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 3pcm_1_M 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 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.507 122.311 122.820 -0.003 0.000 2.462 302 A HA 0.576 4.897 4.320 0.002 0.000 0.243 302 A C 0.385 177.975 177.584 0.009 0.000 1.076 302 A CA 0.999 53.038 52.037 0.003 0.000 0.773 302 A CB -0.407 18.594 19.000 0.001 0.000 1.010 302 A HN 0.993 nan 8.150 nan 0.000 0.493 303 Q N 0.841 120.649 119.800 0.015 0.000 2.397 303 Q HA 0.516 4.857 4.340 0.002 0.000 0.275 303 Q C -0.848 175.166 176.000 0.023 0.000 1.090 303 Q CA -0.258 55.554 55.803 0.014 0.000 0.809 303 Q CB 1.223 29.965 28.738 0.006 0.000 1.362 303 Q HN 0.888 nan 8.270 nan 0.000 0.431 304 D N 0.678 121.091 120.400 0.022 0.000 2.508 304 D HA 0.127 4.768 4.640 0.002 0.000 0.224 304 D C 0.341 176.647 176.300 0.009 0.000 1.171 304 D CA 0.346 54.364 54.000 0.029 0.000 1.006 304 D CB 0.167 40.985 40.800 0.030 0.000 1.073 304 D HN 0.600 nan 8.370 nan 0.000 0.513 305 N N 0.304 119.004 118.700 0.001 0.000 2.348 305 N HA 0.065 4.806 4.740 0.002 0.000 0.183 305 N C -0.037 175.434 175.510 -0.066 0.000 1.094 305 N CA -0.309 52.723 53.050 -0.030 0.000 0.885 305 N CB 0.480 38.949 38.487 -0.030 0.000 1.065 305 N HN -0.001 nan 8.380 nan 0.000 0.472 306 S N 0.052 115.713 115.700 -0.065 0.000 2.681 306 S HA 0.601 5.072 4.470 0.002 0.000 0.299 306 S C -0.477 174.031 174.600 -0.152 0.000 1.113 306 S CA -0.736 57.358 58.200 -0.177 0.000 1.013 306 S CB 1.549 64.585 63.200 -0.273 0.000 1.076 306 S HN 0.066 nan 8.310 nan 0.000 0.534 307 R N 0.568 120.883 120.500 -0.309 0.000 2.744 307 R HA 0.540 4.881 4.340 0.002 0.000 0.279 307 R C -1.792 174.271 176.300 -0.395 0.000 0.977 307 R CA -0.500 55.501 56.100 -0.165 0.000 0.906 307 R CB 1.173 31.410 30.300 -0.106 0.000 1.197 307 R HN 0.536 nan 8.270 nan 0.000 0.463 308 F N 0.307 120.275 119.950 0.030 0.000 2.520 308 F HA 0.339 4.867 4.527 0.002 0.000 0.322 308 F C 0.578 176.403 175.800 0.043 0.000 1.103 308 F CA -0.988 57.040 58.000 0.046 0.000 0.926 308 F CB 1.665 40.689 39.000 0.040 0.000 1.154 308 F HN 0.024 nan 8.300 nan 0.000 0.453 309 V N 4.636 124.662 119.914 0.185 0.000 2.814 309 V HA -0.112 4.010 4.120 0.002 0.000 0.307 309 V C 0.586 176.747 176.094 0.112 0.000 1.089 309 V CA -0.086 62.273 62.300 0.099 0.000 1.212 309 V CB -0.173 31.653 31.823 0.005 0.000 0.912 309 V HN 0.338 nan 8.190 nan 0.000 0.497 310 I N 4.685 125.302 120.570 0.078 0.000 2.588 310 I HA 0.185 4.357 4.170 0.002 0.000 0.283 310 I C 0.964 177.123 176.117 0.069 0.000 1.119 310 I CA 0.226 61.571 61.300 0.074 0.000 1.419 310 I CB 0.046 38.083 38.000 0.060 0.000 1.394 310 I HN 0.636 nan 8.210 nan 0.000 0.562 311 R N 3.269 123.819 120.500 0.084 0.000 2.543 311 R HA 0.049 4.390 4.340 0.002 0.000 0.277 311 R C -0.210 176.171 176.300 0.135 0.000 1.074 311 R CA -0.356 55.817 56.100 0.122 0.000 1.076 311 R CB 0.447 30.806 30.300 0.100 0.000 0.993 311 R HN 0.466 nan 8.270 nan 0.000 0.459 312 D N 2.216 122.732 120.400 0.193 0.000 2.428 312 D HA 0.080 4.722 4.640 0.002 0.000 0.221 312 D C 0.335 176.825 176.300 0.317 0.000 1.123 312 D CA -0.227 53.885 54.000 0.186 0.000 0.869 312 D CB 0.690 41.555 40.800 0.108 0.000 1.032 312 D HN 0.340 nan 8.370 nan 0.000 0.506 313 R N 2.547 123.180 120.500 0.221 0.000 2.323 313 R HA 0.113 4.455 4.340 0.002 0.000 0.198 313 R C 0.812 177.226 176.300 0.191 0.000 0.988 313 R CA 0.135 56.359 56.100 0.207 0.000 1.041 313 R CB 0.306 30.674 30.300 0.114 0.000 0.926 313 R HN 0.308 nan 8.270 nan 0.000 0.476 314 N N -0.674 118.146 118.700 0.199 0.000 2.282 314 N HA -0.076 4.666 4.740 0.002 0.000 0.185 314 N C 0.772 176.411 175.510 0.215 0.000 1.099 314 N CA 0.334 53.484 53.050 0.166 0.000 0.878 314 N CB 0.257 38.823 38.487 0.132 0.000 0.993 314 N HN 0.378 nan 8.380 nan 0.000 0.481 315 W N 1.791 123.114 121.300 0.038 0.000 2.480 315 W HA 0.023 4.683 4.660 0.000 0.000 0.299 315 W C 0.352 176.839 176.519 -0.053 0.000 1.187 315 W CA 0.723 58.047 57.345 -0.034 0.000 1.347 315 W CB -0.151 29.256 29.460 -0.088 0.000 1.121 315 W HN -0.014 nan 8.180 nan 0.000 0.533 316 H N 1.379 120.533 119.070 0.140 0.000 2.603 316 H HA 0.118 4.676 4.556 0.003 0.000 0.370 316 H C -1.755 173.574 175.328 0.001 0.000 1.225 316 H CA -0.864 55.206 56.048 0.036 0.000 1.410 316 H CB 0.076 29.897 29.762 0.098 0.000 1.495 316 H HN -0.142 nan 8.280 nan 0.000 0.602 317 P HA 0.013 nan 4.420 nan 0.000 0.269 317 P C 0.064 177.425 177.300 0.102 0.000 1.215 317 P CA -0.206 62.941 63.100 0.079 0.000 0.780 317 P CB 1.157 32.903 31.700 0.078 0.000 0.898 318 K N 1.000 121.448 120.400 0.079 0.000 2.102 318 K HA 0.348 4.669 4.320 0.002 0.000 0.244 318 K C 1.491 178.134 176.600 0.072 0.000 1.021 318 K CA -0.437 55.893 56.287 0.072 0.000 0.913 318 K CB 0.537 33.072 32.500 0.059 0.000 1.062 318 K HN 0.414 nan 8.250 nan 0.000 0.485 319 A N 1.023 123.877 122.820 0.055 0.000 1.855 319 A HA -0.095 4.226 4.320 0.002 0.000 0.215 319 A C 0.792 178.401 177.584 0.041 0.000 1.191 319 A CA 1.089 53.153 52.037 0.046 0.000 0.613 319 A CB -0.199 18.819 19.000 0.029 0.000 0.829 319 A HN 0.421 nan 8.150 nan 0.000 0.442 320 L N 1.747 122.991 121.223 0.035 0.000 2.255 320 L HA 0.472 4.814 4.340 0.002 0.000 0.289 320 L C -0.225 176.671 176.870 0.044 0.000 1.046 320 L CA 0.645 55.501 54.840 0.027 0.000 0.816 320 L CB 1.027 43.095 42.059 0.016 0.000 1.197 320 L HN 0.252 nan 8.230 nan 0.000 0.427 321 T N 2.596 117.186 114.554 0.059 0.000 3.209 321 T HA 0.378 4.730 4.350 0.002 0.000 0.366 321 T C -2.007 172.748 174.700 0.091 0.000 1.293 321 T CA -1.415 60.738 62.100 0.088 0.000 1.417 321 T CB 0.868 69.818 68.868 0.137 0.000 1.013 321 T HN 0.377 nan 8.240 nan 0.000 0.572 322 P HA -0.150 nan 4.420 nan 0.000 0.218 322 P C 0.980 178.313 177.300 0.054 0.000 1.147 322 P CA 1.174 64.296 63.100 0.036 0.000 0.827 322 P CB 0.140 31.851 31.700 0.018 0.000 0.778 323 D N -2.543 117.907 120.400 0.084 0.000 2.269 323 D HA -0.126 4.515 4.640 0.002 0.000 0.208 323 D C 0.529 176.928 176.300 0.164 0.000 0.963 323 D CA 0.811 54.863 54.000 0.086 0.000 0.864 323 D CB -0.499 40.341 40.800 0.066 0.000 0.936 323 D HN 0.233 nan 8.370 nan 0.000 0.505 324 Y N 2.563 122.900 120.300 0.061 0.000 2.802 324 Y HA 0.185 4.737 4.550 0.002 0.000 0.330 324 Y C 1.072 177.023 175.900 0.086 0.000 1.193 324 Y CA -1.170 57.009 58.100 0.131 0.000 1.427 324 Y CB -0.399 38.155 38.460 0.157 0.000 1.357 324 Y HN -0.257 nan 8.280 nan 0.000 0.501 325 K N 1.125 121.566 120.400 0.068 0.000 2.077 325 K HA -0.227 4.094 4.320 0.002 0.000 0.213 325 K C 1.668 178.176 176.600 -0.153 0.000 1.051 325 K CA 2.417 58.675 56.287 -0.048 0.000 0.929 325 K CB -0.144 32.334 32.500 -0.038 0.000 0.715 325 K HN 0.497 nan 8.250 nan 0.000 0.451 326 T N 0.670 115.064 114.554 -0.265 0.000 2.929 326 T HA -0.138 4.213 4.350 0.002 0.000 0.271 326 T C 2.015 176.512 174.700 -0.338 0.000 1.085 326 T CA 1.526 63.456 62.100 -0.283 0.000 1.125 326 T CB -0.264 68.458 68.868 -0.244 0.000 0.874 326 T HN 0.449 nan 8.240 nan 0.000 0.494 327 S N 1.168 116.582 115.700 -0.477 0.000 2.423 327 S HA -0.019 4.453 4.470 0.002 0.000 0.231 327 S C 2.024 176.546 174.600 -0.130 0.000 1.014 327 S CA 0.453 58.482 58.200 -0.285 0.000 0.965 327 S CB -0.679 62.385 63.200 -0.226 0.000 0.785 327 S HN 0.528 nan 8.310 nan 0.000 0.495 328 I N 1.966 122.470 120.570 -0.111 0.000 2.127 328 I HA -0.192 3.979 4.170 0.002 0.000 0.241 328 I C 2.955 179.043 176.117 -0.049 0.000 1.075 328 I CA 1.642 62.906 61.300 -0.060 0.000 1.334 328 I CB -0.602 37.367 38.000 -0.052 0.000 1.040 328 I HN 0.505 nan 8.210 nan 0.000 0.405 329 A N 0.135 122.920 122.820 -0.057 0.000 2.178 329 A HA 0.052 4.374 4.320 0.002 0.000 0.211 329 A C 1.790 179.350 177.584 -0.041 0.000 1.157 329 A CA 0.337 52.348 52.037 -0.042 0.000 0.780 329 A CB -0.170 18.807 19.000 -0.039 0.000 0.828 329 A HN 0.349 nan 8.150 nan 0.000 0.476 330 R N 0.592 121.059 