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 3pcf_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 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.150 122.669 122.820 -0.002 0.000 2.366 302 A HA 0.606 4.927 4.320 0.002 0.000 0.250 302 A C 0.097 177.686 177.584 0.008 0.000 1.099 302 A CA 0.903 52.942 52.037 0.004 0.000 0.794 302 A CB -0.378 18.623 19.000 0.002 0.000 1.056 302 A HN 0.969 nan 8.150 nan 0.000 0.499 303 Q N -0.125 119.683 119.800 0.014 0.000 2.315 303 Q HA 0.488 4.829 4.340 0.002 0.000 0.273 303 Q C -0.962 175.050 176.000 0.020 0.000 1.053 303 Q CA -0.123 55.688 55.803 0.012 0.000 0.817 303 Q CB 1.183 29.923 28.738 0.004 0.000 1.326 303 Q HN 0.925 nan 8.270 nan 0.000 0.423 304 D N 1.029 121.439 120.400 0.018 0.000 2.489 304 D HA 0.127 4.768 4.640 0.002 0.000 0.237 304 D C 0.473 176.771 176.300 -0.002 0.000 1.212 304 D CA 0.719 54.732 54.000 0.021 0.000 1.058 304 D CB 0.066 40.878 40.800 0.021 0.000 1.098 304 D HN 0.636 nan 8.370 nan 0.000 0.509 305 N N 0.221 118.914 118.700 -0.012 0.000 2.210 305 N HA 0.101 4.842 4.740 0.002 0.000 0.203 305 N C -0.459 174.993 175.510 -0.096 0.000 1.175 305 N CA -0.480 52.541 53.050 -0.048 0.000 0.894 305 N CB 0.835 39.297 38.487 -0.042 0.000 1.041 305 N HN -0.004 nan 8.380 nan 0.000 0.506 306 S N -0.036 115.597 115.700 -0.111 0.000 2.600 306 S HA 0.596 5.067 4.470 0.002 0.000 0.300 306 S C -0.855 173.584 174.600 -0.269 0.000 1.087 306 S CA -0.842 57.196 58.200 -0.269 0.000 0.965 306 S CB 1.807 64.744 63.200 -0.439 0.000 1.089 306 S HN 0.039 nan 8.310 nan 0.000 0.496 307 R N 0.917 121.179 120.500 -0.397 0.000 2.599 307 R HA 0.563 4.904 4.340 0.002 0.000 0.295 307 R C -1.664 174.387 176.300 -0.415 0.000 0.963 307 R CA -0.566 55.393 56.100 -0.236 0.000 0.883 307 R CB 0.802 31.009 30.300 -0.154 0.000 1.171 307 R HN 0.521 nan 8.270 nan 0.000 0.450 308 F N 0.706 120.674 119.950 0.030 0.000 2.458 308 F HA 0.337 4.865 4.527 0.001 0.000 0.336 308 F C 0.699 176.526 175.800 0.045 0.000 1.114 308 F CA -1.129 56.901 58.000 0.050 0.000 0.987 308 F CB 1.274 40.300 39.000 0.043 0.000 1.130 308 F HN 0.013 nan 8.300 nan 0.000 0.458 309 V N 4.815 124.846 119.914 0.194 0.000 2.720 309 V HA -0.111 4.010 4.120 0.002 0.000 0.307 309 V C 0.671 176.829 176.094 0.107 0.000 1.071 309 V CA -0.169 62.193 62.300 0.104 0.000 1.199 309 V CB -0.286 31.544 31.823 0.011 0.000 0.900 309 V HN 0.354 nan 8.190 nan 0.000 0.494 310 I N 5.233 125.852 120.570 0.081 0.000 2.752 310 I HA 0.053 4.224 4.170 0.002 0.000 0.289 310 I C 1.112 177.273 176.117 0.072 0.000 1.197 310 I CA 0.473 61.818 61.300 0.075 0.000 1.432 310 I CB -0.475 37.561 38.000 0.061 0.000 1.359 310 I HN 0.650 nan 8.210 nan 0.000 0.571 311 R N 3.607 124.158 120.500 0.085 0.000 2.623 311 R HA -0.025 4.316 4.340 0.002 0.000 0.271 311 R C 0.010 176.396 176.300 0.144 0.000 1.043 311 R CA -0.112 56.063 56.100 0.125 0.000 1.083 311 R CB 0.296 30.650 30.300 0.090 0.000 0.974 311 R HN 0.480 nan 8.270 nan 0.000 0.436 312 D N 2.785 123.308 120.400 0.205 0.000 2.441 312 D HA 0.063 4.704 4.640 0.002 0.000 0.221 312 D C 0.335 176.827 176.300 0.320 0.000 1.156 312 D CA -0.117 54.000 54.000 0.195 0.000 0.896 312 D CB 0.596 41.469 40.800 0.122 0.000 1.028 312 D HN 0.374 nan 8.370 nan 0.000 0.509 313 R N 2.393 123.028 120.500 0.226 0.000 2.323 313 R HA 0.099 4.440 4.340 0.002 0.000 0.198 313 R C 0.868 177.280 176.300 0.187 0.000 0.988 313 R CA 0.175 56.401 56.100 0.211 0.000 1.041 313 R CB 0.308 30.684 30.300 0.128 0.000 0.926 313 R HN 0.319 nan 8.270 nan 0.000 0.476 314 N N -0.611 118.204 118.700 0.192 0.000 2.282 314 N HA -0.081 4.660 4.740 0.002 0.000 0.185 314 N C 0.790 176.419 175.510 0.198 0.000 1.099 314 N CA 0.322 53.467 53.050 0.157 0.000 0.878 314 N CB 0.271 38.833 38.487 0.124 0.000 0.993 314 N HN 0.386 nan 8.380 nan 0.000 0.481 315 W N 1.895 123.206 121.300 0.019 0.000 2.539 315 W HA 0.022 4.682 4.660 -0.000 0.000 0.299 315 W C 0.537 176.995 176.519 -0.102 0.000 1.165 315 W CA 0.728 58.035 57.345 -0.064 0.000 1.400 315 W CB -0.230 29.159 29.460 -0.119 0.000 1.123 315 W HN -0.017 nan 8.180 nan 0.000 0.533 316 H N 1.449 120.594 119.070 0.126 0.000 2.745 316 H HA 0.080 4.638 4.556 0.002 0.000 0.373 316 H C -1.753 173.568 175.328 -0.012 0.000 1.226 316 H CA -0.606 55.457 56.048 0.026 0.000 1.435 316 H CB -0.067 29.752 29.762 0.095 0.000 1.461 316 H HN -0.106 nan 8.280 nan 0.000 0.616 317 P HA 0.026 nan 4.420 nan 0.000 0.272 317 P C 0.062 177.421 177.300 0.098 0.000 1.223 317 P CA -0.338 62.804 63.100 0.069 0.000 0.784 317 P CB 1.133 32.878 31.700 0.074 0.000 0.923 318 K N 1.020 121.464 120.400 0.074 0.000 2.102 318 K HA 0.327 4.648 4.320 0.002 0.000 0.244 318 K C 1.494 178.134 176.600 0.067 0.000 1.021 318 K CA -0.397 55.931 56.287 0.068 0.000 0.913 318 K CB 0.249 32.781 32.500 0.054 0.000 1.062 318 K HN 0.430 nan 8.250 nan 0.000 0.485 319 A N 0.890 123.741 122.820 0.051 0.000 1.854 319 A HA -0.086 4.235 4.320 0.002 0.000 0.214 319 A C 0.780 178.385 177.584 0.034 0.000 1.192 319 A CA 0.995 53.056 52.037 0.041 0.000 0.611 319 A CB -0.215 18.800 19.000 0.025 0.000 0.832 319 A HN 0.407 nan 8.150 nan 0.000 0.442 320 L N 2.075 123.316 121.223 0.029 0.000 2.282 320 L HA 0.440 4.781 4.340 0.002 0.000 0.287 320 L C -0.160 176.733 176.870 0.039 0.000 1.075 320 L CA 0.640 55.493 54.840 0.021 0.000 0.839 320 L CB 0.579 42.646 42.059 0.013 0.000 1.219 320 L HN 0.255 nan 8.230 nan 0.000 0.434 321 T N 2.727 117.314 114.554 0.054 0.000 3.141 321 T HA 0.407 4.758 4.350 0.002 0.000 0.377 321 T C -2.008 172.747 174.700 0.091 0.000 1.258 321 T CA -1.521 60.630 62.100 0.084 0.000 1.263 321 T CB 0.927 69.873 68.868 0.130 0.000 1.066 321 T HN 0.366 nan 8.240 nan 0.000 0.546 322 P HA -0.118 nan 4.420 nan 0.000 0.217 322 P C 1.071 178.408 177.300 0.063 0.000 1.148 322 P CA 1.055 64.179 63.100 0.040 0.000 0.834 322 P CB 0.151 31.863 31.700 0.019 0.000 0.783 323 D N -2.185 118.266 120.400 0.084 0.000 2.218 323 D HA -0.154 4.487 4.640 0.002 0.000 0.204 323 D C 0.524 176.929 176.300 0.175 0.000 0.976 323 D CA 0.932 54.986 54.000 0.089 0.000 0.853 323 D CB -0.557 40.285 40.800 0.070 0.000 0.939 323 D HN 0.221 nan 8.370 nan 0.000 0.481 324 Y N 2.496 122.833 120.300 0.061 0.000 2.595 324 Y HA 0.156 4.707 4.550 0.002 0.000 0.347 324 Y C 1.112 177.059 175.900 0.079 0.000 1.025 324 Y CA -1.073 57.103 58.100 0.128 0.000 1.295 324 Y CB -0.172 38.380 38.460 0.153 0.000 1.147 324 Y HN -0.248 nan 8.280 nan 0.000 0.515 325 K N 1.747 122.227 120.400 0.133 0.000 2.034 325 K HA -0.204 4.117 4.320 0.002 0.000 0.214 325 K C 1.645 178.173 176.600 -0.120 0.000 1.051 325 K CA 2.380 58.659 56.287 -0.013 0.000 0.931 325 K CB -0.117 32.370 32.500 -0.022 0.000 0.715 325 K HN 0.552 nan 8.250 nan 0.000 0.446 326 T N 0.740 115.162 114.554 -0.219 0.000 2.897 326 T HA -0.134 4.217 4.350 0.002 0.000 0.271 326 T C 1.987 176.481 174.700 -0.343 0.000 1.084 326 T CA 1.593 63.528 62.100 -0.274 0.000 1.123 326 T CB -0.242 68.497 68.868 -0.215 0.000 0.865 326 T HN 0.423 nan 8.240 nan 0.000 0.496 327 S N 0.757 116.176 115.700 -0.468 0.000 2.461 327 S HA 0.039 4.510 4.470 0.002 0.000 0.228 327 S C 1.968 176.490 174.600 -0.131 0.000 1.005 327 S CA 0.242 58.270 58.200 -0.287 0.000 0.942 327 S CB -0.628 62.428 63.200 -0.240 0.000 0.776 327 S HN 0.505 nan 8.310 nan 0.000 0.514 328 I N 2.183 122.687 120.570 -0.110 0.000 2.099 328 I HA -0.139 4.032 4.170 0.002 0.000 0.239 328 I C 2.915 179.001 176.117 -0.050 0.000 1.066 328 I CA 1.561 62.826 61.300 -0.058 0.000 1.324 328 I CB -0.506 37.468 38.000 -0.043 0.000 1.037 328 I HN 0.463 nan 8.210 nan 0.000 0.401 329 A N 0.158 122.943 122.820 -0.058 0.000 2.208 329 A HA 0.070 4.391 4.320 0.002 0.000 0.209 329 A C 1.730 179.288 177.584 -0.044 0.000 1.161 329 A CA 0.382 52.393 52.037 -0.043 0.000 0.782 329 A CB -0.287 18.691 19.000 -0.038 0.000 0.816 329 A HN 0.362 nan 8.150 nan 0.000 0.477 330 R N 0.478 