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 3pce_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.301 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 0.000 0.000 0.726 302 A N -0.162 122.657 122.820 -0.001 0.000 2.406 302 A HA 0.588 4.909 4.320 0.002 0.000 0.243 302 A C 0.304 177.894 177.584 0.009 0.000 1.082 302 A CA 0.897 52.936 52.037 0.003 0.000 0.786 302 A CB -0.396 18.604 19.000 0.000 0.000 1.029 302 A HN 1.033 nan 8.150 nan 0.000 0.495 303 Q N 0.258 120.066 119.800 0.014 0.000 2.372 303 Q HA 0.507 4.848 4.340 0.002 0.000 0.273 303 Q C -0.871 175.143 176.000 0.023 0.000 1.078 303 Q CA -0.234 55.577 55.803 0.014 0.000 0.806 303 Q CB 1.251 29.992 28.738 0.006 0.000 1.332 303 Q HN 0.886 nan 8.270 nan 0.000 0.435 304 D N 0.883 121.296 120.400 0.021 0.000 2.498 304 D HA 0.117 4.758 4.640 0.002 0.000 0.229 304 D C 0.443 176.748 176.300 0.010 0.000 1.188 304 D CA 0.424 54.441 54.000 0.028 0.000 1.028 304 D CB 0.091 40.907 40.800 0.027 0.000 1.087 304 D HN 0.636 nan 8.370 nan 0.000 0.510 305 N N 0.241 118.944 118.700 0.005 0.000 2.181 305 N HA 0.088 4.828 4.740 0.002 0.000 0.207 305 N C -0.441 175.029 175.510 -0.068 0.000 1.182 305 N CA -0.423 52.609 53.050 -0.030 0.000 0.893 305 N CB 0.758 39.228 38.487 -0.027 0.000 1.032 305 N HN -0.004 nan 8.380 nan 0.000 0.513 306 S N -0.207 115.455 115.700 -0.063 0.000 2.638 306 S HA 0.634 5.105 4.470 0.002 0.000 0.302 306 S C -0.825 173.669 174.600 -0.176 0.000 1.096 306 S CA -0.868 57.212 58.200 -0.199 0.000 0.953 306 S CB 1.864 64.861 63.200 -0.339 0.000 1.107 306 S HN 0.058 nan 8.310 nan 0.000 0.503 307 R N 0.566 120.866 120.500 -0.333 0.000 2.744 307 R HA 0.554 4.895 4.340 0.002 0.000 0.279 307 R C -1.785 174.304 176.300 -0.352 0.000 0.977 307 R CA -0.483 55.522 56.100 -0.160 0.000 0.906 307 R CB 1.057 31.299 30.300 -0.096 0.000 1.197 307 R HN 0.533 nan 8.270 nan 0.000 0.463 308 F N 0.395 120.361 119.950 0.027 0.000 2.482 308 F HA 0.312 4.840 4.527 0.001 0.000 0.331 308 F C 0.663 176.480 175.800 0.029 0.000 1.115 308 F CA -1.078 56.945 58.000 0.038 0.000 0.955 308 F CB 1.526 40.546 39.000 0.033 0.000 1.136 308 F HN 0.022 nan 8.300 nan 0.000 0.452 309 V N 4.891 124.899 119.914 0.157 0.000 2.752 309 V HA -0.137 3.984 4.120 0.002 0.000 0.306 309 V C 0.656 176.803 176.094 0.089 0.000 1.099 309 V CA -0.006 62.337 62.300 0.071 0.000 1.240 309 V CB -0.366 31.434 31.823 -0.038 0.000 0.887 309 V HN 0.341 nan 8.190 nan 0.000 0.499 310 I N 5.367 125.977 120.570 0.067 0.000 2.752 310 I HA 0.085 4.256 4.170 0.002 0.000 0.287 310 I C 1.088 177.246 176.117 0.068 0.000 1.188 310 I CA 0.346 61.687 61.300 0.069 0.000 1.427 310 I CB -0.238 37.795 38.000 0.056 0.000 1.365 310 I HN 0.629 nan 8.210 nan 0.000 0.585 311 R N 3.258 123.813 120.500 0.092 0.000 2.594 311 R HA 0.055 4.396 4.340 0.002 0.000 0.272 311 R C -0.201 176.190 176.300 0.151 0.000 1.074 311 R CA -0.401 55.785 56.100 0.144 0.000 1.105 311 R CB 0.383 30.781 30.300 0.164 0.000 1.008 311 R HN 0.460 nan 8.270 nan 0.000 0.472 312 D N 1.989 122.503 120.400 0.189 0.000 2.428 312 D HA 0.082 4.723 4.640 0.002 0.000 0.221 312 D C 0.464 176.939 176.300 0.291 0.000 1.123 312 D CA -0.216 53.884 54.000 0.166 0.000 0.869 312 D CB 0.650 41.489 40.800 0.065 0.000 1.032 312 D HN 0.335 nan 8.370 nan 0.000 0.506 313 R N 2.333 122.970 120.500 0.228 0.000 2.316 313 R HA 0.056 4.397 4.340 0.002 0.000 0.202 313 R C 0.864 177.276 176.300 0.186 0.000 1.029 313 R CA 0.414 56.645 56.100 0.219 0.000 1.018 313 R CB 0.240 30.625 30.300 0.141 0.000 0.888 313 R HN 0.401 nan 8.270 nan 0.000 0.471 314 N N -0.586 118.222 118.700 0.179 0.000 2.353 314 N HA -0.111 4.630 4.740 0.002 0.000 0.185 314 N C 0.886 176.510 175.510 0.190 0.000 1.098 314 N CA 0.381 53.520 53.050 0.150 0.000 0.872 314 N CB 0.210 38.767 38.487 0.116 0.000 0.970 314 N HN 0.404 nan 8.380 nan 0.000 0.467 315 W N 1.937 123.234 121.300 -0.006 0.000 2.526 315 W HA 0.020 4.680 4.660 -0.001 0.000 0.294 315 W C 0.486 176.948 176.519 -0.095 0.000 1.181 315 W CA 0.641 57.934 57.345 -0.087 0.000 1.373 315 W CB -0.077 29.277 29.460 -0.176 0.000 1.112 315 W HN -0.006 nan 8.180 nan 0.000 0.545 316 H N 1.422 120.567 119.070 0.126 0.000 2.671 316 H HA 0.102 4.659 4.556 0.002 0.000 0.372 316 H C -1.741 173.581 175.328 -0.011 0.000 1.227 316 H CA -0.913 55.149 56.048 0.024 0.000 1.426 316 H CB -0.066 29.752 29.762 0.094 0.000 1.480 316 H HN -0.104 nan 8.280 nan 0.000 0.611 317 P HA 0.015 nan 4.420 nan 0.000 0.269 317 P C 0.074 177.430 177.300 0.093 0.000 1.215 317 P CA -0.310 62.830 63.100 0.067 0.000 0.780 317 P CB 1.127 32.863 31.700 0.059 0.000 0.898 318 K N 0.974 121.417 120.400 0.071 0.000 2.102 318 K HA 0.339 4.660 4.320 0.002 0.000 0.244 318 K C 1.486 178.127 176.600 0.068 0.000 1.021 318 K CA -0.427 55.901 56.287 0.067 0.000 0.913 318 K CB 0.418 32.950 32.500 0.054 0.000 1.062 318 K HN 0.437 nan 8.250 nan 0.000 0.485 319 A N 1.120 123.973 122.820 0.054 0.000 1.898 319 A HA -0.088 4.233 4.320 0.002 0.000 0.216 319 A C 0.837 178.446 177.584 0.042 0.000 1.181 319 A CA 0.975 53.040 52.037 0.046 0.000 0.620 319 A CB -0.179 18.838 19.000 0.030 0.000 0.819 319 A HN 0.424 nan 8.150 nan 0.000 0.442 320 L N 2.002 123.246 121.223 0.035 0.000 2.282 320 L HA 0.435 4.776 4.340 0.002 0.000 0.287 320 L C -0.112 176.785 176.870 0.044 0.000 1.075 320 L CA 0.601 55.457 54.840 0.028 0.000 0.839 320 L CB 0.667 42.735 42.059 0.015 0.000 1.219 320 L HN 0.217 nan 8.230 nan 0.000 0.434 321 T N 2.665 117.257 114.554 0.065 0.000 3.226 321 T HA 0.401 4.752 4.350 0.002 0.000 0.378 321 T C -1.896 172.864 174.700 0.100 0.000 1.380 321 T CA -1.547 60.607 62.100 0.091 0.000 1.396 321 T CB 0.844 69.790 68.868 0.130 0.000 1.044 321 T HN 0.381 nan 8.240 nan 0.000 0.586 322 P HA -0.153 nan 4.420 nan 0.000 0.218 322 P C 0.947 178.283 177.300 0.060 0.000 1.150 322 P CA 1.209 64.333 63.100 0.040 0.000 0.841 322 P CB 0.156 31.867 31.700 0.019 0.000 0.784 323 D N -2.445 118.005 120.400 0.083 0.000 2.263 323 D HA -0.142 4.499 4.640 0.002 0.000 0.208 323 D C 0.524 176.928 176.300 0.173 0.000 0.971 323 D CA 0.871 54.924 54.000 0.088 0.000 0.867 323 D CB -0.611 40.230 40.800 0.068 0.000 0.929 323 D HN 0.227 nan 8.370 nan 0.000 0.492 324 Y N 2.151 122.486 120.300 0.059 0.000 2.751 324 Y HA 0.196 4.747 4.550 0.002 0.000 0.333 324 Y C 1.035 176.980 175.900 0.076 0.000 1.122 324 Y CA -1.193 56.981 58.100 0.123 0.000 1.367 324 Y CB -0.382 38.160 38.460 0.137 0.000 1.242 324 Y HN -0.249 nan 8.280 nan 0.000 0.505 325 K N 1.252 121.712 120.400 0.100 0.000 2.052 325 K HA -0.225 4.096 4.320 0.002 0.000 0.215 325 K C 1.647 178.156 176.600 -0.151 0.000 1.053 325 K CA 2.542 58.805 56.287 -0.039 0.000 0.934 325 K CB -0.146 32.332 32.500 -0.037 0.000 0.717 325 K HN 0.508 nan 8.250 nan 0.000 0.450 326 T N 0.745 115.144 114.554 -0.260 0.000 2.849 326 T HA -0.151 4.200 4.350 0.002 0.000 0.270 326 T C 1.988 176.477 174.700 -0.353 0.000 1.066 326 T CA 1.574 63.499 62.100 -0.292 0.000 1.130 326 T CB -0.314 68.375 68.868 -0.297 0.000 0.864 326 T HN 0.440 nan 8.240 nan 0.000 0.481 327 S N 1.039 116.432 115.700 -0.512 0.000 2.447 327 S HA -0.018 4.453 4.470 0.002 0.000 0.233 327 S C 1.969 176.486 174.600 -0.137 0.000 1.006 327 S CA 0.418 58.440 58.200 -0.296 0.000 0.957 327 S CB -0.741 62.323 63.200 -0.226 0.000 0.773 327 S HN 0.530 nan 8.310 nan 0.000 0.507 328 I N 2.044 122.543 120.570 -0.117 0.000 2.127 328 I HA -0.156 4.015 4.170 0.002 0.000 0.241 328 I C 2.948 179.033 176.117 -0.054 0.000 1.075 328 I CA 1.555 62.817 61.300 -0.063 0.000 1.334 328 I CB -0.545 37.426 38.000 -0.049 0.000 1.040 328 I HN 0.472 nan 8.210 nan 0.000 0.405 329 A N 0.042 122.825 122.820 -0.062 0.000 2.208 329 A HA 0.052 4.373 4.320 0.002 0.000 0.209 329 A C 1.884 179.441 177.584 -0.045 0.000 1.161 329 A CA 0.460 52.470 52.037 -0.046 0.000 0.782 329 A CB -0.271 18.703 19.000 -0.042 0.000 0.816 329 A HN 0.336 nan 8.150 nan 0.000 