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 3pca_1_P 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 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.020 122.838 122.820 -0.003 0.000 2.406 302 A HA 0.613 4.934 4.320 0.002 0.000 0.243 302 A C 0.193 177.782 177.584 0.007 0.000 1.082 302 A CA 0.822 52.860 52.037 0.002 0.000 0.786 302 A CB -0.261 18.738 19.000 -0.000 0.000 1.029 302 A HN 0.940 nan 8.150 nan 0.000 0.495 303 Q N 0.090 119.898 119.800 0.013 0.000 2.397 303 Q HA 0.519 4.860 4.340 0.002 0.000 0.275 303 Q C -0.900 175.112 176.000 0.020 0.000 1.090 303 Q CA -0.184 55.626 55.803 0.012 0.000 0.809 303 Q CB 1.214 29.954 28.738 0.004 0.000 1.362 303 Q HN 0.911 nan 8.270 nan 0.000 0.431 304 D N 0.636 121.046 120.400 0.018 0.000 2.470 304 D HA 0.180 4.821 4.640 0.002 0.000 0.226 304 D C 0.304 176.604 176.300 0.001 0.000 1.196 304 D CA 0.365 54.380 54.000 0.023 0.000 0.979 304 D CB 0.102 40.916 40.800 0.023 0.000 1.059 304 D HN 0.622 nan 8.370 nan 0.000 0.515 305 N N 0.530 119.227 118.700 -0.006 0.000 2.159 305 N HA 0.130 4.872 4.740 0.002 0.000 0.217 305 N C -0.665 174.794 175.510 -0.085 0.000 1.223 305 N CA -0.524 52.501 53.050 -0.041 0.000 0.896 305 N CB 0.953 39.419 38.487 -0.035 0.000 1.064 305 N HN 0.010 nan 8.380 nan 0.000 0.518 306 S N -0.151 115.493 115.700 -0.094 0.000 2.599 306 S HA 0.601 5.073 4.470 0.002 0.000 0.287 306 S C -1.046 173.395 174.600 -0.265 0.000 1.105 306 S CA -0.844 57.211 58.200 -0.242 0.000 0.899 306 S CB 1.938 64.926 63.200 -0.354 0.000 1.100 306 S HN 0.047 nan 8.310 nan 0.000 0.482 307 R N 0.857 121.105 120.500 -0.421 0.000 2.740 307 R HA 0.565 4.907 4.340 0.002 0.000 0.282 307 R C -1.673 174.313 176.300 -0.523 0.000 0.969 307 R CA -0.499 55.436 56.100 -0.275 0.000 0.918 307 R CB 1.042 31.246 30.300 -0.160 0.000 1.175 307 R HN 0.524 nan 8.270 nan 0.000 0.464 308 F N 0.460 120.428 119.950 0.029 0.000 2.458 308 F HA 0.318 4.846 4.527 0.002 0.000 0.336 308 F C 0.682 176.506 175.800 0.041 0.000 1.114 308 F CA -1.056 56.971 58.000 0.045 0.000 0.987 308 F CB 1.423 40.446 39.000 0.037 0.000 1.130 308 F HN 0.010 nan 8.300 nan 0.000 0.458 309 V N 4.991 125.004 119.914 0.166 0.000 2.617 309 V HA -0.092 4.030 4.120 0.002 0.000 0.304 309 V C 0.650 176.804 176.094 0.101 0.000 1.040 309 V CA -0.203 62.149 62.300 0.086 0.000 1.149 309 V CB -0.280 31.539 31.823 -0.007 0.000 0.914 309 V HN 0.350 nan 8.190 nan 0.000 0.487 310 I N 5.388 126.004 120.570 0.077 0.000 2.815 310 I HA 0.061 4.232 4.170 0.002 0.000 0.291 310 I C 1.128 177.289 176.117 0.073 0.000 1.209 310 I CA 0.387 61.732 61.300 0.076 0.000 1.431 310 I CB -0.326 37.710 38.000 0.061 0.000 1.351 310 I HN 0.621 nan 8.210 nan 0.000 0.585 311 R N 3.345 123.899 120.500 0.090 0.000 2.590 311 R HA 0.020 4.361 4.340 0.002 0.000 0.274 311 R C -0.153 176.235 176.300 0.146 0.000 1.061 311 R CA -0.340 55.840 56.100 0.132 0.000 1.081 311 R CB 0.343 30.710 30.300 0.111 0.000 0.984 311 R HN 0.465 nan 8.270 nan 0.000 0.448 312 D N 2.519 123.038 120.400 0.198 0.000 2.456 312 D HA 0.071 4.712 4.640 0.002 0.000 0.219 312 D C 0.513 176.997 176.300 0.307 0.000 1.126 312 D CA -0.197 53.912 54.000 0.182 0.000 0.890 312 D CB 0.574 41.430 40.800 0.094 0.000 1.025 312 D HN 0.334 nan 8.370 nan 0.000 0.511 313 R N 2.334 122.970 120.500 0.227 0.000 2.316 313 R HA 0.056 4.397 4.340 0.002 0.000 0.202 313 R C 1.039 177.452 176.300 0.187 0.000 1.029 313 R CA 0.357 56.585 56.100 0.212 0.000 1.018 313 R CB 0.264 30.642 30.300 0.131 0.000 0.888 313 R HN 0.369 nan 8.270 nan 0.000 0.471 314 N N -0.591 118.220 118.700 0.185 0.000 2.392 314 N HA -0.108 4.633 4.740 0.002 0.000 0.177 314 N C 0.962 176.588 175.510 0.193 0.000 1.066 314 N CA 0.451 53.594 53.050 0.155 0.000 0.895 314 N CB 0.169 38.730 38.487 0.123 0.000 0.988 314 N HN 0.390 nan 8.380 nan 0.000 0.457 315 W N 2.062 123.363 121.300 0.003 0.000 2.480 315 W HA -0.002 4.658 4.660 0.000 0.000 0.299 315 W C 0.362 176.808 176.519 -0.121 0.000 1.187 315 W CA 0.730 58.026 57.345 -0.083 0.000 1.347 315 W CB -0.127 29.246 29.460 -0.145 0.000 1.121 315 W HN -0.002 nan 8.180 nan 0.000 0.533 316 H N 1.505 120.652 119.070 0.128 0.000 2.679 316 H HA 0.113 4.670 4.556 0.003 0.000 0.369 316 H C -1.747 173.580 175.328 -0.001 0.000 1.178 316 H CA -0.971 55.097 56.048 0.034 0.000 1.419 316 H CB 0.124 29.944 29.762 0.095 0.000 1.458 316 H HN -0.117 nan 8.280 nan 0.000 0.605 317 P HA 0.000 nan 4.420 nan 0.000 0.269 317 P C 0.112 177.474 177.300 0.103 0.000 1.215 317 P CA -0.322 62.823 63.100 0.075 0.000 0.780 317 P CB 1.090 32.835 31.700 0.075 0.000 0.898 318 K N 1.114 121.562 120.400 0.079 0.000 2.118 318 K HA 0.320 4.641 4.320 0.002 0.000 0.240 318 K C 1.503 178.146 176.600 0.072 0.000 1.035 318 K CA -0.375 55.955 56.287 0.072 0.000 0.899 318 K CB 0.057 32.591 32.500 0.058 0.000 1.085 318 K HN 0.440 nan 8.250 nan 0.000 0.498 319 A N 0.739 123.593 122.820 0.056 0.000 1.872 319 A HA -0.061 4.260 4.320 0.002 0.000 0.214 319 A C 0.736 178.344 177.584 0.039 0.000 1.187 319 A CA 0.890 52.955 52.037 0.046 0.000 0.614 319 A CB -0.153 18.864 19.000 0.029 0.000 0.826 319 A HN 0.393 nan 8.150 nan 0.000 0.442 320 L N 2.048 123.292 121.223 0.034 0.000 2.270 320 L HA 0.452 4.793 4.340 0.002 0.000 0.286 320 L C -0.175 176.719 176.870 0.041 0.000 1.059 320 L CA 0.583 55.438 54.840 0.025 0.000 0.839 320 L CB 0.686 42.754 42.059 0.015 0.000 1.221 320 L HN 0.225 nan 8.230 nan 0.000 0.431 321 T N 2.643 117.231 114.554 0.057 0.000 3.226 321 T HA 0.396 4.747 4.350 0.002 0.000 0.378 321 T C -1.937 172.817 174.700 0.090 0.000 1.380 321 T CA -1.497 60.654 62.100 0.085 0.000 1.396 321 T CB 0.830 69.776 68.868 0.130 0.000 1.044 321 T HN 0.378 nan 8.240 nan 0.000 0.586 322 P HA -0.140 nan 4.420 nan 0.000 0.218 322 P C 0.949 178.283 177.300 0.056 0.000 1.146 322 P CA 1.136 64.258 63.100 0.035 0.000 0.820 322 P CB 0.167 31.877 31.700 0.016 0.000 0.778 323 D N -2.236 118.214 120.400 0.084 0.000 2.219 323 D HA -0.141 4.501 4.640 0.002 0.000 0.205 323 D C 0.585 176.989 176.300 0.173 0.000 0.970 323 D CA 0.854 54.908 54.000 0.090 0.000 0.851 323 D CB -0.595 40.250 40.800 0.075 0.000 0.943 323 D HN 0.234 nan 8.370 nan 0.000 0.488 324 Y N 2.557 122.896 120.300 0.065 0.000 2.802 324 Y HA 0.171 4.722 4.550 0.002 0.000 0.330 324 Y C 1.075 177.025 175.900 0.084 0.000 1.193 324 Y CA -1.111 57.068 58.100 0.132 0.000 1.427 324 Y CB -0.513 38.043 38.460 0.160 0.000 1.357 324 Y HN -0.238 nan 8.280 nan 0.000 0.501 325 K N 1.060 121.510 120.400 0.084 0.000 2.097 325 K HA -0.247 4.074 4.320 0.002 0.000 0.214 325 K C 1.644 178.148 176.600 -0.160 0.000 1.052 325 K CA 2.486 58.744 56.287 -0.048 0.000 0.932 325 K CB -0.196 32.278 32.500 -0.042 0.000 0.716 325 K HN 0.501 nan 8.250 nan 0.000 0.455 326 T N 0.731 115.121 114.554 -0.273 0.000 2.849 326 T HA -0.148 4.203 4.350 0.002 0.000 0.270 326 T C 2.032 176.522 174.700 -0.350 0.000 1.066 326 T CA 1.588 63.513 62.100 -0.291 0.000 1.130 326 T CB -0.294 68.430 68.868 -0.240 0.000 0.864 326 T HN 0.453 nan 8.240 nan 0.000 0.481 327 S N 1.109 116.494 115.700 -0.525 0.000 2.447 327 S HA -0.015 4.456 4.470 0.002 0.000 0.233 327 S C 1.998 176.512 174.600 -0.144 0.000 1.006 327 S CA 0.449 58.458 58.200 -0.319 0.000 0.957 327 S CB -0.736 62.304 63.200 -0.266 0.000 0.773 327 S HN 0.539 nan 8.310 nan 0.000 0.507 328 I N 1.870 122.368 120.570 -0.122 0.000 2.142 328 I HA -0.133 4.039 4.170 0.002 0.000 0.240 328 I C 2.975 179.060 176.117 -0.053 0.000 1.078 328 I CA 1.497 62.758 61.300 -0.065 0.000 1.343 328 I CB -0.568 37.400 38.000 -0.052 0.000 1.046 328 I HN 0.480 nan 8.210 nan 0.000 0.405 329 A N 0.315 123.098 122.820 -0.061 0.000 2.178 329 A HA 0.049 4.370 4.320 0.002 0.000 0.211 329 A C 1.789 179.349 177.584 -0.041 0.000 1.157 329 A CA 0.405 52.416 52.037 -0.044 0.000 0.780 329 A CB -0.210 18.767 19.000 -0.039 0.000 0.828 329 A HN 0.346 nan 8.150 nan 0.000 0.476 330 R N 0.614 