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 3pci_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.293 122.526 122.820 -0.001 0.000 2.448 302 A HA 0.562 4.883 4.320 0.002 0.000 0.239 302 A C 0.282 177.871 177.584 0.008 0.000 1.080 302 A CA 0.963 53.002 52.037 0.003 0.000 0.779 302 A CB -0.509 18.492 19.000 0.002 0.000 1.026 302 A HN 1.012 nan 8.150 nan 0.000 0.499 303 Q N 0.390 120.198 119.800 0.013 0.000 2.347 303 Q HA 0.493 4.834 4.340 0.002 0.000 0.271 303 Q C -0.736 175.274 176.000 0.018 0.000 1.064 303 Q CA -0.140 55.669 55.803 0.011 0.000 0.800 303 Q CB 1.196 29.936 28.738 0.003 0.000 1.304 303 Q HN 0.939 nan 8.270 nan 0.000 0.438 304 D N 1.071 121.481 120.400 0.016 0.000 2.541 304 D HA 0.064 4.705 4.640 0.002 0.000 0.231 304 D C 0.530 176.829 176.300 -0.001 0.000 1.163 304 D CA 0.643 54.655 54.000 0.020 0.000 1.077 304 D CB -0.048 40.764 40.800 0.020 0.000 1.110 304 D HN 0.653 nan 8.370 nan 0.000 0.499 305 N N 0.247 118.943 118.700 -0.008 0.000 2.250 305 N HA 0.036 4.777 4.740 0.002 0.000 0.190 305 N C -0.504 174.954 175.510 -0.086 0.000 1.116 305 N CA -0.378 52.647 53.050 -0.042 0.000 0.881 305 N CB 0.598 39.063 38.487 -0.035 0.000 1.006 305 N HN 0.146 nan 8.380 nan 0.000 0.491 306 S N -1.086 114.555 115.700 -0.098 0.000 2.627 306 S HA 0.665 5.136 4.470 0.002 0.000 0.283 306 S C -0.885 173.548 174.600 -0.278 0.000 1.127 306 S CA -1.119 56.935 58.200 -0.243 0.000 0.863 306 S CB 2.371 65.351 63.200 -0.366 0.000 1.121 306 S HN -0.049 nan 8.310 nan 0.000 0.479 307 R N -0.043 120.204 120.500 -0.421 0.000 2.803 307 R HA 0.640 4.981 4.340 0.002 0.000 0.276 307 R C -1.722 174.226 176.300 -0.588 0.000 0.978 307 R CA -0.644 55.279 56.100 -0.295 0.000 0.939 307 R CB 0.980 31.181 30.300 -0.166 0.000 1.179 307 R HN 0.713 nan 8.270 nan 0.000 0.472 308 F N 0.098 120.065 119.950 0.028 0.000 2.507 308 F HA 0.307 4.835 4.527 0.002 0.000 0.325 308 F C 0.519 176.341 175.800 0.036 0.000 1.116 308 F CA -1.088 56.938 58.000 0.043 0.000 0.930 308 F CB 1.585 40.606 39.000 0.035 0.000 1.146 308 F HN 0.006 nan 8.300 nan 0.000 0.447 309 V N 4.859 124.875 119.914 0.169 0.000 2.720 309 V HA -0.110 4.011 4.120 0.002 0.000 0.307 309 V C 0.687 176.839 176.094 0.098 0.000 1.071 309 V CA -0.126 62.225 62.300 0.085 0.000 1.199 309 V CB -0.279 31.539 31.823 -0.009 0.000 0.900 309 V HN 0.355 nan 8.190 nan 0.000 0.494 310 I N 5.085 125.698 120.570 0.071 0.000 2.815 310 I HA 0.070 4.242 4.170 0.002 0.000 0.291 310 I C 1.092 177.248 176.117 0.066 0.000 1.209 310 I CA 0.410 61.751 61.300 0.069 0.000 1.431 310 I CB -0.304 37.730 38.000 0.056 0.000 1.351 310 I HN 0.635 nan 8.210 nan 0.000 0.585 311 R N 3.316 123.863 120.500 0.078 0.000 2.590 311 R HA 0.032 4.373 4.340 0.002 0.000 0.274 311 R C -0.136 176.244 176.300 0.134 0.000 1.061 311 R CA -0.364 55.804 56.100 0.115 0.000 1.081 311 R CB 0.367 30.719 30.300 0.086 0.000 0.984 311 R HN 0.463 nan 8.270 nan 0.000 0.448 312 D N 2.558 123.071 120.400 0.189 0.000 2.456 312 D HA 0.060 4.701 4.640 0.002 0.000 0.219 312 D C 0.326 176.807 176.300 0.302 0.000 1.126 312 D CA -0.209 53.897 54.000 0.177 0.000 0.890 312 D CB 0.580 41.438 40.800 0.097 0.000 1.025 312 D HN 0.347 nan 8.370 nan 0.000 0.511 313 R N 2.545 123.176 120.500 0.218 0.000 2.346 313 R HA 0.092 4.433 4.340 0.002 0.000 0.199 313 R C 0.765 177.176 176.300 0.185 0.000 1.015 313 R CA 0.137 56.362 56.100 0.208 0.000 1.058 313 R CB 0.233 30.607 30.300 0.124 0.000 0.921 313 R HN 0.320 nan 8.270 nan 0.000 0.475 314 N N -0.721 118.096 118.700 0.195 0.000 2.250 314 N HA -0.065 4.676 4.740 0.002 0.000 0.190 314 N C 0.772 176.403 175.510 0.201 0.000 1.116 314 N CA 0.267 53.413 53.050 0.161 0.000 0.881 314 N CB 0.300 38.864 38.487 0.128 0.000 1.006 314 N HN 0.391 nan 8.380 nan 0.000 0.491 315 W N 1.824 123.131 121.300 0.012 0.000 2.526 315 W HA 0.036 4.696 4.660 -0.000 0.000 0.294 315 W C 0.370 176.819 176.519 -0.117 0.000 1.181 315 W CA 0.703 58.003 57.345 -0.075 0.000 1.373 315 W CB -0.133 29.248 29.460 -0.131 0.000 1.112 315 W HN -0.028 nan 8.180 nan 0.000 0.545 316 H N 1.584 120.733 119.070 0.133 0.000 2.679 316 H HA 0.103 4.661 4.556 0.003 0.000 0.369 316 H C -1.757 173.571 175.328 0.001 0.000 1.178 316 H CA -0.820 55.251 56.048 0.037 0.000 1.419 316 H CB 0.029 29.851 29.762 0.099 0.000 1.458 316 H HN -0.118 nan 8.280 nan 0.000 0.605 317 P HA 0.003 nan 4.420 nan 0.000 0.269 317 P C 0.015 177.376 177.300 0.102 0.000 1.209 317 P CA -0.302 62.843 63.100 0.075 0.000 0.776 317 P CB 1.063 32.806 31.700 0.073 0.000 0.876 318 K N 1.429 121.876 120.400 0.078 0.000 2.118 318 K HA 0.319 4.641 4.320 0.002 0.000 0.240 318 K C 1.495 178.138 176.600 0.072 0.000 1.035 318 K CA -0.414 55.916 56.287 0.072 0.000 0.899 318 K CB -0.007 32.527 32.500 0.057 0.000 1.085 318 K HN 0.441 nan 8.250 nan 0.000 0.498 319 A N 0.627 123.481 122.820 0.056 0.000 1.898 319 A HA -0.041 4.280 4.320 0.002 0.000 0.214 319 A C 0.751 178.358 177.584 0.038 0.000 1.183 319 A CA 0.801 52.866 52.037 0.046 0.000 0.622 319 A CB -0.130 18.888 19.000 0.030 0.000 0.824 319 A HN 0.403 nan 8.150 nan 0.000 0.444 320 L N 1.967 123.210 121.223 0.033 0.000 2.270 320 L HA 0.447 4.788 4.340 0.002 0.000 0.286 320 L C -0.094 176.800 176.870 0.040 0.000 1.059 320 L CA 0.557 55.411 54.840 0.023 0.000 0.839 320 L CB 0.863 42.930 42.059 0.014 0.000 1.221 320 L HN 0.221 nan 8.230 nan 0.000 0.431 321 T N 2.478 117.065 114.554 0.055 0.000 3.141 321 T HA 0.409 4.760 4.350 0.002 0.000 0.377 321 T C -1.952 172.800 174.700 0.086 0.000 1.258 321 T CA -1.560 60.590 62.100 0.083 0.000 1.263 321 T CB 0.951 69.897 68.868 0.131 0.000 1.066 321 T HN 0.386 nan 8.240 nan 0.000 0.546 322 P HA -0.105 nan 4.420 nan 0.000 0.218 322 P C 0.942 178.277 177.300 0.059 0.000 1.146 322 P CA 1.034 64.156 63.100 0.037 0.000 0.820 322 P CB 0.174 31.884 31.700 0.017 0.000 0.778 323 D N -2.142 118.309 120.400 0.086 0.000 2.219 323 D HA -0.136 4.505 4.640 0.002 0.000 0.205 323 D C 0.493 176.900 176.300 0.179 0.000 0.970 323 D CA 0.870 54.927 54.000 0.094 0.000 0.851 323 D CB -0.573 40.273 40.800 0.077 0.000 0.943 323 D HN 0.223 nan 8.370 nan 0.000 0.488 324 Y N 2.548 122.888 120.300 0.067 0.000 2.650 324 Y HA 0.169 4.720 4.550 0.002 0.000 0.343 324 Y C 1.107 177.057 175.900 0.083 0.000 1.078 324 Y CA -1.085 57.093 58.100 0.130 0.000 1.356 324 Y CB -0.290 38.261 38.460 0.151 0.000 1.204 324 Y HN -0.248 nan 8.280 nan 0.000 0.508 325 K N 1.585 122.045 120.400 0.101 0.000 2.052 325 K HA -0.220 4.101 4.320 0.002 0.000 0.215 325 K C 1.587 178.095 176.600 -0.154 0.000 1.053 325 K CA 2.514 58.779 56.287 -0.036 0.000 0.934 325 K CB -0.191 32.293 32.500 -0.026 0.000 0.717 325 K HN 0.552 nan 8.250 nan 0.000 0.450 326 T N 0.821 115.219 114.554 -0.259 0.000 2.849 326 T HA -0.145 4.206 4.350 0.002 0.000 0.270 326 T C 2.015 176.495 174.700 -0.366 0.000 1.066 326 T CA 1.581 63.506 62.100 -0.291 0.000 1.130 326 T CB -0.297 68.433 68.868 -0.231 0.000 0.864 326 T HN 0.421 nan 8.240 nan 0.000 0.481 327 S N 1.002 116.375 115.700 -0.545 0.000 2.474 327 S HA 0.003 4.475 4.470 0.002 0.000 0.235 327 S C 1.971 176.482 174.600 -0.148 0.000 0.997 327 S CA 0.326 58.330 58.200 -0.326 0.000 0.949 327 S CB -0.724 62.312 63.200 -0.274 0.000 0.766 327 S HN 0.519 nan 8.310 nan 0.000 0.517 328 I N 2.010 122.507 120.570 -0.122 0.000 2.127 328 I HA -0.144 4.027 4.170 0.002 0.000 0.241 328 I C 2.956 179.040 176.117 -0.055 0.000 1.075 328 I CA 1.529 62.789 61.300 -0.066 0.000 1.334 328 I CB -0.525 37.444 38.000 -0.051 0.000 1.040 328 I HN 0.471 nan 8.210 nan 0.000 0.405 329 A N 0.160 122.942 122.820 -0.063 0.000 2.169 329 A HA 0.048 4.370 4.320 0.002 0.000 0.212 329 A C 1.751 179.308 177.584 -0.046 0.000 1.153 329 A CA 0.512 52.521 52.037 -0.047 0.000 0.756 329 A CB -0.242 18.732 19.000 -0.043 0.000 0.813 329 A HN 0.365 nan 8.150 nan 0.000 0.471 330 R N 0.396 120.860 120.500 -0.061 0.000 2.700 330 