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 3pch_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.299 122.520 122.820 -0.002 0.000 2.351 302 A HA 0.645 4.966 4.320 0.001 0.000 0.257 302 A C 0.297 177.886 177.584 0.007 0.000 1.087 302 A CA 0.690 52.729 52.037 0.003 0.000 0.798 302 A CB -0.109 18.892 19.000 0.001 0.000 1.033 302 A HN 1.029 nan 8.150 nan 0.000 0.488 303 Q N 0.302 120.109 119.800 0.012 0.000 2.375 303 Q HA 0.529 4.870 4.340 0.001 0.000 0.271 303 Q C -0.917 175.095 176.000 0.018 0.000 1.074 303 Q CA -0.242 55.567 55.803 0.010 0.000 0.808 303 Q CB 1.282 30.022 28.738 0.002 0.000 1.327 303 Q HN 0.918 nan 8.270 nan 0.000 0.441 304 D N 0.727 121.136 120.400 0.016 0.000 2.435 304 D HA 0.205 4.846 4.640 0.001 0.000 0.230 304 D C 0.306 176.604 176.300 -0.003 0.000 1.215 304 D CA 0.194 54.207 54.000 0.021 0.000 0.947 304 D CB 0.237 41.051 40.800 0.023 0.000 1.048 304 D HN 0.627 nan 8.370 nan 0.000 0.512 305 N N 0.910 119.602 118.700 -0.012 0.000 2.159 305 N HA 0.141 4.882 4.740 0.001 0.000 0.217 305 N C -0.711 174.742 175.510 -0.095 0.000 1.223 305 N CA -0.515 52.506 53.050 -0.048 0.000 0.896 305 N CB 0.955 39.419 38.487 -0.039 0.000 1.064 305 N HN 0.050 nan 8.380 nan 0.000 0.518 306 S N -0.301 115.337 115.700 -0.102 0.000 2.627 306 S HA 0.621 5.091 4.470 0.001 0.000 0.283 306 S C -1.198 173.228 174.600 -0.289 0.000 1.127 306 S CA -0.837 57.210 58.200 -0.255 0.000 0.863 306 S CB 1.926 64.910 63.200 -0.360 0.000 1.121 306 S HN 0.059 nan 8.310 nan 0.000 0.479 307 R N 0.749 120.976 120.500 -0.454 0.000 2.750 307 R HA 0.544 4.885 4.340 0.001 0.000 0.281 307 R C -1.719 174.247 176.300 -0.557 0.000 0.972 307 R CA -0.467 55.452 56.100 -0.302 0.000 0.912 307 R CB 1.120 31.321 30.300 -0.166 0.000 1.187 307 R HN 0.518 nan 8.270 nan 0.000 0.464 308 F N 0.458 120.427 119.950 0.033 0.000 2.443 308 F HA 0.312 4.839 4.527 0.001 0.000 0.335 308 F C 0.767 176.594 175.800 0.046 0.000 1.104 308 F CA -1.031 57.000 58.000 0.051 0.000 1.013 308 F CB 1.409 40.435 39.000 0.043 0.000 1.136 308 F HN 0.016 nan 8.300 nan 0.000 0.470 309 V N 4.895 124.916 119.914 0.178 0.000 2.720 309 V HA -0.104 4.017 4.120 0.001 0.000 0.307 309 V C 0.659 176.815 176.094 0.104 0.000 1.071 309 V CA -0.171 62.184 62.300 0.091 0.000 1.199 309 V CB -0.207 31.613 31.823 -0.005 0.000 0.900 309 V HN 0.355 nan 8.190 nan 0.000 0.494 310 I N 5.427 126.044 120.570 0.078 0.000 2.710 310 I HA 0.072 4.243 4.170 0.001 0.000 0.286 310 I C 1.114 177.275 176.117 0.075 0.000 1.181 310 I CA 0.460 61.806 61.300 0.077 0.000 1.430 310 I CB -0.292 37.746 38.000 0.062 0.000 1.367 310 I HN 0.643 nan 8.210 nan 0.000 0.577 311 R N 3.372 123.931 120.500 0.097 0.000 2.643 311 R HA 0.027 4.368 4.340 0.001 0.000 0.270 311 R C -0.104 176.286 176.300 0.149 0.000 1.061 311 R CA -0.339 55.849 56.100 0.146 0.000 1.107 311 R CB 0.396 30.787 30.300 0.152 0.000 0.999 311 R HN 0.475 nan 8.270 nan 0.000 0.460 312 D N 1.989 122.502 120.400 0.187 0.000 2.456 312 D HA 0.083 4.724 4.640 0.001 0.000 0.219 312 D C 0.381 176.849 176.300 0.281 0.000 1.126 312 D CA -0.236 53.862 54.000 0.164 0.000 0.890 312 D CB 0.584 41.427 40.800 0.072 0.000 1.025 312 D HN 0.327 nan 8.370 nan 0.000 0.511 313 R N 2.234 122.867 120.500 0.221 0.000 2.339 313 R HA 0.059 4.400 4.340 0.001 0.000 0.199 313 R C 0.980 177.390 176.300 0.183 0.000 1.018 313 R CA 0.371 56.600 56.100 0.216 0.000 1.036 313 R CB 0.226 30.613 30.300 0.144 0.000 0.899 313 R HN 0.337 nan 8.270 nan 0.000 0.473 314 N N -0.696 118.112 118.700 0.180 0.000 2.356 314 N HA -0.096 4.645 4.740 0.001 0.000 0.178 314 N C 0.880 176.502 175.510 0.186 0.000 1.075 314 N CA 0.443 53.582 53.050 0.149 0.000 0.889 314 N CB 0.161 38.719 38.487 0.120 0.000 0.999 314 N HN 0.379 nan 8.380 nan 0.000 0.464 315 W N 2.061 123.352 121.300 -0.015 0.000 2.480 315 W HA 0.002 4.661 4.660 -0.001 0.000 0.299 315 W C 0.412 176.855 176.519 -0.127 0.000 1.187 315 W CA 0.734 58.019 57.345 -0.100 0.000 1.347 315 W CB -0.141 29.215 29.460 -0.173 0.000 1.121 315 W HN 0.004 nan 8.180 nan 0.000 0.533 316 H N 1.284 120.452 119.070 0.165 0.000 2.671 316 H HA 0.099 4.656 4.556 0.002 0.000 0.372 316 H C -1.749 173.583 175.328 0.007 0.000 1.227 316 H CA -0.841 55.239 56.048 0.053 0.000 1.426 316 H CB -0.177 29.646 29.762 0.102 0.000 1.480 316 H HN -0.120 nan 8.280 nan 0.000 0.611 317 P HA 0.023 nan 4.420 nan 0.000 0.272 317 P C 0.181 177.544 177.300 0.105 0.000 1.223 317 P CA -0.262 62.884 63.100 0.077 0.000 0.784 317 P CB 1.156 32.905 31.700 0.080 0.000 0.923 318 K N 0.743 121.190 120.400 0.079 0.000 2.127 318 K HA 0.379 4.700 4.320 0.001 0.000 0.240 318 K C 1.455 178.096 176.600 0.069 0.000 1.024 318 K CA -0.477 55.853 56.287 0.072 0.000 0.918 318 K CB 0.535 33.068 32.500 0.056 0.000 1.108 318 K HN 0.411 nan 8.250 nan 0.000 0.485 319 A N 0.888 123.740 122.820 0.053 0.000 1.872 319 A HA -0.072 4.249 4.320 0.001 0.000 0.214 319 A C 0.811 178.415 177.584 0.033 0.000 1.187 319 A CA 0.918 52.980 52.037 0.041 0.000 0.614 319 A CB -0.215 18.800 19.000 0.026 0.000 0.826 319 A HN 0.427 nan 8.150 nan 0.000 0.442 320 L N 2.077 123.318 121.223 0.029 0.000 2.268 320 L HA 0.443 4.784 4.340 0.001 0.000 0.289 320 L C -0.158 176.735 176.870 0.037 0.000 1.064 320 L CA 0.739 55.591 54.840 0.021 0.000 0.824 320 L CB 0.636 42.702 42.059 0.012 0.000 1.202 320 L HN 0.236 nan 8.230 nan 0.000 0.433 321 T N 2.420 117.004 114.554 0.051 0.000 3.209 321 T HA 0.398 4.749 4.350 0.001 0.000 0.366 321 T C -1.972 172.781 174.700 0.087 0.000 1.293 321 T CA -1.459 60.690 62.100 0.082 0.000 1.417 321 T CB 0.878 69.825 68.868 0.131 0.000 1.013 321 T HN 0.365 nan 8.240 nan 0.000 0.572 322 P HA -0.156 nan 4.420 nan 0.000 0.218 322 P C 1.111 178.444 177.300 0.056 0.000 1.150 322 P CA 1.162 64.283 63.100 0.034 0.000 0.841 322 P CB 0.118 31.828 31.700 0.017 0.000 0.784 323 D N -2.610 117.837 120.400 0.079 0.000 2.218 323 D HA -0.151 4.490 4.640 0.001 0.000 0.204 323 D C 0.564 176.963 176.300 0.164 0.000 0.976 323 D CA 0.938 54.987 54.000 0.083 0.000 0.853 323 D CB -0.557 40.279 40.800 0.060 0.000 0.939 323 D HN 0.215 nan 8.370 nan 0.000 0.481 324 Y N 2.376 122.709 120.300 0.056 0.000 2.751 324 Y HA 0.174 4.725 4.550 0.002 0.000 0.333 324 Y C 1.055 177.002 175.900 0.078 0.000 1.122 324 Y CA -1.111 57.063 58.100 0.124 0.000 1.367 324 Y CB -0.435 38.110 38.460 0.142 0.000 1.242 324 Y HN -0.222 nan 8.280 nan 0.000 0.505 325 K N 1.253 121.738 120.400 0.143 0.000 2.107 325 K HA -0.226 4.095 4.320 0.001 0.000 0.211 325 K C 1.601 178.131 176.600 -0.116 0.000 1.049 325 K CA 2.272 58.554 56.287 -0.009 0.000 0.927 325 K CB -0.120 32.371 32.500 -0.014 0.000 0.714 325 K HN 0.478 nan 8.250 nan 0.000 0.452 326 T N 0.803 115.218 114.554 -0.230 0.000 2.962 326 T HA -0.107 4.244 4.350 0.001 0.000 0.270 326 T C 2.034 176.521 174.700 -0.356 0.000 1.088 326 T CA 1.454 63.384 62.100 -0.283 0.000 1.127 326 T CB -0.207 68.512 68.868 -0.249 0.000 0.883 326 T HN 0.448 nan 8.240 nan 0.000 0.493 327 S N 1.197 116.588 115.700 -0.516 0.000 2.423 327 S HA -0.050 4.421 4.470 0.001 0.000 0.231 327 S C 1.975 176.490 174.600 -0.141 0.000 1.014 327 S CA 0.570 58.585 58.200 -0.308 0.000 0.965 327 S CB -0.719 62.342 63.200 -0.231 0.000 0.785 327 S HN 0.524 nan 8.310 nan 0.000 0.495 328 I N 2.344 122.845 120.570 -0.115 0.000 2.091 328 I HA -0.224 3.947 4.170 0.001 0.000 0.239 328 I C 3.028 179.113 176.117 -0.054 0.000 1.061 328 I CA 1.696 62.959 61.300 -0.062 0.000 1.317 328 I CB -0.633 37.340 38.000 -0.046 0.000 1.031 328 I HN 0.477 nan 8.210 nan 0.000 0.401 329 A N 0.044 122.827 122.820 -0.061 0.000 2.123 329 A HA 0.005 4.325 4.320 0.001 0.000 0.214 329 A C 1.957 179.514 177.584 -0.045 0.000 1.152 329 A CA 0.664 52.673 52.037 -0.045 0.000 0.728 329 A CB -0.304 18.672 19.000 -0.039 0.000 0.814 329 A HN 0.346 nan 8.150 nan 0.000 0.464 330 R N 0.556 121.019 120.500 -0.063 0.000 2.586 330 R HA 0.173 