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 2pcd_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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.054 122.871 122.820 -0.005 0.000 2.520 302 A HA 0.529 4.850 4.320 0.002 0.000 0.235 302 A C 0.496 178.084 177.584 0.006 0.000 1.065 302 A CA 0.973 53.010 52.037 0.000 0.000 0.764 302 A CB -0.527 18.473 19.000 -0.001 0.000 1.002 302 A HN 1.015 nan 8.150 nan 0.000 0.502 303 Q N 0.832 120.638 119.800 0.010 0.000 2.337 303 Q HA 0.482 4.823 4.340 0.002 0.000 0.266 303 Q C -0.531 175.479 176.000 0.016 0.000 1.023 303 Q CA -0.180 55.629 55.803 0.009 0.000 0.829 303 Q CB 1.145 29.885 28.738 0.002 0.000 1.306 303 Q HN 0.858 nan 8.270 nan 0.000 0.449 304 D N 1.138 121.546 120.400 0.013 0.000 2.688 304 D HA 0.044 4.685 4.640 0.002 0.000 0.228 304 D C 0.492 176.790 176.300 -0.004 0.000 1.116 304 D CA 0.327 54.337 54.000 0.016 0.000 1.023 304 D CB -0.107 40.703 40.800 0.018 0.000 1.100 304 D HN 0.664 nan 8.370 nan 0.000 0.487 305 N N -0.710 117.983 118.700 -0.013 0.000 2.388 305 N HA 0.035 4.776 4.740 0.002 0.000 0.176 305 N C -0.002 175.455 175.510 -0.089 0.000 1.062 305 N CA -0.241 52.782 53.050 -0.045 0.000 0.895 305 N CB 0.463 38.926 38.487 -0.040 0.000 1.018 305 N HN -0.055 nan 8.380 nan 0.000 0.456 306 S N -0.232 115.406 115.700 -0.104 0.000 2.664 306 S HA 0.588 5.059 4.470 0.002 0.000 0.304 306 S C -0.511 173.932 174.600 -0.263 0.000 1.099 306 S CA -0.838 57.210 58.200 -0.255 0.000 1.003 306 S CB 1.644 64.616 63.200 -0.380 0.000 1.092 306 S HN 0.069 nan 8.310 nan 0.000 0.525 307 R N 0.442 120.685 120.500 -0.429 0.000 2.744 307 R HA 0.539 4.880 4.340 0.002 0.000 0.279 307 R C -1.758 174.258 176.300 -0.474 0.000 0.977 307 R CA -0.484 55.459 56.100 -0.262 0.000 0.906 307 R CB 1.173 31.376 30.300 -0.162 0.000 1.197 307 R HN 0.529 nan 8.270 nan 0.000 0.463 308 F N 0.337 120.303 119.950 0.026 0.000 2.469 308 F HA 0.339 4.866 4.527 0.001 0.000 0.332 308 F C 0.618 176.445 175.800 0.046 0.000 1.103 308 F CA -0.966 57.062 58.000 0.047 0.000 0.979 308 F CB 1.620 40.644 39.000 0.040 0.000 1.137 308 F HN 0.017 nan 8.300 nan 0.000 0.463 309 V N 4.959 124.992 119.914 0.199 0.000 2.694 309 V HA -0.077 4.044 4.120 0.002 0.000 0.306 309 V C 0.622 176.781 176.094 0.107 0.000 1.054 309 V CA -0.280 62.081 62.300 0.103 0.000 1.161 309 V CB -0.216 31.616 31.823 0.014 0.000 0.916 309 V HN 0.342 nan 8.190 nan 0.000 0.490 310 I N 4.946 125.563 120.570 0.078 0.000 2.815 310 I HA 0.070 4.241 4.170 0.002 0.000 0.291 310 I C 1.065 177.225 176.117 0.072 0.000 1.209 310 I CA 0.412 61.757 61.300 0.075 0.000 1.431 310 I CB -0.338 37.697 38.000 0.059 0.000 1.351 310 I HN 0.646 nan 8.210 nan 0.000 0.585 311 R N 3.094 123.647 120.500 0.089 0.000 2.590 311 R HA 0.026 4.367 4.340 0.002 0.000 0.274 311 R C -0.094 176.288 176.300 0.137 0.000 1.061 311 R CA -0.274 55.906 56.100 0.132 0.000 1.081 311 R CB 0.313 30.691 30.300 0.130 0.000 0.984 311 R HN 0.470 nan 8.270 nan 0.000 0.448 312 D N 2.118 122.626 120.400 0.179 0.000 2.428 312 D HA 0.073 4.714 4.640 0.002 0.000 0.221 312 D C 0.335 176.802 176.300 0.278 0.000 1.123 312 D CA -0.163 53.929 54.000 0.154 0.000 0.869 312 D CB 0.653 41.481 40.800 0.047 0.000 1.032 312 D HN 0.355 nan 8.370 nan 0.000 0.506 313 R N 2.424 123.052 120.500 0.213 0.000 2.339 313 R HA 0.074 4.415 4.340 0.002 0.000 0.199 313 R C 0.822 177.235 176.300 0.187 0.000 1.018 313 R CA 0.275 56.499 56.100 0.206 0.000 1.036 313 R CB 0.276 30.652 30.300 0.128 0.000 0.899 313 R HN 0.331 nan 8.270 nan 0.000 0.473 314 N N -0.637 118.176 118.700 0.187 0.000 2.356 314 N HA -0.087 4.654 4.740 0.002 0.000 0.178 314 N C 0.846 176.488 175.510 0.220 0.000 1.075 314 N CA 0.384 53.532 53.050 0.164 0.000 0.889 314 N CB 0.214 38.777 38.487 0.127 0.000 0.999 314 N HN 0.384 nan 8.380 nan 0.000 0.464 315 W N 1.835 123.141 121.300 0.009 0.000 2.526 315 W HA 0.023 4.683 4.660 -0.000 0.000 0.294 315 W C 0.338 176.806 176.519 -0.084 0.000 1.181 315 W CA 0.667 57.972 57.345 -0.066 0.000 1.373 315 W CB -0.136 29.244 29.460 -0.133 0.000 1.112 315 W HN -0.019 nan 8.180 nan 0.000 0.545 316 H N 1.578 120.748 119.070 0.166 0.000 2.679 316 H HA 0.101 4.658 4.556 0.003 0.000 0.369 316 H C -1.746 173.591 175.328 0.016 0.000 1.178 316 H CA -0.840 55.240 56.048 0.053 0.000 1.419 316 H CB 0.088 29.914 29.762 0.107 0.000 1.458 316 H HN -0.105 nan 8.280 nan 0.000 0.605 317 P HA 0.019 nan 4.420 nan 0.000 0.272 317 P C 0.139 177.502 177.300 0.105 0.000 1.223 317 P CA -0.290 62.859 63.100 0.082 0.000 0.784 317 P CB 1.246 32.991 31.700 0.076 0.000 0.923 318 K N 1.028 121.477 120.400 0.081 0.000 2.118 318 K HA 0.307 4.628 4.320 0.002 0.000 0.240 318 K C 1.515 178.156 176.600 0.069 0.000 1.035 318 K CA -0.330 56.001 56.287 0.073 0.000 0.899 318 K CB 0.304 32.840 32.500 0.059 0.000 1.085 318 K HN 0.430 nan 8.250 nan 0.000 0.498 319 A N 0.743 123.595 122.820 0.053 0.000 1.872 319 A HA -0.069 4.253 4.320 0.002 0.000 0.214 319 A C 0.779 178.385 177.584 0.037 0.000 1.187 319 A CA 0.930 52.993 52.037 0.043 0.000 0.614 319 A CB -0.121 18.896 19.000 0.027 0.000 0.826 319 A HN 0.399 nan 8.150 nan 0.000 0.442 320 L N 1.860 123.102 121.223 0.033 0.000 2.259 320 L HA 0.480 4.821 4.340 0.002 0.000 0.288 320 L C -0.178 176.716 176.870 0.041 0.000 1.051 320 L CA 0.572 55.426 54.840 0.024 0.000 0.824 320 L CB 0.932 42.999 42.059 0.013 0.000 1.206 320 L HN 0.223 nan 8.230 nan 0.000 0.429 321 T N 2.699 117.287 114.554 0.057 0.000 3.133 321 T HA 0.407 4.758 4.350 0.002 0.000 0.368 321 T C -2.040 172.713 174.700 0.090 0.000 1.190 321 T CA -1.489 60.661 62.100 0.084 0.000 1.282 321 T CB 0.949 69.894 68.868 0.129 0.000 1.042 321 T HN 0.386 nan 8.240 nan 0.000 0.536 322 P HA -0.117 nan 4.420 nan 0.000 0.218 322 P C 0.976 178.308 177.300 0.052 0.000 1.146 322 P CA 1.104 64.223 63.100 0.033 0.000 0.820 322 P CB 0.148 31.857 31.700 0.015 0.000 0.778 323 D N -2.215 118.232 120.400 0.078 0.000 2.219 323 D HA -0.148 4.493 4.640 0.002 0.000 0.205 323 D C 0.588 176.983 176.300 0.158 0.000 0.970 323 D CA 0.852 54.900 54.000 0.079 0.000 0.851 323 D CB -0.664 40.173 40.800 0.062 0.000 0.943 323 D HN 0.237 nan 8.370 nan 0.000 0.488 324 Y N 2.638 122.970 120.300 0.053 0.000 2.691 324 Y HA 0.156 4.707 4.550 0.002 0.000 0.338 324 Y C 1.082 177.026 175.900 0.074 0.000 1.148 324 Y CA -1.085 57.086 58.100 0.118 0.000 1.430 324 Y CB -0.389 38.161 38.460 0.151 0.000 1.303 324 Y HN -0.241 nan 8.280 nan 0.000 0.499 325 K N 1.306 121.754 120.400 0.080 0.000 2.107 325 K HA -0.216 4.105 4.320 0.002 0.000 0.211 325 K C 1.561 178.061 176.600 -0.167 0.000 1.049 325 K CA 2.391 58.646 56.287 -0.053 0.000 0.927 325 K CB -0.131 32.342 32.500 -0.046 0.000 0.714 325 K HN 0.532 nan 8.250 nan 0.000 0.452 326 T N 0.591 114.962 114.554 -0.306 0.000 2.962 326 T HA -0.119 4.232 4.350 0.002 0.000 0.270 326 T C 2.033 176.509 174.700 -0.373 0.000 1.088 326 T CA 1.426 63.334 62.100 -0.319 0.000 1.127 326 T CB -0.223 68.494 68.868 -0.252 0.000 0.883 326 T HN 0.405 nan 8.240 nan 0.000 0.493 327 S N 1.309 116.692 115.700 -0.528 0.000 2.447 327 S HA 0.000 4.471 4.470 0.002 0.000 0.233 327 S C 2.005 176.520 174.600 -0.142 0.000 1.006 327 S CA 0.320 58.339 58.200 -0.301 0.000 0.957 327 S CB -0.755 62.309 63.200 -0.227 0.000 0.773 327 S HN 0.516 nan 8.310 nan 0.000 0.507 328 I N 1.990 122.487 120.570 -0.122 0.000 2.163 328 I HA -0.159 4.012 4.170 0.002 0.000 0.243 328 I C 2.864 178.949 176.117 -0.054 0.000 1.085 328 I CA 1.566 62.826 61.300 -0.067 0.000 1.347 328 I CB -0.475 37.493 38.000 -0.054 0.000 1.044 328 I HN 0.488 nan 8.210 nan 0.000 0.408 329 A N 0.131 122.915 122.820 -0.061 0.000 2.275 329 A HA 0.117 4.438 4.320 0.002 0.000 0.212 329 A C 1.607 179.165 177.584 -0.043 0.000 1.201 329 A CA 0.152 52.163 52.037 -0.044 0.000 0.843 329 A CB -0.166 18.809 19.000 -0.040 0.000 0.873 329 A HN 0.347 nan 8.150 nan 0.000 0.492 330 R N 0.562 121.028 120.500 -0.056 0.000 2.700 330 R HA 0.195 4.536 4.340 0.002 0.000 0.377 330 R C -0.624 175.657 176.300 -0.033 0.000 1.130 330 R CA 0.381 56.454 56.100 -0.045 0.000 1.055 330 R CB 0.420 30.689 30.300 -0.052 0.000 1.387 330 R HN 0.416 nan 8.270 nan 0.000 0.580 331 S N 0.368 116.052 115.700 -0.027 0.000 2.532 331 S HA 0.552 5.023 4.470 0.002 0.000 0.299 331 S C -2.482 172.114 174.600 -0.007 0.000 1.105 331 S CA -1.631 56.561 58.200 -0.012 0.000 1.018 331 S CB 2.117 65.311 63.200 -0.011 0.000 1.021 331 S HN -0.057 nan 8.310 nan 0.000 0.483 332 P HA 0.339 nan 4.420 nan 0.000 0.271 332 P C 0.127 177.429 177.300 0.003 0.000 1.216 332 P CA -0.541 62.559 63.100 0.001 0.000 0.776 332 P CB 0.662 32.365 31.700 0.004 0.000 0.881 333 R N 0.361 120.862 120.500 0.002 0.000 2.254 333 R HA 0.107 4.448 4.340 0.002 0.000 0.195 333 R C 0.727 177.031 176.300 0.006 0.000 0.957 333 R CA 0.481 56.583 56.100 0.003 0.000 1.024 333 R CB 0.118 30.419 30.300 0.001 0.000 0.952 333 R HN 0.581 nan 8.270 nan 0.000 0.484 334 Q N 0.332 120.135 119.800 0.006 0.000 2.260 334 Q HA 0.415 4.756 4.340 0.002 0.000 0.242 334 Q C -0.258 175.748 176.000 0.010 0.000 0.932 334 Q CA -0.343 55.464 55.803 0.008 0.000 0.891 334 Q CB 1.310 30.052 28.738 0.007 0.000 1.222 334 Q HN 0.059 nan 8.270 nan 0.000 0.453 335 A N 2.092 124.919 122.820 0.012 0.000 2.425 335 A HA 0.293 4.614 4.320 0.002 0.000 0.242 335 A C 0.067 177.660 177.584 0.014 0.000 1.077 335 A CA -0.372 51.674 52.037 0.015 0.000 0.781 335 A CB 0.099 19.109 19.000 0.016 0.000 1.020 335 A HN 0.680 nan 8.150 nan 0.000 0.494 336 L N 1.509 122.742 121.223 0.016 0.000 2.426 336 L HA 0.196 4.537 4.340 0.002 0.000 0.271 336 L C -0.202 176.677 176.870 0.016 0.000 1.169 336 L CA -0.436 54.413 54.840 0.015 0.000 0.836 336 L CB 0.710 42.779 42.059 0.017 0.000 1.112 336 L HN 0.406 nan 8.230 nan 0.000 0.465 337 V N 2.375 122.298 119.914 0.015 0.000 2.432 337 V HA 0.139 4.260 4.120 0.002 0.000 0.275 337 V C 0.409 176.514 176.094 0.018 0.000 1.043 337 V CA -0.322 61.988 62.300 0.016 0.000 0.925 337 V CB 1.373 33.204 31.823 0.014 0.000 0.985 337 V HN 0.796 nan 8.190 nan 0.000 0.466 338 S N 6.309 122.021 115.700 0.021 0.000 2.545 338 S HA 0.668 5.139 4.470 0.002 0.000 0.275 338 S C -0.151 174.464 174.600 0.024 0.000 1.299 338 S CA -0.337 57.878 58.200 0.024 0.000 1.048 338 S CB 0.540 63.757 63.200 0.027 0.000 0.938 338 S HN 0.677 nan 8.310 nan 0.000 0.496 339 I N 0.052 120.638 120.570 0.027 0.000 2.769 339 I HA 0.658 4.829 4.170 0.002 0.000 0.298 339 I C -2.610 173.528 176.117 0.034 0.000 1.128 339 I CA -2.662 58.654 61.300 0.027 0.000 1.031 339 I CB 1.448 39.462 38.000 0.024 0.000 1.235 339 I HN 0.335 nan 8.210 nan 0.000 0.423 340 P HA 0.195 nan 4.420 nan 0.000 0.272 340 P C -1.103 176.224 177.300 0.044 0.000 1.223 340 P CA -0.132 62.992 63.100 0.040 0.000 0.784 340 P CB 0.657 32.379 31.700 0.035 0.000 0.923 341 Q N 0.571 120.404 119.800 0.055 0.000 2.314 341 Q HA 0.375 4.716 4.340 0.002 0.000 0.258 341 Q C 0.414 176.448 176.000 0.056 0.000 0.954 341 Q CA -0.005 55.839 55.803 0.068 0.000 0.890 341 Q CB 0.756 29.553 28.738 0.099 0.000 1.210 341 Q HN 0.642 nan 8.270 nan 0.000 0.410 342 S N 1.500 117.231 115.700 0.053 0.000 2.740 342 S HA 0.382 4.853 4.470 0.002 0.000 0.300 342 S C 0.692 175.321 174.600 0.048 0.000 1.147 342 S CA -0.906 57.319 58.200 0.042 0.000 0.871 342 S CB 0.659 63.877 63.200 0.031 0.000 1.173 342 S HN 0.769 nan 8.310 nan 0.000 0.510 343 I N 1.327 121.920 120.570 0.038 0.000 2.423 343 I HA -0.169 4.002 4.170 0.002 0.000 0.254 343 I C 2.044 178.182 176.117 0.035 0.000 1.151 343 I CA 1.348 62.671 61.300 0.038 0.000 1.421 343 I CB -0.408 37.607 38.000 0.025 0.000 1.079 343 I HN 0.773 nan 8.210 nan 0.000 0.431 344 S N 0.587 116.303 115.700 0.028 0.000 2.382 344 S HA -0.200 4.271 4.470 0.002 0.000 0.228 344 S C 1.559 176.170 174.600 0.018 0.000 1.027 344 S CA 1.618 59.830 58.200 0.019 0.000 0.991 344 S CB -0.105 63.105 63.200 0.016 0.000 0.823 344 S HN 0.511 nan 8.310 nan 0.000 0.469 345 E N -0.008 120.210 120.200 0.030 0.000 2.415 345 E HA 0.058 4.409 4.350 0.002 0.000 0.197 345 E C 1.851 178.472 176.600 0.035 0.000 1.007 345 E CA 0.751 57.164 56.400 0.022 0.000 0.890 345 E CB -0.045 29.676 29.700 0.034 0.000 0.891 345 E HN 0.595 nan 8.360 nan 0.000 0.496 346 T N -2.064 112.550 114.554 0.100 0.000 3.086 346 T HA 0.117 4.468 4.350 0.002 0.000 0.250 346 T C 0.823 175.633 174.700 0.183 0.000 1.074 346 T CA 0.189 62.428 62.100 0.231 0.000 0.988 346 T CB -0.257 68.792 68.868 0.302 0.000 0.988 346 T HN 0.113 nan 8.240 nan 0.000 0.530 347 T N -2.016 112.581 114.554 0.070 0.000 2.883 347 T HA 0.830 5.181 4.350 0.002 0.000 0.284 347 T C 0.035 174.730 174.700 -0.009 0.000 1.041 347 T CA -0.470 61.654 62.100 0.041 0.000 1.007 347 T CB 1.839 70.723 68.868 0.027 0.000 1.220 347 T HN 0.633 nan 8.240 nan 0.000 0.552 348 G N 0.278 109.061 108.800 -0.029 0.000 2.356 348 G HA2 0.584 4.545 3.960 0.002 0.000 0.294 348 G HA3 0.584 4.545 3.960 0.002 0.000 0.294 348 G C -3.178 171.654 174.900 -0.113 0.000 1.423 348 G CA -1.007 44.059 45.100 -0.056 0.000 0.806 348 G HN 0.802 nan 8.290 nan 0.000 0.527 349 P HA 0.273 nan 4.420 nan 0.000 0.274 349 P C -1.076 175.920 177.300 -0.508 0.000 1.231 349 P CA -0.446 62.387 63.100 -0.445 0.000 0.790 349 P CB 1.172 32.436 31.700 -0.726 0.000 0.951 350 N N 1.661 120.057 118.700 -0.506 0.000 2.443 350 N HA 0.189 4.930 4.740 0.002 0.000 0.269 350 N C -0.837 174.448 175.510 -0.375 0.000 0.985 350 N CA -0.472 52.394 53.050 -0.307 0.000 0.921 350 N CB 0.350 38.742 38.487 -0.157 0.000 1.195 350 N HN 0.154 nan 8.380 nan 0.000 0.492 351 F N 1.478 121.439 119.950 0.018 0.000 2.660 351 F HA 0.244 4.772 4.527 0.002 0.000 0.297 351 F C 2.033 177.863 175.800 0.050 0.000 1.132 351 F CA -0.289 57.735 58.000 0.040 0.000 1.372 351 F CB 0.214 39.281 39.000 0.112 0.000 1.003 351 F HN 0.412 nan 8.300 nan 0.000 0.524 352 S N -0.644 115.071 115.700 0.026 0.000 2.402 352 S HA -0.245 4.226 4.470 0.002 0.000 0.233 352 S C 1.331 175.854 174.600 -0.127 0.000 1.030 352 S CA 1.589 59.730 58.200 -0.099 0.000 1.003 352 S CB -0.488 62.493 63.200 -0.365 0.000 0.813 352 S HN 0.595 nan 8.310 nan 0.000 0.477 353 H N -0.644 118.505 119.070 0.131 0.000 2.529 353 H HA 0.354 4.911 4.556 0.002 0.000 0.277 353 H C 0.049 175.384 175.328 0.012 0.000 1.004 353 H CA -0.636 55.456 56.048 0.073 0.000 1.167 353 H CB 0.140 29.923 29.762 0.035 0.000 1.445 353 H HN 0.170 nan 8.280 nan 0.000 0.554 354 L N 1.425 122.658 121.223 0.016 0.000 2.426 354 L HA 0.254 4.595 4.340 0.002 0.000 0.271 354 L C 0.859 177.476 176.870 -0.421 0.000 1.169 354 L CA -0.040 54.640 54.840 -0.267 0.000 0.836 354 L CB 0.709 42.545 42.059 -0.372 0.000 1.112 354 L HN 0.145 nan 8.230 nan 0.000 0.465 355 G N 4.733 113.355 108.800 -0.295 0.000 2.448 355 G HA2 0.346 4.307 3.960 0.002 0.000 0.309 355 G HA3 0.346 4.307 3.960 0.002 0.000 0.309 355 G C -0.730 174.054 174.900 -0.194 0.000 1.027 355 G CA -0.397 44.616 45.100 -0.145 0.000 1.104 355 G HN 0.435 nan 8.290 nan 0.000 0.428 356 F N 1.845 121.816 119.950 0.036 0.000 2.412 356 F HA 0.456 4.984 4.527 0.002 0.000 0.348 356 F C 1.356 177.166 175.800 0.017 0.000 1.102 356 F CA -0.340 57.677 58.000 0.028 0.000 1.196 356 F CB 1.281 40.294 39.000 0.022 0.000 1.144 356 F HN 0.509 nan 8.300 nan 0.000 0.541 357 G N 0.880 109.794 108.800 0.190 0.000 2.667 357 G HA2 0.350 4.311 3.960 0.002 0.000 0.250 357 G HA3 0.350 4.311 3.960 0.002 0.000 0.250 357 G C 0.770 175.713 174.900 0.071 0.000 1.212 357 G CA -0.134 45.023 45.100 0.096 0.000 0.874 357 G HN 0.897 nan 8.290 nan 0.000 0.561 358 A N -0.383 122.392 122.820 -0.074 0.000 2.014 358 A HA 0.015 4.336 4.320 0.002 0.000 0.218 358 A C 1.581 179.042 177.584 -0.205 0.000 1.163 358 A CA 1.118 53.037 52.037 -0.198 0.000 0.652 358 A CB -0.246 18.537 19.000 -0.361 0.000 0.808 358 A HN 0.651 nan 8.150 nan 0.000 0.449 359 H N -0.713 118.474 119.070 0.195 