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 3pck_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 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.582 122.238 122.820 -0.000 0.000 2.346 302 A HA 0.652 4.973 4.320 0.002 0.000 0.252 302 A C 0.173 177.763 177.584 0.009 0.000 1.089 302 A CA 0.808 52.849 52.037 0.006 0.000 0.797 302 A CB -0.274 18.730 19.000 0.007 0.000 1.047 302 A HN 1.016 nan 8.150 nan 0.000 0.494 303 Q N -0.068 119.740 119.800 0.013 0.000 2.389 303 Q HA 0.519 4.860 4.340 0.002 0.000 0.277 303 Q C -1.103 174.907 176.000 0.016 0.000 1.082 303 Q CA -0.292 55.517 55.803 0.010 0.000 0.810 303 Q CB 1.262 30.001 28.738 0.002 0.000 1.374 303 Q HN 0.874 nan 8.270 nan 0.000 0.422 304 D N 0.731 121.138 120.400 0.013 0.000 2.435 304 D HA 0.192 4.833 4.640 0.002 0.000 0.230 304 D C 0.245 176.539 176.300 -0.011 0.000 1.215 304 D CA 0.358 54.367 54.000 0.014 0.000 0.947 304 D CB 0.217 41.028 40.800 0.017 0.000 1.048 304 D HN 0.617 nan 8.370 nan 0.000 0.512 305 N N 0.514 119.200 118.700 -0.023 0.000 2.145 305 N HA 0.099 4.840 4.740 0.002 0.000 0.219 305 N C -0.427 175.018 175.510 -0.108 0.000 1.266 305 N CA -0.447 52.568 53.050 -0.058 0.000 0.902 305 N CB 0.718 39.175 38.487 -0.051 0.000 1.078 305 N HN 0.002 nan 8.380 nan 0.000 0.513 306 S N 0.058 115.685 115.700 -0.121 0.000 2.664 306 S HA 0.634 5.105 4.470 0.002 0.000 0.304 306 S C -0.644 173.781 174.600 -0.291 0.000 1.099 306 S CA -0.779 57.252 58.200 -0.281 0.000 1.003 306 S CB 1.769 64.726 63.200 -0.404 0.000 1.092 306 S HN 0.071 nan 8.310 nan 0.000 0.525 307 R N 0.556 120.781 120.500 -0.459 0.000 2.795 307 R HA 0.565 4.906 4.340 0.002 0.000 0.275 307 R C -1.777 174.234 176.300 -0.482 0.000 0.981 307 R CA -0.488 55.447 56.100 -0.275 0.000 0.917 307 R CB 1.314 31.516 30.300 -0.164 0.000 1.202 307 R HN 0.541 nan 8.270 nan 0.000 0.469 308 F N -0.009 119.962 119.950 0.034 0.000 2.540 308 F HA 0.317 4.845 4.527 0.002 0.000 0.317 308 F C 0.431 176.265 175.800 0.056 0.000 1.104 308 F CA -1.096 56.939 58.000 0.059 0.000 0.913 308 F CB 1.725 40.756 39.000 0.052 0.000 1.170 308 F HN 0.018 nan 8.300 nan 0.000 0.450 309 V N 4.883 124.930 119.914 0.222 0.000 2.584 309 V HA -0.098 4.023 4.120 0.002 0.000 0.303 309 V C 0.674 176.840 176.094 0.121 0.000 1.035 309 V CA -0.206 62.168 62.300 0.123 0.000 1.172 309 V CB -0.554 31.293 31.823 0.040 0.000 0.896 309 V HN 0.355 nan 8.190 nan 0.000 0.486 310 I N 5.476 126.101 120.570 0.093 0.000 2.845 310 I HA 0.018 4.189 4.170 0.002 0.000 0.296 310 I C 1.173 177.338 176.117 0.081 0.000 1.216 310 I CA 0.546 61.897 61.300 0.085 0.000 1.438 310 I CB -0.400 37.641 38.000 0.068 0.000 1.342 310 I HN 0.649 nan 8.210 nan 0.000 0.577 311 R N 3.473 124.034 120.500 0.101 0.000 2.594 311 R HA 0.049 4.390 4.340 0.002 0.000 0.272 311 R C -0.165 176.224 176.300 0.148 0.000 1.074 311 R CA -0.446 55.744 56.100 0.149 0.000 1.105 311 R CB 0.427 30.828 30.300 0.168 0.000 1.008 311 R HN 0.474 nan 8.270 nan 0.000 0.472 312 D N 1.942 122.445 120.400 0.173 0.000 2.428 312 D HA 0.073 4.714 4.640 0.002 0.000 0.221 312 D C 0.315 176.786 176.300 0.285 0.000 1.123 312 D CA -0.207 53.886 54.000 0.155 0.000 0.869 312 D CB 0.630 41.468 40.800 0.063 0.000 1.032 312 D HN 0.315 nan 8.370 nan 0.000 0.506 313 R N 2.663 123.298 120.500 0.225 0.000 2.319 313 R HA 0.136 4.477 4.340 0.002 0.000 0.204 313 R C 0.838 177.251 176.300 0.189 0.000 0.954 313 R CA 0.083 56.317 56.100 0.222 0.000 1.066 313 R CB 0.282 30.666 30.300 0.139 0.000 0.991 313 R HN 0.346 nan 8.270 nan 0.000 0.486 314 N N -0.710 118.105 118.700 0.191 0.000 2.294 314 N HA -0.074 4.667 4.740 0.002 0.000 0.186 314 N C 0.841 176.464 175.510 0.189 0.000 1.107 314 N CA 0.275 53.418 53.050 0.155 0.000 0.884 314 N CB 0.279 38.843 38.487 0.128 0.000 1.030 314 N HN 0.371 nan 8.380 nan 0.000 0.482 315 W N 1.973 123.276 121.300 0.004 0.000 2.488 315 W HA -0.001 4.659 4.660 -0.000 0.000 0.304 315 W C 0.418 176.888 176.519 -0.082 0.000 1.175 315 W CA 0.828 58.130 57.345 -0.071 0.000 1.365 315 W CB -0.221 29.153 29.460 -0.143 0.000 1.131 315 W HN -0.014 nan 8.180 nan 0.000 0.520 316 H N 1.415 120.562 119.070 0.130 0.000 2.671 316 H HA 0.097 4.655 4.556 0.003 0.000 0.372 316 H C -1.750 173.575 175.328 -0.005 0.000 1.227 316 H CA -0.925 55.140 56.048 0.028 0.000 1.426 316 H CB -0.015 29.805 29.762 0.097 0.000 1.480 316 H HN -0.085 nan 8.280 nan 0.000 0.611 317 P HA 0.035 nan 4.420 nan 0.000 0.271 317 P C -0.136 177.223 177.300 0.098 0.000 1.218 317 P CA -0.365 62.779 63.100 0.074 0.000 0.780 317 P CB 1.304 33.045 31.700 0.069 0.000 0.901 318 K N 1.382 121.828 120.400 0.076 0.000 2.102 318 K HA 0.302 4.624 4.320 0.002 0.000 0.244 318 K C 1.528 178.169 176.600 0.070 0.000 1.021 318 K CA -0.413 55.916 56.287 0.070 0.000 0.913 318 K CB 0.291 32.825 32.500 0.057 0.000 1.062 318 K HN 0.434 nan 8.250 nan 0.000 0.485 319 A N 0.949 123.802 122.820 0.055 0.000 1.873 319 A HA -0.107 4.214 4.320 0.002 0.000 0.215 319 A C 0.842 178.451 177.584 0.041 0.000 1.186 319 A CA 1.108 53.172 52.037 0.045 0.000 0.616 319 A CB -0.207 18.811 19.000 0.030 0.000 0.823 319 A HN 0.432 nan 8.150 nan 0.000 0.442 320 L N 1.683 122.927 121.223 0.035 0.000 2.255 320 L HA 0.486 4.827 4.340 0.002 0.000 0.289 320 L C -0.173 176.722 176.870 0.042 0.000 1.046 320 L CA 0.609 55.465 54.840 0.026 0.000 0.816 320 L CB 1.008 43.076 42.059 0.015 0.000 1.197 320 L HN 0.230 nan 8.230 nan 0.000 0.427 321 T N 2.536 117.124 114.554 0.058 0.000 3.209 321 T HA 0.399 4.750 