0.477 330 R N 0.498 120.961 120.500 -0.061 0.000 2.552 330 R HA 0.157 4.498 4.340 0.002 0.000 0.314 330 R C -0.529 175.751 176.300 -0.034 0.000 1.041 330 R CA 0.394 56.465 56.100 -0.049 0.000 1.076 330 R CB 0.365 30.628 30.300 -0.063 0.000 1.290 330 R HN 0.484 nan 8.270 nan 0.000 0.563 331 S N 0.285 115.968 115.700 -0.027 0.000 2.500 331 S HA 0.567 5.038 4.470 0.002 0.000 0.301 331 S C -2.513 172.084 174.600 -0.006 0.000 1.092 331 S CA -1.756 56.437 58.200 -0.011 0.000 1.030 331 S CB 2.061 65.257 63.200 -0.008 0.000 1.031 331 S HN -0.109 nan 8.310 nan 0.000 0.483 332 P HA 0.332 nan 4.420 nan 0.000 0.269 332 P C 0.263 177.565 177.300 0.003 0.000 1.209 332 P CA -0.552 62.549 63.100 0.002 0.000 0.776 332 P CB 0.558 32.261 31.700 0.005 0.000 0.876 333 R N -0.000 120.501 120.500 0.003 0.000 2.225 333 R HA 0.120 4.461 4.340 0.002 0.000 0.194 333 R C 0.626 176.930 176.300 0.006 0.000 0.957 333 R CA 0.463 56.565 56.100 0.004 0.000 1.042 333 R CB 0.113 30.414 30.300 0.002 0.000 1.004 333 R HN 0.577 nan 8.270 nan 0.000 0.509 334 Q N 0.517 120.321 119.800 0.006 0.000 2.306 334 Q HA 0.391 4.731 4.340 0.002 0.000 0.241 334 Q C -0.261 175.746 176.000 0.011 0.000 0.948 334 Q CA -0.240 55.568 55.803 0.008 0.000 0.886 334 Q CB 1.162 29.905 28.738 0.007 0.000 1.227 334 Q HN 0.064 nan 8.270 nan 0.000 0.457 335 A N 2.094 124.921 122.820 0.013 0.000 2.407 335 A HA 0.336 4.657 4.320 0.002 0.000 0.248 335 A C 0.076 177.669 177.584 0.015 0.000 1.082 335 A CA -0.431 51.615 52.037 0.016 0.000 0.785 335 A CB 0.095 19.105 19.000 0.017 0.000 1.020 335 A HN 0.671 nan 8.150 nan 0.000 0.489 336 L N 1.564 122.798 121.223 0.017 0.000 2.456 336 L HA 0.182 4.523 4.340 0.002 0.000 0.272 336 L C -0.202 176.678 176.870 0.017 0.000 1.189 336 L CA -0.439 54.411 54.840 0.017 0.000 0.846 336 L CB 0.516 42.587 42.059 0.019 0.000 1.111 336 L HN 0.392 nan 8.230 nan 0.000 0.475 337 V N 2.389 122.312 119.914 0.016 0.000 2.385 337 V HA 0.119 4.239 4.120 0.002 0.000 0.269 337 V C 0.442 176.547 176.094 0.019 0.000 1.043 337 V CA -0.251 62.059 62.300 0.016 0.000 0.906 337 V CB 1.159 32.991 31.823 0.014 0.000 0.995 337 V HN 0.792 nan 8.190 nan 0.000 0.467 338 S N 6.519 122.232 115.700 0.021 0.000 2.548 338 S HA 0.624 5.095 4.470 0.002 0.000 0.277 338 S C -0.088 174.527 174.600 0.024 0.000 1.315 338 S CA -0.266 57.949 58.200 0.025 0.000 1.050 338 S CB 0.422 63.639 63.200 0.028 0.000 0.918 338 S HN 0.699 nan 8.310 nan 0.000 0.497 339 I N 0.191 120.777 120.570 0.026 0.000 2.865 339 I HA 0.671 4.842 4.170 0.002 0.000 0.302 339 I C -2.623 173.513 176.117 0.032 0.000 1.140 339 I CA -2.648 58.668 61.300 0.026 0.000 1.021 339 I CB 1.589 39.602 38.000 0.022 0.000 1.233 339 I HN 0.349 nan 8.210 nan 0.000 0.427 340 P HA 0.239 nan 4.420 nan 0.000 0.272 340 P C -1.129 176.196 177.300 0.042 0.000 1.223 340 P CA -0.148 62.975 63.100 0.039 0.000 0.784 340 P CB 0.705 32.427 31.700 0.035 0.000 0.923 341 Q N 0.562 120.394 119.800 0.054 0.000 2.314 341 Q HA 0.400 4.741 4.340 0.002 0.000 0.258 341 Q C 0.372 176.405 176.000 0.056 0.000 0.954 341 Q CA 0.017 55.859 55.803 0.066 0.000 0.890 341 Q CB 0.752 29.552 28.738 0.103 0.000 1.210 341 Q HN 0.654 nan 8.270 nan 0.000 0.410 342 S N 0.966 116.697 115.700 0.052 0.000 2.732 342 S HA 0.374 4.845 4.470 0.002 0.000 0.293 342 S C 0.582 175.210 174.600 0.046 0.000 1.159 342 S CA -0.907 57.318 58.200 0.042 0.000 0.847 342 S CB 0.481 63.699 63.200 0.030 0.000 1.169 342 S HN 0.759 nan 8.310 nan 0.000 0.501 343 I N 1.346 121.938 120.570 0.037 0.000 2.335 343 I HA -0.175 3.996 4.170 0.002 0.000 0.251 343 I C 2.059 178.193 176.117 0.029 0.000 1.129 343 I CA 1.717 63.039 61.300 0.036 0.000 1.402 343 I CB -0.361 37.654 38.000 0.024 0.000 1.069 343 I HN 0.738 nan 8.210 nan 0.000 0.424 344 S N 0.486 116.199 115.700 0.021 0.000 2.383 344 S HA -0.209 4.262 4.470 0.002 0.000 0.229 344 S C 1.690 176.294 174.600 0.006 0.000 1.030 344 S CA 1.808 60.015 58.200 0.012 0.000 1.002 344 S CB -0.213 62.993 63.200 0.010 0.000 0.829 344 S HN 0.543 nan 8.310 nan 0.000 0.467 345 E N 0.157 120.366 120.200 0.014 0.000 2.276 345 E HA 0.029 4.380 4.350 0.002 0.000 0.193 345 E C 1.988 178.580 176.600 -0.014 0.000 0.983 345 E CA 1.021 57.420 56.400 -0.002 0.000 0.861 345 E CB -0.130 29.577 29.700 0.013 0.000 0.817 345 E HN 0.602 nan 8.360 nan 0.000 0.485 346 T N -1.635 112.954 114.554 0.059 0.000 3.163 346 T HA 0.125 4.476 4.350 0.002 0.000 0.252 346 T C 0.675 175.459 174.700 0.141 0.000 1.056 346 T CA 0.100 62.301 62.100 0.169 0.000 0.947 346 T CB -0.387 68.660 68.868 0.298 0.000 1.016 346 T HN 0.111 nan 8.240 nan 0.000 0.554 347 T N -2.183 112.394 114.554 0.039 0.000 2.910 347 T HA 0.832 5.183 4.350 0.002 0.000 0.287 347 T C -0.039 174.646 174.700 -0.025 0.000 1.050 347 T CA -0.489 61.626 62.100 0.024 0.000 1.011 347 T CB 1.964 70.844 68.868 0.020 0.000 1.195 347 T HN 0.556 nan 8.240 nan 0.000 0.540 348 G N 0.352 109.131 108.800 -0.035 0.000 2.451 348 G HA2 0.626 4.587 3.960 0.002 0.000 0.292 348 G HA3 0.626 4.587 3.960 0.002 0.000 0.292 348 G C -3.147 171.685 174.900 -0.113 0.000 1.427 348 G CA -1.052 44.013 45.100 -0.058 0.000 0.792 348 G HN 0.808 nan 8.290 nan 0.000 0.498 349 P HA 0.247 nan 4.420 nan 0.000 0.275 349 P C -1.086 175.850 177.300 -0.608 0.000 1.228 349 P CA -0.445 62.392 63.100 -0.438 0.000 0.786 349 P CB 1.282 32.615 31.700 -0.610 0.000 0.927 350 N N 2.078 120.424 118.700 -0.591 0.000 2.417 350 N HA 0.171 4.912 4.740 0.002 0.000 0.274 350 N C -0.683 174.500 175.510 -0.545 0.000 0.987 350 N CA -0.435 52.361 53.050 -0.424 0.000 0.912 350 N CB 0.530 38.895 38.487 -0.204 0.000 1.177 350 N HN 0.139 nan 8.380 nan 0.000 0.490 351 F N 1.522 121.480 119.950 0.013 0.000 2.660 351 F HA 0.240 4.768 4.527 0.001 0.000 0.297 351 F C 2.013 177.841 175.800 0.046 0.000 1.132 351 F CA -0.324 57.701 58.000 0.042 0.000 1.372 351 F CB 0.134 39.211 39.000 0.128 0.000 1.003 351 F HN 0.423 nan 8.300 nan 0.000 0.524 352 S N -0.936 114.749 115.700 -0.025 0.000 2.419 352 S HA -0.208 4.263 4.470 0.002 0.000 0.233 352 S C 1.224 175.688 174.600 -0.227 0.000 1.016 352 S CA 1.373 59.486 58.200 -0.146 0.000 0.974 352 S CB -0.515 62.509 63.200 -0.293 0.000 0.786 352 S HN 0.594 nan 8.310 nan 0.000 0.492 353 H N -0.473 118.675 119.070 0.130 0.000 2.549 353 H HA 0.353 4.910 4.556 0.002 0.000 0.279 353 H C -0.028 175.327 175.328 0.045 0.000 1.018 353 H CA -0.664 55.435 56.048 0.084 0.000 1.175 353 H CB 0.154 29.941 29.762 0.042 0.000 1.485 353 H HN 0.143 nan 8.280 nan 0.000 0.543 354 L N 1.594 122.860 121.223 0.070 0.000 2.456 354 L HA 0.212 4.553 4.340 0.002 0.000 0.272 354 L C 0.946 177.628 176.870 -0.312 0.000 1.189 354 L CA 0.080 54.803 54.840 -0.196 0.000 0.846 354 L CB 0.620 42.444 42.059 -0.392 0.000 1.111 354 L HN 0.186 nan 8.230 nan 0.000 0.475 355 G N 5.105 113.746 108.800 -0.265 0.000 2.770 355 G HA2 0.283 4.244 3.960 0.002 0.000 0.307 355 G HA3 0.283 4.244 3.960 0.002 0.000 0.307 355 G C -0.449 174.337 174.900 -0.190 0.000 0.863 355 G CA -0.404 44.617 45.100 -0.131 0.000 1.595 355 G HN 0.445 nan 8.290 nan 0.000 0.496 356 F N 1.325 121.300 119.950 0.042 0.000 2.418 356 F HA 0.434 4.962 4.527 0.002 0.000 0.341 356 F C 1.402 177.218 175.800 0.027 0.000 1.120 356 F CA -0.072 57.950 58.000 0.038 0.000 1.232 356 F CB 1.041 40.065 39.000 0.039 0.000 1.175 356 F HN 0.424 nan 8.300 nan 0.000 0.569 357 G N 0.486 109.411 108.800 0.207 0.000 2.572 357 G HA2 0.406 4.367 3.960 0.002 0.000 0.261 357 G HA3 0.406 4.367 3.960 0.002 0.000 0.261 357 G C 0.663 175.620 174.900 0.095 0.000 1.197 357 G CA -0.232 44.933 45.100 0.109 0.000 0.870 357 G HN 0.901 nan 8.290 nan 0.000 0.548 358 A N -0.230 122.558 122.820 -0.054 0.000 2.067 358 A HA 0.006 4.327 4.320 0.002 0.000 0.219 358 A C 1.441 178.927 177.584 -0.163 0.000 1.158 358 A CA 1.084 53.014 52.037 -0.179 0.000 0.661 358 A CB -0.238 18.531 19.000 -0.386 0.000 0.801 358 A HN 0.614 nan 8.150 nan 0.000 