4.514 4.340 0.001 0.000 0.306 330 R C -0.569 175.708 176.300 -0.039 0.000 1.079 330 R CA 0.379 56.448 56.100 -0.051 0.000 1.083 330 R CB 0.294 30.554 30.300 -0.067 0.000 1.306 330 R HN 0.499 nan 8.270 nan 0.000 0.567 331 S N -0.203 115.477 115.700 -0.032 0.000 2.513 331 S HA 0.606 5.076 4.470 0.001 0.000 0.299 331 S C -2.570 172.025 174.600 -0.008 0.000 1.087 331 S CA -1.818 56.373 58.200 -0.015 0.000 1.012 331 S CB 2.106 65.298 63.200 -0.014 0.000 1.044 331 S HN -0.125 nan 8.310 nan 0.000 0.485 332 P HA 0.385 nan 4.420 nan 0.000 0.270 332 P C 0.224 177.526 177.300 0.003 0.000 1.223 332 P CA -0.608 62.493 63.100 0.001 0.000 0.785 332 P CB 0.526 32.229 31.700 0.006 0.000 0.923 333 R N -0.407 120.095 120.500 0.003 0.000 2.307 333 R HA 0.151 4.492 4.340 0.001 0.000 0.200 333 R C 0.525 176.829 176.300 0.007 0.000 0.893 333 R CA 0.368 56.470 56.100 0.004 0.000 1.042 333 R CB 0.195 30.496 30.300 0.002 0.000 1.059 333 R HN 0.570 nan 8.270 nan 0.000 0.530 334 Q N 0.414 120.218 119.800 0.007 0.000 2.260 334 Q HA 0.439 4.780 4.340 0.001 0.000 0.238 334 Q C -0.293 175.714 176.000 0.012 0.000 0.948 334 Q CA -0.296 55.513 55.803 0.009 0.000 0.895 334 Q CB 1.316 30.058 28.738 0.008 0.000 1.218 334 Q HN 0.044 nan 8.270 nan 0.000 0.470 335 A N 1.877 124.705 122.820 0.014 0.000 2.371 335 A HA 0.397 4.718 4.320 0.001 0.000 0.257 335 A C 0.121 177.715 177.584 0.017 0.000 1.089 335 A CA -0.495 51.552 52.037 0.017 0.000 0.794 335 A CB 0.152 19.163 19.000 0.018 0.000 1.029 335 A HN 0.674 nan 8.150 nan 0.000 0.488 336 L N 1.406 122.641 121.223 0.020 0.000 2.483 336 L HA 0.156 4.497 4.340 0.001 0.000 0.275 336 L C -0.144 176.737 176.870 0.020 0.000 1.220 336 L CA -0.336 54.515 54.840 0.019 0.000 0.833 336 L CB 0.355 42.427 42.059 0.022 0.000 1.102 336 L HN 0.388 nan 8.230 nan 0.000 0.490 337 V N 2.006 121.931 119.914 0.018 0.000 2.364 337 V HA 0.140 4.261 4.120 0.001 0.000 0.272 337 V C 0.340 176.447 176.094 0.022 0.000 1.036 337 V CA -0.263 62.048 62.300 0.019 0.000 0.880 337 V CB 1.358 33.191 31.823 0.016 0.000 0.991 337 V HN 0.783 nan 8.190 nan 0.000 0.460 338 S N 6.499 122.214 115.700 0.025 0.000 2.548 338 S HA 0.652 5.123 4.470 0.001 0.000 0.277 338 S C -0.151 174.466 174.600 0.028 0.000 1.315 338 S CA -0.287 57.931 58.200 0.029 0.000 1.050 338 S CB 0.464 63.682 63.200 0.031 0.000 0.918 338 S HN 0.691 nan 8.310 nan 0.000 0.497 339 I N 0.289 120.878 120.570 0.031 0.000 2.686 339 I HA 0.632 4.803 4.170 0.001 0.000 0.295 339 I C -2.632 173.508 176.117 0.037 0.000 1.114 339 I CA -2.607 58.711 61.300 0.031 0.000 1.038 339 I CB 1.596 39.612 38.000 0.027 0.000 1.238 339 I HN 0.343 nan 8.210 nan 0.000 0.420 340 P HA 0.155 nan 4.420 nan 0.000 0.269 340 P C -1.020 176.309 177.300 0.048 0.000 1.215 340 P CA -0.059 63.067 63.100 0.043 0.000 0.780 340 P CB 0.594 32.317 31.700 0.038 0.000 0.898 341 Q N 0.543 120.378 119.800 0.059 0.000 2.313 341 Q HA 0.343 4.684 4.340 0.001 0.000 0.266 341 Q C 0.438 176.474 176.000 0.060 0.000 0.989 341 Q CA 0.069 55.916 55.803 0.073 0.000 0.890 341 Q CB 0.620 29.422 28.738 0.106 0.000 1.200 341 Q HN 0.632 nan 8.270 nan 0.000 0.396 342 S N 1.323 117.059 115.700 0.059 0.000 2.740 342 S HA 0.381 4.852 4.470 0.001 0.000 0.300 342 S C 0.659 175.291 174.600 0.053 0.000 1.147 342 S CA -0.902 57.326 58.200 0.046 0.000 0.871 342 S CB 0.554 63.775 63.200 0.034 0.000 1.173 342 S HN 0.759 nan 8.310 nan 0.000 0.510 343 I N 1.222 121.816 120.570 0.040 0.000 2.335 343 I HA -0.160 4.011 4.170 0.001 0.000 0.251 343 I C 2.101 178.240 176.117 0.037 0.000 1.129 343 I CA 1.626 62.950 61.300 0.039 0.000 1.402 343 I CB -0.377 37.638 38.000 0.025 0.000 1.069 343 I HN 0.736 nan 8.210 nan 0.000 0.424 344 S N 0.453 116.171 115.700 0.030 0.000 2.383 344 S HA -0.210 4.261 4.470 0.001 0.000 0.229 344 S C 1.690 176.303 174.600 0.022 0.000 1.030 344 S CA 1.831 60.044 58.200 0.022 0.000 1.002 344 S CB -0.196 63.015 63.200 0.019 0.000 0.829 344 S HN 0.546 nan 8.310 nan 0.000 0.467 345 E N 0.014 120.235 120.200 0.035 0.000 2.307 345 E HA 0.030 4.381 4.350 0.001 0.000 0.195 345 E C 2.046 178.671 176.600 0.042 0.000 0.975 345 E CA 0.990 57.408 56.400 0.030 0.000 0.878 345 E CB -0.148 29.578 29.700 0.044 0.000 0.845 345 E HN 0.589 nan 8.360 nan 0.000 0.488 346 T N -1.504 113.119 114.554 0.114 0.000 3.169 346 T HA 0.079 4.430 4.350 0.001 0.000 0.250 346 T C 0.748 175.563 174.700 0.193 0.000 1.111 346 T CA 0.285 62.539 62.100 0.255 0.000 1.010 346 T CB -0.448 68.599 68.868 0.299 0.000 0.984 346 T HN 0.126 nan 8.240 nan 0.000 0.537 347 T N -2.314 112.283 114.554 0.071 0.000 2.907 347 T HA 0.814 5.165 4.350 0.001 0.000 0.290 347 T C -0.100 174.594 174.700 -0.009 0.000 1.066 347 T CA -0.440 61.684 62.100 0.040 0.000 1.012 347 T CB 1.997 70.883 68.868 0.030 0.000 1.184 347 T HN 0.573 nan 8.240 nan 0.000 0.522 348 G N 0.426 109.213 108.800 -0.022 0.000 2.451 348 G HA2 0.614 4.575 3.960 0.001 0.000 0.292 348 G HA3 0.614 4.575 3.960 0.001 0.000 0.292 348 G C -3.131 171.710 174.900 -0.098 0.000 1.427 348 G CA -1.034 44.038 45.100 -0.045 0.000 0.792 348 G HN 0.807 nan 8.290 nan 0.000 0.498 349 P HA 0.222 nan 4.420 nan 0.000 0.269 349 P C -1.004 175.991 177.300 -0.508 0.000 1.209 349 P CA -0.360 62.486 63.100 -0.424 0.000 0.776 349 P CB 0.972 32.254 31.700 -0.697 0.000 0.876 350 N N 1.678 120.061 118.700 -0.529 0.000 2.407 350 N HA 0.183 4.923 4.740 0.001 0.000 0.277 350 N C -0.704 174.526 175.510 -0.467 0.000 0.995 350 N CA -0.486 52.359 53.050 -0.343 0.000 0.903 350 N CB 0.446 38.833 38.487 -0.167 0.000 1.218 350 N HN 0.137 nan 8.380 nan 0.000 0.487 351 F N 1.477 121.446 119.950 0.032 0.000 2.645 351 F HA 0.233 4.761 4.527 0.001 0.000 0.300 351 F C 2.040 177.883 175.800 0.071 0.000 1.115 351 F CA -0.261 57.777 58.000 0.064 0.000 1.355 351 F CB 0.150 39.238 39.000 0.147 0.000 1.026 351 F HN 0.425 nan 8.300 nan 0.000 0.536 352 S N -0.773 114.937 115.700 0.017 0.000 2.400 352 S HA -0.232 4.239 4.470 0.001 0.000 0.232 352 S C 1.383 175.841 174.600 -0.236 0.000 1.025 352 S CA 1.505 59.627 58.200 -0.130 0.000 0.993 352 S CB -0.483 62.533 63.200 -0.307 0.000 0.808 352 S HN 0.585 nan 8.310 nan 0.000 0.478 353 H N -0.551 118.590 119.070 0.120 0.000 2.539 353 H HA 0.315 4.872 4.556 0.002 0.000 0.269 353 H C 0.044 175.382 175.328 0.016 0.000 0.980 353 H CA -0.582 55.507 56.048 0.068 0.000 1.152 353 H CB 0.126 29.904 29.762 0.027 0.000 1.407 353 H HN 0.145 nan 8.280 nan 0.000 0.564 354 L N 1.662 122.903 121.223 0.030 0.000 2.453 354 L HA 0.202 4.543 4.340 0.001 0.000 0.272 354 L C 0.917 177.532 176.870 -0.426 0.000 1.182 354 L CA 0.016 54.704 54.840 -0.253 0.000 0.858 354 L CB 0.593 42.390 42.059 -0.436 0.000 1.120 354 L HN 0.153 nan 8.230 nan 0.000 0.474 355 G N 5.337 113.964 108.800 -0.288 0.000 2.621 355 G HA2 0.263 4.224 3.960 0.001 0.000 0.306 355 G HA3 0.263 4.224 3.960 0.001 0.000 0.306 355 G C -0.448 174.325 174.900 -0.210 0.000 0.893 355 G CA -0.400 44.610 45.100 -0.150 0.000 1.486 355 G HN 0.451 nan 8.290 nan 0.000 0.477 356 F N 1.504 121.484 119.950 0.050 0.000 2.429 356 F HA 0.433 4.961 4.527 0.002 0.000 0.348 356 F C 1.416 177.239 175.800 0.038 0.000 1.109 356 F CA -0.100 57.928 58.000 0.047 0.000 1.232 356 F CB 1.039 40.066 39.000 0.045 0.000 1.157 356 F HN 0.464 nan 8.300 nan 0.000 0.564 357 G N 0.630 109.563 108.800 0.222 0.000 2.606 357 G HA2 0.372 4.333 3.960 0.001 0.000 0.252 357 G HA3 0.372 4.333 3.960 0.001 0.000 0.252 357 G C 0.728 175.698 174.900 0.117 0.000 1.206 357 G CA -0.169 45.008 45.100 0.128 0.000 0.861 357 G HN 0.906 nan 8.290 nan 0.000 0.561 358 A N -0.297 122.510 122.820 -0.023 0.000 2.015 358 A HA -0.000 4.321 4.320 0.001 0.000 0.219 358 A C 1.555 179.049 177.584 -0.150 0.000 1.163 358 A CA 1.172 53.117 52.037 -0.153 0.000 0.646 358 A CB -0.233 18.535 19.000 -0.388 0.000 0.806 358 A HN 0.625 nan 8.150 nan 0.000 0.448 359 H N -0.794 118.374 119.070 0.164 0.000 2.528 359 