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 3pcj_1_R 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 -0.001 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.338 122.482 122.820 -0.001 0.000 2.406 302 A HA 0.592 4.913 4.320 0.002 0.000 0.243 302 A C 0.219 177.807 177.584 0.008 0.000 1.082 302 A CA 0.902 52.942 52.037 0.005 0.000 0.786 302 A CB -0.428 18.576 19.000 0.006 0.000 1.029 302 A HN 0.983 nan 8.150 nan 0.000 0.495 303 Q N 0.184 119.991 119.800 0.012 0.000 2.359 303 Q HA 0.503 4.844 4.340 0.002 0.000 0.274 303 Q C -0.895 175.113 176.000 0.014 0.000 1.074 303 Q CA -0.298 55.510 55.803 0.009 0.000 0.810 303 Q CB 1.273 30.012 28.738 0.001 0.000 1.342 303 Q HN 0.877 nan 8.270 nan 0.000 0.427 304 D N 1.123 121.531 120.400 0.012 0.000 2.441 304 D HA 0.087 4.728 4.640 0.002 0.000 0.243 304 D C 0.341 176.635 176.300 -0.010 0.000 1.257 304 D CA 0.388 54.397 54.000 0.014 0.000 1.027 304 D CB 0.131 40.940 40.800 0.015 0.000 1.084 304 D HN 0.638 nan 8.370 nan 0.000 0.514 305 N N 0.394 119.081 118.700 -0.021 0.000 2.166 305 N HA 0.066 4.807 4.740 0.002 0.000 0.213 305 N C -0.442 175.003 175.510 -0.108 0.000 1.222 305 N CA -0.424 52.592 53.050 -0.057 0.000 0.900 305 N CB 0.628 39.086 38.487 -0.048 0.000 1.055 305 N HN -0.005 nan 8.380 nan 0.000 0.515 306 S N -0.078 115.544 115.700 -0.131 0.000 2.689 306 S HA 0.642 5.114 4.470 0.002 0.000 0.306 306 S C -0.661 173.764 174.600 -0.292 0.000 1.104 306 S CA -0.810 57.211 58.200 -0.299 0.000 0.973 306 S CB 1.856 64.739 63.200 -0.528 0.000 1.121 306 S HN 0.055 nan 8.310 nan 0.000 0.523 307 R N 0.419 120.663 120.500 -0.426 0.000 2.744 307 R HA 0.552 4.893 4.340 0.002 0.000 0.279 307 R C -1.774 174.265 176.300 -0.435 0.000 0.977 307 R CA -0.458 55.491 56.100 -0.252 0.000 0.906 307 R CB 1.169 31.372 30.300 -0.161 0.000 1.197 307 R HN 0.541 nan 8.270 nan 0.000 0.463 308 F N 0.186 120.153 119.950 0.029 0.000 2.508 308 F HA 0.362 4.890 4.527 0.002 0.000 0.325 308 F C 0.641 176.470 175.800 0.049 0.000 1.090 308 F CA -1.115 56.916 58.000 0.052 0.000 0.945 308 F CB 1.525 40.553 39.000 0.047 0.000 1.156 308 F HN -0.003 nan 8.300 nan 0.000 0.463 309 V N 4.824 124.875 119.914 0.228 0.000 2.540 309 V HA -0.062 4.059 4.120 0.002 0.000 0.297 309 V C 0.549 176.711 176.094 0.113 0.000 1.024 309 V CA -0.321 62.052 62.300 0.121 0.000 1.105 309 V CB -0.355 31.492 31.823 0.039 0.000 0.938 309 V HN 0.342 nan 8.190 nan 0.000 0.482 310 I N 5.565 126.186 120.570 0.085 0.000 2.880 310 I HA 0.010 4.181 4.170 0.002 0.000 0.296 310 I C 1.152 177.313 176.117 0.074 0.000 1.220 310 I CA 0.432 61.778 61.300 0.076 0.000 1.435 310 I CB -0.448 37.589 38.000 0.061 0.000 1.339 310 I HN 0.626 nan 8.210 nan 0.000 0.583 311 R N 3.148 123.700 120.500 0.088 0.000 2.615 311 R HA 0.106 4.448 4.340 0.002 0.000 0.270 311 R C -0.206 176.179 176.300 0.142 0.000 1.081 311 R CA -0.545 55.634 56.100 0.132 0.000 1.154 311 R CB 0.430 30.809 30.300 0.131 0.000 1.063 311 R HN 0.465 nan 8.270 nan 0.000 0.519 312 D N 1.490 122.012 120.400 0.203 0.000 2.467 312 D HA 0.090 4.732 4.640 0.002 0.000 0.220 312 D C 0.248 176.737 176.300 0.314 0.000 1.103 312 D CA -0.226 53.888 54.000 0.189 0.000 0.886 312 D CB 0.589 41.452 40.800 0.106 0.000 1.025 312 D HN 0.324 nan 8.370 nan 0.000 0.514 313 R N 2.354 122.989 120.500 0.224 0.000 2.328 313 R HA 0.102 4.443 4.340 0.002 0.000 0.200 313 R C 0.763 177.176 176.300 0.188 0.000 0.983 313 R CA 0.131 56.356 56.100 0.207 0.000 1.062 313 R CB 0.279 30.649 30.300 0.117 0.000 0.956 313 R HN 0.272 nan 8.270 nan 0.000 0.479 314 N N -0.773 118.048 118.700 0.202 0.000 2.250 314 N HA -0.057 4.684 4.740 0.002 0.000 0.190 314 N C 0.682 176.318 175.510 0.211 0.000 1.116 314 N CA 0.231 53.381 53.050 0.167 0.000 0.881 314 N CB 0.325 38.895 38.487 0.138 0.000 1.006 314 N HN 0.388 nan 8.380 nan 0.000 0.491 315 W N 1.562 122.882 121.300 0.032 0.000 2.526 315 W HA 0.048 4.708 4.660 0.000 0.000 0.294 315 W C 0.281 176.762 176.519 -0.063 0.000 1.181 315 W CA 0.678 57.996 57.345 -0.045 0.000 1.373 315 W CB -0.159 29.239 29.460 -0.104 0.000 1.112 315 W HN -0.041 nan 8.180 nan 0.000 0.545 316 H N 1.736 120.886 119.070 0.132 0.000 2.679 316 H HA 0.108 4.665 4.556 0.003 0.000 0.369 316 H C -1.748 173.579 175.328 -0.002 0.000 1.178 316 H CA -0.868 55.198 56.048 0.029 0.000 1.419 316 H CB 0.158 29.982 29.762 0.102 0.000 1.458 316 H HN -0.108 nan 8.280 nan 0.000 0.605 317 P HA -0.001 nan 4.420 nan 0.000 0.269 317 P C -0.111 177.249 177.300 0.100 0.000 1.209 317 P CA -0.214 62.931 63.100 0.075 0.000 0.776 317 P CB 1.220 32.964 31.700 0.073 0.000 0.876 318 K N 1.438 121.885 120.400 0.078 0.000 2.102 318 K HA 0.291 4.613 4.320 0.002 0.000 0.244 318 K C 1.538 178.180 176.600 0.071 0.000 1.021 318 K CA -0.390 55.940 56.287 0.072 0.000 0.913 318 K CB 0.320 32.856 32.500 0.059 0.000 1.062 318 K HN 0.428 nan 8.250 nan 0.000 0.485 319 A N 1.160 124.013 122.820 0.056 0.000 1.858 319 A HA -0.117 4.205 4.320 0.002 0.000 0.216 319 A C 0.904 178.514 177.584 0.044 0.000 1.190 319 A CA 1.150 53.215 52.037 0.047 0.000 0.617 319 A CB -0.251 18.768 19.000 0.031 0.000 0.827 319 A HN 0.469 nan 8.150 nan 0.000 0.443 320 L N 1.665 122.911 121.223 0.037 0.000 2.255 320 L HA 0.475 4.816 4.340 0.002 0.000 0.289 320 L C -0.211 176.686 176.870 0.045 0.000 1.046 320 L CA 0.551 55.408 54.840 0.029 0.000 0.816 320 L CB 1.056 43.124 42.059 0.016 0.000 1.197 320 L HN 0.245 nan 8.230 nan 0.000 0.427 321 T N 2.380 116.972 114.554 0.063 0.000 3.068 321 T HA 0.418 4.770 4.350 0.002 0.000 0.364 321 T C -2.064 172.690 174.700 0.090 0.000 1.161 321 T CA -1.573 60.580 62.100 0.088 0.000 1.155 321 T CB 1.087 70.035 68.868 0.132 0.000 1.060 321 T HN 0.362 nan 8.240 nan 0.000 0.513 322 P HA -0.140 nan 4.420 nan 0.000 0.217 322 P C 1.086 178.416 177.300 0.051 0.000 1.151 322 P CA 1.147 64.267 63.100 0.033 0.000 0.849 322 P CB 0.120 31.830 31.700 0.017 0.000 0.787 323 D N -2.601 117.846 120.400 0.079 0.000 2.263 323 D HA -0.145 4.496 4.640 0.002 0.000 0.208 323 D C 0.538 176.939 176.300 0.169 0.000 0.971 323 D CA 0.893 54.945 54.000 0.086 0.000 0.867 323 D CB -0.544 40.299 40.800 0.071 0.000 0.929 323 D HN 0.235 nan 8.370 nan 0.000 0.492 324 Y N 2.345 122.681 120.300 0.060 0.000 2.751 324 Y HA 0.187 4.738 4.550 0.002 0.000 0.333 324 Y C 1.063 177.013 175.900 0.082 0.000 1.122 324 Y CA -1.187 56.989 58.100 0.127 0.000 1.367 324 Y CB -0.395 38.158 38.460 0.154 0.000 1.242 324 Y HN -0.260 nan 8.280 nan 0.000 0.505 325 K N 1.191 121.620 120.400 0.048 0.000 2.097 325 K HA -0.242 4.079 4.320 0.002 0.000 0.214 325 K C 1.652 178.144 176.600 -0.180 0.000 1.052 325 K CA 2.593 58.837 56.287 -0.072 0.000 0.932 325 K CB -0.140 32.325 32.500 -0.059 0.000 0.716 325 K HN 0.537 nan 8.250 nan 0.000 0.455 326 T N 0.685 115.052 114.554 -0.311 0.000 2.833 326 T HA -0.159 4.193 4.350 0.002 0.000 0.269 326 T C 2.043 176.528 174.700 -0.359 0.000 1.054 326 T CA 1.587 63.492 62.100 -0.324 0.000 1.135 326 T CB -0.346 68.337 68.868 -0.307 0.000 0.869 326 T HN 0.447 nan 8.240 nan 0.000 0.466 327 S N 1.400 116.785 115.700 -0.525 0.000 2.442 327 S HA -0.074 4.398 4.470 0.002 0.000 0.236 327 S C 1.993 176.513 174.600 -0.133 0.000 1.007 327 S CA 0.626 58.657 58.200 -0.280 0.000 0.965 327 S CB -0.859 62.228 63.200 -0.189 0.000 0.773 327 S HN 0.522 nan 8.310 nan 0.000 0.504 328 I N 1.962 122.459 120.570 -0.120 0.000 2.118 328 I HA -0.190 3.982 4.170 0.002 0.000 0.241 328 I C 2.865 178.951 176.117 -0.052 0.000 1.070 328 I CA 1.632 62.892 61.300 -0.066 0.000 1.327 328 I CB -0.461 37.506 38.000 -0.055 0.000 1.034 328 I HN 0.498 nan 8.210 nan 0.000 0.405 329 A N -0.174 122.610 122.820 -0.060 0.000 2.238 329 A HA 0.129 4.451 4.320 0.002 0.000 0.210 329 A C 1.670 179.230 177.584 -0.040 0.000 1.179 329 A CA 0.157 52.168 52.037 -0.043 0.000 0.827 329 A CB -0.129 18.848 19.000 -0.039 0.000 0.856 329 A HN 0.312 nan 8.150 nan 0.000 0.488 330 R N 