120.942 120.500 -0.060 0.000 2.633 330 R HA 0.179 4.520 4.340 0.002 0.000 0.348 330 R C -0.547 175.731 176.300 -0.037 0.000 1.100 330 R CA 0.402 56.472 56.100 -0.049 0.000 1.068 330 R CB 0.375 30.639 30.300 -0.060 0.000 1.351 330 R HN 0.450 nan 8.270 nan 0.000 0.575 331 S N 0.057 115.740 115.700 -0.030 0.000 2.521 331 S HA 0.602 5.073 4.470 0.002 0.000 0.295 331 S C -2.629 171.966 174.600 -0.008 0.000 1.098 331 S CA -1.755 56.436 58.200 -0.015 0.000 0.999 331 S CB 2.247 65.439 63.200 -0.013 0.000 1.034 331 S HN -0.141 nan 8.310 nan 0.000 0.483 332 P HA 0.387 nan 4.420 nan 0.000 0.269 332 P C 0.290 177.591 177.300 0.002 0.000 1.215 332 P CA -0.625 62.475 63.100 0.000 0.000 0.780 332 P CB 0.499 32.202 31.700 0.004 0.000 0.898 333 R N -0.141 120.360 120.500 0.002 0.000 2.307 333 R HA 0.162 4.503 4.340 0.002 0.000 0.200 333 R C 0.440 176.743 176.300 0.006 0.000 0.893 333 R CA 0.385 56.487 56.100 0.003 0.000 1.042 333 R CB 0.189 30.490 30.300 0.001 0.000 1.059 333 R HN 0.557 nan 8.270 nan 0.000 0.530 334 Q N 0.264 120.068 119.800 0.006 0.000 2.221 334 Q HA 0.486 4.827 4.340 0.002 0.000 0.242 334 Q C -0.336 175.670 176.000 0.010 0.000 0.940 334 Q CA -0.483 55.325 55.803 0.008 0.000 0.896 334 Q CB 1.377 30.119 28.738 0.007 0.000 1.226 334 Q HN 0.048 nan 8.270 nan 0.000 0.463 335 A N 1.669 124.496 122.820 0.012 0.000 2.407 335 A HA 0.307 4.628 4.320 0.002 0.000 0.248 335 A C 0.159 177.751 177.584 0.014 0.000 1.082 335 A CA -0.382 51.664 52.037 0.015 0.000 0.785 335 A CB 0.022 19.031 19.000 0.016 0.000 1.020 335 A HN 0.661 nan 8.150 nan 0.000 0.489 336 L N 1.611 122.844 121.223 0.016 0.000 2.483 336 L HA 0.122 4.463 4.340 0.002 0.000 0.275 336 L C -0.092 176.788 176.870 0.016 0.000 1.220 336 L CA -0.276 54.573 54.840 0.015 0.000 0.833 336 L CB 0.383 42.452 42.059 0.016 0.000 1.102 336 L HN 0.401 nan 8.230 nan 0.000 0.490 337 V N 2.154 122.077 119.914 0.014 0.000 2.364 337 V HA 0.119 4.240 4.120 0.002 0.000 0.272 337 V C 0.306 176.410 176.094 0.017 0.000 1.036 337 V CA -0.288 62.022 62.300 0.015 0.000 0.880 337 V CB 1.320 33.151 31.823 0.013 0.000 0.991 337 V HN 0.786 nan 8.190 nan 0.000 0.460 338 S N 6.937 122.649 115.700 0.020 0.000 2.528 338 S HA 0.586 5.057 4.470 0.002 0.000 0.277 338 S C -0.103 174.511 174.600 0.023 0.000 1.297 338 S CA -0.270 57.944 58.200 0.024 0.000 1.052 338 S CB 0.367 63.583 63.200 0.027 0.000 0.917 338 S HN 0.701 nan 8.310 nan 0.000 0.492 339 I N 0.827 121.412 120.570 0.025 0.000 2.730 339 I HA 0.665 4.836 4.170 0.002 0.000 0.298 339 I C -2.525 173.611 176.117 0.032 0.000 1.089 339 I CA -2.611 58.705 61.300 0.026 0.000 1.041 339 I CB 1.855 39.868 38.000 0.022 0.000 1.235 339 I HN 0.358 nan 8.210 nan 0.000 0.423 340 P HA 0.184 nan 4.420 nan 0.000 0.272 340 P C -1.091 176.235 177.300 0.044 0.000 1.223 340 P CA -0.131 62.993 63.100 0.039 0.000 0.784 340 P CB 0.798 32.519 31.700 0.035 0.000 0.923 341 Q N 0.681 120.514 119.800 0.055 0.000 2.332 341 Q HA 0.356 4.697 4.340 0.002 0.000 0.263 341 Q C 0.500 176.534 176.000 0.057 0.000 0.979 341 Q CA 0.002 55.847 55.803 0.070 0.000 0.885 341 Q CB 0.728 29.531 28.738 0.109 0.000 1.218 341 Q HN 0.636 nan 8.270 nan 0.000 0.405 342 S N 1.130 116.862 115.700 0.054 0.000 2.740 342 S HA 0.372 4.843 4.470 0.002 0.000 0.300 342 S C 0.620 175.250 174.600 0.050 0.000 1.147 342 S CA -0.902 57.323 58.200 0.042 0.000 0.871 342 S CB 0.607 63.825 63.200 0.031 0.000 1.173 342 S HN 0.767 nan 8.310 nan 0.000 0.510 343 I N 1.316 121.909 120.570 0.039 0.000 2.315 343 I HA -0.173 3.998 4.170 0.002 0.000 0.251 343 I C 2.132 178.270 176.117 0.035 0.000 1.125 343 I CA 1.661 62.985 61.300 0.039 0.000 1.392 343 I CB -0.368 37.647 38.000 0.025 0.000 1.065 343 I HN 0.750 nan 8.210 nan 0.000 0.424 344 S N 0.459 116.175 115.700 0.027 0.000 2.368 344 S HA -0.206 4.265 4.470 0.002 0.000 0.225 344 S C 1.686 176.296 174.600 0.017 0.000 1.030 344 S CA 1.851 60.062 58.200 0.018 0.000 0.999 344 S CB -0.168 63.041 63.200 0.015 0.000 0.844 344 S HN 0.535 nan 8.310 nan 0.000 0.459 345 E N 0.139 120.355 120.200 0.027 0.000 2.216 345 E HA 0.023 4.374 4.350 0.002 0.000 0.192 345 E C 2.058 178.671 176.600 0.022 0.000 0.973 345 E CA 1.068 57.478 56.400 0.016 0.000 0.851 345 E CB -0.291 29.426 29.700 0.027 0.000 0.804 345 E HN 0.604 nan 8.360 nan 0.000 0.477 346 T N -1.514 113.103 114.554 0.105 0.000 3.169 346 T HA 0.091 4.442 4.350 0.002 0.000 0.250 346 T C 0.693 175.516 174.700 0.206 0.000 1.111 346 T CA 0.234 62.492 62.100 0.264 0.000 1.010 346 T CB -0.493 68.578 68.868 0.338 0.000 0.984 346 T HN 0.131 nan 8.240 nan 0.000 0.537 347 T N -2.298 112.301 114.554 0.075 0.000 2.926 347 T HA 0.822 5.173 4.350 0.002 0.000 0.289 347 T C -0.048 174.648 174.700 -0.006 0.000 1.054 347 T CA -0.480 61.649 62.100 0.048 0.000 1.015 347 T CB 1.967 70.853 68.868 0.030 0.000 1.167 347 T HN 0.553 nan 8.240 nan 0.000 0.526 348 G N 0.371 109.160 108.800 -0.019 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 -3.166 171.671 174.900 -0.103 0.000 1.427 348 G CA -1.057 44.016 45.100 -0.045 0.000 0.792 348 G HN 0.793 nan 8.290 nan 0.000 0.498 349 P HA 0.235 nan 4.420 nan 0.000 0.272 349 P C -1.020 175.955 177.300 -0.541 0.000 1.223 349 P CA -0.438 62.386 63.100 -0.461 0.000 0.784 349 P CB 1.020 32.243 31.700 -0.795 0.000 0.923 350 N N 1.638 120.016 118.700 -0.536 0.000 2.479 350 N HA 0.174 4.915 4.740 0.002 0.000 0.261 350 N C -0.599 174.680 175.510 -0.385 0.000 0.979 350 N CA -0.424 52.433 53.050 -0.322 0.000 0.930 350 N CB 0.371 38.770 38.487 -0.147 0.000 1.172 350 N HN 0.145 nan 8.380 nan 0.000 0.499 351 F N 1.491 121.464 119.950 0.038 0.000 2.664 351 F HA 0.208 4.736 4.527 0.001 0.000 0.301 351 F C 2.127 177.967 175.800 0.066 0.000 1.126 351 F CA -0.288 57.751 58.000 0.063 0.000 1.373 351 F CB 0.141 39.219 39.000 0.130 0.000 1.042 351 F HN 0.408 nan 8.300 nan 0.000 0.535 352 S N -0.520 115.198 115.700 0.031 0.000 2.387 352 S HA -0.250 4.221 4.470 0.002 0.000 0.230 352 S C 1.301 175.793 174.600 -0.180 0.000 1.035 352 S CA 1.624 59.750 58.200 -0.124 0.000 1.014 352 S CB -0.474 62.473 63.200 -0.422 0.000 0.836 352 S HN 0.593 nan 8.310 nan 0.000 0.466 353 H N -0.805 118.335 119.070 0.117 0.000 2.520 353 H HA 0.354 4.911 4.556 0.002 0.000 0.284 353 H C -0.112 175.216 175.328 -0.001 0.000 1.037 353 H CA -0.656 55.428 56.048 0.060 0.000 1.168 353 H CB 0.184 29.961 29.762 0.025 0.000 1.497 353 H HN 0.148 nan 8.280 nan 0.000 0.547 354 L N 1.432 122.663 121.223 0.013 0.000 2.426 354 L HA 0.258 4.599 4.340 0.002 0.000 0.271 354 L C 0.920 177.534 176.870 -0.425 0.000 1.169 354 L CA 0.012 54.693 54.840 -0.265 0.000 0.836 354 L CB 0.693 42.466 42.059 -0.477 0.000 1.112 354 L HN 0.182 nan 8.230 nan 0.000 0.465 355 G N 4.769 113.377 108.800 -0.321 0.000 2.807 355 G HA2 0.305 4.266 3.960 0.002 0.000 0.316 355 G HA3 0.305 4.266 3.960 0.002 0.000 0.316 355 G C -0.598 174.171 174.900 -0.218 0.000 0.900 355 G CA -0.380 44.614 45.100 -0.176 0.000 1.499 355 G HN 0.411 nan 8.290 nan 0.000 0.484 356 F N 1.596 121.565 119.950 0.032 0.000 2.443 356 F HA 0.435 4.963 4.527 0.002 0.000 0.353 356 F C 1.371 177.178 175.800 0.011 0.000 1.101 356 F CA -0.227 57.788 58.000 0.025 0.000 1.226 356 F CB 1.164 40.174 39.000 0.017 0.000 1.140 356 F HN 0.441 nan 8.300 nan 0.000 0.557 357 G N 0.926 109.843 108.800 0.195 0.000 2.606 357 G HA2 0.378 4.339 3.960 0.002 0.000 0.252 357 G HA3 0.378 4.339 3.960 0.002 0.000 0.252 357 G C 0.791 175.731 174.900 0.067 0.000 1.206 357 G CA -0.180 44.976 45.100 0.094 0.000 0.861 357 G HN 0.904 nan 8.290 nan 0.000 0.561 358 A N -0.148 122.618 122.820 -0.090 0.000 1.972 358 A HA -0.045 4.276 4.320 0.002 0.000 0.219 358 A C 1.448 178.872 177.584 -0.267 0.000 1.169 358 A CA 1.241 53.121 52.037 -0.262 0.000 0.635 358 A CB -0.299 18.384 19.000 -0.528 0.000 0.810 358 A HN 0.634 nan 8.150 nan 0.000 0.446 359 H N -0.850 118.340 119.070 0.201 0.000 2.467 359 H HA 0.171 