4.350 0.002 0.000 0.366 321 T C -1.987 172.766 174.700 0.088 0.000 1.293 321 T CA -1.479 60.671 62.100 0.085 0.000 1.417 321 T CB 0.886 69.833 68.868 0.131 0.000 1.013 321 T HN 0.377 nan 8.240 nan 0.000 0.572 322 P HA -0.183 nan 4.420 nan 0.000 0.219 322 P C 1.081 178.412 177.300 0.052 0.000 1.153 322 P CA 1.291 64.411 63.100 0.033 0.000 0.865 322 P CB 0.107 31.818 31.700 0.018 0.000 0.788 323 D N -2.838 117.610 120.400 0.080 0.000 2.264 323 D HA -0.137 4.504 4.640 0.002 0.000 0.208 323 D C 0.565 176.969 176.300 0.174 0.000 0.966 323 D CA 0.841 54.894 54.000 0.088 0.000 0.864 323 D CB -0.518 40.324 40.800 0.069 0.000 0.933 323 D HN 0.253 nan 8.370 nan 0.000 0.499 324 Y N 2.405 122.745 120.300 0.065 0.000 2.751 324 Y HA 0.194 4.745 4.550 0.002 0.000 0.333 324 Y C 1.054 177.008 175.900 0.090 0.000 1.122 324 Y CA -1.259 56.922 58.100 0.136 0.000 1.367 324 Y CB -0.300 38.256 38.460 0.160 0.000 1.242 324 Y HN -0.266 nan 8.280 nan 0.000 0.505 325 K N 1.332 121.775 120.400 0.072 0.000 2.097 325 K HA -0.232 4.089 4.320 0.002 0.000 0.214 325 K C 1.599 178.100 176.600 -0.166 0.000 1.052 325 K CA 2.481 58.733 56.287 -0.059 0.000 0.932 325 K CB -0.154 32.316 32.500 -0.049 0.000 0.716 325 K HN 0.530 nan 8.250 nan 0.000 0.455 326 T N 0.750 115.128 114.554 -0.293 0.000 2.915 326 T HA -0.119 4.232 4.350 0.002 0.000 0.269 326 T C 2.041 176.532 174.700 -0.349 0.000 1.071 326 T CA 1.466 63.386 62.100 -0.300 0.000 1.132 326 T CB -0.262 68.453 68.868 -0.255 0.000 0.878 326 T HN 0.439 nan 8.240 nan 0.000 0.479 327 S N 1.475 116.864 115.700 -0.519 0.000 2.442 327 S HA -0.065 4.407 4.470 0.002 0.000 0.236 327 S C 1.974 176.494 174.600 -0.134 0.000 1.007 327 S CA 0.590 58.624 58.200 -0.277 0.000 0.965 327 S CB -0.835 62.258 63.200 -0.179 0.000 0.773 327 S HN 0.524 nan 8.310 nan 0.000 0.504 328 I N 2.237 122.734 120.570 -0.121 0.000 2.091 328 I HA -0.212 3.959 4.170 0.002 0.000 0.239 328 I C 2.911 178.996 176.117 -0.053 0.000 1.061 328 I CA 1.675 62.936 61.300 -0.066 0.000 1.317 328 I CB -0.586 37.383 38.000 -0.052 0.000 1.031 328 I HN 0.477 nan 8.210 nan 0.000 0.401 329 A N 0.054 122.838 122.820 -0.059 0.000 2.251 329 A HA 0.091 4.412 4.320 0.002 0.000 0.209 329 A C 1.624 179.183 177.584 -0.041 0.000 1.187 329 A CA 0.299 52.310 52.037 -0.043 0.000 0.823 329 A CB -0.228 18.749 19.000 -0.039 0.000 0.846 329 A HN 0.359 nan 8.150 nan 0.000 0.486 330 R N 0.559 121.026 120.500 -0.055 0.000 2.767 330 R HA 0.208 4.549 4.340 0.002 0.000 0.377 330 R C -0.786 175.497 176.300 -0.029 0.000 1.151 330 R CA 0.334 56.408 56.100 -0.043 0.000 1.046 330 R CB 0.483 30.751 30.300 -0.053 0.000 1.404 330 R HN 0.429 nan 8.270 nan 0.000 0.580 331 S N -0.293 115.393 115.700 -0.023 0.000 2.538 331 S HA 0.590 5.061 4.470 0.002 0.000 0.288 331 S C -2.623 171.975 174.600 -0.004 0.000 1.108 331 S CA -1.690 56.505 58.200 -0.008 0.000 0.971 331 S CB 2.214 65.410 63.200 -0.007 0.000 1.041 331 S HN -0.105 nan 8.310 nan 0.000 0.483 332 P HA 0.385 nan 4.420 nan 0.000 0.270 332 P C 0.303 177.606 177.300 0.005 0.000 1.223 332 P CA -0.635 62.467 63.100 0.003 0.000 0.785 332 P CB 0.540 32.244 31.700 0.006 0.000 0.923 333 R N -0.343 120.159 120.500 0.004 0.000 2.279 333 R HA 0.135 4.476 4.340 0.002 0.000 0.195 333 R C 0.576 176.881 176.300 0.008 0.000 0.905 333 R CA 0.386 56.489 56.100 0.005 0.000 1.044 333 R CB 0.204 30.506 30.300 0.003 0.000 1.056 333 R HN 0.585 nan 8.270 nan 0.000 0.535 334 Q N 0.452 120.256 119.800 0.008 0.000 2.256 334 Q HA 0.443 4.784 4.340 0.002 0.000 0.232 334 Q C -0.231 175.776 176.000 0.012 0.000 0.965 334 Q CA -0.292 55.516 55.803 0.009 0.000 0.908 334 Q CB 1.154 29.897 28.738 0.008 0.000 1.209 334 Q HN 0.034 nan 8.270 nan 0.000 0.489 335 A N 1.430 124.259 122.820 0.014 0.000 2.351 335 A HA 0.381 4.703 4.320 0.002 0.000 0.257 335 A C 0.123 177.717 177.584 0.017 0.000 1.087 335 A CA -0.478 51.570 52.037 0.017 0.000 0.798 335 A CB 0.132 19.143 19.000 0.018 0.000 1.033 335 A HN 0.662 nan 8.150 nan 0.000 0.488 336 L N 1.121 122.355 121.223 0.019 0.000 2.467 336 L HA 0.175 4.516 4.340 0.002 0.000 0.270 336 L C -0.218 176.664 176.870 0.019 0.000 1.205 336 L CA -0.344 54.507 54.840 0.018 0.000 0.828 336 L CB 0.550 42.621 42.059 0.020 0.000 1.101 336 L HN 0.401 nan 8.230 nan 0.000 0.479 337 V N 1.976 121.901 119.914 0.018 0.000 2.364 337 V HA 0.144 4.265 4.120 0.002 0.000 0.272 337 V C 0.326 176.433 176.094 0.021 0.000 1.036 337 V CA -0.334 61.977 62.300 0.018 0.000 0.880 337 V CB 1.258 33.091 31.823 0.016 0.000 0.991 337 V HN 0.766 nan 8.190 nan 0.000 0.460 338 S N 6.397 122.111 115.700 0.024 0.000 2.548 338 S HA 0.627 5.098 4.470 0.002 0.000 0.277 338 S C -0.113 174.503 174.600 0.027 0.000 1.315 338 S CA -0.262 57.954 58.200 0.028 0.000 1.050 338 S CB 0.364 63.582 63.200 0.031 0.000 0.918 338 S HN 0.685 nan 8.310 nan 0.000 0.497 339 I N 0.534 121.122 120.570 0.030 0.000 2.828 339 I HA 0.673 4.844 4.170 0.002 0.000 0.302 339 I C -2.545 173.594 176.117 0.036 0.000 1.101 339 I CA -2.639 58.679 61.300 0.030 0.000 1.031 339 I CB 1.459 39.475 38.000 0.026 0.000 1.231 339 I HN 0.340 nan 8.210 nan 0.000 0.427 340 P HA 0.194 nan 4.420 nan 0.000 0.272 340 P C -1.130 176.198 177.300 0.047 0.000 1.223 340 P CA -0.134 62.991 63.100 0.041 0.000 0.784 340 P CB 0.605 32.327 31.700 0.036 0.000 0.923 341 Q N 0.414 120.248 119.800 0.058 0.000 2.314 341 Q HA 0.400 4.741 4.340 0.002 0.000 0.258 341 Q C 0.425 176.460 176.000 0.058 0.000 0.954 341 Q CA -0.084 55.763 55.803 0.073 0.000 0.890 341 