0.658 121.127 120.500 -0.052 0.000 2.700 330 R HA 0.196 4.537 4.340 0.002 0.000 0.377 330 R C -0.753 175.531 176.300 -0.026 0.000 1.130 330 R CA 0.338 56.415 56.100 -0.039 0.000 1.055 330 R CB 0.448 30.719 30.300 -0.048 0.000 1.387 330 R HN 0.436 nan 8.270 nan 0.000 0.580 331 S N 0.000 115.688 115.700 -0.021 0.000 2.594 331 S HA 0.550 5.021 4.470 0.002 0.000 0.296 331 S C -2.576 172.022 174.600 -0.003 0.000 1.124 331 S CA -1.721 56.475 58.200 -0.007 0.000 1.011 331 S CB 2.149 65.346 63.200 -0.006 0.000 1.016 331 S HN -0.086 nan 8.310 nan 0.000 0.485 332 P HA 0.371 nan 4.420 nan 0.000 0.272 332 P C 0.212 177.515 177.300 0.005 0.000 1.223 332 P CA -0.618 62.484 63.100 0.003 0.000 0.784 332 P CB 0.613 32.316 31.700 0.006 0.000 0.923 333 R N -0.066 120.436 120.500 0.004 0.000 2.254 333 R HA 0.136 4.478 4.340 0.002 0.000 0.193 333 R C 0.726 177.030 176.300 0.007 0.000 0.929 333 R CA 0.339 56.442 56.100 0.005 0.000 1.038 333 R CB 0.156 30.457 30.300 0.003 0.000 1.009 333 R HN 0.578 nan 8.270 nan 0.000 0.512 334 Q N 0.484 120.288 119.800 0.007 0.000 2.317 334 Q HA 0.422 4.763 4.340 0.002 0.000 0.229 334 Q C -0.223 175.783 176.000 0.011 0.000 0.984 334 Q CA -0.241 55.567 55.803 0.008 0.000 0.911 334 Q CB 1.215 29.958 28.738 0.007 0.000 1.217 334 Q HN 0.062 nan 8.270 nan 0.000 0.501 335 A N 1.406 124.233 122.820 0.012 0.000 2.332 335 A HA 0.381 4.702 4.320 0.002 0.000 0.258 335 A C 0.120 177.712 177.584 0.015 0.000 1.087 335 A CA -0.439 51.608 52.037 0.015 0.000 0.802 335 A CB 0.173 19.182 19.000 0.016 0.000 1.042 335 A HN 0.665 nan 8.150 nan 0.000 0.489 336 L N 0.802 122.035 121.223 0.016 0.000 2.464 336 L HA 0.241 4.582 4.340 0.002 0.000 0.264 336 L C -0.285 176.595 176.870 0.016 0.000 1.199 336 L CA -0.408 54.441 54.840 0.015 0.000 0.818 336 L CB 0.742 42.810 42.059 0.016 0.000 1.102 336 L HN 0.404 nan 8.230 nan 0.000 0.473 337 V N 1.286 121.209 119.914 0.015 0.000 2.370 337 V HA 0.179 4.300 4.120 0.002 0.000 0.279 337 V C 0.164 176.269 176.094 0.018 0.000 1.029 337 V CA -0.449 61.861 62.300 0.016 0.000 0.870 337 V CB 1.409 33.241 31.823 0.014 0.000 0.984 337 V HN 0.752 nan 8.190 nan 0.000 0.451 338 S N 6.449 122.162 115.700 0.021 0.000 2.523 338 S HA 0.616 5.088 4.470 0.002 0.000 0.275 338 S C -0.106 174.509 174.600 0.024 0.000 1.281 338 S CA -0.301 57.913 58.200 0.024 0.000 1.050 338 S CB 0.337 63.554 63.200 0.027 0.000 0.937 338 S HN 0.674 nan 8.310 nan 0.000 0.492 339 I N 0.843 121.429 120.570 0.026 0.000 2.785 339 I HA 0.702 4.874 4.170 0.002 0.000 0.302 339 I C -2.420 173.717 176.117 0.033 0.000 1.069 339 I CA -2.643 58.673 61.300 0.027 0.000 1.045 339 I CB 1.355 39.369 38.000 0.023 0.000 1.236 339 I HN 0.335 nan 8.210 nan 0.000 0.429 340 P HA 0.210 nan 4.420 nan 0.000 0.272 340 P C -1.169 176.157 177.300 0.043 0.000 1.230 340 P CA -0.220 62.903 63.100 0.038 0.000 0.788 340 P CB 0.738 32.458 31.700 0.033 0.000 0.949 341 Q N 0.463 120.295 119.800 0.053 0.000 2.327 341 Q HA 0.416 4.758 4.340 0.002 0.000 0.254 341 Q C 0.364 176.395 176.000 0.053 0.000 0.952 341 Q CA -0.092 55.751 55.803 0.067 0.000 0.884 341 Q CB 0.890 29.690 28.738 0.103 0.000 1.224 341 Q HN 0.645 nan 8.270 nan 0.000 0.422 342 S N 0.735 116.467 115.700 0.054 0.000 2.720 342 S HA 0.366 4.838 4.470 0.002 0.000 0.287 342 S C 0.545 175.175 174.600 0.049 0.000 1.168 342 S CA -0.938 57.286 58.200 0.042 0.000 0.832 342 S CB 0.498 63.717 63.200 0.031 0.000 1.166 342 S HN 0.790 nan 8.310 nan 0.000 0.493 343 I N 1.233 121.826 120.570 0.038 0.000 2.423 343 I HA -0.158 4.014 4.170 0.002 0.000 0.254 343 I C 1.873 178.012 176.117 0.037 0.000 1.151 343 I CA 1.552 62.875 61.300 0.039 0.000 1.421 343 I CB -0.394 37.621 38.000 0.025 0.000 1.079 343 I HN 0.732 nan 8.210 nan 0.000 0.431 344 S N 0.816 116.534 115.700 0.031 0.000 2.356 344 S HA -0.190 4.282 4.470 0.002 0.000 0.223 344 S C 1.658 176.273 174.600 0.025 0.000 1.032 344 S CA 1.769 59.983 58.200 0.023 0.000 1.005 344 S CB -0.146 63.065 63.200 0.018 0.000 0.867 344 S HN 0.527 nan 8.310 nan 0.000 0.449 345 E N 0.446 120.667 120.200 0.035 0.000 2.250 345 E HA 0.006 4.358 4.350 0.002 0.000 0.192 345 E C 2.057 178.686 176.600 0.048 0.000 0.986 345 E CA 1.132 57.550 56.400 0.030 0.000 0.849 345 E CB -0.336 29.390 29.700 0.043 0.000 0.797 345 E HN 0.640 nan 8.360 nan 0.000 0.482 346 T N -1.797 112.827 114.554 0.116 0.000 3.144 346 T HA 0.099 4.450 4.350 0.002 0.000 0.249 346 T C 0.747 175.573 174.700 0.209 0.000 1.089 346 T CA 0.175 62.430 62.100 0.259 0.000 0.989 346 T CB -0.454 68.601 68.868 0.311 0.000 0.992 346 T HN 0.128 nan 8.240 nan 0.000 0.540 347 T N -1.964 112.646 114.554 0.093 0.000 2.940 347 T HA 0.811 5.163 4.350 0.002 0.000 0.288 347 T C -0.031 174.679 174.700 0.017 0.000 1.045 347 T CA -0.523 61.614 62.100 0.061 0.000 1.018 347 T CB 1.970 70.860 68.868 0.038 0.000 1.151 347 T HN 0.521 nan 8.240 nan 0.000 0.529 348 G N 0.506 109.305 108.800 -0.001 0.000 2.523 348 G HA2 0.632 4.593 3.960 0.002 0.000 0.291 348 G HA3 0.632 4.593 3.960 0.002 0.000 0.291 348 G C -3.146 171.707 174.900 -0.079 0.000 1.450 348 G CA -1.112 43.972 45.100 -0.027 0.000 0.790 348 G HN 0.796 nan 8.290 nan 0.000 0.496 349 P HA 0.254 nan 4.420 nan 0.000 0.274 349 P C -0.994 176.035 177.300 -0.453 0.000 1.231 349 P CA -0.529 62.344 63.100 -0.379 0.000 0.790 349 P CB 1.154 32.483 31.700 -0.617 0.000 0.951 350 N N 1.448 119.867 118.700 -0.469 0.000 2.407 350 N HA 0.186 4.927 4.740 0.002 0.000 0.277 350 N C -0.739 174.538 175.510 -0.388 0.000 0.995 350 N CA -0.393 52.488 53.050 -0.282 0.000 0.903 350 N CB 0.631 39.051 38.487 -0.111 0.000 1.218 350 N HN 0.143 nan 8.380 nan 0.000 0.487 351 F N 1.682 121.660 119.950 0.046 0.000 2.660 351 F HA 0.231 4.759 4.527 0.002 0.000 0.297 351 F C 2.113 177.938 175.800 0.042 0.000 1.132 351 F CA -0.296 57.733 58.000 0.049 0.000 1.372 351 F CB 0.229 39.292 39.000 0.104 0.000 1.003 351 F HN 0.436 nan 8.300 nan 0.000 0.524 352 S N -0.580 115.146 115.700 0.044 0.000 2.387 352 S HA -0.257 4.215 4.470 0.002 0.000 0.230 352 S C 1.327 175.761 174.600 -0.277 0.000 1.035 352 S CA 1.616 59.741 58.200 -0.125 0.000 1.014 352 S CB -0.466 62.546 63.200 -0.313 0.000 0.836 352 S HN 0.565 nan 8.310 nan 0.000 0.466 353 H N -0.433 118.692 119.070 0.090 0.000 2.524 353 H HA 0.344 4.902 4.556 0.003 0.000 0.280 353 H C -0.039 175.283 175.328 -0.009 0.000 1.018 353 H CA -0.511 55.563 56.048 0.044 0.000 1.165 353 H CB 0.005 29.777 29.762 0.017 0.000 1.411 353 H HN 0.154 nan 8.280 nan 0.000 0.569 354 L N 1.185 122.394 121.223 -0.022 0.000 2.426 354 L HA 0.259 4.601 4.340 0.002 0.000 0.271 354 L C 0.920 177.534 176.870 -0.427 0.000 1.169 354 L CA -0.011 54.657 54.840 -0.287 0.000 0.836 354 L CB 0.729 42.515 42.059 -0.455 0.000 1.112 354 L HN 0.185 nan 8.230 nan 0.000 0.465 355 G N 4.635 113.246 108.800 -0.315 0.000 2.546 355 G HA2 0.346 4.307 3.960 0.002 0.000 0.320 355 G HA3 0.346 4.307 3.960 0.002 0.000 0.320 355 G C -0.773 174.015 174.900 -0.187 0.000 0.984 355 G CA -0.354 44.652 45.100 -0.157 0.000 1.183 355 G HN 0.391 nan 8.290 nan 0.000 0.443 356 F N 1.785 121.762 119.950 0.046 0.000 2.410 356 F HA 0.474 5.003 4.527 0.003 0.000 0.348 356 F C 1.283 177.104 175.800 0.036 0.000 1.106 356 F CA -0.451 57.575 58.000 0.043 0.000 1.163 356 F CB 1.496 40.522 39.000 0.042 0.000 1.129 356 F HN 0.483 nan 8.300 nan 0.000 0.516 357 G N 1.016 109.954 108.800 0.230 0.000 2.606 357 G HA2 0.363 4.325 3.960 0.002 0.000 0.252 357 G HA3 0.363 4.325 3.960 0.002 0.000 0.252 357 G C 0.824 175.800 174.900 0.127 0.000 1.206 357 G CA -0.132 45.041 45.100 0.121 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N 0.219 123.038 122.820 -0.001 0.000 1.940 358 A HA -0.078 4.243 4.320 0.002 0.000 0.219 358 A C 1.591 179.257 177.584 0.137 0.000 1.176 358 A CA 1.440 53.452 52.037 -0.043 0.000 0.631 358 A CB -0.335 18.445 19.000 -0.366 0.000 0.814 358 A HN 0.631 nan 8.150 nan 0.000 0.446 359 H N -0.763 