121.080 120.500 -0.056 0.000 2.694 330 R HA 0.190 4.531 4.340 0.002 0.000 0.334 330 R C -0.547 175.734 176.300 -0.032 0.000 1.143 330 R CA 0.400 56.475 56.100 -0.043 0.000 1.073 330 R CB 0.296 30.565 30.300 -0.051 0.000 1.366 330 R HN 0.450 nan 8.270 nan 0.000 0.577 331 S N -0.142 115.542 115.700 -0.026 0.000 2.521 331 S HA 0.591 5.062 4.470 0.002 0.000 0.295 331 S C -2.604 171.993 174.600 -0.005 0.000 1.098 331 S CA -1.784 56.410 58.200 -0.011 0.000 0.999 331 S CB 2.181 65.374 63.200 -0.010 0.000 1.034 331 S HN -0.125 nan 8.310 nan 0.000 0.483 332 P HA 0.361 nan 4.420 nan 0.000 0.269 332 P C 0.292 177.595 177.300 0.004 0.000 1.215 332 P CA -0.588 62.514 63.100 0.003 0.000 0.780 332 P CB 0.495 32.199 31.700 0.007 0.000 0.898 333 R N 0.018 120.520 120.500 0.004 0.000 2.282 333 R HA 0.145 4.487 4.340 0.002 0.000 0.195 333 R C 0.468 176.772 176.300 0.007 0.000 0.909 333 R CA 0.421 56.524 56.100 0.005 0.000 1.039 333 R CB 0.225 30.526 30.300 0.002 0.000 1.015 333 R HN 0.573 nan 8.270 nan 0.000 0.513 334 Q N 0.293 120.098 119.800 0.007 0.000 2.205 334 Q HA 0.483 4.824 4.340 0.002 0.000 0.249 334 Q C -0.364 175.643 176.000 0.012 0.000 0.948 334 Q CA -0.473 55.336 55.803 0.009 0.000 0.895 334 Q CB 1.546 30.289 28.738 0.008 0.000 1.249 334 Q HN 0.034 nan 8.270 nan 0.000 0.458 335 A N 1.929 124.757 122.820 0.013 0.000 2.445 335 A HA 0.306 4.627 4.320 0.002 0.000 0.242 335 A C 0.159 177.753 177.584 0.016 0.000 1.075 335 A CA -0.376 51.671 52.037 0.016 0.000 0.777 335 A CB 0.045 19.055 19.000 0.017 0.000 1.013 335 A HN 0.666 nan 8.150 nan 0.000 0.493 336 L N 1.771 123.005 121.223 0.018 0.000 2.461 336 L HA 0.158 4.500 4.340 0.002 0.000 0.272 336 L C -0.127 176.754 176.870 0.017 0.000 1.197 336 L CA -0.353 54.497 54.840 0.017 0.000 0.836 336 L CB 0.480 42.550 42.059 0.019 0.000 1.105 336 L HN 0.401 nan 8.230 nan 0.000 0.477 337 V N 2.192 122.115 119.914 0.016 0.000 2.383 337 V HA 0.139 4.260 4.120 0.002 0.000 0.275 337 V C 0.319 176.424 176.094 0.019 0.000 1.036 337 V CA -0.328 61.982 62.300 0.017 0.000 0.889 337 V CB 1.389 33.221 31.823 0.014 0.000 0.985 337 V HN 0.802 nan 8.190 nan 0.000 0.459 338 S N 6.751 122.464 115.700 0.022 0.000 2.545 338 S HA 0.643 5.115 4.470 0.002 0.000 0.275 338 S C -0.131 174.485 174.600 0.025 0.000 1.299 338 S CA -0.332 57.883 58.200 0.025 0.000 1.048 338 S CB 0.524 63.741 63.200 0.028 0.000 0.938 338 S HN 0.700 nan 8.310 nan 0.000 0.496 339 I N 0.197 120.783 120.570 0.027 0.000 2.730 339 I HA 0.667 4.839 4.170 0.002 0.000 0.298 339 I C -2.601 173.536 176.117 0.034 0.000 1.089 339 I CA -2.649 58.668 61.300 0.028 0.000 1.041 339 I CB 1.687 39.701 38.000 0.024 0.000 1.235 339 I HN 0.350 nan 8.210 nan 0.000 0.423 340 P HA 0.217 nan 4.420 nan 0.000 0.272 340 P C -1.128 176.199 177.300 0.045 0.000 1.223 340 P CA -0.127 62.998 63.100 0.041 0.000 0.784 340 P CB 0.701 32.423 31.700 0.036 0.000 0.923 341 Q N 0.514 120.349 119.800 0.057 0.000 2.314 341 Q HA 0.404 4.745 4.340 0.002 0.000 0.258 341 Q C 0.414 176.449 176.000 0.058 0.000 0.954 341 Q CA -0.110 55.736 55.803 0.071 0.000 0.890 341 Q CB 0.860 29.665 28.738 0.111 0.000 1.210 341 Q HN 0.649 nan 8.270 nan 0.000 0.410 342 S N 0.876 116.609 115.700 0.055 0.000 2.806 342 S HA 0.380 4.852 4.470 0.002 0.000 0.306 342 S C 0.600 175.230 174.600 0.049 0.000 1.167 342 S CA -0.879 57.347 58.200 0.043 0.000 0.847 342 S CB 0.425 63.644 63.200 0.031 0.000 1.216 342 S HN 0.740 nan 8.310 nan 0.000 0.532 343 I N 1.284 121.877 120.570 0.038 0.000 2.335 343 I HA -0.152 4.020 4.170 0.002 0.000 0.251 343 I C 2.094 178.230 176.117 0.032 0.000 1.129 343 I CA 1.546 62.868 61.300 0.037 0.000 1.402 343 I CB -0.324 37.690 38.000 0.023 0.000 1.069 343 I HN 0.720 nan 8.210 nan 0.000 0.424 344 S N 0.421 116.136 115.700 0.025 0.000 2.382 344 S HA -0.185 4.286 4.470 0.002 0.000 0.228 344 S C 1.687 176.294 174.600 0.012 0.000 1.027 344 S CA 1.707 59.916 58.200 0.016 0.000 0.991 344 S CB -0.168 63.039 63.200 0.013 0.000 0.823 344 S HN 0.530 nan 8.310 nan 0.000 0.469 345 E N 0.096 120.310 120.200 0.023 0.000 2.307 345 E HA 0.035 4.386 4.350 0.002 0.000 0.195 345 E C 2.063 178.670 176.600 0.013 0.000 0.975 345 E CA 0.960 57.367 56.400 0.012 0.000 0.878 345 E CB -0.197 29.519 29.700 0.026 0.000 0.845 345 E HN 0.590 nan 8.360 nan 0.000 0.488 346 T N -1.609 112.999 114.554 0.091 0.000 3.129 346 T HA 0.074 4.426 4.350 0.002 0.000 0.251 346 T C 0.779 175.580 174.700 0.168 0.000 1.117 346 T CA 0.297 62.531 62.100 0.223 0.000 1.034 346 T CB -0.403 68.653 68.868 0.313 0.000 0.968 346 T HN 0.120 nan 8.240 nan 0.000 0.526 347 T N -2.070 112.517 114.554 0.056 0.000 2.926 347 T HA 0.811 5.162 4.350 0.002 0.000 0.289 347 T C -0.047 174.642 174.700 -0.019 0.000 1.054 347 T CA -0.497 61.621 62.100 0.030 0.000 1.015 347 T CB 1.960 70.841 68.868 0.021 0.000 1.167 347 T HN 0.539 nan 8.240 nan 0.000 0.526 348 G N 0.462 109.244 108.800 -0.030 0.000 2.506 348 G HA2 0.630 4.592 3.960 0.002 0.000 0.292 348 G HA3 0.630 4.592 3.960 0.002 0.000 0.292 348 G C -3.134 171.698 174.900 -0.112 0.000 1.425 348 G CA -1.102 43.965 45.100 -0.056 0.000 0.788 348 G HN 0.793 nan 8.290 nan 0.000 0.490 349 P HA 0.201 nan 4.420 nan 0.000 0.271 349 P C -1.027 175.944 177.300 -0.549 0.000 1.218 349 P CA -0.359 62.473 63.100 -0.447 0.000 0.780 349 P CB 1.063 32.341 31.700 -0.704 0.000 0.901 350 N N 2.037 120.423 118.700 -0.524 0.000 2.446 350 N HA 0.162 4.903 4.740 0.002 0.000 0.265 350 N C -0.496 174.755 175.510 -0.432 0.000 0.975 350 N CA -0.461 52.387 53.050 -0.337 0.000 0.928 350 N CB 0.385 38.774 38.487 -0.164 0.000 1.160 350 N HN 0.141 nan 8.380 nan 0.000 0.495 351 F N 1.516 121.483 119.950 0.028 0.000 2.692 351 F HA 0.210 4.738 4.527 0.002 0.000 0.303 351 F C 2.165 178.000 175.800 0.058 0.000 1.114 351 F CA -0.245 57.792 58.000 0.060 0.000 1.361 351 F CB 0.097 39.183 39.000 0.144 0.000 1.063 351 F HN 0.432 nan 8.300 nan 0.000 0.550 352 S N -0.513 115.191 115.700 0.006 0.000 2.402 352 S HA -0.248 4.223 4.470 0.002 0.000 0.233 352 S C 1.315 175.784 174.600 -0.219 0.000 1.030 352 S CA 1.606 59.718 58.200 -0.147 0.000 1.003 352 S CB -0.485 62.483 63.200 -0.386 0.000 0.813 352 S HN 0.589 nan 8.310 nan 0.000 0.477 353 H N -0.876 118.265 119.070 0.119 0.000 2.549 353 H HA 0.354 4.911 4.556 0.003 0.000 0.279 353 H C -0.040 175.294 175.328 0.009 0.000 1.018 353 H CA -0.667 55.420 56.048 0.065 0.000 1.175 353 H CB 0.187 29.966 29.762 0.028 0.000 1.485 353 H HN 0.161 nan 8.280 nan 0.000 0.543 354 L N 1.520 122.760 121.223 0.028 0.000 2.456 354 L HA 0.230 4.572 4.340 0.002 0.000 0.272 354 L C 0.929 177.545 176.870 -0.424 0.000 1.189 354 L CA 0.074 54.758 54.840 -0.261 0.000 0.846 354 L CB 0.636 42.416 42.059 -0.465 0.000 1.111 354 L HN 0.197 nan 8.230 nan 0.000 0.475 355 G N 4.735 113.334 108.800 -0.334 0.000 2.639 355 G HA2 0.316 4.278 3.960 0.002 0.000 0.312 355 G HA3 0.316 4.278 3.960 0.002 0.000 0.312 355 G C -0.639 174.112 174.900 -0.248 0.000 0.911 355 G CA -0.387 44.600 45.100 -0.188 0.000 1.410 355 G HN 0.410 nan 8.290 nan 0.000 0.469 356 F N 1.617 121.586 119.950 0.032 0.000 2.412 356 F HA 0.448 4.977 4.527 0.003 0.000 0.348 356 F C 1.332 177.138 175.800 0.009 0.000 1.102 356 F CA -0.348 57.666 58.000 0.023 0.000 1.196 356 F CB 1.287 40.298 39.000 0.019 0.000 1.144 356 F HN 0.453 nan 8.300 nan 0.000 0.541 357 G N 0.938 109.856 108.800 0.197 0.000 2.569 357 G HA2 0.373 4.334 3.960 0.002 0.000 0.249 357 G HA3 0.373 4.334 3.960 0.002 0.000 0.249 357 G C 0.792 175.726 174.900 0.057 0.000 1.216 357 G CA -0.162 44.991 45.100 0.089 0.000 0.845 357 G HN 0.931 nan 8.290 nan 0.000 0.568 358 A N 0.572 123.325 122.820 -0.111 0.000 1.978 358 A HA -0.075 4.246 4.320 0.002 0.000 0.220 358 A C 1.466 178.850 177.584 -0.332 0.000 1.170 358 A CA 1.339 53.203 52.037 -0.288 0.000 0.636 358 A CB -0.288 18.379 19.000 -0.555 0.000 0.810 358 A HN 0.654 nan 8.150 nan 0.000 0.448 359 H N -1.180 118.004 119.070 0.190 0.000 2.475 359 H HA 0.165 4.723 4.556 0.002 0.000 0.276 359 H C 0.193 175.640 175.328 0.197 0.000 1.126 359 H CA -0.274 55.871 56.048 0.161 0.000 1.023 359 H CB 0.006 29.813 29.762 0.074 0.000 1.669 359 H HN 0.379 nan 8.280 nan 0.000 0.573 360 D N 0.463 121.074 120.400 0.351 0.000 2.149 360 D HA -0.155 4.487 4.640 0.002 0.000 0.198 360 D C 1.836 178.362 176.300 0.378 0.000 0.990 360 D CA 1.429 55.624 54.000 0.326 0.000 0.839 360 D CB -0.040 40.959 40.800 0.333 0.000 0.948 360 D HN 0.769 nan 8.370 nan 0.000 0.460 361 H N -2.537 116.664 119.070 0.218 0.000 2.551 361 H HA 0.237 4.794 4.556 0.002 0.000 0.271 361 H C -0.276 175.252 175.328 0.332 0.000 0.984 361 H CA -0.318 55.916 56.048 0.310 0.000 1.164 361 H CB 0.322 30.084 29.762 -0.000 0.000 1.437 361 H HN -0.192 nan 8.280 nan 0.000 0.550 362 D N 1.171 121.446 120.400 -0.210 0.000 2.477 362 D HA 0.078 4.719 4.640 0.002 0.000 0.239 362 D C 0.409 176.721 176.300 0.020 0.000 1.102 362 D CA -0.620 53.277 54.000 -0.171 0.000 0.901 362 D CB 0.974 41.595 40.800 -0.299 0.000 1.026 362 D HN 0.221 nan 8.370 nan 0.000 0.515 363 L N 3.158 124.431 121.223 0.083 0.000 2.549 363 L HA -0.033 4.308 4.340 0.002 0.000 0.229 363 L C 1.918 178.877 176.870 0.149 0.000 1.158 363 L CA 0.533 55.422 54.840 0.081 0.000 0.842 363 L CB -0.282 41.833 42.059 0.092 0.000 0.952 363 L HN 0.428 nan 8.230 nan 0.000 0.452 364 L N -1.485 119.811 121.223 0.121 0.000 2.209 364 L HA -0.009 4.332 4.340 0.002 0.000 0.207 364 L C 1.906 178.815 176.870 0.065 0.000 1.094 364 L CA 1.540 56.449 54.840 0.116 0.000 0.790 364 L CB -0.248 41.852 42.059 0.067 0.000 0.932 364 L HN 0.199 nan 8.230 nan 0.000 0.447 365 L N -0.818 120.405 121.223 -0.001 0.000 2.642 365 L HA 0.109 4.450 4.340 0.002 0.000 0.233 365 L C 1.535 178.409 176.870 0.007 0.000 1.077 365 L CA 0.199 54.999 54.840 -0.067 0.000 0.879 365 L CB -0.256 41.605 42.059 -0.330 0.000 1.151 365 L HN 0.333 nan 8.230 nan 0.000 0.495 366 N N 0.322 119.069 118.700 0.079 0.000 2.515 366 N HA -0.120 4.622 4.740 0.002 0.000 0.185 366 N C 0.336 175.929 175.510 0.137 0.000 1.109 366 N CA 0.365 53.493 53.050 0.131 0.000 0.903 366 N CB -0.071 38.506 38.487 0.151 0.000 0.969 366 N HN 0.171 nan 8.380 nan 0.000 0.450 372 L N 1.321 122.575 121.223 0.051 0.000 2.325 372 L HA 0.619 4.960 4.340 0.002 0.000 0.279 372 L C -1.858 175.051 176.870 0.066 0.000 1.054 372 L CA -2.046 52.827 54.840 0.056 0.000 0.804 372 L CB 1.186 43.264 42.059 0.031 0.000 1.200 372 L HN 0.286 nan 8.230 nan 0.000 0.436 373 P HA 0.240 nan 4.420 nan 0.000 0.272 373 P C -0.648 176.638 177.300 -0.023 0.000 1.230 373 P CA -0.100 63.037 63.100 0.061 0.000 0.788 373 P CB 0.518 32.275 31.700 0.095 0.000 0.949 374 I N 1.164 121.695 120.570 -0.066 0.000 2.353 374 I HA 0.639 4.810 4.170 0.002 0.000 0.293 374 I C 0.912 176.941 176.117 -0.147 0.000 0.992 374 I CA 0.464 61.715 61.300 -0.081 0.000 1.268 374 I CB 0.835 38.800 38.000 -0.058 0.000 1.387 374 I HN 0.566 nan 8.210 nan 0.000 0.478 375 G N 4.546 113.272 108.800 -0.125 0.000 2.361 375 G HA2 0.017 3.979 3.960 0.002 0.000 0.305 375 G HA3 0.017 3.979 3.960 0.002 0.000 0.305 375 G C -1.439 173.393 174.900 -0.115 0.000 1.367 375 G CA -1.006 44.002 45.100 -0.154 0.000 0.951 375 G HN 0.538 nan 8.290 nan 0.000 0.615 376 E N 0.725 120.852 120.200 -0.121 0.000 2.265 376 E HA 0.289 4.640 4.350 0.002 0.000 0.272 376 E C 0.391 176.958 176.600 -0.055 0.000 1.067 376 E CA -0.051 56.302 56.400 -0.077 0.000 0.900 376 E CB 0.734 30.384 29.700 -0.083 0.000 1.017 376 E HN 0.361 nan 8.360 nan 0.000 0.431 377 R N 3.503 123.992 120.500 -0.019 0.000 2.370 377 R HA 0.298 4.639 4.340 0.002 0.000 0.309 377 R C 0.222 176.556 176.300 0.056 0.000 1.059 377 R CA 0.120 56.229 56.100 0.015 0.000 0.981 377 R CB -0.016 30.296 30.300 0.018 0.000 0.972 377 R HN 0.534 nan 8.270 nan 0.000 0.437 378 I N -0.848 119.778 120.570 0.093 0.000 2.994 378 I HA 0.532 4.704 4.170 0.002 0.000 0.306 378 I C -0.803 175.429 176.117 0.192 0.000 1.195 378 I CA -1.278 60.122 61.300 0.166 0.000 1.001 378 I CB 2.089 40.242 38.000 0.255 0.000 1.244 378 I HN 0.393 nan 8.210 nan 0.000 0.437 379 I N 4.085 124.782 120.570 0.212 0.000 2.377 379 I HA 0.441 4.612 4.170 0.002 0.000 0.293 379 I C -0.700 175.596 176.117 0.299 0.000 0.987 379 I CA -1.031 60.400 61.300 0.219 0.000 1.185 379 I CB 1.997 40.084 38.000 0.145 0.000 1.341 379 I HN 0.310 nan 8.210 nan 0.000 0.455 380 V N 6.182 126.316 119.914 0.366 0.000 2.334 380 V HA 0.745 4.867 4.120 0.002 0.000 0.281 380 V C 0.109 176.439 176.094 0.393 0.000 1.016 380 V CA -0.302 62.264 62.300 0.443 0.000 0.832 380 V CB 1.082 33.229 31.823 0.540 0.000 0.999 380 V HN 0.847 nan 8.190 nan 0.000 0.439 381 A N 3.644 126.563 122.820 0.166 0.000 2.479 381 A HA 1.084 5.405 4.320 0.002 0.000 0.296 381 A C 0.031 177.434 177.584 -0.301 0.000 1.121 381 A CA -0.055 51.855 52.037 -0.213 0.000 0.743 381 A CB 2.260 21.199 19.000 -0.102 0.000 1.323 381 A HN 1.387 nan 8.150 nan 0.000 0.415 382 G N -0.378 108.034 108.800 -0.646 0.000 2.348 382 G HA2 0.545 4.507 3.960 0.002 0.000 0.296 382 G HA3 0.545 4.507 3.960 0.002 0.000 0.296 382 G C -1.540 173.249 174.900 -0.186 0.000 1.258 382 G CA -0.580 44.374 45.100 -0.244 0.000 0.868 382 G HN 0.808 nan 8.290 nan 0.000 0.488 383 R N -0.967 119.491 120.500 -0.070 0.000 2.725 383 R HA 0.658 5.000 4.340 0.002 0.000 0.277 383 R C -1.439 174.827 176.300 -0.057 0.000 0.987 383 R CA -0.600 55.374 56.100 -0.210 0.000 0.901 383 R CB 2.429 32.435 30.300 -0.491 0.000 1.207 383 R HN 0.427 nan 8.270 nan 0.000 0.463 384 V N 4.796 124.686 119.914 -0.040 0.000 2.370 384 V HA 0.428 4.550 4.120 0.002 0.000 0.279 384 V C 0.045 176.104 176.094 -0.059 0.000 1.029 384 V CA -0.484 61.803 62.300 -0.021 0.000 0.870 384 V CB 1.175 33.017 31.823 0.033 0.000 0.984 384 V HN 0.582 nan 8.190 nan 0.000 0.451 385 V N 1.575 121.457 119.914 -0.053 0.000 3.141 385 V HA 0.865 4.986 4.120 0.002 0.000 0.312 385 V C -0.770 175.321 176.094 -0.004 0.000 1.157 385 V CA -0.858 61.421 62.300 -0.035 0.000 1.041 385 V CB 2.311 34.103 31.823 -0.053 0.000 1.071 385 V HN 0.777 nan 8.190 nan 0.000 0.441 386 D N 0.295 120.711 120.400 0.027 0.000 2.487 386 D HA 0.306 4.947 4.640 0.002 0.000 0.262 386 D C 0.770 177.060 176.300 -0.017 0.000 1.130 386 D CA -0.428 53.599 54.000 0.045 0.000 1.038 386 D CB 1.190 42.065 40.800 0.125 0.000 1.142 386 D HN 0.630 nan 8.370 nan 0.000 0.575 387 Q N -1.127 118.615 119.800 -0.097 0.000 2.297 387 Q HA -0.165 4.176 4.340 0.002 0.000 0.208 387 Q C 1.028 176.852 176.000 -0.293 0.000 0.981 387 Q CA 1.331 56.988 55.803 -0.243 0.000 0.876 387 Q CB -0.395 28.147 28.738 -0.327 0.000 0.921 387 Q HN 0.531 nan 8.270 nan 0.000 0.446 388 Y N -0.610 119.677 120.300 -0.021 0.000 2.546 388 Y HA 0.154 4.705 4.550 0.003 0.000 0.287 388 Y C 1.616 177.501 175.900 -0.024 0.000 1.158 388 Y CA 0.578 58.664 58.100 -0.024 0.000 1.307 388 Y CB 0.312 38.758 38.460 -0.023 0.000 1.036 388 Y HN 0.199 nan 8.280 nan 0.000 0.532 389 G N 0.598 109.442 108.800 0.074 0.000 2.132 389 G HA2 -0.305 3.656 3.960 0.002 0.000 0.234 389 G HA3 -0.305 3.656 3.960 0.002 0.000 0.234 389 G C 0.207 175.131 174.900 0.039 0.000 0.989 389 G CA 0.036 45.156 45.100 0.034 0.000 0.676 389 G HN 0.335 nan 8.290 nan 0.000 0.522 390 K N 1.161 121.602 120.400 0.069 0.000 2.234 390 K HA 0.493 4.815 4.320 0.002 0.000 0.282 390 K C -2.217 174.395 176.600 0.020 0.000 1.039 390 K CA -1.997 54.319 56.287 0.048 0.000 0.928 390 K CB 1.331 33.872 32.500 0.069 0.000 1.039 390 K HN 0.042 nan 8.250 nan 0.000 0.470 391 P HA -0.005 nan 4.420 nan 0.000 0.271 391 P C -0.870 176.427 177.300 -0.005 0.000 1.218 391 P CA -0.336 62.742 63.100 -0.037 0.000 0.780 391 P CB 0.732 32.398 31.700 -0.056 0.000 0.901 392 V N 5.080 124.989 119.914 -0.008 0.000 2.259 392 V HA 0.263 4.384 4.120 0.002 0.000 0.267 392 V C -1.801 174.307 176.094 0.023 0.000 1.051 392 V CA -1.691 60.624 