R HA 0.190 4.531 4.340 0.002 0.000 0.377 330 R C -0.585 175.693 176.300 -0.035 0.000 1.130 330 R CA 0.413 56.484 56.100 -0.048 0.000 1.055 330 R CB 0.446 30.712 30.300 -0.056 0.000 1.387 330 R HN 0.439 nan 8.270 nan 0.000 0.580 331 S N -0.049 115.633 115.700 -0.029 0.000 2.521 331 S HA 0.609 5.080 4.470 0.002 0.000 0.295 331 S C -2.586 172.009 174.600 -0.008 0.000 1.098 331 S CA -1.685 56.507 58.200 -0.014 0.000 0.999 331 S CB 2.224 65.416 63.200 -0.014 0.000 1.034 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.392 nan 4.420 nan 0.000 0.270 332 P C 0.249 177.551 177.300 0.003 0.000 1.223 332 P CA -0.599 62.502 63.100 0.001 0.000 0.785 332 P CB 0.533 32.236 31.700 0.005 0.000 0.923 333 R N -0.312 120.189 120.500 0.002 0.000 2.254 333 R HA 0.155 4.496 4.340 0.002 0.000 0.193 333 R C 0.553 176.857 176.300 0.006 0.000 0.929 333 R CA 0.504 56.606 56.100 0.003 0.000 1.038 333 R CB 0.110 30.410 30.300 0.001 0.000 1.009 333 R HN 0.559 nan 8.270 nan 0.000 0.512 334 Q N 0.272 120.076 119.800 0.006 0.000 2.221 334 Q HA 0.472 4.814 4.340 0.002 0.000 0.242 334 Q C -0.369 175.637 176.000 0.011 0.000 0.940 334 Q CA -0.463 55.345 55.803 0.008 0.000 0.896 334 Q CB 1.394 30.136 28.738 0.007 0.000 1.226 334 Q HN 0.058 nan 8.270 nan 0.000 0.463 335 A N 1.911 124.738 122.820 0.012 0.000 2.445 335 A HA 0.292 4.613 4.320 0.002 0.000 0.242 335 A C 0.139 177.732 177.584 0.015 0.000 1.075 335 A CA -0.352 51.694 52.037 0.015 0.000 0.777 335 A CB 0.038 19.048 19.000 0.016 0.000 1.013 335 A HN 0.669 nan 8.150 nan 0.000 0.493 336 L N 1.682 122.915 121.223 0.017 0.000 2.467 336 L HA 0.168 4.509 4.340 0.002 0.000 0.270 336 L C -0.144 176.736 176.870 0.016 0.000 1.205 336 L CA -0.335 54.514 54.840 0.016 0.000 0.828 336 L CB 0.573 42.642 42.059 0.017 0.000 1.101 336 L HN 0.409 nan 8.230 nan 0.000 0.479 337 V N 1.962 121.885 119.914 0.015 0.000 2.383 337 V HA 0.154 4.276 4.120 0.002 0.000 0.275 337 V C 0.265 176.370 176.094 0.018 0.000 1.036 337 V CA -0.390 61.919 62.300 0.016 0.000 0.889 337 V CB 1.386 33.217 31.823 0.014 0.000 0.985 337 V HN 0.803 nan 8.190 nan 0.000 0.459 338 S N 6.655 122.368 115.700 0.021 0.000 2.548 338 S HA 0.652 5.123 4.470 0.002 0.000 0.277 338 S C -0.128 174.486 174.600 0.024 0.000 1.315 338 S CA -0.332 57.882 58.200 0.024 0.000 1.050 338 S CB 0.601 63.818 63.200 0.027 0.000 0.918 338 S HN 0.713 nan 8.310 nan 0.000 0.497 339 I N -0.084 120.501 120.570 0.026 0.000 2.686 339 I HA 0.648 4.819 4.170 0.002 0.000 0.295 339 I C -2.617 173.520 176.117 0.033 0.000 1.114 339 I CA -2.609 58.707 61.300 0.027 0.000 1.038 339 I CB 1.653 39.666 38.000 0.023 0.000 1.238 339 I HN 0.355 nan 8.210 nan 0.000 0.420 340 P HA 0.212 nan 4.420 nan 0.000 0.272 340 P C -1.143 176.183 177.300 0.044 0.000 1.230 340 P CA -0.110 63.014 63.100 0.039 0.000 0.788 340 P CB 0.634 32.355 31.700 0.035 0.000 0.949 341 Q N 0.442 120.275 119.800 0.055 0.000 2.288 341 Q HA 0.433 4.775 4.340 0.002 0.000 0.254 341 Q C 0.339 176.373 176.000 0.057 0.000 0.932 341 Q CA -0.200 55.645 55.803 0.069 0.000 0.902 341 Q CB 0.919 29.721 28.738 0.106 0.000 1.203 341 Q HN 0.631 nan 8.270 nan 0.000 0.415 342 S N 0.920 116.653 115.700 0.055 0.000 2.740 342 S HA 0.384 4.855 4.470 0.002 0.000 0.300 342 S C 0.609 175.239 174.600 0.050 0.000 1.147 342 S CA -0.900 57.326 58.200 0.043 0.000 0.871 342 S CB 0.598 63.817 63.200 0.032 0.000 1.173 342 S HN 0.771 nan 8.310 nan 0.000 0.510 343 I N 1.277 121.871 120.570 0.039 0.000 2.399 343 I HA -0.180 3.991 4.170 0.002 0.000 0.254 343 I C 2.121 178.259 176.117 0.035 0.000 1.146 343 I CA 1.587 62.910 61.300 0.039 0.000 1.412 343 I CB -0.333 37.682 38.000 0.025 0.000 1.076 343 I HN 0.753 nan 8.210 nan 0.000 0.432 344 S N 0.371 116.088 115.700 0.028 0.000 2.382 344 S HA -0.193 4.278 4.470 0.002 0.000 0.228 344 S C 1.644 176.255 174.600 0.019 0.000 1.027 344 S CA 1.755 59.967 58.200 0.020 0.000 0.991 344 S CB -0.132 63.078 63.200 0.016 0.000 0.823 344 S HN 0.536 nan 8.310 nan 0.000 0.469 345 E N -0.106 120.113 120.200 0.031 0.000 2.364 345 E HA 0.049 4.400 4.350 0.002 0.000 0.196 345 E C 2.004 178.625 176.600 0.036 0.000 0.990 345 E CA 0.872 57.286 56.400 0.023 0.000 0.886 345 E CB -0.122 29.598 29.700 0.034 0.000 0.866 345 E HN 0.590 nan 8.360 nan 0.000 0.493 346 T N -1.774 112.843 114.554 0.104 0.000 3.107 346 T HA 0.067 4.418 4.350 0.002 0.000 0.249 346 T C 0.920 175.731 174.700 0.186 0.000 1.096 346 T CA 0.313 62.556 62.100 0.240 0.000 1.012 346 T CB -0.364 68.679 68.868 0.292 0.000 0.977 346 T HN 0.128 nan 8.240 nan 0.000 0.527 347 T N -1.778 112.820 114.554 0.072 0.000 2.949 347 T HA 0.801 5.153 4.350 0.002 0.000 0.287 347 T C 0.078 174.772 174.700 -0.010 0.000 1.034 347 T CA -0.427 61.698 62.100 0.041 0.000 1.018 347 T CB 1.876 70.759 68.868 0.025 0.000 1.135 347 T HN 0.543 nan 8.240 nan 0.000 0.532 348 G N 0.338 109.123 108.800 -0.025 0.000 2.506 348 G HA2 0.630 4.591 3.960 0.002 0.000 0.292 348 G HA3 0.630 4.591 3.960 0.002 0.000 0.292 348 G C -3.151 171.681 174.900 -0.113 0.000 1.425 348 G CA -1.103 43.963 45.100 -0.057 0.000 0.788 348 G HN 0.801 nan 8.290 nan 0.000 0.490 349 P HA 0.265 nan 4.420 nan 0.000 0.278 349 P C -1.128 175.842 177.300 -0.550 0.000 1.238 349 P CA -0.484 62.352 63.100 -0.440 0.000 0.794 349 P CB 1.362 32.663 31.700 -0.666 0.000 0.955 350 N N 2.048 120.442 118.700 -0.509 0.000 2.446 350 N HA 0.164 4.905 4.740 0.002 0.000 0.265 350 N C -0.436 174.844 175.510 -0.383 0.000 0.975 350 N CA -0.439 52.420 53.050 -0.318 0.000 0.928 350 N CB 0.415 38.820 38.487 -0.137 0.000 1.160 350 N HN 0.139 nan 8.380 nan 0.000 0.495 351 F N 1.486 121.466 119.950 0.050 0.000 2.732 351 F HA 0.195 4.723 4.527 0.002 0.000 0.303 351 F C 2.212 178.064 175.800 0.087 0.000 1.110 351 F CA -0.212 57.836 58.000 0.080 0.000 1.355 351 F CB 0.052 39.135 39.000 0.138 0.000 1.081 351 F HN 0.434 nan 8.300 nan 0.000 0.565 352 S N -0.546 115.189 115.700 0.058 0.000 2.407 352 S HA -0.261 4.211 4.470 0.002 0.000 0.235 352 S C 1.142 175.605 174.600 -0.229 0.000 1.036 352 S CA 1.631 59.755 58.200 -0.126 0.000 1.013 352 S CB -0.535 62.429 63.200 -0.393 0.000 0.820 352 S HN 0.572 nan 8.310 nan 0.000 0.476 353 H N -0.694 118.468 119.070 0.153 0.000 2.507 353 H HA 0.390 4.947 4.556 0.002 0.000 0.294 353 H C -0.298 175.071 175.328 0.068 0.000 1.064 353 H CA -0.582 55.528 56.048 0.104 0.000 1.138 353 H CB 0.108 29.904 29.762 0.056 0.000 1.515 353 H HN 0.144 nan 8.280 nan 0.000 0.547 354 L N 1.257 122.543 121.223 0.104 0.000 2.371 354 L HA 0.361 4.702 4.340 0.002 0.000 0.272 354 L C 0.864 177.585 176.870 -0.248 0.000 1.124 354 L CA -0.246 54.498 54.840 -0.161 0.000 0.816 354 L CB 0.854 42.690 42.059 -0.371 0.000 1.129 354 L HN 0.221 nan 8.230 nan 0.000 0.448 355 G N 4.669 113.349 108.800 -0.199 0.000 2.519 355 G HA2 0.273 4.234 3.960 0.002 0.000 0.306 355 G HA3 0.273 4.234 3.960 0.002 0.000 0.306 355 G C -0.632 174.174 174.900 -0.156 0.000 0.965 355 G CA -0.321 44.729 45.100 -0.083 0.000 1.291 355 G HN 0.413 nan 8.290 nan 0.000 0.450 356 F N 1.844 121.819 119.950 0.042 0.000 2.427 356 F HA 0.432 4.960 4.527 0.002 0.000 0.352 356 F C 1.351 177.168 175.800 0.029 0.000 1.100 356 F CA -0.214 57.810 58.000 0.039 0.000 1.191 356 F CB 1.418 40.440 39.000 0.037 0.000 1.128 356 F HN 0.486 nan 8.300 nan 0.000 0.533 357 G N 1.277 110.199 108.800 0.204 0.000 2.594 357 G HA2 0.352 4.313 3.960 0.002 0.000 0.243 357 G HA3 0.352 4.313 3.960 0.002 0.000 0.243 357 G C 0.833 175.788 174.900 0.091 0.000 1.229 357 G CA -0.117 45.047 45.100 0.107 0.000 0.843 357 G HN 0.917 nan 8.290 nan 0.000 0.578 358 A N 0.219 122.997 122.820 -0.071 0.000 1.978 358 A HA -0.079 4.242 4.320 0.002 0.000 0.220 358 A C 1.578 179.056 177.584 -0.177 0.000 1.170 358 A CA 1.418 53.329 52.037 -0.209 0.000 0.636 358 A CB -0.320 18.393 19.000 -0.478 0.000 0.810 358 A HN 0.651 nan 8.150 nan 0.000 0.448 359 H N -1.051 118.128 119.070 