118.409 119.070 0.170 0.000 2.486 359 H HA 0.171 4.729 4.556 0.002 0.000 0.284 359 H C 0.303 175.734 175.328 0.171 0.000 1.103 359 H CA -0.312 55.816 56.048 0.132 0.000 1.089 359 H CB -0.076 29.722 29.762 0.060 0.000 1.603 359 H HN 0.390 nan 8.280 nan 0.000 0.557 360 D N 0.383 121.015 120.400 0.386 0.000 2.158 360 D HA -0.158 4.483 4.640 0.002 0.000 0.197 360 D C 1.614 178.148 176.300 0.390 0.000 0.995 360 D CA 1.415 55.624 54.000 0.349 0.000 0.846 360 D CB -0.057 40.958 40.800 0.359 0.000 0.941 360 D HN 0.776 nan 8.370 nan 0.000 0.456 361 H N -2.554 116.657 119.070 0.235 0.000 2.542 361 H HA 0.307 4.864 4.556 0.002 0.000 0.283 361 H C -0.462 175.070 175.328 0.341 0.000 1.059 361 H CA -0.504 55.763 56.048 0.365 0.000 1.162 361 H CB 0.315 30.134 29.762 0.095 0.000 1.539 361 H HN -0.211 nan 8.280 nan 0.000 0.543 362 D N 1.133 121.373 120.400 -0.267 0.000 2.464 362 D HA 0.093 4.734 4.640 0.002 0.000 0.243 362 D C 0.398 176.677 176.300 -0.036 0.000 1.104 362 D CA -0.656 53.214 54.000 -0.216 0.000 0.883 362 D CB 1.047 41.624 40.800 -0.372 0.000 1.050 362 D HN 0.197 nan 8.370 nan 0.000 0.524 363 L N 3.100 124.343 121.223 0.033 0.000 2.465 363 L HA 0.017 4.359 4.340 0.002 0.000 0.224 363 L C 1.890 178.824 176.870 0.106 0.000 1.145 363 L CA 0.577 55.439 54.840 0.036 0.000 0.834 363 L CB -0.269 41.815 42.059 0.042 0.000 0.944 363 L HN 0.452 nan 8.230 nan 0.000 0.451 364 L N -1.492 119.783 121.223 0.086 0.000 2.492 364 L HA 0.004 4.346 4.340 0.002 0.000 0.223 364 L C 1.623 178.517 176.870 0.040 0.000 1.132 364 L CA 1.389 56.283 54.840 0.091 0.000 0.850 364 L CB -0.098 41.992 42.059 0.051 0.000 0.966 364 L HN 0.204 nan 8.230 nan 0.000 0.454 365 L N -1.435 119.776 121.223 -0.020 0.000 3.128 365 L HA 0.165 4.506 4.340 0.002 0.000 0.277 365 L C 1.227 178.115 176.870 0.031 0.000 1.171 365 L CA 0.024 54.825 54.840 -0.065 0.000 1.008 365 L CB -0.026 41.816 42.059 -0.362 0.000 1.442 365 L HN 0.232 nan 8.230 nan 0.000 0.584 366 N N 0.487 119.234 118.700 0.079 0.000 2.461 366 N HA -0.056 4.685 4.740 0.002 0.000 0.188 366 N C 0.081 175.683 175.510 0.152 0.000 1.134 366 N CA 0.245 53.382 53.050 0.144 0.000 0.878 366 N CB 0.056 38.630 38.487 0.145 0.000 0.972 366 N HN 0.251 nan 8.380 nan 0.000 0.456 372 L N 1.544 122.798 121.223 0.051 0.000 2.322 372 L HA 0.644 4.985 4.340 0.002 0.000 0.279 372 L C -1.921 174.987 176.870 0.063 0.000 1.036 372 L CA -2.120 52.753 54.840 0.056 0.000 0.807 372 L CB 1.096 43.173 42.059 0.029 0.000 1.226 372 L HN 0.261 nan 8.230 nan 0.000 0.433 373 P HA 0.188 nan 4.420 nan 0.000 0.269 373 P C -0.587 176.701 177.300 -0.020 0.000 1.215 373 P CA 0.024 63.158 63.100 0.056 0.000 0.780 373 P CB 0.469 32.213 31.700 0.073 0.000 0.898 374 I N 1.188 121.723 120.570 -0.058 0.000 2.396 374 I HA 0.608 4.780 4.170 0.002 0.000 0.292 374 I C 0.957 176.994 176.117 -0.134 0.000 0.999 374 I CA 0.777 62.034 61.300 -0.073 0.000 1.310 374 I CB 0.716 38.683 38.000 -0.056 0.000 1.404 374 I HN 0.563 nan 8.210 nan 0.000 0.496 375 G N 4.291 113.021 108.800 -0.117 0.000 2.339 375 G HA2 -0.004 3.958 3.960 0.002 0.000 0.381 375 G HA3 -0.004 3.958 3.960 0.002 0.000 0.381 375 G C -1.375 173.455 174.900 -0.116 0.000 1.400 375 G CA -1.036 43.972 45.100 -0.153 0.000 1.002 375 G HN 0.536 nan 8.290 nan 0.000 0.633 376 E N 0.697 120.823 120.200 -0.123 0.000 2.265 376 E HA 0.307 4.659 4.350 0.002 0.000 0.272 376 E C 0.406 176.970 176.600 -0.059 0.000 1.067 376 E CA -0.096 56.255 56.400 -0.081 0.000 0.900 376 E CB 0.736 30.381 29.700 -0.091 0.000 1.017 376 E HN 0.391 nan 8.360 nan 0.000 0.431 377 R N 3.424 123.910 120.500 -0.023 0.000 2.370 377 R HA 0.310 4.651 4.340 0.002 0.000 0.309 377 R C 0.194 176.524 176.300 0.049 0.000 1.059 377 R CA 0.113 56.218 56.100 0.009 0.000 0.981 377 R CB -0.037 30.271 30.300 0.013 0.000 0.972 377 R HN 0.529 nan 8.270 nan 0.000 0.437 378 I N -0.993 119.628 120.570 0.086 0.000 2.994 378 I HA 0.550 4.721 4.170 0.002 0.000 0.306 378 I C -0.843 175.386 176.117 0.186 0.000 1.195 378 I CA -1.328 60.069 61.300 0.162 0.000 1.001 378 I CB 2.047 40.203 38.000 0.260 0.000 1.244 378 I HN 0.368 nan 8.210 nan 0.000 0.437 379 I N 3.809 124.507 120.570 0.213 0.000 2.404 379 I HA 0.477 4.648 4.170 0.002 0.000 0.293 379 I C -0.741 175.562 176.117 0.311 0.000 0.992 379 I CA -1.019 60.416 61.300 0.226 0.000 1.149 379 I CB 2.062 40.152 38.000 0.150 0.000 1.315 379 I HN 0.308 nan 8.210 nan 0.000 0.446 380 V N 5.893 126.037 119.914 0.383 0.000 2.350 380 V HA 0.794 4.915 4.120 0.002 0.000 0.285 380 V C 0.072 176.425 176.094 0.432 0.000 1.014 380 V CA -0.343 62.238 62.300 0.469 0.000 0.831 380 V CB 0.999 33.167 31.823 0.575 0.000 1.000 380 V HN 0.838 nan 8.190 nan 0.000 0.433 381 A N 3.547 126.494 122.820 0.212 0.000 2.527 381 A HA 1.089 5.411 4.320 0.002 0.000 0.293 381 A C 0.025 177.426 177.584 -0.305 0.000 1.117 381 A CA -0.089 51.851 52.037 -0.162 0.000 0.723 381 A CB 2.259 21.220 19.000 -0.064 0.000 1.313 381 A HN 1.456 nan 8.150 nan 0.000 0.411 382 G N -0.457 107.928 108.800 -0.692 0.000 2.325 382 G HA2 0.535 4.497 3.960 0.002 0.000 0.295 382 G HA3 0.535 4.497 3.960 0.002 0.000 0.295 382 G C -1.506 173.183 174.900 -0.351 0.000 1.274 382 G CA -0.579 44.327 45.100 -0.324 0.000 0.857 382 G HN 0.817 nan 8.290 nan 0.000 0.499 383 R N -1.115 119.246 120.500 -0.233 0.000 2.795 383 R HA 0.706 5.048 4.340 0.002 0.000 0.275 383 R C -1.334 174.879 176.300 -0.145 0.000 0.981 383 R CA -0.622 55.252 56.100 -0.376 0.000 0.917 383 R CB 2.385 32.274 30.300 -0.686 0.000 1.202 383 R HN 0.440 nan 8.270 nan 0.000 0.469 384 V N 4.412 124.267 119.914 -0.099 0.000 2.370 384 V HA 0.445 4.566 4.120 0.002 0.000 0.283 384 V C -0.041 176.010 176.094 -0.071 0.000 1.023 384 V CA -0.578 61.697 62.300 -0.041 0.000 0.857 384 V CB 1.175 33.019 31.823 0.035 0.000 0.985 384 V HN 0.593 nan 8.190 nan 0.000 0.443 385 V N 1.276 121.152 119.914 -0.062 0.000 3.126 385 V HA 0.863 4.984 4.120 0.002 0.000 0.314 385 V C -0.593 175.503 176.094 0.003 0.000 1.138 385 V CA -0.821 61.458 62.300 -0.036 0.000 1.034 385 V CB 2.223 34.014 31.823 -0.053 0.000 1.075 385 V HN 0.787 nan 8.190 nan 0.000 0.442 386 D N 0.341 120.765 120.400 0.040 0.000 2.529 386 D HA 0.277 4.919 4.640 0.002 0.000 0.273 386 D C 0.670 176.977 176.300 0.012 0.000 1.197 386 D CA -0.462 53.581 54.000 0.071 0.000 1.070 386 D CB 0.947 41.843 40.800 0.160 0.000 1.134 386 D HN 0.605 nan 8.370 nan 0.000 0.590 387 Q N -1.547 118.220 119.800 -0.055 0.000 2.436 387 Q HA -0.063 4.278 4.340 0.002 0.000 0.209 387 Q C 0.667 176.504 176.000 -0.271 0.000 0.965 387 Q CA 0.836 56.514 55.803 -0.207 0.000 0.910 387 Q CB -0.215 28.337 28.738 -0.311 0.000 0.980 387 Q HN 0.497 nan 8.270 nan 0.000 0.491 388 Y N -0.907 119.386 120.300 -0.013 0.000 2.466 388 Y HA 0.201 4.753 4.550 0.003 0.000 0.272 388 Y C 1.573 177.462 175.900 -0.019 0.000 1.169 388 Y CA 0.414 58.504 58.100 -0.016 0.000 1.285 388 Y CB 0.630 39.081 38.460 -0.013 0.000 1.078 388 Y HN 0.167 nan 8.280 nan 0.000 0.523 389 G N 0.493 109.343 108.800 0.084 0.000 2.159 389 G HA2 -0.311 3.651 3.960 0.002 0.000 0.256 389 G HA3 -0.311 3.651 3.960 0.002 0.000 0.256 389 G C 0.328 175.252 174.900 0.039 0.000 0.977 389 G CA -0.005 45.117 45.100 0.037 0.000 0.652 389 G HN 0.315 nan 8.290 nan 0.000 0.531 390 K N 0.997 121.440 120.400 0.071 0.000 2.270 390 K HA 0.445 4.766 4.320 0.002 0.000 0.276 390 K C -2.274 174.340 176.600 0.023 0.000 1.023 390 K CA -1.792 54.524 56.287 0.047 0.000 0.955 390 K CB 0.935 33.476 32.500 0.069 0.000 0.975 390 K HN 0.042 nan 8.250 nan 0.000 0.471 391 P HA 0.034 nan 4.420 nan 0.000 0.274 391 P C -1.197 176.107 177.300 0.007 0.000 1.231 391 P CA -0.434 62.651 63.100 -0.026 0.000 0.790 391 P CB 0.793 32.474 31.700 -0.032 0.000 0.951 392 V N 4.726 124.643 119.914 0.006 0.000 2.284 392 V HA 0.293 4.414 4.120 0.002 0.000 0.274 392 V C -1.956 174.162 176.094 0.040 0.000 1.023 392 V CA -1.734 60.591 62.300 0.041 0.000 