Q CB 0.840 29.645 28.738 0.111 0.000 1.210 341 Q HN 0.647 nan 8.270 nan 0.000 0.410 342 S N 1.091 116.825 115.700 0.057 0.000 2.806 342 S HA 0.388 4.859 4.470 0.002 0.000 0.306 342 S C 0.610 175.241 174.600 0.051 0.000 1.167 342 S CA -0.908 57.318 58.200 0.044 0.000 0.847 342 S CB 0.467 63.687 63.200 0.033 0.000 1.216 342 S HN 0.764 nan 8.310 nan 0.000 0.532 343 I N 1.222 121.816 120.570 0.039 0.000 2.361 343 I HA -0.137 4.034 4.170 0.002 0.000 0.251 343 I C 2.026 178.166 176.117 0.038 0.000 1.133 343 I CA 1.449 62.773 61.300 0.040 0.000 1.413 343 I CB -0.403 37.613 38.000 0.026 0.000 1.073 343 I HN 0.737 nan 8.210 nan 0.000 0.424 344 S N 0.716 116.433 115.700 0.030 0.000 2.370 344 S HA -0.225 4.246 4.470 0.002 0.000 0.226 344 S C 1.645 176.259 174.600 0.023 0.000 1.033 344 S CA 1.911 60.125 58.200 0.022 0.000 1.011 344 S CB -0.186 63.025 63.200 0.018 0.000 0.852 344 S HN 0.549 nan 8.310 nan 0.000 0.457 345 E N -0.048 120.173 120.200 0.035 0.000 2.364 345 E HA 0.038 4.389 4.350 0.002 0.000 0.196 345 E C 2.043 178.669 176.600 0.044 0.000 0.990 345 E CA 0.927 57.344 56.400 0.028 0.000 0.886 345 E CB -0.094 29.630 29.700 0.039 0.000 0.866 345 E HN 0.613 nan 8.360 nan 0.000 0.493 346 T N -1.776 112.847 114.554 0.114 0.000 3.107 346 T HA 0.070 4.421 4.350 0.002 0.000 0.249 346 T C 0.864 175.689 174.700 0.207 0.000 1.096 346 T CA 0.298 62.553 62.100 0.259 0.000 1.012 346 T CB -0.320 68.725 68.868 0.296 0.000 0.977 346 T HN 0.122 nan 8.240 nan 0.000 0.527 347 T N -1.917 112.691 114.554 0.091 0.000 2.940 347 T HA 0.804 5.155 4.350 0.002 0.000 0.288 347 T C -0.036 174.673 174.700 0.014 0.000 1.045 347 T CA -0.465 61.672 62.100 0.060 0.000 1.018 347 T CB 1.949 70.840 68.868 0.038 0.000 1.151 347 T HN 0.528 nan 8.240 nan 0.000 0.529 348 G N 0.437 109.237 108.800 -0.000 0.000 2.506 348 G HA2 0.635 4.596 3.960 0.002 0.000 0.292 348 G HA3 0.635 4.596 3.960 0.002 0.000 0.292 348 G C -3.167 171.690 174.900 -0.072 0.000 1.425 348 G CA -1.131 43.954 45.100 -0.024 0.000 0.788 348 G HN 0.784 nan 8.290 nan 0.000 0.490 349 P HA 0.264 nan 4.420 nan 0.000 0.271 349 P C -1.015 176.036 177.300 -0.416 0.000 1.218 349 P CA -0.457 62.417 63.100 -0.377 0.000 0.780 349 P CB 1.059 32.340 31.700 -0.698 0.000 0.901 350 N N 1.713 120.153 118.700 -0.432 0.000 2.407 350 N HA 0.196 4.937 4.740 0.002 0.000 0.277 350 N C -0.918 174.392 175.510 -0.334 0.000 0.995 350 N CA -0.528 52.378 53.050 -0.240 0.000 0.903 350 N CB 0.429 38.856 38.487 -0.100 0.000 1.218 350 N HN 0.142 nan 8.380 nan 0.000 0.487 351 F N 1.616 121.591 119.950 0.042 0.000 2.660 351 F HA 0.260 4.788 4.527 0.002 0.000 0.297 351 F C 2.032 177.863 175.800 0.051 0.000 1.132 351 F CA -0.335 57.698 58.000 0.055 0.000 1.372 351 F CB 0.228 39.299 39.000 0.117 0.000 1.003 351 F HN 0.419 nan 8.300 nan 0.000 0.524 352 S N -0.445 115.275 115.700 0.034 0.000 2.387 352 S HA -0.242 4.229 4.470 0.002 0.000 0.230 352 S C 1.360 175.832 174.600 -0.214 0.000 1.035 352 S CA 1.587 59.715 58.200 -0.120 0.000 1.014 352 S CB -0.413 62.579 63.200 -0.347 0.000 0.836 352 S HN 0.576 nan 8.310 nan 0.000 0.466 353 H N -0.535 118.594 119.070 0.097 0.000 2.524 353 H HA 0.338 4.896 4.556 0.002 0.000 0.280 353 H C -0.009 175.312 175.328 -0.012 0.000 1.018 353 H CA -0.575 55.501 56.048 0.046 0.000 1.165 353 H CB 0.067 29.838 29.762 0.014 0.000 1.411 353 H HN 0.165 nan 8.280 nan 0.000 0.569 354 L N 1.371 122.590 121.223 -0.006 0.000 2.456 354 L HA 0.229 4.570 4.340 0.002 0.000 0.272 354 L C 0.947 177.565 176.870 -0.419 0.000 1.189 354 L CA 0.031 54.703 54.840 -0.281 0.000 0.846 354 L CB 0.643 42.404 42.059 -0.496 0.000 1.111 354 L HN 0.196 nan 8.230 nan 0.000 0.475 355 G N 4.788 113.405 108.800 -0.306 0.000 2.639 355 G HA2 0.300 4.261 3.960 0.002 0.000 0.312 355 G HA3 0.300 4.261 3.960 0.002 0.000 0.312 355 G C -0.635 174.142 174.900 -0.206 0.000 0.911 355 G CA -0.379 44.619 45.100 -0.169 0.000 1.410 355 G HN 0.411 nan 8.290 nan 0.000 0.469 356 F N 1.671 121.648 119.950 0.046 0.000 2.427 356 F HA 0.448 4.976 4.527 0.002 0.000 0.352 356 F C 1.309 177.129 175.800 0.033 0.000 1.100 356 F CA -0.399 57.625 58.000 0.041 0.000 1.191 356 F CB 1.354 40.377 39.000 0.038 0.000 1.128 356 F HN 0.453 nan 8.300 nan 0.000 0.533 357 G N 1.058 109.997 108.800 0.232 0.000 2.569 357 G HA2 0.378 4.339 3.960 0.002 0.000 0.249 357 G HA3 0.378 4.339 3.960 0.002 0.000 0.249 357 G C 0.786 175.760 174.900 0.123 0.000 1.216 357 G CA -0.142 45.034 45.100 0.127 0.000 0.845 357 G HN 0.920 nan 8.290 nan 0.000 0.568 358 A N 0.577 123.391 122.820 -0.010 0.000 1.940 358 A HA -0.087 4.234 4.320 0.002 0.000 0.219 358 A C 1.655 179.240 177.584 0.001 0.000 1.176 358 A CA 1.383 53.361 52.037 -0.098 0.000 0.631 358 A CB -0.338 18.431 19.000 -0.385 0.000 0.814 358 A HN 0.650 nan 8.150 nan 0.000 0.446 359 H N -0.686 118.475 119.070 0.152 0.000 2.505 359 H HA 0.141 4.698 4.556 0.002 0.000 0.286 359 H C 0.446 175.838 175.328 0.108 0.000 1.072 359 H CA -0.093 56.005 56.048 0.083 0.000 1.141 359 H CB -0.043 29.740 29.762 0.035 0.000 1.550 359 H HN 0.411 nan 8.280 nan 0.000 0.547 360 D N 0.423 121.025 120.400 0.336 0.000 2.172 360 D HA -0.176 4.465 4.640 0.002 0.000 0.196 360 D C 1.647 178.155 176.300 0.346 0.000 0.999 360 D CA 1.500 55.691 54.000 0.319 0.000 0.856 360 D CB -0.132 40.869 40.800 0.335 0.000 0.934 360 D HN 0.771 nan 8.370 nan 0.000 0.453 361 H N -2.574 116.610 119.070 0.190 0.000 2.549 361 H HA 0.303 4.860 4.556 0.002 0.000 0.279 361 H C -0.404 175.101 175.328 0.295 