0.452 359 H N -0.773 118.405 119.070 0.180 0.000 2.486 359 H HA 0.149 4.706 4.556 0.001 0.000 0.284 359 H C 0.200 175.622 175.328 0.158 0.000 1.103 359 H CA -0.279 55.844 56.048 0.125 0.000 1.089 359 H CB 0.069 29.865 29.762 0.058 0.000 1.603 359 H HN 0.382 nan 8.280 nan 0.000 0.557 360 D N 0.238 120.852 120.400 0.357 0.000 2.182 360 D HA -0.147 4.494 4.640 0.002 0.000 0.201 360 D C 1.794 178.322 176.300 0.380 0.000 0.986 360 D CA 1.345 55.546 54.000 0.335 0.000 0.847 360 D CB -0.043 40.972 40.800 0.359 0.000 0.942 360 D HN 0.761 nan 8.370 nan 0.000 0.467 361 H N -2.529 116.687 119.070 0.244 0.000 2.586 361 H HA 0.251 4.808 4.556 0.001 0.000 0.273 361 H C -0.266 175.273 175.328 0.352 0.000 0.997 361 H CA -0.345 55.908 56.048 0.342 0.000 1.177 361 H CB 0.349 30.149 29.762 0.063 0.000 1.471 361 H HN -0.209 nan 8.280 nan 0.000 0.538 362 D N 1.133 121.396 120.400 -0.228 0.000 2.472 362 D HA 0.086 4.727 4.640 0.002 0.000 0.234 362 D C 0.471 176.774 176.300 0.005 0.000 1.088 362 D CA -0.561 53.344 54.000 -0.158 0.000 0.882 362 D CB 0.993 41.626 40.800 -0.278 0.000 1.037 362 D HN 0.219 nan 8.370 nan 0.000 0.520 363 L N 3.170 124.435 121.223 0.070 0.000 2.456 363 L HA -0.056 4.285 4.340 0.002 0.000 0.224 363 L C 2.020 178.964 176.870 0.122 0.000 1.148 363 L CA 0.597 55.476 54.840 0.065 0.000 0.825 363 L CB -0.258 41.855 42.059 0.089 0.000 0.937 363 L HN 0.426 nan 8.230 nan 0.000 0.450 364 L N -1.483 119.801 121.223 0.101 0.000 2.240 364 L HA -0.051 4.290 4.340 0.002 0.000 0.211 364 L C 1.819 178.710 176.870 0.036 0.000 1.106 364 L CA 1.563 56.458 54.840 0.092 0.000 0.793 364 L CB -0.146 41.945 42.059 0.052 0.000 0.927 364 L HN 0.202 nan 8.230 nan 0.000 0.446 365 L N -1.010 120.194 121.223 -0.032 0.000 2.878 365 L HA 0.147 4.488 4.340 0.002 0.000 0.253 365 L C 1.266 178.114 176.870 -0.036 0.000 1.135 365 L CA 0.101 54.878 54.840 -0.104 0.000 0.943 365 L CB -0.102 41.729 42.059 -0.380 0.000 1.307 365 L HN 0.316 nan 8.230 nan 0.000 0.545 366 N N 0.233 118.956 118.700 0.038 0.000 2.461 366 N HA -0.084 4.657 4.740 0.002 0.000 0.188 366 N C 0.273 175.851 175.510 0.114 0.000 1.134 366 N CA 0.075 53.184 53.050 0.097 0.000 0.878 366 N CB -0.004 38.557 38.487 0.124 0.000 0.972 366 N HN 0.167 nan 8.380 nan 0.000 0.456 372 L N 1.407 122.658 121.223 0.047 0.000 2.334 372 L HA 0.627 4.968 4.340 0.002 0.000 0.277 372 L C -1.801 175.105 176.870 0.059 0.000 1.075 372 L CA -2.110 52.761 54.840 0.052 0.000 0.804 372 L CB 1.098 43.174 42.059 0.029 0.000 1.174 372 L HN 0.296 nan 8.230 nan 0.000 0.438 373 P HA 0.226 nan 4.420 nan 0.000 0.272 373 P C -0.548 176.740 177.300 -0.021 0.000 1.230 373 P CA -0.089 63.043 63.100 0.054 0.000 0.788 373 P CB 0.510 32.263 31.700 0.088 0.000 0.949 374 I N 0.911 121.444 120.570 -0.061 0.000 2.396 374 I HA 0.617 4.788 4.170 0.002 0.000 0.292 374 I C 0.995 177.031 176.117 -0.135 0.000 0.999 374 I CA 0.664 61.919 61.300 -0.076 0.000 1.310 374 I CB 0.806 38.769 38.000 -0.061 0.000 1.404 374 I HN 0.598 nan 8.210 nan 0.000 0.496 375 G N 4.401 113.133 108.800 -0.113 0.000 2.361 375 G HA2 -0.023 3.938 3.960 0.002 0.000 0.331 375 G HA3 -0.023 3.938 3.960 0.002 0.000 0.331 375 G C -1.338 173.499 174.900 -0.105 0.000 1.324 375 G CA -0.991 44.024 45.100 -0.142 0.000 0.984 375 G HN 0.535 nan 8.290 nan 0.000 0.586 376 E N 0.773 120.905 120.200 -0.114 0.000 2.220 376 E HA 0.288 4.639 4.350 0.002 0.000 0.272 376 E C 0.452 177.023 176.600 -0.048 0.000 1.099 376 E CA -0.052 56.303 56.400 -0.074 0.000 0.907 376 E CB 0.584 30.232 29.700 -0.087 0.000 1.022 376 E HN 0.373 nan 8.360 nan 0.000 0.428 377 R N 3.630 124.124 120.500 -0.011 0.000 2.401 377 R HA 0.335 4.676 4.340 0.002 0.000 0.299 377 R C 0.202 176.543 176.300 0.067 0.000 1.064 377 R CA 0.088 56.202 56.100 0.024 0.000 1.000 377 R CB -0.026 30.290 30.300 0.026 0.000 0.973 377 R HN 0.519 nan 8.270 nan 0.000 0.438 378 I N -1.001 119.632 120.570 0.104 0.000 2.913 378 I HA 0.513 4.684 4.170 0.002 0.000 0.302 378 I C -0.855 175.385 176.117 0.205 0.000 1.246 378 I CA -1.253 60.155 61.300 0.180 0.000 1.010 378 I CB 2.022 40.190 38.000 0.280 0.000 1.259 378 I HN 0.400 nan 8.210 nan 0.000 0.434 379 I N 4.247 124.952 120.570 0.226 0.000 2.359 379 I HA 0.466 4.637 4.170 0.002 0.000 0.294 379 I C -0.675 175.638 176.117 0.325 0.000 0.987 379 I CA -1.051 60.392 61.300 0.239 0.000 1.225 379 I CB 2.017 40.117 38.000 0.167 0.000 1.366 379 I HN 0.317 nan 8.210 nan 0.000 0.466 380 V N 6.085 126.235 119.914 0.394 0.000 2.357 380 V HA 0.776 4.897 4.120 0.002 0.000 0.284 380 V C 0.032 176.403 176.094 0.462 0.000 1.018 380 V CA -0.307 62.282 62.300 0.481 0.000 0.841 380 V CB 1.127 33.285 31.823 0.558 0.000 0.991 380 V HN 0.848 nan 8.190 nan 0.000 0.437 381 A N 3.624 126.589 122.820 0.241 0.000 2.556 381 A HA 1.073 5.394 4.320 0.002 0.000 0.294 381 A C -0.066 177.354 177.584 -0.274 0.000 1.091 381 A CA -0.034 51.913 52.037 -0.149 0.000 0.704 381 A CB 2.265 21.221 19.000 -0.073 0.000 1.300 381 A HN 1.397 nan 8.150 nan 0.000 0.406 382 G N -0.211 108.159 108.800 -0.717 0.000 2.341 382 G HA2 0.560 4.521 3.960 0.002 0.000 0.299 382 G HA3 0.560 4.521 3.960 0.002 0.000 0.299 382 G C -1.619 173.128 174.900 -0.256 0.000 1.274 382 G CA -0.676 44.234 45.100 -0.315 0.000 0.853 382 G HN 0.740 nan 8.290 nan 0.000 0.493 383 R N -0.943 119.504 120.500 -0.088 0.000 2.744 383 R HA 0.665 5.006 4.340 0.002 0.000 0.279 383 R C -1.342 174.929 176.300 -0.048 0.000 0.977 383 R CA -0.621 55.359 56.100 -0.200 0.000 0.906 383 R CB 2.439 32.473 30.300 -0.443 0.000 1.197 383 R HN 0.382 nan 8.270 nan 0.000 0.463 384 V N 4.621 124.518 119.914 -0.029 0.000 2.347 384 V HA 0.399 4.520 4.120 0.002 0.000 0.280 384 V C 0.094 176.159 176.094 -0.049 0.000 1.021 384 V CA -0.582 61.718 62.300 -0.001 0.000 0.847 384 V CB 1.201 33.064 31.823 0.066 0.000 0.990 384 V HN 0.576 nan 8.190 nan 0.000 0.444 385 V N 1.325 121.211 119.914 -0.047 0.000 3.126 385 V HA 0.849 4.970 4.120 0.002 0.000 0.314 385 V C -0.618 175.476 176.094 0.001 0.000 1.138 385 V CA -0.838 61.442 62.300 -0.032 0.000 1.034 385 V CB 2.248 34.040 31.823 -0.051 0.000 1.075 385 V HN 0.772 nan 8.190 nan 0.000 0.442 386 D N 0.118 120.534 120.400 0.026 0.000 2.478 386 D HA 0.282 4.923 4.640 0.002 0.000 0.263 386 D C 0.748 177.040 176.300 -0.014 0.000 1.153 386 D CA -0.418 53.608 54.000 0.043 0.000 1.038 386 D CB 1.235 42.102 40.800 0.112 0.000 1.120 386 D HN 0.620 nan 8.370 nan 0.000 0.564 387 Q N -1.219 118.524 119.800 -0.096 0.000 2.291 387 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 387 Q C 1.027 176.888 176.000 -0.232 0.000 0.976 387 Q CA 1.222 56.892 55.803 -0.221 0.000 0.875 387 Q CB -0.335 28.207 28.738 -0.326 0.000 0.927 387 Q HN 0.520 nan 8.270 nan 0.000 0.450 388 Y N -0.530 119.756 120.300 -0.024 0.000 2.529 388 Y HA 0.135 4.686 4.550 0.002 0.000 0.290 388 Y C 1.590 177.474 175.900 -0.028 0.000 1.177 388 Y CA 0.594 58.677 58.100 -0.027 0.000 1.305 388 Y CB 0.132 38.575 38.460 -0.028 0.000 1.047 388 Y HN 0.193 nan 8.280 nan 0.000 0.522 389 G N 0.682 109.529 108.800 0.079 0.000 2.143 389 G HA2 -0.333 3.628 3.960 0.002 0.000 0.248 389 G HA3 -0.333 3.628 3.960 0.002 0.000 0.248 389 G C 0.254 175.174 174.900 0.033 0.000 0.991 389 G CA 0.234 45.355 45.100 0.035 0.000 0.689 389 G HN 0.395 nan 8.290 nan 0.000 0.522 390 K N 0.794 121.228 120.400 0.057 0.000 2.172 390 K HA 0.564 4.885 4.320 0.002 0.000 0.276 390 K C -2.401 174.205 176.600 0.009 0.000 1.013 390 K CA -2.061 54.246 56.287 0.034 0.000 0.913 390 K CB 1.433 33.965 32.500 0.053 0.000 1.055 390 K HN 0.012 nan 8.250 nan 0.000 0.461 391 P HA -0.009 nan 4.420 nan 0.000 0.272 391 P C -1.147 176.149 177.300 -0.008 0.000 1.223 391 P CA -0.441 62.631 63.100 -0.046 0.000 0.784 391 P CB 0.752 32.413 31.700 -0.064 0.000 0.923 392 V N 4.445 124.355 119.914 -0.006 0.000 2.266 392 V HA 0.285 4.406 4.120 0.002 0.000 0.271 392 V C -1.927 174.184 176.094 0.029 0.000 1.032 392 