62.300 0.026 0.000 0.830 392 V CB 0.800 32.648 31.823 0.042 0.000 1.080 392 V HN 0.578 nan 8.190 nan 0.000 0.467 393 P HA 0.284 nan 4.420 nan 0.000 0.281 393 P C -0.146 177.178 177.300 0.040 0.000 1.249 393 P CA -0.384 62.733 63.100 0.029 0.000 0.810 393 P CB 0.547 32.262 31.700 0.025 0.000 1.008 394 N N -2.282 116.441 118.700 0.039 0.000 2.714 394 N HA -0.152 4.589 4.740 0.002 0.000 0.252 394 N C -0.290 175.272 175.510 0.087 0.000 1.014 394 N CA 0.837 53.916 53.050 0.048 0.000 0.735 394 N CB -1.579 36.927 38.487 0.030 0.000 0.924 394 N HN 0.453 nan 8.380 nan 0.000 0.540 395 T N 0.183 114.794 114.554 0.094 0.000 2.925 395 T HA 0.574 4.926 4.350 0.002 0.000 0.285 395 T C -0.516 174.271 174.700 0.145 0.000 1.021 395 T CA -0.738 61.444 62.100 0.136 0.000 1.042 395 T CB 1.099 70.030 68.868 0.106 0.000 1.037 395 T HN 0.222 nan 8.240 nan 0.000 0.481 396 L N 5.187 126.530 121.223 0.200 0.000 2.265 396 L HA 0.628 4.969 4.340 0.002 0.000 0.288 396 L C -1.090 175.839 176.870 0.098 0.000 1.058 396 L CA -0.102 54.817 54.840 0.132 0.000 0.809 396 L CB 0.721 42.799 42.059 0.033 0.000 1.179 396 L HN 0.358 nan 8.230 nan 0.000 0.429 397 V N 5.397 125.371 119.914 0.100 0.000 2.350 397 V HA 0.483 4.604 4.120 0.002 0.000 0.285 397 V C -0.252 175.970 176.094 0.212 0.000 1.014 397 V CA -0.623 61.767 62.300 0.149 0.000 0.831 397 V CB 1.283 33.172 31.823 0.109 0.000 1.000 397 V HN 0.788 nan 8.190 nan 0.000 0.433 398 E N 4.996 125.264 120.200 0.114 0.000 2.244 398 E HA 0.855 5.206 4.350 0.002 0.000 0.266 398 E C -0.727 175.768 176.600 -0.174 0.000 0.914 398 E CA -0.878 55.556 56.400 0.056 0.000 0.794 398 E CB 2.450 32.210 29.700 0.101 0.000 1.210 398 E HN 0.720 nan 8.360 nan 0.000 0.414 399 M N 0.132 119.553 119.600 -0.299 0.000 2.520 399 M HA 0.727 5.209 4.480 0.002 0.000 0.283 399 M C -1.952 174.284 176.300 -0.107 0.000 1.237 399 M CA -0.718 54.227 55.300 -0.592 0.000 0.885 399 M CB 1.260 32.959 32.600 -1.502 0.000 1.727 399 M HN 0.600 nan 8.290 nan 0.000 0.468 400 W N 0.692 121.819 121.300 -0.288 0.000 3.167 400 W HA 0.865 5.527 4.660 0.003 0.000 0.324 400 W C -1.825 174.702 176.519 0.013 0.000 1.230 400 W CA -0.406 56.862 57.345 -0.127 0.000 1.184 400 W CB 0.923 30.325 29.460 -0.096 0.000 1.414 400 W HN 1.193 nan 8.180 nan 0.000 0.551 401 Q N 1.383 121.287 119.800 0.174 0.000 2.804 401 Q HA 0.742 5.083 4.340 0.002 0.000 0.302 401 Q C -1.347 174.554 176.000 -0.164 0.000 0.885 401 Q CA -1.188 54.625 55.803 0.016 0.000 0.759 401 Q CB 1.232 29.897 28.738 -0.122 0.000 1.465 401 Q HN 0.957 nan 8.270 nan 0.000 0.432 402 A N 1.019 123.411 122.820 -0.715 0.000 2.246 402 A HA 0.591 4.912 4.320 0.002 0.000 0.291 402 A C -0.172 177.250 177.584 -0.271 0.000 1.103 402 A CA 0.021 51.579 52.037 -0.799 0.000 0.844 402 A CB 0.001 18.370 19.000 -1.052 0.000 1.136 402 A HN 0.804 nan 8.150 nan 0.000 0.500 403 N N -0.784 117.787 118.700 -0.216 0.000 2.366 403 N HA 0.372 5.113 4.740 0.002 0.000 0.277 403 N C 0.901 176.208 175.510 -0.339 0.000 1.275 403 N CA 0.224 53.059 53.050 -0.360 0.000 0.964 403 N CB 0.116 38.482 38.487 -0.202 0.000 1.167 403 N HN 0.632 nan 8.380 nan 0.000 0.568 404 A N -1.266 121.331 122.820 -0.372 0.000 2.084 404 A HA 0.006 4.328 4.320 0.002 0.000 0.221 404 A C 1.768 179.271 177.584 -0.135 0.000 1.161 404 A CA 1.783 53.666 52.037 -0.257 0.000 0.653 404 A CB -1.445 17.409 19.000 -0.243 0.000 0.802 404 A HN 0.833 nan 8.150 nan 0.000 0.457 405 G N -2.639 106.117 108.800 -0.074 0.000 3.088 405 G HA2 0.389 4.351 3.960 0.002 0.000 0.217 405 G HA3 0.389 4.351 3.960 0.002 0.000 0.217 405 G C 1.061 176.070 174.900 0.182 0.000 1.159 405 G CA 0.490 45.613 45.100 0.040 0.000 0.760 405 G HN 1.608 nan 8.290 nan 0.000 0.550 406 G N -0.411 108.448 108.800 0.099 0.000 2.141 406 G HA2 -0.237 3.724 3.960 0.002 0.000 0.231 406 G HA3 -0.237 3.724 3.960 0.002 0.000 0.231 406 G C 0.314 175.389 174.900 0.292 0.000 0.984 406 G CA 0.139 45.353 45.100 0.191 0.000 0.660 406 G HN 0.643 nan 8.290 nan 0.000 0.525 407 R N 0.227 120.830 120.500 0.172 0.000 2.221 407 R HA 0.653 4.995 4.340 0.002 0.000 0.327 407 R C -0.471 175.851 176.300 0.036 0.000 1.033 407 R CA -0.833 55.391 56.100 0.206 0.000 0.887 407 R CB -0.012 30.377 30.300 0.149 0.000 1.057 407 R HN 0.183 nan 8.270 nan 0.000 0.455 408 Y N 2.389 122.739 120.300 0.083 0.000 2.320 408 Y HA 0.358 4.909 4.550 0.002 0.000 0.324 408 Y C 0.841 176.779 175.900 0.063 0.000 1.190 408 Y CA -0.417 57.699 58.100 0.027 0.000 1.215 408 Y CB 1.285 39.707 38.460 -0.064 0.000 1.221 408 Y HN 0.390 nan 8.280 nan 0.000 0.486 409 R N 3.779 124.406 120.500 0.212 0.000 3.235 409 R HA 0.150 4.491 4.340 0.002 0.000 0.232 409 R C -1.427 174.967 176.300 0.156 0.000 1.475 409 R CA 0.007 56.171 56.100 0.107 0.000 1.405 409 R CB -0.478 29.792 30.300 -0.050 0.000 1.266 409 R HN 0.684 nan 8.270 nan 0.000 0.650 410 H N 2.121 121.227 119.070 0.061 0.000 3.026 410 H HA 0.106 4.663 4.556 0.003 0.000 0.352 410 H C -0.020 175.328 175.328 0.032 0.000 1.090 410 H CA -0.693 55.365 56.048 0.016 0.000 1.268 410 H CB 1.373 31.115 29.762 -0.032 0.000 1.816 410 H HN 0.395 nan 8.280 nan 0.000 0.518 411 K N 2.645 123.157 120.400 0.187 0.000 2.107 411 K HA -0.228 4.093 4.320 0.002 0.000 0.211 411 K C 1.011 177.766 176.600 0.257 0.000 1.049 411 K CA 2.277 58.661 56.287 0.162 0.000 0.927 411 K CB -0.066 32.447 32.500 0.022 0.000 0.714 411 K HN 0.504 nan 8.250 nan 0.000 0.452 412 N N 0.704 119.681 118.700 0.461 0.000 2.515 412 N HA -0.073 4.669 4.740 0.002 0.000 0.185 412 N C -0.263 175.312 175.510 0.108 0.000 1.109 412 N CA -0.048 53.111 53.050 0.182 0.000 0.903 412 N CB 0.098 38.634 38.487 0.081 0.000 0.969 412 N HN 0.168 nan 8.380 nan 0.000 0.450 413 D N 0.894 121.383 120.400 0.149 0.000 2.339 413 D HA 0.103 4.744 4.640 0.002 0.000 0.241 413 D C 0.300 176.733 176.300 0.220 0.000 1.183 413 D CA -0.225 53.898 54.000 0.205 0.000 0.859 413 D CB 0.530 41.486 40.800 0.259 0.000 1.067 413 D HN -0.089 nan 8.370 nan 0.000 0.484 414 R N 3.364 123.993 120.500 0.215 0.000 2.507 414 R HA 0.036 4.377 4.340 0.002 0.000 0.298 414 R C -0.066 176.362 176.300 0.213 0.000 0.999 414 R CA -0.595 55.608 56.100 0.172 0.000 1.082 414 R CB -0.794 29.577 30.300 0.119 0.000 1.246 414 R HN 0.461 nan 8.270 nan 0.000 0.553 415 Y N 2.985 123.368 120.300 0.137 0.000 2.702 415 Y HA -0.113 4.439 4.550 0.003 0.000 0.336 415 Y C 1.757 177.707 175.900 0.082 0.000 1.235 415 Y CA -0.495 57.657 58.100 0.085 0.000 1.492 415 Y CB 0.839 39.384 38.460 0.142 0.000 1.308 415 Y HN 0.034 nan 8.280 nan 0.000 0.589 416 L N 3.485 124.514 121.223 -0.323 0.000 2.362 416 L HA 0.149 4.491 4.340 0.002 0.000 0.219 416 L C 0.749 177.343 176.870 -0.462 0.000 1.134 416 L CA 1.218 55.858 54.840 -0.332 0.000 0.807 416 L CB -1.721 40.226 42.059 -0.186 0.000 0.927 416 L HN 0.664 nan 8.230 nan 0.000 0.447 417 A N 2.523 124.818 122.820 -0.875 0.000 2.498 417 A HA 0.437 4.759 4.320 0.002 0.000 0.239 417 A C -2.067 175.416 177.584 -0.168 0.000 1.068 417 A CA -0.929 50.852 52.037 -0.427 0.000 0.766 417 A CB -0.699 18.101 19.000 -0.334 0.000 1.003 417 A HN 0.312 nan 8.150 nan 0.000 0.497 418 P HA 0.283 nan 4.420 nan 0.000 0.274 418 P C -0.381 176.918 177.300 -0.001 0.000 1.237 418 P CA -0.210 62.870 63.100 -0.033 0.000 0.793 418 P CB 0.575 32.260 31.700 -0.026 0.000 0.977 419 L N 1.081 122.317 121.223 0.021 0.000 2.456 419 L HA 0.269 4.610 4.340 0.002 0.000 0.257 419 L C 0.970 177.859 176.870 0.032 0.000 1.162 419 L CA -0.038 54.823 54.840 0.035 0.000 0.808 419 L CB 0.199 42.285 42.059 0.046 0.000 1.136 419 L HN 0.363 nan 8.230 nan 0.000 0.466 420 D N 1.787 122.212 120.400 0.041 0.000 2.381 420 D HA 0.216 4.858 4.640 0.002 0.000 0.235 420 D C -1.794 174.570 176.300 0.106 0.000 1.068 420 D CA -2.094 51.941 54.000 0.059 0.000 0.832 420 D CB 1.874 42.696 40.800 0.036 0.000 1.101 420 D HN 0.142 nan 8.370 nan 0.000 0.515 421 P HA -0.101 nan 4.420 nan 0.000 0.221 421 P C 