H HA 0.135 4.691 4.556 0.001 0.000 0.282 359 H C 0.333 175.736 175.328 0.125 0.000 1.097 359 H CA -0.206 55.896 56.048 0.090 0.000 1.121 359 H CB 0.079 29.864 29.762 0.038 0.000 1.590 359 H HN 0.391 nan 8.280 nan 0.000 0.553 360 D N 0.408 121.012 120.400 0.341 0.000 2.158 360 D HA -0.171 4.469 4.640 0.001 0.000 0.197 360 D C 1.715 178.240 176.300 0.374 0.000 0.995 360 D CA 1.486 55.686 54.000 0.333 0.000 0.846 360 D CB -0.151 40.864 40.800 0.358 0.000 0.941 360 D HN 0.762 nan 8.370 nan 0.000 0.456 361 H N -2.368 116.844 119.070 0.237 0.000 2.529 361 H HA 0.273 4.830 4.556 0.001 0.000 0.277 361 H C -0.351 175.177 175.328 0.334 0.000 1.004 361 H CA -0.333 55.906 56.048 0.318 0.000 1.167 361 H CB 0.292 30.039 29.762 -0.025 0.000 1.445 361 H HN -0.200 nan 8.280 nan 0.000 0.554 362 D N 1.136 121.412 120.400 -0.206 0.000 2.438 362 D HA 0.085 4.726 4.640 0.001 0.000 0.257 362 D C 0.390 176.686 176.300 -0.006 0.000 1.148 362 D CA -0.585 53.322 54.000 -0.154 0.000 0.902 362 D CB 1.019 41.659 40.800 -0.268 0.000 1.062 362 D HN 0.218 nan 8.370 nan 0.000 0.518 363 L N 3.127 124.388 121.223 0.064 0.000 2.549 363 L HA -0.028 4.313 4.340 0.001 0.000 0.229 363 L C 2.016 178.944 176.870 0.096 0.000 1.158 363 L CA 0.533 55.392 54.840 0.031 0.000 0.842 363 L CB -0.270 41.801 42.059 0.020 0.000 0.952 363 L HN 0.418 nan 8.230 nan 0.000 0.452 364 L N -1.391 119.882 121.223 0.084 0.000 2.109 364 L HA -0.077 4.264 4.340 0.001 0.000 0.207 364 L C 1.956 178.835 176.870 0.015 0.000 1.086 364 L CA 1.666 56.554 54.840 0.079 0.000 0.760 364 L CB -0.258 41.831 42.059 0.050 0.000 0.910 364 L HN 0.203 nan 8.230 nan 0.000 0.437 365 L N -0.925 120.251 121.223 -0.077 0.000 2.609 365 L HA 0.103 4.444 4.340 0.001 0.000 0.230 365 L C 1.465 178.282 176.870 -0.087 0.000 1.087 365 L CA 0.169 54.904 54.840 -0.175 0.000 0.874 365 L CB -0.309 41.419 42.059 -0.552 0.000 1.114 365 L HN 0.341 nan 8.230 nan 0.000 0.488 366 N N 0.219 118.921 118.700 0.003 0.000 2.571 366 N HA -0.110 4.631 4.740 0.001 0.000 0.189 366 N C 0.144 175.729 175.510 0.125 0.000 1.154 366 N CA 0.460 53.560 53.050 0.083 0.000 0.907 366 N CB -0.040 38.516 38.487 0.115 0.000 0.977 366 N HN 0.194 nan 8.380 nan 0.000 0.449 372 L N 1.778 123.026 121.223 0.042 0.000 2.325 372 L HA 0.682 5.023 4.340 0.001 0.000 0.278 372 L C -1.805 175.101 176.870 0.060 0.000 1.023 372 L CA -2.230 52.639 54.840 0.049 0.000 0.811 372 L CB 1.502 43.577 42.059 0.027 0.000 1.249 372 L HN 0.368 nan 8.230 nan 0.000 0.431 373 P HA 0.174 nan 4.420 nan 0.000 0.272 373 P C -0.477 176.813 177.300 -0.017 0.000 1.223 373 P CA -0.093 63.047 63.100 0.066 0.000 0.784 373 P CB 0.641 32.424 31.700 0.139 0.000 0.923 374 I N 1.227 121.762 120.570 -0.058 0.000 2.474 374 I HA 0.566 4.737 4.170 0.001 0.000 0.287 374 I C 1.163 177.200 176.117 -0.134 0.000 1.048 374 I CA 0.950 62.204 61.300 -0.076 0.000 1.383 374 I CB 0.535 38.499 38.000 -0.060 0.000 1.412 374 I HN 0.666 nan 8.210 nan 0.000 0.531 375 G N 4.520 113.254 108.800 -0.110 0.000 2.369 375 G HA2 0.017 3.977 3.960 0.001 0.000 0.307 375 G HA3 0.017 3.977 3.960 0.001 0.000 0.307 375 G C -1.426 173.414 174.900 -0.102 0.000 1.327 375 G CA -0.982 44.034 45.100 -0.141 0.000 0.963 375 G HN 0.510 nan 8.290 nan 0.000 0.590 376 E N 0.651 120.784 120.200 -0.111 0.000 2.217 376 E HA 0.318 4.669 4.350 0.001 0.000 0.279 376 E C 0.337 176.915 176.600 -0.037 0.000 1.068 376 E CA -0.180 56.180 56.400 -0.067 0.000 0.882 376 E CB 0.819 30.471 29.700 -0.081 0.000 1.039 376 E HN 0.355 nan 8.360 nan 0.000 0.418 377 R N 3.585 124.083 120.500 -0.003 0.000 2.316 377 R HA 0.301 4.642 4.340 0.001 0.000 0.314 377 R C 0.176 176.519 176.300 0.071 0.000 1.069 377 R CA 0.110 56.229 56.100 0.031 0.000 0.959 377 R CB -0.041 30.277 30.300 0.030 0.000 0.987 377 R HN 0.516 nan 8.270 nan 0.000 0.446 378 I N -0.770 119.867 120.570 0.112 0.000 2.994 378 I HA 0.546 4.717 4.170 0.001 0.000 0.306 378 I C -0.786 175.457 176.117 0.209 0.000 1.195 378 I CA -1.284 60.127 61.300 0.186 0.000 1.001 378 I CB 2.077 40.256 38.000 0.298 0.000 1.244 378 I HN 0.387 nan 8.210 nan 0.000 0.437 379 I N 3.964 124.669 120.570 0.226 0.000 2.412 379 I HA 0.487 4.657 4.170 0.001 0.000 0.296 379 I C -0.773 175.535 176.117 0.319 0.000 0.987 379 I CA -1.039 60.400 61.300 0.231 0.000 1.180 379 I CB 2.113 40.205 38.000 0.153 0.000 1.340 379 I HN 0.317 nan 8.210 nan 0.000 0.455 380 V N 5.905 126.048 119.914 0.381 0.000 2.376 380 V HA 0.787 4.908 4.120 0.001 0.000 0.287 380 V C -0.075 176.263 176.094 0.407 0.000 1.015 380 V CA -0.320 62.261 62.300 0.468 0.000 0.834 380 V CB 1.184 33.352 31.823 0.576 0.000 1.001 380 V HN 0.840 nan 8.190 nan 0.000 0.428 381 A N 3.569 126.502 122.820 0.187 0.000 2.556 381 A HA 1.079 5.400 4.320 0.001 0.000 0.294 381 A C -0.061 177.326 177.584 -0.329 0.000 1.091 381 A CA -0.050 51.860 52.037 -0.213 0.000 0.704 381 A CB 2.276 21.221 19.000 -0.092 0.000 1.300 381 A HN 1.435 nan 8.150 nan 0.000 0.406 382 G N -0.259 108.091 108.800 -0.750 0.000 2.341 382 G HA2 0.552 4.513 3.960 0.001 0.000 0.299 382 G HA3 0.552 4.513 3.960 0.001 0.000 0.299 382 G C -1.617 173.155 174.900 -0.213 0.000 1.274 382 G CA -0.691 44.242 45.100 -0.278 0.000 0.853 382 G HN 0.747 nan 8.290 nan 0.000 0.493 383 R N -0.950 119.507 120.500 -0.072 0.000 2.750 383 R HA 0.665 5.006 4.340 0.001 0.000 0.281 383 R C -1.356 174.919 176.300 -0.042 0.000 0.972 383 R CA -0.630 55.346 56.100 -0.205 0.000 0.912 383 R CB 2.424 32.424 30.300 -0.499 0.000 1.187 383 R HN 0.365 nan 8.270 nan 0.000 0.464 384 V N 4.935 124.833 119.914 -0.026 0.000 2.328 384 V HA 0.354 4.475 4.120 0.001 0.000 0.278 384 V C 0.020 176.085 176.094 -0.047 0.000 1.021 384 V CA -0.538 61.759 62.300 -0.006 0.000 0.838 384 V CB 1.193 33.049 31.823 0.055 0.000 0.999 384 V HN 0.561 nan 8.190 nan 0.000 0.447 385 V N 1.526 121.412 119.914 -0.047 0.000 3.113 385 V HA 0.838 4.959 4.120 0.001 0.000 0.316 385 V C -0.500 175.599 176.094 0.007 0.000 1.125 385 V CA -0.876 61.408 62.300 -0.027 0.000 1.026 385 V CB 2.223 34.019 31.823 -0.045 0.000 1.080 385 V HN 0.747 nan 8.190 nan 0.000 0.444 386 D N 0.293 120.718 120.400 0.042 0.000 2.478 386 D HA 0.255 4.896 4.640 0.001 0.000 0.263 386 D C 0.728 177.036 176.300 0.013 0.000 1.153 386 D CA -0.438 53.603 54.000 0.070 0.000 1.038 386 D CB 1.107 42.000 40.800 0.156 0.000 1.120 386 D HN 0.615 nan 8.370 nan 0.000 0.564 387 Q N -1.302 118.462 119.800 -0.060 0.000 2.364 387 Q HA -0.122 4.219 4.340 0.001 0.000 0.207 387 Q C 0.816 176.672 176.000 -0.241 0.000 0.970 387 Q CA 1.073 56.752 55.803 -0.207 0.000 0.888 387 Q CB -0.277 28.267 28.738 -0.323 0.000 0.951 387 Q HN 0.524 nan 8.270 nan 0.000 0.469 388 Y N -0.775 119.515 120.300 -0.017 0.000 2.490 388 Y HA 0.186 4.737 4.550 0.002 0.000 0.281 388 Y C 1.539 177.426 175.900 -0.022 0.000 1.174 388 Y CA 0.420 58.508 58.100 -0.021 0.000 1.295 388 Y CB 0.390 38.838 38.460 -0.020 0.000 1.062 388 Y HN 0.163 nan 8.280 nan 0.000 0.522 389 G N 0.971 109.822 108.800 0.086 0.000 2.143 389 G HA2 -0.348 3.613 3.960 0.001 0.000 0.248 389 G HA3 -0.348 3.613 3.960 0.001 0.000 0.248 389 G C 0.240 175.163 174.900 0.039 0.000 0.991 389 G CA 0.257 45.380 45.100 0.038 0.000 0.689 389 G HN 0.412 nan 8.290 nan 0.000 0.522 390 K N 0.888 121.329 120.400 0.069 0.000 2.234 390 K HA 0.540 4.861 4.320 0.001 0.000 0.282 390 K C -2.278 174.335 176.600 0.022 0.000 1.039 390 K CA -1.921 54.392 56.287 0.044 0.000 0.928 390 K CB 1.220 33.756 32.500 0.060 0.000 1.039 390 K HN 0.029 nan 8.250 nan 0.000 0.470 391 P HA -0.051 nan 4.420 nan 0.000 0.269 391 P C -1.137 176.165 177.300 0.003 0.000 1.215 391 P CA -0.415 62.665 63.100 -0.033 0.000 0.780 391 P CB 0.675 32.344 31.700 -0.050 0.000 0.898 392 V N 3.988 123.903 119.914 0.002 0.000 2.289 392 V HA 0.303 4.424 4.120 0.001 0.000 0.272 392 V C -2.008 174.107 176.094 0.035 0.000 1.026 392 V CA -1.670 60.652 62.300 0.036 0.000 0.807 392 V CB 1.100 