120.500 -0.055 0.000 2.696 330 R HA 0.184 4.526 4.340 0.002 0.000 0.355 330 R C -0.582 175.699 176.300 -0.032 0.000 1.138 330 R CA 0.389 56.463 56.100 -0.044 0.000 1.059 330 R CB 0.343 30.610 30.300 -0.053 0.000 1.380 330 R HN 0.455 nan 8.270 nan 0.000 0.578 331 S N 0.055 115.740 115.700 -0.025 0.000 2.521 331 S HA 0.584 5.056 4.470 0.002 0.000 0.295 331 S C -2.609 171.988 174.600 -0.006 0.000 1.098 331 S CA -1.776 56.418 58.200 -0.011 0.000 0.999 331 S CB 2.168 65.363 63.200 -0.009 0.000 1.034 331 S HN -0.118 nan 8.310 nan 0.000 0.483 332 P HA 0.379 nan 4.420 nan 0.000 0.271 332 P C 0.300 177.602 177.300 0.003 0.000 1.218 332 P CA -0.613 62.488 63.100 0.002 0.000 0.780 332 P CB 0.540 32.243 31.700 0.004 0.000 0.901 333 R N 0.186 120.688 120.500 0.003 0.000 2.265 333 R HA 0.123 4.464 4.340 0.002 0.000 0.194 333 R C 0.552 176.855 176.300 0.006 0.000 0.931 333 R CA 0.515 56.618 56.100 0.004 0.000 1.032 333 R CB 0.150 30.451 30.300 0.002 0.000 0.980 333 R HN 0.581 nan 8.270 nan 0.000 0.497 334 Q N 0.238 120.042 119.800 0.006 0.000 2.227 334 Q HA 0.448 4.790 4.340 0.002 0.000 0.245 334 Q C -0.340 175.666 176.000 0.010 0.000 0.926 334 Q CA -0.415 55.392 55.803 0.008 0.000 0.895 334 Q CB 1.373 30.115 28.738 0.007 0.000 1.230 334 Q HN 0.038 nan 8.270 nan 0.000 0.450 335 A N 1.963 124.790 122.820 0.011 0.000 2.407 335 A HA 0.362 4.684 4.320 0.002 0.000 0.248 335 A C 0.055 177.647 177.584 0.013 0.000 1.082 335 A CA -0.400 51.645 52.037 0.014 0.000 0.785 335 A CB 0.062 19.071 19.000 0.015 0.000 1.020 335 A HN 0.656 nan 8.150 nan 0.000 0.489 336 L N 1.618 122.850 121.223 0.015 0.000 2.439 336 L HA 0.247 4.588 4.340 0.002 0.000 0.269 336 L C -0.167 176.712 176.870 0.015 0.000 1.179 336 L CA -0.536 54.312 54.840 0.013 0.000 0.828 336 L CB 0.581 42.648 42.059 0.014 0.000 1.106 336 L HN 0.391 nan 8.230 nan 0.000 0.467 337 V N 1.813 121.735 119.914 0.013 0.000 2.383 337 V HA 0.162 4.284 4.120 0.002 0.000 0.275 337 V C 0.297 176.401 176.094 0.017 0.000 1.036 337 V CA -0.365 61.944 62.300 0.015 0.000 0.889 337 V CB 1.298 33.129 31.823 0.013 0.000 0.985 337 V HN 0.821 nan 8.190 nan 0.000 0.459 338 S N 6.518 122.230 115.700 0.020 0.000 2.565 338 S HA 0.699 5.171 4.470 0.002 0.000 0.274 338 S C -0.155 174.459 174.600 0.023 0.000 1.309 338 S CA -0.377 57.837 58.200 0.023 0.000 1.043 338 S CB 0.709 63.925 63.200 0.027 0.000 0.939 338 S HN 0.712 nan 8.310 nan 0.000 0.504 339 I N -0.467 120.118 120.570 0.026 0.000 2.686 339 I HA 0.621 4.793 4.170 0.002 0.000 0.295 339 I C -2.657 173.480 176.117 0.034 0.000 1.114 339 I CA -2.583 58.733 61.300 0.027 0.000 1.038 339 I CB 1.660 39.673 38.000 0.023 0.000 1.238 339 I HN 0.357 nan 8.210 nan 0.000 0.420 340 P HA 0.176 nan 4.420 nan 0.000 0.269 340 P C -1.029 176.299 177.300 0.047 0.000 1.215 340 P CA -0.086 63.040 63.100 0.043 0.000 0.780 340 P CB 0.707 32.431 31.700 0.040 0.000 0.898 341 Q N 0.560 120.396 119.800 0.060 0.000 2.332 341 Q HA 0.368 4.709 4.340 0.002 0.000 0.263 341 Q C 0.409 176.446 176.000 0.061 0.000 0.979 341 Q CA 0.060 55.907 55.803 0.073 0.000 0.885 341 Q CB 0.721 29.525 28.738 0.110 0.000 1.218 341 Q HN 0.654 nan 8.270 nan 0.000 0.405 342 S N 1.106 116.840 115.700 0.057 0.000 2.732 342 S HA 0.379 4.850 4.470 0.002 0.000 0.293 342 S C 0.593 175.222 174.600 0.049 0.000 1.159 342 S CA -0.934 57.293 58.200 0.045 0.000 0.847 342 S CB 0.532 63.752 63.200 0.033 0.000 1.169 342 S HN 0.768 nan 8.310 nan 0.000 0.501 343 I N 1.266 121.860 120.570 0.039 0.000 2.423 343 I HA -0.162 4.009 4.170 0.002 0.000 0.254 343 I C 1.986 178.122 176.117 0.032 0.000 1.151 343 I CA 1.433 62.756 61.300 0.038 0.000 1.421 343 I CB -0.399 37.616 38.000 0.026 0.000 1.079 343 I HN 0.759 nan 8.210 nan 0.000 0.431 344 S N 0.755 116.470 115.700 0.025 0.000 2.359 344 S HA -0.215 4.257 4.470 0.002 0.000 0.224 344 S C 1.643 176.250 174.600 0.012 0.000 1.035 344 S CA 1.817 60.027 58.200 0.016 0.000 1.018 344 S CB -0.159 63.049 63.200 0.013 0.000 0.876 344 S HN 0.522 nan 8.310 nan 0.000 0.448 345 E N 0.210 120.421 120.200 0.020 0.000 2.340 345 E HA 0.027 4.378 4.350 0.002 0.000 0.194 345 E C 2.045 178.648 176.600 0.006 0.000 0.996 345 E CA 1.008 57.413 56.400 0.007 0.000 0.869 345 E CB -0.215 29.497 29.700 0.020 0.000 0.835 345 E HN 0.638 nan 8.360 nan 0.000 0.493 346 T N -1.965 112.633 114.554 0.074 0.000 3.107 346 T HA 0.094 4.445 4.350 0.002 0.000 0.249 346 T C 0.848 175.638 174.700 0.151 0.000 1.096 346 T CA 0.269 62.481 62.100 0.187 0.000 1.012 346 T CB -0.332 68.695 68.868 0.266 0.000 0.977 346 T HN 0.131 nan 8.240 nan 0.000 0.527 347 T N -2.035 112.552 114.554 0.055 0.000 2.905 347 T HA 0.820 5.171 4.350 0.002 0.000 0.283 347 T C 0.050 174.745 174.700 -0.008 0.000 1.031 347 T CA -0.441 61.681 62.100 0.036 0.000 1.002 347 T CB 1.853 70.736 68.868 0.024 0.000 1.200 347 T HN 0.630 nan 8.240 nan 0.000 0.560 348 G N 0.245 109.034 108.800 -0.017 0.000 2.356 348 G HA2 0.578 4.539 3.960 0.002 0.000 0.294 348 G HA3 0.578 4.539 3.960 0.002 0.000 0.294 348 G C -3.215 171.636 174.900 -0.082 0.000 1.423 348 G CA -1.011 44.069 45.100 -0.034 0.000 0.806 348 G HN 0.796 nan 8.290 nan 0.000 0.527 349 P HA 0.285 nan 4.420 nan 0.000 0.274 349 P C -1.027 175.986 177.300 -0.479 0.000 1.231 349 P CA -0.478 62.384 63.100 -0.396 0.000 0.790 349 P CB 1.135 32.452 31.700 -0.638 0.000 0.951 350 N N 1.485 119.859 118.700 -0.543 0.000 2.407 350 N HA 0.201 4.942 4.740 0.002 0.000 0.277 350 N C -0.821 174.391 175.510 -0.497 0.000 0.995 350 N CA -0.494 52.345 53.050 -0.351 0.000 0.903 350 N CB 0.499 38.883 38.487 -0.171 0.000 1.218 350 N HN 0.147 nan 8.380 nan 0.000 0.487 351 F N 1.456 121.410 119.950 0.007 0.000 2.668 351 F HA 0.244 4.773 4.527 0.002 0.000 0.297 351 F C 2.014 177.826 175.800 0.021 0.000 1.124 351 F CA -0.319 57.696 58.000 0.024 0.000 1.353 351 F CB 0.209 39.264 39.000 0.092 0.000 0.992 351 F HN 0.411 nan 8.300 nan 0.000 0.524 352 S N -0.663 115.024 115.700 -0.023 0.000 2.387 352 S HA -0.247 4.224 4.470 0.002 0.000 0.230 352 S C 1.293 175.803 174.600 -0.151 0.000 1.035 352 S CA 1.615 59.729 58.200 -0.143 0.000 1.014 352 S CB -0.523 62.448 63.200 -0.380 0.000 0.836 352 S HN 0.600 nan 8.310 nan 0.000 0.466 353 H N -0.464 118.668 119.070 0.105 0.000 2.524 353 H HA 0.354 4.912 4.556 0.003 0.000 0.280 353 H C 0.004 175.347 175.328 0.025 0.000 1.018 353 H CA -0.648 55.437 56.048 0.061 0.000 1.165 353 H CB 0.064 29.840 29.762 0.024 0.000 1.411 353 H HN 0.155 nan 8.280 nan 0.000 0.569 354 L N 1.540 122.802 121.223 0.065 0.000 2.426 354 L HA 0.234 4.576 4.340 0.002 0.000 0.271 354 L C 0.878 177.586 176.870 -0.271 0.000 1.169 354 L CA 0.029 54.764 54.840 -0.175 0.000 0.836 354 L CB 0.697 42.548 42.059 -0.347 0.000 1.112 354 L HN 0.166 nan 8.230 nan 0.000 0.465 355 G N 4.776 113.437 108.800 -0.231 0.000 2.546 355 G HA2 0.336 4.297 3.960 0.002 0.000 0.320 355 G HA3 0.336 4.297 3.960 0.002 0.000 0.320 355 G C -0.713 174.090 174.900 -0.163 0.000 0.984 355 G CA -0.376 44.660 45.100 -0.106 0.000 1.183 355 G HN 0.404 nan 8.290 nan 0.000 0.443 356 F N 1.792 121.760 119.950 0.031 0.000 2.412 356 F HA 0.444 4.972 4.527 0.003 0.000 0.348 356 F C 1.369 177.174 175.800 0.008 0.000 1.102 356 F CA -0.218 57.794 58.000 0.021 0.000 1.196 356 F CB 1.379 40.383 39.000 0.007 0.000 1.144 356 F HN 0.490 nan 8.300 nan 0.000 0.541 357 G N 1.111 110.032 108.800 0.203 0.000 2.636 357 G HA2 0.345 4.307 3.960 0.002 0.000 0.246 357 G HA3 0.345 4.307 3.960 0.002 0.000 0.246 357 G C 0.799 175.746 174.900 0.077 0.000 1.216 357 G CA -0.107 45.058 45.100 0.108 0.000 0.854 357 G HN 0.916 nan 8.290 nan 0.000 0.572 358 A N 0.089 122.871 122.820 -0.062 0.000 2.019 358 A HA -0.024 4.297 4.320 0.002 0.000 0.219 358 A C 1.417 178.852 177.584 -0.248 0.000 1.164 358 A CA 1.153 53.052 52.037 -0.230 0.000 0.644 358 A CB -0.240 18.496 19.000 -0.440 0.000 0.805 358 A HN 0.652 nan 8.150 nan 0.000 0.449 359 H N -0.852 118.342 