0.045 177.542 177.300 0.328 0.000 1.145 421 P CA 0.961 64.184 63.100 0.206 0.000 0.795 421 P CB 0.282 32.064 31.700 0.136 0.000 0.775 422 N N -2.113 116.754 118.700 0.279 0.000 2.235 422 N HA 0.164 4.906 4.740 0.002 0.000 0.209 422 N C -0.595 175.164 175.510 0.415 0.000 1.122 422 N CA -0.244 53.019 53.050 0.355 0.000 0.845 422 N CB 0.029 38.640 38.487 0.207 0.000 1.004 422 N HN 0.060 nan 8.380 nan 0.000 0.499 423 F N -0.564 119.379 119.950 -0.012 0.000 2.539 423 F HA 0.564 5.092 4.527 0.002 0.000 0.318 423 F C 0.892 176.173 175.800 -0.864 0.000 1.135 423 F CA -0.941 56.900 58.000 -0.264 0.000 0.915 423 F CB 1.471 40.379 39.000 -0.154 0.000 1.176 423 F HN -0.090 nan 8.300 nan 0.000 0.440 424 G N 1.819 109.775 108.800 -1.407 0.000 2.570 424 G HA2 0.371 4.332 3.960 0.002 0.000 0.209 424 G HA3 0.371 4.332 3.960 0.002 0.000 0.209 424 G C 0.937 175.324 174.900 -0.855 0.000 1.168 424 G CA 0.273 44.657 45.100 -1.194 0.000 0.831 424 G HN 1.725 nan 8.290 nan 0.000 0.564 425 G N -1.293 106.833 108.800 -1.123 0.000 2.141 425 G HA2 -0.034 3.927 3.960 0.002 0.000 0.195 425 G HA3 -0.034 3.927 3.960 0.002 0.000 0.195 425 G C -0.263 174.515 174.900 -0.204 0.000 1.012 425 G CA 0.010 44.723 45.100 -0.646 0.000 0.696 425 G HN 0.977 nan 8.290 nan 0.000 0.508 426 V N -0.455 119.350 119.914 -0.182 0.000 2.735 426 V HA 0.972 5.093 4.120 0.002 0.000 0.310 426 V C 0.624 176.695 176.094 -0.039 0.000 1.061 426 V CA 0.067 62.337 62.300 -0.050 0.000 0.913 426 V CB 1.938 33.748 31.823 -0.020 0.000 1.005 426 V HN 1.152 nan 8.190 nan 0.000 0.428 427 G N 3.281 112.057 108.800 -0.039 0.000 2.695 427 G HA2 0.880 4.841 3.960 0.002 0.000 0.290 427 G HA3 0.880 4.841 3.960 0.002 0.000 0.290 427 G C -1.442 173.581 174.900 0.205 0.000 1.410 427 G CA -0.970 44.191 45.100 0.102 0.000 0.844 427 G HN 0.895 nan 8.290 nan 0.000 0.478 428 R N -1.927 118.859 120.500 0.477 0.000 2.629 428 R HA 0.745 5.087 4.340 0.002 0.000 0.266 428 R C -1.545 174.938 176.300 0.305 0.000 1.051 428 R CA -0.845 55.501 56.100 0.410 0.000 0.895 428 R CB 1.343 31.817 30.300 0.291 0.000 1.246 428 R HN 1.014 nan 8.270 nan 0.000 0.459 429 C N 2.673 122.023 119.300 0.085 0.000 3.006 429 C HA 0.578 5.039 4.460 0.002 0.000 0.359 429 C C -1.541 173.290 174.990 -0.265 0.000 1.103 429 C CA -0.738 58.120 59.018 -0.267 0.000 1.286 429 C CB 1.517 28.961 27.740 -0.494 0.000 1.694 429 C HN 0.928 nan 8.230 nan 0.000 0.511 430 L N 5.498 126.446 121.223 -0.458 0.000 2.275 430 L HA 0.612 4.953 4.340 0.002 0.000 0.288 430 L C 1.094 177.889 176.870 -0.126 0.000 1.046 430 L CA 0.678 55.356 54.840 -0.270 0.000 0.805 430 L CB 1.719 43.551 42.059 -0.378 0.000 1.193 430 L HN 0.944 nan 8.230 nan 0.000 0.426 431 T N 0.350 114.896 114.554 -0.014 0.000 2.856 431 T HA 0.280 4.631 4.350 0.002 0.000 0.306 431 T C 0.078 174.790 174.700 0.019 0.000 1.062 431 T CA -0.563 61.562 62.100 0.041 0.000 1.083 431 T CB 0.566 69.481 68.868 0.080 0.000 0.984 431 T HN 0.677 nan 8.240 nan 0.000 0.542 432 D N 0.843 121.270 120.400 0.045 0.000 2.478 432 D HA 0.247 4.889 4.640 0.002 0.000 0.274 432 D C 1.364 177.696 176.300 0.052 0.000 1.234 432 D CA -0.770 53.258 54.000 0.046 0.000 1.069 432 D CB -0.149 40.691 40.800 0.067 0.000 1.113 432 D HN 0.403 nan 8.370 nan 0.000 0.571 433 S N -1.117 114.616 115.700 0.055 0.000 2.419 433 S HA -0.135 4.337 4.470 0.002 0.000 0.235 433 S C 0.898 175.532 174.600 0.057 0.000 1.019 433 S CA 1.138 59.367 58.200 0.049 0.000 0.982 433 S CB -0.274 62.954 63.200 0.047 0.000 0.789 433 S HN 0.496 nan 8.310 nan 0.000 0.490 434 D N -0.250 120.209 120.400 0.099 0.000 2.369 434 D HA 0.243 4.885 4.640 0.002 0.000 0.211 434 D C 1.318 177.544 176.300 -0.123 0.000 1.077 434 D CA 0.555 54.605 54.000 0.083 0.000 0.842 434 D CB 0.597 41.593 40.800 0.326 0.000 0.947 434 D HN 0.483 nan 8.370 nan 0.000 0.509 435 G N 0.961 109.708 108.800 -0.089 0.000 2.157 435 G HA2 -0.287 3.675 3.960 0.002 0.000 0.248 435 G HA3 -0.287 3.675 3.960 0.002 0.000 0.248 435 G C -0.025 174.751 174.900 -0.206 0.000 0.979 435 G CA -0.225 44.784 45.100 -0.151 0.000 0.650 435 G HN 0.266 nan 8.290 nan 0.000 0.529 436 Y N 0.278 120.599 120.300 0.036 0.000 2.309 436 Y HA 0.558 5.110 4.550 0.002 0.000 0.327 436 Y C 0.696 176.618 175.900 0.038 0.000 1.172 436 Y CA -0.024 58.076 58.100 -0.001 0.000 1.280 436 Y CB 0.530 38.958 38.460 -0.053 0.000 1.234 436 Y HN 0.458 nan 8.280 nan 0.000 0.512 437 Y N -0.729 119.647 120.300 0.126 0.000 2.609 437 Y HA 0.840 5.391 4.550 0.002 0.000 0.342 437 Y C -1.017 174.873 175.900 -0.016 0.000 1.058 437 Y CA -1.527 56.562 58.100 -0.019 0.000 1.055 437 Y CB 1.775 40.228 38.460 -0.012 0.000 1.292 437 Y HN 0.492 nan 8.280 nan 0.000 0.476 438 S N 1.316 116.959 115.700 -0.096 0.000 2.542 438 S HA 0.773 5.245 4.470 0.002 0.000 0.276 438 S C -1.973 172.554 174.600 -0.122 0.000 1.148 438 S CA -0.745 57.415 58.200 -0.067 0.000 0.886 438 S CB 0.937 64.124 63.200 -0.021 0.000 1.109 438 S HN 0.643 nan 8.310 nan 0.000 0.458 439 F N 0.919 121.077 119.950 0.347 0.000 2.593 439 F HA 0.725 5.253 4.527 0.002 0.000 0.320 439 F C 0.429 176.335 175.800 0.177 0.000 1.060 439 F CA -0.796 57.367 58.000 0.270 0.000 0.940 439 F CB 2.025 41.177 39.000 0.254 0.000 1.268 439 F HN 0.675 nan 8.300 nan 0.000 0.475 440 R N 1.302 121.979 120.500 0.296 0.000 2.476 440 R HA 0.673 5.015 4.340 0.002 0.000 0.305 440 R C -1.111 175.301 176.300 0.187 0.000 0.965 440 R CA 0.018 56.226 56.100 0.180 0.000 0.867 440 R CB 1.921 32.269 30.300 0.079 0.000 1.176 440 R HN 0.909 nan 8.270 nan 0.000 0.447 441 T N 2.819 117.484 114.554 0.185 0.000 2.637 441 T HA 0.518 4.869 4.350 0.002 0.000 0.303 441 T C -1.562 173.201 174.700 0.105 0.000 1.288 441 T CA -0.537 61.679 62.100 0.194 0.000 1.040 441 T CB 0.774 69.764 68.868 0.204 0.000 1.644 441 T HN 0.494 nan 8.240 nan 0.000 0.480 442 I N -0.069 120.514 120.570 0.022 0.000 2.646 442 I HA 0.693 4.865 4.170 0.002 0.000 0.299 442 I C -0.281 175.719 176.117 -0.196 0.000 1.036 442 I CA -1.050 60.168 61.300 -0.136 0.000 1.074 442 I CB 1.417 39.249 38.000 -0.279 0.000 1.258 442 I HN 0.571 nan 8.210 nan 0.000 0.430 443 K N 5.838 126.097 120.400 -0.235 0.000 2.436 443 K HA 0.289 4.611 4.320 0.002 0.000 0.282 443 K C -2.215 174.154 176.600 -0.385 0.000 1.044 443 K CA -1.279 54.770 56.287 -0.396 0.000 1.028 443 K CB 0.389 32.594 32.500 -0.492 0.000 0.919 443 K HN 0.532 nan 8.250 nan 0.000 0.474 444 P HA 0.095 nan 4.420 nan 0.000 0.274 444 P C -0.339 176.801 177.300 -0.268 0.000 1.237 444 P CA -0.410 62.501 63.100 -0.316 0.000 0.793 444 P CB 1.019 32.539 31.700 -0.300 0.000 0.977 445 G N 1.191 109.882 108.800 -0.181 0.000 2.434 445 G HA2 0.549 4.511 3.960 0.002 0.000 0.330 445 G HA3 0.549 4.511 3.960 0.002 0.000 0.330 445 G C -2.678 172.243 174.900 0.034 0.000 1.155 445 G CA -1.664 43.397 45.100 -0.065 0.000 0.917 445 G HN 0.313 nan 8.290 nan 0.000 0.493 446 P HA 0.125 nan 4.420 nan 0.000 0.269 446 P C -1.363 176.160 177.300 0.372 0.000 1.217 446 P CA 0.028 63.286 63.100 0.263 0.000 0.783 446 P CB 0.460 32.318 31.700 0.264 0.000 0.898 447 Y N 2.466 122.892 120.300 0.210 0.000 2.386 447 Y HA 0.439 4.990 4.550 0.002 0.000 0.334 447 Y C -2.735 173.077 175.900 -0.146 0.000 1.002 447 Y CA -2.778 55.308 58.100 -0.023 0.000 1.068 447 Y CB 1.932 40.429 38.460 0.061 0.000 1.203 447 Y HN 0.247 nan 8.280 nan 0.000 0.443 448 P HA 0.220 nan 4.420 nan 0.000 0.278 448 P C -1.215 175.599 177.300 -0.810 0.000 1.238 448 P CA 0.154 62.441 63.100 -1.356 0.000 0.794 448 P CB 1.028 31.591 31.700 -1.895 0.000 0.955 449 W N 1.431 122.311 121.300 -0.699 0.000 3.137 449 W HA 0.411 5.072 4.660 0.002 0.000 0.324 449 W C -0.946 175.430 176.519 -0.238 0.000 1.253 449 W CA -1.230 55.895 57.345 -0.367 0.000 1.183 449 W CB 0.495 29.896 29.460 -0.097 0.000 1.424 449 W HN 0.192 nan 8.180 nan 0.000 0.566 450 R N 2.801 123.205 120.500 -0.159 0.000 3.247 450 R HA 0.048 4.390 4.340 0.002 0.000 0.212 450 R C -0.086 