32.955 31.823 0.053 0.000 1.044 392 V HN 0.570 nan 8.190 nan 0.000 0.443 393 P HA 0.334 nan 4.420 nan 0.000 0.284 393 P C -0.254 177.074 177.300 0.046 0.000 1.258 393 P CA -0.402 62.719 63.100 0.036 0.000 0.824 393 P CB 0.704 32.422 31.700 0.030 0.000 1.038 394 N N -2.333 116.393 118.700 0.044 0.000 2.725 394 N HA -0.141 4.600 4.740 0.001 0.000 0.251 394 N C -0.412 175.156 175.510 0.095 0.000 1.031 394 N CA 0.786 53.867 53.050 0.053 0.000 0.720 394 N CB -1.675 36.834 38.487 0.036 0.000 0.930 394 N HN 0.469 nan 8.380 nan 0.000 0.543 395 T N 0.193 114.807 114.554 0.100 0.000 2.885 395 T HA 0.564 4.915 4.350 0.001 0.000 0.285 395 T C -0.691 174.103 174.700 0.156 0.000 1.019 395 T CA -0.734 61.454 62.100 0.147 0.000 1.010 395 T CB 1.161 70.098 68.868 0.115 0.000 1.022 395 T HN 0.215 nan 8.240 nan 0.000 0.466 396 L N 5.551 126.903 121.223 0.215 0.000 2.313 396 L HA 0.551 4.892 4.340 0.001 0.000 0.282 396 L C -0.931 176.000 176.870 0.103 0.000 1.092 396 L CA 0.062 54.985 54.840 0.139 0.000 0.831 396 L CB 0.488 42.550 42.059 0.004 0.000 1.159 396 L HN 0.376 nan 8.230 nan 0.000 0.442 397 V N 5.334 125.314 119.914 0.109 0.000 2.357 397 V HA 0.475 4.596 4.120 0.001 0.000 0.284 397 V C -0.174 176.035 176.094 0.193 0.000 1.018 397 V CA -0.693 61.693 62.300 0.142 0.000 0.841 397 V CB 1.212 33.093 31.823 0.097 0.000 0.991 397 V HN 0.755 nan 8.190 nan 0.000 0.437 398 E N 5.048 125.300 120.200 0.088 0.000 2.212 398 E HA 0.823 5.174 4.350 0.001 0.000 0.268 398 E C -0.679 175.810 176.600 -0.185 0.000 0.902 398 E CA -0.822 55.596 56.400 0.030 0.000 0.779 398 E CB 2.385 32.127 29.700 0.070 0.000 1.172 398 E HN 0.749 nan 8.360 nan 0.000 0.409 399 M N 0.398 119.796 119.600 -0.337 0.000 2.531 399 M HA 0.764 5.244 4.480 0.001 0.000 0.286 399 M C -1.859 174.397 176.300 -0.073 0.000 1.232 399 M CA -0.706 54.248 55.300 -0.575 0.000 0.877 399 M CB 1.373 33.124 32.600 -1.416 0.000 1.726 399 M HN 0.601 nan 8.290 nan 0.000 0.463 400 W N 0.770 121.918 121.300 -0.254 0.000 3.213 400 W HA 0.835 5.496 4.660 0.002 0.000 0.318 400 W C -1.920 174.620 176.519 0.035 0.000 1.248 400 W CA -0.404 56.878 57.345 -0.104 0.000 1.187 400 W CB 0.886 30.311 29.460 -0.059 0.000 1.403 400 W HN 1.207 nan 8.180 nan 0.000 0.556 401 Q N 1.665 121.568 119.800 0.171 0.000 2.804 401 Q HA 0.742 5.083 4.340 0.001 0.000 0.302 401 Q C -1.483 174.443 176.000 -0.124 0.000 0.885 401 Q CA -1.099 54.712 55.803 0.013 0.000 0.759 401 Q CB 1.263 29.960 28.738 -0.068 0.000 1.465 401 Q HN 1.022 nan 8.270 nan 0.000 0.432 402 A N 1.017 123.489 122.820 -0.581 0.000 2.240 402 A HA 0.631 4.952 4.320 0.001 0.000 0.292 402 A C -0.240 177.184 177.584 -0.266 0.000 1.121 402 A CA -0.034 51.566 52.037 -0.729 0.000 0.851 402 A CB 0.035 18.380 19.000 -1.092 0.000 1.167 402 A HN 0.830 nan 8.150 nan 0.000 0.503 403 N N -0.916 117.617 118.700 -0.279 0.000 2.366 403 N HA 0.388 5.129 4.740 0.001 0.000 0.277 403 N C 0.885 176.167 175.510 -0.380 0.000 1.275 403 N CA 0.196 52.950 53.050 -0.493 0.000 0.964 403 N CB 0.117 38.386 38.487 -0.362 0.000 1.167 403 N HN 0.646 nan 8.380 nan 0.000 0.568 404 A N -1.101 121.479 122.820 -0.399 0.000 2.032 404 A HA -0.026 4.295 4.320 0.001 0.000 0.221 404 A C 1.775 179.278 177.584 -0.134 0.000 1.165 404 A CA 1.828 53.709 52.037 -0.260 0.000 0.645 404 A CB -1.504 17.356 19.000 -0.234 0.000 0.807 404 A HN 0.834 nan 8.150 nan 0.000 0.453 405 G N -2.548 106.194 108.800 -0.097 0.000 3.088 405 G HA2 0.391 4.351 3.960 0.001 0.000 0.217 405 G HA3 0.391 4.351 3.960 0.001 0.000 0.217 405 G C 1.081 176.072 174.900 0.152 0.000 1.159 405 G CA 0.471 45.581 45.100 0.017 0.000 0.760 405 G HN 1.610 nan 8.290 nan 0.000 0.550 406 G N -0.265 108.577 108.800 0.071 0.000 2.136 406 G HA2 -0.265 3.695 3.960 0.001 0.000 0.242 406 G HA3 -0.265 3.695 3.960 0.001 0.000 0.242 406 G C 0.337 175.263 174.900 0.043 0.000 0.989 406 G CA 0.306 45.493 45.100 0.145 0.000 0.682 406 G HN 0.726 nan 8.290 nan 0.000 0.522 407 R N -0.053 120.436 120.500 -0.018 0.000 2.265 407 R HA 0.656 4.997 4.340 0.001 0.000 0.319 407 R C -0.381 175.845 176.300 -0.123 0.000 1.006 407 R CA -0.791 55.312 56.100 0.004 0.000 0.880 407 R CB 0.197 30.502 30.300 0.008 0.000 1.077 407 R HN 0.168 nan 8.270 nan 0.000 0.454 408 Y N 2.440 122.707 120.300 -0.055 0.000 2.310 408 Y HA 0.323 4.874 4.550 0.001 0.000 0.326 408 Y C 0.840 176.749 175.900 0.015 0.000 1.151 408 Y CA -0.360 57.725 58.100 -0.026 0.000 1.195 408 Y CB 1.243 39.662 38.460 -0.069 0.000 1.210 408 Y HN 0.403 nan 8.280 nan 0.000 0.483 409 R N 3.730 124.327 120.500 0.162 0.000 3.266 409 R HA 0.121 4.461 4.340 0.001 0.000 0.224 409 R C -1.335 175.036 176.300 0.118 0.000 1.525 409 R CA 0.055 56.188 56.100 0.055 0.000 1.364 409 R CB -0.549 29.679 30.300 -0.120 0.000 1.276 409 R HN 0.648 nan 8.270 nan 0.000 0.660 410 H N 1.692 120.785 119.070 0.038 0.000 3.026 410 H HA 0.059 4.616 4.556 0.002 0.000 0.352 410 H C 0.003 175.335 175.328 0.006 0.000 1.090 410 H CA -0.711 55.340 56.048 0.004 0.000 1.268 410 H CB 1.647 31.395 29.762 -0.025 0.000 1.816 410 H HN 0.360 nan 8.280 nan 0.000 0.518 411 K N 3.525 124.034 120.400 0.181 0.000 2.107 411 K HA -0.232 4.089 4.320 0.001 0.000 0.211 411 K C 0.334 177.085 176.600 0.253 0.000 1.049 411 K CA 2.375 58.756 56.287 0.158 0.000 0.927 411 K CB -0.043 32.453 32.500 -0.007 0.000 0.714 411 K HN 0.651 nan 8.250 nan 0.000 0.452 412 N N 0.376 119.349 118.700 0.455 0.000 2.463 412 N HA -0.079 4.662 4.740 0.001 0.000 0.181 412 N C -0.375 175.143 175.510 0.014 0.000 1.078 412 N CA -0.026 53.087 53.050 0.105 0.000 0.902 412 N CB 0.105 38.570 38.487 -0.036 0.000 0.970 412 N HN 0.220 nan 8.380 nan 0.000 0.451 413 D N 1.062 121.492 120.400 0.051 0.000 2.339 413 D HA 0.083 4.724 4.640 0.001 0.000 0.241 413 D C 0.041 176.401 176.300 0.101 0.000 1.183 413 D CA -0.201 53.836 54.000 0.062 0.000 0.859 413 D CB 0.501 41.359 40.800 0.097 0.000 1.067 413 D HN -0.062 nan 8.370 nan 0.000 0.484 414 R N 3.639 124.204 120.500 0.108 0.000 2.633 414 R HA 0.069 4.410 4.340 0.001 0.000 0.348 414 R C -0.199 176.193 176.300 0.153 0.000 1.100 414 R CA -0.725 55.437 56.100 0.103 0.000 1.068 414 R CB -1.073 29.272 30.300 0.076 0.000 1.351 414 R HN 0.428 nan 8.270 nan 0.000 0.575 415 Y N 2.186 122.513 120.300 0.045 0.000 2.497 415 Y HA -0.020 4.531 4.550 0.002 0.000 0.334 415 Y C 1.653 177.583 175.900 0.050 0.000 1.199 415 Y CA -0.808 57.324 58.100 0.053 0.000 1.425 415 Y CB 0.867 39.371 38.460 0.074 0.000 1.291 415 Y HN 0.147 nan 8.280 nan 0.000 0.562 416 L N 3.942 124.950 121.223 -0.359 0.000 2.362 416 L HA 0.171 4.512 4.340 0.001 0.000 0.219 416 L C 0.678 177.247 176.870 -0.502 0.000 1.134 416 L CA 0.935 55.565 54.840 -0.349 0.000 0.807 416 L CB -0.801 41.177 42.059 -0.136 0.000 0.927 416 L HN 0.686 nan 8.230 nan 0.000 0.447 417 A N 2.257 124.498 122.820 -0.966 0.000 2.440 417 A HA 0.463 4.784 4.320 0.001 0.000 0.251 417 A C -2.167 175.265 177.584 -0.253 0.000 1.089 417 A CA -1.141 50.588 52.037 -0.513 0.000 0.779 417 A CB -0.472 18.267 19.000 -0.435 0.000 1.022 417 A HN 0.288 nan 8.150 nan 0.000 0.492 418 P HA 0.283 nan 4.420 nan 0.000 0.274 418 P C -0.413 176.856 177.300 -0.052 0.000 1.237 418 P CA -0.251 62.802 63.100 -0.079 0.000 0.793 418 P CB 0.669 32.335 31.700 -0.056 0.000 0.977 419 L N 1.187 122.397 121.223 -0.022 0.000 2.453 419 L HA 0.226 4.567 4.340 0.001 0.000 0.261 419 L C 1.006 177.880 176.870 0.007 0.000 1.179 419 L CA -0.024 54.815 54.840 -0.002 0.000 0.813 419 L CB 0.108 42.178 42.059 0.018 0.000 1.110 419 L HN 0.374 nan 8.230 nan 0.000 0.466 420 D N 2.463 122.876 120.400 0.023 0.000 2.392 420 D HA 0.203 4.844 4.640 0.001 0.000 0.228 420 D C -1.714 174.653 176.300 0.112 0.000 1.074 420 D CA -2.171 51.857 54.000 0.046 0.000 0.838 420 D CB 1.688 42.492 40.800 0.007 0.000 1.067 420 D HN 0.136 nan 8.370 nan 0.000 0.511 421 P HA -0.115 nan 4.420 nan 0.000 0.220 421 P C -0.058 177.408 177.300 0.277 