119.070 0.208 0.000 2.467 359 H HA 0.153 4.711 4.556 0.002 0.000 0.275 359 H C 0.085 175.567 175.328 0.256 0.000 1.131 359 H CA -0.305 55.870 56.048 0.211 0.000 0.989 359 H CB 0.102 29.924 29.762 0.101 0.000 1.696 359 H HN 0.381 nan 8.280 nan 0.000 0.574 360 D N 0.380 121.027 120.400 0.410 0.000 2.149 360 D HA -0.147 4.494 4.640 0.002 0.000 0.198 360 D C 1.773 178.329 176.300 0.426 0.000 0.990 360 D CA 1.383 55.602 54.000 0.365 0.000 0.839 360 D CB -0.074 40.943 40.800 0.361 0.000 0.948 360 D HN 0.770 nan 8.370 nan 0.000 0.460 361 H N -2.349 116.850 119.070 0.216 0.000 2.529 361 H HA 0.263 4.820 4.556 0.002 0.000 0.277 361 H C -0.345 175.186 175.328 0.339 0.000 1.004 361 H CA -0.356 55.873 56.048 0.301 0.000 1.167 361 H CB 0.328 30.048 29.762 -0.070 0.000 1.445 361 H HN -0.201 nan 8.280 nan 0.000 0.554 362 D N 1.161 121.491 120.400 -0.116 0.000 2.446 362 D HA 0.082 4.724 4.640 0.002 0.000 0.251 362 D C 0.390 176.716 176.300 0.044 0.000 1.137 362 D CA -0.625 53.305 54.000 -0.116 0.000 0.890 362 D CB 1.160 41.805 40.800 -0.258 0.000 1.071 362 D HN 0.197 nan 8.370 nan 0.000 0.528 363 L N 3.201 124.481 121.223 0.094 0.000 2.549 363 L HA -0.028 4.314 4.340 0.002 0.000 0.229 363 L C 1.955 178.912 176.870 0.145 0.000 1.158 363 L CA 0.573 55.459 54.840 0.077 0.000 0.842 363 L CB -0.302 41.807 42.059 0.083 0.000 0.952 363 L HN 0.432 nan 8.230 nan 0.000 0.452 364 L N -1.494 119.804 121.223 0.126 0.000 2.209 364 L HA -0.014 4.327 4.340 0.002 0.000 0.207 364 L C 1.905 178.812 176.870 0.062 0.000 1.094 364 L CA 1.550 56.462 54.840 0.120 0.000 0.790 364 L CB -0.249 41.852 42.059 0.070 0.000 0.932 364 L HN 0.195 nan 8.230 nan 0.000 0.447 365 L N -0.886 120.331 121.223 -0.009 0.000 2.672 365 L HA 0.136 4.478 4.340 0.002 0.000 0.236 365 L C 1.252 178.099 176.870 -0.038 0.000 1.092 365 L CA 0.125 54.907 54.840 -0.096 0.000 0.887 365 L CB -0.270 41.575 42.059 -0.357 0.000 1.168 365 L HN 0.318 nan 8.230 nan 0.000 0.502 366 N N 0.304 119.036 118.700 0.054 0.000 2.515 366 N HA -0.089 4.652 4.740 0.002 0.000 0.191 366 N C 0.048 175.639 175.510 0.134 0.000 1.182 366 N CA 0.170 53.293 53.050 0.122 0.000 0.879 366 N CB -0.105 38.483 38.487 0.169 0.000 0.984 366 N HN 0.195 nan 8.380 nan 0.000 0.453 372 L N 1.611 122.864 121.223 0.050 0.000 2.322 372 L HA 0.691 5.033 4.340 0.002 0.000 0.279 372 L C -1.917 174.991 176.870 0.063 0.000 1.036 372 L CA -2.230 52.642 54.840 0.054 0.000 0.807 372 L CB 1.436 43.513 42.059 0.030 0.000 1.226 372 L HN 0.314 nan 8.230 nan 0.000 0.433 373 P HA 0.227 nan 4.420 nan 0.000 0.270 373 P C -0.683 176.604 177.300 -0.022 0.000 1.223 373 P CA -0.029 63.105 63.100 0.057 0.000 0.785 373 P CB 0.485 32.240 31.700 0.093 0.000 0.923 374 I N 1.200 121.732 120.570 -0.063 0.000 2.315 374 I HA 0.625 4.797 4.170 0.002 0.000 0.291 374 I C 0.881 176.914 176.117 -0.139 0.000 1.006 374 I CA 0.516 61.769 61.300 -0.077 0.000 1.265 374 I CB 0.692 38.657 38.000 -0.059 0.000 1.387 374 I HN 0.543 nan 8.210 nan 0.000 0.475 375 G N 4.576 113.302 108.800 -0.122 0.000 2.336 375 G HA2 0.074 4.035 3.960 0.002 0.000 0.300 375 G HA3 0.074 4.035 3.960 0.002 0.000 0.300 375 G C -1.502 173.328 174.900 -0.116 0.000 1.375 375 G CA -0.990 44.016 45.100 -0.156 0.000 0.885 375 G HN 0.515 nan 8.290 nan 0.000 0.599 376 E N 0.766 120.892 120.200 -0.124 0.000 2.265 376 E HA 0.262 4.614 4.350 0.002 0.000 0.272 376 E C 0.280 176.844 176.600 -0.061 0.000 1.067 376 E CA -0.011 56.340 56.400 -0.081 0.000 0.900 376 E CB 0.808 30.453 29.700 -0.092 0.000 1.017 376 E HN 0.331 nan 8.360 nan 0.000 0.431 377 R N 3.589 124.075 120.500 -0.022 0.000 2.316 377 R HA 0.314 4.655 4.340 0.002 0.000 0.314 377 R C 0.277 176.607 176.300 0.051 0.000 1.069 377 R CA 0.099 56.205 56.100 0.010 0.000 0.959 377 R CB 0.029 30.339 30.300 0.017 0.000 0.987 377 R HN 0.542 nan 8.270 nan 0.000 0.446 378 I N -0.898 119.723 120.570 0.086 0.000 2.994 378 I HA 0.541 4.712 4.170 0.002 0.000 0.306 378 I C -0.811 175.416 176.117 0.182 0.000 1.195 378 I CA -1.337 60.060 61.300 0.161 0.000 1.001 378 I CB 2.115 40.265 38.000 0.251 0.000 1.244 378 I HN 0.397 nan 8.210 nan 0.000 0.437 379 I N 3.713 124.407 120.570 0.207 0.000 2.377 379 I HA 0.444 4.616 4.170 0.002 0.000 0.293 379 I C -0.735 175.558 176.117 0.293 0.000 0.987 379 I CA -1.017 60.410 61.300 0.212 0.000 1.185 379 I CB 2.016 40.101 38.000 0.142 0.000 1.341 379 I HN 0.296 nan 8.210 nan 0.000 0.455 380 V N 6.201 126.325 119.914 0.350 0.000 2.350 380 V HA 0.757 4.878 4.120 0.002 0.000 0.285 380 V C 0.106 176.440 176.094 0.400 0.000 1.014 380 V CA -0.252 62.306 62.300 0.430 0.000 0.831 380 V CB 1.068 33.193 31.823 0.504 0.000 1.000 380 V HN 0.866 nan 8.190 nan 0.000 0.433 381 A N 3.633 126.564 122.820 0.184 0.000 2.530 381 A HA 1.097 5.419 4.320 0.002 0.000 0.288 381 A C 0.044 177.438 177.584 -0.316 0.000 1.172 381 A CA -0.138 51.783 52.037 -0.192 0.000 0.733 381 A CB 2.183 21.131 19.000 -0.088 0.000 1.320 381 A HN 1.523 nan 8.150 nan 0.000 0.419 382 G N -0.638 107.793 108.800 -0.615 0.000 2.323 382 G HA2 0.494 4.456 3.960 0.002 0.000 0.291 382 G HA3 0.494 4.456 3.960 0.002 0.000 0.291 382 G C -1.589 173.177 174.900 -0.222 0.000 1.278 382 G CA -0.689 44.258 45.100 -0.255 0.000 0.860 382 G HN 0.740 nan 8.290 nan 0.000 0.504 383 R N -1.014 119.404 120.500 -0.137 0.000 2.807 383 R HA 0.686 5.028 4.340 0.002 0.000 0.276 383 R C -1.311 174.938 176.300 -0.085 0.000 0.979 383 R CA -0.663 55.262 56.100 -0.291 0.000 0.928 383 R CB 2.358 32.315 30.300 -0.572 0.000 1.191 383 R HN 0.401 nan 8.270 nan 0.000 0.471 384 V N 4.689 124.560 119.914 -0.072 0.000 2.334 384 V HA 0.371 4.493 4.120 0.002 0.000 0.281 384 V C -0.074 175.985 176.094 -0.058 0.000 1.016 384 V CA -0.593 61.692 62.300 -0.025 0.000 0.832 384 V CB 1.225 33.074 31.823 0.043 0.000 0.999 384 V HN 0.570 nan 8.190 nan 0.000 0.439 385 V N 1.510 121.391 119.914 -0.054 0.000 3.074 385 V HA 0.860 4.982 4.120 0.002 0.000 0.314 385 V C -0.591 175.502 176.094 -0.001 0.000 1.117 385 V CA -0.815 61.465 62.300 -0.033 0.000 1.014 385 V CB 2.288 34.080 31.823 -0.052 0.000 1.057 385 V HN 0.757 nan 8.190 nan 0.000 0.438 386 D N 0.767 121.186 120.400 0.031 0.000 2.478 386 D HA 0.264 4.906 4.640 0.002 0.000 0.263 386 D C 0.765 177.059 176.300 -0.009 0.000 1.153 386 D CA -0.396 53.635 54.000 0.052 0.000 1.038 386 D CB 1.039 41.917 40.800 0.130 0.000 1.120 386 D HN 0.634 nan 8.370 nan 0.000 0.564 387 Q N -1.249 118.500 119.800 -0.084 0.000 2.364 387 Q HA -0.144 4.198 4.340 0.002 0.000 0.209 387 Q C 0.877 176.705 176.000 -0.287 0.000 0.977 387 Q CA 1.150 56.816 55.803 -0.227 0.000 0.885 387 Q CB -0.324 28.216 28.738 -0.330 0.000 0.941 387 Q HN 0.519 nan 8.270 nan 0.000 0.464 388 Y N -0.751 119.533 120.300 -0.027 0.000 2.490 388 Y HA 0.170 4.722 4.550 0.003 0.000 0.281 388 Y C 1.619 177.501 175.900 -0.029 0.000 1.174 388 Y CA 0.548 58.630 58.100 -0.030 0.000 1.295 388 Y CB 0.508 38.948 38.460 -0.033 0.000 1.062 388 Y HN 0.194 nan 8.280 nan 0.000 0.522 389 G N 0.437 109.279 108.800 0.071 0.000 2.157 389 G HA2 -0.303 3.658 3.960 0.002 0.000 0.248 389 G HA3 -0.303 3.658 3.960 0.002 0.000 0.248 389 G C 0.317 175.238 174.900 0.036 0.000 0.979 389 G CA 0.098 45.217 45.100 0.032 0.000 0.650 389 G HN 0.326 nan 8.290 nan 0.000 0.529 390 K N 1.280 121.720 120.400 0.066 0.000 2.276 390 K HA 0.472 4.794 4.320 0.002 0.000 0.283 390 K C -2.281 174.331 176.600 0.020 0.000 1.044 390 K CA -1.733 54.580 56.287 0.043 0.000 0.944 390 K CB 1.248 33.784 32.500 0.061 0.000 1.012 390 K HN 0.060 nan 8.250 nan 0.000 0.472 391 P HA 0.000 nan 4.420 nan 0.000 0.271 391 P C -0.855 176.448 177.300 0.005 0.000 1.218 391 P CA -0.364 62.720 63.100 -0.026 0.000 0.780 391 P CB 0.707 32.381 31.700 -0.043 0.000 0.901 392 V N 4.728 124.645 119.914 0.005 0.000 2.257 392 V HA 0.254 4.375 4.120 0.002 0.000 0.269 392 V C -1.882 174.235 176.094 0.038 0.000 1.040 392 V CA -1.739 60.584 62.300 0.038 0.000 0.813 