REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pci_1_Q 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 -0.002 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 -0.001 0.000 0.726 302 A N -0.162 122.656 122.820 -0.004 0.000 2.425 302 A HA 0.595 4.916 4.320 0.001 0.000 0.242 302 A C 0.155 177.743 177.584 0.006 0.000 1.077 302 A CA 0.781 52.818 52.037 0.000 0.000 0.781 302 A CB -0.298 18.701 19.000 -0.001 0.000 1.020 302 A HN 0.814 nan 8.150 nan 0.000 0.494 303 Q N 0.659 120.464 119.800 0.009 0.000 2.375 303 Q HA 0.504 4.845 4.340 0.001 0.000 0.271 303 Q C -0.766 175.243 176.000 0.015 0.000 1.074 303 Q CA -0.341 55.467 55.803 0.008 0.000 0.808 303 Q CB 1.220 29.959 28.738 0.001 0.000 1.327 303 Q HN 0.881 nan 8.270 nan 0.000 0.441 304 D N 0.960 121.368 120.400 0.013 0.000 2.441 304 D HA 0.104 4.745 4.640 0.001 0.000 0.243 304 D C 0.364 176.662 176.300 -0.003 0.000 1.257 304 D CA 0.536 54.546 54.000 0.017 0.000 1.027 304 D CB 0.077 40.886 40.800 0.016 0.000 1.084 304 D HN 0.657 nan 8.370 nan 0.000 0.514 305 N N 0.447 119.140 118.700 -0.010 0.000 2.257 305 N HA 0.090 4.831 4.740 0.001 0.000 0.200 305 N C -0.169 175.290 175.510 -0.084 0.000 1.163 305 N CA -0.431 52.594 53.050 -0.042 0.000 0.891 305 N CB 0.662 39.127 38.487 -0.036 0.000 1.067 305 N HN 0.007 nan 8.380 nan 0.000 0.497 306 S N -0.004 115.638 115.700 -0.098 0.000 2.681 306 S HA 0.593 5.063 4.470 0.001 0.000 0.299 306 S C -0.637 173.803 174.600 -0.267 0.000 1.113 306 S CA -0.792 57.262 58.200 -0.243 0.000 1.013 306 S CB 1.442 64.424 63.200 -0.363 0.000 1.076 306 S HN 0.076 nan 8.310 nan 0.000 0.534 307 R N 0.647 120.890 120.500 -0.428 0.000 2.750 307 R HA 0.536 4.877 4.340 0.001 0.000 0.281 307 R C -1.745 174.229 176.300 -0.544 0.000 0.972 307 R CA -0.478 55.449 56.100 -0.290 0.000 0.912 307 R CB 1.063 31.260 30.300 -0.171 0.000 1.187 307 R HN 0.516 nan 8.270 nan 0.000 0.464 308 F N 0.407 120.375 119.950 0.030 0.000 2.482 308 F HA 0.326 4.854 4.527 0.001 0.000 0.331 308 F C 0.606 176.432 175.800 0.043 0.000 1.115 308 F CA -1.007 57.022 58.000 0.048 0.000 0.955 308 F CB 1.620 40.643 39.000 0.039 0.000 1.136 308 F HN 0.017 nan 8.300 nan 0.000 0.452 309 V N 4.934 124.962 119.914 0.190 0.000 2.694 309 V HA -0.088 4.033 4.120 0.001 0.000 0.306 309 V C 0.637 176.795 176.094 0.107 0.000 1.054 309 V CA -0.214 62.145 62.300 0.098 0.000 1.161 309 V CB -0.165 31.661 31.823 0.006 0.000 0.916 309 V HN 0.346 nan 8.190 nan 0.000 0.490 310 I N 5.309 125.926 120.570 0.078 0.000 2.710 310 I HA 0.069 4.240 4.170 0.001 0.000 0.286 310 I C 1.138 177.298 176.117 0.073 0.000 1.181 310 I CA 0.414 61.759 61.300 0.076 0.000 1.430 310 I CB -0.293 37.743 38.000 0.059 0.000 1.367 310 I HN 0.636 nan 8.210 nan 0.000 0.577 311 R N 3.497 124.053 120.500 0.094 0.000 2.643 311 R HA 0.006 4.346 4.340 0.001 0.000 0.270 311 R C -0.079 176.307 176.300 0.143 0.000 1.061 311 R CA -0.279 55.906 56.100 0.141 0.000 1.107 311 R CB 0.373 30.768 30.300 0.157 0.000 0.999 311 R HN 0.471 nan 8.270 nan 0.000 0.460 312 D N 2.361 122.867 120.400 0.177 0.000 2.456 312 D HA 0.070 4.711 4.640 0.001 0.000 0.219 312 D C 0.397 176.865 176.300 0.281 0.000 1.126 312 D CA -0.200 53.894 54.000 0.157 0.000 0.890 312 D CB 0.563 41.403 40.800 0.067 0.000 1.025 312 D HN 0.338 nan 8.370 nan 0.000 0.511 313 R N 2.438 123.069 120.500 0.219 0.000 2.339 313 R HA 0.070 4.411 4.340 0.001 0.000 0.199 313 R C 0.797 177.209 176.300 0.187 0.000 1.018 313 R CA 0.168 56.399 56.100 0.218 0.000 1.036 313 R CB 0.266 30.649 30.300 0.139 0.000 0.899 313 R HN 0.289 nan 8.270 nan 0.000 0.473 314 N N -0.693 118.119 118.700 0.187 0.000 2.254 314 N HA -0.065 4.675 4.740 0.001 0.000 0.190 314 N C 0.669 176.293 175.510 0.190 0.000 1.107 314 N CA 0.311 53.453 53.050 0.154 0.000 0.869 314 N CB 0.308 38.868 38.487 0.123 0.000 0.983 314 N HN 0.400 nan 8.380 nan 0.000 0.487 315 W N 1.323 122.620 121.300 -0.004 0.000 2.580 315 W HA 0.061 4.721 4.660 -0.001 0.000 0.287 315 W C 0.282 176.739 176.519 -0.104 0.000 1.175 315 W CA 0.578 57.871 57.345 -0.086 0.000 1.409 315 W CB -0.117 29.247 29.460 -0.160 0.000 1.101 315 W HN -0.039 nan 8.180 nan 0.000 0.558 316 H N 1.624 120.774 119.070 0.133 0.000 2.671 316 H HA 0.122 4.680 4.556 0.002 0.000 0.372 316 H C -1.779 173.543 175.328 -0.010 0.000 1.227 316 H CA -0.967 55.098 56.048 0.027 0.000 1.426 316 H CB 0.067 29.889 29.762 0.099 0.000 1.480 316 H HN -0.128 nan 8.280 nan 0.000 0.611 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C 0.030 177.386 177.300 0.093 0.000 1.218 317 P CA -0.364 62.777 63.100 0.068 0.000 0.780 317 P CB 1.164 32.904 31.700 0.067 0.000 0.901 318 K N 1.513 121.957 120.400 0.072 0.000 2.118 318 K HA 0.279 4.600 4.320 0.001 0.000 0.240 318 K C 1.553 178.191 176.600 0.064 0.000 1.035 318 K CA -0.304 56.022 56.287 0.066 0.000 0.899 318 K CB 0.038 32.569 32.500 0.052 0.000 1.085 318 K HN 0.445 nan 8.250 nan 0.000 0.498 319 A N 0.757 123.605 122.820 0.048 0.000 1.854 319 A HA -0.082 4.239 4.320 0.001 0.000 0.214 319 A C 0.823 178.426 177.584 0.032 0.000 1.192 319 A CA 0.910 52.969 52.037 0.037 0.000 0.611 319 A CB -0.233 18.780 19.000 0.022 0.000 0.832 319 A HN 0.411 nan 8.150 nan 0.000 0.442 320 L N 2.232 123.471 121.223 0.028 0.000 2.312 320 L HA 0.415 4.756 4.340 0.001 0.000 0.287 320 L C -0.154 176.738 176.870 0.036 0.000 1.091 320 L CA 0.709 55.561 54.840 0.020 0.000 0.846 320 L CB 0.379 42.445 42.059 0.012 0.000 1.219 320 L HN 0.265 nan 8.230 nan 0.000 0.439 321 T N 2.544 117.129 114.554 0.051 0.000 3.068 321 T HA 0.414 4.765 4.350 0.001 0.000 0.364 321 T C -2.016 172.734 174.700 0.084 0.000 1.161 321 T CA -1.541 60.605 62.100 0.078 0.000 1.155 321 T CB 1.075 70.015 68.868 0.119 0.000 1.060 321 T HN 0.339 nan 8.240 nan 0.000 0.513 322 P HA -0.101 nan 4.420 nan 0.000 0.218 322 P C 0.976 178.312 177.300 0.060 0.000 1.146 322 P CA 1.026 64.148 63.100 0.037 0.000 0.813 322 P CB 0.137 31.848 31.700 0.019 0.000 0.778 323 D N -2.447 118.003 120.400 0.085 0.000 2.219 323 D HA -0.139 4.502 4.640 0.001 0.000 0.205 323 D C 0.503 176.912 176.300 0.180 0.000 0.970 323 D CA 0.867 54.922 54.000 0.093 0.000 0.851 323 D CB -0.648 40.195 40.800 0.071 0.000 0.943 323 D HN 0.200 nan 8.370 nan 0.000 0.488 324 Y N 2.289 122.627 120.300 0.062 0.000 2.650 324 Y HA 0.173 4.724 4.550 0.001 0.000 0.343 324 Y C 1.058 177.002 175.900 0.074 0.000 1.078 324 Y CA -1.004 57.169 58.100 0.123 0.000 1.356 324 Y CB -0.251 38.293 38.460 0.141 0.000 1.204 324 Y HN -0.242 nan 8.280 nan 0.000 0.508 325 K N 1.729 122.209 120.400 0.135 0.000 2.034 325 K HA -0.203 4.117 4.320 0.001 0.000 0.214 325 K C 1.700 178.218 176.600 -0.137 0.000 1.051 325 K CA 2.448 58.722 56.287 -0.022 0.000 0.931 325 K CB -0.126 32.360 32.500 -0.025 0.000 0.715 325 K HN 0.557 nan 8.250 nan 0.000 0.446 326 T N 0.697 115.105 114.554 -0.243 0.000 2.897 326 T HA -0.140 4.210 4.350 0.001 0.000 0.271 326 T C 1.960 176.443 174.700 -0.362 0.000 1.084 326 T CA 1.555 63.484 62.100 -0.285 0.000 1.123 326 T CB -0.278 68.445 68.868 -0.240 0.000 0.865 326 T HN 0.427 nan 8.240 nan 0.000 0.496 327 S N 0.927 116.307 115.700 -0.534 0.000 2.474 327 S HA -0.007 4.464 4.470 0.001 0.000 0.235 327 S C 1.957 176.468 174.600 -0.148 0.000 0.997 327 S CA 0.387 58.395 58.200 -0.318 0.000 0.949 327 S CB -0.701 62.343 63.200 -0.259 0.000 0.766 327 S HN 0.518 nan 8.310 nan 0.000 0.517 328 I N 2.169 122.666 120.570 -0.122 0.000 2.099 328 I HA -0.156 4.015 4.170 0.001 0.000 0.239 328 I C 2.972 179.055 176.117 -0.056 0.000 1.066 328 I CA 1.570 62.831 61.300 -0.065 0.000 1.324 328 I CB -0.553 37.418 38.000 -0.048 0.000 1.037 328 I HN 0.463 nan 8.210 nan 0.000 0.401 329 A N 0.241 123.023 122.820 -0.063 0.000 2.169 329 A HA 0.033 4.353 4.320 0.001 0.000 0.212 329 A C 1.831 179.387 177.584 -0.047 0.000 1.153 329 A CA 0.531 52.539 52.037 -0.048 0.000 0.756 329 A CB -0.287 18.688 19.000 -0.042 0.000 0.813 329 A HN 0.375 nan 8.150 nan 