0.000 1.144 421 P CA 1.033 64.239 63.100 0.176 0.000 0.800 421 P CB 0.238 32.004 31.700 0.110 0.000 0.772 422 N N -2.068 116.783 118.700 0.251 0.000 2.273 422 N HA 0.192 4.933 4.740 0.001 0.000 0.231 422 N C -0.631 175.107 175.510 0.380 0.000 1.134 422 N CA -0.297 52.935 53.050 0.304 0.000 0.856 422 N CB 0.034 38.626 38.487 0.175 0.000 1.068 422 N HN 0.067 nan 8.380 nan 0.000 0.510 423 F N -0.681 119.312 119.950 0.072 0.000 2.547 423 F HA 0.601 5.129 4.527 0.001 0.000 0.316 423 F C 0.851 176.240 175.800 -0.684 0.000 1.121 423 F CA -0.870 57.040 58.000 -0.150 0.000 0.911 423 F CB 1.532 40.459 39.000 -0.121 0.000 1.179 423 F HN -0.081 nan 8.300 nan 0.000 0.443 424 G N 1.623 109.654 108.800 -1.281 0.000 2.662 424 G HA2 0.376 4.336 3.960 0.001 0.000 0.207 424 G HA3 0.376 4.336 3.960 0.001 0.000 0.207 424 G C 0.949 175.302 174.900 -0.911 0.000 1.154 424 G CA 0.228 44.552 45.100 -1.292 0.000 0.837 424 G HN 1.764 nan 8.290 nan 0.000 0.580 425 G N -1.191 106.889 108.800 -1.199 0.000 2.131 425 G HA2 -0.069 3.891 3.960 0.001 0.000 0.201 425 G HA3 -0.069 3.891 3.960 0.001 0.000 0.201 425 G C -0.158 174.602 174.900 -0.234 0.000 1.000 425 G CA 0.073 44.761 45.100 -0.687 0.000 0.680 425 G HN 1.035 nan 8.290 nan 0.000 0.514 426 V N -0.396 119.381 119.914 -0.228 0.000 2.680 426 V HA 0.974 5.095 4.120 0.001 0.000 0.309 426 V C 0.623 176.675 176.094 -0.069 0.000 1.052 426 V CA -0.026 62.225 62.300 -0.082 0.000 0.908 426 V CB 1.865 33.659 31.823 -0.048 0.000 1.001 426 V HN 1.185 nan 8.190 nan 0.000 0.431 427 G N 3.297 112.055 108.800 -0.071 0.000 2.704 427 G HA2 0.847 4.808 3.960 0.001 0.000 0.293 427 G HA3 0.847 4.808 3.960 0.001 0.000 0.293 427 G C -1.452 173.540 174.900 0.154 0.000 1.421 427 G CA -1.010 44.127 45.100 0.061 0.000 0.870 427 G HN 0.876 nan 8.290 nan 0.000 0.492 428 R N -1.627 119.162 120.500 0.482 0.000 2.643 428 R HA 0.792 5.133 4.340 0.001 0.000 0.269 428 R C -1.373 175.159 176.300 0.386 0.000 1.037 428 R CA -0.840 55.524 56.100 0.441 0.000 0.894 428 R CB 1.447 31.934 30.300 0.311 0.000 1.238 428 R HN 0.939 nan 8.270 nan 0.000 0.459 429 C N 2.558 121.958 119.300 0.166 0.000 3.006 429 C HA 0.618 5.079 4.460 0.001 0.000 0.359 429 C C -1.532 173.319 174.990 -0.231 0.000 1.103 429 C CA -0.759 58.123 59.018 -0.227 0.000 1.286 429 C CB 1.466 28.904 27.740 -0.503 0.000 1.694 429 C HN 0.932 nan 8.230 nan 0.000 0.511 430 L N 5.569 126.528 121.223 -0.441 0.000 2.275 430 L HA 0.647 4.988 4.340 0.001 0.000 0.288 430 L C 0.995 177.789 176.870 -0.127 0.000 1.046 430 L CA 0.638 55.323 54.840 -0.257 0.000 0.805 430 L CB 1.780 43.597 42.059 -0.403 0.000 1.193 430 L HN 0.946 nan 8.230 nan 0.000 0.426 431 T N 0.491 115.041 114.554 -0.006 0.000 2.900 431 T HA 0.282 4.633 4.350 0.001 0.000 0.307 431 T C 0.118 174.830 174.700 0.020 0.000 1.065 431 T CA -0.498 61.631 62.100 0.047 0.000 1.105 431 T CB 0.515 69.438 68.868 0.090 0.000 0.979 431 T HN 0.700 nan 8.240 nan 0.000 0.544 432 D N 1.236 121.663 120.400 0.045 0.000 2.425 432 D HA 0.224 4.865 4.640 0.001 0.000 0.274 432 D C 1.485 177.817 176.300 0.053 0.000 1.242 432 D CA -0.659 53.365 54.000 0.041 0.000 1.060 432 D CB -0.309 40.522 40.800 0.053 0.000 1.112 432 D HN 0.382 nan 8.370 nan 0.000 0.561 433 S N -1.178 114.556 115.700 0.055 0.000 2.383 433 S HA -0.133 4.338 4.470 0.001 0.000 0.229 433 S C 0.992 175.627 174.600 0.057 0.000 1.030 433 S CA 1.208 59.438 58.200 0.050 0.000 1.002 433 S CB -0.346 62.883 63.200 0.048 0.000 0.829 433 S HN 0.473 nan 8.310 nan 0.000 0.467 434 D N -0.070 120.391 120.400 0.103 0.000 2.328 434 D HA 0.224 4.864 4.640 0.001 0.000 0.221 434 D C 1.221 177.459 176.300 -0.104 0.000 1.072 434 D CA 0.494 54.544 54.000 0.083 0.000 0.850 434 D CB 0.352 41.321 40.800 0.282 0.000 0.922 434 D HN 0.488 nan 8.370 nan 0.000 0.516 435 G N 1.036 109.804 108.800 -0.052 0.000 2.143 435 G HA2 -0.302 3.659 3.960 0.001 0.000 0.248 435 G HA3 -0.302 3.659 3.960 0.001 0.000 0.248 435 G C -0.057 174.762 174.900 -0.134 0.000 0.991 435 G CA -0.075 44.966 45.100 -0.099 0.000 0.689 435 G HN 0.304 nan 8.290 nan 0.000 0.522 436 Y N -0.109 120.211 120.300 0.033 0.000 2.299 436 Y HA 0.598 5.149 4.550 0.001 0.000 0.326 436 Y C 0.654 176.574 175.900 0.033 0.000 1.164 436 Y CA -0.252 57.844 58.100 -0.007 0.000 1.234 436 Y CB 0.755 39.177 38.460 -0.064 0.000 1.219 436 Y HN 0.450 nan 8.280 nan 0.000 0.497 437 Y N -0.979 119.399 120.300 0.130 0.000 2.609 437 Y HA 0.858 5.408 4.550 0.001 0.000 0.342 437 Y C -1.030 174.862 175.900 -0.013 0.000 1.058 437 Y CA -1.547 56.545 58.100 -0.014 0.000 1.055 437 Y CB 1.797 40.263 38.460 0.010 0.000 1.292 437 Y HN 0.515 nan 8.280 nan 0.000 0.476 438 S N 0.928 116.589 115.700 -0.064 0.000 2.556 438 S HA 0.749 5.220 4.470 0.001 0.000 0.280 438 S C -2.001 172.479 174.600 -0.201 0.000 1.141 438 S CA -0.777 57.388 58.200 -0.058 0.000 0.883 438 S CB 0.886 64.068 63.200 -0.029 0.000 1.103 438 S HN 0.657 nan 8.310 nan 0.000 0.453 439 F N 0.861 121.024 119.950 0.355 0.000 2.588 439 F HA 0.743 5.271 4.527 0.001 0.000 0.314 439 F C 0.317 176.242 175.800 0.208 0.000 1.069 439 F CA -0.725 57.445 58.000 0.284 0.000 0.931 439 F CB 2.135 41.290 39.000 0.259 0.000 1.260 439 F HN 0.738 nan 8.300 nan 0.000 0.465 440 R N 1.340 122.043 120.500 0.340 0.000 2.513 440 R HA 0.693 5.034 4.340 0.001 0.000 0.301 440 R C -1.150 175.278 176.300 0.214 0.000 0.968 440 R CA 0.009 56.240 56.100 0.217 0.000 0.872 440 R CB 1.999 32.373 30.300 0.124 0.000 1.177 440 R HN 0.905 nan 8.270 nan 0.000 0.444 441 T N 2.858 117.538 114.554 0.211 0.000 2.637 441 T HA 0.505 4.856 4.350 0.001 0.000 0.303 441 T C -1.410 173.377 174.700 0.145 0.000 1.288 441 T CA -0.552 61.684 62.100 0.227 0.000 1.040 441 T CB 0.737 69.749 68.868 0.240 0.000 1.644 441 T HN 0.520 nan 8.240 nan 0.000 0.480 442 I N 0.003 120.619 120.570 0.078 0.000 2.693 442 I HA 0.718 4.889 4.170 0.001 0.000 0.303 442 I C -0.304 175.728 176.117 -0.142 0.000 1.025 442 I CA -1.071 60.173 61.300 -0.093 0.000 1.086 442 I CB 1.425 39.277 38.000 -0.246 0.000 1.268 442 I HN 0.588 nan 8.210 nan 0.000 0.440 443 K N 5.286 125.567 120.400 -0.198 0.000 2.379 443 K HA 0.382 4.703 4.320 0.001 0.000 0.284 443 K C -2.311 174.086 176.600 -0.337 0.000 1.044 443 K CA -1.451 54.623 56.287 -0.354 0.000 0.974 443 K CB 0.512 32.699 32.500 -0.522 0.000 0.962 443 K HN 0.489 nan 8.250 nan 0.000 0.474 444 P HA 0.069 nan 4.420 nan 0.000 0.272 444 P C -0.300 176.881 177.300 -0.198 0.000 1.223 444 P CA -0.307 62.646 63.100 -0.245 0.000 0.784 444 P CB 0.925 32.501 31.700 -0.207 0.000 0.923 445 G N 1.697 110.428 108.800 -0.114 0.000 2.437 445 G HA2 0.548 4.509 3.960 0.001 0.000 0.319 445 G HA3 0.548 4.509 3.960 0.001 0.000 0.319 445 G C -2.617 172.368 174.900 0.140 0.000 1.158 445 G CA -1.603 43.493 45.100 -0.008 0.000 0.899 445 G HN 0.332 nan 8.290 nan 0.000 0.502 446 P HA 0.255 nan 4.420 nan 0.000 0.272 446 P C -1.345 176.225 177.300 0.450 0.000 1.240 446 P CA 0.010 63.264 63.100 0.258 0.000 0.791 446 P CB 0.492 32.322 31.700 0.217 0.000 0.978 447 Y N -2.857 117.618 120.300 0.292 0.000 2.544 447 Y HA 0.665 5.216 4.550 0.002 0.000 0.342 447 Y C -3.074 172.705 175.900 -0.202 0.000 1.062 447 Y CA -3.426 54.693 58.100 0.032 0.000 1.023 447 Y CB 0.565 38.982 38.460 -0.071 0.000 1.308 447 Y HN 0.166 nan 8.280 nan 0.000 0.457 448 P HA 0.171 nan 4.420 nan 0.000 0.278 448 P C -1.122 176.027 177.300 -0.252 0.000 1.238 448 P CA 0.267 62.690 63.100 -1.129 0.000 0.794 448 P CB 1.045 31.801 31.700 -1.572 0.000 0.955 449 W N 1.761 122.786 121.300 -0.458 0.000 3.217 449 W HA 0.400 5.061 4.660 0.001 0.000 0.323 449 W C -0.923 175.495 176.519 -0.168 0.000 1.216 449 W CA -1.245 55.983 57.345 -0.196 0.000 1.194 449 W CB 0.533 29.942 29.460 -0.085 0.000 1.397 449 W HN 0.231 nan 8.180 nan 0.000 0.537 450 R N 2.988 123.456 120.500 -0.054 0.000 3.247 450 R HA 0.038 4.379 4.340 0.001 0.000 0.212 450 R C 0.039 176.134 176.300 -0.341 