0.181 0.000 2.486 359 H HA 0.157 4.714 4.556 0.002 0.000 0.284 359 H C 0.276 175.697 175.328 0.154 0.000 1.103 359 H CA -0.150 55.968 56.048 0.117 0.000 1.089 359 H CB -0.015 29.776 29.762 0.049 0.000 1.603 359 H HN 0.395 nan 8.280 nan 0.000 0.557 360 D N 0.408 121.024 120.400 0.361 0.000 2.190 360 D HA -0.155 4.486 4.640 0.002 0.000 0.200 360 D C 1.720 178.262 176.300 0.403 0.000 0.992 360 D CA 1.385 55.596 54.000 0.352 0.000 0.854 360 D CB -0.036 40.998 40.800 0.390 0.000 0.936 360 D HN 0.768 nan 8.370 nan 0.000 0.462 361 H N -2.875 116.354 119.070 0.265 0.000 2.594 361 H HA 0.286 4.843 4.556 0.002 0.000 0.279 361 H C -0.395 175.149 175.328 0.360 0.000 1.042 361 H CA -0.462 55.806 56.048 0.367 0.000 1.177 361 H CB 0.376 30.180 29.762 0.070 0.000 1.524 361 H HN -0.207 nan 8.280 nan 0.000 0.537 362 D N 1.174 121.410 120.400 -0.273 0.000 2.464 362 D HA 0.095 4.736 4.640 0.002 0.000 0.243 362 D C 0.387 176.684 176.300 -0.004 0.000 1.104 362 D CA -0.615 53.279 54.000 -0.178 0.000 0.883 362 D CB 1.073 41.689 40.800 -0.308 0.000 1.050 362 D HN 0.220 nan 8.370 nan 0.000 0.524 363 L N 3.237 124.498 121.223 0.063 0.000 2.551 363 L HA -0.014 4.327 4.340 0.002 0.000 0.228 363 L C 1.934 178.873 176.870 0.115 0.000 1.153 363 L CA 0.514 55.382 54.840 0.047 0.000 0.851 363 L CB -0.247 41.836 42.059 0.040 0.000 0.959 363 L HN 0.432 nan 8.230 nan 0.000 0.451 364 L N -1.418 119.868 121.223 0.104 0.000 2.209 364 L HA -0.012 4.329 4.340 0.002 0.000 0.207 364 L C 1.834 178.729 176.870 0.041 0.000 1.094 364 L CA 1.587 56.487 54.840 0.100 0.000 0.790 364 L CB -0.174 41.922 42.059 0.063 0.000 0.932 364 L HN 0.201 nan 8.230 nan 0.000 0.447 365 L N -1.139 120.064 121.223 -0.033 0.000 2.749 365 L HA 0.152 4.493 4.340 0.002 0.000 0.242 365 L C 1.424 178.280 176.870 -0.023 0.000 1.103 365 L CA 0.148 54.924 54.840 -0.107 0.000 0.906 365 L CB -0.288 41.528 42.059 -0.405 0.000 1.228 365 L HN 0.284 nan 8.230 nan 0.000 0.517 366 N N 0.379 119.109 118.700 0.049 0.000 2.521 366 N HA -0.097 4.644 4.740 0.002 0.000 0.188 366 N C 0.210 175.803 175.510 0.138 0.000 1.146 366 N CA 0.333 53.451 53.050 0.113 0.000 0.893 366 N CB -0.029 38.536 38.487 0.130 0.000 0.975 366 N HN 0.219 nan 8.380 nan 0.000 0.451 372 L N 1.314 122.566 121.223 0.049 0.000 2.334 372 L HA 0.707 5.049 4.340 0.002 0.000 0.275 372 L C -1.932 174.977 176.870 0.065 0.000 1.036 372 L CA -2.035 52.838 54.840 0.054 0.000 0.807 372 L CB 1.546 43.623 42.059 0.031 0.000 1.231 372 L HN 0.322 nan 8.230 nan 0.000 0.438 373 P HA 0.244 nan 4.420 nan 0.000 0.272 373 P C -0.713 176.579 177.300 -0.014 0.000 1.230 373 P CA -0.079 63.062 63.100 0.067 0.000 0.788 373 P CB 0.472 32.242 31.700 0.117 0.000 0.949 374 I N 1.095 121.633 120.570 -0.055 0.000 2.365 374 I HA 0.605 4.776 4.170 0.002 0.000 0.291 374 I C 0.988 177.024 176.117 -0.134 0.000 1.004 374 I CA 0.604 61.860 61.300 -0.073 0.000 1.311 374 I CB 0.604 38.570 38.000 -0.056 0.000 1.401 374 I HN 0.583 nan 8.210 nan 0.000 0.491 375 G N 4.559 113.292 108.800 -0.113 0.000 2.359 375 G HA2 -0.013 3.949 3.960 0.002 0.000 0.314 375 G HA3 -0.013 3.949 3.960 0.002 0.000 0.314 375 G C -1.338 173.500 174.900 -0.104 0.000 1.364 375 G CA -1.008 44.007 45.100 -0.141 0.000 0.978 375 G HN 0.546 nan 8.290 nan 0.000 0.615 376 E N 0.705 120.838 120.200 -0.111 0.000 2.265 376 E HA 0.271 4.623 4.350 0.002 0.000 0.272 376 E C 0.433 177.007 176.600 -0.043 0.000 1.067 376 E CA 0.020 56.378 56.400 -0.070 0.000 0.900 376 E CB 0.647 30.299 29.700 -0.079 0.000 1.017 376 E HN 0.369 nan 8.360 nan 0.000 0.431 377 R N 3.499 123.993 120.500 -0.010 0.000 2.401 377 R HA 0.334 4.675 4.340 0.002 0.000 0.299 377 R C 0.231 176.567 176.300 0.060 0.000 1.064 377 R CA 0.116 56.230 56.100 0.024 0.000 1.000 377 R CB 0.032 30.347 30.300 0.025 0.000 0.973 377 R HN 0.526 nan 8.270 nan 0.000 0.438 378 I N -1.095 119.535 120.570 0.100 0.000 3.006 378 I HA 0.527 4.698 4.170 0.002 0.000 0.306 378 I C -0.937 175.297 176.117 0.195 0.000 1.250 378 I CA -1.299 60.101 61.300 0.167 0.000 0.996 378 I CB 2.035 40.193 38.000 0.263 0.000 1.261 378 I HN 0.391 nan 8.210 nan 0.000 0.442 379 I N 3.779 124.476 120.570 0.212 0.000 2.377 379 I HA 0.474 4.646 4.170 0.002 0.000 0.293 379 I C -0.751 175.547 176.117 0.302 0.000 0.987 379 I CA -0.997 60.437 61.300 0.222 0.000 1.185 379 I CB 2.062 40.148 38.000 0.144 0.000 1.341 379 I HN 0.312 nan 8.210 nan 0.000 0.455 380 V N 6.218 126.352 119.914 0.366 0.000 2.350 380 V HA 0.791 4.913 4.120 0.002 0.000 0.285 380 V C 0.021 176.343 176.094 0.379 0.000 1.014 380 V CA -0.286 62.286 62.300 0.453 0.000 0.831 380 V CB 1.066 33.226 31.823 0.561 0.000 1.000 380 V HN 0.839 nan 8.190 nan 0.000 0.433 381 A N 3.618 126.532 122.820 0.157 0.000 2.532 381 A HA 1.089 5.410 4.320 0.002 0.000 0.290 381 A C -0.006 177.389 177.584 -0.314 0.000 1.143 381 A CA -0.090 51.805 52.037 -0.236 0.000 0.728 381 A CB 2.231 21.161 19.000 -0.116 0.000 1.317 381 A HN 1.525 nan 8.150 nan 0.000 0.414 382 G N -0.440 108.006 108.800 -0.590 0.000 2.323 382 G HA2 0.508 4.469 3.960 0.002 0.000 0.291 382 G HA3 0.508 4.469 3.960 0.002 0.000 0.291 382 G C -1.576 173.258 174.900 -0.111 0.000 1.278 382 G CA -0.712 44.270 45.100 -0.196 0.000 0.860 382 G HN 0.751 nan 8.290 nan 0.000 0.504 383 R N -1.139 119.352 120.500 -0.015 0.000 2.807 383 R HA 0.678 5.019 4.340 0.002 0.000 0.276 383 R C -1.221 175.067 176.300 -0.020 0.000 0.979 383 R CA -0.683 55.330 56.100 -0.145 0.000 0.928 383 R CB 2.449 32.522 30.300 -0.378 0.000 1.191 383 R HN 0.402 nan 8.270 nan 0.000 0.471 384 V N 4.437 124.335 119.914 -0.027 0.000 2.347 384 V HA 0.388 4.509 4.120 0.002 0.000 0.280 384 V C 0.010 176.075 176.094 -0.050 0.000 1.021 384 V CA -0.562 61.733 62.300 -0.008 0.000 0.847 384 V CB 1.129 32.979 31.823 0.045 0.000 0.990 384 V HN 0.569 nan 8.190 nan 0.000 0.444 385 V N 1.582 121.469 119.914 -0.045 0.000 3.126 385 V HA 0.865 4.986 4.120 0.002 0.000 0.314 385 V C -0.686 175.410 176.094 0.003 0.000 1.138 385 V CA -0.797 61.485 62.300 -0.029 0.000 1.034 385 V CB 2.324 34.120 31.823 -0.046 0.000 1.075 385 V HN 0.767 nan 8.190 nan 0.000 0.442 386 D N 0.454 120.875 120.400 0.035 0.000 2.487 386 D HA 0.289 4.930 4.640 0.002 0.000 0.262 386 D C 0.733 177.034 176.300 0.003 0.000 1.130 386 D CA -0.424 53.612 54.000 0.059 0.000 1.038 386 D CB 1.273 42.157 40.800 0.140 0.000 1.142 386 D HN 0.629 nan 8.370 nan 0.000 0.575 387 Q N -1.166 118.593 119.800 -0.068 0.000 2.291 387 Q HA -0.148 4.193 4.340 0.002 0.000 0.206 387 Q C 0.880 176.731 176.000 -0.247 0.000 0.976 387 Q CA 1.252 56.931 55.803 -0.207 0.000 0.875 387 Q CB -0.335 28.225 28.738 -0.296 0.000 0.927 387 Q HN 0.532 nan 8.270 nan 0.000 0.450 388 Y N -0.886 119.403 120.300 -0.017 0.000 2.490 388 Y HA 0.190 4.741 4.550 0.002 0.000 0.281 388 Y C 1.573 177.460 175.900 -0.022 0.000 1.174 388 Y CA 0.435 58.523 58.100 -0.022 0.000 1.295 388 Y CB 0.471 38.918 38.460 -0.021 0.000 1.062 388 Y HN 0.175 nan 8.280 nan 0.000 0.522 389 G N 0.788 109.638 108.800 0.084 0.000 2.141 389 G HA2 -0.322 3.639 3.960 0.002 0.000 0.242 389 G HA3 -0.322 3.639 3.960 0.002 0.000 0.242 389 G C 0.230 175.154 174.900 0.040 0.000 0.982 389 G CA 0.136 45.260 45.100 0.040 0.000 0.662 389 G HN 0.380 nan 8.290 nan 0.000 0.527 390 K N 1.038 121.478 120.400 0.066 0.000 2.234 390 K HA 0.539 4.860 4.320 0.002 0.000 0.282 390 K C -2.333 174.276 176.600 0.016 0.000 1.039 390 K CA -1.928 54.383 56.287 0.040 0.000 0.928 390 K CB 1.282 33.815 32.500 0.055 0.000 1.039 390 K HN 0.020 nan 8.250 nan 0.000 0.470 391 P HA -0.044 nan 4.420 nan 0.000 0.269 391 P C -1.068 176.225 177.300 -0.011 0.000 1.215 391 P CA -0.397 62.675 63.100 -0.048 0.000 0.780 391 P CB 0.681 32.337 31.700 -0.073 0.000 0.898 392 V N 4.489 124.395 119.914 -0.013 0.000 2.284 392 V HA 0.289 4.410 4.120 0.002 0.000 0.274 392 V C -1.960 174.145 176.094 0.018 0.000 1.023 392 V CA -1.725 60.588 62.300 