392 V CB 0.735 32.593 31.823 0.057 0.000 1.065 392 V HN 0.570 nan 8.190 nan 0.000 0.457 393 P HA 0.256 nan 4.420 nan 0.000 0.277 393 P C -0.012 177.321 177.300 0.054 0.000 1.240 393 P CA -0.260 62.866 63.100 0.042 0.000 0.798 393 P CB 0.441 32.163 31.700 0.036 0.000 0.979 394 N N -2.373 116.359 118.700 0.054 0.000 2.710 394 N HA -0.164 4.577 4.740 0.002 0.000 0.249 394 N C -0.099 175.472 175.510 0.102 0.000 1.059 394 N CA 0.768 53.855 53.050 0.063 0.000 0.720 394 N CB -1.617 36.898 38.487 0.046 0.000 0.983 394 N HN 0.467 nan 8.380 nan 0.000 0.544 395 T N 0.096 114.714 114.554 0.108 0.000 2.934 395 T HA 0.540 4.892 4.350 0.002 0.000 0.283 395 T C -0.308 174.486 174.700 0.157 0.000 1.005 395 T CA -0.732 61.458 62.100 0.150 0.000 1.041 395 T CB 0.982 69.923 68.868 0.121 0.000 1.042 395 T HN 0.210 nan 8.240 nan 0.000 0.505 396 L N 4.803 126.143 121.223 0.196 0.000 2.290 396 L HA 0.582 4.924 4.340 0.002 0.000 0.284 396 L C -1.073 175.852 176.870 0.093 0.000 1.078 396 L CA -0.010 54.903 54.840 0.122 0.000 0.815 396 L CB 0.766 42.795 42.059 -0.050 0.000 1.162 396 L HN 0.363 nan 8.230 nan 0.000 0.435 397 V N 4.972 124.951 119.914 0.108 0.000 2.407 397 V HA 0.508 4.629 4.120 0.002 0.000 0.291 397 V C -0.444 175.792 176.094 0.236 0.000 1.018 397 V CA -0.697 61.695 62.300 0.153 0.000 0.842 397 V CB 1.336 33.219 31.823 0.100 0.000 0.996 397 V HN 0.777 nan 8.190 nan 0.000 0.426 398 E N 5.239 125.520 120.200 0.135 0.000 2.238 398 E HA 0.825 5.177 4.350 0.002 0.000 0.267 398 E C -0.790 175.730 176.600 -0.133 0.000 0.887 398 E CA -0.875 55.576 56.400 0.085 0.000 0.769 398 E CB 2.546 32.320 29.700 0.124 0.000 1.187 398 E HN 0.755 nan 8.360 nan 0.000 0.416 399 M N 0.479 119.896 119.600 -0.305 0.000 2.484 399 M HA 0.756 5.237 4.480 0.002 0.000 0.289 399 M C -1.862 174.350 176.300 -0.147 0.000 1.206 399 M CA -0.645 54.262 55.300 -0.654 0.000 0.892 399 M CB 1.307 33.000 32.600 -1.512 0.000 1.712 399 M HN 0.598 nan 8.290 nan 0.000 0.462 400 W N 0.962 122.086 121.300 -0.294 0.000 3.118 400 W HA 0.874 5.536 4.660 0.003 0.000 0.328 400 W C -1.752 174.756 176.519 -0.019 0.000 1.239 400 W CA -0.436 56.830 57.345 -0.131 0.000 1.176 400 W CB 0.919 30.333 29.460 -0.077 0.000 1.433 400 W HN 1.183 nan 8.180 nan 0.000 0.562 401 Q N 1.229 121.092 119.800 0.106 0.000 2.804 401 Q HA 0.734 5.076 4.340 0.002 0.000 0.302 401 Q C -1.402 174.463 176.000 -0.226 0.000 0.885 401 Q CA -1.165 54.589 55.803 -0.082 0.000 0.759 401 Q CB 1.206 29.838 28.738 -0.177 0.000 1.465 401 Q HN 0.970 nan 8.270 nan 0.000 0.432 402 A N 0.991 123.382 122.820 -0.714 0.000 2.246 402 A HA 0.613 4.934 4.320 0.002 0.000 0.291 402 A C -0.219 177.211 177.584 -0.257 0.000 1.103 402 A CA 0.013 51.602 52.037 -0.748 0.000 0.844 402 A CB -0.011 18.416 19.000 -0.955 0.000 1.136 402 A HN 0.810 nan 8.150 nan 0.000 0.500 403 N N -0.852 117.730 118.700 -0.196 0.000 2.418 403 N HA 0.394 5.135 4.740 0.002 0.000 0.283 403 N C 0.898 176.215 175.510 -0.321 0.000 1.267 403 N CA 0.187 53.024 53.050 -0.355 0.000 0.975 403 N CB 0.091 38.444 38.487 -0.224 0.000 1.167 403 N HN 0.635 nan 8.380 nan 0.000 0.581 404 A N -1.189 121.412 122.820 -0.366 0.000 2.032 404 A HA -0.020 4.302 4.320 0.002 0.000 0.221 404 A C 1.789 179.296 177.584 -0.128 0.000 1.165 404 A CA 1.849 53.735 52.037 -0.251 0.000 0.645 404 A CB -1.514 17.338 19.000 -0.246 0.000 0.807 404 A HN 0.833 nan 8.150 nan 0.000 0.453 405 G N -2.523 106.236 108.800 -0.068 0.000 3.088 405 G HA2 0.386 4.347 3.960 0.002 0.000 0.217 405 G HA3 0.386 4.347 3.960 0.002 0.000 0.217 405 G C 1.080 176.093 174.900 0.188 0.000 1.159 405 G CA 0.479 45.605 45.100 0.044 0.000 0.760 405 G HN 1.625 nan 8.290 nan 0.000 0.550 406 G N -0.407 108.462 108.800 0.115 0.000 2.137 406 G HA2 -0.245 3.717 3.960 0.002 0.000 0.237 406 G HA3 -0.245 3.717 3.960 0.002 0.000 0.237 406 G C 0.290 175.423 174.900 0.388 0.000 1.002 406 G CA 0.211 45.446 45.100 0.226 0.000 0.702 406 G HN 0.673 nan 8.290 nan 0.000 0.515 407 R N -0.156 120.485 120.500 0.235 0.000 2.312 407 R HA 0.684 5.025 4.340 0.002 0.000 0.311 407 R C -0.652 175.728 176.300 0.134 0.000 1.004 407 R CA -0.877 55.399 56.100 0.292 0.000 0.902 407 R CB 0.235 30.642 30.300 0.178 0.000 1.073 407 R HN 0.168 nan 8.270 nan 0.000 0.457 408 Y N 2.330 122.742 120.300 0.186 0.000 2.342 408 Y HA 0.381 4.932 4.550 0.002 0.000 0.334 408 Y C 0.729 176.704 175.900 0.124 0.000 1.067 408 Y CA -0.578 57.590 58.100 0.114 0.000 1.128 408 Y CB 1.580 40.067 38.460 0.045 0.000 1.200 408 Y HN 0.413 nan 8.280 nan 0.000 0.464 409 R N 3.851 124.501 120.500 0.250 0.000 3.701 409 R HA 0.105 4.446 4.340 0.002 0.000 0.210 409 R C -1.259 175.141 176.300 0.167 0.000 1.598 409 R CA 0.121 56.300 56.100 0.131 0.000 1.427 409 R CB -0.544 29.741 30.300 -0.024 0.000 1.339 409 R HN 0.650 nan 8.270 nan 0.000 0.720 410 H N 1.685 120.812 119.070 0.095 0.000 2.947 410 H HA 0.133 4.691 4.556 0.003 0.000 0.354 410 H C 0.006 175.364 175.328 0.050 0.000 1.085 410 H CA -0.587 55.488 56.048 0.045 0.000 1.253 410 H CB 1.372 31.136 29.762 0.002 0.000 1.757 410 H HN 0.267 nan 8.280 nan 0.000 0.523 411 K N 2.494 122.906 120.400 0.020 0.000 2.090 411 K HA -0.261 4.060 4.320 0.002 0.000 0.218 411 K C 1.018 177.757 176.600 0.231 0.000 1.055 411 K CA 2.397 58.736 56.287 0.086 0.000 0.941 411 K CB -0.061 32.428 32.500 -0.018 0.000 0.722 411 K HN 0.600 nan 8.250 nan 0.000 0.458 412 N N 0.795 119.761 118.700 0.444 0.000 2.571 412 N HA -0.080 4.661 4.740 0.002 0.000 0.189 412 N C -0.212 175.395 175.510 0.162 0.000 1.154 412 N CA -0.168 53.022 53.050 0.233 0.000 0.907 412 N CB 0.089 38.660 38.487 0.140 0.000 0.977 412 N HN 0.143 nan 8.380 nan 0.000 0.449 413 D N 0.753 121.282 120.400 0.215 0.000 2.396 413 D HA 0.135 4.776 4.640 0.002 0.000 0.225 413 D C 0.453 176.894 176.300 0.235 0.000 1.121 413 D CA -0.367 53.780 54.000 0.246 0.000 0.853 413 D CB 0.532 41.521 40.800 0.314 0.000 1.043 413 D HN -0.128 nan 8.370 nan 0.000 0.500 414 R N 2.934 123.565 120.500 0.218 0.000 2.359 414 R HA 0.020 4.362 4.340 0.002 0.000 0.231 414 R C -0.040 176.376 176.300 0.193 0.000 0.913 414 R CA -0.437 55.763 56.100 0.166 0.000 1.075 414 R CB -0.719 29.652 30.300 0.118 0.000 1.087 414 R HN 0.469 nan 8.270 nan 0.000 0.515 415 Y N 2.722 123.084 120.300 0.103 0.000 2.712 415 Y HA -0.126 4.426 4.550 0.003 0.000 0.333 415 Y C 1.675 177.607 175.900 0.053 0.000 1.225 415 Y CA -0.398 57.725 58.100 0.037 0.000 1.499 415 Y CB 0.735 39.210 38.460 0.026 0.000 1.288 415 Y HN 0.030 nan 8.280 nan 0.000 0.575 416 L N 4.210 125.208 121.223 -0.375 0.000 2.456 416 L HA 0.189 4.531 4.340 0.002 0.000 0.224 416 L C 0.635 177.213 176.870 -0.487 0.000 1.148 416 L CA 0.952 55.581 54.840 -0.352 0.000 0.825 416 L CB -1.086 40.865 42.059 -0.180 0.000 0.937 416 L HN 0.670 nan 8.230 nan 0.000 0.450 417 A N 2.137 124.413 122.820 -0.907 0.000 2.425 417 A HA 0.515 4.836 4.320 0.002 0.000 0.249 417 A C -2.195 175.273 177.584 -0.194 0.000 1.084 417 A CA -1.109 50.643 52.037 -0.475 0.000 0.781 417 A CB -0.458 18.278 19.000 -0.439 0.000 1.019 417 A HN 0.273 nan 8.150 nan 0.000 0.490 418 P HA 0.324 nan 4.420 nan 0.000 0.276 418 P C -0.418 176.880 177.300 -0.003 0.000 1.244 418 P CA -0.293 62.783 63.100 -0.039 0.000 0.801 418 P CB 0.548 32.229 31.700 -0.031 0.000 1.006 419 L N 1.055 122.290 121.223 0.020 0.000 2.453 419 L HA 0.243 4.585 4.340 0.002 0.000 0.261 419 L C 0.916 177.804 176.870 0.030 0.000 1.179 419 L CA -0.051 54.810 54.840 0.037 0.000 0.813 419 L CB 0.194 42.283 42.059 0.049 0.000 1.110 419 L HN 0.355 nan 8.230 nan 0.000 0.466 420 D N 2.371 122.794 120.400 0.037 0.000 2.392 420 D HA 0.214 4.856 4.640 0.002 0.000 0.228 420 D C -1.728 174.626 176.300 0.089 0.000 1.074 420 D CA -2.077 51.953 54.000 0.050 0.000 0.838 420 D CB 1.823 42.642 40.800 0.031 0.000 1.067 420 D HN 0.124 nan 8.370 nan 0.000 0.511 421 P HA -0.142 nan 4.420 nan 0.000 0.217 421 P C 0.062 177.535 177.300 0.289 