0.000 1.018 361 H CA -0.399 55.806 56.048 0.262 0.000 1.175 361 H CB 0.310 30.029 29.762 -0.070 0.000 1.485 361 H HN -0.198 nan 8.280 nan 0.000 0.543 362 D N 1.115 121.367 120.400 -0.246 0.000 2.432 362 D HA 0.086 4.728 4.640 0.002 0.000 0.265 362 D C 0.462 176.752 176.300 -0.016 0.000 1.160 362 D CA -0.624 53.266 54.000 -0.184 0.000 0.911 362 D CB 0.791 41.383 40.800 -0.347 0.000 1.052 362 D HN 0.183 nan 8.370 nan 0.000 0.508 363 L N 2.668 123.932 121.223 0.069 0.000 2.450 363 L HA -0.056 4.285 4.340 0.002 0.000 0.224 363 L C 1.962 178.916 176.870 0.141 0.000 1.149 363 L CA 0.667 55.554 54.840 0.077 0.000 0.816 363 L CB -0.366 41.756 42.059 0.105 0.000 0.932 363 L HN 0.437 nan 8.230 nan 0.000 0.449 364 L N -1.485 119.799 121.223 0.102 0.000 2.395 364 L HA -0.032 4.309 4.340 0.002 0.000 0.218 364 L C 1.696 178.588 176.870 0.036 0.000 1.130 364 L CA 1.507 56.403 54.840 0.093 0.000 0.826 364 L CB -0.110 41.980 42.059 0.052 0.000 0.941 364 L HN 0.220 nan 8.230 nan 0.000 0.451 365 L N -1.484 119.720 121.223 -0.032 0.000 3.128 365 L HA 0.176 4.517 4.340 0.002 0.000 0.277 365 L C 1.282 178.145 176.870 -0.011 0.000 1.171 365 L CA 0.044 54.830 54.840 -0.090 0.000 1.008 365 L CB -0.126 41.701 42.059 -0.386 0.000 1.442 365 L HN 0.221 nan 8.230 nan 0.000 0.584 366 N N 0.678 119.406 118.700 0.047 0.000 2.521 366 N HA -0.085 4.656 4.740 0.002 0.000 0.188 366 N C 0.228 175.816 175.510 0.130 0.000 1.146 366 N CA 0.252 53.367 53.050 0.108 0.000 0.893 366 N CB 0.018 38.578 38.487 0.121 0.000 0.975 366 N HN 0.256 nan 8.380 nan 0.000 0.451 372 L N 1.795 123.048 121.223 0.050 0.000 2.312 372 L HA 0.549 4.890 4.340 0.002 0.000 0.281 372 L C -1.823 175.085 176.870 0.063 0.000 1.070 372 L CA -2.117 52.756 54.840 0.054 0.000 0.805 372 L CB 0.799 42.875 42.059 0.029 0.000 1.174 372 L HN 0.243 nan 8.230 nan 0.000 0.434 373 P HA 0.153 nan 4.420 nan 0.000 0.267 373 P C -0.348 176.938 177.300 -0.024 0.000 1.200 373 P CA 0.033 63.168 63.100 0.058 0.000 0.772 373 P CB 0.481 32.225 31.700 0.074 0.000 0.855 374 I N 1.518 122.053 120.570 -0.058 0.000 2.428 374 I HA 0.578 4.749 4.170 0.002 0.000 0.289 374 I C 1.014 177.051 176.117 -0.134 0.000 1.019 374 I CA 0.731 61.987 61.300 -0.073 0.000 1.351 374 I CB 0.574 38.543 38.000 -0.052 0.000 1.412 374 I HN 0.575 nan 8.210 nan 0.000 0.513 375 G N 4.504 113.234 108.800 -0.116 0.000 2.339 375 G HA2 -0.022 3.939 3.960 0.002 0.000 0.381 375 G HA3 -0.022 3.939 3.960 0.002 0.000 0.381 375 G C -1.300 173.530 174.900 -0.116 0.000 1.400 375 G CA -1.022 43.989 45.100 -0.148 0.000 1.002 375 G HN 0.552 nan 8.290 nan 0.000 0.633 376 E N 0.698 120.824 120.200 -0.122 0.000 2.328 376 E HA 0.260 4.611 4.350 0.002 0.000 0.265 376 E C 0.557 177.121 176.600 -0.061 0.000 1.057 376 E CA 0.111 56.462 56.400 -0.082 0.000 0.916 376 E CB 0.637 30.282 29.700 -0.092 0.000 0.993 376 E HN 0.376 nan 8.360 nan 0.000 0.446 377 R N 3.379 123.866 120.500 -0.021 0.000 2.389 377 R HA 0.397 4.738 4.340 0.002 0.000 0.295 377 R C 0.179 176.513 176.300 0.057 0.000 1.075 377 R CA 0.081 56.188 56.100 0.012 0.000 1.005 377 R CB 0.185 30.494 30.300 0.016 0.000 0.987 377 R HN 0.534 nan 8.270 nan 0.000 0.452 378 I N -1.151 119.476 120.570 0.095 0.000 3.004 378 I HA 0.483 4.654 4.170 0.002 0.000 0.305 378 I C -1.036 175.200 176.117 0.198 0.000 1.312 378 I CA -1.262 60.139 61.300 0.168 0.000 0.992 378 I CB 1.909 40.068 38.000 0.265 0.000 1.282 378 I HN 0.370 nan 8.210 nan 0.000 0.449 379 I N 3.545 124.247 120.570 0.220 0.000 2.412 379 I HA 0.491 4.663 4.170 0.002 0.000 0.296 379 I C -0.669 175.641 176.117 0.323 0.000 0.987 379 I CA -1.018 60.423 61.300 0.235 0.000 1.180 379 I CB 2.001 40.096 38.000 0.159 0.000 1.340 379 I HN 0.299 nan 8.210 nan 0.000 0.455 380 V N 5.980 126.128 119.914 0.389 0.000 2.326 380 V HA 0.777 4.898 4.120 0.002 0.000 0.281 380 V C 0.055 176.437 176.094 0.480 0.000 1.015 380 V CA -0.330 62.261 62.300 0.483 0.000 0.823 380 V CB 0.873 33.029 31.823 0.556 0.000 1.009 380 V HN 0.839 nan 8.190 nan 0.000 0.436 381 A N 3.490 126.455 122.820 0.242 0.000 2.527 381 A HA 1.092 5.413 4.320 0.002 0.000 0.293 381 A C 0.029 177.438 177.584 -0.292 0.000 1.117 381 A CA -0.112 51.839 52.037 -0.144 0.000 0.723 381 A CB 2.270 21.234 19.000 -0.060 0.000 1.313 381 A HN 1.440 nan 8.150 nan 0.000 0.411 382 G N -0.407 107.954 108.800 -0.732 0.000 2.321 382 G HA2 0.524 4.485 3.960 0.002 0.000 0.296 382 G HA3 0.524 4.485 3.960 0.002 0.000 0.296 382 G C -1.578 173.081 174.900 -0.402 0.000 1.287 382 G CA -0.742 44.136 45.100 -0.370 0.000 0.846 382 G HN 0.745 nan 8.290 nan 0.000 0.508 383 R N -1.182 119.175 120.500 -0.238 0.000 2.807 383 R HA 0.698 5.040 4.340 0.002 0.000 0.276 383 R C -1.189 175.043 176.300 -0.113 0.000 0.979 383 R CA -0.684 55.199 56.100 -0.362 0.000 0.928 383 R CB 2.426 32.343 30.300 -0.639 0.000 1.191 383 R HN 0.383 nan 8.270 nan 0.000 0.471 384 V N 4.289 124.157 119.914 -0.076 0.000 2.357 384 V HA 0.388 4.509 4.120 0.002 0.000 0.284 384 V C -0.012 176.047 176.094 -0.058 0.000 1.018 384 V CA -0.589 61.698 62.300 -0.021 0.000 0.841 384 V CB 1.168 33.023 31.823 0.053 0.000 0.991 384 V HN 0.574 nan 8.190 nan 0.000 0.437 385 V N 1.458 121.340 119.914 -0.053 0.000 3.126 385 V HA 0.864 4.986 4.120 0.002 0.000 0.314 385 V C -0.587 175.511 176.094 0.007 0.000 1.138 385 V CA -0.780 61.503 62.300 -0.029 0.000 1.034 385 V CB 2.268 34.062 31.823 -0.049 0.000 1.075 385 V HN 0.772 nan 8.190 nan 0.000 0.442 386 D N 0.282 120.707 120.400 0.041 0.000 2.549 386 D HA 