0.000 1.604 450 R CA 0.238 56.221 56.100 -0.196 0.000 1.279 450 R CB -0.225 30.039 30.300 -0.060 0.000 1.277 450 R HN 0.532 nan 8.270 nan 0.000 0.669 451 N N 0.392 118.666 118.700 -0.710 0.000 2.690 451 N HA 0.123 4.864 4.740 0.001 0.000 0.187 451 N C 0.703 175.956 175.510 -0.427 0.000 1.295 451 N CA 0.266 52.891 53.050 -0.710 0.000 1.100 451 N CB 0.153 37.769 38.487 -1.452 0.000 1.336 451 N HN 0.300 nan 8.380 nan 0.000 0.458 452 G N -0.471 108.068 108.800 -0.436 0.000 2.621 452 G HA2 0.284 4.245 3.960 0.001 0.000 0.271 452 G HA3 0.284 4.245 3.960 0.001 0.000 0.271 452 G C -1.811 172.943 174.900 -0.244 0.000 1.236 452 G CA -0.705 44.247 45.100 -0.246 0.000 0.958 452 G HN 0.359 nan 8.290 nan 0.000 0.512 453 P HA -0.000 nan 4.420 nan 0.000 0.226 453 P C 0.495 177.733 177.300 -0.104 0.000 1.153 453 P CA 0.974 64.005 63.100 -0.115 0.000 0.777 453 P CB 0.368 32.030 31.700 -0.064 0.000 0.794 454 N N -0.234 118.410 118.700 -0.093 0.000 2.646 454 N HA 0.076 4.817 4.740 0.001 0.000 0.296 454 N C -1.392 174.135 175.510 0.030 0.000 1.886 454 N CA -0.181 52.877 53.050 0.013 0.000 0.855 454 N CB -0.205 38.350 38.487 0.113 0.000 1.336 454 N HN -0.262 nan 8.380 nan 0.000 0.496 455 D N 0.214 120.473 120.400 -0.236 0.000 2.177 455 D HA 0.345 4.986 4.640 0.001 0.000 0.247 455 D C -0.628 175.551 176.300 -0.202 0.000 1.063 455 D CA 0.232 54.093 54.000 -0.230 0.000 0.867 455 D CB 0.715 41.114 40.800 -0.669 0.000 1.168 455 D HN 0.216 nan 8.370 nan 0.000 0.445 456 W N 2.050 123.429 121.300 0.131 0.000 2.715 456 W HA 0.309 4.970 4.660 0.002 0.000 0.331 456 W C 0.188 176.762 176.519 0.090 0.000 1.031 456 W CA -0.910 56.516 57.345 0.135 0.000 1.237 456 W CB 1.082 30.555 29.460 0.022 0.000 1.378 456 W HN -0.114 nan 8.180 nan 0.000 0.454 457 R N 3.418 123.925 120.500 0.013 0.000 2.491 457 R HA 0.245 4.586 4.340 0.001 0.000 0.283 457 R C -2.181 174.104 176.300 -0.025 0.000 1.072 457 R CA -1.984 53.954 56.100 -0.270 0.000 1.048 457 R CB -0.123 29.669 30.300 -0.846 0.000 0.983 457 R HN 0.132 nan 8.270 nan 0.000 0.450 458 P HA 0.019 nan 4.420 nan 0.000 0.270 458 P C -0.576 176.891 177.300 0.278 0.000 1.223 458 P CA -0.322 62.861 63.100 0.137 0.000 0.785 458 P CB 0.418 32.182 31.700 0.106 0.000 0.923 459 A N 2.648 125.605 122.820 0.229 0.000 2.546 459 A HA 0.301 4.622 4.320 0.001 0.000 0.243 459 A C 0.499 178.290 177.584 0.345 0.000 1.063 459 A CA 0.524 52.683 52.037 0.203 0.000 0.757 459 A CB -0.815 18.208 19.000 0.038 0.000 0.991 459 A HN 0.821 nan 8.150 nan 0.000 0.503 460 H N -0.102 119.028 119.070 0.100 0.000 3.042 460 H HA 0.612 5.169 4.556 0.001 0.000 0.346 460 H C -1.907 173.295 175.328 -0.209 0.000 1.294 460 H CA -1.215 54.713 56.048 -0.200 0.000 1.141 460 H CB 0.858 30.280 29.762 -0.566 0.000 1.872 460 H HN 0.434 nan 8.280 nan 0.000 0.541 461 I N 2.669 123.008 120.570 -0.384 0.000 2.406 461 I HA 0.174 4.345 4.170 0.001 0.000 0.290 461 I C 0.103 175.993 176.117 -0.380 0.000 0.999 461 I CA -0.657 60.451 61.300 -0.321 0.000 1.124 461 I CB 1.379 39.299 38.000 -0.132 0.000 1.289 461 I HN 0.424 nan 8.210 nan 0.000 0.441 462 H N 5.944 124.672 119.070 -0.571 0.000 2.683 462 H HA 0.307 4.864 4.556 0.002 0.000 0.339 462 H C -1.049 173.838 175.328 -0.734 0.000 1.081 462 H CA 0.418 55.930 56.048 -0.894 0.000 1.432 462 H CB 1.074 29.537 29.762 -2.166 0.000 1.462 462 H HN 0.304 nan 8.280 nan 0.000 0.557 463 F N 0.081 119.774 119.950 -0.428 0.000 2.546 463 F HA 0.469 4.998 4.527 0.002 0.000 0.320 463 F C 0.574 176.383 175.800 0.014 0.000 1.076 463 F CA -0.591 57.309 58.000 -0.167 0.000 0.928 463 F CB 2.448 41.417 39.000 -0.053 0.000 1.189 463 F HN 0.547 nan 8.300 nan 0.000 0.465 464 G N 2.838 111.798 108.800 0.267 0.000 2.707 464 G HA2 0.680 4.641 3.960 0.001 0.000 0.299 464 G HA3 0.680 4.641 3.960 0.001 0.000 0.299 464 G C -1.966 173.051 174.900 0.195 0.000 1.442 464 G CA -0.495 44.756 45.100 0.251 0.000 1.009 464 G HN 0.375 nan 8.290 nan 0.000 0.515 465 I N 1.664 122.335 120.570 0.168 0.000 2.466 465 I HA 0.304 4.475 4.170 0.001 0.000 0.289 465 I C 1.232 177.418 176.117 0.115 0.000 1.026 465 I CA -0.681 60.700 61.300 0.136 0.000 1.078 465 I CB 2.074 40.147 38.000 0.122 0.000 1.249 465 I HN 0.550 nan 8.210 nan 0.000 0.429 466 S N 4.122 119.899 115.700 0.130 0.000 2.329 466 S HA 0.396 4.866 4.470 0.001 0.000 0.215 466 S C 1.158 175.819 174.600 0.101 0.000 1.031 466 S CA 0.532 58.827 58.200 0.158 0.000 0.985 466 S CB -0.784 62.598 63.200 0.302 0.000 0.917 466 S HN 1.537 nan 8.310 nan 0.000 0.441 467 G N 1.731 110.591 108.800 0.101 0.000 2.782 467 G HA2 -0.128 3.833 3.960 0.001 0.000 0.228 467 G HA3 -0.128 3.833 3.960 0.001 0.000 0.228 467 G C -2.191 172.740 174.900 0.053 0.000 1.372 467 G CA -0.258 44.879 45.100 0.063 0.000 0.862 467 G HN 0.391 nan 8.290 nan 0.000 0.547 468 P HA 0.145 nan 4.420 nan 0.000 0.233 468 P C 0.767 178.061 177.300 -0.009 0.000 1.167 468 P CA 1.805 64.943 63.100 0.063 0.000 0.770 468 P CB 0.074 31.890 31.700 0.193 0.000 0.837 469 S N -1.425 114.183 115.700 -0.154 0.000 2.615 469 S HA 0.342 4.813 4.470 0.001 0.000 0.269 469 S C 0.842 175.330 174.600 -0.187 0.000 1.161 469 S CA -0.734 57.345 58.200 -0.202 0.000 0.817 469 S CB 0.257 63.226 63.200 -0.386 0.000 1.131 469 S HN -0.047 nan 8.310 nan 0.000 0.467 470 I N -0.922 119.572 120.570 -0.126 0.000 2.614 470 I HA 0.195 4.366 4.170 0.001 0.000 0.258 470 I C 2.236 178.278 176.117 -0.124 0.000 1.189 470 I CA 1.226 62.479 61.300 -0.080 0.000 1.462 470 I CB -0.703 37.277 38.000 -0.033 0.000 1.092 470 I HN 0.686 nan 8.210 nan 0.000 0.442 471 A N 1.814 124.498 122.820 -0.227 0.000 1.969 471 A HA -0.157 4.164 4.320 0.001 0.000 0.218 471 A C 2.448 179.876 177.584 -0.260 0.000 1.169 471 A CA 2.267 54.153 52.037 -0.251 0.000 0.635 471 A CB -1.204 17.610 19.000 -0.309 0.000 0.810 471 A HN 0.649 nan 8.150 nan 0.000 0.445 472 T N -2.597 111.752 114.554 -0.342 0.000 3.057 472 T HA 0.140 4.491 4.350 0.001 0.000 0.254 472 T C 0.862 175.519 174.700 -0.071 0.000 1.094 472 T CA 0.501 62.482 62.100 -0.197 0.000 1.088 472 T CB -0.318 68.415 68.868 -0.224 0.000 0.934 472 T HN 0.335 nan 8.240 nan 0.000 0.497 473 K N 1.704 122.069 120.400 -0.058 0.000 2.527 473 K HA 0.328 4.649 4.320 0.001 0.000 0.278 473 K C -0.772 175.844 176.600 0.026 0.000 0.981 473 K CA -0.322 55.971 56.287 0.011 0.000 1.009 473 K CB 0.057 32.572 32.500 0.026 0.000 0.895 473 K HN 0.360 nan 8.250 nan 0.000 0.493 474 L N 4.734 125.995 121.223 0.065 0.000 2.505 474 L HA 0.557 4.898 4.340 0.001 0.000 0.259 474 L C -1.683 175.263 176.870 0.125 0.000 0.952 474 L CA -0.493 54.396 54.840 0.082 0.000 0.840 474 L CB 1.631 43.746 42.059 0.093 0.000 1.358 474 L HN 0.788 nan 8.230 nan 0.000 0.409 475 I N 3.201 123.852 120.570 0.134 0.000 2.474 475 I HA 0.700 4.871 4.170 0.001 0.000 0.294 475 I C -0.187 176.021 176.117 0.152 0.000 1.005 475 I CA -0.307 61.101 61.300 0.179 0.000 1.113 475 I CB 2.172 40.307 38.000 0.225 0.000 1.289 475 I HN 0.739 nan 8.210 nan 0.000 0.436 476 T N 4.276 118.913 114.554 0.138 0.000 2.648 476 T HA 0.465 4.816 4.350 0.001 0.000 0.304 476 T C -1.983 172.685 174.700 -0.052 0.000 1.312 476 T CA -0.524 61.620 62.100 0.073 0.000 1.023 476 T CB 1.855 70.791 68.868 0.114 0.000 1.612 476 T HN 0.622 nan 8.240 nan 0.000 0.487 477 Q N 0.965 120.640 119.800 -0.208 0.000 2.359 477 Q HA 0.609 4.950 4.340 0.001 0.000 0.274 477 Q C -1.390 174.142 176.000 -0.780 0.000 1.074 477 Q CA -0.770 54.704 55.803 -0.549 0.000 0.810 477 Q CB 3.043 31.283 28.738 -0.829 0.000 1.342 477 Q HN 0.646 nan 8.270 nan 0.000 0.427 478 L N 2.057 122.705 121.223 -0.958 0.000 2.307 478 L HA 0.536 4.877 4.340 0.001 0.000 0.282 478 L C -1.606 174.576 176.870 -1.147 0.000 1.051 478 L CA -0.420 53.659 54.840 -1.268 0.000 0.804 478 L CB 0.560 41.791 42.059 -1.379 0.000 1.197 478 L HN 0.604 nan 8.230 nan 0.000 0.431 479 Y N 3.122 123.048 120.300 -0.623 0.000 2.598 479 Y HA 0.532 5.084 4.550 0.002 