0.000 1.151 421 P CA 1.221 64.426 63.100 0.175 0.000 0.849 421 P CB 0.241 32.014 31.700 0.122 0.000 0.787 422 N N -2.403 116.444 118.700 0.244 0.000 2.251 422 N HA 0.163 4.904 4.740 0.002 0.000 0.217 422 N C -0.551 175.172 175.510 0.354 0.000 1.124 422 N CA -0.175 53.068 53.050 0.322 0.000 0.843 422 N CB -0.098 38.508 38.487 0.198 0.000 1.024 422 N HN 0.073 nan 8.380 nan 0.000 0.501 423 F N -0.555 119.352 119.950 -0.070 0.000 2.518 423 F HA 0.596 5.125 4.527 0.002 0.000 0.323 423 F C 0.980 176.258 175.800 -0.870 0.000 1.129 423 F CA -0.999 56.829 58.000 -0.285 0.000 0.920 423 F CB 1.470 40.363 39.000 -0.178 0.000 1.160 423 F HN -0.064 nan 8.300 nan 0.000 0.440 424 G N 1.780 109.723 108.800 -1.428 0.000 2.599 424 G HA2 0.380 4.341 3.960 0.002 0.000 0.210 424 G HA3 0.380 4.341 3.960 0.002 0.000 0.210 424 G C 0.917 175.317 174.900 -0.833 0.000 1.177 424 G CA 0.294 44.678 45.100 -1.195 0.000 0.835 424 G HN 1.691 nan 8.290 nan 0.000 0.575 425 G N -1.431 106.747 108.800 -1.037 0.000 2.141 425 G HA2 -0.013 3.948 3.960 0.002 0.000 0.164 425 G HA3 -0.013 3.948 3.960 0.002 0.000 0.164 425 G C -0.252 174.547 174.900 -0.169 0.000 1.009 425 G CA -0.006 44.770 45.100 -0.540 0.000 0.677 425 G HN 1.064 nan 8.290 nan 0.000 0.508 426 V N -0.302 119.517 119.914 -0.158 0.000 2.588 426 V HA 0.947 5.069 4.120 0.002 0.000 0.304 426 V C 0.550 176.632 176.094 -0.019 0.000 1.042 426 V CA -0.079 62.205 62.300 -0.028 0.000 0.877 426 V CB 1.829 33.652 31.823 0.000 0.000 0.996 426 V HN 1.134 nan 8.190 nan 0.000 0.425 427 G N 3.556 112.338 108.800 -0.029 0.000 2.659 427 G HA2 0.848 4.810 3.960 0.002 0.000 0.296 427 G HA3 0.848 4.810 3.960 0.002 0.000 0.296 427 G C -1.275 173.765 174.900 0.233 0.000 1.369 427 G CA -0.947 44.219 45.100 0.110 0.000 0.937 427 G HN 0.913 nan 8.290 nan 0.000 0.485 428 R N -1.380 119.434 120.500 0.525 0.000 2.707 428 R HA 0.841 5.182 4.340 0.002 0.000 0.272 428 R C -0.825 175.678 176.300 0.338 0.000 1.011 428 R CA -0.814 55.571 56.100 0.474 0.000 0.893 428 R CB 1.437 31.951 30.300 0.356 0.000 1.233 428 R HN 1.375 nan 8.270 nan 0.000 0.464 429 C N 0.687 120.051 119.300 0.107 0.000 3.275 429 C HA 0.682 5.143 4.460 0.002 0.000 0.340 429 C C -1.907 172.888 174.990 -0.325 0.000 1.366 429 C CA -0.932 57.863 59.018 -0.371 0.000 1.227 429 C CB 1.168 28.631 27.740 -0.462 0.000 1.512 429 C HN 0.917 nan 8.230 nan 0.000 0.461 430 L N 2.868 123.814 121.223 -0.463 0.000 2.317 430 L HA 0.720 5.062 4.340 0.002 0.000 0.281 430 L C 1.112 177.928 176.870 -0.091 0.000 1.024 430 L CA 0.678 55.398 54.840 -0.201 0.000 0.810 430 L CB 2.007 43.920 42.059 -0.244 0.000 1.240 430 L HN 1.108 nan 8.230 nan 0.000 0.427 431 T N -0.370 114.195 114.554 0.018 0.000 2.856 431 T HA 0.319 4.671 4.350 0.002 0.000 0.306 431 T C 0.003 174.727 174.700 0.040 0.000 1.062 431 T CA -0.603 61.540 62.100 0.072 0.000 1.083 431 T CB 0.590 69.520 68.868 0.104 0.000 0.984 431 T HN 0.647 nan 8.240 nan 0.000 0.542 432 D N 0.403 120.843 120.400 0.066 0.000 2.511 432 D HA 0.266 4.907 4.640 0.002 0.000 0.276 432 D C 1.335 177.673 176.300 0.064 0.000 1.220 432 D CA -0.819 53.215 54.000 0.057 0.000 1.077 432 D CB -0.030 40.813 40.800 0.073 0.000 1.126 432 D HN 0.397 nan 8.370 nan 0.000 0.583 433 S N -1.089 114.646 115.700 0.060 0.000 2.440 433 S HA -0.142 4.330 4.470 0.002 0.000 0.240 433 S C 0.874 175.513 174.600 0.065 0.000 1.014 433 S CA 1.164 59.396 58.200 0.054 0.000 0.980 433 S CB -0.284 62.944 63.200 0.046 0.000 0.775 433 S HN 0.508 nan 8.310 nan 0.000 0.499 434 D N -0.369 120.096 120.400 0.107 0.000 2.369 434 D HA 0.245 4.887 4.640 0.002 0.000 0.211 434 D C 1.241 177.520 176.300 -0.035 0.000 1.077 434 D CA 0.544 54.611 54.000 0.112 0.000 0.842 434 D CB 0.660 41.638 40.800 0.296 0.000 0.947 434 D HN 0.483 nan 8.370 nan 0.000 0.509 435 G N 1.104 109.886 108.800 -0.030 0.000 2.141 435 G HA2 -0.274 3.687 3.960 0.002 0.000 0.242 435 G HA3 -0.274 3.687 3.960 0.002 0.000 0.242 435 G C -0.133 174.658 174.900 -0.183 0.000 0.982 435 G CA -0.262 44.774 45.100 -0.107 0.000 0.662 435 G HN 0.249 nan 8.290 nan 0.000 0.527 436 Y N 0.146 120.473 120.300 0.046 0.000 2.299 436 Y HA 0.609 5.160 4.550 0.002 0.000 0.326 436 Y C 0.634 176.567 175.900 0.054 0.000 1.164 436 Y CA -0.311 57.795 58.100 0.010 0.000 1.234 436 Y CB 0.805 39.239 38.460 -0.044 0.000 1.219 436 Y HN 0.447 nan 8.280 nan 0.000 0.497 437 Y N -0.830 119.563 120.300 0.155 0.000 2.638 437 Y HA 0.832 5.383 4.550 0.002 0.000 0.339 437 Y C -1.007 174.914 175.900 0.036 0.000 1.084 437 Y CA -1.566 56.548 58.100 0.022 0.000 1.068 437 Y CB 1.849 40.327 38.460 0.030 0.000 1.294 437 Y HN 0.478 nan 8.280 nan 0.000 0.480 438 S N 1.264 116.964 115.700 0.001 0.000 2.579 438 S HA 0.697 5.169 4.470 0.002 0.000 0.290 438 S C -2.070 172.497 174.600 -0.055 0.000 1.123 438 S CA -0.734 57.471 58.200 0.009 0.000 0.894 438 S CB 0.268 63.468 63.200 -0.002 0.000 1.095 438 S HN 0.675 nan 8.310 nan 0.000 0.450 439 F N 1.514 121.653 119.950 0.316 0.000 2.598 439 F HA 0.755 5.283 4.527 0.002 0.000 0.327 439 F C 0.551 176.440 175.800 0.149 0.000 1.057 439 F CA -0.860 57.278 58.000 0.230 0.000 0.957 439 F CB 1.874 41.007 39.000 0.221 0.000 1.278 439 F HN 0.714 nan 8.300 nan 0.000 0.484 440 R N 1.058 121.735 120.500 0.296 0.000 2.502 440 R HA 0.600 4.941 4.340 0.002 0.000 0.300 440 R C -1.146 175.264 176.300 0.183 0.000 0.984 440 R CA -0.010 56.197 56.100 0.179 0.000 0.882 440 R CB 1.925 32.274 30.300 0.082 0.000 1.180 440 R HN 0.904 nan 8.270 nan 0.000 0.444 441 T N 2.790 117.451 114.554 0.180 0.000 2.598 441 T HA 0.577 4.928 4.350 0.002 0.000 0.289 441 T C -1.444 173.318 174.700 0.102 0.000 1.056 441 T CA -0.508 61.709 62.100 0.195 0.000 1.088 441 T CB 0.747 69.733 68.868 0.196 0.000 1.519 441 T HN 0.487 nan 8.240 nan 0.000 0.488 442 I N -0.163 120.415 120.570 0.012 0.000 2.646 442 I HA 0.695 4.866 4.170 0.002 0.000 0.299 442 I C -0.385 175.611 176.117 -0.203 0.000 1.036 442 I CA -1.094 60.120 61.300 -0.144 0.000 1.074 442 I CB 1.482 39.311 38.000 -0.285 0.000 1.258 442 I HN 0.553 nan 8.210 nan 0.000 0.430 443 K N 5.665 125.919 120.400 -0.243 0.000 2.412 443 K HA 0.324 4.646 4.320 0.002 0.000 0.284 443 K C -2.219 174.154 176.600 -0.379 0.000 1.046 443 K CA -1.305 54.742 56.287 -0.399 0.000 0.999 443 K CB 0.438 32.635 32.500 -0.506 0.000 0.941 443 K HN 0.536 nan 8.250 nan 0.000 0.474 444 P HA 0.123 nan 4.420 nan 0.000 0.274 444 P C -0.403 176.751 177.300 -0.245 0.000 1.246 444 P CA -0.463 62.457 63.100 -0.300 0.000 0.795 444 P CB 1.003 32.532 31.700 -0.286 0.000 1.006 445 G N 0.411 109.120 108.800 -0.151 0.000 2.441 445 G HA2 0.578 4.540 3.960 0.002 0.000 0.334 445 G HA3 0.578 4.540 3.960 0.002 0.000 0.334 445 G C -2.802 172.146 174.900 0.079 0.000 1.161 445 G CA -1.778 43.299 45.100 -0.039 0.000 0.935 445 G HN 0.274 nan 8.290 nan 0.000 0.488 446 P HA 0.151 nan 4.420 nan 0.000 0.270 446 P C -1.356 176.206 177.300 0.437 0.000 1.227 446 P CA 0.114 63.395 63.100 0.303 0.000 0.788 446 P CB 0.362 32.221 31.700 0.265 0.000 0.926 447 Y N 1.661 122.142 120.300 0.302 0.000 2.396 447 Y HA 0.436 4.987 4.550 0.002 0.000 0.332 447 Y C -2.778 173.049 175.900 -0.121 0.000 1.034 447 Y CA -2.589 55.531 58.100 0.033 0.000 1.057 447 Y CB 2.008 40.536 38.460 0.114 0.000 1.220 447 Y HN 0.261 nan 8.280 nan 0.000 0.440 448 P HA 0.231 nan 4.420 nan 0.000 0.282 448 P C -1.361 175.516 177.300 -0.705 0.000 1.249 448 P CA 0.122 62.403 63.100 -1.365 0.000 0.806 448 P CB 0.956 31.426 31.700 -2.050 0.000 0.984 449 W N 1.990 122.943 121.300 -0.577 0.000 3.217 449 W HA 0.401 5.062 4.660 0.002 0.000 0.323 449 W C -1.044 175.368 176.519 -0.179 0.000 1.216 449 W CA -1.202 55.996 57.345 -0.246 0.000 1.194 449 W CB 0.521 30.000 29.460 0.031 0.000 1.397 449 W HN 0.234 nan 8.180 nan 0.000 0.537 450 R N 3.031 123.474 120.500 -0.094 0.000 2.441 450 R HA 0.107 4.448 4.340 0.002 0.000 0.300 450 R C -0.239 175.875 176.300 -0.309 0.000 1.284 