0.808 392 V CB 0.984 32.842 31.823 0.057 0.000 1.035 392 V HN 0.572 nan 8.190 nan 0.000 0.445 393 P HA 0.286 nan 4.420 nan 0.000 0.279 393 P C -0.162 177.172 177.300 0.057 0.000 1.252 393 P CA -0.355 62.772 63.100 0.044 0.000 0.811 393 P CB 0.511 32.234 31.700 0.039 0.000 1.035 394 N N -2.546 116.188 118.700 0.056 0.000 2.716 394 N HA -0.158 4.583 4.740 0.002 0.000 0.250 394 N C -0.254 175.324 175.510 0.113 0.000 1.033 394 N CA 0.841 53.932 53.050 0.069 0.000 0.727 394 N CB -1.852 36.666 38.487 0.051 0.000 0.950 394 N HN 0.449 nan 8.380 nan 0.000 0.541 395 T N 0.094 114.718 114.554 0.116 0.000 2.925 395 T HA 0.578 4.929 4.350 0.002 0.000 0.285 395 T C -0.461 174.339 174.700 0.167 0.000 1.021 395 T CA -0.747 61.447 62.100 0.157 0.000 1.042 395 T CB 1.052 69.994 68.868 0.124 0.000 1.037 395 T HN 0.222 nan 8.240 nan 0.000 0.481 396 L N 5.229 126.582 121.223 0.218 0.000 2.276 396 L HA 0.643 4.984 4.340 0.002 0.000 0.286 396 L C -1.051 175.888 176.870 0.114 0.000 1.061 396 L CA -0.104 54.828 54.840 0.152 0.000 0.807 396 L CB 0.949 43.037 42.059 0.050 0.000 1.177 396 L HN 0.374 nan 8.230 nan 0.000 0.429 397 V N 5.071 125.056 119.914 0.118 0.000 2.409 397 V HA 0.526 4.647 4.120 0.002 0.000 0.291 397 V C -0.402 175.824 176.094 0.221 0.000 1.020 397 V CA -0.658 61.738 62.300 0.161 0.000 0.848 397 V CB 1.480 33.366 31.823 0.104 0.000 0.990 397 V HN 0.798 nan 8.190 nan 0.000 0.430 398 E N 4.830 125.110 120.200 0.134 0.000 2.256 398 E HA 0.822 5.174 4.350 0.002 0.000 0.267 398 E C -0.857 175.660 176.600 -0.137 0.000 0.892 398 E CA -0.888 55.553 56.400 0.068 0.000 0.775 398 E CB 2.552 32.311 29.700 0.098 0.000 1.207 398 E HN 0.732 nan 8.360 nan 0.000 0.420 399 M N 0.366 119.769 119.600 -0.329 0.000 2.531 399 M HA 0.767 5.249 4.480 0.002 0.000 0.286 399 M C -1.881 174.337 176.300 -0.137 0.000 1.232 399 M CA -0.666 54.262 55.300 -0.620 0.000 0.877 399 M CB 1.312 33.019 32.600 -1.489 0.000 1.726 399 M HN 0.592 nan 8.290 nan 0.000 0.463 400 W N 0.931 122.047 121.300 -0.306 0.000 3.213 400 W HA 0.839 5.501 4.660 0.003 0.000 0.318 400 W C -1.825 174.674 176.519 -0.034 0.000 1.248 400 W CA -0.407 56.849 57.345 -0.148 0.000 1.187 400 W CB 0.844 30.250 29.460 -0.089 0.000 1.403 400 W HN 1.197 nan 8.180 nan 0.000 0.556 401 Q N 1.691 121.524 119.800 0.055 0.000 2.782 401 Q HA 0.783 5.124 4.340 0.002 0.000 0.308 401 Q C -1.363 174.450 176.000 -0.312 0.000 0.883 401 Q CA -1.185 54.538 55.803 -0.134 0.000 0.755 401 Q CB 1.372 30.003 28.738 -0.179 0.000 1.454 401 Q HN 0.958 nan 8.270 nan 0.000 0.452 402 A N 0.896 123.268 122.820 -0.747 0.000 2.240 402 A HA 0.598 4.920 4.320 0.002 0.000 0.292 402 A C -0.211 177.217 177.584 -0.260 0.000 1.121 402 A CA -0.041 51.525 52.037 -0.785 0.000 0.851 402 A CB 0.050 18.419 19.000 -1.051 0.000 1.167 402 A HN 0.814 nan 8.150 nan 0.000 0.503 403 N N -0.768 117.809 118.700 -0.204 0.000 2.374 403 N HA 0.385 5.126 4.740 0.002 0.000 0.284 403 N C 0.914 176.213 175.510 -0.352 0.000 1.280 403 N CA 0.245 53.045 53.050 -0.415 0.000 0.963 403 N CB -0.030 38.298 38.487 -0.265 0.000 1.141 403 N HN 0.622 nan 8.380 nan 0.000 0.565 404 A N -1.386 121.203 122.820 -0.385 0.000 2.024 404 A HA 0.023 4.344 4.320 0.002 0.000 0.220 404 A C 1.794 179.301 177.584 -0.128 0.000 1.164 404 A CA 1.715 53.597 52.037 -0.258 0.000 0.643 404 A CB -1.485 17.370 19.000 -0.242 0.000 0.806 404 A HN 0.820 nan 8.150 nan 0.000 0.451 405 G N -2.425 106.335 108.800 -0.066 0.000 3.088 405 G HA2 0.387 4.348 3.960 0.002 0.000 0.217 405 G HA3 0.387 4.348 3.960 0.002 0.000 0.217 405 G C 1.073 176.091 174.900 0.197 0.000 1.159 405 G CA 0.458 45.587 45.100 0.049 0.000 0.760 405 G HN 1.595 nan 8.290 nan 0.000 0.550 406 G N -0.393 108.481 108.800 0.123 0.000 2.136 406 G HA2 -0.259 3.702 3.960 0.002 0.000 0.242 406 G HA3 -0.259 3.702 3.960 0.002 0.000 0.242 406 G C 0.332 175.468 174.900 0.393 0.000 0.989 406 G CA 0.287 45.531 45.100 0.240 0.000 0.682 406 G HN 0.697 nan 8.290 nan 0.000 0.522 407 R N -0.220 120.421 120.500 0.235 0.000 2.407 407 R HA 0.693 5.034 4.340 0.002 0.000 0.303 407 R C -0.433 175.920 176.300 0.088 0.000 0.981 407 R CA -0.804 55.469 56.100 0.288 0.000 0.905 407 R CB 0.285 30.704 30.300 0.199 0.000 1.099 407 R HN 0.167 nan 8.270 nan 0.000 0.459 408 Y N 1.967 122.358 120.300 0.152 0.000 2.376 408 Y HA 0.384 4.936 4.550 0.002 0.000 0.325 408 Y C 0.731 176.694 175.900 0.104 0.000 1.199 408 Y CA -0.451 57.702 58.100 0.088 0.000 1.206 408 Y CB 1.399 39.870 38.460 0.018 0.000 1.229 408 Y HN 0.387 nan 8.280 nan 0.000 0.480 409 R N 3.443 124.078 120.500 0.226 0.000 3.171 409 R HA 0.156 4.497 4.340 0.002 0.000 0.241 409 R C -1.402 174.986 176.300 0.147 0.000 1.421 409 R CA 0.009 56.172 56.100 0.105 0.000 1.444 409 R CB -0.472 29.790 30.300 -0.064 0.000 1.247 409 R HN 0.669 nan 8.270 nan 0.000 0.636 410 H N 1.668 120.791 119.070 0.088 0.000 2.974 410 H HA 0.158 4.716 4.556 0.002 0.000 0.366 410 H C -0.007 175.350 175.328 0.048 0.000 1.155 410 H CA -0.620 55.455 56.048 0.044 0.000 1.186 410 H CB 1.556 31.328 29.762 0.017 0.000 1.799 410 H HN 0.270 nan 8.280 nan 0.000 0.541 411 K N 2.231 122.736 120.400 0.175 0.000 2.052 411 K HA -0.227 4.095 4.320 0.002 0.000 0.215 411 K C 0.991 177.749 176.600 0.263 0.000 1.053 411 K CA 2.242 58.640 56.287 0.186 0.000 0.934 411 K CB -0.081 32.474 32.500 0.090 0.000 0.717 411 K HN 0.585 nan 8.250 nan 0.000 0.450 412 N N 0.871 119.812 118.700 0.402 0.000 2.521 412 N HA -0.079 4.662 4.740 0.002 0.000 0.188 412 N C -0.152 175.415 175.510 0.095 0.000 1.146 412 N CA -0.133 53.004 53.050 0.146 0.000 0.893 412 N CB 0.091 38.587 38.487 0.014 0.000 0.975 412 N HN 0.149 nan 8.380 nan 0.000 0.451 413 D N 0.833 121.329 120.400 0.161 0.000 2.396 413 D HA 0.128 4.769 4.640 0.002 0.000 0.225 413 D C 0.216 176.654 176.300 0.231 0.000 1.121 413 D CA -0.466 53.665 54.000 0.219 0.000 0.853 413 D CB 0.536 41.509 40.800 0.287 0.000 1.043 413 D HN -0.105 nan 8.370 nan 0.000 0.500 414 R N 3.418 124.046 120.500 0.214 0.000 2.552 414 R HA 0.061 4.402 4.340 0.002 0.000 0.314 414 R C -0.087 176.330 176.300 0.196 0.000 1.041 414 R CA -0.619 55.580 56.100 0.165 0.000 1.076 414 R CB -0.872 29.495 30.300 0.111 0.000 1.290 414 R HN 0.461 nan 8.270 nan 0.000 0.563 415 Y N 2.399 122.775 120.300 0.127 0.000 2.578 415 Y HA -0.093 4.459 4.550 0.003 0.000 0.339 415 Y C 1.620 177.563 175.900 0.072 0.000 1.231 415 Y CA -0.421 57.717 58.100 0.064 0.000 1.461 415 Y CB 0.791 39.298 38.460 0.078 0.000 1.323 415 Y HN 0.124 nan 8.280 nan 0.000 0.590 416 L N 3.227 124.189 121.223 -0.436 0.000 2.552 416 L HA 0.333 4.675 4.340 0.002 0.000 0.227 416 L C 0.722 177.297 176.870 -0.491 0.000 1.146 416 L CA 0.507 55.118 54.840 -0.380 0.000 0.858 416 L CB -0.765 41.167 42.059 -0.211 0.000 0.969 416 L HN 0.628 nan 8.230 nan 0.000 0.451 417 A N 1.962 124.257 122.820 -0.876 0.000 2.407 417 A HA 0.529 4.851 4.320 0.002 0.000 0.248 417 A C -2.138 175.343 177.584 -0.171 0.000 1.082 417 A CA -1.193 50.599 52.037 -0.409 0.000 0.785 417 A CB -0.407 18.405 19.000 -0.314 0.000 1.020 417 A HN 0.233 nan 8.150 nan 0.000 0.489 418 P HA 0.280 nan 4.420 nan 0.000 0.274 418 P C -0.523 176.778 177.300 0.001 0.000 1.246 418 P CA -0.226 62.854 63.100 -0.032 0.000 0.795 418 P CB 0.582 32.267 31.700 -0.024 0.000 1.006 419 L N 0.964 122.201 121.223 0.023 0.000 2.421 419 L HA 0.285 4.627 4.340 0.002 0.000 0.263 419 L C 0.843 177.733 176.870 0.033 0.000 1.122 419 L CA -0.231 54.632 54.840 0.038 0.000 0.804 419 L CB 0.380 42.468 42.059 0.047 0.000 1.150 419 L HN 0.369 nan 8.230 nan 0.000 0.457 420 D N 2.812 123.237 120.400 0.041 0.000 2.303 420 D HA 0.220 4.861 4.640 0.002 0.000 0.236 420 D C -1.736 174.624 176.300 0.100 0.000 1.068 420 D CA -2.214 51.820 54.000 0.057 0.000 0.830 420 D CB 1.817 42.636 40.800 0.032 0.000 1.109 420 D HN 0.141 nan 8.370 nan 0.000 0.496 421 P HA -0.113 nan 4.420 nan 0.000 0.219 421 P C 0.043 177.549 177.300 0.344 