V CA -1.663 60.656 62.300 0.031 0.000 0.806 392 V CB 0.941 32.796 31.823 0.054 0.000 1.052 392 V HN 0.575 nan 8.190 nan 0.000 0.449 393 P HA 0.300 nan 4.420 nan 0.000 0.281 393 P C -0.178 177.147 177.300 0.042 0.000 1.249 393 P CA -0.247 62.870 63.100 0.029 0.000 0.810 393 P CB 0.738 32.451 31.700 0.023 0.000 1.008 394 N N -2.129 116.596 118.700 0.042 0.000 2.738 394 N HA -0.131 4.610 4.740 0.002 0.000 0.249 394 N C -0.387 175.177 175.510 0.091 0.000 1.047 394 N CA 0.746 53.827 53.050 0.051 0.000 0.707 394 N CB -1.537 36.971 38.487 0.035 0.000 0.937 394 N HN 0.477 nan 8.380 nan 0.000 0.545 395 T N 0.218 114.835 114.554 0.105 0.000 2.918 395 T HA 0.574 4.925 4.350 0.002 0.000 0.286 395 T C -0.687 174.122 174.700 0.182 0.000 1.026 395 T CA -0.696 61.498 62.100 0.156 0.000 1.031 395 T CB 1.192 70.135 68.868 0.125 0.000 1.046 395 T HN 0.197 nan 8.240 nan 0.000 0.479 396 L N 5.225 126.603 121.223 0.258 0.000 2.281 396 L HA 0.580 4.920 4.340 0.002 0.000 0.285 396 L C -1.002 175.957 176.870 0.148 0.000 1.074 396 L CA -0.004 54.956 54.840 0.199 0.000 0.817 396 L CB 0.581 42.712 42.059 0.119 0.000 1.168 396 L HN 0.366 nan 8.230 nan 0.000 0.434 397 V N 5.313 125.312 119.914 0.141 0.000 2.378 397 V HA 0.499 4.620 4.120 0.002 0.000 0.288 397 V C -0.253 175.972 176.094 0.218 0.000 1.016 397 V CA -0.690 61.711 62.300 0.169 0.000 0.840 397 V CB 1.222 33.112 31.823 0.111 0.000 0.994 397 V HN 0.772 nan 8.190 nan 0.000 0.431 398 E N 5.072 125.352 120.200 0.134 0.000 2.227 398 E HA 0.830 5.181 4.350 0.002 0.000 0.268 398 E C -0.724 175.808 176.600 -0.113 0.000 0.907 398 E CA -0.869 55.578 56.400 0.078 0.000 0.786 398 E CB 2.509 32.275 29.700 0.109 0.000 1.191 398 E HN 0.747 nan 8.360 nan 0.000 0.411 399 M N 0.218 119.662 119.600 -0.261 0.000 2.575 399 M HA 0.771 5.252 4.480 0.002 0.000 0.284 399 M C -1.858 174.431 176.300 -0.018 0.000 1.253 399 M CA -0.700 54.305 55.300 -0.493 0.000 0.861 399 M CB 1.408 33.177 32.600 -1.385 0.000 1.733 399 M HN 0.599 nan 8.290 nan 0.000 0.462 400 W N 0.528 121.706 121.300 -0.204 0.000 3.296 400 W HA 0.830 5.492 4.660 0.002 0.000 0.314 400 W C -1.868 174.710 176.519 0.098 0.000 1.238 400 W CA -0.426 56.889 57.345 -0.050 0.000 1.193 400 W CB 0.819 30.273 29.460 -0.011 0.000 1.383 400 W HN 1.188 nan 8.180 nan 0.000 0.545 401 Q N 1.702 121.633 119.800 0.218 0.000 2.738 401 Q HA 0.780 5.121 4.340 0.002 0.000 0.301 401 Q C -1.325 174.570 176.000 -0.174 0.000 0.901 401 Q CA -1.143 54.687 55.803 0.045 0.000 0.756 401 Q CB 1.417 30.124 28.738 -0.051 0.000 1.463 401 Q HN 0.957 nan 8.270 nan 0.000 0.432 402 A N 1.001 123.433 122.820 -0.645 0.000 2.257 402 A HA 0.582 4.903 4.320 0.002 0.000 0.290 402 A C -0.166 177.260 177.584 -0.263 0.000 1.201 402 A CA 0.007 51.584 52.037 -0.766 0.000 0.863 402 A CB -0.017 18.382 19.000 -1.002 0.000 1.256 402 A HN 0.843 nan 8.150 nan 0.000 0.506 403 N N -1.199 117.345 118.700 -0.260 0.000 2.418 403 N HA 0.394 5.134 4.740 0.002 0.000 0.283 403 N C 0.836 176.124 175.510 -0.370 0.000 1.267 403 N CA 0.214 52.993 53.050 -0.451 0.000 0.975 403 N CB 0.152 38.455 38.487 -0.307 0.000 1.167 403 N HN 0.620 nan 8.380 nan 0.000 0.581 404 A N -1.293 121.293 122.820 -0.389 0.000 2.076 404 A HA 0.038 4.359 4.320 0.002 0.000 0.220 404 A C 1.753 179.255 177.584 -0.137 0.000 1.160 404 A CA 1.668 53.548 52.037 -0.261 0.000 0.653 404 A CB -1.421 17.433 19.000 -0.243 0.000 0.801 404 A HN 0.824 nan 8.150 nan 0.000 0.455 405 G N -2.470 106.276 108.800 -0.090 0.000 3.088 405 G HA2 0.388 4.349 3.960 0.002 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.002 0.000 0.217 405 G C 1.060 176.059 174.900 0.165 0.000 1.159 405 G CA 0.459 45.572 45.100 0.023 0.000 0.760 405 G HN 1.587 nan 8.290 nan 0.000 0.550 406 G N -0.407 108.447 108.800 0.090 0.000 2.141 406 G HA2 -0.244 3.717 3.960 0.002 0.000 0.242 406 G HA3 -0.244 3.717 3.960 0.002 0.000 0.242 406 G C 0.307 175.273 174.900 0.111 0.000 0.982 406 G CA 0.255 45.475 45.100 0.201 0.000 0.662 406 G HN 0.707 nan 8.290 nan 0.000 0.527 407 R N -0.044 120.476 120.500 0.034 0.000 2.346 407 R HA 0.687 5.028 4.340 0.002 0.000 0.311 407 R C -0.462 175.797 176.300 -0.068 0.000 0.983 407 R CA -0.859 55.273 56.100 0.053 0.000 0.880 407 R CB 0.276 30.606 30.300 0.050 0.000 1.100 407 R HN 0.152 nan 8.270 nan 0.000 0.453 408 Y N 2.170 122.453 120.300 -0.029 0.000 2.320 408 Y HA 0.361 4.912 4.550 0.001 0.000 0.324 408 Y C 0.778 176.699 175.900 0.036 0.000 1.190 408 Y CA -0.424 57.679 58.100 0.005 0.000 1.215 408 Y CB 1.240 39.684 38.460 -0.027 0.000 1.221 408 Y HN 0.391 nan 8.280 nan 0.000 0.486 409 R N 3.866 124.485 120.500 0.198 0.000 2.870 409 R HA 0.151 4.492 4.340 0.002 0.000 0.254 409 R C -1.393 174.993 176.300 0.143 0.000 1.392 409 R CA 0.062 56.215 56.100 0.088 0.000 1.322 409 R CB -0.488 29.775 30.300 -0.062 0.000 1.205 409 R HN 0.723 nan 8.270 nan 0.000 0.597 410 H N 2.114 121.215 119.070 0.052 0.000 3.085 410 H HA 0.120 4.678 4.556 0.002 0.000 0.356 410 H C -0.134 175.200 175.328 0.010 0.000 1.178 410 H CA -0.580 55.475 56.048 0.012 0.000 1.214 410 H CB 1.469 31.217 29.762 -0.024 0.000 1.881 410 H HN 0.364 nan 8.280 nan 0.000 0.538 411 K N 2.213 122.605 120.400 -0.013 0.000 2.059 411 K HA -0.191 4.130 4.320 0.002 0.000 0.212 411 K C 1.215 177.972 176.600 0.263 0.000 1.050 411 K CA 2.098 58.438 56.287 0.088 0.000 0.927 411 K CB -0.012 32.450 32.500 -0.063 0.000 0.714 411 K HN 0.539 nan 8.250 nan 0.000 0.447 412 N N 0.795 119.833 118.700 0.563 0.000 2.550 412 N HA -0.095 4.646 4.740 0.002 0.000 0.186 412 N C -0.057 175.486 175.510 0.055 0.000 1.110 412 N CA -0.030 53.126 53.050 0.176 0.000 0.912 412 N CB 0.058 38.557 38.487 0.019 0.000 0.968 412 N HN 0.153 nan 8.380 nan 0.000 0.448 413 D N 0.891 121.352 120.400 0.102 0.000 2.347 413 D HA 0.107 4.748 4.640 0.002 0.000 0.235 413 D C -0.090 176.275 176.300 0.108 0.000 1.149 413 D CA -0.304 53.741 54.000 0.076 0.000 0.850 413 D CB 0.510 41.365 40.800 0.090 0.000 1.061 413 D HN -0.117 nan 8.370 nan 0.000 0.487 414 R N 3.552 124.117 120.500 0.108 0.000 2.700 414 R HA 0.088 4.429 4.340 0.002 0.000 0.377 414 R C -0.359 176.032 176.300 0.151 0.000 1.130 414 R CA -0.757 55.404 56.100 0.103 0.000 1.055 414 R CB -1.106 29.239 30.300 0.075 0.000 1.387 414 R HN 0.432 nan 8.270 nan 0.000 0.580 415 Y N 1.946 122.269 120.300 0.038 0.000 2.411 415 Y HA -0.011 4.540 4.550 0.002 0.000 0.333 415 Y C 1.630 177.557 175.900 0.045 0.000 1.186 415 Y CA -0.746 57.381 58.100 0.045 0.000 1.381 415 Y CB 0.874 39.370 38.460 0.060 0.000 1.273 415 Y HN 0.192 nan 8.280 nan 0.000 0.546 416 L N 3.736 124.760 121.223 -0.331 0.000 2.456 416 L HA 0.202 4.543 4.340 0.002 0.000 0.224 416 L C 0.587 177.179 176.870 -0.464 0.000 1.148 416 L CA 0.838 55.480 54.840 -0.330 0.000 0.825 416 L CB -0.826 41.146 42.059 -0.145 0.000 0.937 416 L HN 0.668 nan 8.230 nan 0.000 0.450 417 A N 2.091 124.398 122.820 -0.854 0.000 2.401 417 A HA 0.540 4.861 4.320 0.002 0.000 0.259 417 A C -2.194 175.256 177.584 -0.223 0.000 1.103 417 A CA -1.252 50.502 52.037 -0.471 0.000 0.789 417 A CB -0.336 18.399 19.000 -0.441 0.000 1.035 417 A HN 0.253 nan 8.150 nan 0.000 0.491 418 P HA 0.295 nan 4.420 nan 0.000 0.274 418 P C -0.434 176.839 177.300 -0.044 0.000 1.246 418 P CA -0.309 62.750 63.100 -0.070 0.000 0.795 418 P CB 0.605 32.274 31.700 -0.052 0.000 1.006 419 L N 1.116 122.327 121.223 -0.019 0.000 2.436 419 L HA 0.199 4.540 4.340 0.002 0.000 0.265 419 L C 1.000 177.867 176.870 -0.005 0.000 1.168 419 L CA 0.047 54.883 54.840 -0.006 0.000 0.815 419 L CB 0.096 42.160 42.059 0.008 0.000 1.109 419 L HN 0.361 nan 8.230 nan 0.000 0.462 420 D N 3.585 123.985 120.400 0.000 0.000 2.373 420 D HA 0.185 4.826 4.640 0.002 0.000 0.227 420 D C -1.606 174.724 176.300 0.050 0.000 1.091 420 D CA -2.087 51.925 54.000 0.019 0.000 0.840 420 D CB 1.708 42.509 40.800 0.002 0.000 1.060 420 D HN 0.189 nan 8.370 nan 0.000 0.502 421 P HA -0.130 nan 4.420 