4.728 4.556 0.002 0.000 0.275 359 H C 0.066 175.519 175.328 0.209 0.000 1.131 359 H CA -0.292 55.861 56.048 0.175 0.000 0.989 359 H CB 0.060 29.869 29.762 0.078 0.000 1.696 359 H HN 0.386 nan 8.280 nan 0.000 0.574 360 D N 0.256 120.882 120.400 0.377 0.000 2.178 360 D HA -0.131 4.510 4.640 0.002 0.000 0.201 360 D C 1.855 178.392 176.300 0.394 0.000 0.980 360 D CA 1.256 55.458 54.000 0.337 0.000 0.842 360 D CB -0.013 40.989 40.800 0.337 0.000 0.948 360 D HN 0.769 nan 8.370 nan 0.000 0.472 361 H N -2.407 116.789 119.070 0.210 0.000 2.551 361 H HA 0.215 4.772 4.556 0.001 0.000 0.271 361 H C -0.129 175.396 175.328 0.328 0.000 0.984 361 H CA -0.277 55.941 56.048 0.283 0.000 1.164 361 H CB 0.341 30.075 29.762 -0.047 0.000 1.437 361 H HN -0.203 nan 8.280 nan 0.000 0.550 362 D N 1.199 121.456 120.400 -0.239 0.000 2.477 362 D HA 0.076 4.717 4.640 0.002 0.000 0.239 362 D C 0.466 176.782 176.300 0.026 0.000 1.102 362 D CA -0.548 53.356 54.000 -0.159 0.000 0.901 362 D CB 1.014 41.660 40.800 -0.258 0.000 1.026 362 D HN 0.227 nan 8.370 nan 0.000 0.515 363 L N 3.267 124.544 121.223 0.089 0.000 2.549 363 L HA -0.065 4.276 4.340 0.002 0.000 0.229 363 L C 2.009 178.960 176.870 0.134 0.000 1.158 363 L CA 0.541 55.429 54.840 0.079 0.000 0.842 363 L CB -0.264 41.845 42.059 0.083 0.000 0.952 363 L HN 0.420 nan 8.230 nan 0.000 0.452 364 L N -1.384 119.906 121.223 0.111 0.000 2.179 364 L HA -0.073 4.268 4.340 0.002 0.000 0.208 364 L C 1.917 178.822 176.870 0.058 0.000 1.096 364 L CA 1.684 56.586 54.840 0.103 0.000 0.779 364 L CB -0.267 41.829 42.059 0.062 0.000 0.922 364 L HN 0.211 nan 8.230 nan 0.000 0.443 365 L N -1.218 120.003 121.223 -0.004 0.000 2.642 365 L HA 0.147 4.488 4.340 0.002 0.000 0.233 365 L C 1.669 178.547 176.870 0.015 0.000 1.077 365 L CA 0.171 54.974 54.840 -0.062 0.000 0.879 365 L CB -0.409 41.460 42.059 -0.317 0.000 1.151 365 L HN 0.268 nan 8.230 nan 0.000 0.495 366 N N 0.652 119.399 118.700 0.078 0.000 2.512 366 N HA -0.138 4.603 4.740 0.002 0.000 0.183 366 N C 0.450 176.035 175.510 0.125 0.000 1.073 366 N CA 0.433 53.557 53.050 0.122 0.000 0.911 366 N CB -0.159 38.414 38.487 0.144 0.000 0.964 366 N HN 0.224 nan 8.380 nan 0.000 0.447 372 L N 1.548 122.803 121.223 0.052 0.000 2.325 372 L HA 0.625 4.966 4.340 0.002 0.000 0.279 372 L C -1.857 175.051 176.870 0.063 0.000 1.054 372 L CA -1.890 52.984 54.840 0.056 0.000 0.804 372 L CB 1.336 43.414 42.059 0.031 0.000 1.200 372 L HN 0.300 nan 8.230 nan 0.000 0.436 373 P HA 0.216 nan 4.420 nan 0.000 0.272 373 P C -0.649 176.641 177.300 -0.017 0.000 1.223 373 P CA -0.065 63.072 63.100 0.061 0.000 0.784 373 P CB 0.474 32.243 31.700 0.115 0.000 0.923 374 I N 1.058 121.592 120.570 -0.061 0.000 2.396 374 I HA 0.636 4.807 4.170 0.002 0.000 0.292 374 I C 1.045 177.080 176.117 -0.136 0.000 0.999 374 I CA 0.656 61.910 61.300 -0.077 0.000 1.310 374 I CB 0.763 38.727 38.000 -0.061 0.000 1.404 374 I HN 0.601 nan 8.210 nan 0.000 0.496 375 G N 4.152 112.885 108.800 -0.112 0.000 2.351 375 G HA2 -0.001 3.960 3.960 0.002 0.000 0.353 375 G HA3 -0.001 3.960 3.960 0.002 0.000 0.353 375 G C -1.385 173.454 174.900 -0.101 0.000 1.358 375 G CA -1.029 43.988 45.100 -0.139 0.000 0.995 375 G HN 0.539 nan 8.290 nan 0.000 0.611 376 E N 0.768 120.904 120.200 -0.107 0.000 2.220 376 E HA 0.303 4.654 4.350 0.002 0.000 0.272 376 E C 0.482 177.058 176.600 -0.040 0.000 1.099 376 E CA -0.092 56.268 56.400 -0.066 0.000 0.907 376 E CB 0.614 30.269 29.700 -0.074 0.000 1.022 376 E HN 0.392 nan 8.360 nan 0.000 0.428 377 R N 3.541 124.037 120.500 -0.008 0.000 2.421 377 R HA 0.269 4.610 4.340 0.002 0.000 0.305 377 R C 0.265 176.602 176.300 0.062 0.000 1.039 377 R CA 0.211 56.326 56.100 0.025 0.000 1.003 377 R CB -0.077 30.239 30.300 0.025 0.000 0.959 377 R HN 0.546 nan 8.270 nan 0.000 0.427 378 I N -0.879 119.751 120.570 0.100 0.000 2.894 378 I HA 0.524 4.695 4.170 0.002 0.000 0.302 378 I C -0.916 175.319 176.117 0.196 0.000 1.188 378 I CA -1.247 60.156 61.300 0.171 0.000 1.014 378 I CB 2.104 40.262 38.000 0.263 0.000 1.242 378 I HN 0.413 nan 8.210 nan 0.000 0.430 379 I N 4.239 124.940 120.570 0.218 0.000 2.377 379 I HA 0.467 4.638 4.170 0.002 0.000 0.293 379 I C -0.756 175.544 176.117 0.305 0.000 0.987 379 I CA -1.040 60.394 61.300 0.223 0.000 1.185 379 I CB 2.078 40.166 38.000 0.147 0.000 1.341 379 I HN 0.322 nan 8.210 nan 0.000 0.455 380 V N 6.134 126.269 119.914 0.367 0.000 2.378 380 V HA 0.770 4.891 4.120 0.002 0.000 0.288 380 V C 0.026 176.353 176.094 0.388 0.000 1.016 380 V CA -0.308 62.258 62.300 0.444 0.000 0.840 380 V CB 1.185 33.332 31.823 0.539 0.000 0.994 380 V HN 0.841 nan 8.190 nan 0.000 0.431 381 A N 3.614 126.540 122.820 0.177 0.000 2.527 381 A HA 1.082 5.403 4.320 0.002 0.000 0.293 381 A C -0.036 177.389 177.584 -0.266 0.000 1.117 381 A CA -0.067 51.845 52.037 -0.208 0.000 0.723 381 A CB 2.266 21.195 19.000 -0.118 0.000 1.313 381 A HN 1.435 nan 8.150 nan 0.000 0.411 382 G N -0.347 108.073 108.800 -0.632 0.000 2.341 382 G HA2 0.543 4.504 3.960 0.002 0.000 0.299 382 G HA3 0.543 4.504 3.960 0.002 0.000 0.299 382 G C -1.626 173.175 174.900 -0.165 0.000 1.274 382 G CA -0.691 44.287 45.100 -0.202 0.000 0.853 382 G HN 0.757 nan 8.290 nan 0.000 0.493 383 R N -0.863 119.613 120.500 -0.039 0.000 2.744 383 R HA 0.662 5.003 4.340 0.002 0.000 0.279 383 R C -1.263 175.017 176.300 -0.033 0.000 0.977 383 R CA -0.614 55.366 56.100 -0.200 0.000 0.906 383 R CB 2.407 32.439 30.300 -0.447 0.000 1.197 383 R HN 0.394 nan 8.270 nan 0.000 0.463 384 V N 4.890 124.791 119.914 -0.022 0.000 2.370 384 V HA 0.412 4.533 4.120 0.002 0.000 0.279 384 V C 0.119 176.185 176.094 -0.046 0.000 1.029 384 V CA -0.482 61.815 62.300 -0.004 0.000 0.870 384 V CB 1.174 33.027 31.823 0.050 0.000 0.984 384 V HN 0.590 nan 8.190 nan 0.000 0.451 385 V N 1.700 121.590 119.914 -0.040 0.000 3.158 385 V HA 0.862 4.983 4.120 0.002 0.000 0.311 385 V C -0.890 175.207 176.094 0.006 0.000 1.181 385 V CA -0.821 61.464 62.300 -0.025 0.000 1.054 385 V CB 2.368 34.165 31.823 -0.044 0.000 1.085 385 V HN 0.786 nan 8.190 nan 0.000 0.446 386 D N 0.165 120.585 120.400 0.033 0.000 2.440 386 D HA 0.315 4.956 4.640 0.002 0.000 0.258 386 D C 0.703 176.998 176.300 -0.009 0.000 1.092 386 D CA -0.450 53.583 54.000 0.055 0.000 1.016 386 D CB 1.452 42.335 40.800 0.138 0.000 1.141 386 D HN 0.641 nan 8.370 nan 0.000 0.552 387 Q N -0.975 118.772 119.800 -0.088 0.000 2.297 387 Q HA -0.162 4.179 4.340 0.002 0.000 0.208 387 Q C 0.928 176.751 176.000 -0.295 0.000 0.981 387 Q CA 1.297 56.959 55.803 -0.234 0.000 0.876 387 Q CB -0.335 28.212 28.738 -0.319 0.000 0.921 387 Q HN 0.520 nan 8.270 nan 0.000 0.446 388 Y N -0.653 119.637 120.300 -0.016 0.000 2.546 388 Y HA 0.149 4.700 4.550 0.002 0.000 0.287 388 Y C 1.623 177.511 175.900 -0.020 0.000 1.158 388 Y CA 0.649 58.737 58.100 -0.019 0.000 1.307 388 Y CB 0.449 38.898 38.460 -0.018 0.000 1.036 388 Y HN 0.198 nan 8.280 nan 0.000 0.532 389 G N 0.542 109.388 108.800 0.077 0.000 2.132 389 G HA2 -0.298 3.663 3.960 0.002 0.000 0.234 389 G HA3 -0.298 3.663 3.960 0.002 0.000 0.234 389 G C 0.221 175.147 174.900 0.043 0.000 0.989 389 G CA 0.013 45.136 45.100 0.037 0.000 0.676 389 G HN 0.316 nan 8.290 nan 0.000 0.522 390 K N 1.035 121.479 120.400 0.074 0.000 2.234 390 K HA 0.497 4.818 4.320 0.002 0.000 0.282 390 K C -2.228 174.388 176.600 0.025 0.000 1.039 390 K CA -1.970 54.348 56.287 0.051 0.000 0.928 390 K CB 1.144 33.689 32.500 0.074 0.000 1.039 390 K HN 0.025 nan 8.250 nan 0.000 0.470 391 P HA -0.039 nan 4.420 nan 0.000 0.269 391 P C -1.080 176.222 177.300 0.002 0.000 1.215 391 P CA -0.350 62.731 63.100 -0.031 0.000 0.780 391 P CB 0.634 32.306 31.700 -0.046 0.000 0.898 392 V N 4.139 124.052 119.914 -0.001 0.000 2.250 392 V HA 0.266 4.387 4.120 0.002 0.000 0.268 392 V C -1.944 174.170 176.094 0.033 0.000 1.043 392 V CA -1.725 60.595 62.300 0.034 0.000 0.814 392 V CB 0.877 32.732 31.823 