0.000 1.146 421 P CA 1.004 64.231 63.100 0.212 0.000 0.808 421 P CB 0.274 32.059 31.700 0.141 0.000 0.779 422 N N -2.060 116.804 118.700 0.274 0.000 2.268 422 N HA 0.147 4.888 4.740 0.002 0.000 0.204 422 N C -0.466 175.279 175.510 0.391 0.000 1.124 422 N CA -0.223 53.037 53.050 0.351 0.000 0.838 422 N CB -0.073 38.539 38.487 0.207 0.000 0.994 422 N HN 0.083 nan 8.380 nan 0.000 0.489 423 F N -0.571 119.356 119.950 -0.038 0.000 2.540 423 F HA 0.612 5.141 4.527 0.002 0.000 0.317 423 F C 0.942 176.249 175.800 -0.823 0.000 1.104 423 F CA -0.966 56.883 58.000 -0.252 0.000 0.913 423 F CB 1.494 40.394 39.000 -0.166 0.000 1.170 423 F HN -0.095 nan 8.300 nan 0.000 0.450 424 G N 1.647 109.662 108.800 -1.310 0.000 2.760 424 G HA2 0.386 4.347 3.960 0.002 0.000 0.214 424 G HA3 0.386 4.347 3.960 0.002 0.000 0.214 424 G C 0.891 175.250 174.900 -0.902 0.000 1.212 424 G CA 0.244 44.672 45.100 -1.120 0.000 0.858 424 G HN 1.724 nan 8.290 nan 0.000 0.611 425 G N -1.430 106.698 108.800 -1.120 0.000 2.143 425 G HA2 -0.019 3.942 3.960 0.002 0.000 0.175 425 G HA3 -0.019 3.942 3.960 0.002 0.000 0.175 425 G C -0.185 174.571 174.900 -0.240 0.000 1.004 425 G CA 0.040 44.731 45.100 -0.682 0.000 0.671 425 G HN 1.046 nan 8.290 nan 0.000 0.512 426 V N -0.469 119.320 119.914 -0.207 0.000 2.823 426 V HA 1.007 5.129 4.120 0.002 0.000 0.312 426 V C 0.594 176.641 176.094 -0.078 0.000 1.072 426 V CA -0.055 62.199 62.300 -0.076 0.000 0.937 426 V CB 1.914 33.709 31.823 -0.046 0.000 1.013 426 V HN 1.300 nan 8.190 nan 0.000 0.430 427 G N 2.762 111.521 108.800 -0.069 0.000 2.673 427 G HA2 0.800 4.762 3.960 0.002 0.000 0.292 427 G HA3 0.800 4.762 3.960 0.002 0.000 0.292 427 G C -1.541 173.446 174.900 0.145 0.000 1.450 427 G CA -0.969 44.154 45.100 0.038 0.000 0.837 427 G HN 0.899 nan 8.290 nan 0.000 0.505 428 R N -1.622 119.128 120.500 0.417 0.000 2.739 428 R HA 0.840 5.182 4.340 0.002 0.000 0.271 428 R C -1.364 175.142 176.300 0.343 0.000 1.010 428 R CA -0.900 55.440 56.100 0.400 0.000 0.897 428 R CB 1.583 32.064 30.300 0.301 0.000 1.236 428 R HN 1.022 nan 8.270 nan 0.000 0.466 429 C N 1.970 121.325 119.300 0.092 0.000 3.113 429 C HA 0.583 5.045 4.460 0.002 0.000 0.376 429 C C -1.601 173.215 174.990 -0.290 0.000 1.077 429 C CA -0.714 58.131 59.018 -0.289 0.000 1.253 429 C CB 1.516 28.960 27.740 -0.492 0.000 1.637 429 C HN 0.905 nan 8.230 nan 0.000 0.535 430 L N 5.249 126.185 121.223 -0.479 0.000 2.289 430 L HA 0.641 4.983 4.340 0.002 0.000 0.285 430 L C 1.047 177.857 176.870 -0.101 0.000 1.049 430 L CA 0.602 55.318 54.840 -0.207 0.000 0.804 430 L CB 1.861 43.768 42.059 -0.254 0.000 1.195 430 L HN 0.947 nan 8.230 nan 0.000 0.428 431 T N 0.327 114.888 114.554 0.010 0.000 2.903 431 T HA 0.240 4.591 4.350 0.002 0.000 0.314 431 T C 0.076 174.794 174.700 0.031 0.000 1.078 431 T CA -0.514 61.618 62.100 0.054 0.000 1.114 431 T CB 0.411 69.334 68.868 0.091 0.000 0.987 431 T HN 0.690 nan 8.240 nan 0.000 0.548 432 D N 1.098 121.530 120.400 0.053 0.000 2.440 432 D HA 0.225 4.866 4.640 0.002 0.000 0.269 432 D C 1.402 177.740 176.300 0.062 0.000 1.249 432 D CA -0.617 53.411 54.000 0.047 0.000 1.055 432 D CB -0.171 40.662 40.800 0.056 0.000 1.104 432 D HN 0.390 nan 8.370 nan 0.000 0.561 433 S N -1.117 114.617 115.700 0.058 0.000 2.402 433 S HA -0.169 4.302 4.470 0.002 0.000 0.233 433 S C 1.100 175.741 174.600 0.070 0.000 1.030 433 S CA 1.275 59.507 58.200 0.054 0.000 1.003 433 S CB -0.353 62.874 63.200 0.045 0.000 0.813 433 S HN 0.524 nan 8.310 nan 0.000 0.477 434 D N 0.224 120.699 120.400 0.124 0.000 2.340 434 D HA 0.202 4.843 4.640 0.002 0.000 0.220 434 D C 1.246 177.537 176.300 -0.016 0.000 1.039 434 D CA 0.589 54.678 54.000 0.148 0.000 0.866 434 D CB 0.297 41.327 40.800 0.383 0.000 0.913 434 D HN 0.521 nan 8.370 nan 0.000 0.523 435 G N 1.000 109.788 108.800 -0.019 0.000 2.132 435 G HA2 -0.277 3.685 3.960 0.002 0.000 0.234 435 G HA3 -0.277 3.685 3.960 0.002 0.000 0.234 435 G C -0.216 174.563 174.900 -0.202 0.000 0.989 435 G CA -0.285 44.748 45.100 -0.112 0.000 0.676 435 G HN 0.267 nan 8.290 nan 0.000 0.522 436 Y N 0.196 120.502 120.300 0.010 0.000 2.320 436 Y HA 0.619 5.171 4.550 0.002 0.000 0.334 436 Y C 0.561 176.449 175.900 -0.019 0.000 1.055 436 Y CA -0.698 57.375 58.100 -0.044 0.000 1.143 436 Y CB 0.913 39.323 38.460 -0.084 0.000 1.193 436 Y HN 0.423 nan 8.280 nan 0.000 0.477 437 Y N -0.326 120.038 120.300 0.107 0.000 2.576 437 Y HA 0.843 5.394 4.550 0.002 0.000 0.346 437 Y C -0.863 175.012 175.900 -0.040 0.000 1.018 437 Y CA -1.601 56.465 58.100 -0.057 0.000 1.050 437 Y CB 1.832 40.247 38.460 -0.075 0.000 1.280 437 Y HN 0.449 nan 8.280 nan 0.000 0.474 438 S N 1.761 117.411 115.700 -0.083 0.000 2.535 438 S HA 0.790 5.262 4.470 0.002 0.000 0.272 438 S C -2.067 172.503 174.600 -0.050 0.000 1.149 438 S CA -0.624 57.559 58.200 -0.030 0.000 0.888 438 S CB 0.908 64.103 63.200 -0.008 0.000 1.110 438 S HN 0.613 nan 8.310 nan 0.000 0.463 439 F N 1.298 121.469 119.950 0.368 0.000 2.577 439 F HA 0.702 5.230 4.527 0.002 0.000 0.318 439 F C 0.390 176.299 175.800 0.183 0.000 1.065 439 F CA -0.767 57.401 58.000 0.279 0.000 0.929 439 F CB 2.138 41.294 39.000 0.261 0.000 1.237 439 F HN 0.690 nan 8.300 nan 0.000 0.468 440 R N 1.272 121.954 120.500 0.304 0.000 2.513 440 R HA 0.677 5.018 4.340 0.002 0.000 0.301 440 R C -1.045 175.355 176.300 0.167 0.000 0.968 440 R CA -0.004 56.204 56.100 0.179 0.000 0.872 440 R CB 1.956 32.303 30.300 0.077 0.000 1.177 440 R HN 0.902 nan 8.270 nan 0.000 0.444 441 T N 3.006 117.660 114.554 0.167 0.000 2.612 441 T HA 0.535 4.886 4.350 0.002 0.000 0.296 441 T C -1.271 173.485 174.700 0.093 0.000 1.148 441 T CA -0.609 61.595 62.100 0.173 0.000 1.077 441 T CB 0.776 69.751 68.868 0.178 0.000 1.591 441 T HN 0.548 nan 8.240 nan 0.000 0.479 442 I N -0.111 120.466 120.570 0.011 0.000 2.693 442 I HA 0.726 4.897 4.170 0.002 0.000 0.303 442 I C -0.391 175.603 176.117 -0.204 0.000 1.025 442 I CA -1.204 60.008 61.300 -0.147 0.000 1.086 442 I CB 1.623 39.438 38.000 -0.308 0.000 1.268 442 I HN 0.516 nan 8.210 nan 0.000 0.440 443 K N 5.151 125.401 120.400 -0.251 0.000 2.379 443 K HA 0.375 4.696 4.320 0.002 0.000 0.284 443 K C -2.348 174.019 176.600 -0.388 0.000 1.044 443 K CA -1.284 54.749 56.287 -0.422 0.000 0.974 443 K CB 0.555 32.734 32.500 -0.535 0.000 0.962 443 K HN 0.459 nan 8.250 nan 0.000 0.474 444 P HA 0.170 nan 4.420 nan 0.000 0.276 444 P C -0.444 176.718 177.300 -0.230 0.000 1.244 444 P CA -0.512 62.411 63.100 -0.295 0.000 0.801 444 P CB 1.216 32.749 31.700 -0.278 0.000 1.006 445 G N 1.245 109.961 108.800 -0.139 0.000 2.437 445 G HA2 0.540 4.501 3.960 0.002 0.000 0.319 445 G HA3 0.540 4.501 3.960 0.002 0.000 0.319 445 G C -2.619 172.331 174.900 0.083 0.000 1.158 445 G CA -1.615 43.468 45.100 -0.028 0.000 0.899 445 G HN 0.325 nan 8.290 nan 0.000 0.502 446 P HA 0.116 nan 4.420 nan 0.000 0.270 446 P C -1.374 176.180 177.300 0.423 0.000 1.223 446 P CA -0.006 63.272 63.100 0.296 0.000 0.785 446 P CB 0.502 32.358 31.700 0.260 0.000 0.923 447 Y N 2.383 122.850 120.300 0.278 0.000 2.373 447 Y HA 0.436 4.988 4.550 0.002 0.000 0.336 447 Y C -2.661 173.209 175.900 -0.050 0.000 0.979 447 Y CA -2.731 55.410 58.100 0.069 0.000 1.080 447 Y CB 2.032 40.583 38.460 0.151 0.000 1.190 447 Y HN 0.245 nan 8.280 nan 0.000 0.446 448 P HA 0.159 nan 4.420 nan 0.000 0.279 448 P C -1.242 175.607 177.300 -0.752 0.000 1.239 448 P CA 0.260 62.569 63.100 -1.318 0.000 0.789 448 P CB 0.778 31.325 31.700 -1.921 0.000 0.933 449 W N 2.009 122.929 121.300 -0.634 0.000 3.118 449 W HA 0.423 5.084 4.660 0.002 0.000 0.328 449 W C -0.951 175.439 176.519 -0.216 0.000 1.239 449 W CA -1.341 55.816 57.345 -0.313 0.000 1.176 449 W CB 0.484 29.933 29.460 -0.018 0.000 1.433 449 W HN 0.204 nan 8.180 nan 0.000 0.562 450 R N 2.760 123.183 120.500 -0.128 0.000 2.893 450 R HA 0.094 4.435 4.340 0.002 0.000 0.243 450 R C -0.103 175.966 176.300 -0.384 0.000 