450 R CA 0.233 56.211 56.100 -0.203 0.000 1.069 450 R CB 0.115 30.369 30.300 -0.077 0.000 1.087 450 R HN 0.542 nan 8.270 nan 0.000 0.519 451 N N 1.104 119.440 118.700 -0.606 0.000 3.153 451 N HA 0.157 4.898 4.740 0.002 0.000 0.177 451 N C 0.434 175.703 175.510 -0.401 0.000 1.389 451 N CA 0.317 52.971 53.050 -0.659 0.000 1.117 451 N CB 0.291 37.942 38.487 -1.393 0.000 1.201 451 N HN 0.385 nan 8.380 nan 0.000 0.503 452 G N -0.323 108.225 108.800 -0.420 0.000 2.557 452 G HA2 0.350 4.311 3.960 0.002 0.000 0.292 452 G HA3 0.350 4.311 3.960 0.002 0.000 0.292 452 G C -1.830 172.934 174.900 -0.226 0.000 1.237 452 G CA -0.763 44.196 45.100 -0.234 0.000 0.978 452 G HN 0.311 nan 8.290 nan 0.000 0.498 453 P HA -0.016 nan 4.420 nan 0.000 0.222 453 P C 0.492 177.732 177.300 -0.101 0.000 1.147 453 P CA 1.046 64.080 63.100 -0.110 0.000 0.790 453 P CB 0.352 32.014 31.700 -0.064 0.000 0.780 454 N N -0.400 118.250 118.700 -0.083 0.000 2.646 454 N HA 0.074 4.816 4.740 0.002 0.000 0.296 454 N C -1.409 174.125 175.510 0.040 0.000 1.886 454 N CA -0.206 52.847 53.050 0.005 0.000 0.855 454 N CB -0.177 38.374 38.487 0.108 0.000 1.336 454 N HN -0.270 nan 8.380 nan 0.000 0.496 455 D N 0.250 120.546 120.400 -0.173 0.000 2.210 455 D HA 0.360 5.001 4.640 0.002 0.000 0.249 455 D C -0.625 175.633 176.300 -0.071 0.000 1.062 455 D CA 0.315 54.242 54.000 -0.122 0.000 0.891 455 D CB 0.729 41.238 40.800 -0.485 0.000 1.186 455 D HN 0.229 nan 8.370 nan 0.000 0.432 456 W N 1.552 122.988 121.300 0.226 0.000 2.900 456 W HA 0.299 4.960 4.660 0.002 0.000 0.336 456 W C 0.130 176.839 176.519 0.315 0.000 1.064 456 W CA -0.883 56.628 57.345 0.276 0.000 1.237 456 W CB 1.097 30.621 29.460 0.107 0.000 1.391 456 W HN -0.106 nan 8.180 nan 0.000 0.468 457 R N 2.768 123.545 120.500 0.462 0.000 2.543 457 R HA 0.314 4.655 4.340 0.002 0.000 0.277 457 R C -2.185 174.280 176.300 0.276 0.000 1.074 457 R CA -2.234 53.972 56.100 0.175 0.000 1.076 457 R CB -0.216 30.098 30.300 0.024 0.000 0.993 457 R HN 0.106 nan 8.270 nan 0.000 0.459 458 P HA 0.065 nan 4.420 nan 0.000 0.272 458 P C -0.710 176.803 177.300 0.354 0.000 1.240 458 P CA -0.302 62.922 63.100 0.206 0.000 0.791 458 P CB 0.464 32.224 31.700 0.100 0.000 0.978 459 A N 2.146 125.130 122.820 0.273 0.000 2.540 459 A HA 0.348 4.670 4.320 0.002 0.000 0.239 459 A C 0.297 178.114 177.584 0.387 0.000 1.061 459 A CA 0.582 52.751 52.037 0.219 0.000 0.758 459 A CB -0.695 18.320 19.000 0.025 0.000 0.991 459 A HN 0.810 nan 8.150 nan 0.000 0.502 460 H N -0.420 118.697 119.070 0.079 0.000 3.042 460 H HA 0.603 5.161 4.556 0.002 0.000 0.346 460 H C -1.930 173.238 175.328 -0.267 0.000 1.294 460 H CA -1.154 54.794 56.048 -0.167 0.000 1.141 460 H CB 0.755 30.299 29.762 -0.364 0.000 1.872 460 H HN 0.466 nan 8.280 nan 0.000 0.541 461 I N 2.427 122.739 120.570 -0.429 0.000 2.433 461 I HA 0.195 4.366 4.170 0.002 0.000 0.292 461 I C -0.052 175.760 176.117 -0.509 0.000 1.001 461 I CA -0.725 60.321 61.300 -0.423 0.000 1.119 461 I CB 1.711 39.576 38.000 -0.224 0.000 1.289 461 I HN 0.442 nan 8.210 nan 0.000 0.438 462 H N 5.814 124.461 119.070 -0.705 0.000 2.646 462 H HA 0.361 4.918 4.556 0.003 0.000 0.325 462 H C -1.120 173.582 175.328 -1.043 0.000 1.075 462 H CA 0.263 55.704 56.048 -1.012 0.000 1.421 462 H CB 1.240 29.834 29.762 -1.946 0.000 1.461 462 H HN 0.305 nan 8.280 nan 0.000 0.525 463 F N 0.143 119.755 119.950 -0.564 0.000 2.546 463 F HA 0.466 4.995 4.527 0.003 0.000 0.320 463 F C 0.562 176.339 175.800 -0.038 0.000 1.076 463 F CA -0.594 57.243 58.000 -0.273 0.000 0.928 463 F CB 2.453 41.377 39.000 -0.126 0.000 1.189 463 F HN 0.542 nan 8.300 nan 0.000 0.465 464 G N 3.029 111.984 108.800 0.258 0.000 2.666 464 G HA2 0.684 4.645 3.960 0.002 0.000 0.303 464 G HA3 0.684 4.645 3.960 0.002 0.000 0.303 464 G C -1.882 173.138 174.900 0.201 0.000 1.412 464 G CA -0.476 44.783 45.100 0.265 0.000 0.979 464 G HN 0.396 nan 8.290 nan 0.000 0.507 465 I N 1.707 122.377 120.570 0.167 0.000 2.466 465 I HA 0.296 4.467 4.170 0.002 0.000 0.289 465 I C 1.204 177.388 176.117 0.111 0.000 1.026 465 I CA -0.658 60.721 61.300 0.131 0.000 1.078 465 I CB 2.209 40.280 38.000 0.117 0.000 1.249 465 I HN 0.543 nan 8.210 nan 0.000 0.429 466 S N 3.889 119.660 115.700 0.119 0.000 2.341 466 S HA 0.472 4.944 4.470 0.002 0.000 0.216 466 S C 1.124 175.789 174.600 0.109 0.000 1.034 466 S CA 0.477 58.763 58.200 0.142 0.000 0.964 466 S CB -0.584 62.770 63.200 0.257 0.000 0.882 466 S HN 1.470 nan 8.310 nan 0.000 0.469 467 G N 1.726 110.596 108.800 0.116 0.000 2.760 467 G HA2 -0.113 3.848 3.960 0.002 0.000 0.246 467 G HA3 -0.113 3.848 3.960 0.002 0.000 0.246 467 G C -2.179 172.773 174.900 0.087 0.000 1.359 467 G CA -0.297 44.855 45.100 0.087 0.000 0.861 467 G HN 0.347 nan 8.290 nan 0.000 0.541 468 P HA 0.116 nan 4.420 nan 0.000 0.223 468 P C 0.954 178.283 177.300 0.048 0.000 1.151 468 P CA 2.033 65.201 63.100 0.115 0.000 0.787 468 P CB 0.057 31.901 31.700 0.240 0.000 0.788 469 S N -1.708 113.942 115.700 -0.083 0.000 2.688 469 S HA 0.356 4.827 4.470 0.002 0.000 0.275 469 S C 0.855 175.359 174.600 -0.159 0.000 1.175 469 S CA -0.667 57.448 58.200 -0.141 0.000 0.818 469 S CB 0.240 63.272 63.200 -0.281 0.000 1.157 469 S HN -0.022 nan 8.310 nan 0.000 0.482 470 I N -1.129 119.369 120.570 -0.120 0.000 2.676 470 I HA 0.254 4.426 4.170 0.002 0.000 0.259 470 I C 2.154 178.193 176.117 -0.130 0.000 1.194 470 I CA 1.107 62.358 61.300 -0.082 0.000 1.473 470 I CB -0.628 37.348 38.000 -0.039 0.000 1.096 470 I HN 0.665 nan 8.210 nan 0.000 0.443 471 A N 1.733 124.406 122.820 -0.245 0.000 2.015 471 A HA -0.131 4.191 4.320 0.002 0.000 0.219 471 A C 2.449 179.867 177.584 -0.276 0.000 1.163 471 A CA 2.051 53.924 52.037 -0.274 0.000 0.646 471 A CB -1.135 17.616 19.000 -0.416 0.000 0.806 471 A HN 0.639 nan 8.150 nan 0.000 0.448 472 T N -2.460 111.891 114.554 -0.339 0.000 3.051 472 T HA 0.099 4.450 4.350 0.002 0.000 0.255 472 T C 0.920 175.587 174.700 -0.055 0.000 1.085 472 T CA 0.552 62.540 62.100 -0.187 0.000 1.109 472 T CB -0.390 68.368 68.868 -0.184 0.000 0.921 472 T HN 0.311 nan 8.240 nan 0.000 0.488 473 K N 1.586 121.962 120.400 -0.040 0.000 2.530 473 K HA 0.246 4.567 4.320 0.002 0.000 0.280 473 K C -0.804 175.820 176.600 0.040 0.000 1.004 473 K CA -0.117 56.183 56.287 0.022 0.000 1.071 473 K CB -0.140 32.378 32.500 0.030 0.000 0.876 473 K HN 0.396 nan 8.250 nan 0.000 0.487 474 L N 5.138 126.407 121.223 0.077 0.000 2.445 474 L HA 0.582 4.924 4.340 0.002 0.000 0.262 474 L C -1.545 175.405 176.870 0.134 0.000 0.974 474 L CA -0.545 54.355 54.840 0.100 0.000 0.822 474 L CB 1.698 43.825 42.059 0.114 0.000 1.339 474 L HN 0.793 nan 8.230 nan 0.000 0.409 475 I N 3.136 123.792 120.570 0.142 0.000 2.465 475 I HA 0.665 4.836 4.170 0.002 0.000 0.291 475 I C -0.178 176.030 176.117 0.152 0.000 1.014 475 I CA -0.086 61.323 61.300 0.181 0.000 1.093 475 I CB 2.182 40.310 38.000 0.214 0.000 1.267 475 I HN 0.714 nan 8.210 nan 0.000 0.431 476 T N 4.291 118.926 114.554 0.135 0.000 2.626 476 T HA 0.496 4.847 4.350 0.002 0.000 0.299 476 T C -1.903 172.769 174.700 -0.048 0.000 1.181 476 T CA -0.464 61.676 62.100 0.068 0.000 1.053 476 T CB 1.715 70.640 68.868 0.095 0.000 1.566 476 T HN 0.593 nan 8.240 nan 0.000 0.486 477 Q N 0.970 120.650 119.800 -0.201 0.000 2.315 477 Q HA 0.546 4.888 4.340 0.002 0.000 0.273 477 Q C -1.461 174.040 176.000 -0.832 0.000 1.053 477 Q CA -0.635 54.851 55.803 -0.528 0.000 0.817 477 Q CB 2.978 31.307 28.738 -0.681 0.000 1.326 477 Q HN 0.648 nan 8.270 nan 0.000 0.423 478 L N 2.463 123.094 121.223 -0.986 0.000 2.292 478 L HA 0.518 4.860 4.340 0.002 0.000 0.284 478 L C -1.596 174.536 176.870 -1.230 0.000 1.065 478 L CA -0.398 53.657 54.840 -1.309 0.000 0.806 478 L CB 0.422 41.599 42.059 -1.470 0.000 1.175 478 L HN 0.598 nan 8.230 nan 0.000 0.431 479 Y N 3.492 123.438 120.300 -0.591 0.000 2.549 479 Y HA 0.517 5.068 4.550 0.003 0.000 0.339 479 Y C -0.605 