nan 0.000 0.220 421 P C -0.025 177.437 177.300 0.270 0.000 1.144 421 P CA 1.013 64.208 63.100 0.158 0.000 0.800 421 P CB 0.313 32.080 31.700 0.112 0.000 0.772 422 N N -2.025 116.807 118.700 0.219 0.000 2.238 422 N HA 0.187 4.928 4.740 0.002 0.000 0.222 422 N C -0.674 175.016 175.510 0.300 0.000 1.133 422 N CA -0.308 52.920 53.050 0.296 0.000 0.854 422 N CB 0.057 38.652 38.487 0.180 0.000 1.041 422 N HN 0.066 nan 8.380 nan 0.000 0.510 423 F N -0.430 119.437 119.950 -0.138 0.000 2.539 423 F HA 0.583 5.111 4.527 0.002 0.000 0.318 423 F C 0.885 176.177 175.800 -0.847 0.000 1.135 423 F CA -0.914 56.899 58.000 -0.312 0.000 0.915 423 F CB 1.377 40.265 39.000 -0.187 0.000 1.176 423 F HN -0.076 nan 8.300 nan 0.000 0.440 424 G N 1.961 109.933 108.800 -1.379 0.000 2.641 424 G HA2 0.372 4.333 3.960 0.002 0.000 0.211 424 G HA3 0.372 4.333 3.960 0.002 0.000 0.211 424 G C 0.969 175.334 174.900 -0.892 0.000 1.190 424 G CA 0.288 44.725 45.100 -1.105 0.000 0.842 424 G HN 1.754 nan 8.290 nan 0.000 0.585 425 G N -1.488 106.628 108.800 -1.141 0.000 2.143 425 G HA2 -0.049 3.912 3.960 0.002 0.000 0.175 425 G HA3 -0.049 3.912 3.960 0.002 0.000 0.175 425 G C -0.176 174.620 174.900 -0.173 0.000 1.004 425 G CA 0.026 44.759 45.100 -0.611 0.000 0.671 425 G HN 0.968 nan 8.290 nan 0.000 0.512 426 V N -0.180 119.630 119.914 -0.174 0.000 2.680 426 V HA 0.970 5.091 4.120 0.002 0.000 0.309 426 V C 0.652 176.726 176.094 -0.033 0.000 1.052 426 V CA 0.023 62.300 62.300 -0.039 0.000 0.908 426 V CB 1.821 33.638 31.823 -0.009 0.000 1.001 426 V HN 1.123 nan 8.190 nan 0.000 0.431 427 G N 3.249 112.029 108.800 -0.035 0.000 2.690 427 G HA2 0.840 4.801 3.960 0.002 0.000 0.293 427 G HA3 0.840 4.801 3.960 0.002 0.000 0.293 427 G C -1.392 173.609 174.900 0.168 0.000 1.399 427 G CA -0.994 44.145 45.100 0.065 0.000 0.890 427 G HN 0.912 nan 8.290 nan 0.000 0.485 428 R N -1.633 119.135 120.500 0.446 0.000 2.643 428 R HA 0.776 5.117 4.340 0.002 0.000 0.269 428 R C -1.534 174.997 176.300 0.385 0.000 1.037 428 R CA -0.851 55.509 56.100 0.433 0.000 0.894 428 R CB 1.468 31.967 30.300 0.332 0.000 1.238 428 R HN 0.941 nan 8.270 nan 0.000 0.459 429 C N 3.026 122.418 119.300 0.154 0.000 2.811 429 C HA 0.585 5.046 4.460 0.002 0.000 0.352 429 C C -1.448 173.397 174.990 -0.241 0.000 1.098 429 C CA -0.766 58.121 59.018 -0.218 0.000 1.295 429 C CB 1.420 28.868 27.740 -0.487 0.000 1.758 429 C HN 0.935 nan 8.230 nan 0.000 0.488 430 L N 6.041 126.993 121.223 -0.451 0.000 2.275 430 L HA 0.615 4.956 4.340 0.002 0.000 0.288 430 L C 1.036 177.834 176.870 -0.121 0.000 1.046 430 L CA 0.657 55.346 54.840 -0.252 0.000 0.805 430 L CB 1.652 43.461 42.059 -0.417 0.000 1.193 430 L HN 0.945 nan 8.230 nan 0.000 0.426 431 T N 0.641 115.196 114.554 0.001 0.000 2.903 431 T HA 0.242 4.593 4.350 0.002 0.000 0.314 431 T C 0.139 174.851 174.700 0.019 0.000 1.078 431 T CA -0.383 61.746 62.100 0.047 0.000 1.114 431 T CB 0.383 69.306 68.868 0.091 0.000 0.987 431 T HN 0.718 nan 8.240 nan 0.000 0.548 432 D N 1.005 121.430 120.400 0.042 0.000 2.440 432 D HA 0.234 4.875 4.640 0.002 0.000 0.269 432 D C 1.413 177.741 176.300 0.047 0.000 1.249 432 D CA -0.705 53.320 54.000 0.041 0.000 1.055 432 D CB -0.197 40.638 40.800 0.058 0.000 1.104 432 D HN 0.377 nan 8.370 nan 0.000 0.561 433 S N -1.318 114.412 115.700 0.049 0.000 2.400 433 S HA -0.147 4.324 4.470 0.002 0.000 0.232 433 S C 1.053 175.682 174.600 0.047 0.000 1.025 433 S CA 1.126 59.352 58.200 0.044 0.000 0.993 433 S CB -0.341 62.885 63.200 0.043 0.000 0.808 433 S HN 0.479 nan 8.310 nan 0.000 0.478 434 D N -0.355 120.097 120.400 0.085 0.000 2.339 434 D HA 0.193 4.834 4.640 0.002 0.000 0.217 434 D C 1.224 177.429 176.300 -0.159 0.000 1.050 434 D CA 0.546 54.586 54.000 0.066 0.000 0.856 434 D CB 0.430 41.427 40.800 0.328 0.000 0.922 434 D HN 0.488 nan 8.370 nan 0.000 0.518 435 G N 1.035 109.772 108.800 -0.105 0.000 2.136 435 G HA2 -0.286 3.675 3.960 0.002 0.000 0.242 435 G HA3 -0.286 3.675 3.960 0.002 0.000 0.242 435 G C -0.134 174.641 174.900 -0.209 0.000 0.989 435 G CA -0.104 44.907 45.100 -0.150 0.000 0.682 435 G HN 0.271 nan 8.290 nan 0.000 0.522 436 Y N -0.059 120.254 120.300 0.022 0.000 2.310 436 Y HA 0.620 5.171 4.550 0.001 0.000 0.326 436 Y C 0.635 176.542 175.900 0.012 0.000 1.151 436 Y CA -0.439 57.646 58.100 -0.025 0.000 1.195 436 Y CB 0.844 39.259 38.460 -0.075 0.000 1.210 436 Y HN 0.444 nan 8.280 nan 0.000 0.483 437 Y N -0.985 119.391 120.300 0.126 0.000 2.609 437 Y HA 0.852 5.403 4.550 0.001 0.000 0.342 437 Y C -0.931 174.953 175.900 -0.026 0.000 1.058 437 Y CA -1.493 56.590 58.100 -0.029 0.000 1.055 437 Y CB 1.807 40.240 38.460 -0.046 0.000 1.292 437 Y HN 0.505 nan 8.280 nan 0.000 0.476 438 S N 1.001 116.664 115.700 -0.063 0.000 2.543 438 S HA 0.787 5.258 4.470 0.002 0.000 0.274 438 S C -2.039 172.475 174.600 -0.143 0.000 1.149 438 S CA -0.753 57.428 58.200 -0.031 0.000 0.866 438 S CB 1.023 64.218 63.200 -0.008 0.000 1.111 438 S HN 0.665 nan 8.310 nan 0.000 0.457 439 F N 0.810 120.979 119.950 0.365 0.000 2.599 439 F HA 0.712 5.240 4.527 0.001 0.000 0.311 439 F C 0.237 176.156 175.800 0.199 0.000 1.076 439 F CA -0.730 57.439 58.000 0.282 0.000 0.937 439 F CB 2.170 41.322 39.000 0.253 0.000 1.282 439 F HN 0.739 nan 8.300 nan 0.000 0.460 440 R N 1.322 122.018 120.500 0.327 0.000 2.480 440 R HA 0.734 5.074 4.340 0.002 0.000 0.306 440 R C -1.069 175.348 176.300 0.195 0.000 0.958 440 R CA 0.024 56.247 56.100 0.205 0.000 0.861 440 R CB 2.004 32.370 30.300 0.109 0.000 1.171 440 R HN 0.915 nan 8.270 nan 0.000 0.445 441 T N 2.872 117.538 114.554 0.187 0.000 2.630 441 T HA 0.501 4.852 4.350 0.002 0.000 0.300 441 T C -1.468 173.297 174.700 0.108 0.000 1.261 441 T CA -0.553 61.658 62.100 0.186 0.000 1.060 441 T CB 0.700 69.686 68.868 0.196 0.000 1.670 441 T HN 0.534 nan 8.240 nan 0.000 0.473 442 I N -0.089 120.500 120.570 0.031 0.000 2.646 442 I HA 0.694 4.865 4.170 0.002 0.000 0.299 442 I C -0.344 175.669 176.117 -0.172 0.000 1.036 442 I CA -1.048 60.180 61.300 -0.119 0.000 1.074 442 I CB 1.571 39.412 38.000 -0.265 0.000 1.258 442 I HN 0.527 nan 8.210 nan 0.000 0.430 443 K N 5.526 125.796 120.400 -0.217 0.000 2.383 443 K HA 0.361 4.682 4.320 0.002 0.000 0.286 443 K C -2.268 174.112 176.600 -0.366 0.000 1.051 443 K CA -1.483 54.581 56.287 -0.371 0.000 0.974 443 K CB 0.528 32.723 32.500 -0.509 0.000 0.968 443 K HN 0.501 nan 8.250 nan 0.000 0.475 444 P HA 0.082 nan 4.420 nan 0.000 0.272 444 P C -0.304 176.851 177.300 -0.242 0.000 1.223 444 P CA -0.359 62.569 63.100 -0.286 0.000 0.784 444 P CB 0.982 32.530 31.700 -0.253 0.000 0.923 445 G N 1.445 110.160 108.800 -0.142 0.000 2.462 445 G HA2 0.559 4.520 3.960 0.002 0.000 0.319 445 G HA3 0.559 4.520 3.960 0.002 0.000 0.319 445 G C -2.678 172.267 174.900 0.075 0.000 1.171 445 G CA -1.611 43.463 45.100 -0.042 0.000 0.920 445 G HN 0.313 nan 8.290 nan 0.000 0.499 446 P HA 0.300 nan 4.420 nan 0.000 0.272 446 P C -1.276 176.211 177.300 0.311 0.000 1.240 446 P CA -0.034 63.145 63.100 0.132 0.000 0.791 446 P CB 0.423 32.204 31.700 0.134 0.000 0.978 447 Y N -2.471 117.974 120.300 0.242 0.000 2.544 447 Y HA 0.683 5.234 4.550 0.002 0.000 0.342 447 Y C -3.109 172.684 175.900 -0.179 0.000 1.062 447 Y CA -3.336 54.753 58.100 -0.018 0.000 1.023 447 Y CB 0.632 39.021 38.460 -0.117 0.000 1.308 447 Y HN 0.177 nan 8.280 nan 0.000 0.457 448 P HA 0.219 nan 4.420 nan 0.000 0.276 448 P C -1.140 176.075 177.300 -0.142 0.000 1.244 448 P CA 0.174 62.687 63.100 -0.979 0.000 0.801 448 P CB 1.250 32.045 31.700 -1.507 0.000 1.006 449 W N 0.663 121.724 121.300 -0.399 0.000 3.213 449 W HA 0.400 5.061 4.660 0.001 0.000 0.318 449 W C -1.056 175.382 176.519 -0.136 0.000 1.248 449 W CA -1.200 56.053 57.345 -0.154 0.000 1.187 449 W CB 0.426 29.876 29.460 -0.017 0.000 1.403 449 W HN 0.218 nan 8.180 nan 0.000 0.556 450 R N 2.909 123.351 120.500 -0.096 0.000 2.878 450 R HA 0.084 4.425 4.340 0.002 0.000 