0.000 0.471 330 R N 0.504 120.965 120.500 -0.065 0.000 2.586 330 R HA 0.171 4.512 4.340 0.001 0.000 0.336 330 R C -0.415 175.862 176.300 -0.039 0.000 1.060 330 R CA 0.407 56.477 56.100 -0.052 0.000 1.079 330 R CB 0.275 30.538 30.300 -0.061 0.000 1.317 330 R HN 0.471 nan 8.270 nan 0.000 0.568 331 S N 0.381 116.061 115.700 -0.034 0.000 2.532 331 S HA 0.639 5.109 4.470 0.001 0.000 0.301 331 S C -2.535 172.059 174.600 -0.011 0.000 1.083 331 S CA -1.679 56.511 58.200 -0.017 0.000 1.025 331 S CB 2.134 65.325 63.200 -0.015 0.000 1.056 331 S HN -0.134 nan 8.310 nan 0.000 0.494 332 P HA 0.474 nan 4.420 nan 0.000 0.274 332 P C 0.242 177.542 177.300 0.001 0.000 1.237 332 P CA -0.743 62.356 63.100 -0.001 0.000 0.793 332 P CB 0.584 32.285 31.700 0.003 0.000 0.977 333 R N -0.575 119.926 120.500 0.001 0.000 2.279 333 R HA 0.167 4.508 4.340 0.001 0.000 0.195 333 R C 0.485 176.788 176.300 0.005 0.000 0.905 333 R CA 0.394 56.495 56.100 0.002 0.000 1.044 333 R CB 0.123 30.423 30.300 0.000 0.000 1.056 333 R HN 0.551 nan 8.270 nan 0.000 0.535 334 Q N 0.450 120.253 119.800 0.005 0.000 2.312 334 Q HA 0.437 4.777 4.340 0.001 0.000 0.236 334 Q C -0.255 175.751 176.000 0.010 0.000 0.965 334 Q CA -0.266 55.541 55.803 0.007 0.000 0.894 334 Q CB 1.180 29.922 28.738 0.006 0.000 1.225 334 Q HN 0.068 nan 8.270 nan 0.000 0.478 335 A N 1.609 124.436 122.820 0.011 0.000 2.351 335 A HA 0.425 4.746 4.320 0.001 0.000 0.257 335 A C -0.007 177.586 177.584 0.014 0.000 1.087 335 A CA -0.488 51.557 52.037 0.014 0.000 0.798 335 A CB 0.181 19.190 19.000 0.016 0.000 1.033 335 A HN 0.666 nan 8.150 nan 0.000 0.488 336 L N 1.091 122.324 121.223 0.016 0.000 2.452 336 L HA 0.232 4.573 4.340 0.001 0.000 0.267 336 L C -0.305 176.574 176.870 0.016 0.000 1.188 336 L CA -0.423 54.425 54.840 0.015 0.000 0.821 336 L CB 0.685 42.754 42.059 0.017 0.000 1.102 336 L HN 0.406 nan 8.230 nan 0.000 0.470 337 V N 1.738 121.661 119.914 0.015 0.000 2.370 337 V HA 0.178 4.298 4.120 0.001 0.000 0.279 337 V C 0.320 176.425 176.094 0.018 0.000 1.029 337 V CA -0.428 61.881 62.300 0.015 0.000 0.870 337 V CB 1.259 33.090 31.823 0.013 0.000 0.984 337 V HN 0.760 nan 8.190 nan 0.000 0.451 338 S N 6.045 121.757 115.700 0.020 0.000 2.548 338 S HA 0.656 5.127 4.470 0.001 0.000 0.277 338 S C -0.140 174.474 174.600 0.023 0.000 1.315 338 S CA -0.274 57.940 58.200 0.024 0.000 1.050 338 S CB 0.361 63.577 63.200 0.026 0.000 0.918 338 S HN 0.701 nan 8.310 nan 0.000 0.497 339 I N 0.830 121.414 120.570 0.025 0.000 2.769 339 I HA 0.669 4.840 4.170 0.001 0.000 0.298 339 I C -2.560 173.575 176.117 0.030 0.000 1.128 339 I CA -2.539 58.775 61.300 0.024 0.000 1.031 339 I CB 1.667 39.679 38.000 0.021 0.000 1.235 339 I HN 0.348 nan 8.210 nan 0.000 0.423 340 P HA 0.202 nan 4.420 nan 0.000 0.272 340 P C -1.117 176.206 177.300 0.039 0.000 1.223 340 P CA -0.148 62.973 63.100 0.034 0.000 0.784 340 P CB 0.699 32.417 31.700 0.029 0.000 0.923 341 Q N 0.559 120.389 119.800 0.050 0.000 2.332 341 Q HA 0.367 4.708 4.340 0.001 0.000 0.263 341 Q C 0.486 176.517 176.000 0.051 0.000 0.979 341 Q CA 0.013 55.856 55.803 0.066 0.000 0.885 341 Q CB 0.701 29.501 28.738 0.103 0.000 1.218 341 Q HN 0.644 nan 8.270 nan 0.000 0.405 342 S N 1.233 116.964 115.700 0.051 0.000 2.740 342 S HA 0.379 4.850 4.470 0.001 0.000 0.300 342 S C 0.609 175.237 174.600 0.047 0.000 1.147 342 S CA -0.932 57.292 58.200 0.039 0.000 0.871 342 S CB 0.612 63.829 63.200 0.028 0.000 1.173 342 S HN 0.771 nan 8.310 nan 0.000 0.510 343 I N 1.236 121.828 120.570 0.035 0.000 2.530 343 I HA -0.138 4.033 4.170 0.001 0.000 0.257 343 I C 1.872 178.009 176.117 0.033 0.000 1.179 343 I CA 1.224 62.545 61.300 0.036 0.000 1.440 343 I CB -0.382 37.632 38.000 0.023 0.000 1.087 343 I HN 0.745 nan 8.210 nan 0.000 0.440 344 S N 0.681 116.398 115.700 0.027 0.000 2.383 344 S HA -0.168 4.302 4.470 0.001 0.000 0.227 344 S C 1.582 176.193 174.600 0.018 0.000 1.026 344 S CA 1.528 59.740 58.200 0.019 0.000 0.981 344 S CB -0.044 63.166 63.200 0.015 0.000 0.818 344 S HN 0.519 nan 8.310 nan 0.000 0.472 345 E N 0.157 120.374 120.200 0.029 0.000 2.364 345 E HA 0.042 4.393 4.350 0.001 0.000 0.196 345 E C 1.881 178.497 176.600 0.027 0.000 0.990 345 E CA 0.833 57.244 56.400 0.018 0.000 0.886 345 E CB -0.127 29.589 29.700 0.025 0.000 0.866 345 E HN 0.568 nan 8.360 nan 0.000 0.493 346 T N -1.571 113.045 114.554 0.104 0.000 3.144 346 T HA 0.097 4.448 4.350 0.001 0.000 0.249 346 T C 0.699 175.516 174.700 0.196 0.000 1.089 346 T CA 0.214 62.463 62.100 0.249 0.000 0.989 346 T CB -0.426 68.628 68.868 0.311 0.000 0.992 346 T HN 0.120 nan 8.240 nan 0.000 0.540 347 T N -2.398 112.200 114.554 0.073 0.000 2.907 347 T HA 0.819 5.170 4.350 0.001 0.000 0.290 347 T C -0.127 174.570 174.700 -0.006 0.000 1.066 347 T CA -0.464 61.662 62.100 0.043 0.000 1.012 347 T CB 1.962 70.848 68.868 0.030 0.000 1.184 347 T HN 0.557 nan 8.240 nan 0.000 0.522 348 G N 0.444 109.231 108.800 -0.022 0.000 2.506 348 G HA2 0.637 4.598 3.960 0.001 0.000 0.292 348 G HA3 0.637 4.598 3.960 0.001 0.000 0.292 348 G C -3.141 171.692 174.900 -0.112 0.000 1.425 348 G CA -1.054 44.018 45.100 -0.048 0.000 0.788 348 G HN 0.803 nan 8.290 nan 0.000 0.490 349 P HA 0.259 nan 4.420 nan 0.000 0.272 349 P C -1.080 175.851 177.300 -0.616 0.000 1.223 349 P CA -0.394 62.434 63.100 -0.454 0.000 0.784 349 P CB 1.106 32.410 31.700 -0.660 0.000 0.923 350 N N 1.392 119.699 118.700 -0.655 0.000 2.442 350 N HA 0.204 4.944 4.740 0.001 0.000 0.274 350 N C -0.741 174.414 175.510 -0.592 0.000 1.002 350 N CA -0.532 52.237 53.050 -0.468 0.000 0.910 350 N CB 0.413 38.753 38.487 -0.245 0.000 1.244 350 N HN 0.134 nan 8.380 nan 0.000 0.492 351 F N 1.333 121.284 119.950 0.002 0.000 2.645 351 F HA 0.247 4.775 4.527 0.001 0.000 0.300 351 F C 2.027 177.851 175.800 0.040 0.000 1.115 351 F CA -0.302 57.715 58.000 0.029 0.000 1.355 351 F CB 0.112 39.185 39.000 0.122 0.000 1.026 351 F HN 0.395 nan 8.300 nan 0.000 0.536 352 S N -0.612 115.080 115.700 -0.014 0.000 2.387 352 S HA -0.238 4.233 4.470 0.001 0.000 0.230 352 S C 1.216 175.775 174.600 -0.068 0.000 1.035 352 S CA 1.578 59.730 58.200 -0.081 0.000 1.014 352 S CB -0.542 62.489 63.200 -0.282 0.000 0.836 352 S HN 0.608 nan 8.310 nan 0.000 0.466 353 H N -0.481 118.637 119.070 0.081 0.000 2.519 353 H HA 0.371 4.928 4.556 0.001 0.000 0.289 353 H C -0.110 175.185 175.328 -0.054 0.000 1.040 353 H CA -0.717 55.346 56.048 0.026 0.000 1.165 353 H CB 0.090 29.857 29.762 0.008 0.000 1.462 353 H HN 0.150 nan 8.280 nan 0.000 0.555 354 L N 1.421 122.588 121.223 -0.093 0.000 2.397 354 L HA 0.291 4.631 4.340 0.001 0.000 0.271 354 L C 0.882 177.407 176.870 -0.574 0.000 1.148 354 L CA -0.097 54.525 54.840 -0.363 0.000 0.825 354 L CB 0.775 42.568 42.059 -0.444 0.000 1.117 354 L HN 0.176 nan 8.230 nan 0.000 0.456 355 G N 4.677 113.253 108.800 -0.374 0.000 2.639 355 G HA2 0.331 4.292 3.960 0.001 0.000 0.312 355 G HA3 0.331 4.292 3.960 0.001 0.000 0.312 355 G C -0.674 174.094 174.900 -0.221 0.000 0.911 355 G CA -0.368 44.602 45.100 -0.217 0.000 1.410 355 G HN 0.417 nan 8.290 nan 0.000 0.469 356 F N 1.578 121.558 119.950 0.051 0.000 2.412 356 F HA 0.478 5.006 4.527 0.002 0.000 0.348 356 F C 1.290 177.112 175.800 0.037 0.000 1.102 356 F CA -0.509 57.521 58.000 0.050 0.000 1.196 356 F CB 1.204 40.237 39.000 0.055 0.000 1.144 356 F HN 0.446 nan 8.300 nan 0.000 0.541 357 G N 0.691 109.624 108.800 0.221 0.000 2.606 357 G HA2 0.389 4.350 3.960 0.001 0.000 0.252 357 G HA3 0.389 4.350 3.960 0.001 0.000 0.252 357 G C 0.763 175.729 174.900 0.111 0.000 1.206 357 G CA -0.202 44.964 45.100 0.109 0.000 0.861 357 G HN 0.914 nan 8.290 nan 0.000 0.561 358 A N 0.174 122.968 122.820 -0.043 0.000 1.972 358 A HA -0.047 4.274 4.320 0.001 0.000 0.219 358 A C 1.466 179.076 177.584 0.043 0.000 1.169 358 A CA 1.278 53.252 52.037 -0.105 0.000 0.635 358 A CB -0.287 18.491 19.000 -0.370 0.000 0.810 358 A HN 0.617 nan 8.150 nan 0.000 0.446 