1.481 450 R CA 0.125 56.075 56.100 -0.249 0.000 1.250 450 R CB -0.013 30.222 30.300 -0.107 0.000 1.213 450 R HN 0.503 nan 8.270 nan 0.000 0.609 451 N N 0.823 119.094 118.700 -0.716 0.000 2.871 451 N HA 0.144 4.885 4.740 0.002 0.000 0.204 451 N C 0.628 175.884 175.510 -0.424 0.000 1.233 451 N CA 0.348 52.958 53.050 -0.733 0.000 1.124 451 N CB 0.193 37.826 38.487 -1.423 0.000 1.414 451 N HN 0.353 nan 8.380 nan 0.000 0.511 452 G N -0.446 108.102 108.800 -0.420 0.000 2.543 452 G HA2 0.328 4.290 3.960 0.002 0.000 0.290 452 G HA3 0.328 4.290 3.960 0.002 0.000 0.290 452 G C -1.828 172.933 174.900 -0.232 0.000 1.310 452 G CA -0.720 44.240 45.100 -0.233 0.000 1.025 452 G HN 0.321 nan 8.290 nan 0.000 0.502 453 P HA 0.005 nan 4.420 nan 0.000 0.223 453 P C 0.463 177.696 177.300 -0.111 0.000 1.151 453 P CA 0.980 64.009 63.100 -0.119 0.000 0.787 453 P CB 0.372 32.030 31.700 -0.070 0.000 0.788 454 N N -0.292 118.354 118.700 -0.089 0.000 2.664 454 N HA 0.083 4.824 4.740 0.002 0.000 0.287 454 N C -1.479 174.058 175.510 0.044 0.000 1.869 454 N CA -0.200 52.853 53.050 0.004 0.000 0.832 454 N CB -0.246 38.313 38.487 0.120 0.000 1.293 454 N HN -0.265 nan 8.380 nan 0.000 0.498 455 D N 0.299 120.591 120.400 -0.181 0.000 2.210 455 D HA 0.348 4.990 4.640 0.002 0.000 0.249 455 D C -0.627 175.619 176.300 -0.090 0.000 1.078 455 D CA 0.312 54.234 54.000 -0.130 0.000 0.875 455 D CB 0.615 41.127 40.800 -0.480 0.000 1.175 455 D HN 0.224 nan 8.370 nan 0.000 0.440 456 W N 2.111 123.538 121.300 0.212 0.000 2.781 456 W HA 0.330 4.991 4.660 0.002 0.000 0.333 456 W C 0.182 176.870 176.519 0.282 0.000 1.047 456 W CA -0.924 56.568 57.345 0.244 0.000 1.236 456 W CB 1.090 30.606 29.460 0.092 0.000 1.394 456 W HN -0.105 nan 8.180 nan 0.000 0.466 457 R N 2.845 123.611 120.500 0.444 0.000 2.543 457 R HA 0.301 4.643 4.340 0.002 0.000 0.277 457 R C -2.236 174.227 176.300 0.273 0.000 1.074 457 R CA -2.145 54.061 56.100 0.177 0.000 1.076 457 R CB -0.107 30.192 30.300 -0.002 0.000 0.993 457 R HN 0.104 nan 8.270 nan 0.000 0.459 458 P HA 0.046 nan 4.420 nan 0.000 0.272 458 P C -0.679 176.846 177.300 0.375 0.000 1.230 458 P CA -0.204 63.019 63.100 0.204 0.000 0.788 458 P CB 0.510 32.264 31.700 0.090 0.000 0.949 459 A N 2.880 125.878 122.820 0.295 0.000 2.546 459 A HA 0.326 4.647 4.320 0.002 0.000 0.243 459 A C 0.339 178.170 177.584 0.410 0.000 1.063 459 A CA 0.651 52.840 52.037 0.254 0.000 0.757 459 A CB -0.726 18.304 19.000 0.049 0.000 0.991 459 A HN 0.785 nan 8.150 nan 0.000 0.503 460 H N -0.490 118.627 119.070 0.078 0.000 3.014 460 H HA 0.673 5.231 4.556 0.002 0.000 0.337 460 H C -1.894 173.267 175.328 -0.278 0.000 1.320 460 H CA -1.299 54.630 56.048 -0.198 0.000 1.128 460 H CB 0.925 30.424 29.762 -0.439 0.000 1.862 460 H HN 0.458 nan 8.280 nan 0.000 0.536 461 I N 2.260 122.558 120.570 -0.453 0.000 2.499 461 I HA 0.176 4.348 4.170 0.002 0.000 0.288 461 I C -0.165 175.602 176.117 -0.584 0.000 1.048 461 I CA -0.643 60.376 61.300 -0.469 0.000 1.062 461 I CB 1.849 39.692 38.000 -0.262 0.000 1.238 461 I HN 0.445 nan 8.210 nan 0.000 0.426 462 H N 5.657 124.282 119.070 -0.742 0.000 2.652 462 H HA 0.361 4.919 4.556 0.003 0.000 0.349 462 H C -1.171 173.629 175.328 -0.880 0.000 1.099 462 H CA 0.485 55.938 56.048 -0.992 0.000 1.417 462 H CB 1.208 29.582 29.762 -2.313 0.000 1.457 462 H HN 0.294 nan 8.280 nan 0.000 0.568 463 F N -0.292 119.383 119.950 -0.458 0.000 2.565 463 F HA 0.442 4.971 4.527 0.003 0.000 0.313 463 F C 0.454 176.272 175.800 0.031 0.000 1.091 463 F CA -0.616 57.282 58.000 -0.169 0.000 0.915 463 F CB 2.474 41.432 39.000 -0.070 0.000 1.208 463 F HN 0.563 nan 8.300 nan 0.000 0.453 464 G N 2.963 111.940 108.800 0.294 0.000 2.643 464 G HA2 0.713 4.674 3.960 0.002 0.000 0.305 464 G HA3 0.713 4.674 3.960 0.002 0.000 0.305 464 G C -1.864 173.162 174.900 0.212 0.000 1.387 464 G CA -0.558 44.705 45.100 0.272 0.000 0.982 464 G HN 0.420 nan 8.290 nan 0.000 0.501 465 I N 1.598 122.274 120.570 0.176 0.000 2.499 465 I HA 0.254 4.426 4.170 0.002 0.000 0.288 465 I C 1.250 177.442 176.117 0.125 0.000 1.048 465 I CA -0.664 60.722 61.300 0.144 0.000 1.062 465 I CB 2.215 40.291 38.000 0.127 0.000 1.238 465 I HN 0.562 nan 8.210 nan 0.000 0.426 466 S N 4.078 119.863 115.700 0.142 0.000 2.345 466 S HA 0.315 4.786 4.470 0.002 0.000 0.219 466 S C 1.186 175.856 174.600 0.118 0.000 1.031 466 S CA 0.525 58.827 58.200 0.170 0.000 0.984 466 S CB -0.692 62.698 63.200 0.316 0.000 0.874 466 S HN 1.475 nan 8.310 nan 0.000 0.451 467 G N 1.842 110.711 108.800 0.115 0.000 2.782 467 G HA2 -0.140 3.821 3.960 0.002 0.000 0.228 467 G HA3 -0.140 3.821 3.960 0.002 0.000 0.228 467 G C -2.035 172.912 174.900 0.078 0.000 1.372 467 G CA -0.232 44.916 45.100 0.079 0.000 0.862 467 G HN 0.380 nan 8.290 nan 0.000 0.547 468 P HA 0.132 nan 4.420 nan 0.000 0.229 468 P C 0.872 178.205 177.300 0.055 0.000 1.160 468 P CA 1.848 65.014 63.100 0.110 0.000 0.777 468 P CB 0.098 31.936 31.700 0.229 0.000 0.814 469 S N -1.108 114.533 115.700 -0.099 0.000 2.705 469 S HA 0.415 4.887 4.470 0.002 0.000 0.280 469 S C 0.913 175.419 174.600 -0.157 0.000 1.174 469 S CA -0.753 57.356 58.200 -0.151 0.000 0.823 469 S CB 0.433 63.445 63.200 -0.314 0.000 1.162 469 S HN -0.004 nan 8.310 nan 0.000 0.487 470 I N -1.602 118.901 120.570 -0.111 0.000 3.111 470 I HA 0.310 4.481 4.170 0.002 0.000 0.272 470 I C 1.923 177.969 176.117 -0.119 0.000 1.268 470 I CA 0.780 62.038 61.300 -0.070 0.000 1.467 470 I CB -0.516 37.468 38.000 -0.027 0.000 1.087 470 I HN 0.637 nan 8.210 nan 0.000 0.467 471 A N 1.775 124.454 122.820 -0.235 0.000 2.067 471 A HA -0.072 4.249 4.320 0.002 0.000 0.217 471 A C 2.379 179.792 177.584 -0.284 0.000 1.156 471 A CA 1.715 53.593 52.037 -0.265 0.000 0.683 471 A CB -0.895 17.907 19.000 -0.331 0.000 0.808 471 A HN 0.618 nan 8.150 nan 0.000 0.455 472 T N -2.517 111.835 114.554 -0.336 0.000 3.037 472 T HA 0.131 4.482 4.350 0.002 0.000 0.252 472 T C 0.894 175.556 174.700 -0.063 0.000 1.073 472 T CA 0.459 62.436 62.100 -0.205 0.000 1.091 472 T CB -0.354 68.384 68.868 -0.217 0.000 0.935 472 T HN 0.310 nan 8.240 nan 0.000 0.488 473 K N 1.710 122.085 120.400 -0.042 0.000 2.524 473 K HA 0.338 4.659 4.320 0.002 0.000 0.279 473 K C -0.811 175.813 176.600 0.040 0.000 0.993 473 K CA -0.286 56.017 56.287 0.026 0.000 1.030 473 K CB 0.030 32.557 32.500 0.045 0.000 0.891 473 K HN 0.372 nan 8.250 nan 0.000 0.488 474 L N 4.664 125.934 121.223 0.079 0.000 2.466 474 L HA 0.573 4.914 4.340 0.002 0.000 0.258 474 L C -1.576 175.377 176.870 0.139 0.000 0.973 474 L CA -0.540 54.361 54.840 0.102 0.000 0.826 474 L CB 1.685 43.814 42.059 0.116 0.000 1.372 474 L HN 0.808 nan 8.230 nan 0.000 0.409 475 I N 2.798 123.456 120.570 0.148 0.000 2.530 475 I HA 0.676 4.848 4.170 0.002 0.000 0.297 475 I C -0.222 175.989 176.117 0.157 0.000 1.011 475 I CA -0.271 61.142 61.300 0.189 0.000 1.107 475 I CB 2.210 40.349 38.000 0.232 0.000 1.285 475 I HN 0.668 nan 8.210 nan 0.000 0.436 476 T N 4.012 118.649 114.554 0.137 0.000 2.671 476 T HA 0.469 4.820 4.350 0.002 0.000 0.300 476 T C -1.806 172.858 174.700 -0.060 0.000 1.238 476 T CA -0.504 61.636 62.100 0.066 0.000 1.020 476 T CB 1.849 70.777 68.868 0.099 0.000 1.503 476 T HN 0.609 nan 8.240 nan 0.000 0.497 477 Q N 0.769 120.438 119.800 -0.219 0.000 2.423 477 Q HA 0.653 4.994 4.340 0.002 0.000 0.278 477 Q C -1.381 174.139 176.000 -0.801 0.000 1.097 477 Q CA -0.840 54.628 55.803 -0.558 0.000 0.809 477 Q CB 3.049 31.323 28.738 -0.774 0.000 1.391 477 Q HN 0.618 nan 8.270 nan 0.000 0.428 478 L N 1.604 122.223 121.223 -1.007 0.000 2.307 478 L HA 0.570 4.911 4.340 0.002 0.000 0.284 478 L C -1.697 174.440 176.870 -1.221 0.000 1.023 478 L CA -0.570 53.502 54.840 -1.281 0.000 0.810 478 L CB 0.691 41.890 42.059 -1.433 0.000 1.231 478 L HN 0.604 nan 8.230 nan 0.000 0.423 479 Y N 3.339 123.289 120.300 -0.582 0.000 2.567 479 Y HA 0.539 5.091 4.550 0.003 0.000 0.333 479 Y C -0.636 