0.000 0.340 479 Y C -0.762 174.794 175.900 -0.573 0.000 1.038 479 Y CA -0.573 57.277 58.100 -0.416 0.000 1.100 479 Y CB 1.563 39.902 38.460 -0.203 0.000 1.281 479 Y HN 0.336 nan 8.280 nan 0.000 0.488 480 F N 0.319 120.252 119.950 -0.029 0.000 2.436 480 F HA 0.278 4.806 4.527 0.001 0.000 0.340 480 F C 0.372 176.179 175.800 0.013 0.000 1.113 480 F CA -1.260 56.663 58.000 -0.127 0.000 1.022 480 F CB 1.233 40.045 39.000 -0.312 0.000 1.128 480 F HN 0.446 nan 8.300 nan 0.000 0.466 481 E N 1.942 122.296 120.200 0.256 0.000 2.708 481 E HA 0.187 4.538 4.350 0.001 0.000 0.260 481 E C 1.264 177.971 176.600 0.178 0.000 0.937 481 E CA 1.151 57.678 56.400 0.213 0.000 0.953 481 E CB 0.172 30.027 29.700 0.259 0.000 0.915 481 E HN 0.942 nan 8.360 nan 0.000 0.487 482 G N 4.022 112.887 108.800 0.108 0.000 2.212 482 G HA2 -0.319 3.642 3.960 0.001 0.000 0.266 482 G HA3 -0.319 3.642 3.960 0.001 0.000 0.266 482 G C 0.116 175.048 174.900 0.053 0.000 0.978 482 G CA 0.223 45.366 45.100 0.072 0.000 0.632 482 G HN 0.764 nan 8.290 nan 0.000 0.537 483 D N 1.590 122.032 120.400 0.069 0.000 2.451 483 D HA 0.207 4.848 4.640 0.001 0.000 0.254 483 D C 0.117 176.420 176.300 0.006 0.000 1.204 483 D CA -0.935 53.092 54.000 0.045 0.000 0.896 483 D CB 1.173 42.025 40.800 0.088 0.000 1.136 483 D HN 0.254 nan 8.370 nan 0.000 0.499 484 P HA -0.097 nan 4.420 nan 0.000 0.225 484 P C 1.685 178.964 177.300 -0.036 0.000 1.148 484 P CA 0.519 63.603 63.100 -0.026 0.000 0.779 484 P CB 0.367 32.048 31.700 -0.032 0.000 0.780 485 L N -1.038 120.166 121.223 -0.031 0.000 2.313 485 L HA -0.032 4.308 4.340 0.001 0.000 0.214 485 L C 2.583 179.416 176.870 -0.061 0.000 1.119 485 L CA 0.523 55.347 54.840 -0.025 0.000 0.809 485 L CB -0.609 41.455 42.059 0.008 0.000 0.933 485 L HN -0.130 nan 8.230 nan 0.000 0.449 486 I N 0.874 121.386 120.570 -0.097 0.000 2.151 486 I HA -0.226 3.945 4.170 0.001 0.000 0.243 486 I C -0.237 175.766 176.117 -0.190 0.000 1.080 486 I CA 1.476 62.652 61.300 -0.207 0.000 1.339 486 I CB -1.523 36.346 38.000 -0.219 0.000 1.039 486 I HN 0.257 nan 8.210 nan 0.000 0.409 487 P HA -0.102 nan 4.420 nan 0.000 0.233 487 P C 1.352 178.608 177.300 -0.073 0.000 1.167 487 P CA 1.467 64.509 63.100 -0.096 0.000 0.770 487 P CB 0.000 31.659 31.700 -0.068 0.000 0.837 488 M N -1.790 117.776 119.600 -0.057 0.000 2.428 488 M HA 0.110 4.591 4.480 0.001 0.000 0.239 488 M C 0.831 177.128 176.300 -0.006 0.000 1.121 488 M CA -0.098 55.189 55.300 -0.023 0.000 1.019 488 M CB 0.011 32.612 32.600 0.001 0.000 1.485 488 M HN -0.120 nan 8.290 nan 0.000 0.484 489 C N 2.999 122.273 119.300 -0.043 0.000 2.415 489 C HA 0.257 4.718 4.460 0.001 0.000 0.369 489 C C -1.125 173.852 174.990 -0.023 0.000 1.279 489 C CA -1.494 57.515 59.018 -0.015 0.000 1.886 489 C CB 0.528 28.193 27.740 -0.124 0.000 2.468 489 C HN 0.251 nan 8.230 nan 0.000 0.553 490 P HA -0.060 nan 4.420 nan 0.000 0.218 490 P C 1.374 178.664 177.300 -0.017 0.000 1.149 490 P CA 1.469 64.607 63.100 0.064 0.000 0.817 490 P CB 0.065 31.852 31.700 0.145 0.000 0.785 491 I N -1.396 119.093 120.570 -0.136 0.000 2.286 491 I HA -0.166 4.005 4.170 0.001 0.000 0.245 491 I C 2.147 178.145 176.117 -0.199 0.000 1.104 491 I CA 1.127 62.225 61.300 -0.336 0.000 1.397 491 I CB -0.636 37.001 38.000 -0.605 0.000 1.072 491 I HN -0.181 nan 8.210 nan 0.000 0.417 492 V N 0.991 120.772 119.914 -0.222 0.000 2.295 492 V HA -0.277 3.844 4.120 0.001 0.000 0.246 492 V C 2.267 178.260 176.094 -0.168 0.000 1.049 492 V CA 1.795 63.936 62.300 -0.264 0.000 1.024 492 V CB -0.655 30.901 31.823 -0.445 0.000 0.648 492 V HN 0.370 nan 8.190 nan 0.000 0.447 493 K N 0.862 121.188 120.400 -0.124 0.000 2.442 493 K HA -0.130 4.191 4.320 0.001 0.000 0.198 493 K C 2.217 178.791 176.600 -0.042 0.000 1.044 493 K CA 1.312 57.553 56.287 -0.078 0.000 0.948 493 K CB -0.276 32.194 32.500 -0.050 0.000 0.762 493 K HN 0.678 nan 8.250 nan 0.000 0.472 494 S N 0.715 116.400 115.700 -0.025 0.000 2.442 494 S HA -0.105 4.366 4.470 0.001 0.000 0.236 494 S C 0.879 175.473 174.600 -0.011 0.000 1.007 494 S CA 0.524 58.740 58.200 0.026 0.000 0.965 494 S CB -0.397 62.847 63.200 0.073 0.000 0.773 494 S HN 0.156 nan 8.310 nan 0.000 0.504 495 I N 1.903 122.434 120.570 -0.065 0.000 2.337 495 I HA 0.301 4.472 4.170 0.001 0.000 0.291 495 I C 1.445 177.485 176.117 -0.127 0.000 1.046 495 I CA -0.242 60.985 61.300 -0.122 0.000 1.324 495 I CB 1.231 39.113 38.000 -0.196 0.000 1.409 495 I HN 0.225 nan 8.210 nan 0.000 0.494 496 A N 5.519 128.272 122.820 -0.110 0.000 1.929 496 A HA -0.144 4.177 4.320 0.001 0.000 0.216 496 A C 1.147 178.664 177.584 -0.111 0.000 1.176 496 A CA 0.955 52.942 52.037 -0.082 0.000 0.628 496 A CB -0.384 18.592 19.000 -0.040 0.000 0.816 496 A HN 0.817 nan 8.150 nan 0.000 0.444 497 N N 0.374 118.962 118.700 -0.186 0.000 2.414 497 N HA 0.220 4.961 4.740 0.001 0.000 0.256 497 N C -1.833 173.523 175.510 -0.257 0.000 1.029 497 N CA -1.788 51.139 53.050 -0.204 0.000 0.948 497 N CB 1.474 39.821 38.487 -0.233 0.000 1.102 497 N HN 0.026 nan 8.380 nan 0.000 0.496 498 P HA -0.147 nan 4.420 nan 0.000 0.222 498 P C 0.278 177.498 177.300 -0.133 0.000 1.147 498 P CA 1.245 64.265 63.100 -0.132 0.000 0.790 498 P CB 0.347 32.003 31.700 -0.074 0.000 0.780 499 E N 0.148 120.275 120.200 -0.122 0.000 2.150 499 E HA -0.074 4.277 4.350 0.001 0.000 0.193 499 E C 2.256 178.761 176.600 -0.158 0.000 0.985 499 E CA 1.130 57.510 56.400 -0.033 0.000 0.814 499 E CB -0.472 29.319 29.700 0.153 0.000 0.752 499 E HN 0.201 nan 8.360 nan 0.000 0.466 500 A N 0.573 123.021 122.820 -0.619 0.000 1.968 500 A HA -0.098 4.223 4.320 0.001 0.000 0.217 500 A C 2.400 179.757 177.584 -0.378 0.000 1.169 500 A CA 0.783 52.254 52.037 -0.943 0.000 0.638 500 A CB -0.396 17.562 19.000 -1.737 0.000 0.812 500 A HN 0.114 nan 8.150 nan 0.000 0.446 501 V N 0.190 119.932 119.914 -0.286 0.000 2.343 501 V HA -0.282 3.839 4.120 0.001 0.000 0.247 501 V C 2.650 178.701 176.094 -0.071 0.000 1.051 501 V CA 1.990 64.189 62.300 -0.168 0.000 1.036 501 V CB -0.795 30.923 31.823 -0.175 0.000 0.654 501 V HN 0.540 nan 8.190 nan 0.000 0.451 502 Q N -0.237 119.533 119.800 -0.049 0.000 2.197 502 Q HA -0.282 4.059 4.340 0.001 0.000 0.207 502 Q C 2.230 178.268 176.000 0.063 0.000 0.984 502 Q CA 1.637 57.448 55.803 0.014 0.000 0.869 502 Q CB -0.386 28.368 28.738 0.027 0.000 0.906 502 Q HN 0.688 nan 8.270 nan 0.000 0.426 503 Q N -0.223 119.619 119.800 0.070 0.000 2.291 503 Q HA -0.022 4.319 4.340 0.001 0.000 0.205 503 Q C 1.598 177.711 176.000 0.189 0.000 0.970 503 Q CA 0.480 56.352 55.803 0.114 0.000 0.876 503 Q CB 0.186 29.007 28.738 0.139 0.000 0.935 503 Q HN 0.370 nan 8.270 nan 0.000 0.455 504 L N 0.249 121.587 121.223 0.192 0.000 2.592 504 L HA 0.211 4.551 4.340 0.001 0.000 0.227 504 L C 0.299 177.280 176.870 0.184 0.000 1.127 504 L CA -0.117 54.892 54.840 0.282 0.000 0.884 504 L CB 0.315 42.529 42.059 0.258 0.000 1.065 504 L HN 0.084 nan 8.230 nan 0.000 0.457 505 I N 0.983 121.650 120.570 0.162 0.000 2.304 505 I HA 0.265 4.436 4.170 0.001 0.000 0.291 505 I C 0.650 176.832 176.117 0.108 0.000 1.018 505 I CA -0.325 61.024 61.300 0.083 0.000 1.260 505 I CB 1.399 39.446 38.000 0.077 0.000 1.390 505 I HN -0.034 nan 8.210 nan 0.000 0.475 506 A N 8.042 130.837 122.820 -0.042 0.000 2.409 506 A HA 0.386 4.707 4.320 0.001 0.000 0.262 506 A C -0.042 177.712 177.584 0.284 0.000 1.113 506 A CA -0.526 51.570 52.037 0.099 0.000 0.790 506 A CB 0.227 19.136 19.000 -0.150 0.000 1.046 506 A HN 0.599 nan 8.150 nan 0.000 0.496 507 K N 2.329 122.901 120.400 0.288 0.000 2.172 507 K HA 0.306 4.627 4.320 0.001 0.000 0.276 507 K C -0.486 176.208 176.600 0.157 0.000 1.013 507 K CA -0.846 55.580 56.287 0.233 0.000 0.913 507 K CB 1.598 34.177 32.500 0.131 0.000 1.055 507 K HN 0.566 nan 8.250 nan 0.000 0.461 508 L N 2.340 123.564 121.223 0.002 0.000 2.540 508 L HA -0.054 4.287 4.340 0.001 0.000 0.276 508 L C -0.173 176.561 