359 H N -0.798 118.382 119.070 0.184 0.000 2.467 359 H HA 0.189 4.745 4.556 0.001 0.000 0.275 359 H C 0.151 175.550 175.328 0.118 0.000 1.131 359 H CA -0.419 55.684 56.048 0.090 0.000 0.989 359 H CB -0.057 29.725 29.762 0.034 0.000 1.696 359 H HN 0.376 nan 8.280 nan 0.000 0.574 360 D N 0.269 120.894 120.400 0.375 0.000 2.149 360 D HA -0.143 4.497 4.640 0.001 0.000 0.198 360 D C 1.682 178.200 176.300 0.362 0.000 0.990 360 D CA 1.350 55.551 54.000 0.335 0.000 0.839 360 D CB -0.022 40.981 40.800 0.339 0.000 0.948 360 D HN 0.763 nan 8.370 nan 0.000 0.460 361 H N -2.477 116.744 119.070 0.253 0.000 2.549 361 H HA 0.280 4.837 4.556 0.001 0.000 0.279 361 H C -0.388 175.159 175.328 0.365 0.000 1.018 361 H CA -0.393 55.885 56.048 0.384 0.000 1.175 361 H CB 0.276 30.083 29.762 0.075 0.000 1.485 361 H HN -0.209 nan 8.280 nan 0.000 0.543 362 D N 1.150 121.367 120.400 -0.305 0.000 2.458 362 D HA 0.081 4.722 4.640 0.001 0.000 0.258 362 D C 0.483 176.771 176.300 -0.020 0.000 1.134 362 D CA -0.603 53.279 54.000 -0.198 0.000 0.915 362 D CB 0.778 41.373 40.800 -0.342 0.000 1.028 362 D HN 0.226 nan 8.370 nan 0.000 0.508 363 L N 2.798 124.055 121.223 0.057 0.000 2.450 363 L HA -0.063 4.278 4.340 0.001 0.000 0.224 363 L C 1.964 178.906 176.870 0.120 0.000 1.149 363 L CA 0.643 55.514 54.840 0.051 0.000 0.816 363 L CB -0.265 41.837 42.059 0.071 0.000 0.932 363 L HN 0.425 nan 8.230 nan 0.000 0.449 364 L N -1.510 119.777 121.223 0.106 0.000 2.341 364 L HA -0.019 4.322 4.340 0.001 0.000 0.214 364 L C 1.687 178.586 176.870 0.049 0.000 1.115 364 L CA 1.515 56.417 54.840 0.104 0.000 0.820 364 L CB -0.085 42.010 42.059 0.060 0.000 0.944 364 L HN 0.205 nan 8.230 nan 0.000 0.452 365 L N -1.334 119.879 121.223 -0.017 0.000 3.039 365 L HA 0.195 4.536 4.340 0.001 0.000 0.269 365 L C 1.244 178.126 176.870 0.020 0.000 1.169 365 L CA 0.016 54.819 54.840 -0.062 0.000 0.986 365 L CB -0.148 41.725 42.059 -0.309 0.000 1.377 365 L HN 0.223 nan 8.230 nan 0.000 0.575 366 N N 0.455 119.197 118.700 0.069 0.000 2.461 366 N HA -0.054 4.687 4.740 0.001 0.000 0.188 366 N C 0.103 175.700 175.510 0.145 0.000 1.134 366 N CA 0.213 53.338 53.050 0.126 0.000 0.878 366 N CB 0.093 38.658 38.487 0.130 0.000 0.972 366 N HN 0.251 nan 8.380 nan 0.000 0.456 372 L N 1.540 122.794 121.223 0.052 0.000 2.334 372 L HA 0.688 5.028 4.340 0.001 0.000 0.275 372 L C -1.907 175.004 176.870 0.068 0.000 1.036 372 L CA -2.076 52.799 54.840 0.059 0.000 0.807 372 L CB 1.376 43.455 42.059 0.033 0.000 1.231 372 L HN 0.321 nan 8.230 nan 0.000 0.438 373 P HA 0.238 nan 4.420 nan 0.000 0.272 373 P C -0.676 176.615 177.300 -0.016 0.000 1.230 373 P CA -0.063 63.076 63.100 0.065 0.000 0.788 373 P CB 0.488 32.255 31.700 0.111 0.000 0.949 374 I N 0.905 121.441 120.570 -0.056 0.000 2.396 374 I HA 0.634 4.805 4.170 0.001 0.000 0.292 374 I C 0.965 177.001 176.117 -0.135 0.000 0.999 374 I CA 0.527 61.784 61.300 -0.072 0.000 1.310 374 I CB 0.793 38.761 38.000 -0.053 0.000 1.404 374 I HN 0.594 nan 8.210 nan 0.000 0.496 375 G N 4.385 113.115 108.800 -0.117 0.000 2.359 375 G HA2 -0.003 3.958 3.960 0.001 0.000 0.314 375 G HA3 -0.003 3.958 3.960 0.001 0.000 0.314 375 G C -1.360 173.471 174.900 -0.115 0.000 1.364 375 G CA -1.013 43.995 45.100 -0.152 0.000 0.978 375 G HN 0.544 nan 8.290 nan 0.000 0.615 376 E N 0.727 120.854 120.200 -0.122 0.000 2.265 376 E HA 0.253 4.603 4.350 0.001 0.000 0.272 376 E C 0.478 177.046 176.600 -0.053 0.000 1.067 376 E CA 0.001 56.353 56.400 -0.079 0.000 0.900 376 E CB 0.658 30.303 29.700 -0.091 0.000 1.017 376 E HN 0.358 nan 8.360 nan 0.000 0.431 377 R N 3.563 124.053 120.500 -0.016 0.000 2.370 377 R HA 0.293 4.633 4.340 0.001 0.000 0.309 377 R C 0.226 176.561 176.300 0.059 0.000 1.059 377 R CA 0.198 56.309 56.100 0.019 0.000 0.981 377 R CB -0.023 30.290 30.300 0.021 0.000 0.972 377 R HN 0.533 nan 8.270 nan 0.000 0.437 378 I N -0.787 119.841 120.570 0.097 0.000 2.913 378 I HA 0.515 4.686 4.170 0.001 0.000 0.302 378 I C -0.960 175.277 176.117 0.199 0.000 1.246 378 I CA -1.231 60.172 61.300 0.171 0.000 1.010 378 I CB 2.045 40.201 38.000 0.261 0.000 1.259 378 I HN 0.392 nan 8.210 nan 0.000 0.434 379 I N 3.968 124.670 120.570 0.221 0.000 2.460 379 I HA 0.530 4.701 4.170 0.001 0.000 0.298 379 I C -0.765 175.542 176.117 0.316 0.000 0.989 379 I CA -1.122 60.319 61.300 0.235 0.000 1.173 379 I CB 2.143 40.239 38.000 0.160 0.000 1.338 379 I HN 0.314 nan 8.210 nan 0.000 0.456 380 V N 5.507 125.649 119.914 0.380 0.000 2.407 380 V HA 0.791 4.912 4.120 0.001 0.000 0.291 380 V C -0.099 176.236 176.094 0.401 0.000 1.018 380 V CA -0.313 62.260 62.300 0.456 0.000 0.842 380 V CB 1.210 33.366 31.823 0.556 0.000 0.996 380 V HN 0.854 nan 8.190 nan 0.000 0.426 381 A N 3.531 126.457 122.820 0.178 0.000 2.566 381 A HA 1.085 5.406 4.320 0.001 0.000 0.292 381 A C -0.061 177.342 177.584 -0.300 0.000 1.112 381 A CA -0.076 51.839 52.037 -0.204 0.000 0.707 381 A CB 2.261 21.217 19.000 -0.073 0.000 1.302 381 A HN 1.521 nan 8.150 nan 0.000 0.409 382 G N -0.319 108.105 108.800 -0.626 0.000 2.325 382 G HA2 0.530 4.491 3.960 0.001 0.000 0.295 382 G HA3 0.530 4.491 3.960 0.001 0.000 0.295 382 G C -1.616 173.168 174.900 -0.194 0.000 1.274 382 G CA -0.738 44.223 45.100 -0.231 0.000 0.857 382 G HN 0.727 nan 8.290 nan 0.000 0.499 383 R N -1.098 119.344 120.500 -0.097 0.000 2.807 383 R HA 0.688 5.029 4.340 0.001 0.000 0.276 383 R C -1.197 175.070 176.300 -0.055 0.000 0.979 383 R CA -0.684 55.270 56.100 -0.242 0.000 0.928 383 R CB 2.416 32.456 30.300 -0.433 0.000 1.191 383 R HN 0.366 nan 8.270 nan 0.000 0.471 384 V N 4.281 124.169 119.914 -0.044 0.000 2.347 384 V HA 0.381 4.502 4.120 0.001 0.000 0.280 384 V C 0.004 176.068 176.094 -0.049 0.000 1.021 384 V CA -0.569 61.727 62.300 -0.007 0.000 0.847 384 V CB 1.216 33.071 31.823 0.053 0.000 0.990 384 V HN 0.572 nan 8.190 nan 0.000 0.444 385 V N 1.546 121.434 119.914 -0.044 0.000 3.126 385 V HA 0.866 4.987 4.120 0.001 0.000 0.314 385 V C -0.688 175.409 176.094 0.005 0.000 1.138 385 V CA -0.814 61.470 62.300 -0.027 0.000 1.034 385 V CB 2.306 34.102 31.823 -0.045 0.000 1.075 385 V HN 0.774 nan 8.190 nan 0.000 0.442 386 D N 0.489 120.910 120.400 0.035 0.000 2.487 386 D HA 0.290 4.931 4.640 0.001 0.000 0.262 386 D C 0.718 177.012 176.300 -0.009 0.000 1.130 386 D CA -0.480 53.552 54.000 0.054 0.000 1.038 386 D CB 1.181 42.061 40.800 0.133 0.000 1.142 386 D HN 0.624 nan 8.370 nan 0.000 0.575 387 Q N -1.256 118.491 119.800 -0.089 0.000 2.364 387 Q HA -0.135 4.206 4.340 0.001 0.000 0.209 387 Q C 0.922 176.751 176.000 -0.284 0.000 0.977 387 Q CA 1.191 56.857 55.803 -0.229 0.000 0.885 387 Q CB -0.346 28.202 28.738 -0.316 0.000 0.941 387 Q HN 0.509 nan 8.270 nan 0.000 0.464 388 Y N -0.757 119.535 120.300 -0.015 0.000 2.511 388 Y HA 0.162 4.713 4.550 0.002 0.000 0.279 388 Y C 1.653 177.542 175.900 -0.019 0.000 1.157 388 Y CA 0.579 58.669 58.100 -0.018 0.000 1.300 388 Y CB 0.444 38.895 38.460 -0.015 0.000 1.052 388 Y HN 0.196 nan 8.280 nan 0.000 0.529 389 G N 0.361 109.210 108.800 0.083 0.000 2.157 389 G HA2 -0.298 3.662 3.960 0.001 0.000 0.239 389 G HA3 -0.298 3.662 3.960 0.001 0.000 0.239 389 G C 0.298 175.224 174.900 0.044 0.000 0.982 389 G CA 0.042 45.166 45.100 0.041 0.000 0.650 389 G HN 0.322 nan 8.290 nan 0.000 0.527 390 K N 1.219 121.664 120.400 0.076 0.000 2.276 390 K HA 0.490 4.811 4.320 0.001 0.000 0.283 390 K C -2.362 174.254 176.600 0.028 0.000 1.044 390 K CA -1.826 54.492 56.287 0.052 0.000 0.944 390 K CB 1.130 33.671 32.500 0.069 0.000 1.012 390 K HN 0.033 nan 8.250 nan 0.000 0.472 391 P HA -0.004 nan 4.420 nan 0.000 0.271 391 P C -1.075 176.226 177.300 0.003 0.000 1.218 391 P CA -0.403 62.680 63.100 -0.029 0.000 0.780 391 P CB 0.751 32.425 31.700 -0.045 0.000 0.901 392 V N 5.059 124.974 119.914 0.001 0.000 2.275 392 V HA 0.291 4.412 4.120 0.001 0.000 0.272 392 V C -1.929 174.185 176.094 0.034 0.000 1.028 392 V CA -1.720 60.602 62.300 