0.239 450 R C -0.120 175.962 176.300 -0.362 0.000 1.515 450 R CA 0.246 56.217 56.100 -0.216 0.000 1.210 450 R CB -0.075 30.180 30.300 -0.077 0.000 1.209 450 R HN 0.509 nan 8.270 nan 0.000 0.610 451 N N 0.767 119.071 118.700 -0.659 0.000 2.599 451 N HA 0.161 4.902 4.740 0.002 0.000 0.147 451 N C 0.471 175.747 175.510 -0.391 0.000 1.447 451 N CA 0.220 52.872 53.050 -0.663 0.000 1.107 451 N CB 0.177 37.852 38.487 -1.353 0.000 1.169 451 N HN 0.341 nan 8.380 nan 0.000 0.388 452 G N -0.325 108.245 108.800 -0.385 0.000 2.616 452 G HA2 0.292 4.253 3.960 0.002 0.000 0.268 452 G HA3 0.292 4.253 3.960 0.002 0.000 0.268 452 G C -1.804 172.962 174.900 -0.222 0.000 1.213 452 G CA -0.728 44.242 45.100 -0.217 0.000 0.926 452 G HN 0.375 nan 8.290 nan 0.000 0.523 453 P HA -0.025 nan 4.420 nan 0.000 0.228 453 P C 0.496 177.743 177.300 -0.088 0.000 1.151 453 P CA 1.046 64.084 63.100 -0.103 0.000 0.770 453 P CB 0.368 32.036 31.700 -0.053 0.000 0.786 454 N N -0.308 118.349 118.700 -0.073 0.000 2.636 454 N HA 0.071 4.812 4.740 0.002 0.000 0.287 454 N C -1.433 174.126 175.510 0.081 0.000 1.817 454 N CA -0.174 52.901 53.050 0.041 0.000 0.842 454 N CB -0.161 38.414 38.487 0.146 0.000 1.353 454 N HN -0.266 nan 8.380 nan 0.000 0.500 455 D N 0.203 120.500 120.400 -0.173 0.000 2.177 455 D HA 0.365 5.006 4.640 0.002 0.000 0.247 455 D C -0.619 175.616 176.300 -0.109 0.000 1.063 455 D CA 0.266 54.191 54.000 -0.125 0.000 0.867 455 D CB 0.722 41.218 40.800 -0.508 0.000 1.168 455 D HN 0.200 nan 8.370 nan 0.000 0.445 456 W N 1.925 123.343 121.300 0.196 0.000 2.781 456 W HA 0.328 4.989 4.660 0.002 0.000 0.333 456 W C 0.180 176.757 176.519 0.096 0.000 1.047 456 W CA -0.903 56.550 57.345 0.179 0.000 1.236 456 W CB 1.125 30.607 29.460 0.037 0.000 1.394 456 W HN -0.103 nan 8.180 nan 0.000 0.466 457 R N 2.926 123.419 120.500 -0.012 0.000 2.490 457 R HA 0.313 4.654 4.340 0.002 0.000 0.280 457 R C -2.235 174.025 176.300 -0.066 0.000 1.077 457 R CA -2.193 53.743 56.100 -0.272 0.000 1.065 457 R CB -0.197 29.637 30.300 -0.776 0.000 1.003 457 R HN 0.117 nan 8.270 nan 0.000 0.470 458 P HA 0.063 nan 4.420 nan 0.000 0.272 458 P C -0.639 176.790 177.300 0.215 0.000 1.230 458 P CA -0.364 62.795 63.100 0.098 0.000 0.788 458 P CB 0.451 32.190 31.700 0.065 0.000 0.949 459 A N 2.548 125.458 122.820 0.150 0.000 2.546 459 A HA 0.318 4.639 4.320 0.002 0.000 0.243 459 A C 0.430 178.162 177.584 0.248 0.000 1.063 459 A CA 0.489 52.579 52.037 0.089 0.000 0.757 459 A CB -0.747 18.219 19.000 -0.057 0.000 0.991 459 A HN 0.803 nan 8.150 nan 0.000 0.503 460 H N -0.239 118.854 119.070 0.039 0.000 3.017 460 H HA 0.670 5.227 4.556 0.001 0.000 0.346 460 H C -1.850 173.331 175.328 -0.245 0.000 1.286 460 H CA -1.219 54.685 56.048 -0.239 0.000 1.120 460 H CB 1.077 30.472 29.762 -0.612 0.000 1.860 460 H HN 0.449 nan 8.280 nan 0.000 0.542 461 I N 2.498 122.854 120.570 -0.356 0.000 2.436 461 I HA 0.171 4.342 4.170 0.002 0.000 0.289 461 I C -0.083 175.815 176.117 -0.364 0.000 1.010 461 I CA -0.663 60.459 61.300 -0.296 0.000 1.098 461 I CB 1.605 39.527 38.000 -0.130 0.000 1.266 461 I HN 0.443 nan 8.210 nan 0.000 0.434 462 H N 5.995 124.752 119.070 -0.522 0.000 2.683 462 H HA 0.334 4.892 4.556 0.002 0.000 0.339 462 H C -1.139 173.765 175.328 -0.706 0.000 1.081 462 H CA 0.339 55.882 56.048 -0.841 0.000 1.432 462 H CB 1.141 29.672 29.762 -2.052 0.000 1.462 462 H HN 0.287 nan 8.280 nan 0.000 0.557 463 F N 0.115 119.819 119.950 -0.410 0.000 2.551 463 F HA 0.430 4.959 4.527 0.002 0.000 0.316 463 F C 0.571 176.390 175.800 0.032 0.000 1.089 463 F CA -0.683 57.226 58.000 -0.151 0.000 0.915 463 F CB 2.396 41.365 39.000 -0.051 0.000 1.186 463 F HN 0.549 nan 8.300 nan 0.000 0.456 464 G N 3.109 112.089 108.800 0.301 0.000 2.609 464 G HA2 0.698 4.659 3.960 0.002 0.000 0.308 464 G HA3 0.698 4.659 3.960 0.002 0.000 0.308 464 G C -1.775 173.263 174.900 0.229 0.000 1.369 464 G CA -0.539 44.731 45.100 0.284 0.000 0.958 464 G HN 0.402 nan 8.290 nan 0.000 0.499 465 I N 1.736 122.424 120.570 0.198 0.000 2.447 465 I HA 0.242 4.413 4.170 0.002 0.000 0.287 465 I C 1.244 177.449 176.117 0.146 0.000 1.023 465 I CA -0.631 60.770 61.300 0.169 0.000 1.083 465 I CB 2.052 40.146 38.000 0.157 0.000 1.245 465 I HN 0.550 nan 8.210 nan 0.000 0.434 466 S N 4.076 119.875 115.700 0.165 0.000 2.335 466 S HA 0.309 4.780 4.470 0.002 0.000 0.216 466 S C 1.223 175.895 174.600 0.120 0.000 1.032 466 S CA 0.471 58.780 58.200 0.182 0.000 1.000 466 S CB -0.864 62.536 63.200 0.332 0.000 0.928 466 S HN 1.421 nan 8.310 nan 0.000 0.434 467 G N 1.991 110.865 108.800 0.122 0.000 2.741 467 G HA2 -0.145 3.816 3.960 0.002 0.000 0.222 467 G HA3 -0.145 3.816 3.960 0.002 0.000 0.222 467 G C -2.080 172.864 174.900 0.072 0.000 1.364 467 G CA -0.226 44.927 45.100 0.089 0.000 0.866 467 G HN 0.389 nan 8.290 nan 0.000 0.555 468 P HA 0.128 nan 4.420 nan 0.000 0.230 468 P C 0.801 178.108 177.300 0.012 0.000 1.158 468 P CA 1.941 65.094 63.100 0.089 0.000 0.769 468 P CB 0.041 31.876 31.700 0.226 0.000 0.807 469 S N -1.375 114.252 115.700 -0.122 0.000 2.643 469 S HA 0.338 4.809 4.470 0.002 0.000 0.270 469 S C 0.886 175.380 174.600 -0.176 0.000 1.166 469 S CA -0.707 57.381 58.200 -0.186 0.000 0.815 469 S CB 0.205 63.186 63.200 -0.364 0.000 1.139 469 S HN -0.028 nan 8.310 nan 0.000 0.472 470 I N -1.096 119.395 120.570 -0.132 0.000 2.756 470 I HA 0.202 4.373 4.170 0.002 0.000 0.262 470 I C 2.122 178.160 176.117 -0.131 0.000 1.225 470 I CA 1.185 62.434 61.300 -0.085 0.000 1.472 470 I CB -0.668 37.306 38.000 -0.043 0.000 1.094 470 I HN 0.667 nan 8.210 nan 0.000 0.454 471 A N 1.890 124.560 122.820 -0.250 0.000 1.969 471 A HA -0.138 4.183 4.320 0.002 0.000 0.218 471 A C 2.441 179.874 177.584 -0.252 0.000 1.169 471 A CA 2.138 54.007 52.037 -0.280 0.000 0.635 471 A CB -1.089 17.648 19.000 -0.439 0.000 0.810 471 A HN 0.646 nan 8.150 nan 0.000 0.445 472 T N -2.716 111.660 114.554 -0.298 0.000 3.057 472 T HA 0.124 4.475 4.350 0.002 0.000 0.254 472 T C 0.891 175.570 174.700 -0.036 0.000 1.094 472 T CA 0.506 62.519 62.100 -0.144 0.000 1.088 472 T CB -0.322 68.468 68.868 -0.129 0.000 0.934 472 T HN 0.282 nan 8.240 nan 0.000 0.497 473 K N 1.816 122.197 120.400 -0.031 0.000 2.511 473 K HA 0.289 4.610 4.320 0.002 0.000 0.280 473 K C -0.802 175.825 176.600 0.045 0.000 1.008 473 K CA -0.305 56.001 56.287 0.031 0.000 1.050 473 K CB -0.176 32.345 32.500 0.035 0.000 0.889 473 K HN 0.398 nan 8.250 nan 0.000 0.484 474 L N 5.110 126.384 121.223 0.084 0.000 2.434 474 L HA 0.593 4.934 4.340 0.002 0.000 0.260 474 L C -1.527 175.426 176.870 0.140 0.000 0.983 474 L CA -0.574 54.325 54.840 0.099 0.000 0.820 474 L CB 1.716 43.843 42.059 0.112 0.000 1.361 474 L HN 0.775 nan 8.230 nan 0.000 0.410 475 I N 3.174 123.829 120.570 0.143 0.000 2.436 475 I HA 0.596 4.767 4.170 0.002 0.000 0.289 475 I C -0.288 175.918 176.117 0.149 0.000 1.010 475 I CA -0.194 61.214 61.300 0.180 0.000 1.098 475 I CB 2.081 40.215 38.000 0.223 0.000 1.266 475 I HN 0.678 nan 8.210 nan 0.000 0.434 476 T N 4.589 119.224 114.554 0.136 0.000 2.647 476 T HA 0.498 4.849 4.350 0.002 0.000 0.295 476 T C -1.748 172.918 174.700 -0.057 0.000 1.126 476 T CA -0.450 61.690 62.100 0.067 0.000 1.040 476 T CB 1.940 70.872 68.868 0.106 0.000 1.472 476 T HN 0.593 nan 8.240 nan 0.000 0.500 477 Q N 1.045 120.720 119.800 -0.207 0.000 2.331 477 Q HA 0.569 4.910 4.340 0.002 0.000 0.272 477 Q C -1.409 174.120 176.000 -0.785 0.000 1.062 477 Q CA -0.667 54.817 55.803 -0.533 0.000 0.806 477 Q CB 3.029 31.343 28.738 -0.708 0.000 1.312 477 Q HN 0.610 nan 8.270 nan 0.000 0.431 478 L N 2.230 122.882 121.223 -0.951 0.000 2.325 478 L HA 0.561 4.902 4.340 0.002 0.000 0.279 478 L C -1.597 174.577 176.870 -1.160 0.000 1.054 478 L CA -0.469 53.637 54.840 -1.223 0.000 0.804 478 L CB 0.635 41.837 42.059 -1.429 0.000 1.200 478 L HN 0.613 nan 8.230 nan 0.000 0.436 479 Y N 2.747 122.717 120.300 -0.551 0.000 2.598 479 