175.968 176.300 -0.410 0.000 1.604 450 R CA 0.250 56.194 56.100 -0.260 0.000 1.279 450 R CB -0.223 30.014 30.300 -0.105 0.000 1.277 450 R HN 0.500 nan 8.270 nan 0.000 0.669 451 N N 0.349 118.593 118.700 -0.761 0.000 2.690 451 N HA 0.142 4.884 4.740 0.002 0.000 0.187 451 N C 0.576 175.819 175.510 -0.444 0.000 1.295 451 N CA 0.275 52.864 53.050 -0.769 0.000 1.100 451 N CB 0.186 37.783 38.487 -1.484 0.000 1.336 451 N HN 0.322 nan 8.380 nan 0.000 0.458 452 G N -0.372 108.168 108.800 -0.433 0.000 2.588 452 G HA2 0.306 4.267 3.960 0.002 0.000 0.281 452 G HA3 0.306 4.267 3.960 0.002 0.000 0.281 452 G C -1.815 172.943 174.900 -0.237 0.000 1.236 452 G CA -0.741 44.217 45.100 -0.237 0.000 0.969 452 G HN 0.325 nan 8.290 nan 0.000 0.504 453 P HA -0.025 nan 4.420 nan 0.000 0.222 453 P C 0.516 177.753 177.300 -0.105 0.000 1.147 453 P CA 1.087 64.118 63.100 -0.116 0.000 0.790 453 P CB 0.346 32.008 31.700 -0.064 0.000 0.780 454 N N -0.483 118.168 118.700 -0.083 0.000 2.646 454 N HA 0.069 4.811 4.740 0.002 0.000 0.296 454 N C -1.428 174.113 175.510 0.052 0.000 1.886 454 N CA -0.191 52.869 53.050 0.017 0.000 0.855 454 N CB -0.236 38.328 38.487 0.130 0.000 1.336 454 N HN -0.280 nan 8.380 nan 0.000 0.496 455 D N 0.337 120.626 120.400 -0.186 0.000 2.210 455 D HA 0.328 4.969 4.640 0.002 0.000 0.249 455 D C -0.679 175.558 176.300 -0.104 0.000 1.078 455 D CA 0.296 54.220 54.000 -0.128 0.000 0.875 455 D CB 0.628 41.114 40.800 -0.523 0.000 1.175 455 D HN 0.238 nan 8.370 nan 0.000 0.440 456 W N 2.204 123.653 121.300 0.250 0.000 2.781 456 W HA 0.320 4.982 4.660 0.002 0.000 0.333 456 W C 0.207 176.889 176.519 0.272 0.000 1.047 456 W CA -0.895 56.605 57.345 0.257 0.000 1.236 456 W CB 1.095 30.613 29.460 0.098 0.000 1.394 456 W HN -0.093 nan 8.180 nan 0.000 0.466 457 R N 2.857 123.572 120.500 0.358 0.000 2.490 457 R HA 0.325 4.666 4.340 0.002 0.000 0.280 457 R C -2.227 174.236 176.300 0.272 0.000 1.077 457 R CA -2.138 54.045 56.100 0.139 0.000 1.065 457 R CB -0.151 30.159 30.300 0.016 0.000 1.003 457 R HN 0.111 nan 8.270 nan 0.000 0.470 458 P HA 0.061 nan 4.420 nan 0.000 0.272 458 P C -0.642 176.886 177.300 0.381 0.000 1.230 458 P CA -0.284 62.958 63.100 0.236 0.000 0.788 458 P CB 0.471 32.265 31.700 0.156 0.000 0.949 459 A N 2.501 125.483 122.820 0.269 0.000 2.540 459 A HA 0.325 4.646 4.320 0.002 0.000 0.239 459 A C 0.345 178.142 177.584 0.356 0.000 1.061 459 A CA 0.633 52.778 52.037 0.180 0.000 0.758 459 A CB -0.721 18.276 19.000 -0.005 0.000 0.991 459 A HN 0.819 nan 8.150 nan 0.000 0.502 460 H N -0.484 118.626 119.070 0.067 0.000 3.037 460 H HA 0.582 5.139 4.556 0.002 0.000 0.336 460 H C -1.924 173.251 175.328 -0.257 0.000 1.323 460 H CA -1.042 54.895 56.048 -0.184 0.000 1.159 460 H CB 0.705 30.192 29.762 -0.458 0.000 1.882 460 H HN 0.460 nan 8.280 nan 0.000 0.535 461 I N 2.338 122.698 120.570 -0.350 0.000 2.441 461 I HA 0.211 4.383 4.170 0.002 0.000 0.295 461 I C 0.164 176.011 176.117 -0.451 0.000 0.994 461 I CA -0.739 60.354 61.300 -0.345 0.000 1.144 461 I CB 1.643 39.541 38.000 -0.169 0.000 1.314 461 I HN 0.435 nan 8.210 nan 0.000 0.445 462 H N 5.492 124.156 119.070 -0.677 0.000 2.582 462 H HA 0.380 4.938 4.556 0.003 0.000 0.345 462 H C -1.170 173.591 175.328 -0.946 0.000 1.104 462 H CA 0.137 55.569 56.048 -1.027 0.000 1.390 462 H CB 1.310 29.812 29.762 -2.100 0.000 1.461 462 H HN 0.293 nan 8.280 nan 0.000 0.551 463 F N -0.126 119.499 119.950 -0.542 0.000 2.576 463 F HA 0.464 4.993 4.527 0.003 0.000 0.313 463 F C 0.485 176.267 175.800 -0.029 0.000 1.078 463 F CA -0.635 57.221 58.000 -0.240 0.000 0.921 463 F CB 2.493 41.433 39.000 -0.100 0.000 1.232 463 F HN 0.571 nan 8.300 nan 0.000 0.459 464 G N 2.748 111.699 108.800 0.251 0.000 2.707 464 G HA2 0.697 4.658 3.960 0.002 0.000 0.299 464 G HA3 0.697 4.658 3.960 0.002 0.000 0.299 464 G C -1.933 173.084 174.900 0.196 0.000 1.442 464 G CA -0.511 44.740 45.100 0.252 0.000 1.009 464 G HN 0.383 nan 8.290 nan 0.000 0.515 465 I N 1.607 122.275 120.570 0.164 0.000 2.499 465 I HA 0.290 4.461 4.170 0.002 0.000 0.288 465 I C 1.230 177.417 176.117 0.117 0.000 1.048 465 I CA -0.650 60.730 61.300 0.132 0.000 1.062 465 I CB 2.172 40.238 38.000 0.111 0.000 1.238 465 I HN 0.558 nan 8.210 nan 0.000 0.426 466 S N 4.004 119.785 115.700 0.134 0.000 2.336 466 S HA 0.389 4.860 4.470 0.002 0.000 0.216 466 S C 1.152 175.815 174.600 0.105 0.000 1.032 466 S CA 0.491 58.790 58.200 0.165 0.000 0.973 466 S CB -0.751 62.638 63.200 0.315 0.000 0.888 466 S HN 1.499 nan 8.310 nan 0.000 0.455 467 G N 1.897 110.760 108.800 0.103 0.000 2.828 467 G HA2 -0.134 3.828 3.960 0.002 0.000 0.463 467 G HA3 -0.134 3.828 3.960 0.002 0.000 0.463 467 G C -1.960 172.974 174.900 0.057 0.000 1.394 467 G CA -0.266 44.874 45.100 0.068 0.000 0.862 467 G HN 0.372 nan 8.290 nan 0.000 0.540 468 P HA 0.093 nan 4.420 nan 0.000 0.226 468 P C 0.848 178.152 177.300 0.006 0.000 1.153 468 P CA 1.945 65.091 63.100 0.076 0.000 0.777 468 P CB 0.009 31.828 31.700 0.198 0.000 0.794 469 S N -1.361 114.261 115.700 -0.131 0.000 2.688 469 S HA 0.357 4.828 4.470 0.002 0.000 0.275 469 S C 0.896 175.385 174.600 -0.186 0.000 1.175 469 S CA -0.686 57.401 58.200 -0.189 0.000 0.818 469 S CB 0.282 63.268 63.200 -0.356 0.000 1.157 469 S HN -0.027 nan 8.310 nan 0.000 0.482 470 I N -1.284 119.202 120.570 -0.141 0.000 2.676 470 I HA 0.258 4.429 4.170 0.002 0.000 0.259 470 I C 2.062 178.097 176.117 -0.137 0.000 1.194 470 I CA 1.101 62.345 61.300 -0.093 0.000 1.473 470 I CB -0.575 37.398 38.000 -0.046 0.000 1.096 470 I HN 0.659 nan 8.210 nan 0.000 0.443 471 A N 1.712 124.380 122.820 -0.253 0.000 2.014 471 A HA -0.100 4.222 4.320 0.002 0.000 0.218 471 A C 2.407 179.832 177.584 -0.265 0.000 1.163 471 A CA 1.862 53.741 52.037 -0.262 0.000 0.652 471 A CB -1.025 17.765 19.000 -0.350 0.000 0.808 471 A HN 0.635 nan 8.150 nan 0.000 0.449 472 T N -2.654 111.700 114.554 -0.334 0.000 3.057 472 T HA 0.126 4.477 4.350 0.002 0.000 0.254 472 T C 0.883 175.545 174.700 -0.064 0.000 1.094 472 T CA 0.474 62.462 62.100 -0.186 0.000 1.088 472 T CB -0.341 68.407 68.868 -0.199 0.000 0.934 472 T HN 0.276 nan 8.240 nan 0.000 0.497 473 K N 1.718 122.087 120.400 -0.052 0.000 2.511 473 K HA 0.318 4.639 4.320 0.002 0.000 0.280 473 K C -0.800 175.817 176.600 0.029 0.000 1.008 473 K CA -0.272 56.023 56.287 0.014 0.000 1.050 473 K CB -0.060 32.454 32.500 0.022 0.000 0.889 473 K HN 0.396 nan 8.250 nan 0.000 0.484 474 L N 5.067 126.331 121.223 0.068 0.000 2.466 474 L HA 0.579 4.921 4.340 0.002 0.000 0.258 474 L C -1.563 175.382 176.870 0.126 0.000 0.973 474 L CA -0.559 54.333 54.840 0.086 0.000 0.826 474 L CB 1.660 43.778 42.059 0.098 0.000 1.372 474 L HN 0.774 nan 8.230 nan 0.000 0.409 475 I N 3.082 123.732 120.570 0.133 0.000 2.474 475 I HA 0.633 4.805 4.170 0.002 0.000 0.294 475 I C -0.241 175.963 176.117 0.143 0.000 1.005 475 I CA -0.258 61.146 61.300 0.173 0.000 1.113 475 I CB 2.125 40.257 38.000 0.220 0.000 1.289 475 I HN 0.699 nan 8.210 nan 0.000 0.436 476 T N 4.444 119.073 114.554 0.126 0.000 2.645 476 T HA 0.464 4.816 4.350 0.002 0.000 0.300 476 T C -1.822 172.837 174.700 -0.068 0.000 1.210 476 T CA -0.482 61.655 62.100 0.061 0.000 1.034 476 T CB 1.925 70.855 68.868 0.102 0.000 1.537 476 T HN 0.600 nan 8.240 nan 0.000 0.492 477 Q N 1.226 120.899 119.800 -0.212 0.000 2.305 477 Q HA 0.549 4.890 4.340 0.002 0.000 0.271 477 Q C -1.313 174.207 176.000 -0.799 0.000 1.046 477 Q CA -0.662 54.813 55.803 -0.547 0.000 0.798 477 Q CB 2.940 31.236 28.738 -0.738 0.000 1.286 477 Q HN 0.638 nan 8.270 nan 0.000 0.435 478 L N 2.486 123.131 121.223 -0.964 0.000 2.312 478 L HA 0.524 4.866 4.340 0.002 0.000 0.281 478 L C -1.581 174.579 176.870 -1.184 0.000 1.070 478 L CA -0.448 53.626 54.840 -1.278 0.000 0.805 478 L CB 0.474 41.592 42.059 -1.569 0.000 1.174 478 L HN 0.605 nan 8.230 nan 0.000 0.434 479 Y N 3.353 123.316 120.300 -0.561 0.000 2.567 479 Y HA 0.513 5.065 