0.036 0.000 0.810 392 V CB 0.990 32.846 31.823 0.055 0.000 1.043 392 V HN 0.574 nan 8.190 nan 0.000 0.453 393 P HA 0.291 nan 4.420 nan 0.000 0.281 393 P C -0.188 177.144 177.300 0.054 0.000 1.249 393 P CA -0.424 62.700 63.100 0.040 0.000 0.810 393 P CB 0.498 32.220 31.700 0.036 0.000 1.008 394 N N -2.176 116.558 118.700 0.057 0.000 2.705 394 N HA -0.145 4.596 4.740 0.001 0.000 0.255 394 N C -0.432 175.143 175.510 0.108 0.000 1.008 394 N CA 0.724 53.818 53.050 0.073 0.000 0.742 394 N CB -1.475 37.048 38.487 0.059 0.000 0.906 394 N HN 0.455 nan 8.380 nan 0.000 0.541 395 T N 0.354 114.976 114.554 0.113 0.000 2.888 395 T HA 0.570 4.921 4.350 0.001 0.000 0.284 395 T C -0.652 174.149 174.700 0.170 0.000 1.017 395 T CA -0.718 61.476 62.100 0.156 0.000 1.022 395 T CB 1.214 70.155 68.868 0.122 0.000 1.013 395 T HN 0.223 nan 8.240 nan 0.000 0.465 396 L N 5.441 126.806 121.223 0.236 0.000 2.265 396 L HA 0.646 4.987 4.340 0.001 0.000 0.288 396 L C -1.059 175.881 176.870 0.115 0.000 1.058 396 L CA -0.076 54.864 54.840 0.168 0.000 0.809 396 L CB 0.728 42.849 42.059 0.103 0.000 1.179 396 L HN 0.368 nan 8.230 nan 0.000 0.429 397 V N 5.411 125.390 119.914 0.108 0.000 2.378 397 V HA 0.501 4.622 4.120 0.001 0.000 0.288 397 V C -0.331 175.882 176.094 0.199 0.000 1.016 397 V CA -0.630 61.753 62.300 0.138 0.000 0.840 397 V CB 1.419 33.287 31.823 0.075 0.000 0.994 397 V HN 0.797 nan 8.190 nan 0.000 0.431 398 E N 5.161 125.430 120.200 0.115 0.000 2.238 398 E HA 0.826 5.177 4.350 0.001 0.000 0.267 398 E C -0.846 175.683 176.600 -0.120 0.000 0.887 398 E CA -0.863 55.575 56.400 0.064 0.000 0.769 398 E CB 2.481 32.237 29.700 0.094 0.000 1.187 398 E HN 0.721 nan 8.360 nan 0.000 0.416 399 M N 0.211 119.643 119.600 -0.280 0.000 2.531 399 M HA 0.738 5.219 4.480 0.001 0.000 0.286 399 M C -1.799 174.484 176.300 -0.027 0.000 1.232 399 M CA -0.742 54.253 55.300 -0.509 0.000 0.877 399 M CB 1.232 33.007 32.600 -1.374 0.000 1.726 399 M HN 0.594 nan 8.290 nan 0.000 0.463 400 W N 0.587 121.753 121.300 -0.222 0.000 3.107 400 W HA 0.874 5.535 4.660 0.002 0.000 0.331 400 W C -1.685 174.881 176.519 0.079 0.000 1.204 400 W CA -0.484 56.820 57.345 -0.068 0.000 1.184 400 W CB 1.012 30.459 29.460 -0.021 0.000 1.421 400 W HN 1.163 nan 8.180 nan 0.000 0.544 401 Q N 1.415 121.345 119.800 0.217 0.000 2.804 401 Q HA 0.755 5.096 4.340 0.001 0.000 0.302 401 Q C -1.391 174.491 176.000 -0.197 0.000 0.885 401 Q CA -1.194 54.633 55.803 0.040 0.000 0.759 401 Q CB 1.376 30.085 28.738 -0.048 0.000 1.465 401 Q HN 0.923 nan 8.270 nan 0.000 0.432 402 A N 1.027 123.439 122.820 -0.679 0.000 2.240 402 A HA 0.600 4.921 4.320 0.001 0.000 0.292 402 A C -0.175 177.256 177.584 -0.255 0.000 1.121 402 A CA -0.005 51.553 52.037 -0.797 0.000 0.851 402 A CB 0.029 18.403 19.000 -1.044 0.000 1.167 402 A HN 0.840 nan 8.150 nan 0.000 0.503 403 N N -0.918 117.649 118.700 -0.220 0.000 2.374 403 N HA 0.384 5.125 4.740 0.001 0.000 0.284 403 N C 0.839 176.139 175.510 -0.349 0.000 1.280 403 N CA 0.244 53.067 53.050 -0.379 0.000 0.963 403 N CB 0.072 38.427 38.487 -0.220 0.000 1.141 403 N HN 0.611 nan 8.380 nan 0.000 0.565 404 A N -1.519 121.078 122.820 -0.371 0.000 2.070 404 A HA 0.070 4.391 4.320 0.001 0.000 0.220 404 A C 1.779 179.286 177.584 -0.128 0.000 1.159 404 A CA 1.571 53.456 52.037 -0.253 0.000 0.656 404 A CB -1.393 17.463 19.000 -0.239 0.000 0.800 404 A HN 0.818 nan 8.150 nan 0.000 0.453 405 G N -2.464 106.289 108.800 -0.079 0.000 2.986 405 G HA2 0.381 4.342 3.960 0.001 0.000 0.213 405 G HA3 0.381 4.342 3.960 0.001 0.000 0.213 405 G C 1.055 176.053 174.900 0.164 0.000 1.156 405 G CA 0.490 45.609 45.100 0.032 0.000 0.763 405 G HN 1.588 nan 8.290 nan 0.000 0.547 406 G N -0.576 108.275 108.800 0.086 0.000 2.144 406 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 406 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 406 G C 0.294 175.230 174.900 0.059 0.000 0.988 406 G CA 0.082 45.283 45.100 0.167 0.000 0.659 406 G HN 0.607 nan 8.290 nan 0.000 0.522 407 R N 0.214 120.728 120.500 0.024 0.000 2.254 407 R HA 0.660 5.001 4.340 0.001 0.000 0.318 407 R C -0.488 175.775 176.300 -0.062 0.000 1.031 407 R CA -0.759 55.364 56.100 0.040 0.000 0.905 407 R CB 0.019 30.346 30.300 0.045 0.000 1.050 407 R HN 0.193 nan 8.270 nan 0.000 0.456 408 Y N 2.299 122.578 120.300 -0.036 0.000 2.352 408 Y HA 0.350 4.900 4.550 0.001 0.000 0.326 408 Y C 0.856 176.772 175.900 0.026 0.000 1.166 408 Y CA -0.444 57.652 58.100 -0.007 0.000 1.182 408 Y CB 1.296 39.729 38.460 -0.045 0.000 1.216 408 Y HN 0.384 nan 8.280 nan 0.000 0.474 409 R N 3.940 124.541 120.500 0.170 0.000 3.266 409 R HA 0.120 4.461 4.340 0.001 0.000 0.224 409 R C -1.302 175.066 176.300 0.113 0.000 1.525 409 R CA 0.095 56.230 56.100 0.059 0.000 1.364 409 R CB -0.529 29.707 30.300 -0.106 0.000 1.276 409 R HN 0.680 nan 8.270 nan 0.000 0.660 410 H N 2.252 121.344 119.070 0.037 0.000 3.038 410 H HA 0.090 4.647 4.556 0.001 0.000 0.362 410 H C 0.027 175.357 175.328 0.004 0.000 1.167 410 H CA -0.600 55.450 56.048 0.003 0.000 1.197 410 H CB 1.515 31.263 29.762 -0.023 0.000 1.840 410 H HN 0.438 nan 8.280 nan 0.000 0.540 411 K N 2.563 122.872 120.400 -0.151 0.000 2.074 411 K HA -0.177 4.144 4.320 0.001 0.000 0.209 411 K C 0.856 177.574 176.600 0.197 0.000 1.048 411 K CA 2.073 58.364 56.287 0.006 0.000 0.926 411 K CB -0.096 32.348 32.500 -0.093 0.000 0.713 411 K HN 0.464 nan 8.250 nan 0.000 0.444 412 N N 0.959 119.960 118.700 0.501 0.000 2.550 412 N HA -0.080 4.661 4.740 0.001 0.000 0.186 412 N C -0.246 175.335 175.510 0.118 0.000 1.110 412 N CA 0.057 53.243 53.050 0.226 0.000 0.912 412 N CB 0.035 38.598 38.487 0.127 0.000 0.968 412 N HN 0.198 nan 8.380 nan 0.000 0.448 413 D N 0.853 121.344 120.400 0.152 0.000 2.339 413 D HA 0.098 4.739 4.640 0.001 0.000 0.241 413 D C 0.209 176.577 176.300 0.113 0.000 1.183 413 D CA -0.185 53.877 54.000 0.102 0.000 0.859 413 D CB 0.517 41.390 40.800 0.121 0.000 1.067 413 D HN -0.050 nan 8.370 nan 0.000 0.484 414 R N 3.270 123.838 120.500 0.113 0.000 2.546 414 R HA 0.054 4.395 4.340 0.001 0.000 0.320 414 R C -0.085 176.302 176.300 0.145 0.000 1.021 414 R CA -0.677 55.485 56.100 0.104 0.000 1.088 414 R CB -1.092 29.256 30.300 0.079 0.000 1.278 414 R HN 0.432 nan 8.270 nan 0.000 0.557 415 Y N 2.687 123.008 120.300 0.035 0.000 2.597 415 Y HA -0.055 4.496 4.550 0.002 0.000 0.336 415 Y C 1.725 177.651 175.900 0.042 0.000 1.216 415 Y CA -0.577 57.548 58.100 0.040 0.000 1.463 415 Y CB 0.837 39.329 38.460 0.052 0.000 1.303 415 Y HN 0.101 nan 8.280 nan 0.000 0.576 416 L N 3.580 124.571 121.223 -0.385 0.000 2.450 416 L HA 0.176 4.517 4.340 0.001 0.000 0.224 416 L C 0.715 177.308 176.870 -0.462 0.000 1.149 416 L CA 0.858 55.482 54.840 -0.359 0.000 0.816 416 L CB -0.985 40.945 42.059 -0.215 0.000 0.932 416 L HN 0.673 nan 8.230 nan 0.000 0.449 417 A N 2.295 124.633 122.820 -0.803 0.000 2.488 417 A HA 0.458 4.779 4.320 0.001 0.000 0.249 417 A C -2.089 175.396 177.584 -0.166 0.000 1.083 417 A CA -1.119 50.684 52.037 -0.391 0.000 0.768 417 A CB -0.523 18.309 19.000 -0.279 0.000 1.017 417 A HN 0.274 nan 8.150 nan 0.000 0.496 418 P HA 0.236 nan 4.420 nan 0.000 0.272 418 P C -0.402 176.885 177.300 -0.022 0.000 1.230 418 P CA -0.149 62.922 63.100 -0.048 0.000 0.788 418 P CB 0.541 32.219 31.700 -0.037 0.000 0.949 419 L N 1.232 122.454 121.223 -0.001 0.000 2.453 419 L HA 0.238 4.578 4.340 0.001 0.000 0.261 419 L C 0.979 177.861 176.870 0.020 0.000 1.179 419 L CA -0.050 54.798 54.840 0.014 0.000 0.813 419 L CB 0.152 42.226 42.059 0.024 0.000 1.110 419 L HN 0.370 nan 8.230 nan 0.000 0.466 420 D N 2.789 123.209 120.400 0.034 0.000 2.392 420 D HA 0.216 4.856 4.640 0.001 0.000 0.228 420 D C -1.741 174.625 176.300 0.110 0.000 1.074 420 D CA -2.202 51.832 54.000 0.056 0.000 0.838 420 D CB 1.742 42.563 40.800 0.034 0.000 1.067 420 D HN 0.118 nan 8.370 nan 0.000 0.511 421 P HA -0.143 nan 4.420 nan 0.000 0.218 421 P C -0.025 