 55.300 0.005 0.000 0.664 516 M CB -2.200 30.402 32.600 0.004 0.000 2.418 516 M HN 0.518 nan 8.290 nan 0.000 0.517 517 D N -0.546 119.860 120.400 0.011 0.000 2.846 517 D HA 0.226 4.867 4.640 0.002 0.000 0.200 517 D C 0.035 176.348 176.300 0.022 0.000 1.421 517 D CA 1.558 55.568 54.000 0.016 0.000 1.400 517 D CB 0.758 41.569 40.800 0.018 0.000 1.461 517 D HN 0.598 nan 8.370 nan 0.000 0.352 518 C N 0.781 120.097 119.300 0.027 0.000 3.239 518 C HA 0.784 5.245 4.460 0.002 0.000 0.329 518 C C -0.060 174.955 174.990 0.040 0.000 1.252 518 C CA -1.279 57.763 59.018 0.040 0.000 1.323 518 C CB 0.252 28.025 27.740 0.055 0.000 1.663 518 C HN 0.318 nan 8.230 nan 0.000 0.487 519 L N 1.868 123.124 121.223 0.055 0.000 2.567 519 L HA 0.832 5.172 4.340 0.002 0.000 0.238 519 L C 0.703 177.622 176.870 0.081 0.000 1.168 519 L CA 0.013 54.876 54.840 0.039 0.000 0.817 519 L CB 0.997 43.076 42.059 0.034 0.000 1.409 519 L HN 1.121 nan 8.230 nan 0.000 0.502 520 A N -0.246 122.592 122.820 0.030 0.000 2.574 520 A HA 0.706 5.027 4.320 0.002 0.000 0.297 520 A C -1.979 175.587 177.584 -0.029 0.000 1.062 520 A CA -0.369 51.726 52.037 0.096 0.000 0.686 520 A CB 1.106 20.140 19.000 0.055 0.000 1.285 520 A HN 0.446 nan 8.150 nan 0.000 0.403 521 Y N 0.028 120.417 120.300 0.149 0.000 2.499 521 Y HA 0.729 5.279 4.550 0.001 0.000 0.347 521 Y C 0.291 176.274 175.900 0.138 0.000 0.987 521 Y CA -0.506 57.684 58.100 0.149 0.000 1.044 521 Y CB 2.219 40.793 38.460 0.189 0.000 1.245 521 Y HN 0.795 nan 8.280 nan 0.000 0.461 522 R N 2.472 123.128 120.500 0.259 0.000 2.338 522 R HA 0.570 4.911 4.340 0.002 0.000 0.317 522 R C -2.253 174.214 176.300 0.279 0.000 0.968 522 R CA -0.411 55.808 56.100 0.198 0.000 0.849 522 R CB 0.464 30.831 30.300 0.113 0.000 1.128 522 R HN 0.538 nan 8.270 nan 0.000 0.448 523 F N 4.604 124.597 119.950 0.071 0.000 2.716 523 F HA 0.411 4.939 4.527 0.001 0.000 0.354 523 F C -1.282 174.560 175.800 0.071 0.000 1.168 523 F CA -1.141 56.875 58.000 0.027 0.000 1.045 523 F CB 1.084 40.055 39.000 -0.048 0.000 1.311 523 F HN 0.577 nan 8.300 nan 0.000 0.477 524 D N 5.939 126.137 120.400 -0.338 0.000 2.253 524 D HA 0.520 5.161 4.640 0.002 0.000 0.249 524 D C -0.188 175.773 176.300 -0.566 0.000 1.049 524 D CA 0.141 53.961 54.000 -0.301 0.000 0.929 524 D CB 2.265 42.974 40.800 -0.151 0.000 1.176 524 D HN 0.404 nan 8.370 nan 0.000 0.437 525 I N 0.646 121.008 120.570 -0.347 0.000 2.533 525 I HA 0.250 4.421 4.170 0.002 0.000 0.290 525 I C -0.707 175.326 176.117 -0.140 0.000 1.056 525 I CA -0.989 60.123 61.300 -0.312 0.000 1.057 525 I CB 2.257 40.097 38.000 -0.267 0.000 1.240 525 I HN -0.101 nan 8.210 nan 0.000 0.423 526 V N 6.638 126.493 119.914 -0.097 0.000 2.384 526 V HA 0.478 4.599 4.120 0.002 0.000 0.287 526 V C 0.130 176.226 176.094 0.003 0.000 1.020 526 V CA -0.522 61.752 62.300 -0.043 0.000 0.850 526 V CB 1.583 33.377 31.823 -0.049 0.000 0.987 526 V HN 0.495 nan 8.190 nan 0.000 0.436 527 L N 3.615 124.851 121.223 0.021 0.000 2.365 527 L HA 0.614 4.955 4.340 0.002 0.000 0.267 527 L C 0.723 177.632 176.870 0.065 0.000 1.033 527 L CA -1.023 53.849 54.840 0.054 0.000 0.802 527 L CB 1.006 43.102 42.059 0.062 0.000 1.267 527 L HN 0.526 nan 8.230 nan 0.000 0.457 528 R N 0.192 120.748 120.500 0.093 0.000 2.640 528 R HA 0.110 4.451 4.340 0.002 0.000 0.270 528 R C 0.223 176.638 176.300 0.192 0.000 1.024 528 R CA -0.034 56.141 56.100 0.124 0.000 1.085 528 R CB 0.175 30.570 30.300 0.158 0.000 0.963 528 R HN 0.804 nan 8.270 nan 0.000 0.426 529 G N 1.606 110.448 108.800 0.070 0.000 2.398 529 G HA2 -0.008 3.953 3.960 0.002 0.000 0.246 529 G HA3 -0.008 3.953 3.960 0.002 0.000 0.246 529 G C -0.624 174.435 174.900 0.265 0.000 1.289 529 G CA -0.301 44.826 45.100 0.046 0.000 0.869 529 G HN 0.554 nan 8.290 nan 0.000 0.543 530 Q N 1.116 121.094 119.800 0.296 0.000 2.322 530 Q HA 0.545 4.886 4.340 0.002 0.000 0.265 530 Q C 0.082 176.018 176.000 -0.105 0.000 0.985 530 Q CA -0.917 54.808 55.803 -0.129 0.000 0.849 530 Q CB 1.107 29.753 28.738 -0.153 0.000 1.274 530 Q HN 0.774 nan 8.270 nan 0.000 0.449 531 R N 0.288 120.636 120.500 -0.252 0.000 2.867 531 R HA 0.770 5.111 4.340 0.002 0.000 0.268 531 R C -1.140 174.990 176.300 -0.284 0.000 1.014 531 R CA -0.805 55.137 56.100 -0.263 0.000 0.946 531 R CB 0.843 31.032 30.300 -0.186 0.000 1.208 531 R HN 0.404 nan 8.270 nan 0.000 0.477 532 K N 0.439 120.694 120.400 -0.241 0.000 2.107 532 K HA 0.308 4.629 4.320 0.002 0.000 0.251 532 K C 0.299 176.735 176.600 -0.273 0.000 1.012 532 K CA -0.045 56.114 56.287 -0.214 0.000 0.920 532 K CB 0.279 32.685 32.500 -0.156 0.000 1.033 532 K HN 0.800 nan 8.250 nan 0.000 0.478 533 T N -0.558 113.859 114.554 -0.227 0.000 2.860 533 T HA 0.488 4.839 4.350 0.002 0.000 0.299 533 T C 0.016 174.586 174.700 -0.216 0.000 1.045 533 T CA 0.335 62.288 62.100 -0.245 0.000 1.071 533 T CB 0.079 68.868 68.868 -0.132 0.000 0.985 533 T HN 1.221 nan 8.240 nan 0.000 0.537 534 H N -1.543 117.474 119.070 -0.089 0.000 3.123 534 H HA 0.404 4.961 4.556 0.001 0.000 0.346 534 H C -0.547 174.756 175.328 -0.040 0.000 1.138 534 H CA -2.402 53.519 56.048 -0.212 0.000 1.273 534 H CB -0.523 29.110 29.762 -0.216 0.000 1.926 534 H HN 0.578 nan 8.280 nan 0.000 0.524 535 F N -0.502 119.546 119.950 0.164 0.000 3.056 535 F HA -0.263 4.265 4.527 0.001 0.000 0.266 535 F C 0.564 176.412 175.800 0.079 0.000 0.957 535 F CA 1.254 59.305 58.000 0.084 0.000 0.894 535 F CB -1.579 37.447 39.000 0.042 0.000 0.832 535 F HN 0.717 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.293 120.200 0.154 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.732 29.700 0.053 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440