0.000 2.505 359 H HA 0.112 4.669 4.556 0.002 0.000 0.286 359 H C 0.399 175.853 175.328 0.211 0.000 1.072 359 H CA -0.009 56.138 56.048 0.164 0.000 1.141 359 H CB 0.017 29.826 29.762 0.079 0.000 1.550 359 H HN 0.384 nan 8.280 nan 0.000 0.547 360 D N 0.773 121.386 120.400 0.355 0.000 2.149 360 D HA -0.187 4.454 4.640 0.002 0.000 0.194 360 D C 1.800 178.341 176.300 0.402 0.000 1.001 360 D CA 1.614 55.817 54.000 0.338 0.000 0.849 360 D CB -0.192 40.807 40.800 0.331 0.000 0.939 360 D HN 0.779 nan 8.370 nan 0.000 0.449 361 H N -2.481 116.726 119.070 0.228 0.000 2.551 361 H HA 0.255 4.812 4.556 0.002 0.000 0.271 361 H C -0.295 175.240 175.328 0.344 0.000 0.984 361 H CA -0.329 55.917 56.048 0.330 0.000 1.164 361 H CB 0.339 30.117 29.762 0.028 0.000 1.437 361 H HN -0.182 nan 8.280 nan 0.000 0.550 362 D N 1.081 121.377 120.400 -0.173 0.000 2.464 362 D HA 0.084 4.725 4.640 0.002 0.000 0.243 362 D C 0.400 176.720 176.300 0.034 0.000 1.104 362 D CA -0.633 53.283 54.000 -0.140 0.000 0.883 362 D CB 1.133 41.758 40.800 -0.291 0.000 1.050 362 D HN 0.216 nan 8.370 nan 0.000 0.524 363 L N 3.236 124.515 121.223 0.092 0.000 2.551 363 L HA -0.013 4.328 4.340 0.002 0.000 0.228 363 L C 1.922 178.882 176.870 0.149 0.000 1.153 363 L CA 0.521 55.410 54.840 0.081 0.000 0.851 363 L CB -0.167 41.946 42.059 0.089 0.000 0.959 363 L HN 0.437 nan 8.230 nan 0.000 0.451 364 L N -1.422 119.881 121.223 0.133 0.000 2.270 364 L HA -0.002 4.340 4.340 0.002 0.000 0.210 364 L C 1.744 178.653 176.870 0.065 0.000 1.104 364 L CA 1.530 56.447 54.840 0.129 0.000 0.804 364 L CB -0.156 41.952 42.059 0.082 0.000 0.937 364 L HN 0.198 nan 8.230 nan 0.000 0.450 365 L N -0.930 120.291 121.223 -0.004 0.000 2.781 365 L HA 0.167 4.508 4.340 0.002 0.000 0.245 365 L C 1.192 178.036 176.870 -0.043 0.000 1.118 365 L CA 0.062 54.846 54.840 -0.093 0.000 0.918 365 L CB -0.133 41.711 42.059 -0.357 0.000 1.246 365 L HN 0.288 nan 8.230 nan 0.000 0.526 366 N N 0.106 118.839 118.700 0.054 0.000 2.383 366 N HA -0.063 4.678 4.740 0.002 0.000 0.192 366 N C 0.164 175.759 175.510 0.141 0.000 1.141 366 N CA 0.013 53.134 53.050 0.119 0.000 0.851 366 N CB 0.024 38.607 38.487 0.161 0.000 0.976 366 N HN 0.147 nan 8.380 nan 0.000 0.465 372 L N 1.354 122.606 121.223 0.048 0.000 2.322 372 L HA 0.655 4.996 4.340 0.002 0.000 0.279 372 L C -1.857 175.052 176.870 0.065 0.000 1.036 372 L CA -2.257 52.616 54.840 0.055 0.000 0.807 372 L CB 1.239 43.316 42.059 0.031 0.000 1.226 372 L HN 0.311 nan 8.230 nan 0.000 0.433 373 P HA 0.271 nan 4.420 nan 0.000 0.274 373 P C -0.530 176.757 177.300 -0.022 0.000 1.237 373 P CA -0.207 62.927 63.100 0.058 0.000 0.793 373 P CB 0.612 32.374 31.700 0.104 0.000 0.977 374 I N 0.955 121.487 120.570 -0.062 0.000 2.365 374 I HA 0.610 4.782 4.170 0.002 0.000 0.291 374 I C 0.940 176.973 176.117 -0.140 0.000 1.004 374 I CA 0.722 61.976 61.300 -0.077 0.000 1.311 374 I CB 0.660 38.625 38.000 -0.058 0.000 1.401 374 I HN 0.609 nan 8.210 nan 0.000 0.491 375 G N 4.654 113.382 108.800 -0.120 0.000 2.369 375 G HA2 0.004 3.965 3.960 0.002 0.000 0.307 375 G HA3 0.004 3.965 3.960 0.002 0.000 0.307 375 G C -1.436 173.396 174.900 -0.114 0.000 1.327 375 G CA -1.010 44.000 45.100 -0.149 0.000 0.963 375 G HN 0.529 nan 8.290 nan 0.000 0.590 376 E N 0.723 120.852 120.200 -0.119 0.000 2.217 376 E HA 0.323 4.674 4.350 0.002 0.000 0.279 376 E C 0.392 176.959 176.600 -0.055 0.000 1.068 376 E CA -0.127 56.227 56.400 -0.076 0.000 0.882 376 E CB 0.788 30.439 29.700 -0.082 0.000 1.039 376 E HN 0.389 nan 8.360 nan 0.000 0.418 377 R N 3.431 123.919 120.500 -0.020 0.000 2.401 377 R HA 0.323 4.664 4.340 0.002 0.000 0.299 377 R C 0.261 176.593 176.300 0.053 0.000 1.064 377 R CA 0.157 56.266 56.100 0.015 0.000 1.000 377 R CB -0.002 30.310 30.300 0.020 0.000 0.973 377 R HN 0.542 nan 8.270 nan 0.000 0.438 378 I N -1.123 119.502 120.570 0.093 0.000 3.102 378 I HA 0.541 4.713 4.170 0.002 0.000 0.310 378 I C -0.930 175.300 176.117 0.188 0.000 1.246 378 I CA -1.356 60.039 61.300 0.159 0.000 0.979 378 I CB 2.024 40.176 38.000 0.253 0.000 1.267 378 I HN 0.377 nan 8.210 nan 0.000 0.451 379 I N 3.305 123.998 120.570 0.206 0.000 2.441 379 I HA 0.513 4.684 4.170 0.002 0.000 0.295 379 I C -0.770 175.529 176.117 0.302 0.000 0.994 379 I CA -1.021 60.411 61.300 0.220 0.000 1.144 379 I CB 2.115 40.202 38.000 0.144 0.000 1.314 379 I HN 0.297 nan 8.210 nan 0.000 0.445 380 V N 5.672 125.810 119.914 0.374 0.000 2.378 380 V HA 0.837 4.958 4.120 0.002 0.000 0.288 380 V C -0.052 176.282 176.094 0.399 0.000 1.016 380 V CA -0.322 62.255 62.300 0.462 0.000 0.840 380 V CB 1.181 33.348 31.823 0.573 0.000 0.994 380 V HN 0.851 nan 8.190 nan 0.000 0.431 381 A N 3.509 126.445 122.820 0.193 0.000 2.566 381 A HA 1.083 5.404 4.320 0.002 0.000 0.292 381 A C -0.067 177.340 177.584 -0.295 0.000 1.112 381 A CA -0.068 51.859 52.037 -0.183 0.000 0.707 381 A CB 2.230 21.178 19.000 -0.087 0.000 1.302 381 A HN 1.530 nan 8.150 nan 0.000 0.409 382 G N -0.402 108.018 108.800 -0.634 0.000 2.325 382 G HA2 0.540 4.501 3.960 0.002 0.000 0.295 382 G HA3 0.540 4.501 3.960 0.002 0.000 0.295 382 G C -1.587 173.213 174.900 -0.167 0.000 1.274 382 G CA -0.566 44.394 45.100 -0.233 0.000 0.857 382 G HN 0.793 nan 8.290 nan 0.000 0.499 383 R N -0.938 119.536 120.500 -0.043 0.000 2.795 383 R HA 0.677 5.018 4.340 0.002 0.000 0.275 383 R C -1.432 174.846 176.300 -0.035 0.000 0.981 383 R CA -0.608 55.386 56.100 -0.176 0.000 0.917 383 R CB 2.397 32.419 30.300 -0.463 0.000 1.202 383 R HN 0.433 nan 8.270 nan 0.000 0.469 384 V N 4.556 124.453 119.914 -0.028 0.000 2.370 384 V HA 0.450 4.571 4.120 0.002 0.000 0.283 384 V C 0.017 176.081 176.094 -0.049 0.000 1.023 384 V CA -0.559 61.738 62.300 -0.005 0.000 0.857 384 V CB 1.228 33.083 31.823 0.054 0.000 0.985 384 V HN 0.591 nan 8.190 nan 0.000 0.443 385 V N 1.401 121.289 119.914 -0.042 0.000 3.141 385 V HA 0.866 4.987 4.120 0.002 0.000 0.312 385 V C -0.876 175.223 176.094 0.009 0.000 1.157 385 V CA -0.822 61.463 62.300 -0.025 0.000 1.041 385 V CB 2.345 34.143 31.823 -0.042 0.000 1.071 385 V HN 0.790 nan 8.190 nan 0.000 0.441 386 D N 0.314 120.738 120.400 0.041 0.000 2.440 386 D HA 0.303 4.944 4.640 0.002 0.000 0.258 386 D C 0.767 177.078 176.300 0.018 0.000 1.092 386 D CA -0.461 53.581 54.000 0.069 0.000 1.016 386 D CB 1.368 42.258 40.800 0.150 0.000 1.141 386 D HN 0.630 nan 8.370 nan 0.000 0.552 387 Q N -1.013 118.759 119.800 -0.047 0.000 2.308 387 Q HA -0.192 4.149 4.340 0.002 0.000 0.209 387 Q C 0.984 176.836 176.000 -0.247 0.000 0.985 387 Q CA 1.445 57.130 55.803 -0.196 0.000 0.881 387 Q CB -0.358 28.198 28.738 -0.303 0.000 0.917 387 Q HN 0.546 nan 8.270 nan 0.000 0.443 388 Y N -0.977 119.314 120.300 -0.014 0.000 2.529 388 Y HA 0.137 4.688 4.550 0.002 0.000 0.290 388 Y C 1.618 177.506 175.900 -0.020 0.000 1.177 388 Y CA 0.580 58.668 58.100 -0.019 0.000 1.305 388 Y CB 0.413 38.861 38.460 -0.020 0.000 1.047 388 Y HN 0.197 nan 8.280 nan 0.000 0.522 389 G N 0.582 109.431 108.800 0.082 0.000 2.141 389 G HA2 -0.312 3.649 3.960 0.002 0.000 0.242 389 G HA3 -0.312 3.649 3.960 0.002 0.000 0.242 389 G C 0.261 175.186 174.900 0.042 0.000 0.982 389 G CA 0.122 45.245 45.100 0.039 0.000 0.662 389 G HN 0.351 nan 8.290 nan 0.000 0.527 390 K N 1.051 121.493 120.400 0.070 0.000 2.234 390 K HA 0.522 4.843 4.320 0.002 0.000 0.282 390 K C -2.312 174.299 176.600 0.019 0.000 1.039 390 K CA -1.909 54.403 56.287 0.042 0.000 0.928 390 K CB 1.322 33.856 32.500 0.058 0.000 1.039 390 K HN 0.021 nan 8.250 nan 0.000 0.470 391 P HA -0.033 nan 4.420 nan 0.000 0.269 391 P C -1.042 176.254 177.300 -0.006 0.000 1.215 391 P CA -0.382 62.693 63.100 -0.040 0.000 0.780 391 P CB 0.615 32.280 31.700 -0.060 0.000 0.898 392 V N 3.823 123.734 119.914 -0.007 0.000 2.266 392 V HA 0.280 4.401 4.120 0.002 0.000 0.271 392 V C -2.033 174.076 176.094 0.025 0.000 1.032 392 V CA -1.811 60.506 62.300 0.029 0.000 0.806 392 V CB 0.906 