176.870 -0.228 0.000 1.212 508 L CA 0.934 55.514 54.840 -0.434 0.000 0.893 508 L CB -0.068 41.858 42.059 -0.222 0.000 1.138 508 L HN 0.575 nan 8.230 nan 0.000 0.491 509 D N 4.978 125.215 120.400 -0.272 0.000 2.408 509 D HA 0.170 4.811 4.640 0.001 0.000 0.261 509 D C 0.751 176.990 176.300 -0.102 0.000 1.190 509 D CA -0.391 53.543 54.000 -0.109 0.000 0.910 509 D CB 0.688 41.460 40.800 -0.047 0.000 1.097 509 D HN 0.487 nan 8.370 nan 0.000 0.522 510 M N 1.456 121.005 119.600 -0.085 0.000 2.279 510 M HA -0.086 4.395 4.480 0.001 0.000 0.264 510 M C 1.215 177.491 176.300 -0.041 0.000 1.062 510 M CA 0.734 55.996 55.300 -0.063 0.000 1.099 510 M CB -0.654 31.917 32.600 -0.049 0.000 1.394 510 M HN 0.392 nan 8.290 nan 0.000 0.426 511 N N 0.561 119.240 118.700 -0.035 0.000 2.309 511 N HA -0.142 4.599 4.740 0.001 0.000 0.182 511 N C 1.110 176.603 175.510 -0.027 0.000 1.018 511 N CA 1.020 54.054 53.050 -0.027 0.000 0.876 511 N CB -0.348 38.125 38.487 -0.023 0.000 0.972 511 N HN 0.376 nan 8.380 nan 0.000 0.434 512 N N 0.280 118.963 118.700 -0.028 0.000 2.236 512 N HA 0.156 4.897 4.740 0.001 0.000 0.196 512 N C -0.344 175.160 175.510 -0.010 0.000 1.114 512 N CA -0.176 52.862 53.050 -0.021 0.000 0.859 512 N CB 0.343 38.820 38.487 -0.015 0.000 0.982 512 N HN 0.144 nan 8.380 nan 0.000 0.493 513 A N 0.197 123.008 122.820 -0.017 0.000 2.351 513 A HA 0.371 4.692 4.320 0.001 0.000 0.257 513 A C -0.165 177.418 177.584 -0.002 0.000 1.087 513 A CA -0.279 51.753 52.037 -0.008 0.000 0.798 513 A CB 0.172 19.158 19.000 -0.024 0.000 1.033 513 A HN 0.215 nan 8.150 nan 0.000 0.488 514 N N 1.938 120.643 118.700 0.008 0.000 2.457 514 N HA 0.403 5.144 4.740 0.001 0.000 0.250 514 N C -2.835 172.678 175.510 0.005 0.000 0.982 514 N CA -1.502 51.553 53.050 0.009 0.000 0.941 514 N CB 0.938 39.435 38.487 0.017 0.000 1.120 514 N HN 0.290 nan 8.380 nan 0.000 0.505 515 P HA -0.009 nan 4.420 nan 0.000 0.265 515 P C 0.434 177.735 177.300 0.002 0.000 1.187 515 P CA 0.163 63.263 63.100 -0.001 0.000 0.766 515 P CB 0.393 32.092 31.700 -0.002 0.000 0.820 516 M N -0.490 119.110 119.600 0.001 0.000 2.811 516 M HA -0.258 4.223 4.480 0.001 0.000 0.183 516 M C 0.314 176.617 176.300 0.005 0.000 0.618 516 M CA 1.437 56.739 55.300 0.002 0.000 0.633 516 M CB -2.163 30.438 32.600 0.002 0.000 2.305 516 M HN 0.515 nan 8.290 nan 0.000 0.472 517 D N -0.460 119.945 120.400 0.008 0.000 2.971 517 D HA 0.226 4.867 4.640 0.001 0.000 0.221 517 D C 0.093 176.404 176.300 0.018 0.000 1.406 517 D CA 1.553 55.560 54.000 0.013 0.000 1.328 517 D CB 0.763 41.572 40.800 0.015 0.000 1.369 517 D HN 0.584 nan 8.370 nan 0.000 0.364 518 C N 0.853 120.167 119.300 0.023 0.000 3.082 518 C HA 0.785 5.246 4.460 0.001 0.000 0.324 518 C C 0.074 175.083 174.990 0.031 0.000 1.210 518 C CA -1.302 57.737 59.018 0.035 0.000 1.366 518 C CB 0.263 28.035 27.740 0.053 0.000 1.756 518 C HN 0.325 nan 8.230 nan 0.000 0.485 519 L N 1.930 123.177 121.223 0.041 0.000 2.543 519 L HA 0.805 5.146 4.340 0.001 0.000 0.231 519 L C 0.747 177.647 176.870 0.049 0.000 1.194 519 L CA 0.047 54.896 54.840 0.015 0.000 0.823 519 L CB 0.775 42.837 42.059 0.004 0.000 1.374 519 L HN 1.102 nan 8.230 nan 0.000 0.507 520 A N -0.376 122.431 122.820 -0.021 0.000 2.549 520 A HA 0.716 5.037 4.320 0.001 0.000 0.297 520 A C -1.965 175.524 177.584 -0.157 0.000 1.061 520 A CA -0.356 51.700 52.037 0.033 0.000 0.690 520 A CB 1.171 20.189 19.000 0.029 0.000 1.287 520 A HN 0.459 nan 8.150 nan 0.000 0.402 521 Y N -0.002 120.392 120.300 0.156 0.000 2.462 521 Y HA 0.693 5.244 4.550 0.001 0.000 0.346 521 Y C 0.267 176.256 175.900 0.149 0.000 0.976 521 Y CA -0.426 57.774 58.100 0.168 0.000 1.044 521 Y CB 2.273 40.875 38.460 0.236 0.000 1.230 521 Y HN 0.810 nan 8.280 nan 0.000 0.455 522 R N 2.731 123.384 120.500 0.255 0.000 2.393 522 R HA 0.589 4.929 4.340 0.001 0.000 0.310 522 R C -2.208 174.269 176.300 0.295 0.000 0.968 522 R CA -0.435 55.787 56.100 0.203 0.000 0.867 522 R CB 0.565 30.936 30.300 0.119 0.000 1.124 522 R HN 0.548 nan 8.270 nan 0.000 0.450 523 F N 4.426 124.427 119.950 0.084 0.000 2.828 523 F HA 0.394 4.921 4.527 0.001 0.000 0.355 523 F C -1.378 174.477 175.800 0.092 0.000 1.200 523 F CA -1.086 56.941 58.000 0.046 0.000 1.062 523 F CB 1.071 40.051 39.000 -0.034 0.000 1.351 523 F HN 0.575 nan 8.300 nan 0.000 0.504 524 D N 5.808 126.044 120.400 -0.273 0.000 2.264 524 D HA 0.516 5.157 4.640 0.001 0.000 0.249 524 D C -0.277 175.683 176.300 -0.567 0.000 1.070 524 D CA 0.284 54.119 54.000 -0.276 0.000 0.912 524 D CB 2.118 42.835 40.800 -0.137 0.000 1.193 524 D HN 0.424 nan 8.370 nan 0.000 0.427 525 I N 0.837 121.189 120.570 -0.362 0.000 2.533 525 I HA 0.241 4.412 4.170 0.001 0.000 0.290 525 I C -0.769 175.259 176.117 -0.148 0.000 1.056 525 I CA -0.917 60.181 61.300 -0.338 0.000 1.057 525 I CB 2.235 40.060 38.000 -0.291 0.000 1.240 525 I HN -0.067 nan 8.210 nan 0.000 0.423 526 V N 6.643 126.492 119.914 -0.108 0.000 2.409 526 V HA 0.479 4.600 4.120 0.001 0.000 0.291 526 V C 0.068 176.162 176.094 -0.000 0.000 1.020 526 V CA -0.577 61.694 62.300 -0.048 0.000 0.848 526 V CB 1.394 33.185 31.823 -0.053 0.000 0.990 526 V HN 0.483 nan 8.190 nan 0.000 0.430 527 L N 3.616 124.851 121.223 0.019 0.000 2.358 527 L HA 0.609 4.950 4.340 0.001 0.000 0.268 527 L C 0.733 177.644 176.870 0.068 0.000 1.032 527 L CA -1.012 53.860 54.840 0.054 0.000 0.805 527 L CB 1.191 43.285 42.059 0.059 0.000 1.253 527 L HN 0.568 nan 8.230 nan 0.000 0.452 528 R N 0.383 120.940 120.500 0.095 0.000 2.619 528 R HA 0.057 4.398 4.340 0.001 0.000 0.268 528 R C 0.323 176.740 176.300 0.195 0.000 0.990 528 R CA 0.074 56.250 56.100 0.128 0.000 1.092 528 R CB -0.022 30.382 30.300 0.172 0.000 0.935 528 R HN 0.806 nan 8.270 nan 0.000 0.415 529 G N 1.596 110.439 108.800 0.072 0.000 2.398 529 G HA2 0.021 3.982 3.960 0.001 0.000 0.246 529 G HA3 0.021 3.982 3.960 0.001 0.000 0.246 529 G C -0.634 174.459 174.900 0.323 0.000 1.289 529 G CA -0.367 44.786 45.100 0.088 0.000 0.869 529 G HN 0.576 nan 8.290 nan 0.000 0.543 530 Q N 1.169 121.177 119.800 0.346 0.000 2.293 530 Q HA 0.561 4.902 4.340 0.001 0.000 0.261 530 Q C 0.063 175.980 176.000 -0.138 0.000 0.960 530 Q CA -0.930 54.813 55.803 -0.100 0.000 0.882 530 Q CB 1.134 29.799 28.738 -0.120 0.000 1.275 530 Q HN 0.766 nan 8.270 nan 0.000 0.445 531 R N 0.255 120.581 120.500 -0.289 0.000 2.867 531 R HA 0.766 5.107 4.340 0.001 0.000 0.268 531 R C -1.151 174.953 176.300 -0.327 0.000 1.014 531 R CA -0.811 55.096 56.100 -0.321 0.000 0.946 531 R CB 0.853 30.998 30.300 -0.260 0.000 1.208 531 R HN 0.432 nan 8.270 nan 0.000 0.477 532 K N 0.454 120.681 120.400 -0.288 0.000 2.107 532 K HA 0.311 4.632 4.320 0.001 0.000 0.251 532 K C 0.297 176.713 176.600 -0.307 0.000 1.012 532 K CA -0.040 56.099 56.287 -0.247 0.000 0.920 532 K CB 0.293 32.682 32.500 -0.184 0.000 1.033 532 K HN 0.792 nan 8.250 nan 0.000 0.478 533 T N -0.544 113.865 114.554 -0.241 0.000 2.813 533 T HA 0.501 4.852 4.350 0.001 0.000 0.297 533 T C 0.017 174.589 174.700 -0.213 0.000 1.036 533 T CA 0.223 62.180 62.100 -0.239 0.000 1.044 533 T CB 0.138 68.934 68.868 -0.120 0.000 0.993 533 T HN 1.150 nan 8.240 nan 0.000 0.535 534 H N -1.584 117.439 119.070 -0.080 0.000 3.085 534 H HA 0.415 4.971 4.556 0.001 0.000 0.356 534 H C -0.527 174.786 175.328 -0.024 0.000 1.178 534 H CA -2.567 53.375 56.048 -0.177 0.000 1.214 534 H CB -0.475 29.210 29.762 -0.129 0.000 1.881 534 H HN 0.569 nan 8.280 nan 0.000 0.538 535 F N -0.555 119.480 119.950 0.142 0.000 3.019 535 F HA -0.261 4.267 4.527 0.001 0.000 0.259 535 F C 0.499 176.340 175.800 0.069 0.000 0.976 535 F CA 1.274 59.312 58.000 0.063 0.000 0.876 535 F CB -1.573 37.428 39.000 0.003 0.000 0.784 535 F HN 0.695 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.288 120.200 0.147 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.740 29.700 0.066 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440