177.473 177.300 0.331 0.000 1.146 421 P CA 1.137 64.358 63.100 0.202 0.000 0.820 421 P CB 0.181 31.960 31.700 0.131 0.000 0.778 422 N N -2.007 116.857 118.700 0.273 0.000 2.279 422 N HA 0.186 4.927 4.740 0.001 0.000 0.226 422 N C -0.629 175.120 175.510 0.398 0.000 1.126 422 N CA -0.239 53.017 53.050 0.343 0.000 0.846 422 N CB -0.130 38.478 38.487 0.202 0.000 1.050 422 N HN 0.078 nan 8.380 nan 0.000 0.502 423 F N -0.529 119.428 119.950 0.013 0.000 2.562 423 F HA 0.542 5.070 4.527 0.001 0.000 0.319 423 F C 0.937 176.283 175.800 -0.757 0.000 1.154 423 F CA -0.945 56.921 58.000 -0.222 0.000 0.931 423 F CB 1.243 40.162 39.000 -0.135 0.000 1.198 423 F HN -0.059 nan 8.300 nan 0.000 0.444 424 G N 2.086 110.107 108.800 -1.298 0.000 2.557 424 G HA2 0.360 4.321 3.960 0.001 0.000 0.213 424 G HA3 0.360 4.321 3.960 0.001 0.000 0.213 424 G C 1.025 175.391 174.900 -0.891 0.000 1.221 424 G CA 0.369 44.762 45.100 -1.179 0.000 0.832 424 G HN 1.739 nan 8.290 nan 0.000 0.556 425 G N -1.729 106.429 108.800 -1.071 0.000 2.143 425 G HA2 -0.039 3.921 3.960 0.001 0.000 0.175 425 G HA3 -0.039 3.921 3.960 0.001 0.000 0.175 425 G C -0.159 174.615 174.900 -0.210 0.000 1.004 425 G CA 0.039 44.769 45.100 -0.616 0.000 0.671 425 G HN 1.013 nan 8.290 nan 0.000 0.512 426 V N -0.166 119.633 119.914 -0.193 0.000 2.680 426 V HA 0.969 5.090 4.120 0.001 0.000 0.309 426 V C 0.627 176.688 176.094 -0.054 0.000 1.052 426 V CA -0.022 62.241 62.300 -0.062 0.000 0.908 426 V CB 1.806 33.609 31.823 -0.033 0.000 1.001 426 V HN 1.122 nan 8.190 nan 0.000 0.431 427 G N 3.278 112.041 108.800 -0.062 0.000 2.690 427 G HA2 0.849 4.810 3.960 0.001 0.000 0.293 427 G HA3 0.849 4.810 3.960 0.001 0.000 0.293 427 G C -1.395 173.600 174.900 0.158 0.000 1.399 427 G CA -0.994 44.133 45.100 0.045 0.000 0.890 427 G HN 0.874 nan 8.290 nan 0.000 0.485 428 R N -1.578 119.197 120.500 0.459 0.000 2.680 428 R HA 0.794 5.135 4.340 0.001 0.000 0.269 428 R C -1.460 175.049 176.300 0.348 0.000 1.026 428 R CA -0.876 55.467 56.100 0.404 0.000 0.889 428 R CB 1.480 31.943 30.300 0.270 0.000 1.241 428 R HN 0.938 nan 8.270 nan 0.000 0.463 429 C N 2.327 121.687 119.300 0.100 0.000 3.090 429 C HA 0.620 5.081 4.460 0.001 0.000 0.347 429 C C -1.546 173.284 174.990 -0.267 0.000 1.147 429 C CA -0.730 58.135 59.018 -0.254 0.000 1.305 429 C CB 1.623 29.068 27.740 -0.493 0.000 1.692 429 C HN 0.917 nan 8.230 nan 0.000 0.506 430 L N 4.975 125.922 121.223 -0.459 0.000 2.289 430 L HA 0.683 5.024 4.340 0.001 0.000 0.285 430 L C 0.959 177.762 176.870 -0.111 0.000 1.049 430 L CA 0.616 55.307 54.840 -0.249 0.000 0.804 430 L CB 1.892 43.723 42.059 -0.379 0.000 1.195 430 L HN 0.953 nan 8.230 nan 0.000 0.428 431 T N 0.288 114.846 114.554 0.007 0.000 2.898 431 T HA 0.299 4.649 4.350 0.001 0.000 0.301 431 T C 0.133 174.852 174.700 0.032 0.000 1.049 431 T CA -0.584 61.547 62.100 0.053 0.000 1.095 431 T CB 0.542 69.465 68.868 0.092 0.000 0.976 431 T HN 0.705 nan 8.240 nan 0.000 0.539 432 D N 1.244 121.676 120.400 0.053 0.000 2.356 432 D HA 0.120 4.760 4.640 0.001 0.000 0.258 432 D C 1.212 177.549 176.300 0.062 0.000 1.279 432 D CA -0.609 53.425 54.000 0.056 0.000 1.016 432 D CB -0.251 40.599 40.800 0.083 0.000 1.107 432 D HN 0.409 nan 8.370 nan 0.000 0.544 433 S N -1.319 114.420 115.700 0.066 0.000 2.507 433 S HA -0.072 4.398 4.470 0.001 0.000 0.235 433 S C 0.575 175.213 174.600 0.063 0.000 0.988 433 S CA 0.652 58.887 58.200 0.058 0.000 0.944 433 S CB -0.181 63.050 63.200 0.053 0.000 0.762 433 S HN 0.455 nan 8.310 nan 0.000 0.526 434 D N -0.065 120.396 120.400 0.101 0.000 2.395 434 D HA 0.267 4.908 4.640 0.001 0.000 0.213 434 D C 1.277 177.496 176.300 -0.135 0.000 1.110 434 D CA 0.386 54.434 54.000 0.079 0.000 0.835 434 D CB 0.712 41.698 40.800 0.310 0.000 0.965 434 D HN 0.435 nan 8.370 nan 0.000 0.505 435 G N 0.903 109.646 108.800 -0.095 0.000 2.159 435 G HA2 -0.296 3.665 3.960 0.001 0.000 0.256 435 G HA3 -0.296 3.665 3.960 0.001 0.000 0.256 435 G C 0.012 174.768 174.900 -0.241 0.000 0.977 435 G CA -0.111 44.892 45.100 -0.162 0.000 0.652 435 G HN 0.277 nan 8.290 nan 0.000 0.531 436 Y N 0.015 120.333 120.300 0.031 0.000 2.301 436 Y HA 0.594 5.145 4.550 0.001 0.000 0.328 436 Y C 0.682 176.597 175.900 0.026 0.000 1.242 436 Y CA -0.083 58.008 58.100 -0.015 0.000 1.323 436 Y CB 0.683 39.102 38.460 -0.068 0.000 1.266 436 Y HN 0.458 nan 8.280 nan 0.000 0.527 437 Y N -1.265 119.105 120.300 0.117 0.000 2.615 437 Y HA 0.826 5.377 4.550 0.001 0.000 0.341 437 Y C -1.022 174.865 175.900 -0.022 0.000 1.089 437 Y CA -1.515 56.567 58.100 -0.030 0.000 1.049 437 Y CB 1.744 40.176 38.460 -0.047 0.000 1.296 437 Y HN 0.503 nan 8.280 nan 0.000 0.470 438 S N 1.210 116.840 115.700 -0.116 0.000 2.543 438 S HA 0.806 5.277 4.470 0.001 0.000 0.274 438 S C -1.960 172.578 174.600 -0.104 0.000 1.149 438 S CA -0.713 57.446 58.200 -0.067 0.000 0.866 438 S CB 1.133 64.319 63.200 -0.024 0.000 1.111 438 S HN 0.654 nan 8.310 nan 0.000 0.457 439 F N 0.736 120.891 119.950 0.341 0.000 2.613 439 F HA 0.725 5.252 4.527 0.001 0.000 0.314 439 F C 0.236 176.160 175.800 0.206 0.000 1.075 439 F CA -0.756 57.418 58.000 0.291 0.000 0.945 439 F CB 2.153 41.316 39.000 0.271 0.000 1.310 439 F HN 0.732 nan 8.300 nan 0.000 0.467 440 R N 1.163 121.875 120.500 0.352 0.000 2.561 440 R HA 0.739 5.079 4.340 0.001 0.000 0.297 440 R C -1.155 175.266 176.300 0.202 0.000 0.969 440 R CA -0.023 56.206 56.100 0.216 0.000 0.879 440 R CB 2.093 32.467 30.300 0.124 0.000 1.178 440 R HN 0.905 nan 8.270 nan 0.000 0.445 441 T N 2.836 117.504 114.554 0.190 0.000 2.649 441 T HA 0.464 4.814 4.350 0.001 0.000 0.305 441 T C -1.478 173.288 174.700 0.109 0.000 1.409 441 T CA -0.574 61.645 62.100 0.198 0.000 1.021 441 T CB 0.704 69.696 68.868 0.207 0.000 1.726 441 T HN 0.540 nan 8.240 nan 0.000 0.475 442 I N -0.020 120.564 120.570 0.024 0.000 2.603 442 I HA 0.703 4.874 4.170 0.001 0.000 0.300 442 I C -0.250 175.757 176.117 -0.184 0.000 1.017 442 I CA -1.061 60.158 61.300 -0.135 0.000 1.098 442 I CB 1.500 39.320 38.000 -0.301 0.000 1.279 442 I HN 0.537 nan 8.210 nan 0.000 0.437 443 K N 5.389 125.651 120.400 -0.229 0.000 2.416 443 K HA 0.340 4.661 4.320 0.001 0.000 0.283 443 K C -2.275 174.100 176.600 -0.375 0.000 1.037 443 K CA -1.414 54.637 56.287 -0.394 0.000 0.995 443 K CB 0.504 32.689 32.500 -0.526 0.000 0.938 443 K HN 0.484 nan 8.250 nan 0.000 0.475 444 P HA 0.108 nan 4.420 nan 0.000 0.274 444 P C -0.328 176.836 177.300 -0.228 0.000 1.231 444 P CA -0.409 62.526 63.100 -0.274 0.000 0.790 444 P CB 1.068 32.625 31.700 -0.239 0.000 0.951 445 G N 1.618 110.337 108.800 -0.135 0.000 2.477 445 G HA2 0.562 4.522 3.960 0.001 0.000 0.304 445 G HA3 0.562 4.522 3.960 0.001 0.000 0.304 445 G C -2.667 172.275 174.900 0.071 0.000 1.175 445 G CA -1.532 43.547 45.100 -0.034 0.000 0.907 445 G HN 0.310 nan 8.290 nan 0.000 0.509 446 P HA 0.383 nan 4.420 nan 0.000 0.276 446 P C -1.311 176.173 177.300 0.308 0.000 1.261 446 P CA -0.243 62.937 63.100 0.133 0.000 0.800 446 P CB 0.517 32.307 31.700 0.150 0.000 1.066 447 Y N -3.605 116.835 120.300 0.233 0.000 2.581 447 Y HA 0.679 5.230 4.550 0.002 0.000 0.337 447 Y C -3.117 172.643 175.900 -0.234 0.000 1.108 447 Y CA -3.333 54.729 58.100 -0.064 0.000 1.033 447 Y CB 0.417 38.786 38.460 -0.151 0.000 1.318 447 Y HN 0.157 nan 8.280 nan 0.000 0.459 448 P HA 0.199 nan 4.420 nan 0.000 0.277 448 P C -1.107 176.086 177.300 -0.178 0.000 1.240 448 P CA 0.155 62.618 63.100 -1.061 0.000 0.798 448 P CB 1.072 31.894 31.700 -1.464 0.000 0.979 449 W N 1.101 122.175 121.300 -0.377 0.000 3.083 449 W HA 0.440 5.101 4.660 0.001 0.000 0.333 449 W C -0.926 175.518 176.519 -0.126 0.000 1.217 449 W CA -1.249 56.017 57.345 -0.132 0.000 1.170 449 W CB 0.514 29.973 29.460 -0.001 0.000 1.437 449 W HN 0.186 nan 8.180 nan 0.000 0.557 450 R N 2.892 123.312 120.500 -0.133 0.000 2.893 450 R HA 0.067 4.408 4.340 0.001 0.000 0.243 450 R C -0.146 175.908 176.300 -0.410 0.000 1.481 450 R CA 0.190 56.140 56.100 -0.250 0.000 1.250 450 R CB -0.059 30.185 30.300 -0.093 0.000 1.213 450 R HN 0.519 nan 8.270 nan 0.000 0.609 451 N N 0.638 118.906 118.700 -0.721 0.000 2.833 451 N HA 0.139 4.880 4.740 0.001 0.000 0.168 451 N C 0.580 175.852 175.510 -0.397 0.000 1.383 451 N CA 0.307 52.938 53.050 -0.698 0.000 1.103 451 N CB 0.169 37.875 38.487 -1.302 0.000 1.235 451 N HN 0.349 nan 8.380 nan 0.000 0.437 452 G N -0.306 108.257 108.800 -0.394 0.000 2.588 452 G HA2 0.303 4.263 3.960 0.001 0.000 0.281 452 G HA3 0.303 4.263 3.960 0.001 0.000 0.281 452 G C -1.803 172.971 174.900 -0.211 0.000 1.236 452 G CA -0.711 44.261 45.100 -0.212 0.000 0.969 452 G HN 0.324 nan 8.290 nan 0.000 0.504 453 P HA -0.020 nan 4.420 nan 0.000 0.222 453 P C 0.538 177.789 177.300 -0.080 0.000 1.147 453 P CA 1.056 64.100 63.100 -0.094 0.000 0.790 453 P CB 0.351 32.022 31.700 -0.047 0.000 0.780 454 N N -0.483 118.180 118.700 -0.061 0.000 2.646 454 N HA 0.069 4.810 4.740 0.001 0.000 0.296 454 N C -1.337 174.219 175.510 0.078 0.000 1.886 454 N CA -0.185 52.889 53.050 0.040 0.000 0.855 454 N CB -0.254 38.318 38.487 0.142 0.000 1.336 454 N HN -0.268 nan 8.380 nan 0.000 0.496 455 D N 0.242 120.548 120.400 -0.156 0.000 2.255 455 D HA 0.313 4.954 4.640 0.001 0.000 0.249 455 D C -0.629 175.644 176.300 -0.046 0.000 1.078 455 D CA 0.377 54.312 54.000 -0.107 0.000 0.896 455 D CB 0.628 41.138 40.800 -0.485 0.000 1.194 455 D HN 0.231 nan 8.370 nan 0.000 0.429 456 W N 1.935 123.358 121.300 0.205 0.000 2.900 456 W HA 0.303 4.964 4.660 0.001 0.000 0.336 456 W C 0.091 176.662 176.519 0.086 0.000 1.064 456 W CA -0.896 56.556 57.345 0.178 0.000 1.237 456 W CB 1.093 30.577 29.460 0.040 0.000 1.391 456 W HN -0.101 nan 8.180 nan 0.000 0.468 457 R N 2.799 123.304 120.500 0.008 0.000 2.438 457 R HA 0.323 4.663 4.340 0.001 0.000 0.287 457 R C -2.279 173.970 176.300 -0.085 0.000 1.077 457 R CA -2.271 53.645 56.100 -0.307 0.000 1.034 457 R CB -0.079 29.732 30.300 -0.815 0.000 0.993 457 R HN 0.104 nan 8.270 nan 0.000 0.459 458 P HA 0.065 nan 4.420 nan 0.000 0.272 458 P C -0.688 176.746 177.300 0.222 0.000 1.230 458 P CA -0.241 62.911 63.100 0.087 0.000 0.788 458 P CB 0.570 32.297 31.700 0.044 0.000 0.949 459 A N 2.799 125.717 122.820 0.163 0.000 2.546 459 A HA 0.277 4.598 4.320 0.001 0.000 0.243 459 A C 0.288 178.047 177.584 0.291 0.000 1.063 459 A CA 0.648 52.758 52.037 0.122 0.000 0.757 459 A CB -0.766 18.230 19.000 -0.006 0.000 0.991 459 A HN 0.762 nan 8.150 nan 0.000 0.503 460 H N -0.148 118.973 119.070 0.084 0.000 3.037 460 H HA 0.641 5.197 4.556 0.001 0.000 0.355 460 H C -1.807 173.392 175.328 -0.214 0.000 1.263 460 H CA -1.137 54.799 56.048 -0.186 0.000 1.129 460 H CB 0.973 30.438 29.762 -0.495 0.000 1.861 460 H HN 0.454 nan 8.280 nan 0.000 0.546 461 I N 2.366 122.757 120.570 -0.298 0.000 2.433 461 I HA 0.188 4.359 4.170 0.001 0.000 0.292 461 I C 0.049 175.943 176.117 -0.372 0.000 1.001 461 I CA -0.710 60.433 61.300 -0.262 0.000 1.119 461 I CB 1.668 39.601 38.000 -0.113 0.000 1.289 461 I HN 0.445 nan 8.210 nan 0.000 0.438 462 H N 5.661 124.390 119.070 -0.569 0.000 2.610 462 H HA 0.357 4.914 4.556 0.002 0.000 0.336 462 H C -1.137 173.710 175.328 -0.801 0.000 1.087 462 H CA 0.267 55.767 56.048 -0.914 0.000 1.405 462 H CB 1.311 29.820 29.762 -2.089 0.000 1.460 462 H HN 0.288 nan 8.280 nan 0.000 0.538 463 F N -0.073 119.602 119.950 -0.457 0.000 2.563 463 F HA 0.459 4.987 4.527 0.002 0.000 0.316 463 F C 0.537 176.343 175.800 0.010 0.000 1.076 463 F CA -0.640 57.249 58.000 -0.184 0.000 0.921 463 F CB 2.443 41.398 39.000 -0.075 0.000 1.209 463 F HN 0.552 nan 8.300 nan 0.000 0.462 464 G N 2.777 111.746 108.800 0.282 0.000 2.643 464 G HA2 0.694 4.655 3.960 0.001 0.000 0.305 464 G HA3 0.694 4.655 3.960 0.001 0.000 0.305 464 G C -1.914 173.113 174.900 0.212 0.000 1.387 464 G CA -0.505 44.758 45.100 0.271 0.000 0.982 464 G HN 0.365 nan 8.290 nan 0.000 0.501 465 I N 1.481 122.158 120.570 0.179 0.000 2.498 465 I HA 0.305 4.476 4.170 0.001 0.000 0.290 465 I C 1.254 177.448 176.117 0.129 0.000 1.032 465 I CA -0.661 60.728 61.300 0.148 0.000 1.073 465 I CB 2.167 40.246 38.000 0.132 0.000 1.251 465 I HN 0.558 nan 8.210 nan 0.000 0.426 466 S N 3.886 119.674 115.700 0.146 0.000 2.336 466 S HA 0.384 4.855 4.470 0.001 0.000 0.216 466 S C 1.149 175.822 174.600 0.121 0.000 1.032 466 S CA 0.501 58.806 58.200 0.176 0.000 0.973 466 S CB -0.747 62.657 63.200 0.340 0.000 0.888 466 S HN 1.512 nan 8.310 nan 0.000 0.455 467 G N 2.003 110.875 108.800 0.120 0.000 2.782 467 G HA2 -0.150 3.810 3.960 0.001 0.000 0.228 467 G HA3 -0.150 3.810 3.960 0.001 0.000 0.228 467 G C -1.986 172.957 174.900 0.072 0.000 1.372 467 G CA -0.211 44.939 45.100 0.083 0.000 0.862 467 G HN 0.395 nan 8.290 nan 0.000 0.547 468 P HA 0.135 nan 4.420 nan 0.000 0.237 468 P C 0.675 177.996 177.300 0.036 0.000 1.178 468 P CA 1.767 64.922 63.100 0.091 0.000 0.766 468 P CB 0.057 31.881 31.700 0.207 0.000 0.876 469 S N -1.120 114.527 115.700 -0.088 0.000 2.636 469 S HA 0.318 4.788 4.470 0.001 0.000 0.268 469 S C 0.881 175.383 174.600 -0.164 0.000 1.159 469 S CA -0.735 57.374 58.200 -0.151 0.000 0.815 469 S CB 0.168 63.205 63.200 -0.271 0.000 1.130 469 S HN -0.030 nan 8.310 nan 0.000 0.471 470 I N -1.138 119.360 120.570 -0.120 0.000 2.614 470 I HA 0.201 4.372 4.170 0.001 0.000 0.258 470 I C 2.110 178.150 176.117 -0.129 0.000 1.189 470 I CA 1.183 62.435 61.300 -0.081 0.000 1.462 470 I CB -0.661 37.317 38.000 -0.036 0.000 1.092 470 I HN 0.678 nan 8.210 nan 0.000 0.442 471 A N 1.922 124.595 122.820 -0.245 0.000 1.969 471 A HA -0.140 4.180 4.320 0.001 0.000 0.218 471 A C 2.444 179.854 177.584 -0.290 0.000 1.169 471 A CA 2.156 54.019 52.037 -0.290 0.000 0.635 471 A CB -1.105 17.641 19.000 -0.424 0.000 0.810 471 A HN 0.646 nan 8.150 nan 0.000 0.445 472 T N -2.374 111.971 114.554 -0.348 0.000 3.057 472 T HA 0.118 4.469 4.350 0.001 0.000 0.254 472 T C 0.891 175.553 174.700 -0.063 0.000 1.094 472 T CA 0.525 62.509 62.100 -0.193 0.000 1.088 472 T CB -0.386 68.368 68.868 -0.189 0.000 0.934 472 T HN 0.364 nan 8.240 nan 0.000 0.497 473 K N 1.489 121.862 120.400 -0.045 0.000 2.524 473 K HA 0.287 4.607 4.320 0.001 0.000 0.279 473 K C -0.787 175.834 176.600 0.035 0.000 0.993 473 K CA -0.199 56.101 56.287 0.021 0.000 1.030 473 K CB 0.038 32.559 32.500 0.035 0.000 0.891 473 K HN 0.351 nan 8.250 nan 0.000 0.488 474 L N 4.794 126.061 121.223 0.074 0.000 2.505 474 L HA 0.552 4.893 4.340 0.001 0.000 0.259 474 L C -1.667 175.281 176.870 0.131 0.000 0.952 474 L CA -0.501 54.394 54.840 0.090 0.000 0.840 474 L CB 1.720 43.842 42.059 0.104 0.000 1.358 474 L HN 0.796 nan 8.230 nan 0.000 0.409 475 I N 3.114 123.765 120.570 0.135 0.000 2.474 475 I HA 0.661 4.832 4.170 0.001 0.000 0.294 475 I C -0.144 176.057 176.117 0.140 0.000 1.005 475 I CA -0.174 61.232 61.300 0.176 0.000 1.113 475 I CB 2.135 40.269 38.000 0.223 0.000 1.289 475 I HN 0.696 nan 8.210 nan 0.000 0.436 476 T N 4.304 118.932 114.554 0.123 0.000 2.647 476 T HA 0.495 4.845 4.350 0.001 0.000 0.295 476 T C -1.775 172.878 174.700 -0.078 0.000 1.126 476 T CA -0.471 61.661 62.100 0.053 0.000 1.040 476 T CB 1.819 70.745 68.868 0.098 0.000 1.472 476 T HN 0.596 nan 8.240 nan 0.000 0.500 477 Q N 0.949 120.609 119.800 -0.234 0.000 2.345 477 Q HA 0.574 4.915 4.340 0.001 0.000 0.275 477 Q C -1.471 174.041 176.000 -0.812 0.000 1.063 477 Q CA -0.693 54.767 55.803 -0.572 0.000 0.819 477 Q CB 3.030 31.301 28.738 -0.778 0.000 1.356 477 Q HN 0.631 nan 8.270 nan 0.000 0.418 478 L N 2.093 122.715 121.223 -1.001 0.000 2.309 478 L HA 0.584 4.925 4.340 0.001 0.000 0.282 478 L C -1.653 174.470 176.870 -1.244 0.000 1.036 478 L CA -0.503 53.545 54.840 -1.319 0.000 0.806 478 L CB 0.655 41.788 42.059 -1.544 0.000 1.220 478 L HN 0.625 nan 8.230 nan 0.000 0.429 479 Y N 3.069 123.000 120.300 -0.616 0.000 2.587 479 Y HA 0.531 5.082 4.550 0.002 0.000 0.337 479 Y C -0.728 174.817 175.900 -0.592 0.000 1.065 479 Y CA -0.617 57.222 58.100 -0.434 0.000 1.126 479 Y CB 1.520 39.860 38.460 -0.200 0.000 1.279 479 Y HN 0.356 nan 8.280 nan 0.000 0.489 480 F N 0.320 120.261 119.950 -0.016 0.000 2.436 480 F HA 0.270 4.797 4.527 0.001 0.000 0.340 480 F C 0.431 176.256 175.800 0.042 0.000 1.113 480 F CA -1.145 56.798 58.000 -0.096 0.000 1.022 480 F CB 1.202 40.046 39.000 -0.260 0.000 1.128 480 F HN 0.450 nan 8.300 nan 0.000 0.466 481 E N 1.900 122.269 120.200 0.281 0.000 2.694 481 E HA 0.181 4.532 4.350 0.001 0.000 0.250 481 E C 1.170 177.881 176.600 0.184 0.000 0.963 481 E CA 1.243 57.777 56.400 0.225 0.000 0.949 481 E CB 0.088 29.957 29.700 0.281 0.000 0.911 481 E HN 0.942 nan 8.360 nan 0.000 0.500 482 G N 4.183 113.050 108.800 0.111 0.000 2.225 482 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 482 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 482 G C 0.115 175.045 174.900 0.051 0.000 0.988 482 G CA 0.105 45.249 45.100 0.073 0.000 0.625 482 G HN 0.717 nan 8.290 nan 0.000 0.527 483 D N 1.854 122.294 120.400 0.066 0.000 2.451 483 D HA 0.203 4.843 4.640 0.001 0.000 0.254 483 D C 0.065 176.363 176.300 -0.003 0.000 1.204 483 D CA -0.695 53.327 54.000 0.037 0.000 0.896 483 D CB 1.243 42.086 40.800 0.072 0.000 1.136 483 D HN 0.263 nan 8.370 nan 0.000 0.499 484 P HA -0.078 nan 4.420 nan 0.000 0.230 484 P C 1.580 178.852 177.300 -0.046 0.000 1.158 484 P CA 0.509 63.589 63.100 -0.034 0.000 0.769 484 P CB 0.337 32.014 31.700 -0.038 0.000 0.807 485 L N -1.124 120.072 121.223 -0.046 0.000 2.313 485 L HA -0.008 4.332 4.340 0.001 0.000 0.214 485 L C 2.621 179.443 176.870 -0.080 0.000 1.119 485 L CA 0.439 55.252 54.840 -0.045 0.000 0.809 485 L CB -0.641 41.406 42.059 -0.019 0.000 0.933 485 L HN -0.161 nan 8.230 nan 0.000 0.449 486 I N 0.937 121.435 120.570 -0.121 0.000 2.087 486 I HA -0.249 3.922 4.170 0.001 0.000 0.240 486 I C -0.295 175.702 176.117 -0.199 0.000 1.054 486 I CA 1.636 62.796 61.300 -0.233 0.000 1.311 486 I CB -1.611 36.248 38.000 -0.235 0.000 1.024 486 I HN 0.258 nan 8.210 nan 0.000 0.402 487 P HA -0.106 nan 4.420 nan 0.000 0.234 487 P C 1.293 178.549 177.300 -0.074 0.000 1.167 487 P CA 1.465 64.506 63.100 -0.098 0.000 0.763 487 P CB -0.074 31.584 31.700 -0.070 0.000 0.835 488 M N -1.964 117.599 119.600 -0.062 0.000 2.371 488 M HA 0.103 4.584 4.480 0.001 0.000 0.246 488 M C 0.755 177.054 176.300 -0.002 0.000 1.103 488 M CA -0.081 55.206 55.300 -0.022 0.000 1.010 488 M CB 0.078 32.678 32.600 -0.000 0.000 1.457 488 M HN -0.112 nan 8.290 nan 0.000 0.486 489 C N 2.829 122.101 119.300 -0.046 0.000 2.394 489 C HA 0.283 4.744 4.460 0.001 0.000 0.362 489 C C -1.190 173.781 174.990 -0.030 0.000 1.268 489 C CA -1.581 57.422 59.018 -0.026 0.000 1.828 489 C CB 0.546 28.204 27.740 -0.137 0.000 2.442 489 C HN 0.247 nan 8.230 nan 0.000 0.549 490 P HA -0.071 nan 4.420 nan 0.000 0.218 490 P C 1.443 178.734 177.300 -0.015 0.000 1.149 490 P CA 1.471 64.610 63.100 0.066 0.000 0.817 490 P CB 0.071 31.865 31.700 0.156 0.000 0.785 491 I N -1.242 119.245 120.570 -0.139 0.000 2.202 491 I HA -0.200 3.971 4.170 0.001 0.000 0.242 491 I C 2.178 178.179 176.117 -0.194 0.000 1.091 491 I CA 1.266 62.370 61.300 -0.325 0.000 1.368 491 I CB -0.752 36.895 38.000 -0.587 0.000 1.058 491 I HN -0.172 nan 8.210 nan 0.000 0.410 492 V N 1.065 120.848 119.914 -0.219 0.000 2.233 492 V HA -0.317 3.804 4.120 0.001 0.000 0.247 492 V C 2.242 178.244 176.094 -0.154 0.000 1.050 492 V CA 1.949 64.105 62.300 -0.240 0.000 1.010 492 V CB -0.749 30.837 31.823 -0.394 0.000 0.637 492 V HN 0.391 nan 8.190 nan 0.000 0.444 493 K N 1.049 121.378 120.400 -0.119 0.000 2.520 493 K HA -0.135 4.186 4.320 0.001 0.000 0.197 493 K C 2.139 178.714 176.600 -0.042 0.000 1.043 493 K CA 1.339 57.582 56.287 -0.074 0.000 0.944 493 K CB -0.343 32.128 32.500 -0.047 0.000 0.770 493 K HN 0.692 nan 8.250 nan 0.000 0.480 494 S N 0.715 116.396 115.700 -0.031 0.000 2.469 494 S HA -0.084 4.387 4.470 0.001 0.000 0.238 494 S C 0.859 175.448 174.600 -0.017 0.000 0.998 494 S CA 0.433 58.643 58.200 0.016 0.000 0.957 494 S CB -0.408 62.830 63.200 0.064 0.000 0.764 494 S HN 0.161 nan 8.310 nan 0.000 0.514 495 I N 1.953 122.482 120.570 -0.068 0.000 2.337 495 I HA 0.311 4.482 4.170 0.001 0.000 0.291 495 I C 1.454 177.497 176.117 -0.123 0.000 1.046 495 I CA -0.301 60.925 61.300 -0.125 0.000 1.324 495 I CB 1.157 39.036 38.000 -0.200 0.000 1.409 495 I HN 0.195 nan 8.210 nan 0.000 0.494 496 A N 5.437 128.196 122.820 -0.102 0.000 1.902 496 A HA -0.175 4.146 4.320 0.001 0.000 0.217 496 A C 1.168 178.694 177.584 -0.097 0.000 1.181 496 A CA 1.105 53.098 52.037 -0.073 0.000 0.623 496 A CB -0.443 18.538 19.000 -0.032 0.000 0.818 496 A HN 0.813 nan 8.150 nan 0.000 0.443 497 N N 0.210 118.813 118.700 -0.162 0.000 2.422 497 N HA 0.219 4.959 4.740 0.001 0.000 0.264 497 N C -1.714 173.669 175.510 -0.210 0.000 1.063 497 N CA -1.767 51.181 53.050 -0.169 0.000 0.959 497 N CB 1.471 39.842 38.487 -0.193 0.000 1.087 497 N HN 0.019 nan 8.380 nan 0.000 0.483 498 P HA -0.176 nan 4.420 nan 0.000 0.216 498 P C 0.420 177.659 177.300 -0.102 0.000 1.150 498 P CA 1.367 64.406 63.100 -0.101 0.000 0.837 498 P CB 0.346 32.014 31.700 -0.052 0.000 0.786 499 E N 0.261 120.419 120.200 -0.069 0.000 2.085 499 E HA -0.130 4.220 4.350 0.001 0.000 0.194 499 E C 2.314 178.856 176.600 -0.096 0.000 0.994 499 E CA 1.656 58.063 56.400 0.013 0.000 0.801 499 E CB -0.967 28.853 29.700 0.200 0.000 0.743 499 E HN 0.211 nan 8.360 nan 0.000 0.453 500 A N 0.328 122.827 122.820 -0.535 0.000 1.933 500 A HA -0.143 4.178 4.320 0.001 0.000 0.218 500 A C 2.430 179.796 177.584 -0.364 0.000 1.175 500 A CA 1.206 52.698 52.037 -0.909 0.000 0.628 500 A CB -0.598 17.378 19.000 -1.708 0.000 0.814 500 A HN 0.151 nan 8.150 nan 0.000 0.444 501 V N 0.115 119.870 119.914 -0.265 0.000 2.332 501 V HA -0.283 3.838 4.120 0.001 0.000 0.248 501 V C 2.681 178.748 176.094 -0.045 0.000 1.055 501 V CA 2.019 64.233 62.300 -0.143 0.000 1.038 501 V CB -0.769 30.966 31.823 -0.147 0.000 0.651 501 V HN 0.537 nan 8.190 nan 0.000 0.450 502 Q N -0.171 119.612 119.800 -0.028 0.000 2.197 502 Q HA -0.267 4.073 4.340 0.001 0.000 0.207 502 Q C 2.243 178.286 176.000 0.072 0.000 0.984 502 Q CA 1.634 57.455 55.803 0.028 0.000 0.869 502 Q CB -0.448 28.314 28.738 0.040 0.000 0.906 502 Q HN 0.699 nan 8.270 nan 0.000 0.426 503 Q N -0.257 119.587 119.800 0.074 0.000 2.291 503 Q HA -0.050 4.290 4.340 0.001 0.000 0.206 503 Q C 1.621 177.722 176.000 0.168 0.000 0.976 503 Q CA 0.593 56.453 55.803 0.095 0.000 0.875 503 Q CB 0.103 28.910 28.738 0.116 0.000 0.927 503 Q HN 0.385 nan 8.270 nan 0.000 0.450 504 L N 0.241 121.585 121.223 0.202 0.000 2.592 504 L HA 0.211 4.552 4.340 0.001 0.000 0.227 504 L C 0.404 177.412 176.870 0.229 0.000 1.127 504 L CA -0.146 54.878 54.840 0.305 0.000 0.884 504 L CB 0.277 42.474 42.059 0.231 0.000 1.065 504 L HN 0.080 nan 8.230 nan 0.000 0.457 505 I N 1.028 121.723 120.570 0.207 0.000 2.304 505 I HA 0.289 4.460 4.170 0.001 0.000 0.291 505 I C 0.667 176.880 176.117 0.160 0.000 1.018 505 I CA -0.384 60.988 61.300 0.120 0.000 1.260 505 I CB 1.331 39.395 38.000 0.105 0.000 1.390 505 I HN -0.030 nan 8.210 nan 0.000 0.475 506 A N 7.921 130.745 122.820 0.007 0.000 2.425 506 A HA 0.416 4.737 4.320 0.001 0.000 0.249 506 A C -0.085 177.677 177.584 0.296 0.000 1.084 506 A CA -0.412 51.715 52.037 0.151 0.000 0.781 506 A CB 0.321 19.242 19.000 -0.132 0.000 1.019 506 A HN 0.575 nan 8.150 nan 0.000 0.490 507 K N 1.706 122.280 120.400 0.289 0.000 2.138 507 K HA 0.361 4.681 4.320 0.001 0.000 0.263 507 K C -0.598 176.060 176.600 0.097 0.000 0.965 507 K CA -0.890 55.523 56.287 0.209 0.000 0.868 507 K CB 1.854 34.422 32.500 0.113 0.000 1.083 507 K HN 0.595 nan 8.250 nan 0.000 0.443 508 L N 2.120 123.307 121.223 -0.060 0.000 2.499 508 L HA -0.005 4.336 4.340 0.001 0.000 0.273 508 L C -0.184 176.561 176.870 -0.209 0.000 1.195 