32.758 31.823 0.049 0.000 1.052 392 V HN 0.554 nan 8.190 nan 0.000 0.449 393 P HA 0.262 nan 4.420 nan 0.000 0.277 393 P C -0.037 177.289 177.300 0.043 0.000 1.240 393 P CA -0.268 62.849 63.100 0.028 0.000 0.798 393 P CB 0.379 32.093 31.700 0.023 0.000 0.979 394 N N -2.333 116.393 118.700 0.043 0.000 2.725 394 N HA -0.151 4.590 4.740 0.002 0.000 0.251 394 N C -0.382 175.186 175.510 0.096 0.000 1.031 394 N CA 0.711 53.794 53.050 0.055 0.000 0.720 394 N CB -1.483 37.029 38.487 0.041 0.000 0.930 394 N HN 0.448 nan 8.380 nan 0.000 0.543 395 T N 0.342 114.957 114.554 0.102 0.000 2.895 395 T HA 0.529 4.880 4.350 0.002 0.000 0.283 395 T C -0.483 174.309 174.700 0.155 0.000 1.014 395 T CA -0.691 61.496 62.100 0.145 0.000 1.037 395 T CB 1.147 70.083 68.868 0.114 0.000 1.006 395 T HN 0.192 nan 8.240 nan 0.000 0.468 396 L N 5.679 127.030 121.223 0.212 0.000 2.278 396 L HA 0.517 4.858 4.340 0.002 0.000 0.287 396 L C -0.912 176.027 176.870 0.115 0.000 1.072 396 L CA 0.057 54.987 54.840 0.150 0.000 0.819 396 L CB 0.442 42.533 42.059 0.053 0.000 1.176 396 L HN 0.366 nan 8.230 nan 0.000 0.435 397 V N 5.286 125.269 119.914 0.116 0.000 2.357 397 V HA 0.484 4.605 4.120 0.002 0.000 0.284 397 V C -0.176 176.043 176.094 0.207 0.000 1.018 397 V CA -0.722 61.669 62.300 0.151 0.000 0.841 397 V CB 1.295 33.174 31.823 0.094 0.000 0.991 397 V HN 0.737 nan 8.190 nan 0.000 0.437 398 E N 5.085 125.358 120.200 0.122 0.000 2.212 398 E HA 0.813 5.164 4.350 0.002 0.000 0.268 398 E C -0.749 175.780 176.600 -0.119 0.000 0.902 398 E CA -0.860 55.584 56.400 0.073 0.000 0.779 398 E CB 2.481 32.246 29.700 0.108 0.000 1.172 398 E HN 0.747 nan 8.360 nan 0.000 0.409 399 M N 0.390 119.832 119.600 -0.264 0.000 2.531 399 M HA 0.755 5.237 4.480 0.002 0.000 0.286 399 M C -1.893 174.385 176.300 -0.036 0.000 1.232 399 M CA -0.673 54.312 55.300 -0.525 0.000 0.877 399 M CB 1.366 33.135 32.600 -1.385 0.000 1.726 399 M HN 0.596 nan 8.290 nan 0.000 0.463 400 W N 0.796 121.964 121.300 -0.220 0.000 3.167 400 W HA 0.848 5.510 4.660 0.003 0.000 0.324 400 W C -1.826 174.763 176.519 0.117 0.000 1.230 400 W CA -0.407 56.908 57.345 -0.051 0.000 1.184 400 W CB 0.871 30.321 29.460 -0.018 0.000 1.414 400 W HN 1.197 nan 8.180 nan 0.000 0.551 401 Q N 1.486 121.426 119.800 0.234 0.000 2.841 401 Q HA 0.767 5.108 4.340 0.002 0.000 0.309 401 Q C -1.433 174.482 176.000 -0.142 0.000 0.868 401 Q CA -1.183 54.674 55.803 0.091 0.000 0.760 401 Q CB 1.281 30.002 28.738 -0.028 0.000 1.454 401 Q HN 0.969 nan 8.270 nan 0.000 0.449 402 A N 0.973 123.433 122.820 -0.601 0.000 2.246 402 A HA 0.622 4.943 4.320 0.002 0.000 0.291 402 A C -0.233 177.213 177.584 -0.230 0.000 1.103 402 A CA -0.071 51.520 52.037 -0.743 0.000 0.844 402 A CB 0.087 18.517 19.000 -0.949 0.000 1.136 402 A HN 0.808 nan 8.150 nan 0.000 0.500 403 N N -0.632 117.946 118.700 -0.204 0.000 2.366 403 N HA 0.356 5.097 4.740 0.002 0.000 0.277 403 N C 0.901 176.224 175.510 -0.312 0.000 1.275 403 N CA 0.239 53.087 53.050 -0.338 0.000 0.964 403 N CB 0.114 38.485 38.487 -0.193 0.000 1.167 403 N HN 0.628 nan 8.380 nan 0.000 0.568 404 A N -1.219 121.395 122.820 -0.343 0.000 2.076 404 A HA 0.019 4.340 4.320 0.002 0.000 0.220 404 A C 1.820 179.336 177.584 -0.114 0.000 1.160 404 A CA 1.732 53.630 52.037 -0.232 0.000 0.653 404 A CB -1.436 17.433 19.000 -0.218 0.000 0.801 404 A HN 0.829 nan 8.150 nan 0.000 0.455 405 G N -2.377 106.384 108.800 -0.065 0.000 2.939 405 G HA2 0.377 4.338 3.960 0.002 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.002 0.000 0.210 405 G C 1.076 176.082 174.900 0.177 0.000 1.160 405 G CA 0.483 45.611 45.100 0.048 0.000 0.770 405 G HN 1.621 nan 8.290 nan 0.000 0.543 406 G N -0.539 108.307 108.800 0.077 0.000 2.132 406 G HA2 -0.228 3.734 3.960 0.002 0.000 0.228 406 G HA3 -0.228 3.734 3.960 0.002 0.000 0.228 406 G C 0.241 175.156 174.900 0.024 0.000 1.000 406 G CA 0.184 45.356 45.100 0.119 0.000 0.693 406 G HN 0.670 nan 8.290 nan 0.000 0.515 407 R N -0.217 120.285 120.500 0.002 0.000 2.368 407 R HA 0.708 5.049 4.340 0.002 0.000 0.302 407 R C -0.602 175.643 176.300 -0.092 0.000 1.002 407 R CA -0.784 55.335 56.100 0.032 0.000 0.929 407 R CB 0.316 30.657 30.300 0.069 0.000 1.073 407 R HN 0.163 nan 8.270 nan 0.000 0.464 408 Y N 1.971 122.254 120.300 -0.028 0.000 2.387 408 Y HA 0.403 4.954 4.550 0.002 0.000 0.330 408 Y C 0.617 176.533 175.900 0.026 0.000 1.133 408 Y CA -0.627 57.470 58.100 -0.005 0.000 1.152 408 Y CB 1.555 39.989 38.460 -0.043 0.000 1.215 408 Y HN 0.389 nan 8.280 nan 0.000 0.466 409 R N 3.643 124.247 120.500 0.173 0.000 2.891 409 R HA 0.126 4.467 4.340 0.002 0.000 0.248 409 R C -1.370 175.012 176.300 0.136 0.000 1.439 409 R CA 0.164 56.308 56.100 0.075 0.000 1.288 409 R CB -0.564 29.687 30.300 -0.081 0.000 1.212 409 R HN 0.645 nan 8.270 nan 0.000 0.605 410 H N 1.650 120.746 119.070 0.042 0.000 3.087 410 H HA 0.099 4.656 4.556 0.002 0.000 0.348 410 H C -0.049 175.285 175.328 0.011 0.000 1.092 410 H CA -0.671 55.382 56.048 0.008 0.000 1.285 410 H CB 1.342 31.090 29.762 -0.024 0.000 1.875 410 H HN 0.194 nan 8.280 nan 0.000 0.512 411 K N 2.479 122.961 120.400 0.137 0.000 2.077 411 K HA -0.188 4.133 4.320 0.002 0.000 0.213 411 K C 1.383 178.095 176.600 0.186 0.000 1.051 411 K CA 2.250 58.613 56.287 0.127 0.000 0.929 411 K CB -0.264 32.263 32.500 0.045 0.000 0.715 411 K HN 0.605 nan 8.250 nan 0.000 0.451 412 N N 0.383 119.268 118.700 0.308 0.000 2.453 412 N HA -0.109 4.633 4.740 0.002 0.000 0.183 412 N C -0.160 175.386 175.510 0.061 0.000 1.041 412 N CA 0.231 53.350 53.050 0.116 0.000 0.900 412 N CB -0.030 38.473 38.487 0.027 0.000 0.961 412 N HN 0.170 nan 8.380 nan 0.000 0.443 413 D N 0.834 121.283 120.400 0.083 0.000 2.352 413 D HA 0.067 4.708 4.640 0.002 0.000 0.245 413 D C 0.222 176.584 176.300 0.104 0.000 1.224 413 D CA -0.165 53.882 54.000 0.078 0.000 0.879 413 D CB 0.475 41.333 40.800 0.096 0.000 1.057 413 D HN -0.077 nan 8.370 nan 0.000 0.491 414 R N 3.110 123.672 120.500 0.104 0.000 2.427 414 R HA 0.067 4.408 4.340 0.002 0.000 0.262 414 R C -0.061 176.325 176.300 0.143 0.000 0.943 414 R CA -0.671 55.489 56.100 0.099 0.000 1.081 414 R CB -1.312 29.033 30.300 0.075 0.000 1.166 414 R HN 0.448 nan 8.270 nan 0.000 0.534 415 Y N 2.512 122.830 120.300 0.029 0.000 2.683 415 Y HA -0.093 4.458 4.550 0.002 0.000 0.340 415 Y C 1.622 177.545 175.900 0.038 0.000 1.245 415 Y CA -0.405 57.716 58.100 0.035 0.000 1.485 415 Y CB 0.791 39.276 38.460 0.041 0.000 1.328 415 Y HN 0.104 nan 8.280 nan 0.000 0.603 416 L N 3.090 124.079 121.223 -0.389 0.000 2.610 416 L HA 0.368 4.709 4.340 0.002 0.000 0.232 416 L C 0.458 177.054 176.870 -0.456 0.000 1.149 416 L CA 0.501 55.131 54.840 -0.349 0.000 0.872 416 L CB -0.991 40.952 42.059 -0.194 0.000 0.992 416 L HN 0.615 nan 8.230 nan 0.000 0.447 417 A N 2.308 124.688 122.820 -0.735 0.000 2.366 417 A HA 0.611 4.932 4.320 0.002 0.000 0.272 417 A C -2.205 175.285 177.584 -0.158 0.000 1.135 417 A CA -1.350 50.460 52.037 -0.379 0.000 0.804 417 A CB -0.202 18.634 19.000 -0.274 0.000 1.064 417 A HN 0.217 nan 8.150 nan 0.000 0.499 418 P HA 0.240 nan 4.420 nan 0.000 0.274 418 P C -0.270 177.022 177.300 -0.014 0.000 1.237 418 P CA -0.220 62.855 63.100 -0.041 0.000 0.793 418 P CB 0.582 32.264 31.700 -0.032 0.000 0.977 419 L N 1.026 122.253 121.223 0.007 0.000 2.472 419 L HA 0.185 4.526 4.340 0.002 0.000 0.260 419 L C 0.996 177.880 176.870 0.024 0.000 1.209 419 L CA 0.157 55.010 54.840 0.020 0.000 0.817 419 L CB 0.051 42.129 42.059 0.033 0.000 1.106 419 L HN 0.397 nan 8.230 nan 0.000 0.479 420 D N 2.139 122.561 120.400 0.037 0.000 2.381 420 D HA 0.217 4.858 4.640 0.002 0.000 0.235 420 D C -1.753 174.614 176.300 0.112 0.000 1.068 420 D CA -2.176 51.859 54.000 0.058 0.000 0.832 420 D CB 1.846 42.669 40.800 0.039 0.000 1.101 420 D HN 0.124 nan 8.370 nan 0.000 0.515 421 P HA -0.118 nan 4.420 nan 0.000 0.218 421 P C -0.003 177.487 177.300 0.317 0.000 