0.286 4.927 4.640 0.002 0.000 0.270 386 D C 0.753 177.061 176.300 0.012 0.000 1.181 386 D CA -0.387 53.655 54.000 0.071 0.000 1.070 386 D CB 1.191 42.085 40.800 0.156 0.000 1.154 386 D HN 0.606 nan 8.370 nan 0.000 0.602 387 Q N -1.366 118.405 119.800 -0.048 0.000 2.224 387 Q HA -0.132 4.209 4.340 0.002 0.000 0.203 387 Q C 1.253 177.093 176.000 -0.266 0.000 0.970 387 Q CA 1.187 56.864 55.803 -0.209 0.000 0.865 387 Q CB -0.280 28.270 28.738 -0.313 0.000 0.922 387 Q HN 0.522 nan 8.270 nan 0.000 0.445 388 Y N -0.819 119.474 120.300 -0.013 0.000 2.561 388 Y HA 0.073 4.625 4.550 0.002 0.000 0.291 388 Y C 1.663 177.551 175.900 -0.019 0.000 1.141 388 Y CA 0.768 58.858 58.100 -0.017 0.000 1.303 388 Y CB 0.290 38.742 38.460 -0.013 0.000 1.015 388 Y HN 0.215 nan 8.280 nan 0.000 0.547 389 G N 0.430 109.281 108.800 0.083 0.000 2.157 389 G HA2 -0.305 3.656 3.960 0.002 0.000 0.239 389 G HA3 -0.305 3.656 3.960 0.002 0.000 0.239 389 G C 0.240 175.166 174.900 0.043 0.000 0.982 389 G CA 0.065 45.189 45.100 0.040 0.000 0.650 389 G HN 0.374 nan 8.290 nan 0.000 0.527 390 K N 1.077 121.522 120.400 0.074 0.000 2.205 390 K HA 0.567 4.888 4.320 0.002 0.000 0.279 390 K C -2.366 174.251 176.600 0.028 0.000 1.027 390 K CA -1.811 54.506 56.287 0.050 0.000 0.932 390 K CB 1.246 33.785 32.500 0.065 0.000 1.032 390 K HN 0.036 nan 8.250 nan 0.000 0.466 391 P HA 0.004 nan 4.420 nan 0.000 0.272 391 P C -1.204 176.103 177.300 0.013 0.000 1.223 391 P CA -0.502 62.586 63.100 -0.020 0.000 0.784 391 P CB 0.798 32.483 31.700 -0.025 0.000 0.923 392 V N 4.051 123.972 119.914 0.012 0.000 2.284 392 V HA 0.292 4.413 4.120 0.002 0.000 0.274 392 V C -1.995 174.124 176.094 0.042 0.000 1.023 392 V CA -1.732 60.594 62.300 0.044 0.000 0.808 392 V CB 0.958 32.818 31.823 0.061 0.000 1.035 392 V HN 0.568 nan 8.190 nan 0.000 0.445 393 P HA 0.292 nan 4.420 nan 0.000 0.279 393 P C -0.168 177.166 177.300 0.057 0.000 1.252 393 P CA -0.349 62.779 63.100 0.046 0.000 0.811 393 P CB 0.529 32.253 31.700 0.040 0.000 1.035 394 N N -2.365 116.368 118.700 0.055 0.000 2.714 394 N HA -0.151 4.590 4.740 0.002 0.000 0.252 394 N C -0.321 175.253 175.510 0.106 0.000 1.014 394 N CA 0.877 53.967 53.050 0.066 0.000 0.735 394 N CB -1.701 36.815 38.487 0.048 0.000 0.924 394 N HN 0.447 nan 8.380 nan 0.000 0.540 395 T N 0.127 114.746 114.554 0.108 0.000 2.918 395 T HA 0.587 4.938 4.350 0.002 0.000 0.286 395 T C -0.526 174.261 174.700 0.144 0.000 1.026 395 T CA -0.738 61.451 62.100 0.149 0.000 1.031 395 T CB 1.149 70.090 68.868 0.122 0.000 1.046 395 T HN 0.220 nan 8.240 nan 0.000 0.479 396 L N 4.921 126.252 121.223 0.181 0.000 2.276 396 L HA 0.650 4.991 4.340 0.002 0.000 0.286 396 L C -1.110 175.807 176.870 0.078 0.000 1.061 396 L CA -0.040 54.861 54.840 0.102 0.000 0.807 396 L CB 0.775 42.814 42.059 -0.034 0.000 1.177 396 L HN 0.365 nan 8.230 nan 0.000 0.429 397 V N 5.119 125.082 119.914 0.082 0.000 2.444 397 V HA 0.509 4.630 4.120 0.002 0.000 0.294 397 V C -0.423 175.772 176.094 0.168 0.000 1.022 397 V CA -0.644 61.730 62.300 0.124 0.000 0.850 397 V CB 1.582 33.467 31.823 0.104 0.000 0.992 397 V HN 0.791 nan 8.190 nan 0.000 0.426 398 E N 4.665 124.908 120.200 0.072 0.000 2.227 398 E HA 0.853 5.204 4.350 0.002 0.000 0.268 398 E C -0.735 175.727 176.600 -0.229 0.000 0.907 398 E CA -0.810 55.599 56.400 0.015 0.000 0.786 398 E CB 2.447 32.186 29.700 0.066 0.000 1.191 398 E HN 0.735 nan 8.360 nan 0.000 0.411 399 M N 0.153 119.533 119.600 -0.367 0.000 2.575 399 M HA 0.778 5.259 4.480 0.002 0.000 0.284 399 M C -1.882 174.355 176.300 -0.105 0.000 1.253 399 M CA -0.698 54.224 55.300 -0.630 0.000 0.861 399 M CB 1.366 33.056 32.600 -1.517 0.000 1.733 399 M HN 0.597 nan 8.290 nan 0.000 0.462 400 W N 0.306 121.426 121.300 -0.300 0.000 3.137 400 W HA 0.843 5.505 4.660 0.003 0.000 0.324 400 W C -1.873 174.620 176.519 -0.042 0.000 1.253 400 W CA -0.458 56.798 57.345 -0.147 0.000 1.183 400 W CB 0.879 30.283 29.460 -0.093 0.000 1.424 400 W HN 1.183 nan 8.180 nan 0.000 0.566 401 Q N 1.333 121.183 119.800 0.085 0.000 2.804 401 Q HA 0.759 5.100 4.340 0.002 0.000 0.302 401 Q C -1.505 174.319 176.000 -0.294 0.000 0.885 401 Q CA -1.204 54.525 55.803 -0.123 0.000 0.759 401 Q CB 1.369 30.015 28.738 -0.153 0.000 1.465 401 Q HN 0.976 nan 8.270 nan 0.000 0.432 402 A N 0.902 123.291 122.820 -0.719 0.000 2.248 402 A HA 0.665 4.986 4.320 0.002 0.000 0.316 402 A C -0.291 177.151 177.584 -0.237 0.000 1.101 402 A CA -0.147 51.445 52.037 -0.742 0.000 0.875 402 A CB 0.222 18.615 19.000 -1.010 0.000 1.207 402 A HN 0.812 nan 8.150 nan 0.000 0.504 403 N N -0.437 118.170 118.700 -0.156 0.000 2.374 403 N HA 0.365 5.106 4.740 0.002 0.000 0.284 403 N C 0.982 176.313 175.510 -0.299 0.000 1.280 403 N CA 0.245 53.098 53.050 -0.329 0.000 0.963 403 N CB -0.136 38.229 38.487 -0.203 0.000 1.141 403 N HN 0.637 nan 8.380 nan 0.000 0.565 404 A N -1.418 121.199 122.820 -0.338 0.000 2.024 404 A HA 0.002 4.323 4.320 0.002 0.000 0.220 404 A C 1.815 179.333 177.584 -0.111 0.000 1.164 404 A CA 1.804 53.701 52.037 -0.233 0.000 0.643 404 A CB -1.495 17.367 19.000 -0.230 0.000 0.806 404 A HN 0.821 nan 8.150 nan 0.000 0.451 405 G N -2.581 106.189 108.800 -0.050 0.000 3.088 405 G HA2 0.390 4.351 3.960 0.002 0.000 0.217 405 G HA3 0.390 4.351 3.960 0.002 0.000 0.217 405 G C 1.062 176.080 174.900 0.197 0.000 1.159 405 G CA 0.477 45.610 45.100 0.055 0.000 0.760 405 G HN 1.615 nan 8.290 nan 0.000 0.550 406 G N -0.362 108.518 108.800 0.133 0.000 2.132 406 G HA2 -0.246 3.715 3.960 