508 L CA 0.852 55.438 54.840 -0.424 0.000 0.882 508 L CB 0.064 41.962 42.059 -0.268 0.000 1.133 508 L HN 0.495 nan 8.230 nan 0.000 0.483 509 D N 4.948 125.205 120.400 -0.238 0.000 2.404 509 D HA 0.178 4.819 4.640 0.001 0.000 0.267 509 D C 0.784 177.026 176.300 -0.096 0.000 1.194 509 D CA -0.365 53.573 54.000 -0.104 0.000 0.910 509 D CB 0.739 41.511 40.800 -0.048 0.000 1.090 509 D HN 0.494 nan 8.370 nan 0.000 0.511 510 M N 1.352 120.904 119.600 -0.081 0.000 2.213 510 M HA -0.101 4.380 4.480 0.001 0.000 0.263 510 M C 1.292 177.568 176.300 -0.040 0.000 1.062 510 M CA 0.804 56.068 55.300 -0.060 0.000 1.105 510 M CB -0.631 31.940 32.600 -0.047 0.000 1.385 510 M HN 0.365 nan 8.290 nan 0.000 0.417 511 N N 0.651 119.330 118.700 -0.035 0.000 2.166 511 N HA -0.160 4.580 4.740 0.001 0.000 0.186 511 N C 1.277 176.771 175.510 -0.026 0.000 1.019 511 N CA 1.158 54.192 53.050 -0.027 0.000 0.856 511 N CB -0.540 37.932 38.487 -0.025 0.000 0.993 511 N HN 0.368 nan 8.380 nan 0.000 0.426 512 N N 0.458 119.142 118.700 -0.027 0.000 2.353 512 N HA 0.124 4.865 4.740 0.001 0.000 0.185 512 N C -0.269 175.236 175.510 -0.008 0.000 1.098 512 N CA -0.131 52.908 53.050 -0.019 0.000 0.872 512 N CB 0.157 38.636 38.487 -0.013 0.000 0.970 512 N HN 0.178 nan 8.380 nan 0.000 0.467 513 A N 0.174 122.986 122.820 -0.014 0.000 2.386 513 A HA 0.325 4.646 4.320 0.001 0.000 0.248 513 A C -0.137 177.447 177.584 -0.001 0.000 1.082 513 A CA -0.300 51.734 52.037 -0.006 0.000 0.789 513 A CB 0.160 19.149 19.000 -0.019 0.000 1.025 513 A HN 0.225 nan 8.150 nan 0.000 0.490 514 N N 2.107 120.812 118.700 0.009 0.000 2.462 514 N HA 0.380 5.120 4.740 0.001 0.000 0.242 514 N C -2.799 172.715 175.510 0.005 0.000 1.010 514 N CA -1.439 51.616 53.050 0.009 0.000 0.939 514 N CB 0.865 39.362 38.487 0.017 0.000 1.127 514 N HN 0.297 nan 8.380 nan 0.000 0.509 515 P HA -0.021 nan 4.420 nan 0.000 0.266 515 P C 0.584 177.885 177.300 0.002 0.000 1.186 515 P CA 0.173 63.272 63.100 -0.001 0.000 0.767 515 P CB 0.413 32.111 31.700 -0.002 0.000 0.820 516 M N -0.807 118.794 119.600 0.001 0.000 2.835 516 M HA -0.261 4.219 4.480 0.001 0.000 0.177 516 M C 0.444 176.747 176.300 0.004 0.000 0.640 516 M CA 1.526 56.827 55.300 0.002 0.000 0.635 516 M CB -2.136 30.465 32.600 0.001 0.000 2.307 516 M HN 0.515 nan 8.290 nan 0.000 0.400 517 D N -0.396 120.008 120.400 0.007 0.000 3.195 517 D HA 0.241 4.882 4.640 0.001 0.000 0.245 517 D C 0.305 176.614 176.300 0.016 0.000 1.462 517 D CA 1.571 55.578 54.000 0.012 0.000 1.259 517 D CB 0.739 41.547 40.800 0.014 0.000 1.199 517 D HN 0.579 nan 8.370 nan 0.000 0.345 518 C N 0.460 119.772 119.300 0.021 0.000 3.239 518 C HA 0.776 5.237 4.460 0.001 0.000 0.317 518 C C -0.063 174.947 174.990 0.032 0.000 1.310 518 C CA -1.272 57.765 59.018 0.032 0.000 1.371 518 C CB 0.304 28.072 27.740 0.048 0.000 1.714 518 C HN 0.338 nan 8.230 nan 0.000 0.473 519 L N 1.713 122.963 121.223 0.045 0.000 2.469 519 L HA 0.774 5.115 4.340 0.001 0.000 0.253 519 L C 0.680 177.585 176.870 0.058 0.000 1.143 519 L CA -0.032 54.823 54.840 0.026 0.000 0.804 519 L CB 1.097 43.171 42.059 0.024 0.000 1.214 519 L HN 1.097 nan 8.230 nan 0.000 0.476 520 A N 0.153 122.964 122.820 -0.015 0.000 2.515 520 A HA 0.726 5.046 4.320 0.001 0.000 0.298 520 A C -1.898 175.613 177.584 -0.122 0.000 1.059 520 A CA -0.350 51.712 52.037 0.041 0.000 0.698 520 A CB 1.213 20.233 19.000 0.032 0.000 1.289 520 A HN 0.482 nan 8.150 nan 0.000 0.404 521 Y N 0.099 120.487 120.300 0.145 0.000 2.499 521 Y HA 0.711 5.261 4.550 0.001 0.000 0.347 521 Y C 0.268 176.252 175.900 0.140 0.000 0.987 521 Y CA -0.540 57.654 58.100 0.157 0.000 1.044 521 Y CB 2.163 40.751 38.460 0.214 0.000 1.245 521 Y HN 0.751 nan 8.280 nan 0.000 0.461 522 R N 2.744 123.393 120.500 0.249 0.000 2.387 522 R HA 0.536 4.877 4.340 0.001 0.000 0.314 522 R C -2.318 174.146 176.300 0.273 0.000 0.958 522 R CA -0.784 55.430 56.100 0.190 0.000 0.846 522 R CB 0.341 30.706 30.300 0.108 0.000 1.147 522 R HN 0.550 nan 8.270 nan 0.000 0.447 523 F N 4.323 124.312 119.950 0.065 0.000 2.659 523 F HA 0.421 4.948 4.527 0.001 0.000 0.342 523 F C -1.288 174.551 175.800 0.065 0.000 1.168 523 F CA -0.883 57.131 58.000 0.024 0.000 1.003 523 F CB 1.293 40.256 39.000 -0.061 0.000 1.267 523 F HN 0.537 nan 8.300 nan 0.000 0.463 524 D N 6.147 126.337 120.400 -0.352 0.000 2.193 524 D HA 0.521 5.161 4.640 0.001 0.000 0.249 524 D C -0.344 175.627 176.300 -0.549 0.000 1.034 524 D CA 0.141 53.967 54.000 -0.292 0.000 0.902 524 D CB 2.403 43.110 40.800 -0.156 0.000 1.182 524 D HN 0.418 nan 8.370 nan 0.000 0.436 525 I N 0.794 121.168 120.570 -0.325 0.000 2.509 525 I HA 0.283 4.454 4.170 0.001 0.000 0.293 525 I C -0.608 175.427 176.117 -0.137 0.000 1.020 525 I CA -0.925 60.197 61.300 -0.297 0.000 1.088 525 I CB 2.258 40.142 38.000 -0.193 0.000 1.267 525 I HN -0.076 nan 8.210 nan 0.000 0.430 526 V N 6.614 126.468 119.914 -0.100 0.000 2.409 526 V HA 0.479 4.600 4.120 0.001 0.000 0.291 526 V C 0.006 176.100 176.094 -0.001 0.000 1.020 526 V CA -0.551 61.721 62.300 -0.048 0.000 0.848 526 V CB 1.457 33.245 31.823 -0.059 0.000 0.990 526 V HN 0.478 nan 8.190 nan 0.000 0.430 527 L N 3.614 124.849 121.223 0.020 0.000 2.358 527 L HA 0.631 4.972 4.340 0.001 0.000 0.268 527 L C 0.635 177.543 176.870 0.064 0.000 1.032 527 L CA -1.075 53.797 54.840 0.054 0.000 0.805 527 L CB 1.219 43.316 42.059 0.063 0.000 1.253 527 L HN 0.541 nan 8.230 nan 0.000 0.452 528 R N 0.345 120.900 120.500 0.092 0.000 2.638 528 R HA 0.092 4.432 4.340 0.001 0.000 0.268 528 R C 0.318 176.734 176.300 0.193 0.000 1.006 528 R CA 0.037 56.212 56.100 0.126 0.000 1.088 528 R CB -0.033 30.369 30.300 0.171 0.000 0.950 528 R HN 0.807 nan 8.270 nan 0.000 0.419 529 G N 1.609 110.457 108.800 0.079 0.000 2.380 529 G HA2 -0.007 3.954 3.960 0.001 0.000 0.242 529 G HA3 -0.007 3.954 3.960 0.001 0.000 0.242 529 G C -0.641 174.436 174.900 0.294 0.000 1.298 529 G CA -0.315 44.831 45.100 0.076 0.000 0.878 529 G HN 0.550 nan 8.290 nan 0.000 0.542 530 Q N 0.902 120.885 119.800 0.305 0.000 2.333 530 Q HA 0.501 4.841 4.340 0.001 0.000 0.265 530 Q C 0.136 176.068 176.000 -0.115 0.000 0.989 530 Q CA -0.885 54.850 55.803 -0.113 0.000 0.842 530 Q CB 1.088 29.773 28.738 -0.089 0.000 1.262 530 Q HN 0.777 nan 8.270 nan 0.000 0.451 531 R N 0.271 120.632 120.500 -0.233 0.000 2.888 531 R HA 0.776 5.117 4.340 0.001 0.000 0.266 531 R C -0.983 175.163 176.300 -0.256 0.000 1.020 531 R CA -0.878 55.078 56.100 -0.241 0.000 0.963 531 R CB 0.770 30.968 30.300 -0.171 0.000 1.197 531 R HN 0.349 nan 8.270 nan 0.000 0.481 532 K N 0.519 120.798 120.400 -0.203 0.000 2.154 532 K HA 0.267 4.588 4.320 0.001 0.000 0.264 532 K C 0.355 176.829 176.600 -0.210 0.000 1.008 532 K CA -0.055 56.129 56.287 -0.172 0.000 0.937 532 K CB 0.389 32.817 32.500 -0.119 0.000 1.002 532 K HN 0.798 nan 8.250 nan 0.000 0.469 533 T N -0.599 113.839 114.554 -0.193 0.000 2.813 533 T HA 0.511 4.862 4.350 0.001 0.000 0.297 533 T C 0.056 174.647 174.700 -0.181 0.000 1.036 533 T CA 0.410 62.369 62.100 -0.235 0.000 1.044 533 T CB 0.139 68.928 68.868 -0.133 0.000 0.993 533 T HN 1.296 nan 8.240 nan 0.000 0.535 534 H N -1.691 117.349 119.070 -0.051 0.000 3.112 534 H HA 0.399 4.956 4.556 0.001 0.000 0.347 534 H C -0.489 174.850 175.328 0.018 0.000 1.188 534 H CA -2.237 53.733 56.048 -0.129 0.000 1.240 534 H CB -0.537 29.159 29.762 -0.109 0.000 1.920 534 H HN 0.587 nan 8.280 nan 0.000 0.535 535 F N -0.727 119.332 119.950 0.182 0.000 3.097 535 F HA -0.265 4.262 4.527 0.001 0.000 0.278 535 F C 0.666 176.518 175.800 0.086 0.000 0.917 535 F CA 1.327 59.390 58.000 0.105 0.000 0.962 535 F CB -1.565 37.483 39.000 0.080 0.000 0.964 535 F HN 0.727 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.290 120.200 0.150 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.456 56.400 0.094 0.000 0.976 536 E CB 0.000 29.720 29.700 0.033 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440