174.897 175.900 -0.611 0.000 1.106 479 Y CA -0.685 57.168 58.100 -0.412 0.000 1.157 479 Y CB 1.487 39.828 38.460 -0.198 0.000 1.277 479 Y HN 0.363 nan 8.280 nan 0.000 0.490 480 F N 0.269 120.206 119.950 -0.022 0.000 2.420 480 F HA 0.263 4.792 4.527 0.002 0.000 0.342 480 F C 0.455 176.269 175.800 0.024 0.000 1.113 480 F CA -1.282 56.649 58.000 -0.116 0.000 1.059 480 F CB 1.081 39.905 39.000 -0.293 0.000 1.128 480 F HN 0.447 nan 8.300 nan 0.000 0.475 481 E N 1.991 122.339 120.200 0.246 0.000 2.765 481 E HA 0.186 4.538 4.350 0.002 0.000 0.256 481 E C 1.218 177.930 176.600 0.186 0.000 0.935 481 E CA 1.161 57.689 56.400 0.214 0.000 0.954 481 E CB 0.082 29.947 29.700 0.274 0.000 0.908 481 E HN 0.944 nan 8.360 nan 0.000 0.500 482 G N 4.051 112.921 108.800 0.116 0.000 2.179 482 G HA2 -0.300 3.662 3.960 0.002 0.000 0.260 482 G HA3 -0.300 3.662 3.960 0.002 0.000 0.260 482 G C 0.065 175.004 174.900 0.065 0.000 0.977 482 G CA 0.147 45.296 45.100 0.082 0.000 0.641 482 G HN 0.747 nan 8.290 nan 0.000 0.533 483 D N 1.514 121.963 120.400 0.083 0.000 2.412 483 D HA 0.240 4.882 4.640 0.002 0.000 0.257 483 D C -0.041 176.271 176.300 0.020 0.000 1.217 483 D CA -1.031 53.004 54.000 0.058 0.000 0.897 483 D CB 1.203 42.064 40.800 0.101 0.000 1.132 483 D HN 0.235 nan 8.370 nan 0.000 0.493 484 P HA -0.070 nan 4.420 nan 0.000 0.234 484 P C 1.487 178.775 177.300 -0.019 0.000 1.167 484 P CA 0.504 63.596 63.100 -0.013 0.000 0.763 484 P CB 0.290 31.978 31.700 -0.020 0.000 0.835 485 L N -1.280 119.936 121.223 -0.010 0.000 2.418 485 L HA 0.027 4.368 4.340 0.002 0.000 0.218 485 L C 2.484 179.330 176.870 -0.039 0.000 1.125 485 L CA 0.294 55.133 54.840 -0.001 0.000 0.835 485 L CB -0.549 41.535 42.059 0.042 0.000 0.953 485 L HN -0.136 nan 8.230 nan 0.000 0.454 486 I N 0.883 121.406 120.570 -0.078 0.000 2.118 486 I HA -0.256 3.915 4.170 0.002 0.000 0.241 486 I C -0.373 175.643 176.117 -0.170 0.000 1.070 486 I CA 1.738 62.926 61.300 -0.186 0.000 1.327 486 I CB -1.318 36.567 38.000 -0.193 0.000 1.034 486 I HN 0.231 nan 8.210 nan 0.000 0.405 487 P HA -0.071 nan 4.420 nan 0.000 0.226 487 P C 1.496 178.763 177.300 -0.055 0.000 1.153 487 P CA 1.300 64.353 63.100 -0.079 0.000 0.777 487 P CB 0.026 31.696 31.700 -0.050 0.000 0.794 488 M N -2.468 117.110 119.600 -0.037 0.000 2.465 488 M HA 0.060 4.541 4.480 0.002 0.000 0.249 488 M C 0.629 176.941 176.300 0.021 0.000 1.130 488 M CA 0.014 55.314 55.300 0.000 0.000 1.067 488 M CB 0.010 32.625 32.600 0.025 0.000 1.394 488 M HN -0.094 nan 8.290 nan 0.000 0.483 489 C N 2.883 122.177 119.300 -0.010 0.000 2.482 489 C HA 0.225 4.686 4.460 0.002 0.000 0.378 489 C C -1.108 173.886 174.990 0.007 0.000 1.284 489 C CA -1.653 57.379 59.018 0.024 0.000 1.826 489 C CB 0.391 28.100 27.740 -0.051 0.000 2.473 489 C HN 0.258 nan 8.230 nan 0.000 0.562 490 P HA -0.076 nan 4.420 nan 0.000 0.218 490 P C 1.426 178.735 177.300 0.014 0.000 1.149 490 P CA 1.479 64.636 63.100 0.095 0.000 0.817 490 P CB 0.044 31.857 31.700 0.188 0.000 0.785 491 I N -1.227 119.273 120.570 -0.116 0.000 2.202 491 I HA -0.190 3.981 4.170 0.002 0.000 0.242 491 I C 2.266 178.273 176.117 -0.183 0.000 1.091 491 I CA 1.201 62.303 61.300 -0.330 0.000 1.368 491 I CB -0.764 36.898 38.000 -0.563 0.000 1.058 491 I HN -0.191 nan 8.210 nan 0.000 0.410 492 V N 1.174 120.966 119.914 -0.203 0.000 2.233 492 V HA -0.320 3.802 4.120 0.002 0.000 0.247 492 V C 2.164 178.174 176.094 -0.141 0.000 1.050 492 V CA 1.971 64.133 62.300 -0.230 0.000 1.010 492 V CB -0.777 30.806 31.823 -0.401 0.000 0.637 492 V HN 0.413 nan 8.190 nan 0.000 0.444 493 K N 1.195 121.532 120.400 -0.104 0.000 2.589 493 K HA -0.113 4.209 4.320 0.002 0.000 0.195 493 K C 2.022 178.604 176.600 -0.029 0.000 1.040 493 K CA 1.279 57.530 56.287 -0.061 0.000 0.950 493 K CB -0.369 32.110 32.500 -0.036 0.000 0.781 493 K HN 0.686 nan 8.250 nan 0.000 0.486 494 S N 0.671 116.359 115.700 -0.020 0.000 2.481 494 S HA -0.033 4.438 4.470 0.002 0.000 0.231 494 S C 0.876 175.470 174.600 -0.009 0.000 0.996 494 S CA 0.267 58.483 58.200 0.026 0.000 0.942 494 S CB -0.336 62.902 63.200 0.063 0.000 0.768 494 S HN 0.177 nan 8.310 nan 0.000 0.520 495 I N 2.129 122.663 120.570 -0.060 0.000 2.291 495 I HA 0.286 4.458 4.170 0.002 0.000 0.292 495 I C 1.488 177.535 176.117 -0.116 0.000 1.064 495 I CA -0.387 60.843 61.300 -0.116 0.000 1.269 495 I CB 1.039 38.928 38.000 -0.185 0.000 1.418 495 I HN 0.214 nan 8.210 nan 0.000 0.485 496 A N 5.687 128.453 122.820 -0.091 0.000 1.902 496 A HA -0.195 4.126 4.320 0.002 0.000 0.217 496 A C 1.152 178.683 177.584 -0.088 0.000 1.181 496 A CA 1.166 53.165 52.037 -0.063 0.000 0.623 496 A CB -0.419 18.567 19.000 -0.024 0.000 0.818 496 A HN 0.814 nan 8.150 nan 0.000 0.443 497 N N -0.356 118.255 118.700 -0.149 0.000 2.434 497 N HA 0.292 5.034 4.740 0.002 0.000 0.272 497 N C -2.211 173.178 175.510 -0.203 0.000 1.040 497 N CA -1.701 51.260 53.050 -0.148 0.000 0.956 497 N CB 1.477 39.884 38.487 -0.134 0.000 1.108 497 N HN -0.107 nan 8.380 nan 0.000 0.481 498 P HA -0.092 nan 4.420 nan 0.000 0.220 498 P C 0.166 177.408 177.300 -0.096 0.000 1.148 498 P CA 1.126 64.169 63.100 -0.096 0.000 0.803 498 P CB 0.284 31.956 31.700 -0.046 0.000 0.782 499 E N -0.266 119.892 120.200 -0.069 0.000 2.150 499 E HA -0.082 4.270 4.350 0.002 0.000 0.193 499 E C 2.112 178.645 176.600 -0.111 0.000 0.985 499 E CA 1.241 57.651 56.400 0.016 0.000 0.814 499 E CB -0.858 28.968 29.700 0.210 0.000 0.752 499 E HN 0.155 nan 8.360 nan 0.000 0.466 500 A N 0.552 123.041 122.820 -0.551 0.000 1.969 500 A HA -0.114 4.207 4.320 0.002 0.000 0.218 500 A C 2.379 179.734 177.584 -0.381 0.000 1.169 500 A CA 0.993 52.476 52.037 -0.922 0.000 0.635 500 A CB -0.477 17.576 19.000 -1.579 0.000 0.810 500 A HN 0.149 nan 8.150 nan 0.000 0.445 501 V N 0.060 119.819 119.914 -0.258 0.000 2.427 501 V HA -0.239 3.882 4.120 0.002 0.000 0.248 501 V C 2.607 178.671 176.094 -0.049 0.000 1.051 501 V CA 1.836 64.052 62.300 -0.140 0.000 1.048 501 V CB -0.725 31.013 31.823 -0.142 0.000 0.666 501 V HN 0.539 nan 8.190 nan 0.000 0.456 502 Q N -0.160 119.619 119.800 -0.034 0.000 2.181 502 Q HA -0.244 4.097 4.340 0.002 0.000 0.205 502 Q C 2.222 178.258 176.000 0.061 0.000 0.980 502 Q CA 1.449 57.265 55.803 0.022 0.000 0.862 502 Q CB -0.326 28.431 28.738 0.031 0.000 0.905 502 Q HN 0.689 nan 8.270 nan 0.000 0.429 503 Q N -0.234 119.603 119.800 0.061 0.000 2.364 503 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 503 Q C 1.654 177.745 176.000 0.151 0.000 0.970 503 Q CA 0.491 56.349 55.803 0.090 0.000 0.888 503 Q CB 0.204 29.006 28.738 0.107 0.000 0.951 503 Q HN 0.365 nan 8.270 nan 0.000 0.469 504 L N 0.205 121.531 121.223 0.173 0.000 2.607 504 L HA 0.211 4.552 4.340 0.002 0.000 0.228 504 L C 0.387 177.361 176.870 0.174 0.000 1.123 504 L CA -0.033 54.953 54.840 0.244 0.000 0.890 504 L CB 0.383 42.575 42.059 0.222 0.000 1.103 504 L HN 0.101 nan 8.230 nan 0.000 0.468 505 I N 0.892 121.560 120.570 0.164 0.000 2.304 505 I HA 0.267 4.438 4.170 0.002 0.000 0.291 505 I C 0.623 176.808 176.117 0.113 0.000 1.018 505 I CA -0.368 60.985 61.300 0.088 0.000 1.260 505 I CB 1.402 39.455 38.000 0.087 0.000 1.390 505 I HN -0.056 nan 8.210 nan 0.000 0.475 506 A N 7.398 130.206 122.820 -0.020 0.000 2.440 506 A HA 0.386 4.707 4.320 0.002 0.000 0.251 506 A C -0.076 177.660 177.584 0.254 0.000 1.089 506 A CA -0.410 51.688 52.037 0.102 0.000 0.779 506 A CB 0.239 19.148 19.000 -0.151 0.000 1.022 506 A HN 0.517 nan 8.150 nan 0.000 0.492 507 K N 1.648 122.207 120.400 0.264 0.000 2.172 507 K HA 0.333 4.655 4.320 0.002 0.000 0.276 507 K C -0.317 176.363 176.600 0.134 0.000 1.013 507 K CA -0.832 55.578 56.287 0.206 0.000 0.913 507 K CB 1.361 33.928 32.500 0.113 0.000 1.055 507 K HN 0.622 nan 8.250 nan 0.000 0.461 508 L N 2.119 123.338 121.223 -0.006 0.000 2.490 508 L HA 0.030 4.371 4.340 0.002 0.000 0.274 508 L C -0.136 176.599 176.870 -0.224 0.000 1.201 508 L CA 