0.002 0.000 0.234 406 G HA3 -0.246 3.715 3.960 0.002 0.000 0.234 406 G C 0.297 175.443 174.900 0.409 0.000 0.989 406 G CA 0.224 45.478 45.100 0.257 0.000 0.676 406 G HN 0.689 nan 8.290 nan 0.000 0.522 407 R N -0.033 120.609 120.500 0.237 0.000 2.265 407 R HA 0.673 5.014 4.340 0.002 0.000 0.319 407 R C -0.429 175.939 176.300 0.114 0.000 1.006 407 R CA -0.825 55.446 56.100 0.285 0.000 0.880 407 R CB 0.196 30.605 30.300 0.183 0.000 1.077 407 R HN 0.169 nan 8.270 nan 0.000 0.454 408 Y N 2.283 122.677 120.300 0.158 0.000 2.320 408 Y HA 0.351 4.902 4.550 0.002 0.000 0.324 408 Y C 0.868 176.825 175.900 0.095 0.000 1.190 408 Y CA -0.410 57.741 58.100 0.085 0.000 1.215 408 Y CB 1.325 39.794 38.460 0.014 0.000 1.221 408 Y HN 0.400 nan 8.280 nan 0.000 0.486 409 R N 3.460 124.088 120.500 0.212 0.000 3.657 409 R HA 0.119 4.460 4.340 0.002 0.000 0.220 409 R C -1.263 175.109 176.300 0.119 0.000 1.548 409 R CA 0.045 56.198 56.100 0.089 0.000 1.465 409 R CB -0.551 29.702 30.300 -0.080 0.000 1.330 409 R HN 0.644 nan 8.270 nan 0.000 0.707 410 H N 1.375 120.489 119.070 0.074 0.000 2.894 410 H HA 0.159 4.716 4.556 0.002 0.000 0.367 410 H C 0.068 175.419 175.328 0.039 0.000 1.144 410 H CA -0.607 55.458 56.048 0.028 0.000 1.180 410 H CB 1.561 31.317 29.762 -0.010 0.000 1.758 410 H HN 0.261 nan 8.280 nan 0.000 0.541 411 K N 2.373 122.899 120.400 0.211 0.000 2.059 411 K HA -0.200 4.121 4.320 0.002 0.000 0.212 411 K C 1.110 177.854 176.600 0.239 0.000 1.050 411 K CA 2.105 58.504 56.287 0.187 0.000 0.927 411 K CB -0.041 32.526 32.500 0.112 0.000 0.714 411 K HN 0.543 nan 8.250 nan 0.000 0.447 412 N N 0.906 119.821 118.700 0.358 0.000 2.571 412 N HA -0.092 4.649 4.740 0.002 0.000 0.189 412 N C -0.159 175.397 175.510 0.076 0.000 1.154 412 N CA 0.022 53.139 53.050 0.113 0.000 0.907 412 N CB 0.034 38.492 38.487 -0.048 0.000 0.977 412 N HN 0.156 nan 8.380 nan 0.000 0.449 413 D N 0.729 121.214 120.400 0.142 0.000 2.380 413 D HA 0.125 4.766 4.640 0.002 0.000 0.230 413 D C 0.244 176.678 176.300 0.222 0.000 1.154 413 D CA -0.352 53.776 54.000 0.213 0.000 0.859 413 D CB 0.505 41.471 40.800 0.278 0.000 1.045 413 D HN -0.126 nan 8.370 nan 0.000 0.495 414 R N 3.119 123.746 120.500 0.212 0.000 2.466 414 R HA 0.048 4.389 4.340 0.002 0.000 0.279 414 R C -0.168 176.247 176.300 0.192 0.000 0.976 414 R CA -0.533 55.664 56.100 0.162 0.000 1.081 414 R CB -0.844 29.524 30.300 0.112 0.000 1.215 414 R HN 0.461 nan 8.270 nan 0.000 0.546 415 Y N 2.395 122.763 120.300 0.113 0.000 2.497 415 Y HA -0.059 4.492 4.550 0.002 0.000 0.334 415 Y C 1.674 177.609 175.900 0.059 0.000 1.199 415 Y CA -0.574 57.552 58.100 0.043 0.000 1.425 415 Y CB 0.810 39.282 38.460 0.020 0.000 1.291 415 Y HN 0.061 nan 8.280 nan 0.000 0.562 416 L N 3.503 124.457 121.223 -0.449 0.000 2.456 416 L HA 0.236 4.577 4.340 0.002 0.000 0.224 416 L C 0.683 177.254 176.870 -0.499 0.000 1.148 416 L CA 0.803 55.410 54.840 -0.387 0.000 0.825 416 L CB -0.999 40.935 42.059 -0.207 0.000 0.937 416 L HN 0.656 nan 8.230 nan 0.000 0.450 417 A N 2.447 124.728 122.820 -0.899 0.000 2.440 417 A HA 0.466 4.787 4.320 0.002 0.000 0.251 417 A C -2.119 175.356 177.584 -0.181 0.000 1.089 417 A CA -1.117 50.666 52.037 -0.423 0.000 0.779 417 A CB -0.512 18.311 19.000 -0.294 0.000 1.022 417 A HN 0.274 nan 8.150 nan 0.000 0.492 418 P HA 0.200 nan 4.420 nan 0.000 0.274 418 P C -0.318 176.982 177.300 0.000 0.000 1.231 418 P CA -0.155 62.924 63.100 -0.035 0.000 0.790 418 P CB 0.623 32.308 31.700 -0.026 0.000 0.951 419 L N 1.652 122.889 121.223 0.023 0.000 2.452 419 L HA 0.157 4.498 4.340 0.002 0.000 0.267 419 L C 0.988 177.880 176.870 0.037 0.000 1.188 419 L CA 0.239 55.102 54.840 0.039 0.000 0.821 419 L CB 0.103 42.190 42.059 0.046 0.000 1.102 419 L HN 0.409 nan 8.230 nan 0.000 0.470 420 D N 3.168 123.597 120.400 0.048 0.000 2.344 420 D HA 0.226 4.867 4.640 0.002 0.000 0.239 420 D C -1.750 174.615 176.300 0.108 0.000 1.064 420 D CA -2.175 51.865 54.000 0.065 0.000 0.829 420 D CB 1.886 42.715 40.800 0.047 0.000 1.129 420 D HN 0.128 nan 8.370 nan 0.000 0.506 421 P HA -0.102 nan 4.420 nan 0.000 0.219 421 P C 0.097 177.612 177.300 0.359 0.000 1.146 421 P CA 1.006 64.240 63.100 0.222 0.000 0.808 421 P CB 0.257 32.045 31.700 0.147 0.000 0.779 422 N N -2.076 116.795 118.700 0.285 0.000 2.268 422 N HA 0.152 4.893 4.740 0.002 0.000 0.204 422 N C -0.514 175.245 175.510 0.415 0.000 1.124 422 N CA -0.198 53.063 53.050 0.351 0.000 0.838 422 N CB -0.083 38.527 38.487 0.206 0.000 0.994 422 N HN 0.083 nan 8.380 nan 0.000 0.489 423 F N -0.712 119.239 119.950 0.001 0.000 2.547 423 F HA 0.584 5.113 4.527 0.002 0.000 0.316 423 F C 0.874 176.197 175.800 -0.795 0.000 1.121 423 F CA -0.942 56.916 58.000 -0.236 0.000 0.911 423 F CB 1.452 40.367 39.000 -0.142 0.000 1.179 423 F HN -0.099 nan 8.300 nan 0.000 0.443 424 G N 1.738 109.711 108.800 -1.377 0.000 2.729 424 G HA2 0.387 4.348 3.960 0.002 0.000 0.211 424 G HA3 0.387 4.348 3.960 0.002 0.000 0.211 424 G C 0.890 175.230 174.900 -0.934 0.000 1.182 424 G CA 0.231 44.627 45.100 -1.174 0.000 0.851 424 G HN 1.736 nan 8.290 nan 0.000 0.607 425 G N -1.376 106.741 108.800 -1.138 0.000 2.135 425 G HA2 0.009 3.970 3.960 0.002 0.000 0.183 425 G HA3 0.009 3.970 3.960 0.002 0.000 0.183 425 G C -0.260 174.511 174.900 -0.215 0.000 1.004 425 G CA -0.004 44.717 45.100 -0.630 0.000 0.677 425 G HN 1.097 nan 8.290 nan 0.000 0.512 426 V N -0.540 119.257 119.914 -0.195 0.000 2.789 426 V HA 0.981 5.102 4.120 0.002 0.000 0.311 426 V C 0.565 