174.956 175.900 -0.565 0.000 1.053 479 Y CA -0.643 57.212 58.100 -0.408 0.000 1.105 479 Y CB 1.524 39.874 38.460 -0.183 0.000 1.258 479 Y HN 0.358 nan 8.280 nan 0.000 0.478 480 F N 0.273 120.231 119.950 0.013 0.000 2.421 480 F HA 0.273 4.801 4.527 0.002 0.000 0.337 480 F C 0.501 176.338 175.800 0.061 0.000 1.105 480 F CA -1.162 56.799 58.000 -0.066 0.000 1.049 480 F CB 1.091 39.946 39.000 -0.241 0.000 1.139 480 F HN 0.435 nan 8.300 nan 0.000 0.479 481 E N 1.664 122.046 120.200 0.302 0.000 2.694 481 E HA 0.189 4.540 4.350 0.002 0.000 0.250 481 E C 1.130 177.849 176.600 0.198 0.000 0.963 481 E CA 1.204 57.748 56.400 0.240 0.000 0.949 481 E CB 0.067 29.936 29.700 0.282 0.000 0.911 481 E HN 0.929 nan 8.360 nan 0.000 0.500 482 G N 4.196 113.070 108.800 0.124 0.000 2.199 482 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 482 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 482 G C 0.110 175.048 174.900 0.063 0.000 0.982 482 G CA 0.104 45.254 45.100 0.083 0.000 0.632 482 G HN 0.714 nan 8.290 nan 0.000 0.529 483 D N 1.788 122.237 120.400 0.082 0.000 2.502 483 D HA 0.182 4.823 4.640 0.002 0.000 0.249 483 D C 0.141 176.451 176.300 0.017 0.000 1.188 483 D CA -0.667 53.367 54.000 0.056 0.000 0.890 483 D CB 1.206 42.066 40.800 0.099 0.000 1.140 483 D HN 0.276 nan 8.370 nan 0.000 0.505 484 P HA -0.084 nan 4.420 nan 0.000 0.226 484 P C 1.704 178.992 177.300 -0.020 0.000 1.153 484 P CA 0.450 63.541 63.100 -0.014 0.000 0.777 484 P CB 0.410 32.096 31.700 -0.023 0.000 0.794 485 L N -0.913 120.302 121.223 -0.013 0.000 2.313 485 L HA -0.043 4.298 4.340 0.002 0.000 0.214 485 L C 2.667 179.516 176.870 -0.035 0.000 1.119 485 L CA 0.526 55.366 54.840 0.000 0.000 0.809 485 L CB -0.637 41.447 42.059 0.042 0.000 0.933 485 L HN -0.150 nan 8.230 nan 0.000 0.449 486 I N 0.812 121.336 120.570 -0.078 0.000 2.087 486 I HA -0.274 3.898 4.170 0.002 0.000 0.240 486 I C -0.389 175.629 176.117 -0.164 0.000 1.054 486 I CA 1.732 62.920 61.300 -0.186 0.000 1.311 486 I CB -1.555 36.332 38.000 -0.188 0.000 1.024 486 I HN 0.263 nan 8.210 nan 0.000 0.402 487 P HA -0.090 nan 4.420 nan 0.000 0.234 487 P C 1.229 178.498 177.300 -0.051 0.000 1.167 487 P CA 1.339 64.394 63.100 -0.075 0.000 0.763 487 P CB -0.078 31.592 31.700 -0.050 0.000 0.835 488 M N -2.801 116.778 119.600 -0.035 0.000 2.382 488 M HA 0.136 4.618 4.480 0.002 0.000 0.247 488 M C 0.660 176.974 176.300 0.024 0.000 1.104 488 M CA -0.082 55.219 55.300 0.001 0.000 1.030 488 M CB -0.253 32.363 32.600 0.026 0.000 1.424 488 M HN -0.145 nan 8.290 nan 0.000 0.486 489 C N 4.149 123.446 119.300 -0.005 0.000 2.566 489 C HA 0.206 4.667 4.460 0.002 0.000 0.393 489 C C -1.033 173.964 174.990 0.011 0.000 1.309 489 C CA -1.204 57.830 59.018 0.025 0.000 1.801 489 C CB 0.412 28.106 27.740 -0.077 0.000 2.493 489 C HN 0.250 nan 8.230 nan 0.000 0.575 490 P HA -0.072 nan 4.420 nan 0.000 0.218 490 P C 1.384 178.692 177.300 0.013 0.000 1.149 490 P CA 1.504 64.662 63.100 0.096 0.000 0.817 490 P CB 0.069 31.884 31.700 0.190 0.000 0.785 491 I N -1.502 118.996 120.570 -0.118 0.000 2.353 491 I HA -0.165 4.006 4.170 0.002 0.000 0.248 491 I C 2.132 178.136 176.117 -0.188 0.000 1.119 491 I CA 1.079 62.173 61.300 -0.342 0.000 1.417 491 I CB -0.548 37.101 38.000 -0.586 0.000 1.078 491 I HN -0.176 nan 8.210 nan 0.000 0.421 492 V N 1.011 120.810 119.914 -0.193 0.000 2.295 492 V HA -0.277 3.844 4.120 0.002 0.000 0.246 492 V C 2.203 178.216 176.094 -0.136 0.000 1.049 492 V CA 1.814 63.982 62.300 -0.220 0.000 1.024 492 V CB -0.607 30.987 31.823 -0.382 0.000 0.648 492 V HN 0.372 nan 8.190 nan 0.000 0.447 493 K N 0.791 121.132 120.400 -0.098 0.000 2.515 493 K HA -0.092 4.229 4.320 0.002 0.000 0.196 493 K C 2.179 178.763 176.600 -0.026 0.000 1.038 493 K CA 1.172 57.424 56.287 -0.058 0.000 0.967 493 K CB -0.243 32.238 32.500 -0.032 0.000 0.780 493 K HN 0.658 nan 8.250 nan 0.000 0.483 494 S N 0.754 116.445 115.700 -0.015 0.000 2.442 494 S HA -0.088 4.384 4.470 0.002 0.000 0.236 494 S C 0.883 175.483 174.600 -0.000 0.000 1.007 494 S CA 0.458 58.678 58.200 0.034 0.000 0.965 494 S CB -0.379 62.864 63.200 0.073 0.000 0.773 494 S HN 0.160 nan 8.310 nan 0.000 0.504 495 I N 1.840 122.379 120.570 -0.051 0.000 2.312 495 I HA 0.345 4.517 4.170 0.002 0.000 0.291 495 I C 1.366 177.415 176.117 -0.114 0.000 1.031 495 I CA -0.267 60.968 61.300 -0.109 0.000 1.293 495 I CB 1.268 39.162 38.000 -0.176 0.000 1.403 495 I HN 0.218 nan 8.210 nan 0.000 0.484 496 A N 5.362 128.123 122.820 -0.099 0.000 1.930 496 A HA -0.110 4.211 4.320 0.002 0.000 0.215 496 A C 1.113 178.638 177.584 -0.098 0.000 1.176 496 A CA 0.750 52.744 52.037 -0.072 0.000 0.632 496 A CB -0.363 18.620 19.000 -0.029 0.000 0.819 496 A HN 0.816 nan 8.150 nan 0.000 0.445 497 N N 0.428 119.026 118.700 -0.169 0.000 2.422 497 N HA 0.210 4.952 4.740 0.002 0.000 0.264 497 N C -1.757 173.622 175.510 -0.218 0.000 1.063 497 N CA -1.736 51.210 53.050 -0.174 0.000 0.959 497 N CB 1.448 39.818 38.487 -0.195 0.000 1.087 497 N HN -0.004 nan 8.380 nan 0.000 0.483 498 P HA -0.166 nan 4.420 nan 0.000 0.218 498 P C 0.224 177.462 177.300 -0.103 0.000 1.148 498 P CA 1.386 64.427 63.100 -0.098 0.000 0.822 498 P CB 0.265 31.936 31.700 -0.049 0.000 0.784 499 E N 0.079 120.230 120.200 -0.081 0.000 2.150 499 E HA -0.090 4.261 4.350 0.002 0.000 0.193 499 E C 2.243 178.764 176.600 -0.132 0.000 0.985 499 E CA 1.198 57.598 56.400 0.001 0.000 0.814 499 E CB -0.557 29.258 29.700 0.192 0.000 0.752 499 E HN 0.212 nan 8.360 nan 0.000 0.466 500 A N 0.746 123.212 122.820 -0.589 0.000 1.898 500 A HA -0.115 4.207 4.320 0.002 0.000 0.216 500 A C 2.466 179.827 177.584 -0.371 0.000 1.181 500 A CA 0.949 52.424 52.037 -0.936 0.000 0.620 500 A CB -0.568 17.486 19.000 -1.577 0.000 0.819 500 A HN 0.122 nan 8.150 nan 0.000 0.442 501 V N 0.277 120.032 119.914 -0.266 0.000 2.287 501 V HA -0.303 3.818 4.120 0.002 0.000 0.248 501 V C 2.674 178.741 176.094 -0.046 0.000 1.053 501 V CA 2.069 64.287 62.300 -0.137 0.000 1.027 501 V CB -0.859 30.883 31.823 -0.136 0.000 0.646 501 V HN 0.539 nan 8.190 nan 0.000 0.447 502 Q N -0.065 119.715 119.800 -0.034 0.000 2.197 502 Q HA -0.259 4.082 4.340 0.002 0.000 0.207 502 Q C 2.250 178.288 176.000 0.062 0.000 0.984 502 Q CA 1.647 57.464 55.803 0.024 0.000 0.869 502 Q CB -0.438 28.321 28.738 0.035 0.000 0.906 502 Q HN 0.726 nan 8.270 nan 0.000 0.426 503 Q N -0.251 119.585 119.800 0.060 0.000 2.364 503 Q HA -0.018 4.324 4.340 0.002 0.000 0.207 503 Q C 1.730 177.820 176.000 0.149 0.000 0.970 503 Q CA 0.513 56.367 55.803 0.085 0.000 0.888 503 Q CB 0.122 28.918 28.738 0.096 0.000 0.951 503 Q HN 0.382 nan 8.270 nan 0.000 0.469 504 L N 0.449 121.771 121.223 0.166 0.000 2.592 504 L HA 0.186 4.527 4.340 0.002 0.000 0.227 504 L C 0.562 177.544 176.870 0.187 0.000 1.127 504 L CA 0.005 54.989 54.840 0.241 0.000 0.884 504 L CB 0.203 42.401 42.059 0.231 0.000 1.065 504 L HN 0.126 nan 8.230 nan 0.000 0.457 505 I N 0.982 121.654 120.570 0.171 0.000 2.304 505 I HA 0.268 4.440 4.170 0.002 0.000 0.291 505 I C 0.627 176.821 176.117 0.128 0.000 1.018 505 I CA -0.396 60.967 61.300 0.105 0.000 1.260 505 I CB 1.310 39.371 38.000 0.101 0.000 1.390 505 I HN -0.049 nan 8.210 nan 0.000 0.475 506 A N 8.041 130.872 122.820 0.018 0.000 2.440 506 A HA 0.375 4.696 4.320 0.002 0.000 0.251 506 A C -0.010 177.739 177.584 0.275 0.000 1.089 506 A CA -0.398 51.725 52.037 0.143 0.000 0.779 506 A CB 0.283 19.220 19.000 -0.104 0.000 1.022 506 A HN 0.593 nan 8.150 nan 0.000 0.492 507 K N 2.130 122.680 120.400 0.250 0.000 2.159 507 K HA 0.337 4.659 4.320 0.002 0.000 0.266 507 K C -0.505 176.116 176.600 0.035 0.000 0.975 507 K CA -0.901 55.487 56.287 0.169 0.000 0.865 507 K CB 1.788 34.343 32.500 0.092 0.000 1.087 507 K HN 0.589 nan 8.250 nan 0.000 0.446 508 L N 2.106 123.259 121.223 -0.117 0.000 2.559 508 L HA -0.041 4.300 4.340 0.002 0.000 0.282 508 L C -0.166 176.553 176.870 -0.252 0.000 1.232 