0.785 55.362 54.840 -0.439 0.000 0.869 508 L CB 0.216 42.127 42.059 -0.246 0.000 1.123 508 L HN 0.502 nan 8.230 nan 0.000 0.484 509 D N 4.723 124.960 120.400 -0.271 0.000 2.404 509 D HA 0.181 4.822 4.640 0.002 0.000 0.267 509 D C 0.738 176.974 176.300 -0.106 0.000 1.194 509 D CA -0.365 53.566 54.000 -0.116 0.000 0.910 509 D CB 0.686 41.453 40.800 -0.055 0.000 1.090 509 D HN 0.510 nan 8.370 nan 0.000 0.511 510 M N 1.252 120.799 119.600 -0.088 0.000 2.279 510 M HA -0.091 4.390 4.480 0.002 0.000 0.264 510 M C 1.185 177.459 176.300 -0.042 0.000 1.062 510 M CA 0.753 56.015 55.300 -0.064 0.000 1.099 510 M CB -0.564 32.006 32.600 -0.050 0.000 1.394 510 M HN 0.360 nan 8.290 nan 0.000 0.426 511 N N 0.580 119.258 118.700 -0.037 0.000 2.244 511 N HA -0.127 4.614 4.740 0.002 0.000 0.183 511 N C 1.242 176.736 175.510 -0.027 0.000 1.016 511 N CA 1.007 54.040 53.050 -0.028 0.000 0.866 511 N CB -0.392 38.081 38.487 -0.024 0.000 0.980 511 N HN 0.365 nan 8.380 nan 0.000 0.430 512 N N 0.436 119.119 118.700 -0.028 0.000 2.353 512 N HA 0.124 4.866 4.740 0.002 0.000 0.185 512 N C -0.262 175.241 175.510 -0.011 0.000 1.098 512 N CA -0.126 52.911 53.050 -0.021 0.000 0.872 512 N CB 0.211 38.690 38.487 -0.013 0.000 0.970 512 N HN 0.146 nan 8.380 nan 0.000 0.467 513 A N 0.175 122.984 122.820 -0.018 0.000 2.371 513 A HA 0.353 4.675 4.320 0.002 0.000 0.257 513 A C -0.213 177.369 177.584 -0.004 0.000 1.089 513 A CA -0.332 51.699 52.037 -0.010 0.000 0.794 513 A CB 0.179 19.164 19.000 -0.026 0.000 1.029 513 A HN 0.219 nan 8.150 nan 0.000 0.488 514 N N 2.166 120.869 118.700 0.004 0.000 2.485 514 N HA 0.380 5.121 4.740 0.002 0.000 0.243 514 N C -2.840 172.671 175.510 0.001 0.000 0.987 514 N CA -1.441 51.611 53.050 0.004 0.000 0.940 514 N CB 0.930 39.423 38.487 0.011 0.000 1.122 514 N HN 0.293 nan 8.380 nan 0.000 0.509 515 P HA 0.004 nan 4.420 nan 0.000 0.265 515 P C 0.507 177.806 177.300 -0.001 0.000 1.187 515 P CA 0.175 63.273 63.100 -0.004 0.000 0.766 515 P CB 0.404 32.102 31.700 -0.005 0.000 0.820 516 M N -0.527 119.072 119.600 -0.002 0.000 2.762 516 M HA -0.255 4.227 4.480 0.002 0.000 0.190 516 M C 0.269 176.570 176.300 0.001 0.000 0.586 516 M CA 1.417 56.716 55.300 -0.001 0.000 0.620 516 M CB -2.172 30.428 32.600 -0.001 0.000 2.269 516 M HN 0.517 nan 8.290 nan 0.000 0.563 517 D N -0.487 119.915 120.400 0.003 0.000 3.018 517 D HA 0.228 4.869 4.640 0.002 0.000 0.198 517 D C 0.078 176.384 176.300 0.011 0.000 1.474 517 D CA 1.545 55.549 54.000 0.007 0.000 1.429 517 D CB 0.721 41.526 40.800 0.008 0.000 1.289 517 D HN 0.587 nan 8.370 nan 0.000 0.310 518 C N 0.906 120.215 119.300 0.016 0.000 3.170 518 C HA 0.803 5.264 4.460 0.002 0.000 0.319 518 C C -0.038 174.968 174.990 0.027 0.000 1.260 518 C CA -1.236 57.798 59.018 0.027 0.000 1.374 518 C CB 0.321 28.085 27.740 0.040 0.000 1.739 518 C HN 0.335 nan 8.230 nan 0.000 0.479 519 L N 1.914 123.160 121.223 0.039 0.000 2.488 519 L HA 0.809 5.150 4.340 0.002 0.000 0.249 519 L C 0.728 177.627 176.870 0.048 0.000 1.151 519 L CA -0.036 54.815 54.840 0.019 0.000 0.806 519 L CB 1.009 43.075 42.059 0.012 0.000 1.261 519 L HN 1.092 nan 8.230 nan 0.000 0.484 520 A N -0.156 122.646 122.820 -0.030 0.000 2.539 520 A HA 0.745 5.067 4.320 0.002 0.000 0.296 520 A C -1.936 175.562 177.584 -0.143 0.000 1.073 520 A CA -0.341 51.715 52.037 0.031 0.000 0.700 520 A CB 1.287 20.301 19.000 0.024 0.000 1.296 520 A HN 0.475 nan 8.150 nan 0.000 0.405 521 Y N -0.183 120.207 120.300 0.149 0.000 2.477 521 Y HA 0.697 5.248 4.550 0.002 0.000 0.347 521 Y C 0.196 176.184 175.900 0.146 0.000 0.981 521 Y CA -0.400 57.798 58.100 0.162 0.000 1.033 521 Y CB 2.354 40.952 38.460 0.230 0.000 1.245 521 Y HN 0.834 nan 8.280 nan 0.000 0.455 522 R N 2.549 123.205 120.500 0.260 0.000 2.514 522 R HA 0.657 4.998 4.340 0.002 0.000 0.301 522 R C -2.308 174.163 176.300 0.285 0.000 0.962 522 R CA -0.496 55.724 56.100 0.199 0.000 0.882 522 R CB 0.806 31.169 30.300 0.106 0.000 1.143 522 R HN 0.556 nan 8.270 nan 0.000 0.452 523 F N 4.178 124.159 119.950 0.053 0.000 2.828 523 F HA 0.402 4.930 4.527 0.002 0.000 0.355 523 F C -1.474 174.351 175.800 0.041 0.000 1.200 523 F CA -0.913 57.095 58.000 0.014 0.000 1.062 523 F CB 1.268 40.240 39.000 -0.047 0.000 1.351 523 F HN 0.579 nan 8.300 nan 0.000 0.504 524 D N 6.319 126.469 120.400 -0.417 0.000 2.193 524 D HA 0.542 5.184 4.640 0.002 0.000 0.249 524 D C -0.251 175.684 176.300 -0.607 0.000 1.034 524 D CA 0.127 53.910 54.000 -0.363 0.000 0.902 524 D CB 2.413 43.096 40.800 -0.195 0.000 1.182 524 D HN 0.419 nan 8.370 nan 0.000 0.436 525 I N 0.782 121.121 120.570 -0.384 0.000 2.498 525 I HA 0.240 4.412 4.170 0.002 0.000 0.290 525 I C -0.649 175.374 176.117 -0.156 0.000 1.032 525 I CA -1.022 60.077 61.300 -0.334 0.000 1.073 525 I CB 2.306 40.149 38.000 -0.262 0.000 1.251 525 I HN -0.096 nan 8.210 nan 0.000 0.426 526 V N 6.797 126.646 119.914 -0.108 0.000 2.357 526 V HA 0.444 4.565 4.120 0.002 0.000 0.284 526 V C 0.181 176.271 176.094 -0.007 0.000 1.018 526 V CA -0.476 61.793 62.300 -0.053 0.000 0.841 526 V CB 1.263 33.051 31.823 -0.059 0.000 0.991 526 V HN 0.485 nan 8.190 nan 0.000 0.437 527 L N 3.823 125.056 121.223 0.018 0.000 2.400 527 L HA 0.608 4.950 4.340 0.002 0.000 0.264 527 L C 0.755 177.666 176.870 0.068 0.000 1.061 527 L CA -1.062 53.809 54.840 0.052 0.000 0.799 527 L CB 0.693 42.787 42.059 0.058 0.000 1.240 527 L HN 0.499 nan 8.230 nan 0.000 0.461 528 R N 0.359 120.914 120.500 0.092 0.000 2.566 528 R HA 0.073 4.415 4.340 0.002 0.000 0.273 528 R C 0.304 176.733 176.300 0.214 0.000 0.981 528 R CA 0.118 56.297 56.100 0.132 0.000 1.091 528 R CB -0.108 30.286 30.300 0.156 0.000 0.924 528 R HN 0.815 nan 8.270 nan 0.000 0.411 529 G N 1.873 110.743 108.800 0.117 0.000 2.340 529 G HA2 -0.032 3.929 3.960 0.002 0.000 0.245 529 G HA3 -0.032 3.929 3.960 0.002 0.000 0.245 529 G C -0.564 174.571 174.900 0.391 0.000 1.294 529 G CA -0.311 44.887 45.100 0.164 0.000 0.896 529 G HN 0.555 nan 8.290 nan 0.000 0.522 530 Q N 0.941 120.955 119.800 0.357 0.000 2.282 530 Q HA 0.590 4.932 4.340 0.002 0.000 0.260 530 Q C 0.144 176.051 176.000 -0.156 0.000 0.964 530 Q CA -0.907 54.842 55.803 -0.091 0.000 0.880 530 Q CB 1.158 29.819 28.738 -0.128 0.000 1.286 530 Q HN 0.788 nan 8.270 nan 0.000 0.445 531 R N -0.242 120.077 120.500 -0.302 0.000 2.799 531 R HA 0.732 5.073 4.340 0.002 0.000 0.270 531 R C -1.283 174.837 176.300 -0.300 0.000 1.010 531 R CA -0.878 55.040 56.100 -0.303 0.000 0.916 531 R CB 0.704 30.859 30.300 -0.241 0.000 1.228 531 R HN 0.415 nan 8.270 nan 0.000 0.469 532 K N 0.448 120.699 120.400 -0.249 0.000 2.126 532 K HA 0.313 4.634 4.320 0.002 0.000 0.257 532 K C 0.302 176.751 176.600 -0.252 0.000 1.007 532 K CA -0.014 56.148 56.287 -0.209 0.000 0.928 532 K CB 0.440 32.850 32.500 -0.149 0.000 1.013 532 K HN 0.789 nan 8.250 nan 0.000 0.473 533 T N -0.550 113.879 114.554 -0.208 0.000 2.868 533 T HA 0.517 4.868 4.350 0.002 0.000 0.292 533 T C -0.035 174.565 174.700 -0.167 0.000 1.028 533 T CA 0.128 62.094 62.100 -0.222 0.000 1.059 533 T CB 0.198 68.992 68.868 -0.123 0.000 0.991 533 T HN 1.143 nan 8.240 nan 0.000 0.531 534 H N -0.868 118.179 119.070 -0.038 0.000 3.029 534 H HA 0.458 5.015 4.556 0.002 0.000 0.358 534 H C -0.401 174.954 175.328 0.045 0.000 1.129 534 H CA -2.479 53.509 56.048 -0.099 0.000 1.230 534 H CB -0.290 29.462 29.762 -0.016 0.000 1.827 534 H HN 0.589 nan 8.280 nan 0.000 0.530 535 F N -0.865 119.180 119.950 0.158 0.000 3.093 535 F HA -0.275 4.253 4.527 0.002 0.000 0.283 535 F C 0.757 176.607 175.800 0.082 0.000 0.848 535 F CA 1.297 59.349 58.000 0.085 0.000 1.059 535 F CB -1.596 37.431 39.000 0.046 0.000 1.191 535 F HN 0.731 nan 8.300 nan 0.000 0.514 536 E N 0.000 120.294 120.200 0.156 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.463 56.400 0.106 0.000 0.976 536 E CB 0.000 29.729 29.700 0.049 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440