176.632 176.094 -0.045 0.000 1.073 426 V CA -0.077 62.182 62.300 -0.067 0.000 0.921 426 V CB 1.902 33.699 31.823 -0.042 0.000 1.009 426 V HN 1.198 nan 8.190 nan 0.000 0.426 427 G N 3.089 111.866 108.800 -0.038 0.000 2.690 427 G HA2 0.863 4.824 3.960 0.002 0.000 0.293 427 G HA3 0.863 4.824 3.960 0.002 0.000 0.293 427 G C -1.422 173.602 174.900 0.207 0.000 1.399 427 G CA -0.989 44.174 45.100 0.104 0.000 0.890 427 G HN 0.907 nan 8.290 nan 0.000 0.485 428 R N -1.732 119.045 120.500 0.461 0.000 2.680 428 R HA 0.808 5.149 4.340 0.002 0.000 0.269 428 R C -1.401 175.041 176.300 0.236 0.000 1.026 428 R CA -0.860 55.466 56.100 0.378 0.000 0.889 428 R CB 1.500 31.966 30.300 0.276 0.000 1.241 428 R HN 0.989 nan 8.270 nan 0.000 0.463 429 C N 2.205 121.504 119.300 -0.001 0.000 3.181 429 C HA 0.600 5.061 4.460 0.002 0.000 0.362 429 C C -1.609 173.187 174.990 -0.324 0.000 1.125 429 C CA -0.728 58.082 59.018 -0.346 0.000 1.265 429 C CB 1.512 28.925 27.740 -0.545 0.000 1.632 429 C HN 0.930 nan 8.230 nan 0.000 0.525 430 L N 5.182 126.114 121.223 -0.484 0.000 2.289 430 L HA 0.665 5.007 4.340 0.002 0.000 0.285 430 L C 1.036 177.842 176.870 -0.106 0.000 1.049 430 L CA 0.582 55.280 54.840 -0.237 0.000 0.804 430 L CB 1.914 43.808 42.059 -0.275 0.000 1.195 430 L HN 0.953 nan 8.230 nan 0.000 0.428 431 T N 0.227 114.784 114.554 0.006 0.000 2.855 431 T HA 0.262 4.613 4.350 0.002 0.000 0.314 431 T C 0.027 174.745 174.700 0.031 0.000 1.077 431 T CA -0.580 61.552 62.100 0.054 0.000 1.095 431 T CB 0.509 69.431 68.868 0.091 0.000 0.987 431 T HN 0.683 nan 8.240 nan 0.000 0.546 432 D N 0.636 121.069 120.400 0.056 0.000 2.478 432 D HA 0.222 4.864 4.640 0.002 0.000 0.274 432 D C 1.341 177.679 176.300 0.063 0.000 1.234 432 D CA -0.796 53.234 54.000 0.050 0.000 1.069 432 D CB -0.140 40.696 40.800 0.061 0.000 1.113 432 D HN 0.371 nan 8.370 nan 0.000 0.571 433 S N -1.217 114.519 115.700 0.059 0.000 2.419 433 S HA -0.153 4.319 4.470 0.002 0.000 0.235 433 S C 0.790 175.432 174.600 0.071 0.000 1.019 433 S CA 1.447 59.680 58.200 0.055 0.000 0.982 433 S CB -0.394 62.833 63.200 0.045 0.000 0.789 433 S HN 0.521 nan 8.310 nan 0.000 0.490 434 D N -0.577 119.897 120.400 0.122 0.000 2.349 434 D HA 0.324 4.966 4.640 0.002 0.000 0.214 434 D C 1.146 177.443 176.300 -0.006 0.000 1.063 434 D CA 0.553 54.642 54.000 0.148 0.000 0.847 434 D CB 0.264 41.284 40.800 0.366 0.000 0.933 434 D HN 0.370 nan 8.370 nan 0.000 0.513 435 G N 0.103 108.897 108.800 -0.010 0.000 2.136 435 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 435 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 435 G C -0.245 174.551 174.900 -0.173 0.000 0.989 435 G CA -0.318 44.729 45.100 -0.089 0.000 0.682 435 G HN 0.292 nan 8.290 nan 0.000 0.522 436 Y N 0.065 120.378 120.300 0.021 0.000 2.299 436 Y HA 0.605 5.156 4.550 0.002 0.000 0.326 436 Y C 0.668 176.573 175.900 0.008 0.000 1.164 436 Y CA -0.287 57.795 58.100 -0.029 0.000 1.234 436 Y CB 0.833 39.250 38.460 -0.072 0.000 1.219 436 Y HN 0.440 nan 8.280 nan 0.000 0.497 437 Y N -0.838 119.546 120.300 0.141 0.000 2.638 437 Y HA 0.853 5.404 4.550 0.002 0.000 0.339 437 Y C -0.977 174.930 175.900 0.011 0.000 1.084 437 Y CA -1.562 56.536 58.100 -0.003 0.000 1.068 437 Y CB 1.679 40.136 38.460 -0.004 0.000 1.294 437 Y HN 0.474 nan 8.280 nan 0.000 0.480 438 S N 0.724 116.440 115.700 0.028 0.000 2.543 438 S HA 0.787 5.258 4.470 0.002 0.000 0.274 438 S C -2.003 172.531 174.600 -0.111 0.000 1.149 438 S CA -0.755 57.470 58.200 0.042 0.000 0.866 438 S CB 1.064 64.278 63.200 0.023 0.000 1.111 438 S HN 0.679 nan 8.310 nan 0.000 0.457 439 F N 0.671 120.841 119.950 0.367 0.000 2.613 439 F HA 0.736 5.264 4.527 0.002 0.000 0.314 439 F C 0.227 176.149 175.800 0.203 0.000 1.075 439 F CA -0.760 57.410 58.000 0.284 0.000 0.945 439 F CB 2.119 41.267 39.000 0.247 0.000 1.310 439 F HN 0.736 nan 8.300 nan 0.000 0.467 440 R N 1.231 121.928 120.500 0.329 0.000 2.513 440 R HA 0.704 5.045 4.340 0.002 0.000 0.301 440 R C -1.233 175.184 176.300 0.196 0.000 0.968 440 R CA 0.000 56.221 56.100 0.202 0.000 0.872 440 R CB 2.035 32.398 30.300 0.106 0.000 1.177 440 R HN 0.903 nan 8.270 nan 0.000 0.444 441 T N 3.037 117.701 114.554 0.184 0.000 2.637 441 T HA 0.506 4.857 4.350 0.002 0.000 0.303 441 T C -1.389 173.364 174.700 0.089 0.000 1.288 441 T CA -0.601 61.609 62.100 0.182 0.000 1.040 441 T CB 0.812 69.799 68.868 0.198 0.000 1.644 441 T HN 0.545 nan 8.240 nan 0.000 0.480 442 I N -0.013 120.555 120.570 -0.003 0.000 2.603 442 I HA 0.678 4.849 4.170 0.002 0.000 0.300 442 I C -0.250 175.745 176.117 -0.203 0.000 1.017 442 I CA -1.146 60.063 61.300 -0.151 0.000 1.098 442 I CB 1.597 39.403 38.000 -0.323 0.000 1.279 442 I HN 0.511 nan 8.210 nan 0.000 0.437 443 K N 5.673 125.928 120.400 -0.241 0.000 2.416 443 K HA 0.315 4.636 4.320 0.002 0.000 0.283 443 K C -2.237 174.131 176.600 -0.386 0.000 1.037 443 K CA -1.335 54.706 56.287 -0.411 0.000 0.995 443 K CB 0.520 32.710 32.500 -0.516 0.000 0.938 443 K HN 0.475 nan 8.250 nan 0.000 0.475 444 P HA 0.111 nan 4.420 nan 0.000 0.274 444 P C -0.373 176.784 177.300 -0.237 0.000 1.246 444 P CA -0.435 62.492 63.100 -0.289 0.000 0.795 444 P CB 0.926 32.465 31.700 -0.267 0.000 1.006 445 G N 0.678 109.395 108.800 -0.138 0.000 2.434 445 G HA2 0.550 4.511 3.960 0.002 0.000 0.330 445 G HA3 0.550 4.511 3.960 0.002 0.000 0.330 445 G C -2.605 172.346 174.900 0.084 0.000 1.155 445 G CA -1.633 43.450 45.100 -0.029 0.000 0.917 445 G HN 0.355 nan 8.290 nan 0.000 0.493 446 P HA 0.113 