Y HA 0.523 5.074 4.550 0.002 0.000 0.340 479 Y C -0.741 174.839 175.900 -0.532 0.000 1.038 479 Y CA -0.642 57.239 58.100 -0.364 0.000 1.100 479 Y CB 1.449 39.810 38.460 -0.166 0.000 1.281 479 Y HN 0.326 nan 8.280 nan 0.000 0.488 480 F N 0.338 120.285 119.950 -0.006 0.000 2.420 480 F HA 0.278 4.806 4.527 0.001 0.000 0.342 480 F C 0.437 176.263 175.800 0.042 0.000 1.113 480 F CA -1.237 56.712 58.000 -0.085 0.000 1.059 480 F CB 1.141 39.990 39.000 -0.251 0.000 1.128 480 F HN 0.449 nan 8.300 nan 0.000 0.475 481 E N 1.823 122.192 120.200 0.282 0.000 2.608 481 E HA 0.208 4.559 4.350 0.002 0.000 0.259 481 E C 1.245 177.959 176.600 0.190 0.000 0.951 481 E CA 1.079 57.615 56.400 0.227 0.000 0.945 481 E CB 0.185 30.050 29.700 0.276 0.000 0.916 481 E HN 0.933 nan 8.360 nan 0.000 0.477 482 G N 4.003 112.872 108.800 0.114 0.000 2.189 482 G HA2 -0.313 3.648 3.960 0.002 0.000 0.267 482 G HA3 -0.313 3.648 3.960 0.002 0.000 0.267 482 G C 0.073 175.007 174.900 0.057 0.000 0.975 482 G CA 0.269 45.415 45.100 0.076 0.000 0.644 482 G HN 0.755 nan 8.290 nan 0.000 0.537 483 D N 1.130 121.572 120.400 0.070 0.000 2.434 483 D HA 0.260 4.901 4.640 0.002 0.000 0.252 483 D C 0.029 176.329 176.300 0.000 0.000 1.185 483 D CA -1.250 52.774 54.000 0.040 0.000 0.886 483 D CB 1.212 42.057 40.800 0.076 0.000 1.148 483 D HN 0.202 nan 8.370 nan 0.000 0.483 484 P HA -0.094 nan 4.420 nan 0.000 0.222 484 P C 1.743 179.017 177.300 -0.043 0.000 1.147 484 P CA 0.615 63.695 63.100 -0.033 0.000 0.790 484 P CB 0.322 31.997 31.700 -0.040 0.000 0.780 485 L N -1.179 120.019 121.223 -0.042 0.000 2.217 485 L HA -0.091 4.250 4.340 0.002 0.000 0.211 485 L C 2.550 179.378 176.870 -0.071 0.000 1.107 485 L CA 0.713 55.530 54.840 -0.038 0.000 0.783 485 L CB -0.726 41.326 42.059 -0.011 0.000 0.919 485 L HN -0.125 nan 8.230 nan 0.000 0.442 486 I N 0.680 121.186 120.570 -0.108 0.000 2.091 486 I HA -0.279 3.892 4.170 0.002 0.000 0.240 486 I C -0.341 175.664 176.117 -0.186 0.000 1.046 486 I CA 1.763 62.937 61.300 -0.210 0.000 1.306 486 I CB -1.628 36.242 38.000 -0.216 0.000 1.018 486 I HN 0.264 nan 8.210 nan 0.000 0.404 487 P HA -0.109 nan 4.420 nan 0.000 0.230 487 P C 1.325 178.583 177.300 -0.070 0.000 1.158 487 P CA 1.507 64.551 63.100 -0.093 0.000 0.769 487 P CB -0.088 31.573 31.700 -0.066 0.000 0.807 488 M N -2.069 117.497 119.600 -0.056 0.000 2.382 488 M HA 0.100 4.580 4.480 0.002 0.000 0.247 488 M C 0.804 177.104 176.300 0.000 0.000 1.104 488 M CA -0.065 55.223 55.300 -0.019 0.000 1.030 488 M CB -0.023 32.579 32.600 0.003 0.000 1.424 488 M HN -0.119 nan 8.290 nan 0.000 0.486 489 C N 3.446 122.722 119.300 -0.039 0.000 2.482 489 C HA 0.227 4.688 4.460 0.002 0.000 0.378 489 C C -1.100 173.877 174.990 -0.023 0.000 1.284 489 C CA -1.482 57.526 59.018 -0.016 0.000 1.826 489 C CB 0.374 28.047 27.740 -0.112 0.000 2.473 489 C HN 0.249 nan 8.230 nan 0.000 0.562 490 P HA -0.086 nan 4.420 nan 0.000 0.218 490 P C 1.343 178.629 177.300 -0.023 0.000 1.148 490 P CA 1.545 64.685 63.100 0.068 0.000 0.822 490 P CB 0.060 31.860 31.700 0.166 0.000 0.784 491 I N -1.608 118.872 120.570 -0.149 0.000 2.286 491 I HA -0.153 4.018 4.170 0.002 0.000 0.245 491 I C 2.154 178.148 176.117 -0.206 0.000 1.104 491 I CA 1.002 62.104 61.300 -0.330 0.000 1.397 491 I CB -0.564 37.097 38.000 -0.565 0.000 1.072 491 I HN -0.185 nan 8.210 nan 0.000 0.417 492 V N 1.097 120.877 119.914 -0.223 0.000 2.295 492 V HA -0.279 3.842 4.120 0.002 0.000 0.246 492 V C 2.223 178.218 176.094 -0.165 0.000 1.049 492 V CA 1.815 63.961 62.300 -0.257 0.000 1.024 492 V CB -0.629 30.945 31.823 -0.414 0.000 0.648 492 V HN 0.377 nan 8.190 nan 0.000 0.447 493 K N 0.857 121.182 120.400 -0.125 0.000 2.519 493 K HA -0.109 4.212 4.320 0.002 0.000 0.196 493 K C 2.171 178.743 176.600 -0.046 0.000 1.041 493 K CA 1.247 57.487 56.287 -0.078 0.000 0.954 493 K CB -0.271 32.199 32.500 -0.049 0.000 0.774 493 K HN 0.675 nan 8.250 nan 0.000 0.480 494 S N 0.837 116.514 115.700 -0.039 0.000 2.442 494 S HA -0.100 4.371 4.470 0.002 0.000 0.236 494 S C 0.906 175.494 174.600 -0.021 0.000 1.007 494 S CA 0.514 58.719 58.200 0.009 0.000 0.965 494 S CB -0.437 62.785 63.200 0.037 0.000 0.773 494 S HN 0.173 nan 8.310 nan 0.000 0.504 495 I N 2.063 122.589 120.570 -0.072 0.000 2.308 495 I HA 0.305 4.476 4.170 0.002 0.000 0.293 495 I C 1.462 177.501 176.117 -0.130 0.000 1.078 495 I CA -0.274 60.951 61.300 -0.125 0.000 1.292 495 I CB 1.004 38.885 38.000 -0.197 0.000 1.423 495 I HN 0.210 nan 8.210 nan 0.000 0.493 496 A N 5.320 128.076 122.820 -0.106 0.000 1.972 496 A HA -0.176 4.144 4.320 0.002 0.000 0.219 496 A C 1.159 178.679 177.584 -0.106 0.000 1.169 496 A CA 1.067 53.055 52.037 -0.080 0.000 0.635 496 A CB -0.432 18.546 19.000 -0.037 0.000 0.810 496 A HN 0.814 nan 8.150 nan 0.000 0.446 497 N N 0.278 118.869 118.700 -0.181 0.000 2.420 497 N HA 0.221 4.962 4.740 0.002 0.000 0.249 497 N C -1.756 173.615 175.510 -0.230 0.000 1.033 497 N CA -1.826 51.111 53.050 -0.189 0.000 0.944 497 N CB 1.446 39.812 38.487 -0.201 0.000 1.113 497 N HN 0.016 nan 8.380 nan 0.000 0.502 498 P HA -0.178 nan 4.420 nan 0.000 0.219 498 P C 0.291 177.531 177.300 -0.100 0.000 1.146 498 P CA 1.345 64.382 63.100 -0.105 0.000 0.808 498 P CB 0.358 32.025 31.700 -0.055 0.000 0.779 499 E N 0.051 120.207 120.200 -0.074 0.000 2.150 499 E HA -0.067 4.284 4.350 0.002 0.000 0.193 499 E C 2.299 178.856 176.600 -0.072 0.000 0.985 499 E CA 1.121 57.534 56.400 0.023 0.000 0.814 499 E CB -0.510 29.309 29.700 0.198 0.000 0.752 499 E HN 0.203 nan 8.360 nan 0.000 0.466 500 A N 0.614 123.123 122.820 -0.518 0.000 1.930 500 A HA -0.120 4.201 4.320 0.002 0.000 0.217 500 A C 2.431 179.814 177.584 -0.334 0.000 1.175 500 A CA 0.917 52.442 52.037 -0.853 0.000 0.627 500 A CB -0.554 17.433 19.000 -1.689 0.000 0.815 500 A HN 0.122 nan 8.150 nan 0.000 0.443 501 V N 0.287 120.047 119.914 -0.256 0.000 2.332 501 V HA -0.303 3.818 4.120 0.002 0.000 0.248 501 V C 2.663 178.727 176.094 -0.050 0.000 1.055 501 V CA 2.091 64.305 62.300 -0.144 0.000 1.038 501 V CB -0.789 30.943 31.823 -0.152 0.000 0.651 501 V HN 0.556 nan 8.190 nan 0.000 0.450 502 Q N -0.374 119.409 119.800 -0.029 0.000 2.234 502 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 502 Q C 2.226 178.269 176.000 0.073 0.000 0.980 502 Q CA 1.534 57.355 55.803 0.028 0.000 0.869 502 Q CB -0.347 28.415 28.738 0.039 0.000 0.912 502 Q HN 0.704 nan 8.270 nan 0.000 0.436 503 Q N -0.253 119.595 119.800 0.081 0.000 2.297 503 Q HA -0.004 4.337 4.340 0.002 0.000 0.204 503 Q C 1.713 177.827 176.000 0.190 0.000 0.962 503 Q CA 0.469 56.343 55.803 0.118 0.000 0.879 503 Q CB 0.186 29.011 28.738 0.144 0.000 0.947 503 Q HN 0.377 nan 8.270 nan 0.000 0.462 504 L N 0.284 121.619 121.223 0.186 0.000 2.591 504 L HA 0.172 4.513 4.340 0.002 0.000 0.228 504 L C 0.468 177.443 176.870 0.175 0.000 1.133 504 L CA 0.013 54.999 54.840 0.243 0.000 0.880 504 L CB 0.200 42.397 42.059 0.231 0.000 1.033 504 L HN 0.103 nan 8.230 nan 0.000 0.450 505 I N 0.976 121.644 120.570 0.164 0.000 2.304 505 I HA 0.256 4.427 4.170 0.002 0.000 0.291 505 I C 0.646 176.830 176.117 0.112 0.000 1.018 505 I CA -0.389 60.966 61.300 0.093 0.000 1.260 505 I CB 1.410 39.464 38.000 0.090 0.000 1.390 505 I HN -0.046 nan 8.210 nan 0.000 0.475 506 A N 8.079 130.885 122.820 -0.024 0.000 2.454 506 A HA 0.328 4.648 4.320 0.002 0.000 0.260 506 A C -0.008 177.737 177.584 0.269 0.000 1.106 506 A CA -0.409 51.679 52.037 0.085 0.000 0.780 506 A CB 0.106 18.975 19.000 -0.218 0.000 1.044 506 A HN 0.569 nan 8.150 nan 0.000 0.498 507 K N 2.413 122.973 120.400 0.267 0.000 2.143 507 K HA 0.313 4.634 4.320 0.002 0.000 0.272 507 K C -0.434 176.230 176.600 0.107 0.000 1.001 507 K CA -0.845 55.564 56.287 0.202 0.000 0.915 507 K CB 1.533 34.100 32.500 0.112 0.000 1.047 507 K HN 0.570 nan 8.250 nan 0.000 0.458 508 L N 2.256 123.445 121.223 -0.057 0.000 2.540 508 L HA -0.022 4.319 4.340 0.002 0.000 0.276 