1.146 421 P CA 1.075 64.294 63.100 0.199 0.000 0.813 421 P CB 0.224 31.999 31.700 0.125 0.000 0.778 422 N N -2.176 116.687 118.700 0.272 0.000 2.238 422 N HA 0.164 4.905 4.740 0.002 0.000 0.222 422 N C -0.568 175.188 175.510 0.410 0.000 1.133 422 N CA -0.291 52.964 53.050 0.343 0.000 0.854 422 N CB 0.005 38.609 38.487 0.196 0.000 1.041 422 N HN 0.061 nan 8.380 nan 0.000 0.510 423 F N -0.345 119.622 119.950 0.028 0.000 2.518 423 F HA 0.562 5.090 4.527 0.002 0.000 0.323 423 F C 0.906 176.243 175.800 -0.772 0.000 1.129 423 F CA -0.925 56.949 58.000 -0.211 0.000 0.920 423 F CB 1.521 40.438 39.000 -0.137 0.000 1.160 423 F HN -0.083 nan 8.300 nan 0.000 0.440 424 G N 1.845 109.859 108.800 -1.310 0.000 2.570 424 G HA2 0.360 4.321 3.960 0.002 0.000 0.209 424 G HA3 0.360 4.321 3.960 0.002 0.000 0.209 424 G C 0.951 175.341 174.900 -0.849 0.000 1.168 424 G CA 0.264 44.642 45.100 -1.204 0.000 0.831 424 G HN 1.686 nan 8.290 nan 0.000 0.564 425 G N -1.111 107.001 108.800 -1.147 0.000 2.165 425 G HA2 -0.046 3.915 3.960 0.002 0.000 0.226 425 G HA3 -0.046 3.915 3.960 0.002 0.000 0.226 425 G C -0.229 174.551 174.900 -0.200 0.000 1.035 425 G CA 0.047 44.753 45.100 -0.656 0.000 0.744 425 G HN 1.033 nan 8.290 nan 0.000 0.501 426 V N -0.606 119.202 119.914 -0.177 0.000 2.656 426 V HA 0.979 5.100 4.120 0.002 0.000 0.307 426 V C 0.611 176.688 176.094 -0.029 0.000 1.051 426 V CA -0.011 62.269 62.300 -0.034 0.000 0.893 426 V CB 1.938 33.753 31.823 -0.014 0.000 0.999 426 V HN 1.212 nan 8.190 nan 0.000 0.426 427 G N 3.275 112.056 108.800 -0.031 0.000 2.692 427 G HA2 0.861 4.822 3.960 0.002 0.000 0.291 427 G HA3 0.861 4.822 3.960 0.002 0.000 0.291 427 G C -1.459 173.540 174.900 0.165 0.000 1.423 427 G CA -0.990 44.157 45.100 0.077 0.000 0.843 427 G HN 0.887 nan 8.290 nan 0.000 0.486 428 R N -1.778 118.980 120.500 0.429 0.000 2.643 428 R HA 0.770 5.111 4.340 0.002 0.000 0.269 428 R C -1.522 174.993 176.300 0.358 0.000 1.037 428 R CA -0.853 55.492 56.100 0.407 0.000 0.894 428 R CB 1.429 31.915 30.300 0.310 0.000 1.238 428 R HN 0.937 nan 8.270 nan 0.000 0.459 429 C N 2.690 122.083 119.300 0.155 0.000 3.006 429 C HA 0.579 5.040 4.460 0.002 0.000 0.359 429 C C -1.476 173.367 174.990 -0.245 0.000 1.103 429 C CA -0.768 58.123 59.018 -0.212 0.000 1.286 429 C CB 1.612 29.110 27.740 -0.403 0.000 1.694 429 C HN 0.920 nan 8.230 nan 0.000 0.511 430 L N 5.622 126.566 121.223 -0.466 0.000 2.276 430 L HA 0.595 4.937 4.340 0.002 0.000 0.286 430 L C 1.098 177.896 176.870 -0.120 0.000 1.061 430 L CA 0.736 55.418 54.840 -0.265 0.000 0.807 430 L CB 1.596 43.418 42.059 -0.394 0.000 1.177 430 L HN 0.962 nan 8.230 nan 0.000 0.429 431 T N 0.633 115.188 114.554 0.002 0.000 2.855 431 T HA 0.242 4.593 4.350 0.002 0.000 0.314 431 T C 0.111 174.824 174.700 0.022 0.000 1.077 431 T CA -0.404 61.728 62.100 0.053 0.000 1.095 431 T CB 0.420 69.341 68.868 0.089 0.000 0.987 431 T HN 0.706 nan 8.240 nan 0.000 0.546 432 D N 0.232 120.661 120.400 0.048 0.000 2.478 432 D HA 0.240 4.881 4.640 0.002 0.000 0.274 432 D C 1.282 177.612 176.300 0.049 0.000 1.234 432 D CA -0.828 53.198 54.000 0.044 0.000 1.069 432 D CB -0.061 40.777 40.800 0.064 0.000 1.113 432 D HN 0.396 nan 8.370 nan 0.000 0.571 433 S N -1.215 114.515 115.700 0.051 0.000 2.465 433 S HA -0.129 4.342 4.470 0.002 0.000 0.241 433 S C 0.844 175.470 174.600 0.043 0.000 1.000 433 S CA 0.985 59.211 58.200 0.043 0.000 0.964 433 S CB -0.254 62.971 63.200 0.042 0.000 0.763 433 S HN 0.495 nan 8.310 nan 0.000 0.512 434 D N -0.369 120.071 120.400 0.067 0.000 2.398 434 D HA 0.237 4.878 4.640 0.002 0.000 0.210 434 D C 1.262 177.453 176.300 -0.182 0.000 1.094 434 D CA 0.485 54.504 54.000 0.031 0.000 0.839 434 D CB 0.625 41.583 40.800 0.263 0.000 0.963 434 D HN 0.455 nan 8.370 nan 0.000 0.506 435 G N 0.995 109.725 108.800 -0.117 0.000 2.143 435 G HA2 -0.292 3.669 3.960 0.002 0.000 0.249 435 G HA3 -0.292 3.669 3.960 0.002 0.000 0.249 435 G C -0.074 174.699 174.900 -0.212 0.000 0.981 435 G CA -0.053 44.953 45.100 -0.157 0.000 0.665 435 G HN 0.271 nan 8.290 nan 0.000 0.528 436 Y N 0.066 120.388 120.300 0.036 0.000 2.299 436 Y HA 0.609 5.160 4.550 0.001 0.000 0.326 436 Y C 0.651 176.571 175.900 0.033 0.000 1.164 436 Y CA -0.371 57.726 58.100 -0.005 0.000 1.234 436 Y CB 0.773 39.195 38.460 -0.063 0.000 1.219 436 Y HN 0.443 nan 8.280 nan 0.000 0.497 437 Y N -0.971 119.416 120.300 0.145 0.000 2.609 437 Y HA 0.851 5.401 4.550 0.001 0.000 0.342 437 Y C -0.939 174.956 175.900 -0.008 0.000 1.058 437 Y CA -1.470 56.625 58.100 -0.008 0.000 1.055 437 Y CB 1.838 40.291 38.460 -0.013 0.000 1.292 437 Y HN 0.500 nan 8.280 nan 0.000 0.476 438 S N 0.983 116.623 115.700 -0.101 0.000 2.556 438 S HA 0.757 5.228 4.470 0.002 0.000 0.280 438 S C -2.021 172.479 174.600 -0.167 0.000 1.141 438 S CA -0.762 57.397 58.200 -0.069 0.000 0.883 438 S CB 0.790 63.970 63.200 -0.033 0.000 1.103 438 S HN 0.675 nan 8.310 nan 0.000 0.453 439 F N 1.006 121.155 119.950 0.332 0.000 2.603 439 F HA 0.746 5.274 4.527 0.001 0.000 0.317 439 F C 0.369 176.276 175.800 0.179 0.000 1.066 439 F CA -0.811 57.344 58.000 0.258 0.000 0.941 439 F CB 1.989 41.134 39.000 0.240 0.000 1.291 439 F HN 0.722 nan 8.300 nan 0.000 0.472 440 R N 1.192 121.880 120.500 0.313 0.000 2.476 440 R HA 0.673 5.015 4.340 0.002 0.000 0.305 440 R C -1.201 175.221 176.300 0.204 0.000 0.965 440 R CA 0.023 56.241 56.100 0.197 0.000 0.867 440 R CB 1.974 32.335 30.300 0.101 0.000 1.176 440 R HN 0.915 nan 8.270 nan 0.000 0.447 441 T N 2.859 117.534 114.554 0.200 0.000 2.630 441 T HA 0.527 4.878 4.350 0.002 0.000 0.300 441 T C -1.458 173.314 174.700 0.119 0.000 1.261 441 T CA -0.520 61.710 62.100 0.218 0.000 1.060 441 T CB 0.744 69.752 68.868 0.235 0.000 1.670 441 T HN 0.516 nan 8.240 nan 0.000 0.473 442 I N -0.153 120.432 120.570 0.025 0.000 2.740 442 I HA 0.704 4.875 4.170 0.002 0.000 0.303 442 I C -0.336 175.676 176.117 -0.174 0.000 1.044 442 I CA -1.067 60.153 61.300 -0.132 0.000 1.064 442 I CB 1.486 39.306 38.000 -0.301 0.000 1.249 442 I HN 0.571 nan 8.210 nan 0.000 0.433 443 K N 5.247 125.518 120.400 -0.214 0.000 2.383 443 K HA 0.354 4.675 4.320 0.002 0.000 0.286 443 K C -2.287 174.106 176.600 -0.345 0.000 1.051 443 K CA -1.423 54.649 56.287 -0.359 0.000 0.974 443 K CB 0.491 32.703 32.500 -0.480 0.000 0.968 443 K HN 0.531 nan 8.250 nan 0.000 0.475 444 P HA 0.126 nan 4.420 nan 0.000 0.276 444 P C -0.396 176.775 177.300 -0.216 0.000 1.244 444 P CA -0.434 62.514 63.100 -0.253 0.000 0.801 444 P CB 1.120 32.692 31.700 -0.213 0.000 1.006 445 G N 1.415 110.139 108.800 -0.127 0.000 2.412 445 G HA2 0.542 4.503 3.960 0.002 0.000 0.318 445 G HA3 0.542 4.503 3.960 0.002 0.000 0.318 445 G C -2.641 172.297 174.900 0.064 0.000 1.146 445 G CA -1.568 43.512 45.100 -0.033 0.000 0.882 445 G HN 0.310 nan 8.290 nan 0.000 0.501 446 P HA 0.283 nan 4.420 nan 0.000 0.272 446 P C -1.205 176.250 177.300 0.258 0.000 1.254 446 P CA 0.038 63.199 63.100 0.101 0.000 0.795 446 P CB 0.276 32.067 31.700 0.152 0.000 1.022 447 Y N -4.085 116.330 120.300 0.192 0.000 2.521 447 Y HA 0.586 5.137 4.550 0.002 0.000 0.332 447 Y C -3.188 172.579 175.900 -0.221 0.000 1.121 447 Y CA -3.236 54.814 58.100 -0.084 0.000 1.037 447 Y CB 0.264 38.612 38.460 -0.187 0.000 1.330 447 Y HN 0.171 nan 8.280 nan 0.000 0.452 448 P HA 0.190 nan 4.420 nan 0.000 0.274 448 P C -1.034 176.204 177.300 -0.103 0.000 1.231 448 P CA 0.280 62.830 63.100 -0.918 0.000 0.790 448 P CB 1.130 32.029 31.700 -1.336 0.000 0.951 449 W N 1.274 122.359 121.300 -0.359 0.000 3.296 449 W HA 0.391 5.051 4.660 0.001 0.000 0.314 449 W C -1.186 175.261 176.519 -0.121 0.000 1.238 449 W CA -1.158 56.108 57.345 -0.131 0.000 1.193 449 W CB 0.519 29.983 29.460 0.007 0.000 1.383 449 W HN 0.233 nan 8.180 nan 0.000 0.545 450 R N 3.135 123.585 120.500 -0.082 0.000 2.612 450 R HA 0.115 4.456 4.340 0.002 0.000 0.273 450 R C -0.174 175.916 176.300 -0.350 0.000 1.376 450 R CA 