0.023 0.000 0.808 392 V CB 0.968 32.818 31.823 0.044 0.000 1.035 392 V HN 0.568 nan 8.190 nan 0.000 0.445 393 P HA 0.304 nan 4.420 nan 0.000 0.279 393 P C -0.134 177.187 177.300 0.034 0.000 1.252 393 P CA -0.413 62.699 63.100 0.020 0.000 0.811 393 P CB 0.481 32.190 31.700 0.016 0.000 1.035 394 N N -2.491 116.228 118.700 0.031 0.000 2.716 394 N HA -0.162 4.579 4.740 0.002 0.000 0.250 394 N C -0.292 175.269 175.510 0.085 0.000 1.033 394 N CA 0.977 54.051 53.050 0.040 0.000 0.727 394 N CB -1.767 36.733 38.487 0.021 0.000 0.950 394 N HN 0.440 nan 8.380 nan 0.000 0.541 395 T N 0.107 114.719 114.554 0.096 0.000 2.895 395 T HA 0.554 4.905 4.350 0.002 0.000 0.283 395 T C -0.424 174.374 174.700 0.164 0.000 1.014 395 T CA -0.751 61.436 62.100 0.144 0.000 1.037 395 T CB 0.992 69.929 68.868 0.114 0.000 1.006 395 T HN 0.218 nan 8.240 nan 0.000 0.468 396 L N 5.613 126.977 121.223 0.236 0.000 2.281 396 L HA 0.571 4.912 4.340 0.002 0.000 0.285 396 L C -0.979 175.976 176.870 0.142 0.000 1.074 396 L CA -0.007 54.946 54.840 0.188 0.000 0.817 396 L CB 0.650 42.781 42.059 0.120 0.000 1.168 396 L HN 0.368 nan 8.230 nan 0.000 0.434 397 V N 5.413 125.417 119.914 0.149 0.000 2.378 397 V HA 0.477 4.598 4.120 0.002 0.000 0.288 397 V C -0.259 175.976 176.094 0.234 0.000 1.016 397 V CA -0.660 61.748 62.300 0.181 0.000 0.840 397 V CB 1.334 33.238 31.823 0.136 0.000 0.994 397 V HN 0.767 nan 8.190 nan 0.000 0.431 398 E N 5.093 125.371 120.200 0.129 0.000 2.227 398 E HA 0.826 5.177 4.350 0.002 0.000 0.268 398 E C -0.758 175.753 176.600 -0.148 0.000 0.907 398 E CA -0.855 55.581 56.400 0.060 0.000 0.786 398 E CB 2.469 32.234 29.700 0.108 0.000 1.191 398 E HN 0.730 nan 8.360 nan 0.000 0.411 399 M N 0.299 119.715 119.600 -0.306 0.000 2.531 399 M HA 0.758 5.239 4.480 0.002 0.000 0.286 399 M C -1.868 174.391 176.300 -0.068 0.000 1.232 399 M CA -0.713 54.258 55.300 -0.549 0.000 0.877 399 M CB 1.350 33.133 32.600 -1.363 0.000 1.726 399 M HN 0.593 nan 8.290 nan 0.000 0.463 400 W N 0.569 121.738 121.300 -0.219 0.000 3.213 400 W HA 0.841 5.503 4.660 0.003 0.000 0.318 400 W C -1.959 174.627 176.519 0.111 0.000 1.248 400 W CA -0.427 56.889 57.345 -0.049 0.000 1.187 400 W CB 0.876 30.328 29.460 -0.013 0.000 1.403 400 W HN 1.179 nan 8.180 nan 0.000 0.556 401 Q N 1.588 121.510 119.800 0.204 0.000 2.804 401 Q HA 0.757 5.099 4.340 0.002 0.000 0.302 401 Q C -1.336 174.576 176.000 -0.147 0.000 0.885 401 Q CA -1.192 54.639 55.803 0.047 0.000 0.759 401 Q CB 1.366 30.071 28.738 -0.054 0.000 1.465 401 Q HN 0.951 nan 8.270 nan 0.000 0.432 402 A N 1.076 123.505 122.820 -0.652 0.000 2.246 402 A HA 0.588 4.909 4.320 0.002 0.000 0.291 402 A C -0.143 177.297 177.584 -0.240 0.000 1.103 402 A CA -0.016 51.573 52.037 -0.746 0.000 0.844 402 A CB -0.003 18.436 19.000 -0.934 0.000 1.136 402 A HN 0.824 nan 8.150 nan 0.000 0.500 403 N N -0.634 117.937 118.700 -0.216 0.000 2.322 403 N HA 0.348 5.090 4.740 0.002 0.000 0.270 403 N C 0.901 176.201 175.510 -0.350 0.000 1.286 403 N CA 0.282 53.087 53.050 -0.408 0.000 0.948 403 N CB 0.015 38.348 38.487 -0.256 0.000 1.164 403 N HN 0.629 nan 8.380 nan 0.000 0.551 404 A N -1.394 121.198 122.820 -0.379 0.000 2.076 404 A HA 0.034 4.356 4.320 0.002 0.000 0.220 404 A C 1.801 179.307 177.584 -0.131 0.000 1.160 404 A CA 1.666 53.551 52.037 -0.254 0.000 0.653 404 A CB -1.421 17.434 19.000 -0.242 0.000 0.801 404 A HN 0.826 nan 8.150 nan 0.000 0.455 405 G N -2.457 106.296 108.800 -0.078 0.000 3.088 405 G HA2 0.387 4.348 3.960 0.002 0.000 0.217 405 G HA3 0.387 4.348 3.960 0.002 0.000 0.217 405 G C 1.038 176.041 174.900 0.171 0.000 1.159 405 G CA 0.466 45.586 45.100 0.034 0.000 0.760 405 G HN 1.604 nan 8.290 nan 0.000 0.550 406 G N -0.472 108.388 108.800 0.099 0.000 2.131 406 G HA2 -0.225 3.737 3.960 0.002 0.000 0.223 406 G HA3 -0.225 3.737 3.960 0.002 0.000 0.223 406 G C 0.243 175.220 174.900 0.128 0.000 0.990 406 G CA 0.113 45.330 45.100 0.195 0.000 0.671 406 G HN 0.647 nan 8.290 nan 0.000 0.521 407 R N 0.033 120.565 120.500 0.054 0.000 2.265 407 R HA 0.686 5.027 4.340 0.002 0.000 0.319 407 R C -0.557 175.723 176.300 -0.034 0.000 1.006 407 R CA -0.820 55.320 56.100 0.067 0.000 0.880 407 R CB 0.180 30.519 30.300 0.066 0.000 1.077 407 R HN 0.180 nan 8.270 nan 0.000 0.454 408 Y N 2.196 122.492 120.300 -0.005 0.000 2.387 408 Y HA 0.387 4.938 4.550 0.002 0.000 0.330 408 Y C 0.771 176.695 175.900 0.040 0.000 1.133 408 Y CA -0.587 57.523 58.100 0.016 0.000 1.152 408 Y CB 1.469 39.918 38.460 -0.018 0.000 1.215 408 Y HN 0.390 nan 8.280 nan 0.000 0.466 409 R N 3.580 124.201 120.500 0.202 0.000 3.266 409 R HA 0.116 4.458 4.340 0.002 0.000 0.224 409 R C -1.300 175.073 176.300 0.122 0.000 1.525 409 R CA 0.077 56.227 56.100 0.083 0.000 1.364 409 R CB -0.538 29.720 30.300 -0.070 0.000 1.276 409 R HN 0.656 nan 8.270 nan 0.000 0.660 410 H N 1.896 120.991 119.070 0.043 0.000 2.954 410 H HA 0.102 4.660 4.556 0.002 0.000 0.361 410 H C 0.046 175.375 175.328 0.001 0.000 1.122 410 H CA -0.615 55.433 56.048 -0.001 0.000 1.217 410 H CB 1.508 31.243 29.762 -0.044 0.000 1.776 410 H HN 0.381 nan 8.280 nan 0.000 0.533 411 K N 2.549 122.944 120.400 -0.008 0.000 2.160 411 K HA -0.156 4.165 4.320 0.002 0.000 0.206 411 K C 1.003 177.738 176.600 0.225 0.000 1.047 411 K CA 2.066 58.402 56.287 0.082 0.000 0.930 411 K CB 0.022 32.499 32.500 -0.038 0.000 0.720 411 K HN 0.477 nan 8.250 nan 0.000 0.450 412 N N 0.711 119.707 118.700 0.493 0.000 2.494 412 N HA -0.077 4.664 4.740 0.002 0.000 0.182 412 N C -0.256 175.290 175.510 0.061 0.000 1.076 412 N CA -0.000 53.148 53.050 0.163 0.000 0.908 412 N CB 0.079 38.575 38.487 0.014 0.000 0.967 412 N HN 0.181 nan 8.380 nan 0.000 0.449 413 D N 1.022 121.480 120.400 0.096 0.000 2.365 413 D HA 0.079 4.720 4.640 0.002 0.000 0.237 413 D C 0.281 176.642 176.300 0.102 0.000 1.190 413 D CA -0.172 53.872 54.000 0.073 0.000 0.867 413 D CB 0.513 41.377 40.800 0.107 0.000 1.050 413 D HN -0.045 nan 8.370 nan 0.000 0.491 414 R N 3.360 123.921 120.500 0.101 0.000 2.468 414 R HA 0.050 4.391 4.340 0.002 0.000 0.280 414 R C 0.057 176.445 176.300 0.147 0.000 0.963 414 R CA -0.706 55.454 56.100 0.100 0.000 1.083 414 R CB -1.216 29.128 30.300 0.073 0.000 1.200 414 R HN 0.430 nan 8.270 nan 0.000 0.541 415 Y N 3.040 123.360 120.300 0.032 0.000 2.788 415 Y HA -0.141 4.410 4.550 0.002 0.000 0.341 415 Y C 1.765 177.691 175.900 0.044 0.000 1.258 415 Y CA -0.383 57.742 58.100 0.041 0.000 1.503 415 Y CB 0.831 39.324 38.460 0.054 0.000 1.325 415 Y HN 0.083 nan 8.280 nan 0.000 0.614 416 L N 3.921 124.941 121.223 -0.339 0.000 2.275 416 L HA 0.141 4.482 4.340 0.002 0.000 0.215 416 L C 0.741 177.347 176.870 -0.440 0.000 1.119 416 L CA 1.200 55.834 54.840 -0.343 0.000 0.790 416 L CB -1.275 40.664 42.059 -0.200 0.000 0.919 416 L HN 0.687 nan 8.230 nan 0.000 0.443 417 A N 2.468 124.830 122.820 -0.763 0.000 2.462 417 A HA 0.437 4.758 4.320 0.002 0.000 0.243 417 A C -2.122 175.365 177.584 -0.162 0.000 1.076 417 A CA -0.986 50.831 52.037 -0.368 0.000 0.773 417 A CB -0.614 18.227 19.000 -0.265 0.000 1.010 417 A HN 0.327 nan 8.150 nan 0.000 0.493 418 P HA 0.279 nan 4.420 nan 0.000 0.274 418 P C -0.326 176.962 177.300 -0.020 0.000 1.237 418 P CA -0.256 62.818 63.100 -0.044 0.000 0.793 418 P CB 0.661 32.340 31.700 -0.034 0.000 0.977 419 L N 1.221 122.446 121.223 0.002 0.000 2.472 419 L HA 0.214 4.556 4.340 0.002 0.000 0.260 419 L C 0.975 177.856 176.870 0.019 0.000 1.209 419 L CA 0.139 54.988 54.840 0.016 0.000 0.817 419 L CB 0.119 42.195 42.059 0.029 0.000 1.106 419 L HN 0.393 nan 8.230 nan 0.000 0.479 420 D N 1.899 122.318 120.400 0.032 0.000 2.381 420 D HA 0.217 4.858 4.640 0.002 0.000 0.235 420 D C -1.754 174.612 176.300 0.110 0.000 1.068 420 D CA -2.123 51.909 54.000 0.053 0.000 0.832 420 D CB 1.853 42.670 40.800 0.029 0.000 1.101 420 D HN 0.135 nan 8.370 nan 0.000 0.515 421 P HA -0.121 nan 4.420 nan 0.000 0.220 421 