4.550 0.003 0.000 0.333 479 Y C -0.611 174.954 175.900 -0.557 0.000 1.106 479 Y CA -0.544 57.331 58.100 -0.375 0.000 1.157 479 Y CB 1.478 39.837 38.460 -0.169 0.000 1.277 479 Y HN 0.371 nan 8.280 nan 0.000 0.490 480 F N 0.427 120.371 119.950 -0.009 0.000 2.420 480 F HA 0.255 4.783 4.527 0.002 0.000 0.342 480 F C 0.452 176.281 175.800 0.049 0.000 1.113 480 F CA -1.156 56.784 58.000 -0.100 0.000 1.059 480 F CB 1.115 39.956 39.000 -0.264 0.000 1.128 480 F HN 0.448 nan 8.300 nan 0.000 0.475 481 E N 1.962 122.333 120.200 0.285 0.000 2.529 481 E HA 0.216 4.567 4.350 0.002 0.000 0.259 481 E C 1.208 177.928 176.600 0.200 0.000 0.966 481 E CA 1.068 57.607 56.400 0.231 0.000 0.937 481 E CB 0.209 30.068 29.700 0.264 0.000 0.923 481 E HN 0.933 nan 8.360 nan 0.000 0.468 482 G N 4.099 112.975 108.800 0.126 0.000 2.205 482 G HA2 -0.313 3.649 3.960 0.002 0.000 0.261 482 G HA3 -0.313 3.649 3.960 0.002 0.000 0.261 482 G C 0.130 175.071 174.900 0.069 0.000 0.980 482 G CA 0.194 45.346 45.100 0.086 0.000 0.632 482 G HN 0.762 nan 8.290 nan 0.000 0.533 483 D N 1.770 122.223 120.400 0.088 0.000 2.502 483 D HA 0.201 4.843 4.640 0.002 0.000 0.249 483 D C 0.115 176.431 176.300 0.027 0.000 1.188 483 D CA -0.879 53.160 54.000 0.065 0.000 0.890 483 D CB 1.133 42.000 40.800 0.111 0.000 1.140 483 D HN 0.260 nan 8.370 nan 0.000 0.505 484 P HA -0.095 nan 4.420 nan 0.000 0.226 484 P C 1.714 179.007 177.300 -0.012 0.000 1.153 484 P CA 0.540 63.636 63.100 -0.007 0.000 0.777 484 P CB 0.332 32.022 31.700 -0.016 0.000 0.794 485 L N -0.987 120.235 121.223 -0.002 0.000 2.217 485 L HA -0.070 4.272 4.340 0.002 0.000 0.211 485 L C 2.636 179.489 176.870 -0.029 0.000 1.107 485 L CA 0.666 55.513 54.840 0.011 0.000 0.783 485 L CB -0.707 41.387 42.059 0.058 0.000 0.919 485 L HN -0.140 nan 8.230 nan 0.000 0.442 486 I N 0.716 121.244 120.570 -0.071 0.000 2.091 486 I HA -0.273 3.898 4.170 0.002 0.000 0.240 486 I C -0.377 175.640 176.117 -0.166 0.000 1.046 486 I CA 1.705 62.893 61.300 -0.186 0.000 1.306 486 I CB -1.736 36.147 38.000 -0.194 0.000 1.018 486 I HN 0.264 nan 8.210 nan 0.000 0.404 487 P HA -0.084 nan 4.420 nan 0.000 0.234 487 P C 1.390 178.660 177.300 -0.050 0.000 1.167 487 P CA 1.402 64.457 63.100 -0.076 0.000 0.763 487 P CB -0.061 31.610 31.700 -0.050 0.000 0.835 488 M N -2.294 117.287 119.600 -0.031 0.000 2.441 488 M HA 0.081 4.562 4.480 0.002 0.000 0.244 488 M C 0.576 176.895 176.300 0.032 0.000 1.122 488 M CA -0.057 55.249 55.300 0.010 0.000 1.041 488 M CB 0.059 32.680 32.600 0.036 0.000 1.438 488 M HN -0.134 nan 8.290 nan 0.000 0.484 489 C N 2.965 122.260 119.300 -0.009 0.000 2.482 489 C HA 0.213 4.674 4.460 0.002 0.000 0.378 489 C C -1.050 173.943 174.990 0.006 0.000 1.284 489 C CA -1.596 57.430 59.018 0.014 0.000 1.826 489 C CB 0.352 28.034 27.740 -0.097 0.000 2.473 489 C HN 0.270 nan 8.230 nan 0.000 0.562 490 P HA -0.079 nan 4.420 nan 0.000 0.218 490 P C 1.360 178.672 177.300 0.019 0.000 1.149 490 P CA 1.496 64.658 63.100 0.103 0.000 0.817 490 P CB 0.082 31.899 31.700 0.195 0.000 0.785 491 I N -1.240 119.265 120.570 -0.108 0.000 2.163 491 I HA -0.186 3.986 4.170 0.002 0.000 0.240 491 I C 2.275 178.282 176.117 -0.184 0.000 1.081 491 I CA 1.179 62.286 61.300 -0.321 0.000 1.353 491 I CB -0.819 36.837 38.000 -0.574 0.000 1.054 491 I HN -0.205 nan 8.210 nan 0.000 0.407 492 V N 1.064 120.853 119.914 -0.209 0.000 2.287 492 V HA -0.320 3.801 4.120 0.002 0.000 0.248 492 V C 2.229 178.234 176.094 -0.148 0.000 1.053 492 V CA 1.934 64.090 62.300 -0.241 0.000 1.027 492 V CB -0.739 30.828 31.823 -0.427 0.000 0.646 492 V HN 0.403 nan 8.190 nan 0.000 0.447 493 K N 0.923 121.259 120.400 -0.106 0.000 2.519 493 K HA -0.106 4.215 4.320 0.002 0.000 0.196 493 K C 2.135 178.718 176.600 -0.028 0.000 1.041 493 K CA 1.261 57.511 56.287 -0.061 0.000 0.954 493 K CB -0.306 32.174 32.500 -0.033 0.000 0.774 493 K HN 0.684 nan 8.250 nan 0.000 0.480 494 S N 0.805 116.496 115.700 -0.015 0.000 2.469 494 S HA -0.086 4.386 4.470 0.002 0.000 0.238 494 S C 0.883 175.480 174.600 -0.005 0.000 0.998 494 S CA 0.456 58.676 58.200 0.033 0.000 0.957 494 S CB -0.424 62.826 63.200 0.082 0.000 0.764 494 S HN 0.167 nan 8.310 nan 0.000 0.514 495 I N 1.918 122.453 120.570 -0.059 0.000 2.337 495 I HA 0.316 4.487 4.170 0.002 0.000 0.291 495 I C 1.414 177.462 176.117 -0.115 0.000 1.046 495 I CA -0.315 60.915 61.300 -0.117 0.000 1.324 495 I CB 1.191 39.075 38.000 -0.193 0.000 1.409 495 I HN 0.203 nan 8.210 nan 0.000 0.494 496 A N 5.326 128.090 122.820 -0.094 0.000 1.930 496 A HA -0.148 4.173 4.320 0.002 0.000 0.217 496 A C 1.138 178.668 177.584 -0.091 0.000 1.175 496 A CA 0.981 52.978 52.037 -0.067 0.000 0.627 496 A CB -0.422 18.562 19.000 -0.027 0.000 0.815 496 A HN 0.801 nan 8.150 nan 0.000 0.443 497 N N 0.319 118.927 118.700 -0.154 0.000 2.414 497 N HA 0.229 4.970 4.740 0.002 0.000 0.256 497 N C -1.703 173.680 175.510 -0.212 0.000 1.029 497 N CA -1.771 51.181 53.050 -0.163 0.000 0.948 497 N CB 1.452 39.818 38.487 -0.201 0.000 1.102 497 N HN 0.019 nan 8.380 nan 0.000 0.496 498 P HA -0.170 nan 4.420 nan 0.000 0.218 498 P C 0.440 177.682 177.300 -0.097 0.000 1.148 498 P CA 1.275 64.317 63.100 -0.097 0.000 0.822 498 P CB 0.391 32.064 31.700 -0.046 0.000 0.784 499 E N 0.020 120.178 120.200 -0.069 0.000 2.150 499 E HA -0.070 4.281 4.350 0.002 0.000 0.193 499 E C 2.273 178.815 176.600 -0.097 0.000 0.985 499 E CA 1.339 57.754 56.400 0.025 0.000 0.814 499 E CB -0.817 29.025 29.700 0.237 0.000 0.752 499 E HN 0.188 nan 8.360 nan 0.000 0.466 500 A N 0.084 122.557 122.820 -0.579 0.000 1.929 500 A HA -0.113 4.208 4.320 0.002 0.000 0.216 500 A C 2.375 179.726 177.584 -0.389 0.000 1.176 500 A CA 1.092 52.543 52.037 -0.976 0.000 0.628 500 A CB -0.521 17.417 19.000 -1.770 0.000 0.816 500 A HN 0.148 nan 8.150 nan 0.000 0.444 501 V N 0.259 120.006 119.914 -0.278 0.000 2.332 501 V HA -0.284 3.837 4.120 0.002 0.000 0.248 501 V C 2.649 178.712 176.094 -0.051 0.000 1.055 501 V CA 2.004 64.215 62.300 -0.147 0.000 1.038 501 V CB -0.811 30.923 31.823 -0.148 0.000 0.651 501 V HN 0.539 nan 8.190 nan 0.000 0.450 502 Q N -0.253 119.527 119.800 -0.034 0.000 2.181 502 Q HA -0.250 4.091 4.340 0.002 0.000 0.205 502 Q C 2.225 178.265 176.000 0.066 0.000 0.980 502 Q CA 1.484 57.302 55.803 0.025 0.000 0.862 502 Q CB -0.370 28.390 28.738 0.037 0.000 0.905 502 Q HN 0.687 nan 8.270 nan 0.000 0.429 503 Q N -0.236 119.605 119.800 0.068 0.000 2.364 503 Q HA -0.007 4.334 4.340 0.002 0.000 0.207 503 Q C 1.572 177.662 176.000 0.150 0.000 0.970 503 Q CA 0.456 56.318 55.803 0.098 0.000 0.888 503 Q CB 0.206 29.023 28.738 0.132 0.000 0.951 503 Q HN 0.368 nan 8.270 nan 0.000 0.469 504 L N 0.202 121.526 121.223 0.169 0.000 2.607 504 L HA 0.207 4.549 4.340 0.002 0.000 0.228 504 L C 0.321 177.302 176.870 0.186 0.000 1.123 504 L CA -0.099 54.893 54.840 0.253 0.000 0.890 504 L CB 0.385 42.577 42.059 0.223 0.000 1.103 504 L HN 0.080 nan 8.230 nan 0.000 0.468 505 I N 0.962 121.631 120.570 0.166 0.000 2.297 505 I HA 0.270 4.441 4.170 0.002 0.000 0.291 505 I C 0.680 176.869 176.117 0.120 0.000 1.033 505 I CA -0.364 60.995 61.300 0.098 0.000 1.253 505 I CB 1.269 39.325 38.000 0.093 0.000 1.396 505 I HN -0.041 nan 8.210 nan 0.000 0.476 506 A N 7.974 130.790 122.820 -0.007 0.000 2.425 506 A HA 0.412 4.734 4.320 0.002 0.000 0.249 506 A C -0.032 177.705 177.584 0.256 0.000 1.084 506 A CA -0.379 51.723 52.037 0.108 0.000 0.781 506 A CB 0.341 19.259 19.000 -0.136 0.000 1.019 506 A HN 0.596 nan 8.150 nan 0.000 0.490 507 K N 1.631 122.193 120.400 0.271 0.000 2.164 507 K HA 0.355 4.676 4.320 0.002 0.000 0.258 507 K C -0.677 175.973 176.600 0.084 0.000 0.951 507 K CA -0.937 55.473 56.287 0.204 0.000 0.844 507 K CB 1.890 34.455 32.500 0.108 0.000 1.099 507 K HN 0.573 nan 8.250 nan 0.000 0.435 508 L N 2.242 123.409 121.223 -0.092 0.000 2.540 508 L HA -0.036 4.306 4.340 0.002 0.000 0.276 508 L C -0.163 176.561 