508 L CA 0.982 55.532 54.840 -0.483 0.000 0.885 508 L CB -0.005 41.868 42.059 -0.310 0.000 1.131 508 L HN 0.541 nan 8.230 nan 0.000 0.498 509 D N 4.752 124.984 120.400 -0.280 0.000 2.404 509 D HA 0.177 4.818 4.640 0.002 0.000 0.267 509 D C 0.817 177.055 176.300 -0.103 0.000 1.194 509 D CA -0.352 53.574 54.000 -0.123 0.000 0.910 509 D CB 0.652 41.413 40.800 -0.064 0.000 1.090 509 D HN 0.500 nan 8.370 nan 0.000 0.511 510 M N 1.066 120.614 119.600 -0.087 0.000 2.213 510 M HA -0.100 4.382 4.480 0.002 0.000 0.263 510 M C 1.181 177.456 176.300 -0.042 0.000 1.062 510 M CA 0.873 56.135 55.300 -0.062 0.000 1.105 510 M CB -0.609 31.961 32.600 -0.050 0.000 1.385 510 M HN 0.355 nan 8.290 nan 0.000 0.417 511 N N 0.301 118.979 118.700 -0.037 0.000 2.459 511 N HA -0.122 4.619 4.740 0.002 0.000 0.181 511 N C 1.019 176.512 175.510 -0.028 0.000 1.046 511 N CA 0.891 53.923 53.050 -0.029 0.000 0.904 511 N CB -0.346 38.126 38.487 -0.026 0.000 0.964 511 N HN 0.386 nan 8.380 nan 0.000 0.444 512 N N 0.204 118.887 118.700 -0.028 0.000 2.254 512 N HA 0.168 4.909 4.740 0.002 0.000 0.190 512 N C -0.223 175.282 175.510 -0.008 0.000 1.107 512 N CA -0.179 52.858 53.050 -0.020 0.000 0.869 512 N CB 0.415 38.893 38.487 -0.015 0.000 0.983 512 N HN 0.136 nan 8.380 nan 0.000 0.487 513 A N 0.240 123.052 122.820 -0.013 0.000 2.386 513 A HA 0.326 4.648 4.320 0.002 0.000 0.248 513 A C -0.211 177.373 177.584 0.000 0.000 1.082 513 A CA -0.157 51.878 52.037 -0.004 0.000 0.789 513 A CB 0.135 19.124 19.000 -0.017 0.000 1.025 513 A HN 0.232 nan 8.150 nan 0.000 0.490 514 N N 1.960 120.665 118.700 0.009 0.000 2.485 514 N HA 0.395 5.136 4.740 0.002 0.000 0.243 514 N C -2.869 172.644 175.510 0.006 0.000 0.987 514 N CA -1.508 51.547 53.050 0.008 0.000 0.940 514 N CB 1.028 39.524 38.487 0.015 0.000 1.122 514 N HN 0.281 nan 8.380 nan 0.000 0.509 515 P HA 0.016 nan 4.420 nan 0.000 0.264 515 P C 0.439 177.740 177.300 0.002 0.000 1.183 515 P CA 0.152 63.252 63.100 -0.001 0.000 0.763 515 P CB 0.403 32.101 31.700 -0.003 0.000 0.807 516 M N -0.579 119.022 119.600 0.001 0.000 2.856 516 M HA -0.245 4.236 4.480 0.002 0.000 0.189 516 M C 0.246 176.549 176.300 0.005 0.000 0.612 516 M CA 1.346 56.647 55.300 0.002 0.000 0.673 516 M CB -2.239 30.361 32.600 0.002 0.000 2.440 516 M HN 0.484 nan 8.290 nan 0.000 0.437 517 D N -0.280 120.124 120.400 0.007 0.000 3.118 517 D HA 0.270 4.911 4.640 0.002 0.000 0.222 517 D C 0.176 176.486 176.300 0.016 0.000 1.470 517 D CA 1.656 55.663 54.000 0.012 0.000 1.347 517 D CB 0.848 41.657 40.800 0.014 0.000 1.221 517 D HN 0.607 nan 8.370 nan 0.000 0.326 518 C N 0.573 119.885 119.300 0.021 0.000 3.239 518 C HA 0.754 5.215 4.460 0.002 0.000 0.329 518 C C -0.064 174.948 174.990 0.036 0.000 1.252 518 C CA -1.270 57.768 59.018 0.033 0.000 1.323 518 C CB 0.240 28.008 27.740 0.046 0.000 1.663 518 C HN 0.331 nan 8.230 nan 0.000 0.487 519 L N 1.725 122.978 121.223 0.051 0.000 2.567 519 L HA 0.817 5.158 4.340 0.002 0.000 0.238 519 L C 0.716 177.629 176.870 0.071 0.000 1.168 519 L CA 0.028 54.891 54.840 0.038 0.000 0.817 519 L CB 1.047 43.132 42.059 0.043 0.000 1.409 519 L HN 1.119 nan 8.230 nan 0.000 0.502 520 A N -0.317 122.507 122.820 0.008 0.000 2.549 520 A HA 0.702 5.023 4.320 0.002 0.000 0.297 520 A C -1.973 175.552 177.584 -0.098 0.000 1.061 520 A CA -0.346 51.727 52.037 0.061 0.000 0.690 520 A CB 1.188 20.210 19.000 0.037 0.000 1.287 520 A HN 0.453 nan 8.150 nan 0.000 0.402 521 Y N 0.038 120.422 120.300 0.140 0.000 2.462 521 Y HA 0.703 5.254 4.550 0.002 0.000 0.346 521 Y C 0.282 176.262 175.900 0.134 0.000 0.976 521 Y CA -0.451 57.739 58.100 0.150 0.000 1.044 521 Y CB 2.235 40.821 38.460 0.210 0.000 1.230 521 Y HN 0.777 nan 8.280 nan 0.000 0.455 522 R N 2.809 123.447 120.500 0.229 0.000 2.295 522 R HA 0.542 4.883 4.340 0.002 0.000 0.324 522 R C -2.256 174.205 176.300 0.268 0.000 0.968 522 R CA -0.461 55.747 56.100 0.181 0.000 0.837 522 R CB 0.370 30.729 30.300 0.098 0.000 1.133 522 R HN 0.537 nan 8.270 nan 0.000 0.450 523 F N 4.402 124.385 119.950 0.055 0.000 2.716 523 F HA 0.405 4.933 4.527 0.002 0.000 0.354 523 F C -1.329 174.506 175.800 0.058 0.000 1.168 523 F CA -1.074 56.936 58.000 0.016 0.000 1.045 523 F CB 1.136 40.104 39.000 -0.053 0.000 1.311 523 F HN 0.553 nan 8.300 nan 0.000 0.477 524 D N 6.151 126.343 120.400 -0.347 0.000 2.210 524 D HA 0.481 5.122 4.640 0.002 0.000 0.249 524 D C -0.282 175.680 176.300 -0.564 0.000 1.062 524 D CA 0.243 54.057 54.000 -0.311 0.000 0.891 524 D CB 2.158 42.860 40.800 -0.163 0.000 1.186 524 D HN 0.395 nan 8.370 nan 0.000 0.432 525 I N 1.174 121.524 120.570 -0.367 0.000 2.465 525 I HA 0.267 4.438 4.170 0.002 0.000 0.291 525 I C -0.554 175.470 176.117 -0.155 0.000 1.014 525 I CA -0.916 60.185 61.300 -0.332 0.000 1.093 525 I CB 2.131 39.971 38.000 -0.267 0.000 1.267 525 I HN -0.068 nan 8.210 nan 0.000 0.431 526 V N 6.908 126.753 119.914 -0.115 0.000 2.378 526 V HA 0.451 4.573 4.120 0.002 0.000 0.288 526 V C 0.045 176.134 176.094 -0.008 0.000 1.016 526 V CA -0.549 61.717 62.300 -0.057 0.000 0.840 526 V CB 1.411 33.197 31.823 -0.063 0.000 0.994 526 V HN 0.479 nan 8.190 nan 0.000 0.431 527 L N 4.090 125.322 121.223 0.016 0.000 2.352 527 L HA 0.605 4.946 4.340 0.002 0.000 0.269 527 L C 0.695 177.608 176.870 0.073 0.000 1.034 527 L CA -0.979 53.895 54.840 0.057 0.000 0.806 527 L CB 1.245 43.345 42.059 0.069 0.000 1.244 527 L HN 0.567 nan 8.230 nan 0.000 0.447 528 R N 0.562 121.125 120.500 0.106 0.000 2.619 528 R HA 0.056 4.397 4.340 0.002 0.000 0.268 528 R C 0.374 176.797 176.300 0.205 0.000 0.990 528 R CA 0.105 56.289 56.100 0.139 0.000 1.092 528 R CB -0.075 30.336 30.300 0.185 0.000 0.935 528 R HN 0.813 nan 8.270 nan 0.000 0.415 529 G N 1.551 110.401 108.800 0.084 0.000 2.441 529 G HA2 0.019 3.980 3.960 0.002 0.000 0.243 529 G HA3 0.019 3.980 3.960 0.002 0.000 0.243 529 G C -0.670 174.373 174.900 0.237 0.000 1.281 529 G CA -0.370 44.777 45.100 0.078 0.000 0.854 529 G HN 0.547 nan 8.290 nan 0.000 0.560 530 Q N 0.465 120.391 119.800 0.210 0.000 2.293 530 Q HA 0.552 4.894 4.340 0.002 0.000 0.261 530 Q C 0.164 176.054 176.000 -0.184 0.000 0.960 530 Q CA -0.863 54.786 55.803 -0.256 0.000 0.882 530 Q CB 1.088 29.672 28.738 -0.258 0.000 1.275 530 Q HN 0.769 nan 8.270 nan 0.000 0.445 531 R N -0.049 120.261 120.500 -0.317 0.000 2.836 531 R HA 0.748 5.090 4.340 0.002 0.000 0.269 531 R C -1.265 174.850 176.300 -0.309 0.000 1.010 531 R CA -0.894 55.020 56.100 -0.310 0.000 0.930 531 R CB 0.766 30.916 30.300 -0.251 0.000 1.218 531 R HN 0.369 nan 8.270 nan 0.000 0.473 532 K N 0.602 120.834 120.400 -0.280 0.000 2.218 532 K HA 0.285 4.606 4.320 0.002 0.000 0.276 532 K C 0.248 176.687 176.600 -0.268 0.000 1.022 532 K CA -0.094 56.059 56.287 -0.224 0.000 0.946 532 K CB 0.429 32.826 32.500 -0.171 0.000 1.000 532 K HN 0.778 nan 8.250 nan 0.000 0.468 533 T N -0.008 114.433 114.554 -0.189 0.000 2.900 533 T HA 0.452 4.804 4.350 0.002 0.000 0.307 533 T C 0.068 174.717 174.700 -0.084 0.000 1.065 533 T CA 0.137 62.145 62.100 -0.153 0.000 1.105 533 T CB 0.069 68.901 68.868 -0.060 0.000 0.979 533 T HN 1.079 nan 8.240 nan 0.000 0.544 534 H N -0.759 118.303 119.070 -0.013 0.000 3.046 534 H HA 0.411 4.968 4.556 0.002 0.000 0.363 534 H C -0.274 175.111 175.328 0.095 0.000 1.203 534 H CA -2.740 53.282 56.048 -0.043 0.000 1.169 534 H CB -0.300 29.471 29.762 0.016 0.000 1.851 534 H HN 0.579 nan 8.280 nan 0.000 0.546 535 F N -0.810 119.200 119.950 0.099 0.000 3.099 535 F HA -0.278 4.250 4.527 0.002 0.000 0.276 535 F C 0.797 176.624 175.800 0.046 0.000 0.914 535 F CA 1.437 59.446 58.000 0.015 0.000 0.948 535 F CB -1.398 37.553 39.000 -0.082 0.000 0.983 535 F HN 0.684 nan 8.300 nan 0.000 0.638 536 E N 0.000 120.308 120.200 0.180 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.479 56.400 0.132 0.000 0.976 536 E CB 0.000 29.760 29.700 0.100 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440