0.053 0.000 1.072 392 V HN 0.570 nan 8.190 nan 0.000 0.451 393 P HA 0.237 nan 4.420 nan 0.000 0.277 393 P C -0.111 177.216 177.300 0.046 0.000 1.240 393 P CA -0.156 62.965 63.100 0.035 0.000 0.798 393 P CB 0.522 32.240 31.700 0.030 0.000 0.979 394 N N -2.069 116.657 118.700 0.044 0.000 2.714 394 N HA -0.158 4.583 4.740 0.002 0.000 0.252 394 N C -0.258 175.308 175.510 0.093 0.000 1.014 394 N CA 0.924 54.005 53.050 0.052 0.000 0.735 394 N CB -1.662 36.845 38.487 0.034 0.000 0.924 394 N HN 0.463 nan 8.380 nan 0.000 0.540 395 T N 0.077 114.692 114.554 0.102 0.000 2.918 395 T HA 0.572 4.923 4.350 0.002 0.000 0.286 395 T C -0.539 174.251 174.700 0.150 0.000 1.026 395 T CA -0.757 61.431 62.100 0.148 0.000 1.031 395 T CB 1.059 69.999 68.868 0.120 0.000 1.046 395 T HN 0.210 nan 8.240 nan 0.000 0.479 396 L N 5.207 126.551 121.223 0.202 0.000 2.290 396 L HA 0.603 4.944 4.340 0.002 0.000 0.284 396 L C -1.058 175.864 176.870 0.087 0.000 1.078 396 L CA -0.015 54.899 54.840 0.123 0.000 0.815 396 L CB 0.691 42.745 42.059 -0.008 0.000 1.162 396 L HN 0.368 nan 8.230 nan 0.000 0.435 397 V N 5.230 125.197 119.914 0.089 0.000 2.407 397 V HA 0.496 4.617 4.120 0.002 0.000 0.291 397 V C -0.249 175.945 176.094 0.167 0.000 1.018 397 V CA -0.702 61.668 62.300 0.116 0.000 0.842 397 V CB 1.331 33.195 31.823 0.068 0.000 0.996 397 V HN 0.762 nan 8.190 nan 0.000 0.426 398 E N 4.773 125.014 120.200 0.068 0.000 2.227 398 E HA 0.854 5.205 4.350 0.002 0.000 0.268 398 E C -0.767 175.709 176.600 -0.206 0.000 0.907 398 E CA -0.853 55.562 56.400 0.024 0.000 0.786 398 E CB 2.425 32.178 29.700 0.088 0.000 1.191 398 E HN 0.747 nan 8.360 nan 0.000 0.411 399 M N 0.368 119.779 119.600 -0.315 0.000 2.520 399 M HA 0.719 5.200 4.480 0.002 0.000 0.283 399 M C -1.927 174.309 176.300 -0.107 0.000 1.237 399 M CA -0.754 54.195 55.300 -0.584 0.000 0.885 399 M CB 1.232 32.963 32.600 -1.448 0.000 1.727 399 M HN 0.568 nan 8.290 nan 0.000 0.468 400 W N 0.732 121.900 121.300 -0.220 0.000 3.213 400 W HA 0.848 5.510 4.660 0.002 0.000 0.318 400 W C -1.844 174.733 176.519 0.098 0.000 1.248 400 W CA -0.408 56.901 57.345 -0.060 0.000 1.187 400 W CB 0.907 30.352 29.460 -0.025 0.000 1.403 400 W HN 1.192 nan 8.180 nan 0.000 0.556 401 Q N 1.718 121.646 119.800 0.213 0.000 2.782 401 Q HA 0.772 5.113 4.340 0.002 0.000 0.308 401 Q C -1.324 174.691 176.000 0.024 0.000 0.883 401 Q CA -1.173 54.692 55.803 0.103 0.000 0.755 401 Q CB 1.428 30.147 28.738 -0.032 0.000 1.454 401 Q HN 0.952 nan 8.270 nan 0.000 0.452 402 A N 1.022 123.538 122.820 -0.506 0.000 2.240 402 A HA 0.553 4.874 4.320 0.002 0.000 0.292 402 A C -0.110 177.351 177.584 -0.204 0.000 1.121 402 A CA -0.019 51.609 52.037 -0.681 0.000 0.851 402 A CB 0.048 18.399 19.000 -1.083 0.000 1.167 402 A HN 0.828 nan 8.150 nan 0.000 0.503 403 N N -0.828 117.738 118.700 -0.224 0.000 2.374 403 N HA 0.378 5.119 4.740 0.002 0.000 0.284 403 N C 0.949 176.229 175.510 -0.383 0.000 1.280 403 N CA 0.264 53.036 53.050 -0.464 0.000 0.963 403 N CB 0.006 38.319 38.487 -0.292 0.000 1.141 403 N HN 0.605 nan 8.380 nan 0.000 0.565 404 A N -1.076 121.504 122.820 -0.401 0.000 1.978 404 A HA 0.022 4.343 4.320 0.002 0.000 0.220 404 A C 1.882 179.385 177.584 -0.135 0.000 1.170 404 A CA 1.833 53.715 52.037 -0.259 0.000 0.636 404 A CB -1.533 17.326 19.000 -0.235 0.000 0.810 404 A HN 0.820 nan 8.150 nan 0.000 0.448 405 G N -2.281 106.466 108.800 -0.088 0.000 2.985 405 G HA2 0.362 4.323 3.960 0.002 0.000 0.209 405 G HA3 0.362 4.323 3.960 0.002 0.000 0.209 405 G C 1.119 176.115 174.900 0.160 0.000 1.165 405 G CA 0.543 45.654 45.100 0.018 0.000 0.776 405 G HN 1.660 nan 8.290 nan 0.000 0.541 406 G N -0.628 108.224 108.800 0.088 0.000 2.141 406 G HA2 -0.244 3.717 3.960 0.002 0.000 0.231 406 G HA3 -0.244 3.717 3.960 0.002 0.000 0.231 406 G C 0.337 175.281 174.900 0.073 0.000 0.984 406 G CA 0.187 45.397 45.100 0.184 0.000 0.660 406 G HN 0.675 nan 8.290 nan 0.000 0.525 407 R N 0.164 120.674 120.500 0.018 0.000 2.265 407 R HA 0.656 4.997 4.340 0.002 0.000 0.319 407 R C -0.532 175.723 176.300 -0.075 0.000 1.006 407 R CA -0.775 55.342 56.100 0.028 0.000 0.880 407 R CB 0.066 30.392 30.300 0.043 0.000 1.077 407 R HN 0.180 nan 8.270 nan 0.000 0.454 408 Y N 2.426 122.711 120.300 -0.026 0.000 2.334 408 Y HA 0.352 4.902 4.550 0.001 0.000 0.328 408 Y C 0.830 176.754 175.900 0.040 0.000 1.130 408 Y CA -0.529 57.572 58.100 0.003 0.000 1.163 408 Y CB 1.338 39.773 38.460 -0.041 0.000 1.207 408 Y HN 0.398 nan 8.280 nan 0.000 0.471 409 R N 3.760 124.383 120.500 0.206 0.000 3.268 409 R HA 0.103 4.444 4.340 0.002 0.000 0.217 409 R C -1.305 175.082 176.300 0.145 0.000 1.568 409 R CA 0.158 56.318 56.100 0.099 0.000 1.322 409 R CB -0.615 29.660 30.300 -0.042 0.000 1.280 409 R HN 0.645 nan 8.270 nan 0.000 0.667 410 H N 1.455 120.553 119.070 0.047 0.000 3.026 410 H HA 0.127 4.684 4.556 0.002 0.000 0.352 410 H C -0.039 175.293 175.328 0.007 0.000 1.090 410 H CA -0.730 55.320 56.048 0.005 0.000 1.268 410 H CB 1.348 31.088 29.762 -0.038 0.000 1.816 410 H HN 0.271 nan 8.280 nan 0.000 0.518 411 K N 2.281 122.851 120.400 0.284 0.000 2.077 411 K HA -0.221 4.100 4.320 0.002 0.000 0.213 411 K C 1.176 177.908 176.600 0.220 0.000 1.051 411 K CA 2.370 58.777 56.287 0.200 0.000 0.929 411 K CB 0.001 32.557 32.500 0.094 0.000 0.715 411 K HN 0.567 nan 8.250 nan 0.000 0.451 412 N N 0.586 119.477 118.700 0.318 0.000 2.515 412 N HA -0.086 4.655 4.740 0.002 0.000 0.185 412 N C -0.122 175.379 175.510 -0.015 0.000 1.109 412 N CA -0.112 52.964 53.050 0.043 0.000 0.903 412 N CB 0.099 38.530 38.487 -0.093 0.000 0.969 412 N HN 0.130 nan 8.380 nan 0.000 0.450 413 D N 0.972 121.389 120.400 0.028 0.000 2.352 413 D HA 0.088 4.729 4.640 0.002 0.000 0.245 413 D C 0.466 176.822 176.300 0.093 0.000 1.224 413 D CA -0.121 53.910 54.000 0.051 0.000 0.879 413 D CB 0.490 41.352 40.800 0.103 0.000 1.057 413 D HN -0.136 nan 8.370 nan 0.000 0.491 414 R N 2.896 123.454 120.500 0.096 0.000 2.359 414 R HA 0.027 4.368 4.340 0.002 0.000 0.231 414 R C -0.169 176.225 176.300 0.156 0.000 0.913 414 R CA -0.482 55.679 56.100 0.103 0.000 1.075 414 R CB -0.855 29.492 30.300 0.078 0.000 1.087 414 R HN 0.472 nan 8.270 nan 0.000 0.515 415 Y N 2.177 122.499 120.300 0.038 0.000 2.702 415 Y HA -0.134 4.418 4.550 0.002 0.000 0.336 415 Y C 1.705 177.631 175.900 0.043 0.000 1.235 415 Y CA -0.245 57.882 58.100 0.046 0.000 1.492 415 Y CB 0.742 39.239 38.460 0.062 0.000 1.308 415 Y HN 0.035 nan 8.280 nan 0.000 0.589 416 L N 3.886 124.933 121.223 -0.294 0.000 2.291 416 L HA 0.186 4.527 4.340 0.002 0.000 0.214 416 L C 0.800 177.393 176.870 -0.462 0.000 1.120 416 L CA 0.992 55.638 54.840 -0.323 0.000 0.799 416 L CB -1.016 40.937 42.059 -0.177 0.000 0.925 416 L HN 0.687 nan 8.230 nan 0.000 0.446 417 A N 2.455 124.735 122.820 -0.901 0.000 2.511 417 A HA 0.374 4.695 4.320 0.002 0.000 0.242 417 A C -2.097 175.359 177.584 -0.214 0.000 1.069 417 A CA -0.939 50.814 52.037 -0.473 0.000 0.763 417 A CB -0.717 18.036 19.000 -0.411 0.000 1.001 417 A HN 0.319 nan 8.150 nan 0.000 0.498 418 P HA 0.247 nan 4.420 nan 0.000 0.272 418 P C -0.341 176.933 177.300 -0.042 0.000 1.230 418 P CA -0.158 62.901 63.100 -0.068 0.000 0.788 418 P CB 0.548 32.217 31.700 -0.052 0.000 0.949 419 L N 1.084 122.297 121.223 -0.017 0.000 2.456 419 L HA 0.273 4.614 4.340 0.002 0.000 0.257 419 L C 0.950 177.816 176.870 -0.006 0.000 1.162 419 L CA -0.086 54.751 54.840 -0.006 0.000 0.808 419 L CB 0.226 42.290 42.059 0.008 0.000 1.136 419 L HN 0.362 nan 8.230 nan 0.000 0.466 420 D N 1.962 122.360 120.400 -0.003 0.000 2.381 420 D HA 0.220 4.861 4.640 0.002 0.000 0.235 420 D C -1.801 174.524 176.300 0.041 0.000 1.068 420 D CA -2.122 51.886 54.000 0.014 0.000 0.832 420 D CB 1.807 42.604 40.800 -0.005 0.000 1.101 420 D HN 0.137 nan 8.370 nan 0.000 0.515 421 P HA -0.083 nan 4.420 nan 0.000 0.226 421 P C -0.029 177.447 177.300 0.292 0.000 1.146 421 