0.270 56.250 56.100 -0.201 0.000 1.171 450 R CB 0.149 30.408 30.300 -0.069 0.000 1.151 450 R HN 0.575 nan 8.270 nan 0.000 0.560 451 N N 0.996 119.319 118.700 -0.629 0.000 3.192 451 N HA 0.134 4.875 4.740 0.002 0.000 0.177 451 N C 0.431 175.696 175.510 -0.408 0.000 1.460 451 N CA 0.256 52.900 53.050 -0.676 0.000 1.146 451 N CB 0.268 37.889 38.487 -1.444 0.000 1.095 451 N HN 0.363 nan 8.380 nan 0.000 0.559 452 G N -0.259 108.286 108.800 -0.425 0.000 2.580 452 G HA2 0.344 4.305 3.960 0.002 0.000 0.278 452 G HA3 0.344 4.305 3.960 0.002 0.000 0.278 452 G C -1.832 172.939 174.900 -0.214 0.000 1.212 452 G CA -0.780 44.181 45.100 -0.231 0.000 0.939 452 G HN 0.321 nan 8.290 nan 0.000 0.513 453 P HA -0.014 nan 4.420 nan 0.000 0.223 453 P C 0.509 177.769 177.300 -0.067 0.000 1.151 453 P CA 1.020 64.068 63.100 -0.087 0.000 0.787 453 P CB 0.366 32.039 31.700 -0.045 0.000 0.788 454 N N -0.353 118.317 118.700 -0.050 0.000 2.664 454 N HA 0.076 4.817 4.740 0.002 0.000 0.287 454 N C -1.474 174.084 175.510 0.080 0.000 1.869 454 N CA -0.195 52.886 53.050 0.052 0.000 0.832 454 N CB -0.265 38.310 38.487 0.148 0.000 1.293 454 N HN -0.274 nan 8.380 nan 0.000 0.498 455 D N 0.378 120.689 120.400 -0.147 0.000 2.177 455 D HA 0.348 4.990 4.640 0.002 0.000 0.247 455 D C -0.675 175.565 176.300 -0.100 0.000 1.063 455 D CA 0.251 54.182 54.000 -0.116 0.000 0.867 455 D CB 0.651 41.152 40.800 -0.499 0.000 1.168 455 D HN 0.235 nan 8.370 nan 0.000 0.445 456 W N 2.110 123.520 121.300 0.183 0.000 2.781 456 W HA 0.342 5.003 4.660 0.002 0.000 0.333 456 W C 0.224 176.796 176.519 0.090 0.000 1.047 456 W CA -0.912 56.530 57.345 0.160 0.000 1.236 456 W CB 1.130 30.614 29.460 0.040 0.000 1.394 456 W HN -0.108 nan 8.180 nan 0.000 0.466 457 R N 3.064 123.570 120.500 0.010 0.000 2.441 457 R HA 0.340 4.681 4.340 0.002 0.000 0.284 457 R C -2.218 174.026 176.300 -0.094 0.000 1.070 457 R CA -2.147 53.796 56.100 -0.262 0.000 1.047 457 R CB -0.050 29.783 30.300 -0.778 0.000 1.016 457 R HN 0.119 nan 8.270 nan 0.000 0.477 458 P HA 0.027 nan 4.420 nan 0.000 0.270 458 P C -0.593 176.803 177.300 0.161 0.000 1.223 458 P CA -0.286 62.846 63.100 0.053 0.000 0.785 458 P CB 0.415 32.109 31.700 -0.009 0.000 0.923 459 A N 2.592 125.492 122.820 0.133 0.000 2.546 459 A HA 0.328 4.649 4.320 0.002 0.000 0.243 459 A C 0.465 178.209 177.584 0.267 0.000 1.063 459 A CA 0.497 52.590 52.037 0.093 0.000 0.757 459 A CB -0.740 18.252 19.000 -0.013 0.000 0.991 459 A HN 0.824 nan 8.150 nan 0.000 0.503 460 H N -0.288 118.839 119.070 0.095 0.000 3.014 460 H HA 0.629 5.186 4.556 0.002 0.000 0.337 460 H C -1.879 173.320 175.328 -0.216 0.000 1.320 460 H CA -1.106 54.849 56.048 -0.155 0.000 1.128 460 H CB 0.939 30.435 29.762 -0.442 0.000 1.862 460 H HN 0.455 nan 8.280 nan 0.000 0.536 461 I N 2.302 122.687 120.570 -0.308 0.000 2.433 461 I HA 0.196 4.367 4.170 0.002 0.000 0.292 461 I C -0.013 175.852 176.117 -0.420 0.000 1.001 461 I CA -0.752 60.370 61.300 -0.296 0.000 1.119 461 I CB 1.757 39.670 38.000 -0.144 0.000 1.289 461 I HN 0.434 nan 8.210 nan 0.000 0.438 462 H N 5.772 124.507 119.070 -0.559 0.000 2.610 462 H HA 0.343 4.900 4.556 0.002 0.000 0.336 462 H C -1.131 173.684 175.328 -0.856 0.000 1.087 462 H CA 0.268 55.762 56.048 -0.924 0.000 1.405 462 H CB 1.133 29.641 29.762 -2.090 0.000 1.460 462 H HN 0.292 nan 8.280 nan 0.000 0.538 463 F N 0.121 119.788 119.950 -0.471 0.000 2.563 463 F HA 0.455 4.984 4.527 0.003 0.000 0.316 463 F C 0.579 176.389 175.800 0.016 0.000 1.076 463 F CA -0.653 57.230 58.000 -0.194 0.000 0.921 463 F CB 2.428 41.378 39.000 -0.083 0.000 1.209 463 F HN 0.553 nan 8.300 nan 0.000 0.462 464 G N 2.902 111.875 108.800 0.289 0.000 2.666 464 G HA2 0.700 4.661 3.960 0.002 0.000 0.303 464 G HA3 0.700 4.661 3.960 0.002 0.000 0.303 464 G C -1.834 173.194 174.900 0.214 0.000 1.412 464 G CA -0.512 44.752 45.100 0.274 0.000 0.979 464 G HN 0.401 nan 8.290 nan 0.000 0.507 465 I N 1.624 122.301 120.570 0.177 0.000 2.499 465 I HA 0.275 4.446 4.170 0.002 0.000 0.288 465 I C 1.217 177.409 176.117 0.126 0.000 1.048 465 I CA -0.643 60.744 61.300 0.145 0.000 1.062 465 I CB 2.233 40.309 38.000 0.126 0.000 1.238 465 I HN 0.556 nan 8.210 nan 0.000 0.426 466 S N 3.965 119.751 115.700 0.142 0.000 2.348 466 S HA 0.389 4.860 4.470 0.002 0.000 0.219 466 S C 1.177 175.841 174.600 0.106 0.000 1.033 466 S CA 0.492 58.789 58.200 0.163 0.000 0.974 466 S CB -0.640 62.743 63.200 0.305 0.000 0.868 466 S HN 1.435 nan 8.310 nan 0.000 0.459 467 G N 1.880 110.743 108.800 0.105 0.000 2.750 467 G HA2 -0.148 3.813 3.960 0.002 0.000 0.228 467 G HA3 -0.148 3.813 3.960 0.002 0.000 0.228 467 G C -2.181 172.752 174.900 0.056 0.000 1.367 467 G CA -0.244 44.897 45.100 0.068 0.000 0.871 467 G HN 0.384 nan 8.290 nan 0.000 0.560 468 P HA 0.161 nan 4.420 nan 0.000 0.233 468 P C 0.772 178.072 177.300 -0.001 0.000 1.167 468 P CA 1.789 64.930 63.100 0.068 0.000 0.770 468 P CB 0.112 31.933 31.700 0.201 0.000 0.837 469 S N -1.576 114.043 115.700 -0.133 0.000 2.643 469 S HA 0.323 4.794 4.470 0.002 0.000 0.270 469 S C 0.792 175.286 174.600 -0.176 0.000 1.166 469 S CA -0.747 57.344 58.200 -0.181 0.000 0.815 469 S CB 0.152 63.150 63.200 -0.336 0.000 1.139 469 S HN -0.020 nan 8.310 nan 0.000 0.472 470 I N -1.142 119.353 120.570 -0.125 0.000 2.756 470 I HA 0.231 4.402 4.170 0.002 0.000 0.262 470 I C 2.091 178.135 176.117 -0.123 0.000 1.225 470 I CA 1.141 62.392 61.300 -0.081 0.000 1.472 470 I CB -0.612 37.365 38.000 -0.038 0.000 1.094 470 I HN 0.674 nan 8.210 nan 0.000 0.454 471 A N 1.805 124.488 122.820 -0.229 0.000 2.014 471 A HA -0.120 4.201 4.320 0.002 0.000 0.218 471 A C 2.417 179.842 177.584 -0.264 0.000 1.163 471 A CA 1.993 53.877 52.037 -0.254 0.000 0.652 471 A CB -1.069 17.723 19.000 -0.347 0.000 0.808 471 A HN 0.640 nan 8.150 nan 0.000 0.449 472 T N -2.692 111.666 114.554 -0.327 0.000 3.057 472 T HA 0.136 4.487 4.350 0.002 0.000 0.254 472 T C 0.853 175.516 174.700 -0.061 0.000 1.094 472 T CA 0.457 62.444 62.100 -0.189 0.000 1.088 472 T CB -0.329 68.412 68.868 -0.211 0.000 0.934 472 T HN 0.285 nan 8.240 nan 0.000 0.497 473 K N 1.634 122.006 120.400 -0.047 0.000 2.511 473 K HA 0.319 4.640 4.320 0.002 0.000 0.280 473 K C -0.831 175.790 176.600 0.034 0.000 1.008 473 K CA -0.291 56.007 56.287 0.018 0.000 1.050 473 K CB -0.042 32.475 32.500 0.027 0.000 0.889 473 K HN 0.338 nan 8.250 nan 0.000 0.484 474 L N 5.256 126.523 121.223 0.072 0.000 2.434 474 L HA 0.578 4.919 4.340 0.002 0.000 0.260 474 L C -1.525 175.423 176.870 0.130 0.000 0.983 474 L CA -0.567 54.328 54.840 0.092 0.000 0.820 474 L CB 1.752 43.874 42.059 0.106 0.000 1.361 474 L HN 0.791 nan 8.230 nan 0.000 0.410 475 I N 2.873 123.524 120.570 0.135 0.000 2.474 475 I HA 0.640 4.811 4.170 0.002 0.000 0.294 475 I C -0.169 176.033 176.117 0.141 0.000 1.005 475 I CA -0.180 61.226 61.300 0.176 0.000 1.113 475 I CB 2.187 40.317 38.000 0.216 0.000 1.289 475 I HN 0.687 nan 8.210 nan 0.000 0.436 476 T N 4.272 118.900 114.554 0.123 0.000 2.618 476 T HA 0.500 4.851 4.350 0.002 0.000 0.293 476 T C -1.837 172.813 174.700 -0.084 0.000 1.093 476 T CA -0.456 61.672 62.100 0.046 0.000 1.061 476 T CB 1.825 70.740 68.868 0.080 0.000 1.498 476 T HN 0.598 nan 8.240 nan 0.000 0.494 477 Q N 1.106 120.752 119.800 -0.256 0.000 2.289 477 Q HA 0.518 4.859 4.340 0.002 0.000 0.270 477 Q C -1.500 173.960 176.000 -0.900 0.000 1.038 477 Q CA -0.601 54.841 55.803 -0.603 0.000 0.812 477 Q CB 2.942 31.203 28.738 -0.795 0.000 1.300 477 Q HN 0.629 nan 8.270 nan 0.000 0.427 478 L N 2.545 123.153 121.223 -1.026 0.000 2.307 478 L HA 0.550 4.891 4.340 0.002 0.000 0.282 478 L C -1.570 174.562 176.870 -1.229 0.000 1.051 478 L CA -0.461 53.590 54.840 -1.315 0.000 0.804 478 L CB 0.539 41.738 42.059 -1.433 0.000 1.197 478 L HN 0.608 nan 8.230 nan 0.000 0.431 479 Y N 3.285 123.208 120.300 -0.629 0.000 2.621 479 Y HA 0.538 5.090 4.550 0.002 0.000 0.334 479 Y C -0.645 174.872 175.900 -0.638 0.000 1.074 479 Y CA -0.648 57.181 58.100 -0.452 0.000 1.149 479 Y CB 1.484 39.809 38.460 -0.224 0.000 1.302 479 Y HN 0.352 nan 8.280 nan 0.000 0.501 480 F N 0.070 119.992 119.950 -0.046 0.000 2.469 480 F HA 0.297 4.825 4.527 0.001 0.000 0.332 480 F C 0.353 176.150 175.800 -0.006 0.000 1.103 480 F CA -1.242 56.662 58.000 -0.159 0.000 0.979 480 F CB 1.289 40.079 39.000 -0.351 0.000 1.137 480 F HN 0.427 nan 8.300 nan 0.000 0.463 481 E N 1.451 121.803 120.200 0.253 0.000 2.652 481 E HA 0.210 4.562 4.350 0.002 0.000 0.255 481 E C 1.145 177.848 176.600 0.172 0.000 0.952 481 E CA 1.282 57.811 56.400 0.215 0.000 0.947 481 E CB 0.144 30.020 29.700 0.293 0.000 0.912 481 E HN 0.915 nan 8.360 nan 0.000 0.489 482 G N 4.089 112.951 108.800 0.103 0.000 2.205 482 G HA2 -0.300 3.661 3.960 0.002 0.000 0.261 482 G HA3 -0.300 3.661 3.960 0.002 0.000 0.261 482 G C 0.099 175.025 174.900 0.043 0.000 0.980 482 G CA 0.154 45.294 45.100 0.066 0.000 0.632 482 G HN 0.725 nan 8.290 nan 0.000 0.533 483 D N 1.603 122.035 120.400 0.053 0.000 2.451 483 D HA 0.228 4.869 4.640 0.002 0.000 0.254 483 D C 0.046 176.340 176.300 -0.010 0.000 1.204 483 D CA -0.834 53.182 54.000 0.026 0.000 0.896 483 D CB 1.236 42.071 40.800 0.057 0.000 1.136 483 D HN 0.256 nan 8.370 nan 0.000 0.499 484 P HA -0.051 nan 4.420 nan 0.000 0.229 484 P C 1.671 178.944 177.300 -0.044 0.000 1.160 484 P CA 0.421 63.500 63.100 -0.034 0.000 0.777 484 P CB 0.352 32.030 31.700 -0.036 0.000 0.814 485 L N -1.019 120.177 121.223 -0.044 0.000 2.313 485 L HA -0.045 4.296 4.340 0.002 0.000 0.214 485 L C 2.526 179.347 176.870 -0.082 0.000 1.119 485 L CA 0.524 55.341 54.840 -0.040 0.000 0.809 485 L CB -0.668 41.385 42.059 -0.011 0.000 0.933 485 L HN -0.138 nan 8.230 nan 0.000 0.449 486 I N 0.687 121.184 120.570 -0.123 0.000 2.087 486 I HA -0.266 3.905 4.170 0.002 0.000 0.240 486 I C -0.378 175.623 176.117 -0.192 0.000 1.054 486 I CA 1.737 62.900 61.300 -0.227 0.000 1.311 486 I CB -1.516 36.341 38.000 -0.237 0.000 1.024 486 I HN 0.227 nan 8.210 nan 0.000 0.402 487 P HA -0.096 nan 4.420 nan 0.000 0.228 487 P C 1.381 178.639 177.300 -0.070 0.000 1.151 487 P CA 1.417 64.462 63.100 -0.093 0.000 0.770 487 P CB -0.044 31.619 31.700 -0.063 0.000 0.786 488 M N -2.724 116.842 119.600 -0.056 0.000 2.382 488 M HA 0.092 4.573 4.480 0.002 0.000 0.247 488 M C 0.618 176.917 176.300 -0.002 0.000 1.104 488 M CA -0.087 55.201 55.300 -0.018 0.000 1.030 488 M CB -0.021 32.583 32.600 0.007 0.000 1.424 488 M HN -0.122 nan 8.290 nan 0.000 0.486 489 C N 3.572 122.847 119.300 -0.041 0.000 2.566 489 C HA 0.211 4.672 4.460 0.002 0.000 0.393 489 C C -1.105 173.873 174.990 -0.020 0.000 1.309 489 C CA -1.437 57.572 59.018 -0.016 0.000 1.801 489 C CB 0.330 27.986 27.740 -0.138 0.000 2.493 489 C HN 0.250 nan 8.230 nan 0.000 0.575 490 P HA -0.041 nan 4.420 nan 0.000 0.223 490 P C 1.318 178.619 177.300 0.002 0.000 1.151 490 P CA 1.374 64.518 63.100 0.074 0.000 0.787 490 P CB 0.060 31.856 31.700 0.161 0.000 0.788 491 I N -1.447 119.052 120.570 -0.118 0.000 2.286 491 I HA -0.156 4.015 4.170 0.002 0.000 0.245 491 I C 2.139 178.142 176.117 -0.189 0.000 1.104 491 I CA 1.001 62.110 61.300 -0.318 0.000 1.397 491 I CB -0.511 37.145 38.000 -0.573 0.000 1.072 491 I HN -0.193 nan 8.210 nan 0.000 0.417 492 V N 0.939 120.728 119.914 -0.209 0.000 2.295 492 V HA -0.281 3.840 4.120 0.002 0.000 0.246 492 V C 2.119 178.125 176.094 -0.147 0.000 1.049 492 V CA 1.788 63.949 62.300 -0.232 0.000 1.024 492 V CB -0.666 30.910 31.823 -0.412 0.000 0.648 492 V HN 0.373 nan 8.190 nan 0.000 0.447 493 K N 0.950 121.283 120.400 -0.111 0.000 2.574 493 K HA -0.072 4.249 4.320 0.002 0.000 0.193 493 K C 2.065 178.646 176.600 -0.032 0.000 1.035 493 K CA 1.117 57.364 56.287 -0.067 0.000 0.982 493 K CB -0.237 32.237 32.500 -0.043 0.000 0.795 493 K HN 0.672 nan 8.250 nan 0.000 0.491 494 S N 0.475 116.162 115.700 -0.022 0.000 2.481 494 S HA -0.018 4.453 4.470 0.002 0.000 0.231 494 S C 0.861 175.458 174.600 -0.005 0.000 0.996 494 S CA 0.239 58.455 58.200 0.027 0.000 0.942 494 S CB -0.276 62.967 63.200 0.072 0.000 0.768 494 S HN 0.154 nan 8.310 nan 0.000 0.520 495 I N 2.171 122.708 120.570 -0.056 0.000 2.308 495 I HA 0.282 4.453 4.170 0.002 0.000 0.293 495 I C 1.477 177.529 176.117 -0.108 0.000 1.078 495 I CA -0.357 60.877 61.300 -0.110 0.000 1.292 495 I CB 1.027 38.917 38.000 -0.183 0.000 1.423 495 I HN 0.229 nan 8.210 nan 0.000 0.493 496 A N 5.607 128.379 122.820 -0.080 0.000 1.933 496 A HA -0.177 4.144 4.320 0.002 0.000 0.218 496 A C 1.167 178.704 177.584 -0.079 0.000 1.175 496 A CA 1.041 53.045 52.037 -0.055 0.000 0.628 496 A CB -0.400 18.591 19.000 -0.014 0.000 0.814 496 A HN 0.811 nan 8.150 nan 0.000 0.444 497 N N 0.319 118.938 118.700 -0.135 0.000 2.422 497 N HA 0.203 4.944 4.740 0.002 0.000 0.264 497 N C -1.782 173.606 175.510 -0.202 0.000 1.063 497 N CA -1.718 51.248 53.050 -0.141 0.000 0.959 497 N CB 1.431 39.841 38.487 -0.129 0.000 1.087 497 N HN 0.029 nan 8.380 nan 0.000 0.483 498 P HA -0.138 nan 4.420 nan 0.000 0.220 498 P C 0.240 177.476 177.300 -0.106 0.000 1.148 498 P CA 1.271 64.310 63.100 -0.102 0.000 0.803 498 P CB 0.332 32.001 31.700 -0.052 0.000 0.782 499 E N -0.030 120.119 120.200 -0.085 0.000 2.208 499 E HA -0.033 4.318 4.350 0.002 0.000 0.193 499 E C 2.245 178.747 176.600 -0.164 0.000 0.988 499 E CA 0.993 57.390 56.400 -0.005 0.000 0.828 499 E CB -0.454 29.355 29.700 0.182 0.000 0.763 499 E HN 0.199 nan 8.360 nan 0.000 0.478 500 A N 0.511 122.946 122.820 -0.641 0.000 1.897 500 A HA -0.103 4.218 4.320 0.002 0.000 0.215 500 A C 2.406 179.730 177.584 -0.433 0.000 1.181 500 A CA 0.843 52.248 52.037 -1.054 0.000 0.620 500 A CB -0.538 17.440 19.000 -1.703 0.000 0.821 500 A HN 0.122 nan 8.150 nan 0.000 0.443 501 V N 0.316 120.052 119.914 -0.297 0.000 2.324 501 V HA -0.305 3.816 4.120 0.002 0.000 0.250 501 V C 2.710 178.765 176.094 -0.065 0.000 1.060 501 V CA 2.099 64.305 62.300 -0.158 0.000 1.042 501 V CB -0.804 30.928 31.823 -0.151 0.000 0.650 501 V HN 0.534 nan 8.190 nan 0.000 0.450 502 Q N -0.309 119.460 119.800 -0.053 0.000 2.135 502 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 502 Q C 2.261 178.291 176.000 0.050 0.000 0.981 502 Q CA 1.596 57.405 55.803 0.009 0.000 0.856 502 Q CB -0.397 28.354 28.738 0.021 0.000 0.902 502 Q HN 0.691 nan 8.270 nan 0.000 0.425 503 Q N -0.268 119.558 119.800 0.042 0.000 2.364 503 Q HA -0.039 4.302 4.340 0.002 0.000 0.209 503 Q C 1.562 177.648 176.000 0.144 0.000 0.977 503 Q CA 0.528 56.377 55.803 0.077 0.000 0.885 503 Q CB 0.160 28.951 28.738 0.089 0.000 0.941 503 Q HN 0.361 nan 8.270 nan 0.000 0.464 504 L N 0.116 121.430 121.223 0.152 0.000 2.607 504 L HA 0.220 4.561 4.340 0.002 0.000 0.228 504 L C 0.289 177.252 176.870 0.155 0.000 1.123 504 L CA -0.174 54.806 54.840 0.232 0.000 0.890 504 L CB 0.406 42.573 42.059 0.180 0.000 1.103 504 L HN 0.075 nan 8.230 nan 0.000 0.468 505 I N 0.967 121.626 120.570 0.148 0.000 2.312 505 I HA 0.276 4.447 4.170 0.002 0.000 0.291 505 I C 0.678 176.862 176.117 0.113 0.000 1.031 505 I CA -0.342 61.007 61.300 0.082 0.000 1.293 505 I CB 1.284 39.332 38.000 0.081 0.000 1.403 505 I HN -0.041 nan 8.210 nan 0.000 0.484 506 A N 7.836 130.648 122.820 -0.013 0.000 2.388 506 A HA 0.436 4.757 4.320 0.002 0.000 0.257 506 A C -0.083 177.671 177.584 0.284 0.000 1.095 506 A CA -0.478 51.633 52.037 0.123 0.000 0.791 506 A CB 0.341 19.272 19.000 -0.114 0.000 1.029 506 A HN 0.574 nan 8.150 nan 0.000 0.489 507 K N 1.687 122.268 120.400 0.302 0.000 2.138 507 K HA 0.352 4.673 4.320 0.002 0.000 0.263 507 K C -0.552 176.133 176.600 0.141 0.000 0.965 507 K CA -0.928 55.504 56.287 0.241 0.000 0.868 507 K CB 1.745 34.321 32.500 0.127 0.000 1.083 507 K HN 0.576 nan 8.250 nan 0.000 0.443 508 L N 2.204 123.407 121.223 -0.033 0.000 2.540 508 L HA -0.012 4.329 4.340 0.002 0.000 0.276 508 L C -0.230 176.502 176.870 -0.230 0.000 1.212 508 L CA 0.835 