176.870 -0.243 0.000 1.212 508 L CA 0.916 55.462 54.840 -0.490 0.000 0.893 508 L CB -0.073 41.808 42.059 -0.298 0.000 1.138 508 L HN 0.528 nan 8.230 nan 0.000 0.491 509 D N 4.902 125.142 120.400 -0.267 0.000 2.412 509 D HA 0.165 4.806 4.640 0.002 0.000 0.276 509 D C 0.854 177.094 176.300 -0.100 0.000 1.196 509 D CA -0.362 53.570 54.000 -0.114 0.000 0.905 509 D CB 0.603 41.374 40.800 -0.047 0.000 1.081 509 D HN 0.479 nan 8.370 nan 0.000 0.502 510 M N 1.004 120.551 119.600 -0.089 0.000 2.267 510 M HA -0.113 4.368 4.480 0.002 0.000 0.263 510 M C 1.240 177.515 176.300 -0.041 0.000 1.063 510 M CA 0.873 56.135 55.300 -0.063 0.000 1.090 510 M CB -0.713 31.856 32.600 -0.051 0.000 1.392 510 M HN 0.379 nan 8.290 nan 0.000 0.422 511 N N 0.407 119.085 118.700 -0.036 0.000 2.381 511 N HA -0.143 4.599 4.740 0.002 0.000 0.182 511 N C 1.132 176.626 175.510 -0.027 0.000 1.025 511 N CA 0.967 54.001 53.050 -0.027 0.000 0.888 511 N CB -0.339 38.133 38.487 -0.024 0.000 0.965 511 N HN 0.397 nan 8.380 nan 0.000 0.438 512 N N 0.329 119.013 118.700 -0.026 0.000 2.282 512 N HA 0.144 4.885 4.740 0.002 0.000 0.185 512 N C -0.160 175.345 175.510 -0.007 0.000 1.099 512 N CA -0.153 52.886 53.050 -0.018 0.000 0.878 512 N CB 0.319 38.800 38.487 -0.011 0.000 0.993 512 N HN 0.132 nan 8.380 nan 0.000 0.481 513 A N 0.260 123.072 122.820 -0.013 0.000 2.425 513 A HA 0.302 4.623 4.320 0.002 0.000 0.242 513 A C -0.141 177.443 177.584 -0.000 0.000 1.077 513 A CA -0.152 51.882 52.037 -0.004 0.000 0.781 513 A CB 0.107 19.097 19.000 -0.017 0.000 1.020 513 A HN 0.233 nan 8.150 nan 0.000 0.494 514 N N 1.833 120.538 118.700 0.008 0.000 2.485 514 N HA 0.390 5.131 4.740 0.002 0.000 0.243 514 N C -2.832 172.681 175.510 0.005 0.000 0.987 514 N CA -1.501 51.554 53.050 0.008 0.000 0.940 514 N CB 0.917 39.413 38.487 0.015 0.000 1.122 514 N HN 0.278 nan 8.380 nan 0.000 0.509 515 P HA -0.034 nan 4.420 nan 0.000 0.263 515 P C 0.407 177.708 177.300 0.001 0.000 1.175 515 P CA 0.272 63.371 63.100 -0.001 0.000 0.761 515 P CB 0.369 32.067 31.700 -0.003 0.000 0.794 516 M N -0.420 119.181 119.600 0.001 0.000 2.762 516 M HA -0.251 4.230 4.480 0.002 0.000 0.190 516 M C 0.305 176.608 176.300 0.004 0.000 0.586 516 M CA 1.388 56.689 55.300 0.001 0.000 0.620 516 M CB -2.196 30.405 32.600 0.001 0.000 2.269 516 M HN 0.496 nan 8.290 nan 0.000 0.563 517 D N -0.353 120.051 120.400 0.007 0.000 3.118 517 D HA 0.259 4.900 4.640 0.002 0.000 0.222 517 D C 0.140 176.450 176.300 0.016 0.000 1.470 517 D CA 1.602 55.608 54.000 0.011 0.000 1.347 517 D CB 0.767 41.575 40.800 0.013 0.000 1.221 517 D HN 0.592 nan 8.370 nan 0.000 0.326 518 C N 0.642 119.955 119.300 0.021 0.000 3.170 518 C HA 0.774 5.236 4.460 0.002 0.000 0.319 518 C C 0.066 175.077 174.990 0.034 0.000 1.260 518 C CA -1.301 57.737 59.018 0.033 0.000 1.374 518 C CB 0.299 28.068 27.740 0.048 0.000 1.739 518 C HN 0.347 nan 8.230 nan 0.000 0.479 519 L N 1.714 122.965 121.223 0.047 0.000 2.490 519 L HA 0.760 5.102 4.340 0.002 0.000 0.245 519 L C 0.699 177.607 176.870 0.063 0.000 1.185 519 L CA 0.077 54.936 54.840 0.031 0.000 0.813 519 L CB 0.977 43.055 42.059 0.032 0.000 1.233 519 L HN 1.105 nan 8.230 nan 0.000 0.489 520 A N -0.000 122.816 122.820 -0.006 0.000 2.549 520 A HA 0.705 5.026 4.320 0.002 0.000 0.297 520 A C -1.945 175.573 177.584 -0.110 0.000 1.061 520 A CA -0.360 51.705 52.037 0.047 0.000 0.690 520 A CB 1.166 20.190 19.000 0.039 0.000 1.287 520 A HN 0.464 nan 8.150 nan 0.000 0.402 521 Y N 0.081 120.462 120.300 0.136 0.000 2.462 521 Y HA 0.709 5.260 4.550 0.002 0.000 0.346 521 Y C 0.278 176.253 175.900 0.125 0.000 0.976 521 Y CA -0.490 57.696 58.100 0.142 0.000 1.044 521 Y CB 2.241 40.816 38.460 0.191 0.000 1.230 521 Y HN 0.768 nan 8.280 nan 0.000 0.455 522 R N 2.735 123.380 120.500 0.242 0.000 2.295 522 R HA 0.541 4.882 4.340 0.002 0.000 0.324 522 R C -2.242 174.218 176.300 0.267 0.000 0.968 522 R CA -0.525 55.685 56.100 0.183 0.000 0.837 522 R CB 0.390 30.752 30.300 0.103 0.000 1.133 522 R HN 0.543 nan 8.270 nan 0.000 0.450 523 F N 4.490 124.473 119.950 0.055 0.000 2.716 523 F HA 0.417 4.945 4.527 0.002 0.000 0.354 523 F C -1.289 174.551 175.800 0.067 0.000 1.168 523 F CA -1.045 56.964 58.000 0.015 0.000 1.045 523 F CB 1.164 40.123 39.000 -0.069 0.000 1.311 523 F HN 0.539 nan 8.300 nan 0.000 0.477 524 D N 6.548 126.754 120.400 -0.324 0.000 2.175 524 D HA 0.474 5.115 4.640 0.002 0.000 0.248 524 D C -0.133 175.832 176.300 -0.560 0.000 1.047 524 D CA 0.130 53.955 54.000 -0.293 0.000 0.883 524 D CB 2.355 43.066 40.800 -0.147 0.000 1.180 524 D HN 0.407 nan 8.370 nan 0.000 0.438 525 I N 1.115 121.466 120.570 -0.366 0.000 2.433 525 I HA 0.255 4.427 4.170 0.002 0.000 0.292 525 I C -0.459 175.563 176.117 -0.157 0.000 1.001 525 I CA -1.047 60.051 61.300 -0.337 0.000 1.119 525 I CB 2.118 39.960 38.000 -0.264 0.000 1.289 525 I HN -0.104 nan 8.210 nan 0.000 0.438 526 V N 7.025 126.868 119.914 -0.117 0.000 2.357 526 V HA 0.438 4.559 4.120 0.002 0.000 0.284 526 V C 0.181 176.270 176.094 -0.010 0.000 1.018 526 V CA -0.453 61.812 62.300 -0.058 0.000 0.841 526 V CB 1.431 33.218 31.823 -0.061 0.000 0.991 526 V HN 0.498 nan 8.190 nan 0.000 0.437 527 L N 4.029 125.258 121.223 0.010 0.000 2.365 527 L HA 0.613 4.955 4.340 0.002 0.000 0.267 527 L C 0.694 177.600 176.870 0.060 0.000 1.033 527 L CA -1.062 53.807 54.840 0.048 0.000 0.802 527 L CB 1.064 43.157 42.059 0.057 0.000 1.267 527 L HN 0.525 nan 8.230 nan 0.000 0.457 528 R N 0.414 120.970 120.500 0.093 0.000 2.583 528 R HA 0.088 4.430 4.340 0.002 0.000 0.274 528 R C 0.272 176.681 176.300 0.182 0.000 0.998 528 R CA -0.026 56.148 56.100 0.124 0.000 1.081 528 R CB -0.034 30.372 30.300 0.177 0.000 0.940 528 R HN 0.796 nan 8.270 nan 0.000 0.413 529 G N 1.787 110.618 108.800 0.052 0.000 2.398 529 G HA2 -0.015 3.947 3.960 0.002 0.000 0.246 529 G HA3 -0.015 3.947 3.960 0.002 0.000 0.246 529 G C -0.595 174.459 174.900 0.255 0.000 1.289 529 G CA -0.332 44.795 45.100 0.046 0.000 0.869 529 G HN 0.572 nan 8.290 nan 0.000 0.543 530 Q N 1.117 121.082 119.800 0.275 0.000 2.322 530 Q HA 0.543 4.884 4.340 0.002 0.000 0.265 530 Q C 0.054 175.974 176.000 -0.134 0.000 0.985 530 Q CA -0.906 54.805 55.803 -0.152 0.000 0.849 530 Q CB 1.093 29.737 28.738 -0.156 0.000 1.274 530 Q HN 0.768 nan 8.270 nan 0.000 0.449 531 R N 0.244 120.577 120.500 -0.279 0.000 2.867 531 R HA 0.754 5.096 4.340 0.002 0.000 0.268 531 R C -0.985 175.132 176.300 -0.305 0.000 1.014 531 R CA -0.887 55.035 56.100 -0.295 0.000 0.946 531 R CB 0.719 30.869 30.300 -0.250 0.000 1.208 531 R HN 0.400 nan 8.270 nan 0.000 0.477 532 K N 0.500 120.741 120.400 -0.266 0.000 2.168 532 K HA 0.273 4.595 4.320 0.002 0.000 0.258 532 K C 0.297 176.728 176.600 -0.283 0.000 1.010 532 K CA 0.034 56.187 56.287 -0.224 0.000 0.929 532 K CB 0.081 32.482 32.500 -0.165 0.000 0.998 532 K HN 0.773 nan 8.250 nan 0.000 0.479 533 T N -0.475 113.946 114.554 -0.222 0.000 2.868 533 T HA 0.530 4.881 4.350 0.002 0.000 0.292 533 T C 0.001 174.586 174.700 -0.192 0.000 1.028 533 T CA 0.026 61.989 62.100 -0.228 0.000 1.059 533 T CB 0.275 69.076 68.868 -0.113 0.000 0.991 533 T HN 1.095 nan 8.240 nan 0.000 0.531 534 H N -1.471 117.575 119.070 -0.040 0.000 3.038 534 H HA 0.430 4.987 4.556 0.002 0.000 0.362 534 H C -0.493 174.859 175.328 0.041 0.000 1.167 534 H CA -2.680 53.302 56.048 -0.109 0.000 1.197 534 H CB -0.358 29.369 29.762 -0.058 0.000 1.840 534 H HN 0.596 nan 8.280 nan 0.000 0.540 535 F N -0.603 119.434 119.950 0.145 0.000 3.056 535 F HA -0.267 4.261 4.527 0.002 0.000 0.266 535 F C 0.665 176.507 175.800 0.072 0.000 0.957 535 F CA 1.235 59.276 58.000 0.069 0.000 0.894 535 F CB -1.598 37.413 39.000 0.017 0.000 0.832 535 F HN 0.701 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.289 120.200 0.148 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 29.736 29.700 0.060 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440