P CA 0.909 64.112 63.100 0.171 0.000 0.773 421 P CB 0.259 32.035 31.700 0.126 0.000 0.772 422 N N -2.199 116.641 118.700 0.233 0.000 2.204 422 N HA 0.172 4.913 4.740 0.002 0.000 0.219 422 N C -0.658 175.051 175.510 0.332 0.000 1.151 422 N CA -0.311 52.936 53.050 0.328 0.000 0.867 422 N CB 0.175 38.779 38.487 0.196 0.000 1.043 422 N HN 0.039 nan 8.380 nan 0.000 0.516 423 F N -0.442 119.414 119.950 -0.157 0.000 2.547 423 F HA 0.591 5.119 4.527 0.002 0.000 0.316 423 F C 0.855 176.112 175.800 -0.904 0.000 1.121 423 F CA -0.871 56.937 58.000 -0.320 0.000 0.911 423 F CB 1.508 40.395 39.000 -0.188 0.000 1.179 423 F HN -0.096 nan 8.300 nan 0.000 0.443 424 G N 1.767 109.802 108.800 -1.275 0.000 2.692 424 G HA2 0.376 4.337 3.960 0.002 0.000 0.209 424 G HA3 0.376 4.337 3.960 0.002 0.000 0.209 424 G C 0.924 175.321 174.900 -0.838 0.000 1.166 424 G CA 0.235 44.746 45.100 -0.982 0.000 0.844 424 G HN 1.744 nan 8.290 nan 0.000 0.596 425 G N -1.302 106.798 108.800 -1.167 0.000 2.131 425 G HA2 -0.046 3.915 3.960 0.002 0.000 0.201 425 G HA3 -0.046 3.915 3.960 0.002 0.000 0.201 425 G C -0.262 174.526 174.900 -0.187 0.000 1.000 425 G CA 0.038 44.705 45.100 -0.722 0.000 0.680 425 G HN 0.984 nan 8.290 nan 0.000 0.514 426 V N -0.270 119.543 119.914 -0.169 0.000 2.656 426 V HA 0.953 5.074 4.120 0.002 0.000 0.307 426 V C 0.626 176.704 176.094 -0.026 0.000 1.051 426 V CA 0.158 62.439 62.300 -0.031 0.000 0.893 426 V CB 1.842 33.666 31.823 0.002 0.000 0.999 426 V HN 1.138 nan 8.190 nan 0.000 0.426 427 G N 3.724 112.502 108.800 -0.037 0.000 2.695 427 G HA2 0.889 4.849 3.960 0.002 0.000 0.290 427 G HA3 0.889 4.849 3.960 0.002 0.000 0.290 427 G C -1.423 173.584 174.900 0.178 0.000 1.410 427 G CA -0.939 44.219 45.100 0.097 0.000 0.844 427 G HN 0.889 nan 8.290 nan 0.000 0.478 428 R N -2.100 118.691 120.500 0.485 0.000 2.663 428 R HA 0.747 5.088 4.340 0.002 0.000 0.267 428 R C -1.615 174.895 176.300 0.350 0.000 1.038 428 R CA -0.870 55.490 56.100 0.434 0.000 0.886 428 R CB 1.346 31.824 30.300 0.297 0.000 1.249 428 R HN 1.110 nan 8.270 nan 0.000 0.463 429 C N 2.324 121.691 119.300 0.113 0.000 3.090 429 C HA 0.601 5.062 4.460 0.002 0.000 0.347 429 C C -1.617 173.215 174.990 -0.265 0.000 1.147 429 C CA -0.726 58.138 59.018 -0.258 0.000 1.305 429 C CB 1.602 29.043 27.740 -0.498 0.000 1.692 429 C HN 0.909 nan 8.230 nan 0.000 0.506 430 L N 5.344 126.284 121.223 -0.470 0.000 2.275 430 L HA 0.631 4.972 4.340 0.002 0.000 0.288 430 L C 1.045 177.841 176.870 -0.124 0.000 1.046 430 L CA 0.653 55.336 54.840 -0.262 0.000 0.805 430 L CB 1.770 43.603 42.059 -0.377 0.000 1.193 430 L HN 0.957 nan 8.230 nan 0.000 0.426 431 T N 0.479 115.028 114.554 -0.008 0.000 2.932 431 T HA 0.234 4.585 4.350 0.002 0.000 0.312 431 T C 0.112 174.826 174.700 0.024 0.000 1.071 431 T CA -0.516 61.613 62.100 0.049 0.000 1.128 431 T CB 0.374 69.292 68.868 0.083 0.000 0.984 431 T HN 0.689 nan 8.240 nan 0.000 0.549 432 D N 0.841 121.273 120.400 0.054 0.000 2.440 432 D HA 0.173 4.814 4.640 0.002 0.000 0.269 432 D C 1.619 177.953 176.300 0.057 0.000 1.249 432 D CA -0.215 53.816 54.000 0.051 0.000 1.055 432 D CB 0.037 40.882 40.800 0.075 0.000 1.104 432 D HN 0.542 nan 8.370 nan 0.000 0.561 433 S N -1.571 114.164 115.700 0.058 0.000 2.474 433 S HA -0.147 4.324 4.470 0.002 0.000 0.235 433 S C 0.852 175.490 174.600 0.062 0.000 0.997 433 S CA 0.843 59.074 58.200 0.051 0.000 0.949 433 S CB -0.284 62.941 63.200 0.042 0.000 0.766 433 S HN 0.468 nan 8.310 nan 0.000 0.517 434 D N 0.807 121.273 120.400 0.110 0.000 2.349 434 D HA 0.259 4.900 4.640 0.002 0.000 0.214 434 D C 1.302 177.551 176.300 -0.085 0.000 1.063 434 D CA 0.730 54.798 54.000 0.114 0.000 0.847 434 D CB 0.487 41.489 40.800 0.336 0.000 0.933 434 D HN 0.602 nan 8.370 nan 0.000 0.513 435 G N 0.866 109.625 108.800 -0.069 0.000 2.132 435 G HA2 -0.276 3.685 3.960 0.002 0.000 0.234 435 G HA3 -0.276 3.685 3.960 0.002 0.000 0.234 435 G C -0.164 174.605 174.900 -0.218 0.000 0.989 435 G CA -0.294 44.722 45.100 -0.140 0.000 0.676 435 G HN 0.250 nan 8.290 nan 0.000 0.522 436 Y N -0.013 120.314 120.300 0.046 0.000 2.310 436 Y HA 0.619 5.169 4.550 0.001 0.000 0.326 436 Y C 0.649 176.581 175.900 0.054 0.000 1.151 436 Y CA -0.326 57.781 58.100 0.012 0.000 1.195 436 Y CB 0.828 39.258 38.460 -0.051 0.000 1.210 436 Y HN 0.451 nan 8.280 nan 0.000 0.483 437 Y N -0.933 119.449 120.300 0.137 0.000 2.638 437 Y HA 0.860 5.411 4.550 0.001 0.000 0.339 437 Y C -0.979 174.921 175.900 0.000 0.000 1.084 437 Y CA -1.468 56.628 58.100 -0.006 0.000 1.068 437 Y CB 1.810 40.271 38.460 0.003 0.000 1.294 437 Y HN 0.513 nan 8.280 nan 0.000 0.480 438 S N 0.758 116.407 115.700 -0.086 0.000 2.558 438 S HA 0.740 5.211 4.470 0.002 0.000 0.277 438 S C -2.010 172.483 174.600 -0.179 0.000 1.143 438 S CA -0.819 57.333 58.200 -0.079 0.000 0.865 438 S CB 0.813 63.985 63.200 -0.046 0.000 1.102 438 S HN 0.679 nan 8.310 nan 0.000 0.454 439 F N 0.822 120.964 119.950 0.321 0.000 2.593 439 F HA 0.756 5.283 4.527 0.001 0.000 0.320 439 F C 0.411 176.310 175.800 0.165 0.000 1.060 439 F CA -0.787 57.358 58.000 0.243 0.000 0.940 439 F CB 2.017 41.154 39.000 0.228 0.000 1.268 439 F HN 0.709 nan 8.300 nan 0.000 0.475 440 R N 1.274 121.952 120.500 0.297 0.000 2.502 440 R HA 0.644 4.985 4.340 0.002 0.000 0.300 440 R C -1.206 175.207 176.300 0.188 0.000 0.984 440 R CA 0.019 56.228 56.100 0.182 0.000 0.882 440 R CB 1.939 32.289 30.300 0.083 0.000 1.180 440 R HN 0.911 nan 8.270 nan 0.000 0.444 441 T N 2.784 117.454 114.554 0.193 0.000 2.626 441 T HA 0.537 4.888 4.350 0.002 0.000 0.299 441 T C -1.541 173.236 174.700 0.128 0.000 1.181 441 T CA -0.493 61.733 62.100 0.209 0.000 1.053 441 T CB 0.757 69.758 68.868 0.222 0.000 1.566 441 T HN 0.470 nan 8.240 nan 0.000 0.486 442 I N -0.087 120.522 120.570 0.064 0.000 2.646 442 I HA 0.674 4.845 4.170 0.002 0.000 0.299 442 I C -0.248 175.780 176.117 -0.149 0.000 1.036 442 I CA -1.176 60.068 61.300 -0.093 0.000 1.074 442 I CB 1.201 39.067 38.000 -0.223 0.000 1.258 442 I HN 0.593 nan 8.210 nan 0.000 0.430 443 K N 5.357 125.635 120.400 -0.203 0.000 2.436 443 K HA 0.283 4.604 4.320 0.002 0.000 0.282 443 K C -2.245 174.147 176.600 -0.347 0.000 1.044 443 K CA -1.298 54.767 56.287 -0.370 0.000 1.028 443 K CB 0.330 32.533 32.500 -0.496 0.000 0.919 443 K HN 0.541 nan 8.250 nan 0.000 0.474 444 P HA 0.092 nan 4.420 nan 0.000 0.274 444 P C -0.325 176.848 177.300 -0.211 0.000 1.231 444 P CA -0.397 62.552 63.100 -0.252 0.000 0.790 444 P CB 1.024 32.604 31.700 -0.201 0.000 0.951 445 G N 1.575 110.300 108.800 -0.126 0.000 2.437 445 G HA2 0.534 4.495 3.960 0.002 0.000 0.319 445 G HA3 0.534 4.495 3.960 0.002 0.000 0.319 445 G C -2.566 172.397 174.900 0.104 0.000 1.158 445 G CA -1.597 43.491 45.100 -0.021 0.000 0.899 445 G HN 0.348 nan 8.290 nan 0.000 0.502 446 P HA 0.258 nan 4.420 nan 0.000 0.273 446 P C -1.393 176.096 177.300 0.315 0.000 1.250 446 P CA 0.070 63.263 63.100 0.155 0.000 0.793 446 P CB 0.540 32.332 31.700 0.153 0.000 1.011 447 Y N -3.331 117.121 120.300 0.254 0.000 2.521 447 Y HA 0.589 5.140 4.550 0.002 0.000 0.332 447 Y C -3.161 172.609 175.900 -0.217 0.000 1.121 447 Y CA -3.195 54.886 58.100 -0.032 0.000 1.037 447 Y CB 0.460 38.844 38.460 -0.126 0.000 1.330 447 Y HN 0.170 nan 8.280 nan 0.000 0.452 448 P HA 0.207 nan 4.420 nan 0.000 0.274 448 P C -1.032 176.184 177.300 -0.140 0.000 1.231 448 P CA 0.258 62.780 63.100 -0.964 0.000 0.790 448 P CB 1.129 31.963 31.700 -1.443 0.000 0.951 449 W N 0.733 121.808 121.300 -0.375 0.000 3.137 449 W HA 0.398 5.058 4.660 0.001 0.000 0.324 449 W C -0.987 175.454 176.519 -0.131 0.000 1.253 449 W CA -1.103 56.162 57.345 -0.132 0.000 1.183 449 W CB 0.470 29.927 29.460 -0.004 0.000 1.424 449 W HN 0.147 nan 8.180 nan 0.000 0.566 450 R N 3.117 123.561 120.500 -0.094 0.000 2.612 450 R HA 0.066 4.407 4.340 0.002 0.000 0.273 450 R C -0.201 175.854 176.300 -0.408 0.000 1.376 450 R