55.403 54.840 -0.453 0.000 0.893 508 L CB -0.052 41.867 42.059 -0.233 0.000 1.138 508 L HN 0.529 nan 8.230 nan 0.000 0.491 509 D N 4.928 125.168 120.400 -0.267 0.000 2.408 509 D HA 0.186 4.827 4.640 0.002 0.000 0.261 509 D C 0.760 176.996 176.300 -0.106 0.000 1.190 509 D CA -0.383 53.547 54.000 -0.117 0.000 0.910 509 D CB 0.707 41.472 40.800 -0.059 0.000 1.097 509 D HN 0.498 nan 8.370 nan 0.000 0.522 510 M N 1.471 121.020 119.600 -0.086 0.000 2.279 510 M HA -0.088 4.393 4.480 0.002 0.000 0.264 510 M C 1.208 177.481 176.300 -0.045 0.000 1.062 510 M CA 0.703 55.964 55.300 -0.064 0.000 1.099 510 M CB -0.642 31.928 32.600 -0.050 0.000 1.394 510 M HN 0.370 nan 8.290 nan 0.000 0.426 511 N N 0.793 119.469 118.700 -0.040 0.000 2.223 511 N HA -0.149 4.592 4.740 0.002 0.000 0.185 511 N C 1.180 176.671 175.510 -0.033 0.000 1.016 511 N CA 1.117 54.147 53.050 -0.032 0.000 0.863 511 N CB -0.439 38.031 38.487 -0.029 0.000 0.983 511 N HN 0.376 nan 8.380 nan 0.000 0.429 512 N N 0.255 118.935 118.700 -0.035 0.000 2.280 512 N HA 0.163 4.904 4.740 0.002 0.000 0.192 512 N C -0.300 175.199 175.510 -0.017 0.000 1.109 512 N CA -0.174 52.859 53.050 -0.028 0.000 0.855 512 N CB 0.284 38.756 38.487 -0.025 0.000 0.974 512 N HN 0.162 nan 8.380 nan 0.000 0.482 513 A N 0.152 122.958 122.820 -0.023 0.000 2.366 513 A HA 0.342 4.663 4.320 0.002 0.000 0.249 513 A C -0.105 177.475 177.584 -0.007 0.000 1.084 513 A CA -0.257 51.771 52.037 -0.014 0.000 0.794 513 A CB 0.185 19.169 19.000 -0.027 0.000 1.034 513 A HN 0.223 nan 8.150 nan 0.000 0.491 514 N N 1.668 120.370 118.700 0.002 0.000 2.485 514 N HA 0.385 5.126 4.740 0.002 0.000 0.243 514 N C -2.851 172.660 175.510 0.001 0.000 0.987 514 N CA -1.433 51.620 53.050 0.004 0.000 0.940 514 N CB 0.952 39.447 38.487 0.012 0.000 1.122 514 N HN 0.276 nan 8.380 nan 0.000 0.509 515 P HA 0.011 nan 4.420 nan 0.000 0.264 515 P C 0.387 177.686 177.300 -0.001 0.000 1.183 515 P CA 0.193 63.290 63.100 -0.004 0.000 0.763 515 P CB 0.391 32.088 31.700 -0.005 0.000 0.807 516 M N -0.323 119.276 119.600 -0.002 0.000 2.682 516 M HA -0.249 4.232 4.480 0.002 0.000 0.196 516 M C 0.183 176.484 176.300 0.002 0.000 0.542 516 M CA 1.346 56.645 55.300 -0.001 0.000 0.593 516 M CB -2.222 30.377 32.600 -0.000 0.000 2.183 516 M HN 0.516 nan 8.290 nan 0.000 0.663 517 D N -0.320 120.083 120.400 0.004 0.000 2.900 517 D HA 0.229 4.870 4.640 0.002 0.000 0.175 517 D C -0.009 176.299 176.300 0.012 0.000 1.476 517 D CA 1.579 55.584 54.000 0.009 0.000 1.488 517 D CB 0.703 41.510 40.800 0.011 0.000 1.426 517 D HN 0.605 nan 8.370 nan 0.000 0.295 518 C N 1.022 120.332 119.300 0.017 0.000 2.985 518 C HA 0.810 5.271 4.460 0.002 0.000 0.314 518 C C 0.031 175.035 174.990 0.023 0.000 1.215 518 C CA -1.221 57.813 59.018 0.027 0.000 1.414 518 C CB 0.342 28.109 27.740 0.044 0.000 1.842 518 C HN 0.362 nan 8.230 nan 0.000 0.477 519 L N 1.861 123.103 121.223 0.030 0.000 0.000 519 L HA 0.817 5.158 4.340 0.002 0.000 0.000 519 L C 0.696 177.584 176.870 0.030 0.000 0.000 519 L CA -0.065 54.778 54.840 0.005 0.000 0.000 519 L CB 1.111 43.169 42.059 -0.003 0.000 0.000 519 L HN 1.091 nan 8.230 nan 0.000 0.000 520 A N -0.172 122.621 122.820 -0.046 0.000 2.549 520 A HA 0.702 5.023 4.320 0.002 0.000 0.297 520 A C -1.946 175.534 177.584 -0.172 0.000 1.061 520 A CA -0.341 51.698 52.037 0.003 0.000 0.690 520 A CB 1.154 20.157 19.000 0.004 0.000 1.287 520 A HN 0.460 nan 8.150 nan 0.000 0.402 521 Y N 0.089 120.479 120.300 0.149 0.000 2.446 521 Y HA 0.703 5.254 4.550 0.001 0.000 0.345 521 Y C 0.299 176.287 175.900 0.147 0.000 0.984 521 Y CA -0.422 57.778 58.100 0.166 0.000 1.058 521 Y CB 2.262 40.864 38.460 0.237 0.000 1.220 521 Y HN 0.778 nan 8.280 nan 0.000 0.455 522 R N 2.929 123.585 120.500 0.261 0.000 2.343 522 R HA 0.551 4.892 4.340 0.002 0.000 0.320 522 R C -2.288 174.182 176.300 0.283 0.000 0.956 522 R CA -0.478 55.740 56.100 0.198 0.000 0.836 522 R CB 0.461 30.827 30.300 0.111 0.000 1.151 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.351 124.348 119.950 0.077 0.000 2.577 523 F HA 0.441 4.969 4.527 0.001 0.000 0.344 523 F C -1.322 174.521 175.800 0.072 0.000 1.145 523 F CA -0.951 57.067 58.000 0.029 0.000 0.996 523 F CB 1.323 40.289 39.000 -0.057 0.000 1.248 523 F HN 0.543 nan 8.300 nan 0.000 0.447 524 D N 6.342 126.532 120.400 -0.350 0.000 2.181 524 D HA 0.502 5.144 4.640 0.002 0.000 0.248 524 D C -0.324 175.641 176.300 -0.559 0.000 1.020 524 D CA 0.071 53.896 54.000 -0.293 0.000 0.891 524 D CB 2.502 43.218 40.800 -0.140 0.000 1.187 524 D HN 0.428 nan 8.370 nan 0.000 0.443 525 I N 0.864 121.224 120.570 -0.351 0.000 2.474 525 I HA 0.284 4.456 4.170 0.002 0.000 0.294 525 I C -0.516 175.515 176.117 -0.144 0.000 1.005 525 I CA -0.957 60.151 61.300 -0.320 0.000 1.113 525 I CB 2.198 40.060 38.000 -0.231 0.000 1.289 525 I HN -0.079 nan 8.210 nan 0.000 0.436 526 V N 6.765 126.619 119.914 -0.100 0.000 2.378 526 V HA 0.440 4.561 4.120 0.002 0.000 0.288 526 V C 0.016 176.114 176.094 0.006 0.000 1.016 526 V CA -0.533 61.742 62.300 -0.041 0.000 0.840 526 V CB 1.340 33.137 31.823 -0.042 0.000 0.994 526 V HN 0.477 nan 8.190 nan 0.000 0.431 527 L N 3.799 125.036 121.223 0.024 0.000 2.375 527 L HA 0.599 4.940 4.340 0.002 0.000 0.268 527 L C 0.781 177.695 176.870 0.073 0.000 1.058 527 L CA -0.956 53.919 54.840 0.057 0.000 0.803 527 L CB 1.184 43.280 42.059 0.062 0.000 1.212 527 L HN 0.543 nan 8.230 nan 0.000 0.451 528 R N 0.555 121.114 120.500 0.099 0.000 2.566 528 R HA 0.022 4.364 4.340 0.002 0.000 0.273 528 R C 0.334 176.759 176.300 0.210 0.000 0.981 528 R CA 0.103 56.282 56.100 0.133 0.000 1.091 528 R CB 0.060 30.457 30.300 0.162 0.000 0.924 528 R HN 0.820 nan 8.270 nan 0.000 0.411 529 G N 1.960 110.830 108.800 0.116 0.000 2.380 529 G HA2 -0.033 3.928 3.960 0.002 0.000 0.242 529 G HA3 -0.033 3.928 3.960 0.002 0.000 0.242 529 G C -0.598 174.505 174.900 0.338 0.000 1.298 529 G CA -0.304 44.900 45.100 0.172 0.000 0.878 529 G HN 0.551 nan 8.290 nan 0.000 0.542 530 Q N 0.739 120.718 119.800 0.298 0.000 2.322 530 Q HA 0.500 4.841 4.340 0.002 0.000 0.265 530 Q C 0.207 176.089 176.000 -0.197 0.000 0.985 530 Q CA -0.847 54.864 55.803 -0.153 0.000 0.849 530 Q CB 1.123 29.788 28.738 -0.122 0.000 1.274 530 Q HN 0.786 nan 8.270 nan 0.000 0.449 531 R N 0.095 120.402 120.500 -0.322 0.000 2.888 531 R HA 0.773 5.114 4.340 0.002 0.000 0.264 531 R C -1.062 175.046 176.300 -0.321 0.000 1.045 531 R CA -0.876 55.027 56.100 -0.328 0.000 0.962 531 R CB 0.726 30.861 30.300 -0.275 0.000 1.210 531 R HN 0.348 nan 8.270 nan 0.000 0.479 532 K N 0.396 120.630 120.400 -0.277 0.000 2.118 532 K HA 0.279 4.601 4.320 0.002 0.000 0.264 532 K C 0.205 176.648 176.600 -0.262 0.000 1.000 532 K CA -0.114 56.038 56.287 -0.225 0.000 0.929 532 K CB 0.455 32.855 32.500 -0.167 0.000 1.021 532 K HN 0.777 nan 8.250 nan 0.000 0.463 533 T N -0.092 114.344 114.554 -0.198 0.000 2.919 533 T HA 0.445 4.796 4.350 0.002 0.000 0.302 533 T C 0.011 174.644 174.700 -0.113 0.000 1.031 533 T CA 0.045 62.041 62.100 -0.174 0.000 1.127 533 T CB -0.006 68.811 68.868 -0.086 0.000 0.952 533 T HN 1.029 nan 8.240 nan 0.000 0.540 534 H N -0.163 118.886 119.070 -0.035 0.000 2.865 534 H HA 0.473 5.030 4.556 0.002 0.000 0.362 534 H C -0.349 175.013 175.328 0.057 0.000 1.114 534 H CA -2.720 53.276 56.048 -0.088 0.000 1.208 534 H CB -0.110 29.624 29.762 -0.047 0.000 1.727 534 H HN 0.575 nan 8.280 nan 0.000 0.534 535 F N -0.691 119.338 119.950 0.130 0.000 3.097 535 F HA -0.268 4.260 4.527 0.002 0.000 0.278 535 F C 0.629 176.468 175.800 0.065 0.000 0.917 535 F CA 1.247 59.278 58.000 0.051 0.000 0.962 535 F CB -1.657 37.329 39.000 -0.024 0.000 0.964 535 F HN 0.714 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.302 120.200 0.169 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.475 56.400 0.124 0.000 0.976 536 E CB 0.000 29.748 29.700 0.081 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440