P C 0.036 177.537 177.300 0.335 0.000 1.144 421 P CA 1.013 64.239 63.100 0.210 0.000 0.800 421 P CB 0.280 32.060 31.700 0.133 0.000 0.772 422 N N -2.156 116.713 118.700 0.282 0.000 2.214 422 N HA 0.167 4.908 4.740 0.002 0.000 0.214 422 N C -0.575 175.184 175.510 0.415 0.000 1.132 422 N CA -0.276 52.986 53.050 0.352 0.000 0.856 422 N CB 0.037 38.645 38.487 0.201 0.000 1.020 422 N HN 0.066 nan 8.380 nan 0.000 0.509 423 F N -0.497 119.465 119.950 0.020 0.000 2.539 423 F HA 0.553 5.081 4.527 0.002 0.000 0.318 423 F C 0.906 176.221 175.800 -0.809 0.000 1.135 423 F CA -0.919 56.948 58.000 -0.221 0.000 0.915 423 F CB 1.470 40.387 39.000 -0.138 0.000 1.176 423 F HN -0.091 nan 8.300 nan 0.000 0.440 424 G N 1.876 109.910 108.800 -1.276 0.000 2.570 424 G HA2 0.359 4.320 3.960 0.002 0.000 0.209 424 G HA3 0.359 4.320 3.960 0.002 0.000 0.209 424 G C 0.973 175.388 174.900 -0.809 0.000 1.168 424 G CA 0.278 44.690 45.100 -1.147 0.000 0.831 424 G HN 1.715 nan 8.290 nan 0.000 0.564 425 G N -1.263 106.870 108.800 -1.112 0.000 2.140 425 G HA2 -0.054 3.907 3.960 0.002 0.000 0.211 425 G HA3 -0.054 3.907 3.960 0.002 0.000 0.211 425 G C -0.232 174.547 174.900 -0.202 0.000 1.013 425 G CA 0.045 44.751 45.100 -0.657 0.000 0.705 425 G HN 0.980 nan 8.290 nan 0.000 0.508 426 V N -0.468 119.333 119.914 -0.188 0.000 2.735 426 V HA 0.966 5.087 4.120 0.002 0.000 0.310 426 V C 0.616 176.679 176.094 -0.051 0.000 1.061 426 V CA 0.055 62.325 62.300 -0.049 0.000 0.913 426 V CB 1.958 33.772 31.823 -0.014 0.000 1.005 426 V HN 1.161 nan 8.190 nan 0.000 0.428 427 G N 3.356 112.119 108.800 -0.061 0.000 2.690 427 G HA2 0.863 4.824 3.960 0.002 0.000 0.291 427 G HA3 0.863 4.824 3.960 0.002 0.000 0.291 427 G C -1.419 173.560 174.900 0.132 0.000 1.403 427 G CA -0.956 44.165 45.100 0.036 0.000 0.864 427 G HN 0.893 nan 8.290 nan 0.000 0.480 428 R N -1.704 119.077 120.500 0.468 0.000 2.643 428 R HA 0.754 5.095 4.340 0.002 0.000 0.269 428 R C -1.589 175.001 176.300 0.483 0.000 1.037 428 R CA -0.862 55.527 56.100 0.482 0.000 0.894 428 R CB 1.394 31.916 30.300 0.370 0.000 1.238 428 R HN 0.999 nan 8.270 nan 0.000 0.459 429 C N 2.836 122.290 119.300 0.257 0.000 3.006 429 C HA 0.581 5.042 4.460 0.002 0.000 0.359 429 C C -1.529 173.343 174.990 -0.197 0.000 1.103 429 C CA -0.748 58.175 59.018 -0.158 0.000 1.286 429 C CB 1.594 29.068 27.740 -0.443 0.000 1.694 429 C HN 0.924 nan 8.230 nan 0.000 0.511 430 L N 5.423 126.381 121.223 -0.441 0.000 2.275 430 L HA 0.609 4.950 4.340 0.002 0.000 0.288 430 L C 1.065 177.856 176.870 -0.132 0.000 1.046 430 L CA 0.680 55.360 54.840 -0.267 0.000 0.805 430 L CB 1.716 43.527 42.059 -0.413 0.000 1.193 430 L HN 0.949 nan 8.230 nan 0.000 0.426 431 T N 0.412 114.960 114.554 -0.011 0.000 2.900 431 T HA 0.273 4.624 4.350 0.002 0.000 0.307 431 T C 0.088 174.793 174.700 0.009 0.000 1.065 431 T CA -0.610 61.514 62.100 0.040 0.000 1.105 431 T CB 0.493 69.408 68.868 0.079 0.000 0.979 431 T HN 0.676 nan 8.240 nan 0.000 0.544 432 D N 1.011 121.431 120.400 0.034 0.000 2.440 432 D HA 0.201 4.842 4.640 0.002 0.000 0.269 432 D C 1.252 177.575 176.300 0.039 0.000 1.249 432 D CA -0.779 53.242 54.000 0.034 0.000 1.055 432 D CB -0.110 40.727 40.800 0.061 0.000 1.104 432 D HN 0.419 nan 8.370 nan 0.000 0.561 433 S N -1.170 114.556 115.700 0.043 0.000 2.465 433 S HA -0.120 4.351 4.470 0.002 0.000 0.241 433 S C 0.757 175.379 174.600 0.037 0.000 1.000 433 S CA 0.906 59.127 58.200 0.036 0.000 0.964 433 S CB -0.240 62.982 63.200 0.036 0.000 0.763 433 S HN 0.499 nan 8.310 nan 0.000 0.512 434 D N -0.024 120.416 120.400 0.068 0.000 2.398 434 D HA 0.250 4.892 4.640 0.002 0.000 0.210 434 D C 1.278 177.433 176.300 -0.241 0.000 1.094 434 D CA 0.487 54.495 54.000 0.014 0.000 0.839 434 D CB 0.646 41.606 40.800 0.267 0.000 0.963 434 D HN 0.476 nan 8.370 nan 0.000 0.506 435 G N 1.137 109.845 108.800 -0.154 0.000 2.143 435 G HA2 -0.288 3.674 3.960 0.002 0.000 0.249 435 G HA3 -0.288 3.674 3.960 0.002 0.000 0.249 435 G C -0.089 174.673 174.900 -0.231 0.000 0.981 435 G CA -0.178 44.811 45.100 -0.184 0.000 0.665 435 G HN 0.257 nan 8.290 nan 0.000 0.528 436 Y N 0.227 120.547 120.300 0.033 0.000 2.319 436 Y HA 0.582 5.133 4.550 0.002 0.000 0.328 436 Y C 0.689 176.604 175.900 0.025 0.000 1.133 436 Y CA -0.357 57.738 58.100 -0.008 0.000 1.265 436 Y CB 0.589 39.011 38.460 -0.063 0.000 1.218 436 Y HN 0.444 nan 8.280 nan 0.000 0.508 437 Y N -0.824 119.554 120.300 0.130 0.000 2.609 437 Y HA 0.860 5.411 4.550 0.002 0.000 0.342 437 Y C -0.922 174.962 175.900 -0.026 0.000 1.058 437 Y CA -1.530 56.553 58.100 -0.028 0.000 1.055 437 Y CB 1.817 40.263 38.460 -0.022 0.000 1.292 437 Y HN 0.490 nan 8.280 nan 0.000 0.476 438 S N 1.014 116.631 115.700 -0.140 0.000 2.542 438 S HA 0.761 5.232 4.470 0.002 0.000 0.276 438 S C -1.981 172.520 174.600 -0.165 0.000 1.148 438 S CA -0.765 57.376 58.200 -0.098 0.000 0.886 438 S CB 0.865 64.037 63.200 -0.045 0.000 1.109 438 S HN 0.647 nan 8.310 nan 0.000 0.458 439 F N 0.855 121.016 119.950 0.350 0.000 2.593 439 F HA 0.721 5.248 4.527 0.002 0.000 0.320 439 F C 0.459 176.382 175.800 0.205 0.000 1.060 439 F CA -0.794 57.381 58.000 0.291 0.000 0.940 439 F CB 2.042 41.202 39.000 0.267 0.000 1.268 439 F HN 0.632 nan 8.300 nan 0.000 0.475 440 R N 1.355 122.057 120.500 0.337 0.000 2.451 440 R HA 0.642 4.983 4.340 0.002 0.000 0.307 440 R C -1.026 175.396 176.300 0.203 0.000 0.965 440 R CA 0.017 56.242 56.100 0.208 0.000 0.865 440 R CB 1.899 32.264 30.300 0.107 0.000 1.174 440 R HN 0.918 nan 8.270 nan 0.000 0.455 441 T N 2.668 117.345 114.554 0.204 0.000 2.626 441 T HA 0.544 4.895 4.350 0.002 0.000 0.299 441 T C -1.464 173.319 174.700 0.139 0.000 1.181 441 T CA -0.515 61.716 62.100 0.219 0.000 1.053 441 T CB 0.772 69.779 68.868 0.233 0.000 1.566 441 T HN 0.469 nan 8.240 nan 0.000 0.486 442 I N -0.083 120.529 120.570 0.070 0.000 2.693 442 I HA 0.705 4.876 4.170 0.002 0.000 0.303 442 I C -0.314 175.715 176.117 -0.147 0.000 1.025 442 I CA -1.114 60.131 61.300 -0.092 0.000 1.086 442 I CB 1.327 39.187 38.000 -0.233 0.000 1.268 442 I HN 0.572 nan 8.210 nan 0.000 0.440 443 K N 5.426 125.706 120.400 -0.201 0.000 2.412 443 K HA 0.329 4.650 4.320 0.002 0.000 0.284 443 K C -2.255 174.133 176.600 -0.354 0.000 1.046 443 K CA -1.338 54.735 56.287 -0.356 0.000 0.999 443 K CB 0.389 32.603 32.500 -0.477 0.000 0.941 443 K HN 0.541 nan 8.250 nan 0.000 0.474 444 P HA 0.104 nan 4.420 nan 0.000 0.274 444 P C -0.347 176.803 177.300 -0.249 0.000 1.237 444 P CA -0.403 62.530 63.100 -0.277 0.000 0.793 444 P CB 1.093 32.651 31.700 -0.236 0.000 0.977 445 G N 1.361 110.066 108.800 -0.158 0.000 2.434 445 G HA2 0.572 4.533 3.960 0.002 0.000 0.330 445 G HA3 0.572 4.533 3.960 0.002 0.000 0.330 445 G C -2.661 172.252 174.900 0.022 0.000 1.155 445 G CA -1.634 43.426 45.100 -0.066 0.000 0.917 445 G HN 0.326 nan 8.290 nan 0.000 0.493 446 P HA 0.301 nan 4.420 nan 0.000 0.272 446 P C -1.352 176.081 177.300 0.222 0.000 1.240 446 P CA -0.042 63.089 63.100 0.052 0.000 0.791 446 P CB 0.491 32.251 31.700 0.100 0.000 0.978 447 Y N -3.161 117.263 120.300 0.207 0.000 2.552 447 Y HA 0.653 5.205 4.550 0.003 0.000 0.337 447 Y C -3.155 172.609 175.900 -0.227 0.000 1.094 447 Y CA -3.299 54.757 58.100 -0.073 0.000 1.028 447 Y CB 0.488 38.839 38.460 -0.182 0.000 1.321 447 Y HN 0.168 nan 8.280 nan 0.000 0.456 448 P HA 0.250 nan 4.420 nan 0.000 0.279 448 P C -1.085 176.153 177.300 -0.103 0.000 1.252 448 P CA 0.134 62.663 63.100 -0.953 0.000 0.811 448 P CB 1.319 32.119 31.700 -1.501 0.000 1.035 449 W N 0.542 121.634 121.300 -0.347 0.000 3.118 449 W HA 0.420 5.081 4.660 0.001 0.000 0.328 449 W C -1.072 175.377 176.519 -0.118 0.000 1.239 449 W CA -1.150 56.126 57.345 -0.115 0.000 1.176 449 W CB 0.499 29.980 29.460 0.035 0.000 1.433 449 W HN 0.196 nan 8.180 nan 0.000 0.562 450 R N 2.703 123.150 120.500 -0.088 0.000 2.893 450 R HA 0.120 4.462 4.340 0.002 0.000 