CA 0.197 56.159 56.100 -0.231 0.000 1.171 450 R CB -0.051 30.197 30.300 -0.086 0.000 1.151 450 R HN 0.576 nan 8.270 nan 0.000 0.560 451 N N 0.697 118.945 118.700 -0.753 0.000 2.833 451 N HA 0.149 4.890 4.740 0.002 0.000 0.168 451 N C 0.553 175.807 175.510 -0.427 0.000 1.383 451 N CA 0.342 52.927 53.050 -0.775 0.000 1.103 451 N CB 0.146 37.733 38.487 -1.499 0.000 1.235 451 N HN 0.366 nan 8.380 nan 0.000 0.437 452 G N -0.346 108.202 108.800 -0.420 0.000 2.588 452 G HA2 0.317 4.278 3.960 0.002 0.000 0.281 452 G HA3 0.317 4.278 3.960 0.002 0.000 0.281 452 G C -1.803 172.960 174.900 -0.229 0.000 1.236 452 G CA -0.727 44.235 45.100 -0.230 0.000 0.969 452 G HN 0.339 nan 8.290 nan 0.000 0.504 453 P HA -0.022 nan 4.420 nan 0.000 0.223 453 P C 0.574 177.821 177.300 -0.089 0.000 1.151 453 P CA 1.032 64.069 63.100 -0.104 0.000 0.787 453 P CB 0.359 32.026 31.700 -0.054 0.000 0.788 454 N N -0.367 118.293 118.700 -0.066 0.000 2.646 454 N HA 0.076 4.817 4.740 0.002 0.000 0.303 454 N C -1.334 174.222 175.510 0.077 0.000 1.921 454 N CA -0.184 52.891 53.050 0.043 0.000 0.872 454 N CB -0.231 38.342 38.487 0.143 0.000 1.327 454 N HN -0.251 nan 8.380 nan 0.000 0.492 455 D N 0.163 120.457 120.400 -0.177 0.000 2.210 455 D HA 0.352 4.993 4.640 0.002 0.000 0.249 455 D C -0.626 175.578 176.300 -0.159 0.000 1.062 455 D CA 0.307 54.227 54.000 -0.135 0.000 0.891 455 D CB 0.711 41.230 40.800 -0.467 0.000 1.186 455 D HN 0.211 nan 8.370 nan 0.000 0.432 456 W N 1.702 123.104 121.300 0.169 0.000 3.042 456 W HA 0.301 4.962 4.660 0.002 0.000 0.337 456 W C 0.062 176.604 176.519 0.038 0.000 1.086 456 W CA -0.888 56.535 57.345 0.130 0.000 1.236 456 W CB 1.140 30.608 29.460 0.013 0.000 1.381 456 W HN -0.100 nan 8.180 nan 0.000 0.472 457 R N 2.823 123.281 120.500 -0.071 0.000 2.490 457 R HA 0.331 4.672 4.340 0.002 0.000 0.280 457 R C -2.252 173.991 176.300 -0.095 0.000 1.077 457 R CA -2.101 53.804 56.100 -0.324 0.000 1.065 457 R CB -0.121 29.694 30.300 -0.808 0.000 1.003 457 R HN 0.099 nan 8.270 nan 0.000 0.470 458 P HA 0.041 nan 4.420 nan 0.000 0.272 458 P C -0.609 176.835 177.300 0.240 0.000 1.230 458 P CA -0.285 62.860 63.100 0.075 0.000 0.788 458 P CB 0.441 32.146 31.700 0.009 0.000 0.949 459 A N 2.799 125.742 122.820 0.204 0.000 2.546 459 A HA 0.295 4.616 4.320 0.002 0.000 0.243 459 A C 0.416 178.237 177.584 0.394 0.000 1.063 459 A CA 0.565 52.719 52.037 0.195 0.000 0.757 459 A CB -0.785 18.234 19.000 0.031 0.000 0.991 459 A HN 0.806 nan 8.150 nan 0.000 0.503 460 H N -0.093 119.051 119.070 0.124 0.000 3.046 460 H HA 0.605 5.162 4.556 0.002 0.000 0.361 460 H C -1.921 173.285 175.328 -0.204 0.000 1.235 460 H CA -1.169 54.787 56.048 -0.153 0.000 1.146 460 H CB 0.876 30.399 29.762 -0.398 0.000 1.859 460 H HN 0.437 nan 8.280 nan 0.000 0.548 461 I N 2.984 123.329 120.570 -0.376 0.000 2.378 461 I HA 0.176 4.347 4.170 0.002 0.000 0.291 461 I C 0.180 176.042 176.117 -0.425 0.000 0.992 461 I CA -0.662 60.438 61.300 -0.333 0.000 1.154 461 I CB 1.305 39.229 38.000 -0.127 0.000 1.315 461 I HN 0.435 nan 8.210 nan 0.000 0.448 462 H N 5.862 124.588 119.070 -0.574 0.000 2.652 462 H HA 0.312 4.869 4.556 0.002 0.000 0.349 462 H C -1.066 173.828 175.328 -0.722 0.000 1.099 462 H CA 0.350 55.882 56.048 -0.861 0.000 1.417 462 H CB 1.097 29.647 29.762 -2.020 0.000 1.457 462 H HN 0.288 nan 8.280 nan 0.000 0.568 463 F N -0.090 119.576 119.950 -0.474 0.000 2.551 463 F HA 0.437 4.965 4.527 0.003 0.000 0.316 463 F C 0.593 176.389 175.800 -0.006 0.000 1.089 463 F CA -0.738 57.136 58.000 -0.209 0.000 0.915 463 F CB 2.376 41.320 39.000 -0.093 0.000 1.186 463 F HN 0.552 nan 8.300 nan 0.000 0.456 464 G N 3.066 112.011 108.800 0.241 0.000 2.683 464 G HA2 0.677 4.638 3.960 0.002 0.000 0.299 464 G HA3 0.677 4.638 3.960 0.002 0.000 0.299 464 G C -1.780 173.231 174.900 0.184 0.000 1.432 464 G CA -0.471 44.776 45.100 0.244 0.000 0.978 464 G HN 0.392 nan 8.290 nan 0.000 0.513 465 I N 1.986 122.656 120.570 0.166 0.000 2.447 465 I HA 0.266 4.437 4.170 0.002 0.000 0.287 465 I C 1.289 177.477 176.117 0.118 0.000 1.023 465 I CA -0.629 60.751 61.300 0.135 0.000 1.083 465 I CB 2.061 40.137 38.000 0.126 0.000 1.245 465 I HN 0.551 nan 8.210 nan 0.000 0.434 466 S N 4.493 120.272 115.700 0.131 0.000 2.329 466 S HA 0.350 4.821 4.470 0.002 0.000 0.215 466 S C 1.144 175.817 174.600 0.121 0.000 1.031 466 S CA 0.597 58.898 58.200 0.169 0.000 0.985 466 S CB -0.739 62.654 63.200 0.322 0.000 0.917 466 S HN 1.504 nan 8.310 nan 0.000 0.441 467 G N 1.482 110.354 108.800 0.120 0.000 2.760 467 G HA2 -0.111 3.850 3.960 0.002 0.000 0.246 467 G HA3 -0.111 3.850 3.960 0.002 0.000 0.246 467 G C -2.159 172.790 174.900 0.082 0.000 1.359 467 G CA -0.268 44.883 45.100 0.085 0.000 0.861 467 G HN 0.404 nan 8.290 nan 0.000 0.541 468 P HA 0.145 nan 4.420 nan 0.000 0.233 468 P C 0.780 178.107 177.300 0.044 0.000 1.167 468 P CA 1.794 64.958 63.100 0.105 0.000 0.770 468 P CB 0.093 31.927 31.700 0.224 0.000 0.837 469 S N -1.345 114.297 115.700 -0.097 0.000 2.643 469 S HA 0.349 4.820 4.470 0.002 0.000 0.270 469 S C 0.898 175.396 174.600 -0.171 0.000 1.166 469 S CA -0.710 57.392 58.200 -0.162 0.000 0.815 469 S CB 0.216 63.203 63.200 -0.355 0.000 1.139 469 S HN -0.023 nan 8.310 nan 0.000 0.472 470 I N -1.234 119.259 120.570 -0.127 0.000 2.614 470 I HA 0.200 4.371 4.170 0.002 0.000 0.258 470 I C 2.084 178.120 176.117 -0.135 0.000 1.189 470 I CA 1.237 62.486 61.300 -0.085 0.000 1.462 470 I CB -0.621 37.357 38.000 -0.037 0.000 1.092 470 I HN 0.670 nan 8.210 nan 0.000 0.442 471 A N 1.738 124.404 122.820 -0.257 0.000 2.014 471 A HA -0.111 4.210 4.320 0.002 0.000 0.218 471 A C 2.420 179.842 177.584 -0.269 0.000 1.163 471 A CA 1.966 53.838 52.037 -0.275 0.000 0.652 471 A CB -1.049 17.706 19.000 -0.409 0.000 0.808 471 A HN 0.651 nan 8.150 nan 0.000 0.449 472 T N -2.636 111.720 114.554 -0.330 0.000 3.044 472 T HA 0.115 4.466 4.350 0.002 0.000 0.255 472 T C 0.938 175.604 174.700 -0.058 0.000 1.073 472 T CA 0.506 62.496 62.100 -0.182 0.000 1.125 472 T CB -0.361 68.396 68.868 -0.184 0.000 0.908 472 T HN 0.279 nan 8.240 nan 0.000 0.480 473 K N 1.622 121.993 120.400 -0.048 0.000 2.569 473 K HA 0.218 4.539 4.320 0.002 0.000 0.280 473 K C -0.814 175.808 176.600 0.036 0.000 0.984 473 K CA -0.039 56.260 56.287 0.020 0.000 1.064 473 K CB -0.217 32.298 32.500 0.026 0.000 0.866 473 K HN 0.407 nan 8.250 nan 0.000 0.492 474 L N 5.046 126.314 121.223 0.075 0.000 2.505 474 L HA 0.563 4.904 4.340 0.002 0.000 0.259 474 L C -1.589 175.364 176.870 0.138 0.000 0.952 474 L CA -0.480 54.419 54.840 0.099 0.000 0.840 474 L CB 1.675 43.802 42.059 0.114 0.000 1.358 474 L HN 0.759 nan 8.230 nan 0.000 0.409 475 I N 3.131 123.790 120.570 0.149 0.000 2.465 475 I HA 0.638 4.809 4.170 0.002 0.000 0.291 475 I C -0.298 175.918 176.117 0.165 0.000 1.014 475 I CA -0.248 61.166 61.300 0.190 0.000 1.093 475 I CB 2.140 40.278 38.000 0.230 0.000 1.267 475 I HN 0.684 nan 8.210 nan 0.000 0.431 476 T N 4.539 119.184 114.554 0.151 0.000 2.645 476 T HA 0.467 4.818 4.350 0.002 0.000 0.300 476 T C -1.812 172.861 174.700 -0.044 0.000 1.210 476 T CA -0.454 61.694 62.100 0.079 0.000 1.034 476 T CB 1.979 70.912 68.868 0.107 0.000 1.537 476 T HN 0.603 nan 8.240 nan 0.000 0.492 477 Q N 1.048 120.726 119.800 -0.204 0.000 2.359 477 Q HA 0.575 4.916 4.340 0.002 0.000 0.274 477 Q C -1.421 174.072 176.000 -0.844 0.000 1.074 477 Q CA -0.704 54.767 55.803 -0.553 0.000 0.810 477 Q CB 3.008 31.342 28.738 -0.673 0.000 1.342 477 Q HN 0.613 nan 8.270 nan 0.000 0.427 478 L N 2.488 123.073 121.223 -1.063 0.000 2.295 478 L HA 0.553 4.894 4.340 0.002 0.000 0.285 478 L C -1.621 174.501 176.870 -1.246 0.000 1.035 478 L CA -0.536 53.487 54.840 -1.362 0.000 0.806 478 L CB 0.581 41.651 42.059 -1.648 0.000 1.214 478 L HN 0.631 nan 8.230 nan 0.000 0.426 479 Y N 3.344 123.282 120.300 -0.605 0.000 2.587 479 Y HA 0.510 5.061 4.550 0.002 0.000 0.337 479 Y C -0.650 174.902 175.900 -0.581 0.000 1.065 479 Y CA -0.617 57.236 58.100 -0.411 0.000 1.126 479 Y CB 1.558 39.896 38.460 -0.203 0.000 1.279 479 Y HN 0.359 nan 8.280 nan 0.000 0.489 480 F N 0.437 120.371 119.950 -0.025 0.000 2.427 480 F HA 0.257 4.785 4.527 0.001 0.000 0.346 480 F C 0.390 176.200 175.800 0.016 0.000 1.120 480 F CA -1.179 56.747 58.000 -0.123 0.000 1.033 480 F CB 1.169 40.004 39.000 -0.275 0.000 1.126 480 F HN 0.445 nan 8.300 nan 0.000 0.462 481 E N 2.253 122.604 120.200 0.251 0.000 2.608 481 E HA 0.184 4.535 4.350 0.002 0.000 0.259 481 E C 1.198 177.909 176.600 0.184 0.000 0.951 481 E CA 1.022 57.549 56.400 0.212 0.000 0.945 481 E CB 0.237 30.080 29.700 0.237 0.000 0.916 481 E HN 0.958 nan 8.360 nan 0.000 0.477 482 G N 3.952 112.820 108.800 0.113 0.000 2.184 482 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 482 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 482 G C 0.058 174.989 174.900 0.052 0.000 0.975 482 G CA 0.218 45.362 45.100 0.073 0.000 0.642 482 G HN 0.770 nan 8.290 nan 0.000 0.536 483 D N 1.327 121.767 120.400 0.066 0.000 2.412 483 D HA 0.238 4.879 4.640 0.002 0.000 0.257 483 D C 0.162 176.461 176.300 -0.003 0.000 1.217 483 D CA -1.127 52.896 54.000 0.038 0.000 0.897 483 D CB 1.217 42.062 40.800 0.076 0.000 1.132 483 D HN 0.251 nan 8.370 nan 0.000 0.493 484 P HA -0.088 nan 4.420 nan 0.000 0.226 484 P C 1.719 178.991 177.300 -0.047 0.000 1.153 484 P CA 0.462 63.541 63.100 -0.034 0.000 0.777 484 P CB 0.374 32.052 31.700 -0.037 0.000 0.794 485 L N -0.835 120.360 121.223 -0.047 0.000 2.275 485 L HA -0.085 4.256 4.340 0.002 0.000 0.215 485 L C 2.669 179.489 176.870 -0.085 0.000 1.119 485 L CA 0.669 55.481 54.840 -0.046 0.000 0.790 485 L CB -0.695 41.353 42.059 -0.019 0.000 0.919 485 L HN -0.133 nan 8.230 nan 0.000 0.443 486 I N 0.672 121.173 120.570 -0.115 0.000 2.087 486 I HA -0.267 3.904 4.170 0.002 0.000 0.240 486 I C -0.370 175.630 176.117 -0.197 0.000 1.054 486 I CA 1.683 62.853 61.300 -0.216 0.000 1.311 486 I CB -1.708 36.164 38.000 -0.213 0.000 1.024 486 I HN 0.253 nan 8.210 nan 0.000 0.402 487 P HA -0.091 nan 4.420 nan 0.000 0.234 487 P C 1.427 178.680 177.300 -0.079 0.000 1.167 487 P CA 1.419 64.459 63.100 -0.100 0.000 0.763 487 P CB -0.051 31.607 31.700 -0.069 0.000 0.835 488 M N -2.382 117.177 119.600 -0.069 0.000 2.465 488 M HA 0.071 4.552 4.480 0.002 0.000 0.249 488 M C 0.569 176.858 176.300 -0.017 0.000 1.130 488 M CA -0.042 55.240 55.300 -0.030 0.000 1.067 488 M CB 0.096 32.694 32.600 -0.004 0.000 1.394 488 M HN -0.132 nan 8.290 nan 0.000 0.483 489 C N 2.784 122.043 119.300 -0.070 0.000 2.566 489 C HA 0.194 4.655 4.460 0.002 0.000 0.393 489 C C -1.085 173.872 174.990 -0.055 0.000 1.309 489 C CA -1.552 57.430 59.018 -0.060 0.000 1.801 489 C CB 0.354 27.978 27.740 -0.193 0.000 2.493 489 C HN 0.276 nan 8.230 nan 0.000 0.575 490 P HA -0.055 nan 4.420 nan 0.000 0.221 490 P C 1.359 178.638 177.300 -0.035 0.000 1.150 490 P CA 1.398 64.527 63.100 0.048 0.000 0.800 490 P CB 0.066 31.851 31.700 0.142 0.000 0.787 491 I N -1.213 119.252 120.570 -0.176 0.000 2.233 491 I HA -0.172 3.999 4.170 0.002 0.000 0.243 491 I C 2.209 178.205 176.117 -0.202 0.000 1.093 491 I CA 1.144 62.230 61.300 -0.357 0.000 1.380 491 I CB -0.725 36.908 38.000 -0.611 0.000 1.067 491 I HN -0.201 nan 8.210 nan 0.000 0.413 492 V N 1.095 120.866 119.914 -0.239 0.000 2.332 492 V HA -0.304 3.817 4.120 0.002 0.000 0.248 492 V C 2.208 178.206 176.094 -0.161 0.000 1.055 492 V CA 1.867 64.013 62.300 -0.257 0.000 1.038 492 V CB -0.709 30.844 31.823 -0.451 0.000 0.651 492 V HN 0.397 nan 8.190 nan 0.000 0.450 493 K N 0.797 121.123 120.400 -0.124 0.000 2.515 493 K HA -0.085 4.236 4.320 0.002 0.000 0.196 493 K C 2.159 178.736 176.600 -0.038 0.000 1.038 493 K CA 1.190 57.432 56.287 -0.075 0.000 0.967 493 K CB -0.248 32.221 32.500 -0.052 0.000 0.780 493 K HN 0.677 nan 8.250 nan 0.000 0.483 494 S N 0.779 116.466 115.700 -0.023 0.000 2.442 494 S HA -0.075 4.396 4.470 0.002 0.000 0.236 494 S C 0.897 175.492 174.600 -0.008 0.000 1.007 494 S CA 0.418 58.636 58.200 0.029 0.000 0.965 494 S CB -0.407 62.843 63.200 0.084 0.000 0.773 494 S HN 0.158 nan 8.310 nan 0.000 0.504 495 I N 1.974 122.507 120.570 -0.062 0.000 2.337 495 I HA 0.298 4.469 4.170 0.002 0.000 0.291 495 I C 1.435 177.477 176.117 -0.125 0.000 1.046 495 I CA -0.276 60.951 61.300 -0.122 0.000 1.324 495 I CB 1.156 39.038 38.000 -0.198 0.000 1.409 495 I HN 0.218 nan 8.210 nan 0.000 0.494 496 A N 5.605 128.361 122.820 -0.108 0.000 1.929 496 A HA -0.102 4.219 4.320 0.002 0.000 0.216 496 A C 1.205 178.725 177.584 -0.106 0.000 1.176 496 A CA 1.029 53.018 52.037 -0.080 0.000 0.628 496 A CB -0.195 18.782 19.000 -0.038 0.000 0.816 496 A HN 0.720 nan 8.150 nan 0.000 0.444 497 N N 0.164 118.755 118.700 -0.181 0.000 2.426 497 N HA 0.206 4.947 4.740 0.002 0.000 0.257 497 N C -1.925 173.444 175.510 -0.235 0.000 1.002 497 N CA -2.283 50.655 53.050 -0.186 0.000 0.942 497 N CB 1.602 39.964 38.487 -0.208 0.000 1.112 497 N HN 0.010 nan 8.380 nan 0.000 0.499 498 P HA -0.141 nan 4.420 nan 0.000 0.218 498 P C 0.449 177.687 177.300 -0.104 0.000 1.148 498 P CA 1.310 64.346 63.100 -0.108 0.000 0.822 498 P CB 0.575 32.242 31.700 -0.056 0.000 0.784 499 E N 0.109 120.265 120.200 -0.072 0.000 2.153 499 E HA -0.095 4.256 4.350 0.002 0.000 0.194 499 E C 2.262 178.811 176.600 -0.085 0.000 0.988 499 E CA 1.337 57.750 56.400 0.023 0.000 0.811 499 E CB -0.588 29.228 29.700 0.194 0.000 0.746 499 E HN 0.233 nan 8.360 nan 0.000 0.466 500 A N 0.459 122.953 122.820 -0.544 0.000 1.970 500 A HA -0.082 4.239 4.320 0.002 0.000 0.216 500 A C 2.389 179.748 177.584 -0.375 0.000 1.170 500 A CA 0.751 52.230 52.037 -0.930 0.000 0.645 500 A CB -0.358 17.539 19.000 -1.837 0.000 0.816 500 A HN 0.127 nan 8.150 nan 0.000 0.447 501 V N 0.154 119.904 119.914 -0.274 0.000 2.332 501 V HA -0.281 3.840 4.120 0.002 0.000 0.248 501 V C 2.611 178.673 176.094 -0.054 0.000 1.055 501 V CA 1.944 64.154 62.300 -0.149 0.000 1.038 501 V CB -0.861 30.872 31.823 -0.149 0.000 0.651 501 V HN 0.512 nan 8.190 nan 0.000 0.450 502 Q N -0.089 119.691 119.800 -0.033 0.000 2.181 502 Q HA -0.251 4.090 4.340 0.002 0.000 0.205 502 Q C 2.268 178.306 176.000 0.064 0.000 0.980 502 Q CA 1.563 57.381 55.803 0.024 0.000 0.862 502 Q CB -0.402 28.359 28.738 0.038 0.000 0.905 502 Q HN 0.699 nan 8.270 nan 0.000 0.429 503 Q N -0.194 119.646 119.800 0.066 0.000 2.291 503 Q HA -0.044 4.297 4.340 0.002 0.000 0.206 503 Q C 1.608 177.699 176.000 0.152 0.000 0.976 503 Q CA 0.566 56.426 55.803 0.094 0.000 0.875 503 Q CB 0.115 28.927 28.738 0.123 0.000 0.927 503 Q HN 0.362 nan 8.270 nan 0.000 0.450 504 L N 0.463 121.790 121.223 0.173 0.000 2.591 504 L HA 0.166 4.507 4.340 0.002 0.000 0.228 504 L C 0.315 177.290 176.870 0.176 0.000 1.133 504 L CA -0.101 54.893 54.840 0.257 0.000 0.880 504 L CB 0.200 42.384 42.059 0.208 0.000 1.033 504 L HN 0.110 nan 8.230 nan 0.000 0.450 505 I N 1.055 121.727 120.570 0.169 0.000 2.297 505 I HA 0.243 4.414 4.170 0.002 0.000 0.291 505 I C 0.733 176.922 176.117 0.121 0.000 1.033 505 I CA -0.369 60.987 61.300 0.095 0.000 1.253 505 I CB 1.175 39.227 38.000 0.088 0.000 1.396 505 I HN -0.020 nan 8.210 nan 0.000 0.476 506 A N 7.912 130.721 122.820 -0.020 0.000 2.425 506 A HA 0.379 4.700 4.320 0.002 0.000 0.249 506 A C -0.039 177.706 177.584 0.269 0.000 1.084 506 A CA -0.382 51.726 52.037 0.118 0.000 0.781 506 A CB 0.279 19.173 19.000 -0.176 0.000 1.019 506 A HN 0.550 nan 8.150 nan 0.000 0.490 507 K N 1.806 122.378 120.400 0.287 0.000 2.130 507 K HA 0.374 4.695 4.320 0.002 0.000 0.268 507 K C -0.481 176.215 176.600 0.160 0.000 0.983 507 K CA -0.910 55.515 56.287 0.230 0.000 0.893 507 K CB 1.500 34.076 32.500 0.126 0.000 1.066 507 K HN 0.565 nan 8.250 nan 0.000 0.450 508 L N 2.016 123.235 121.223 -0.006 0.000 2.490 508 L HA 0.010 4.351 4.340 0.002 0.000 0.274 508 L C -0.208 176.525 176.870 -0.228 0.000 1.201 508 L CA 0.878 55.429 54.840 -0.482 0.000 0.869 508 L CB 0.071 41.961 42.059 -0.281 0.000 1.123 508 L HN 0.562 nan 8.230 nan 0.000 0.484 509 D N 4.616 124.857 120.400 -0.264 0.000 2.378 509 D HA 0.176 4.817 4.640 0.002 0.000 0.265 509 D C 0.751 176.991 176.300 -0.101 0.000 1.229 509 D CA -0.380 53.555 54.000 -0.108 0.000 0.914 509 D CB 0.663 41.437 40.800 -0.043 0.000 1.140 509 D HN 0.465 nan 8.370 nan 0.000 0.516 510 M N 1.220 120.767 119.600 -0.089 0.000 2.213 510 M HA -0.101 4.380 4.480 0.002 0.000 0.263 510 M C 1.269 177.543 176.300 -0.043 0.000 1.062 510 M CA 0.840 56.100 55.300 -0.066 0.000 1.105 510 M CB -0.736 31.832 32.600 -0.052 0.000 1.385 510 M HN 0.383 nan 8.290 nan 0.000 0.417 511 N N 0.480 119.158 118.700 -0.036 0.000 2.364 511 N HA -0.151 4.590 4.740 0.002 0.000 0.183 511 N C 1.142 176.636 175.510 -0.027 0.000 1.022 511 N CA 1.026 54.059 53.050 -0.027 0.000 0.883 511 N CB -0.365 38.108 38.487 -0.023 0.000 0.965 511 N HN 0.394 nan 8.380 nan 0.000 0.438 512 N N 0.141 118.825 118.700 -0.027 0.000 2.254 512 N HA 0.164 4.905 4.740 0.002 0.000 0.190 512 N C -0.270 175.234 175.510 -0.009 0.000 1.107 512 N CA -0.188 52.850 53.050 -0.019 0.000 0.869 512 N CB 0.375 38.855 38.487 -0.013 0.000 0.983 512 N HN 0.123 nan 8.380 nan 0.000 0.487 513 A N 0.234 123.044 122.820 -0.017 0.000 2.406 513 A HA 0.320 4.641 4.320 0.002 0.000 0.243 513 A C -0.172 177.410 177.584 -0.003 0.000 1.082 513 A CA -0.122 51.909 52.037 -0.009 0.000 0.786 513 A CB 0.113 19.099 19.000 -0.025 0.000 1.029 513 A HN 0.261 nan 8.150 nan 0.000 0.495 514 N N 1.702 120.405 118.700 0.006 0.000 2.609 514 N HA 0.388 5.129 4.740 0.002 0.000 0.234 514 N C -2.861 172.651 175.510 0.003 0.000 1.001 514 N CA -1.523 51.531 53.050 0.006 0.000 0.926 514 N CB 0.849 39.344 38.487 0.014 0.000 1.130 514 N HN 0.267 nan 8.380 nan 0.000 0.510 515 P HA -0.088 nan 4.420 nan 0.000 0.263 515 P C 0.435 177.735 177.300 -0.000 0.000 1.162 515 P CA 0.408 63.506 63.100 -0.003 0.000 0.758 515 P CB 0.362 32.060 31.700 -0.004 0.000 0.773 516 M N -0.644 118.956 119.600 -0.001 0.000 2.856 516 M HA -0.254 4.227 4.480 0.002 0.000 0.189 516 M C 0.352 176.654 176.300 0.003 0.000 0.612 516 M CA 1.402 56.702 55.300 0.000 0.000 0.673 516 M CB -2.090 30.510 32.600 0.000 0.000 2.440 516 M HN 0.479 nan 8.290 nan 0.000 0.437 517 D N -0.306 120.097 120.400 0.006 0.000 3.163 517 D HA 0.282 4.923 4.640 0.002 0.000 0.228 517 D C 0.153 176.462 176.300 0.015 0.000 1.521 517 D CA 1.623 55.629 54.000 0.010 0.000 1.334 517 D CB 0.837 41.645 40.800 0.013 0.000 1.126 517 D HN 0.590 nan 8.370 nan 0.000 0.304 518 C N 0.780 120.092 119.300 0.020 0.000 3.170 518 C HA 0.755 5.216 4.460 0.002 0.000 0.319 518 C C 0.070 175.078 174.990 0.031 0.000 1.260 518 C CA -1.334 57.703 59.018 0.032 0.000 1.374 518 C CB 0.189 27.958 27.740 0.047 0.000 1.739 518 C HN 0.331 nan 8.230 nan 0.000 0.479 519 L N 1.965 123.212 121.223 0.040 0.000 2.482 519 L HA 0.750 5.091 4.340 0.002 0.000 0.242 519 L C 0.758 177.661 176.870 0.055 0.000 1.210 519 L CA 0.217 55.068 54.840 0.018 0.000 0.819 519 L CB 0.652 42.715 42.059 0.005 0.000 1.203 519 L HN 1.119 nan 8.230 nan 0.000 0.495 520 A N -0.138 122.677 122.820 -0.008 0.000 2.574 520 A HA 0.720 5.041 4.320 0.002 0.000 0.297 520 A C -1.941 175.577 177.584 -0.111 0.000 1.062 520 A CA -0.373 51.698 52.037 0.056 0.000 0.686 520 A CB 1.136 20.155 19.000 0.031 0.000 1.285 520 A HN 0.464 nan 8.150 nan 0.000 0.403 521 Y N -0.085 120.299 120.300 0.141 0.000 2.512 521 Y HA 0.732 5.283 4.550 0.001 0.000 0.348 521 Y C 0.199 176.180 175.900 0.135 0.000 0.990 521 Y CA -0.527 57.663 58.100 0.149 0.000 1.033 521 Y CB 2.321 40.902 38.460 0.201 0.000 1.259 521 Y HN 0.771 nan 8.280 nan 0.000 0.461 522 R N 2.508 123.167 120.500 0.265 0.000 2.343 522 R HA 0.539 4.880 4.340 0.002 0.000 0.320 522 R C -2.305 174.162 176.300 0.279 0.000 0.956 522 R CA -0.553 55.668 56.100 0.201 0.000 0.836 522 R CB 0.427 30.799 30.300 0.119 0.000 1.151 522 R HN 0.531 nan 8.270 nan 0.000 0.450 523 F N 4.457 124.455 119.950 0.081 0.000 2.610 523 F HA 0.431 4.958 4.527 0.001 0.000 0.355 523 F C -1.212 174.642 175.800 0.089 0.000 1.140 523 F CA -1.068 56.951 58.000 0.032 0.000 1.037 523 F CB 1.141 40.105 39.000 -0.059 0.000 1.287 523 F HN 0.541 nan 8.300 nan 0.000 0.457 524 D N 6.292 126.505 120.400 -0.312 0.000 2.210 524 D HA 0.468 5.109 4.640 0.002 0.000 0.249 524 D C -0.204 175.759 176.300 -0.562 0.000 1.062 524 D CA 0.171 54.001 54.000 -0.283 0.000 0.891 524 D CB 2.256 42.972 40.800 -0.140 0.000 1.186 524 D HN 0.410 nan 8.370 nan 0.000 0.432 525 I N 1.068 121.432 120.570 -0.343 0.000 2.433 525 I HA 0.233 4.404 4.170 0.002 0.000 0.292 525 I C -0.447 175.584 176.117 -0.143 0.000 1.001 525 I CA -1.014 60.096 61.300 -0.317 0.000 1.119 525 I CB 2.110 39.976 38.000 -0.224 0.000 1.289 525 I HN -0.086 nan 8.210 nan 0.000 0.438 526 V N 7.036 126.885 119.914 -0.108 0.000 2.347 526 V HA 0.430 4.551 4.120 0.002 0.000 0.280 526 V C 0.176 176.268 176.094 -0.004 0.000 1.021 526 V CA -0.461 61.808 62.300 -0.052 0.000 0.847 526 V CB 1.125 32.913 31.823 -0.059 0.000 0.990 526 V HN 0.488 nan 8.190 nan 0.000 0.444 527 L N 4.001 125.234 121.223 0.018 0.000 2.365 527 L HA 0.615 4.956 4.340 0.002 0.000 0.267 527 L C 0.711 177.621 176.870 0.067 0.000 1.033 527 L CA -1.055 53.819 54.840 0.056 0.000 0.802 527 L CB 0.990 43.090 42.059 0.068 0.000 1.267 527 L HN 0.504 nan 8.230 nan 0.000 0.457 528 R N 0.340 120.898 120.500 0.098 0.000 2.583 528 R HA 0.088 4.429 4.340 0.002 0.000 0.274 528 R C 0.265 176.676 176.300 0.185 0.000 0.998 528 R CA 0.051 56.226 56.100 0.125 0.000 1.081 528 R CB 0.013 30.413 30.300 0.167 0.000 0.940 528 R HN 0.807 nan 8.270 nan 0.000 0.413 529 G N 1.796 110.636 108.800 0.067 0.000 2.380 529 G HA2 -0.025 3.936 3.960 0.002 0.000 0.242 529 G HA3 -0.025 3.936 3.960 0.002 0.000 0.242 529 G C -0.592 174.484 174.900 0.294 0.000 1.298 529 G CA -0.313 44.829 45.100 0.069 0.000 0.878 529 G HN 0.566 nan 8.290 nan 0.000 0.542 530 Q N 1.336 121.312 119.800 0.292 0.000 2.333 530 Q HA 0.515 4.856 4.340 0.002 0.000 0.265 530 Q C 0.173 176.083 176.000 -0.151 0.000 0.989 530 Q CA -0.879 54.840 55.803 -0.140 0.000 0.842 530 Q CB 0.899 29.552 28.738 -0.143 0.000 1.262 530 Q HN 0.773 nan 8.270 nan 0.000 0.451 531 R N 0.366 120.705 120.500 -0.269 0.000 2.888 531 R HA 0.764 5.105 4.340 0.002 0.000 0.264 531 R C -1.088 175.031 176.300 -0.302 0.000 1.045 531 R CA -0.843 55.074 56.100 -0.305 0.000 0.962 531 R CB 0.690 30.841 30.300 -0.248 0.000 1.210 531 R HN 0.345 nan 8.270 nan 0.000 0.479 532 K N 0.457 120.700 120.400 -0.262 0.000 2.237 532 K HA 0.265 4.586 4.320 0.002 0.000 0.270 532 K C 0.322 176.757 176.600 -0.275 0.000 1.015 532 K CA -0.026 56.129 56.287 -0.220 0.000 0.949 532 K CB 0.371 32.773 32.500 -0.163 0.000 0.976 532 K HN 0.793 nan 8.250 nan 0.000 0.472 533 T N -0.332 114.088 114.554 -0.222 0.000 2.860 533 T HA 0.486 4.837 4.350 0.002 0.000 0.299 533 T C 0.006 174.593 174.700 -0.187 0.000 1.045 533 T CA 0.277 62.237 62.100 -0.232 0.000 1.071 533 T CB 0.119 68.914 68.868 -0.121 0.000 0.985 533 T HN 1.161 nan 8.240 nan 0.000 0.537 534 H N -0.878 118.158 119.070 -0.056 0.000 3.029 534 H HA 0.439 4.996 4.556 0.001 0.000 0.358 534 H C -0.403 174.943 175.328 0.029 0.000 1.129 534 H CA -2.406 53.559 56.048 -0.137 0.000 1.230 534 H CB -0.395 29.299 29.762 -0.113 0.000 1.827 534 H HN 0.601 nan 8.280 nan 0.000 0.530 535 F N -0.621 119.420 119.950 0.152 0.000 3.097 535 F HA -0.275 4.253 4.527 0.001 0.000 0.278 535 F C 0.760 176.605 175.800 0.075 0.000 0.917 535 F CA 1.259 59.306 58.000 0.077 0.000 0.962 535 F CB -1.590 37.432 39.000 0.036 0.000 0.964 535 F HN 0.719 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.298 120.200 0.163 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 29.734 29.700 0.056 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440