508 L C -0.193 176.533 176.870 -0.240 0.000 1.212 508 L CA 0.864 55.437 54.840 -0.445 0.000 0.893 508 L CB -0.024 41.873 42.059 -0.271 0.000 1.138 508 L HN 0.539 nan 8.230 nan 0.000 0.491 509 D N 5.020 125.262 120.400 -0.264 0.000 2.404 509 D HA 0.169 4.810 4.640 0.002 0.000 0.267 509 D C 0.806 177.047 176.300 -0.098 0.000 1.194 509 D CA -0.379 53.552 54.000 -0.114 0.000 0.910 509 D CB 0.691 41.461 40.800 -0.050 0.000 1.090 509 D HN 0.483 nan 8.370 nan 0.000 0.511 510 M N 1.285 120.834 119.600 -0.084 0.000 2.279 510 M HA -0.105 4.376 4.480 0.002 0.000 0.264 510 M C 1.303 177.580 176.300 -0.039 0.000 1.062 510 M CA 0.836 56.100 55.300 -0.060 0.000 1.099 510 M CB -0.712 31.859 32.600 -0.048 0.000 1.394 510 M HN 0.380 nan 8.290 nan 0.000 0.426 511 N N 0.558 119.237 118.700 -0.035 0.000 2.223 511 N HA -0.156 4.585 4.740 0.002 0.000 0.185 511 N C 1.183 176.677 175.510 -0.026 0.000 1.016 511 N CA 1.127 54.160 53.050 -0.027 0.000 0.863 511 N CB -0.440 38.032 38.487 -0.025 0.000 0.983 511 N HN 0.381 nan 8.380 nan 0.000 0.429 512 N N 0.322 119.007 118.700 -0.026 0.000 2.280 512 N HA 0.150 4.891 4.740 0.002 0.000 0.192 512 N C -0.332 175.175 175.510 -0.004 0.000 1.109 512 N CA -0.180 52.860 53.050 -0.018 0.000 0.855 512 N CB 0.269 38.749 38.487 -0.013 0.000 0.974 512 N HN 0.161 nan 8.380 nan 0.000 0.482 513 A N 0.110 122.924 122.820 -0.010 0.000 2.386 513 A HA 0.353 4.674 4.320 0.002 0.000 0.248 513 A C -0.155 177.432 177.584 0.004 0.000 1.082 513 A CA -0.274 51.763 52.037 -0.000 0.000 0.789 513 A CB 0.186 19.178 19.000 -0.014 0.000 1.025 513 A HN 0.243 nan 8.150 nan 0.000 0.490 514 N N 1.786 120.494 118.700 0.014 0.000 2.485 514 N HA 0.397 5.138 4.740 0.002 0.000 0.243 514 N C -2.838 172.678 175.510 0.009 0.000 0.987 514 N CA -1.487 51.571 53.050 0.013 0.000 0.940 514 N CB 1.010 39.509 38.487 0.021 0.000 1.122 514 N HN 0.283 nan 8.380 nan 0.000 0.509 515 P HA -0.010 nan 4.420 nan 0.000 0.264 515 P C 0.448 177.751 177.300 0.004 0.000 1.179 515 P CA 0.156 63.257 63.100 0.002 0.000 0.763 515 P CB 0.397 32.097 31.700 -0.000 0.000 0.806 516 M N -0.450 119.152 119.600 0.003 0.000 2.762 516 M HA -0.254 4.227 4.480 0.002 0.000 0.190 516 M C 0.306 176.610 176.300 0.007 0.000 0.586 516 M CA 1.456 56.758 55.300 0.004 0.000 0.620 516 M CB -2.267 30.335 32.600 0.003 0.000 2.269 516 M HN 0.528 nan 8.290 nan 0.000 0.563 517 D N -0.615 119.791 120.400 0.010 0.000 2.846 517 D HA 0.220 4.861 4.640 0.002 0.000 0.200 517 D C 0.131 176.443 176.300 0.020 0.000 1.421 517 D CA 1.528 55.536 54.000 0.015 0.000 1.400 517 D CB 0.742 41.552 40.800 0.017 0.000 1.461 517 D HN 0.594 nan 8.370 nan 0.000 0.352 518 C N 0.645 119.960 119.300 0.026 0.000 3.239 518 C HA 0.789 5.250 4.460 0.002 0.000 0.317 518 C C -0.106 174.908 174.990 0.040 0.000 1.310 518 C CA -1.251 57.790 59.018 0.039 0.000 1.371 518 C CB 0.307 28.079 27.740 0.054 0.000 1.714 518 C HN 0.315 nan 8.230 nan 0.000 0.473 519 L N 1.765 123.022 121.223 0.057 0.000 2.488 519 L HA 0.819 5.160 4.340 0.002 0.000 0.249 519 L C 0.669 177.588 176.870 0.082 0.000 1.151 519 L CA -0.054 54.812 54.840 0.044 0.000 0.806 519 L CB 1.082 43.166 42.059 0.042 0.000 1.261 519 L HN 1.114 nan 8.230 nan 0.000 0.484 520 A N -0.062 122.769 122.820 0.020 0.000 2.549 520 A HA 0.712 5.033 4.320 0.002 0.000 0.297 520 A C -1.952 175.577 177.584 -0.093 0.000 1.061 520 A CA -0.361 51.720 52.037 0.074 0.000 0.690 520 A CB 1.142 20.174 19.000 0.052 0.000 1.287 520 A HN 0.457 nan 8.150 nan 0.000 0.402 521 Y N 0.083 120.474 120.300 0.152 0.000 2.446 521 Y HA 0.730 5.280 4.550 0.001 0.000 0.345 521 Y C 0.304 176.289 175.900 0.142 0.000 0.984 521 Y CA -0.474 57.719 58.100 0.156 0.000 1.058 521 Y CB 2.230 40.808 38.460 0.196 0.000 1.220 521 Y HN 0.809 nan 8.280 nan 0.000 0.455 522 R N 2.469 123.121 120.500 0.253 0.000 2.445 522 R HA 0.613 4.954 4.340 0.002 0.000 0.308 522 R C -2.287 174.181 176.300 0.280 0.000 0.961 522 R CA -0.478 55.740 56.100 0.196 0.000 0.862 522 R CB 0.631 30.995 30.300 0.106 0.000 1.144 522 R HN 0.552 nan 8.270 nan 0.000 0.447 523 F N 4.396 124.394 119.950 0.079 0.000 2.828 523 F HA 0.410 4.937 4.527 0.001 0.000 0.355 523 F C -1.419 174.429 175.800 0.079 0.000 1.200 523 F CA -1.036 56.987 58.000 0.037 0.000 1.062 523 F CB 1.209 40.187 39.000 -0.037 0.000 1.351 523 F HN 0.575 nan 8.300 nan 0.000 0.504 524 D N 6.146 126.322 120.400 -0.374 0.000 2.225 524 D HA 0.507 5.148 4.640 0.002 0.000 0.249 524 D C -0.287 175.664 176.300 -0.582 0.000 1.052 524 D CA 0.149 53.957 54.000 -0.320 0.000 0.909 524 D CB 2.404 43.109 40.800 -0.157 0.000 1.186 524 D HN 0.411 nan 8.370 nan 0.000 0.431 525 I N 0.959 121.313 120.570 -0.359 0.000 2.465 525 I HA 0.236 4.407 4.170 0.002 0.000 0.291 525 I C -0.599 175.438 176.117 -0.135 0.000 1.014 525 I CA -0.918 60.194 61.300 -0.313 0.000 1.093 525 I CB 2.176 40.034 38.000 -0.237 0.000 1.267 525 I HN -0.075 nan 8.210 nan 0.000 0.431 526 V N 6.823 126.680 119.914 -0.095 0.000 2.384 526 V HA 0.472 4.593 4.120 0.002 0.000 0.287 526 V C 0.101 176.198 176.094 0.005 0.000 1.020 526 V CA -0.569 61.705 62.300 -0.043 0.000 0.850 526 V CB 1.419 33.211 31.823 -0.053 0.000 0.987 526 V HN 0.488 nan 8.190 nan 0.000 0.436 527 L N 3.754 124.991 121.223 0.024 0.000 2.358 527 L HA 0.606 4.946 4.340 0.002 0.000 0.268 527 L C 0.737 177.646 176.870 0.065 0.000 1.032 527 L CA -0.983 53.893 54.840 0.061 0.000 0.805 527 L CB 1.041 43.146 42.059 0.076 0.000 1.253 527 L HN 0.535 nan 8.230 nan 0.000 0.452 528 R N 0.441 121.001 120.500 0.099 0.000 2.583 528 R HA 0.069 4.410 4.340 0.002 0.000 0.274 528 R C 0.272 176.668 176.300 0.161 0.000 0.998 528 R CA -0.005 56.167 56.100 0.120 0.000 1.081 528 R CB 0.081 30.481 30.300 0.166 0.000 0.940 528 R HN 0.812 nan 8.270 nan 0.000 0.413 529 G N 1.945 110.747 108.800 0.003 0.000 2.365 529 G HA2 -0.026 3.935 3.960 0.002 0.000 0.249 529 G HA3 -0.026 3.935 3.960 0.002 0.000 0.249 529 G C -0.527 174.471 174.900 0.163 0.000 1.288 529 G CA -0.304 44.754 45.100 -0.070 0.000 0.887 529 G HN 0.571 nan 8.290 nan 0.000 0.524 530 Q N 1.245 121.171 119.800 0.209 0.000 2.307 530 Q HA 0.559 4.900 4.340 0.002 0.000 0.262 530 Q C 0.132 176.075 176.000 -0.094 0.000 0.961 530 Q CA -0.920 54.767 55.803 -0.193 0.000 0.882 530 Q CB 1.037 29.615 28.738 -0.267 0.000 1.264 530 Q HN 0.772 nan 8.270 nan 0.000 0.446 531 R N 0.277 120.634 120.500 -0.239 0.000 2.808 531 R HA 0.750 5.091 4.340 0.002 0.000 0.272 531 R C -1.239 174.900 176.300 -0.269 0.000 0.995 531 R CA -0.795 55.162 56.100 -0.237 0.000 0.917 531 R CB 0.836 31.039 30.300 -0.162 0.000 1.217 531 R HN 0.409 nan 8.270 nan 0.000 0.471 532 K N 0.522 120.782 120.400 -0.233 0.000 2.126 532 K HA 0.303 4.624 4.320 0.002 0.000 0.257 532 K C 0.302 176.749 176.600 -0.254 0.000 1.007 532 K CA -0.018 56.148 56.287 -0.202 0.000 0.928 532 K CB 0.271 32.681 32.500 -0.149 0.000 1.013 532 K HN 0.798 nan 8.250 nan 0.000 0.473 533 T N -0.498 113.934 114.554 -0.203 0.000 2.860 533 T HA 0.493 4.844 4.350 0.002 0.000 0.299 533 T C 0.060 174.653 174.700 -0.178 0.000 1.045 533 T CA 0.294 62.268 62.100 -0.209 0.000 1.071 533 T CB 0.127 68.934 68.868 -0.102 0.000 0.985 533 T HN 1.191 nan 8.240 nan 0.000 0.537 534 H N -1.593 117.446 119.070 -0.052 0.000 3.079 534 H HA 0.411 4.968 4.556 0.001 0.000 0.356 534 H C -0.438 174.892 175.328 0.003 0.000 1.221 534 H CA -2.491 53.468 56.048 -0.149 0.000 1.185 534 H CB -0.432 29.248 29.762 -0.136 0.000 1.882 534 H HN 0.561 nan 8.280 nan 0.000 0.543 535 F N -0.767 119.278 119.950 0.159 0.000 3.082 535 F HA -0.269 4.259 4.527 0.001 0.000 0.272 535 F C 0.655 176.502 175.800 0.079 0.000 0.936 535 F CA 1.353 59.399 58.000 0.077 0.000 0.920 535 F CB -1.575 37.440 39.000 0.025 0.000 0.901 535 F HN 0.705 nan 8.300 nan 0.000 0.695 536 E N 0.000 120.294 120.200 0.156 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.739 29.700 0.065 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440