0.243 450 R C -0.214 175.862 176.300 -0.374 0.000 1.481 450 R CA 0.138 56.106 56.100 -0.219 0.000 1.250 450 R CB 0.040 30.294 30.300 -0.078 0.000 1.213 450 R HN 0.498 nan 8.270 nan 0.000 0.609 451 N N 0.809 119.077 118.700 -0.720 0.000 2.833 451 N HA 0.165 4.906 4.740 0.002 0.000 0.168 451 N C 0.537 175.796 175.510 -0.417 0.000 1.383 451 N CA 0.241 52.865 53.050 -0.710 0.000 1.103 451 N CB 0.203 37.853 38.487 -1.395 0.000 1.235 451 N HN 0.350 nan 8.380 nan 0.000 0.437 452 G N -0.349 108.202 108.800 -0.415 0.000 2.588 452 G HA2 0.304 4.265 3.960 0.002 0.000 0.281 452 G HA3 0.304 4.265 3.960 0.002 0.000 0.281 452 G C -1.823 172.943 174.900 -0.222 0.000 1.236 452 G CA -0.699 44.265 45.100 -0.226 0.000 0.969 452 G HN 0.351 nan 8.290 nan 0.000 0.504 453 P HA -0.005 nan 4.420 nan 0.000 0.226 453 P C 0.518 177.769 177.300 -0.081 0.000 1.153 453 P CA 0.973 64.014 63.100 -0.099 0.000 0.777 453 P CB 0.365 32.035 31.700 -0.051 0.000 0.794 454 N N -0.222 118.442 118.700 -0.061 0.000 2.646 454 N HA 0.075 4.816 4.740 0.002 0.000 0.303 454 N C -1.370 174.182 175.510 0.071 0.000 1.921 454 N CA -0.195 52.883 53.050 0.047 0.000 0.872 454 N CB -0.255 38.318 38.487 0.143 0.000 1.327 454 N HN -0.268 nan 8.380 nan 0.000 0.492 455 D N 0.295 120.584 120.400 -0.185 0.000 2.177 455 D HA 0.324 4.966 4.640 0.002 0.000 0.247 455 D C -0.679 175.534 176.300 -0.146 0.000 1.063 455 D CA 0.245 54.149 54.000 -0.159 0.000 0.867 455 D CB 0.664 41.142 40.800 -0.537 0.000 1.168 455 D HN 0.233 nan 8.370 nan 0.000 0.445 456 W N 2.167 123.595 121.300 0.214 0.000 2.781 456 W HA 0.315 4.976 4.660 0.002 0.000 0.333 456 W C 0.197 176.781 176.519 0.108 0.000 1.047 456 W CA -0.896 56.562 57.345 0.188 0.000 1.236 456 W CB 1.135 30.620 29.460 0.042 0.000 1.394 456 W HN -0.099 nan 8.180 nan 0.000 0.466 457 R N 2.799 123.296 120.500 -0.005 0.000 2.490 457 R HA 0.312 4.653 4.340 0.002 0.000 0.280 457 R C -2.257 173.983 176.300 -0.100 0.000 1.077 457 R CA -2.072 53.864 56.100 -0.275 0.000 1.065 457 R CB -0.054 29.808 30.300 -0.730 0.000 1.003 457 R HN 0.110 nan 8.270 nan 0.000 0.470 458 P HA 0.033 nan 4.420 nan 0.000 0.272 458 P C -0.619 176.789 177.300 0.179 0.000 1.230 458 P CA -0.114 63.026 63.100 0.067 0.000 0.788 458 P CB 0.532 32.246 31.700 0.023 0.000 0.949 459 A N 2.634 125.532 122.820 0.129 0.000 2.498 459 A HA 0.354 4.675 4.320 0.002 0.000 0.239 459 A C 0.256 177.999 177.584 0.264 0.000 1.068 459 A CA 0.581 52.661 52.037 0.071 0.000 0.766 459 A CB -0.600 18.371 19.000 -0.048 0.000 1.003 459 A HN 0.816 nan 8.150 nan 0.000 0.497 460 H N -0.691 118.421 119.070 0.070 0.000 3.003 460 H HA 0.572 5.129 4.556 0.002 0.000 0.327 460 H C -1.955 173.232 175.328 -0.235 0.000 1.353 460 H CA -1.016 54.918 56.048 -0.190 0.000 1.142 460 H CB 0.777 30.236 29.762 -0.505 0.000 1.864 460 H HN 0.466 nan 8.280 nan 0.000 0.529 461 I N 2.323 122.730 120.570 -0.272 0.000 2.433 461 I HA 0.204 4.375 4.170 0.002 0.000 0.292 461 I C 0.021 175.912 176.117 -0.376 0.000 1.001 461 I CA -0.737 60.403 61.300 -0.266 0.000 1.119 461 I CB 1.671 39.601 38.000 -0.116 0.000 1.289 461 I HN 0.424 nan 8.210 nan 0.000 0.438 462 H N 5.759 124.501 119.070 -0.547 0.000 2.610 462 H HA 0.366 4.923 4.556 0.002 0.000 0.336 462 H C -1.137 173.700 175.328 -0.819 0.000 1.087 462 H CA 0.191 55.703 56.048 -0.893 0.000 1.405 462 H CB 1.224 29.804 29.762 -1.971 0.000 1.460 462 H HN 0.296 nan 8.280 nan 0.000 0.538 463 F N 0.056 119.736 119.950 -0.450 0.000 2.563 463 F HA 0.452 4.981 4.527 0.003 0.000 0.316 463 F C 0.551 176.362 175.800 0.018 0.000 1.076 463 F CA -0.664 57.225 58.000 -0.185 0.000 0.921 463 F CB 2.447 41.401 39.000 -0.076 0.000 1.209 463 F HN 0.555 nan 8.300 nan 0.000 0.462 464 G N 3.110 112.086 108.800 0.292 0.000 2.683 464 G HA2 0.675 4.636 3.960 0.002 0.000 0.299 464 G HA3 0.675 4.636 3.960 0.002 0.000 0.299 464 G C -1.811 173.219 174.900 0.216 0.000 1.432 464 G CA -0.473 44.792 45.100 0.274 0.000 0.978 464 G HN 0.381 nan 8.290 nan 0.000 0.513 465 I N 1.723 122.402 120.570 0.183 0.000 2.465 465 I HA 0.320 4.491 4.170 0.002 0.000 0.291 465 I C 1.289 177.484 176.117 0.130 0.000 1.014 465 I CA -0.689 60.701 61.300 0.150 0.000 1.093 465 I CB 2.107 40.183 38.000 0.127 0.000 1.267 465 I HN 0.531 nan 8.210 nan 0.000 0.431 466 S N 4.015 119.804 115.700 0.149 0.000 2.336 466 S HA 0.388 4.859 4.470 0.002 0.000 0.216 466 S C 1.158 175.824 174.600 0.110 0.000 1.032 466 S CA 0.480 58.785 58.200 0.176 0.000 0.973 466 S CB -0.785 62.615 63.200 0.333 0.000 0.888 466 S HN 1.501 nan 8.310 nan 0.000 0.455 467 G N 1.923 110.786 108.800 0.106 0.000 2.796 467 G HA2 -0.143 3.818 3.960 0.002 0.000 0.226 467 G HA3 -0.143 3.818 3.960 0.002 0.000 0.226 467 G C -1.934 172.996 174.900 0.049 0.000 1.381 467 G CA -0.243 44.894 45.100 0.063 0.000 0.867 467 G HN 0.388 nan 8.290 nan 0.000 0.552 468 P HA 0.105 nan 4.420 nan 0.000 0.230 468 P C 0.798 178.094 177.300 -0.006 0.000 1.158 468 P CA 1.930 65.067 63.100 0.062 0.000 0.769 468 P CB 0.007 31.817 31.700 0.183 0.000 0.807 469 S N -1.388 114.233 115.700 -0.131 0.000 2.672 469 S HA 0.322 4.794 4.470 0.002 0.000 0.271 469 S C 0.868 175.367 174.600 -0.168 0.000 1.171 469 S CA -0.642 57.456 58.200 -0.170 0.000 0.817 469 S CB 0.172 63.191 63.200 -0.303 0.000 1.150 469 S HN -0.031 nan 8.310 nan 0.000 0.478 470 I N -1.099 119.398 120.570 -0.122 0.000 2.614 470 I HA 0.226 4.397 4.170 0.002 0.000 0.258 470 I C 2.069 178.112 176.117 -0.124 0.000 1.189 470 I CA 1.270 62.521 61.300 -0.081 0.000 1.462 470 I CB -0.570 37.408 38.000 -0.036 0.000 1.092 470 I HN 0.676 nan 8.210 nan 0.000 0.442 471 A N 1.575 124.259 122.820 -0.227 0.000 2.014 471 A HA -0.107 4.215 4.320 0.002 0.000 0.218 471 A C 2.415 179.840 177.584 -0.266 0.000 1.163 471 A CA 1.868 53.755 52.037 -0.248 0.000 0.652 471 A CB -1.052 17.751 19.000 -0.328 0.000 0.808 471 A HN 0.642 nan 8.150 nan 0.000 0.449 472 T N -2.444 111.906 114.554 -0.341 0.000 3.037 472 T HA 0.118 4.469 4.350 0.002 0.000 0.251 472 T C 0.869 175.525 174.700 -0.073 0.000 1.079 472 T CA 0.478 62.455 62.100 -0.206 0.000 1.067 472 T CB -0.416 68.309 68.868 -0.237 0.000 0.948 472 T HN 0.325 nan 8.240 nan 0.000 0.496 473 K N 1.598 121.966 120.400 -0.053 0.000 2.530 473 K HA 0.260 4.582 4.320 0.002 0.000 0.280 473 K C -0.765 175.855 176.600 0.035 0.000 1.004 473 K CA -0.128 56.168 56.287 0.016 0.000 1.071 473 K CB -0.076 32.442 32.500 0.029 0.000 0.876 473 K HN 0.389 nan 8.250 nan 0.000 0.487 474 L N 5.006 126.273 121.223 0.075 0.000 2.466 474 L HA 0.578 4.919 4.340 0.002 0.000 0.258 474 L C -1.642 175.311 176.870 0.137 0.000 0.973 474 L CA -0.566 54.331 54.840 0.095 0.000 0.826 474 L CB 1.740 43.862 42.059 0.104 0.000 1.372 474 L HN 0.777 nan 8.230 nan 0.000 0.409 475 I N 3.262 123.920 120.570 0.146 0.000 2.436 475 I HA 0.568 4.739 4.170 0.002 0.000 0.289 475 I C -0.323 175.889 176.117 0.158 0.000 1.010 475 I CA -0.193 61.220 61.300 0.188 0.000 1.098 475 I CB 2.037 40.174 38.000 0.228 0.000 1.266 475 I HN 0.687 nan 8.210 nan 0.000 0.434 476 T N 4.742 119.384 114.554 0.145 0.000 2.654 476 T HA 0.516 4.867 4.350 0.002 0.000 0.289 476 T C -1.676 172.996 174.700 -0.047 0.000 1.062 476 T CA -0.429 61.716 62.100 0.074 0.000 1.041 476 T CB 1.998 70.931 68.868 0.109 0.000 1.417 476 T HN 0.594 nan 8.240 nan 0.000 0.510 477 Q N 1.058 120.735 119.800 -0.204 0.000 2.315 477 Q HA 0.539 4.880 4.340 0.002 0.000 0.273 477 Q C -1.456 174.059 176.000 -0.808 0.000 1.053 477 Q CA -0.634 54.844 55.803 -0.542 0.000 0.817 477 Q CB 2.957 31.243 28.738 -0.754 0.000 1.326 477 Q HN 0.611 nan 8.270 nan 0.000 0.423 478 L N 2.621 123.248 121.223 -0.993 0.000 2.289 478 L HA 0.527 4.868 4.340 0.002 0.000 0.285 478 L C -1.584 174.568 176.870 -1.196 0.000 1.049 478 L CA -0.490 53.569 54.840 -1.301 0.000 0.804 478 L CB 0.472 41.623 42.059 -1.513 0.000 1.195 478 L HN 0.612 nan 8.230 nan 0.000 0.428 479 Y N 3.551 123.506 120.300 -0.575 0.000 2.528 479 Y HA 0.504 5.055 4.550 0.002 0.000 0.335 479 Y C -0.584 174.980 175.900 -0.560 0.000 1.093 479 Y CA -0.573 57.290 58.100 -0.395 0.000 1.134 479 Y CB 1.427 39.772 38.460 -0.192 0.000 1.253 479 Y HN 0.357 nan 8.280 nan 0.000 0.478 480 F N 0.376 120.301 119.950 -0.041 0.000 2.420 480 F HA 0.260 4.788 4.527 0.002 0.000 0.342 480 F C 0.488 176.298 175.800 0.016 0.000 1.113 480 F CA -1.219 56.696 58.000 -0.142 0.000 1.059 480 F CB 1.093 39.903 39.000 -0.316 0.000 1.128 480 F HN 0.459 nan 8.300 nan 0.000 0.475 481 E N 1.846 122.202 120.200 0.259 0.000 2.652 481 E HA 0.166 4.518 4.350 0.002 0.000 0.255 481 E C 1.241 177.952 176.600 0.185 0.000 0.952 481 E CA 1.178 57.711 56.400 0.221 0.000 0.947 481 E CB 0.174 30.040 29.700 0.276 0.000 0.912 481 E HN 0.944 nan 8.360 nan 0.000 0.489 482 G N 4.108 112.975 108.800 0.113 0.000 2.212 482 G HA2 -0.320 3.641 3.960 0.002 0.000 0.266 482 G HA3 -0.320 3.641 3.960 0.002 0.000 0.266 482 G C 0.126 175.058 174.900 0.052 0.000 0.978 482 G CA 0.237 45.382 45.100 0.074 0.000 0.632 482 G HN 0.754 nan 8.290 nan 0.000 0.537 483 D N 1.574 122.014 120.400 0.067 0.000 2.451 483 D HA 0.205 4.846 4.640 0.002 0.000 0.254 483 D C 0.099 176.398 176.300 -0.001 0.000 1.204 483 D CA -0.911 53.111 54.000 0.037 0.000 0.896 483 D CB 1.125 41.969 40.800 0.074 0.000 1.136 483 D HN 0.249 nan 8.370 nan 0.000 0.499 484 P HA -0.085 nan 4.420 nan 0.000 0.226 484 P C 1.673 178.948 177.300 -0.042 0.000 1.153 484 P CA 0.545 63.626 63.100 -0.031 0.000 0.777 484 P CB 0.303 31.981 31.700 -0.037 0.000 0.794 485 L N -1.155 120.043 121.223 -0.042 0.000 2.313 485 L HA -0.050 4.291 4.340 0.002 0.000 0.214 485 L C 2.554 179.378 176.870 -0.077 0.000 1.119 485 L CA 0.580 55.397 54.840 -0.039 0.000 0.809 485 L CB -0.645 41.406 42.059 -0.013 0.000 0.933 485 L HN -0.130 nan 8.230 nan 0.000 0.449 486 I N 0.744 121.244 120.570 -0.117 0.000 2.091 486 I HA -0.243 3.928 4.170 0.002 0.000 0.239 486 I C -0.384 175.621 176.117 -0.186 0.000 1.061 486 I CA 1.586 62.755 61.300 -0.219 0.000 1.317 486 I CB -1.578 36.287 38.000 -0.224 0.000 1.031 486 I HN 0.240 nan 8.210 nan 0.000 0.401 487 P HA -0.090 nan 4.420 nan 0.000 0.234 487 P C 1.313 178.573 177.300 -0.066 0.000 1.167 487 P CA 1.417 64.463 63.100 -0.089 0.000 0.763 487 P CB -0.091 31.571 31.700 -0.062 0.000 0.835 488 M N -2.433 117.134 119.600 -0.055 0.000 2.414 488 M HA 0.088 4.569 4.480 0.002 0.000 0.251 488 M C 0.754 177.056 176.300 0.004 0.000 1.116 488 M CA -0.036 55.255 55.300 -0.014 0.000 1.056 488 M CB -0.062 32.545 32.600 0.011 0.000 1.388 488 M HN -0.143 nan 8.290 nan 0.000 0.487 489 C N 3.400 122.676 119.300 -0.041 0.000 2.566 489 C HA 0.172 4.634 4.460 0.002 0.000 0.393 489 C C -1.036 173.940 174.990 -0.022 0.000 1.309 489 C CA -1.397 57.605 59.018 -0.025 0.000 1.801 489 C CB 0.358 28.015 27.740 -0.139 0.000 2.493 489 C HN 0.260 nan 8.230 nan 0.000 0.575 490 P HA -0.074 nan 4.420 nan 0.000 0.218 490 P C 1.359 178.664 177.300 0.008 0.000 1.149 490 P CA 1.479 64.631 63.100 0.087 0.000 0.817 490 P CB 0.098 31.910 31.700 0.186 0.000 0.785 491 I N -1.297 119.203 120.570 -0.118 0.000 2.163 491 I HA -0.191 3.980 4.170 0.002 0.000 0.240 491 I C 2.256 178.262 176.117 -0.185 0.000 1.081 491 I CA 1.197 62.314 61.300 -0.305 0.000 1.353 491 I CB -0.884 36.787 38.000 -0.547 0.000 1.054 491 I HN -0.208 nan 8.210 nan 0.000 0.407 492 V N 1.202 120.984 119.914 -0.220 0.000 2.282 492 V HA -0.338 3.783 4.120 0.002 0.000 0.249 492 V C 2.230 178.230 176.094 -0.156 0.000 1.057 492 V CA 2.009 64.161 62.300 -0.248 0.000 1.032 492 V CB -0.734 30.834 31.823 -0.425 0.000 0.645 492 V HN 0.417 nan 8.190 nan 0.000 0.447 493 K N 0.833 121.163 120.400 -0.117 0.000 2.515 493 K HA -0.091 4.230 4.320 0.002 0.000 0.196 493 K C 2.103 178.680 176.600 -0.037 0.000 1.038 493 K CA 1.215 57.459 56.287 -0.071 0.000 0.967 493 K CB -0.303 32.169 32.500 -0.046 0.000 0.780 493 K HN 0.690 nan 8.250 nan 0.000 0.483 494 S N 0.969 116.654 115.700 -0.024 0.000 2.442 494 S HA -0.091 4.381 4.470 0.002 0.000 0.236 494 S C 0.943 175.536 174.600 -0.011 0.000 1.007 494 S CA 0.484 58.698 58.200 0.023 0.000 0.965 494 S CB -0.469 62.771 63.200 0.066 0.000 0.773 494 S HN 0.186 nan 8.310 nan 0.000 0.504 495 I N 2.095 122.626 120.570 -0.065 0.000 2.322 495 I HA 0.273 4.444 4.170 0.002 0.000 0.292 495 I C 1.478 177.522 176.117 -0.122 0.000 1.060 495 I CA -0.279 60.948 61.300 -0.123 0.000 1.309 495 I CB 0.981 38.863 38.000 -0.197 0.000 1.415 495 I HN 0.213 nan 8.210 nan 0.000 0.492 496 A N 5.434 128.195 122.820 -0.098 0.000 1.969 496 A HA -0.168 4.153 4.320 0.002 0.000 0.218 496 A C 1.113 178.640 177.584 -0.095 0.000 1.169 496 A CA 1.032 53.027 52.037 -0.071 0.000 0.635 496 A CB -0.414 18.569 19.000 -0.029 0.000 0.810 496 A HN 0.820 nan 8.150 nan 0.000 0.445 497 N N 0.015 118.617 118.700 -0.163 0.000 2.426 497 N HA 0.252 4.993 4.740 0.002 0.000 0.257 497 N C -1.805 173.571 175.510 -0.223 0.000 1.002 497 N CA -1.942 51.006 53.050 -0.170 0.000 0.942 497 N CB 1.573 39.954 38.487 -0.176 0.000 1.112 497 N HN -0.053 nan 8.380 nan 0.000 0.499 498 P HA -0.191 nan 4.420 nan 0.000 0.216 498 P C 0.482 177.717 177.300 -0.109 0.000 1.150 498 P CA 1.360 64.397 63.100 -0.106 0.000 0.843 498 P CB 0.361 32.029 31.700 -0.054 0.000 0.787 499 E N -0.114 120.040 120.200 -0.078 0.000 2.153 499 E HA -0.103 4.248 4.350 0.002 0.000 0.194 499 E C 2.250 178.791 176.600 -0.099 0.000 0.988 499 E CA 1.449 57.856 56.400 0.012 0.000 0.811 499 E CB -0.818 29.001 29.700 0.198 0.000 0.746 499 E HN 0.206 nan 8.360 nan 0.000 0.466 500 A N 0.106 122.596 122.820 -0.549 0.000 1.968 500 A HA -0.106 4.215 4.320 0.002 0.000 0.217 500 A C 2.357 179.707 177.584 -0.390 0.000 1.169 500 A CA 0.990 52.458 52.037 -0.949 0.000 0.638 500 A CB -0.408 17.529 19.000 -1.771 0.000 0.812 500 A HN 0.149 nan 8.150 nan 0.000 0.446 501 V N 0.148 119.900 119.914 -0.270 0.000 2.407 501 V HA -0.264 3.858 4.120 0.002 0.000 0.248 501 V C 2.635 178.700 176.094 -0.048 0.000 1.055 501 V CA 1.919 64.133 62.300 -0.144 0.000 1.049 501 V CB -0.770 30.966 31.823 -0.145 0.000 0.662 501 V HN 0.526 nan 8.190 nan 0.000 0.455 502 Q N -0.140 119.642 119.800 -0.030 0.000 2.181 502 Q HA -0.238 4.103 4.340 0.002 0.000 0.205 502 Q C 2.240 178.280 176.000 0.067 0.000 0.980 502 Q CA 1.481 57.300 55.803 0.027 0.000 0.862 502 Q CB -0.388 28.372 28.738 0.038 0.000 0.905 502 Q HN 0.689 nan 8.270 nan 0.000 0.429 503 Q N -0.223 119.618 119.800 0.068 0.000 2.364 503 Q HA -0.026 4.316 4.340 0.002 0.000 0.207 503 Q C 1.611 177.701 176.000 0.149 0.000 0.970 503 Q CA 0.518 56.378 55.803 0.095 0.000 0.888 503 Q CB 0.161 28.974 28.738 0.125 0.000 0.951 503 Q HN 0.368 nan 8.270 nan 0.000 0.469 504 L N 0.125 121.451 121.223 0.171 0.000 2.607 504 L HA 0.200 4.541 4.340 0.002 0.000 0.228 504 L C 0.396 177.372 176.870 0.176 0.000 1.123 504 L CA -0.113 54.878 54.840 0.251 0.000 0.890 504 L CB 0.375 42.551 42.059 0.195 0.000 1.103 504 L HN 0.090 nan 8.230 nan 0.000 0.468 505 I N 1.138 121.805 120.570 0.163 0.000 2.297 505 I HA 0.237 4.409 4.170 0.002 0.000 0.291 505 I C 0.711 176.898 176.117 0.118 0.000 1.033 505 I CA -0.359 60.996 61.300 0.092 0.000 1.253 505 I CB 1.201 39.254 38.000 0.088 0.000 1.396 505 I HN -0.029 nan 8.210 nan 0.000 0.476 506 A N 7.954 130.762 122.820 -0.020 0.000 2.440 506 A HA 0.341 4.662 4.320 0.002 0.000 0.251 506 A C 0.016 177.762 177.584 0.270 0.000 1.089 506 A CA -0.306 51.787 52.037 0.095 0.000 0.779 506 A CB 0.244 19.106 19.000 -0.230 0.000 1.022 506 A HN 0.564 nan 8.150 nan 0.000 0.492 507 K N 1.769 122.346 120.400 0.296 0.000 2.138 507 K HA 0.332 4.653 4.320 0.002 0.000 0.263 507 K C -0.558 176.128 176.600 0.143 0.000 0.965 507 K CA -0.807 55.620 56.287 0.232 0.000 0.868 507 K CB 1.848 34.423 32.500 0.126 0.000 1.083 507 K HN 0.621 nan 8.250 nan 0.000 0.443 508 L N 2.268 123.473 121.223 -0.029 0.000 2.499 508 L HA 0.024 4.365 4.340 0.002 0.000 0.273 508 L C -0.207 176.541 176.870 -0.204 0.000 1.195 508 L CA 0.711 55.296 54.840 -0.425 0.000 0.882 508 L CB 0.124 42.020 42.059 -0.272 0.000 1.133 508 L HN 0.473 nan 8.230 nan 0.000 0.483 509 D N 4.996 125.253 120.400 -0.238 0.000 2.404 509 D HA 0.180 4.821 4.640 0.002 0.000 0.267 509 D C 0.800 177.040 176.300 -0.100 0.000 1.194 509 D CA -0.372 53.564 54.000 -0.107 0.000 0.910 509 D CB 0.710 41.481 40.800 -0.049 0.000 1.090 509 D HN 0.496 nan 8.370 nan 0.000 0.511 510 M N 1.206 120.755 119.600 -0.085 0.000 2.279 510 M HA -0.098 4.383 4.480 0.002 0.000 0.264 510 M C 1.259 177.533 176.300 -0.043 0.000 1.062 510 M CA 0.835 56.096 55.300 -0.064 0.000 1.099 510 M CB -0.686 31.884 32.600 -0.050 0.000 1.394 510 M HN 0.393 nan 8.290 nan 0.000 0.426 511 N N 0.373 119.050 118.700 -0.038 0.000 2.309 511 N HA -0.145 4.597 4.740 0.002 0.000 0.182 511 N C 1.074 176.566 175.510 -0.031 0.000 1.018 511 N CA 0.979 54.011 53.050 -0.030 0.000 0.876 511 N CB -0.334 38.137 38.487 -0.027 0.000 0.972 511 N HN 0.380 nan 8.380 nan 0.000 0.434 512 N N 0.305 118.986 118.700 -0.031 0.000 2.236 512 N HA 0.161 4.902 4.740 0.002 0.000 0.196 512 N C -0.293 175.209 175.510 -0.014 0.000 1.114 512 N CA -0.194 52.841 53.050 -0.025 0.000 0.859 512 N CB 0.363 38.837 38.487 -0.022 0.000 0.982 512 N HN 0.139 nan 8.380 nan 0.000 0.493 513 A N 0.254 123.062 122.820 -0.019 0.000 2.425 513 A HA 0.303 4.624 4.320 0.002 0.000 0.242 513 A C -0.088 177.494 177.584 -0.004 0.000 1.077 513 A CA -0.141 51.890 52.037 -0.011 0.000 0.781 513 A CB 0.134 19.120 19.000 -0.024 0.000 1.020 513 A HN 0.234 nan 8.150 nan 0.000 0.494 514 N N 1.788 120.491 118.700 0.005 0.000 2.485 514 N HA 0.382 5.123 4.740 0.002 0.000 0.243 514 N C -2.855 172.657 175.510 0.003 0.000 0.987 514 N CA -1.477 51.577 53.050 0.006 0.000 0.940 514 N CB 0.968 39.464 38.487 0.014 0.000 1.122 514 N HN 0.272 nan 8.380 nan 0.000 0.509 515 P HA -0.020 nan 4.420 nan 0.000 0.263 515 P C 0.466 177.765 177.300 -0.000 0.000 1.175 515 P CA 0.244 63.342 63.100 -0.003 0.000 0.761 515 P CB 0.393 32.090 31.700 -0.004 0.000 0.794 516 M N -0.279 119.321 119.600 -0.001 0.000 2.856 516 M HA -0.247 4.234 4.480 0.002 0.000 0.189 516 M C 0.332 176.634 176.300 0.003 0.000 0.612 516 M CA 1.380 56.680 55.300 0.000 0.000 0.673 516 M CB -2.099 30.501 32.600 0.000 0.000 2.440 516 M HN 0.496 nan 8.290 nan 0.000 0.437 517 D N -0.519 119.885 120.400 0.006 0.000 3.118 517 D HA 0.260 4.901 4.640 0.002 0.000 0.222 517 D C 0.156 176.464 176.300 0.015 0.000 1.470 517 D CA 1.603 55.609 54.000 0.010 0.000 1.347 517 D CB 0.782 41.589 40.800 0.013 0.000 1.221 517 D HN 0.582 nan 8.370 nan 0.000 0.326 518 C N 0.576 119.887 119.300 0.019 0.000 3.285 518 C HA 0.764 5.225 4.460 0.002 0.000 0.325 518 C C -0.026 174.980 174.990 0.027 0.000 1.304 518 C CA -1.316 57.720 59.018 0.029 0.000 1.319 518 C CB 0.249 28.017 27.740 0.047 0.000 1.640 518 C HN 0.321 nan 8.230 nan 0.000 0.477 519 L N 1.776 123.021 121.223 0.036 0.000 2.490 519 L HA 0.751 5.092 4.340 0.002 0.000 0.245 519 L C 0.699 177.595 176.870 0.044 0.000 1.185 519 L CA 0.090 54.939 54.840 0.015 0.000 0.813 519 L CB 0.911 42.971 42.059 0.002 0.000 1.233 519 L HN 1.107 nan 8.230 nan 0.000 0.489 520 A N 0.175 122.979 122.820 -0.027 0.000 2.520 520 A HA 0.698 5.019 4.320 0.002 0.000 0.298 520 A C -1.886 175.613 177.584 -0.142 0.000 1.051 520 A CA -0.358 51.692 52.037 0.022 0.000 0.690 520 A CB 1.066 20.074 19.000 0.014 0.000 1.281 520 A HN 0.471 nan 8.150 nan 0.000 0.402 521 Y N 0.168 120.553 120.300 0.142 0.000 2.485 521 Y HA 0.733 5.284 4.550 0.001 0.000 0.345 521 Y C 0.312 176.292 175.900 0.134 0.000 0.998 521 Y CA -0.489 57.702 58.100 0.153 0.000 1.059 521 Y CB 2.260 40.845 38.460 0.208 0.000 1.234 521 Y HN 0.765 nan 8.280 nan 0.000 0.461 522 R N 2.583 123.241 120.500 0.263 0.000 2.393 522 R HA 0.533 4.874 4.340 0.002 0.000 0.315 522 R C -2.326 174.143 176.300 0.282 0.000 0.952 522 R CA -0.580 55.638 56.100 0.197 0.000 0.842 522 R CB 0.456 30.822 30.300 0.111 0.000 1.163 522 R HN 0.537 nan 8.270 nan 0.000 0.450 523 F N 4.425 124.419 119.950 0.072 0.000 2.716 523 F HA 0.428 4.955 4.527 0.001 0.000 0.354 523 F C -1.232 174.616 175.800 0.081 0.000 1.168 523 F CA -1.027 56.992 58.000 0.031 0.000 1.045 523 F CB 1.159 40.129 39.000 -0.050 0.000 1.311 523 F HN 0.538 nan 8.300 nan 0.000 0.477 524 D N 6.223 126.431 120.400 -0.320 0.000 2.225 524 D HA 0.477 5.118 4.640 0.002 0.000 0.249 524 D C -0.200 175.780 176.300 -0.534 0.000 1.052 524 D CA 0.164 53.999 54.000 -0.274 0.000 0.909 524 D CB 2.302 43.022 40.800 -0.134 0.000 1.186 524 D HN 0.413 nan 8.370 nan 0.000 0.431 525 I N 1.095 121.462 120.570 -0.338 0.000 2.465 525 I HA 0.231 4.402 4.170 0.002 0.000 0.291 525 I C -0.503 175.527 176.117 -0.144 0.000 1.014 525 I CA -0.989 60.122 61.300 -0.315 0.000 1.093 525 I CB 2.146 40.005 38.000 -0.234 0.000 1.267 525 I HN -0.096 nan 8.210 nan 0.000 0.431 526 V N 7.010 126.859 119.914 -0.109 0.000 2.347 526 V HA 0.434 4.555 4.120 0.002 0.000 0.280 526 V C 0.194 176.285 176.094 -0.005 0.000 1.021 526 V CA -0.470 61.799 62.300 -0.051 0.000 0.847 526 V CB 1.318 33.107 31.823 -0.056 0.000 0.990 526 V HN 0.494 nan 8.190 nan 0.000 0.444 527 L N 3.995 125.226 121.223 0.014 0.000 2.400 527 L HA 0.605 4.946 4.340 0.002 0.000 0.264 527 L C 0.731 177.636 176.870 0.059 0.000 1.061 527 L CA -1.039 53.830 54.840 0.047 0.000 0.799 527 L CB 1.038 43.129 42.059 0.053 0.000 1.240 527 L HN 0.524 nan 8.230 nan 0.000 0.461 528 R N 0.329 120.879 120.500 0.084 0.000 2.583 528 R HA 0.083 4.424 4.340 0.002 0.000 0.274 528 R C 0.266 176.682 176.300 0.192 0.000 0.998 528 R CA 0.002 56.172 56.100 0.118 0.000 1.081 528 R CB 0.058 30.449 30.300 0.152 0.000 0.940 528 R HN 0.801 nan 8.270 nan 0.000 0.413 529 G N 1.793 110.638 108.800 0.075 0.000 2.380 529 G HA2 -0.028 3.933 3.960 0.002 0.000 0.242 529 G HA3 -0.028 3.933 3.960 0.002 0.000 0.242 529 G C -0.604 174.475 174.900 0.298 0.000 1.298 529 G CA -0.311 44.843 45.100 0.090 0.000 0.878 529 G HN 0.553 nan 8.290 nan 0.000 0.542 530 Q N 0.839 120.817 119.800 0.297 0.000 2.307 530 Q HA 0.523 4.864 4.340 0.002 0.000 0.262 530 Q C 0.207 176.125 176.000 -0.136 0.000 0.961 530 Q CA -0.850 54.868 55.803 -0.141 0.000 0.882 530 Q CB 0.968 29.655 28.738 -0.084 0.000 1.264 530 Q HN 0.773 nan 8.270 nan 0.000 0.446 531 R N 0.187 120.514 120.500 -0.288 0.000 2.867 531 R HA 0.768 5.110 4.340 0.002 0.000 0.268 531 R C -1.142 174.970 176.300 -0.314 0.000 1.014 531 R CA -0.903 55.018 56.100 -0.298 0.000 0.946 531 R CB 0.700 30.859 30.300 -0.235 0.000 1.208 531 R HN 0.346 nan 8.270 nan 0.000 0.477 532 K N 0.470 120.702 120.400 -0.281 0.000 2.185 532 K HA 0.292 4.613 4.320 0.002 0.000 0.271 532 K C 0.252 176.671 176.600 -0.302 0.000 1.013 532 K CA -0.104 56.040 56.287 -0.239 0.000 0.943 532 K CB 0.410 32.803 32.500 -0.178 0.000 0.998 532 K HN 0.780 nan 8.250 nan 0.000 0.468 533 T N -0.209 114.205 114.554 -0.233 0.000 2.898 533 T HA 0.480 4.831 4.350 0.002 0.000 0.301 533 T C 0.070 174.664 174.700 -0.175 0.000 1.049 533 T CA 0.152 62.117 62.100 -0.224 0.000 1.095 533 T CB 0.114 68.915 68.868 -0.112 0.000 0.976 533 T HN 1.091 nan 8.240 nan 0.000 0.539 534 H N -1.040 117.997 119.070 -0.056 0.000 2.996 534 H HA 0.438 4.995 4.556 0.002 0.000 0.368 534 H C -0.346 174.986 175.328 0.007 0.000 1.185 534 H CA -2.620 53.346 56.048 -0.136 0.000 1.160 534 H CB -0.308 29.380 29.762 -0.123 0.000 1.820 534 H HN 0.563 nan 8.280 nan 0.000 0.547 535 F N -0.858 119.172 119.950 0.134 0.000 3.021 535 F HA -0.273 4.255 4.527 0.002 0.000 0.256 535 F C 0.824 176.664 175.800 0.067 0.000 0.976 535 F CA 1.332 59.364 58.000 0.054 0.000 0.861 535 F CB -1.571 37.420 39.000 -0.014 0.000 0.778 535 F HN 0.712 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.468 56.400 0.114 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440