nan 4.420 nan 0.000 0.270 446 P C -1.504 176.047 177.300 0.418 0.000 1.223 446 P CA -0.002 63.277 63.100 0.297 0.000 0.785 446 P CB 0.726 32.586 31.700 0.266 0.000 0.923 447 Y N 2.572 123.025 120.300 0.256 0.000 2.406 447 Y HA 0.446 4.997 4.550 0.002 0.000 0.340 447 Y C -2.661 173.186 175.900 -0.089 0.000 0.975 447 Y CA -2.677 55.443 58.100 0.033 0.000 1.056 447 Y CB 2.225 40.755 38.460 0.117 0.000 1.210 447 Y HN 0.237 nan 8.280 nan 0.000 0.448 448 P HA 0.192 nan 4.420 nan 0.000 0.279 448 P C -1.305 175.585 177.300 -0.683 0.000 1.239 448 P CA 0.177 62.526 63.100 -1.252 0.000 0.789 448 P CB 0.816 31.323 31.700 -1.988 0.000 0.933 449 W N 1.961 122.923 121.300 -0.563 0.000 3.118 449 W HA 0.431 5.091 4.660 0.001 0.000 0.328 449 W C -1.018 175.391 176.519 -0.183 0.000 1.239 449 W CA -1.323 55.876 57.345 -0.244 0.000 1.176 449 W CB 0.526 30.016 29.460 0.050 0.000 1.433 449 W HN 0.195 nan 8.180 nan 0.000 0.562 450 R N 2.804 123.209 120.500 -0.159 0.000 2.893 450 R HA 0.091 4.432 4.340 0.002 0.000 0.243 450 R C -0.066 175.978 176.300 -0.428 0.000 1.481 450 R CA 0.112 56.047 56.100 -0.275 0.000 1.250 450 R CB -0.058 30.174 30.300 -0.113 0.000 1.213 450 R HN 0.500 nan 8.270 nan 0.000 0.609 451 N N 0.708 118.952 118.700 -0.760 0.000 2.690 451 N HA 0.139 4.880 4.740 0.002 0.000 0.187 451 N C 0.622 175.879 175.510 -0.423 0.000 1.295 451 N CA 0.315 52.912 53.050 -0.755 0.000 1.100 451 N CB 0.164 37.763 38.487 -1.479 0.000 1.336 451 N HN 0.338 nan 8.380 nan 0.000 0.458 452 G N -0.449 108.109 108.800 -0.403 0.000 2.588 452 G HA2 0.315 4.277 3.960 0.002 0.000 0.281 452 G HA3 0.315 4.277 3.960 0.002 0.000 0.281 452 G C -1.821 172.943 174.900 -0.228 0.000 1.236 452 G CA -0.746 44.220 45.100 -0.223 0.000 0.969 452 G HN 0.327 nan 8.290 nan 0.000 0.504 453 P HA -0.010 nan 4.420 nan 0.000 0.226 453 P C 0.466 177.704 177.300 -0.103 0.000 1.153 453 P CA 1.050 64.082 63.100 -0.115 0.000 0.777 453 P CB 0.360 32.022 31.700 -0.064 0.000 0.794 454 N N -0.450 118.202 118.700 -0.080 0.000 2.651 454 N HA 0.073 4.815 4.740 0.002 0.000 0.277 454 N C -1.506 174.047 175.510 0.071 0.000 1.787 454 N CA -0.185 52.878 53.050 0.021 0.000 0.818 454 N CB -0.246 38.316 38.487 0.126 0.000 1.316 454 N HN -0.280 nan 8.380 nan 0.000 0.503 455 D N 0.335 120.652 120.400 -0.138 0.000 2.225 455 D HA 0.348 4.989 4.640 0.002 0.000 0.248 455 D C -0.687 175.594 176.300 -0.031 0.000 1.096 455 D CA 0.284 54.239 54.000 -0.075 0.000 0.863 455 D CB 0.589 41.140 40.800 -0.414 0.000 1.156 455 D HN 0.225 nan 8.370 nan 0.000 0.450 456 W N 2.346 123.767 121.300 0.202 0.000 2.715 456 W HA 0.332 4.993 4.660 0.002 0.000 0.331 456 W C 0.208 176.887 176.519 0.267 0.000 1.031 456 W CA -0.916 56.570 57.345 0.234 0.000 1.237 456 W CB 1.025 30.541 29.460 0.093 0.000 1.378 456 W HN -0.098 nan 8.180 nan 0.000 0.454 457 R N 3.688 124.453 120.500 0.442 0.000 2.491 457 R HA 0.255 4.596 4.340 0.002 0.000 0.283 457 R C -2.125 174.329 176.300 0.257 0.000 1.072 457 R CA -2.117 54.082 56.100 0.165 0.000 1.048 457 R CB -0.167 30.126 30.300 -0.011 0.000 0.983 457 R HN 0.156 nan 8.270 nan 0.000 0.450 458 P HA 0.050 nan 4.420 nan 0.000 0.272 458 P C -0.667 176.849 177.300 0.360 0.000 1.230 458 P CA -0.400 62.817 63.100 0.194 0.000 0.788 458 P CB 0.444 32.189 31.700 0.076 0.000 0.949 459 A N 2.755 125.748 122.820 0.289 0.000 2.546 459 A HA 0.295 4.616 4.320 0.002 0.000 0.243 459 A C 0.572 178.418 177.584 0.437 0.000 1.063 459 A CA 0.548 52.738 52.037 0.257 0.000 0.757 459 A CB -0.838 18.190 19.000 0.046 0.000 0.991 459 A HN 0.838 nan 8.150 nan 0.000 0.503 460 H N -0.297 118.836 119.070 0.105 0.000 3.014 460 H HA 0.650 5.207 4.556 0.002 0.000 0.337 460 H C -1.931 173.264 175.328 -0.222 0.000 1.320 460 H CA -1.287 54.675 56.048 -0.143 0.000 1.128 460 H CB 0.889 30.413 29.762 -0.397 0.000 1.862 460 H HN 0.432 nan 8.280 nan 0.000 0.536 461 I N 2.343 122.679 120.570 -0.391 0.000 2.466 461 I HA 0.173 4.344 4.170 0.002 0.000 0.289 461 I C -0.037 175.793 176.117 -0.478 0.000 1.026 461 I CA -0.628 60.435 61.300 -0.395 0.000 1.078 461 I CB 1.595 39.473 38.000 -0.203 0.000 1.249 461 I HN 0.428 nan 8.210 nan 0.000 0.429 462 H N 5.939 124.597 119.070 -0.686 0.000 2.683 462 H HA 0.298 4.855 4.556 0.002 0.000 0.339 462 H C -1.083 173.705 175.328 -0.900 0.000 1.081 462 H CA 0.523 55.976 56.048 -0.991 0.000 1.432 462 H CB 0.981 29.385 29.762 -2.262 0.000 1.462 462 H HN 0.297 nan 8.280 nan 0.000 0.557 463 F N 0.009 119.650 119.950 -0.515 0.000 2.563 463 F HA 0.460 4.989 4.527 0.003 0.000 0.316 463 F C 0.525 176.312 175.800 -0.022 0.000 1.076 463 F CA -0.616 57.249 58.000 -0.225 0.000 0.921 463 F CB 2.471 41.399 39.000 -0.119 0.000 1.209 463 F HN 0.552 nan 8.300 nan 0.000 0.462 464 G N 2.956 111.893 108.800 0.228 0.000 2.707 464 G HA2 0.681 4.643 3.960 0.002 0.000 0.299 464 G HA3 0.681 4.643 3.960 0.002 0.000 0.299 464 G C -1.914 173.094 174.900 0.180 0.000 1.442 464 G CA -0.468 44.771 45.100 0.231 0.000 1.009 464 G HN 0.384 nan 8.290 nan 0.000 0.515 465 I N 1.716 122.382 120.570 0.160 0.000 2.466 465 I HA 0.291 4.462 4.170 0.002 0.000 0.289 465 I C 1.258 177.444 176.117 0.115 0.000 1.026 465 I CA -0.651 60.729 61.300 0.133 0.000 1.078 465 I CB 2.194 40.270 38.000 0.127 0.000 1.249 465 I HN 0.546 nan 8.210 nan 0.000 0.429 466 S N 3.916 119.692 115.700 0.127 0.000 2.348 466 S HA 0.383 4.854 4.470 0.002 0.000 0.219 466 S C 1.182 175.850 174.600 0.113 0.000 1.033 466 S CA 0.490 58.783 58.200 0.156 0.000 0.974 466 S CB -0.680 62.697 63.200 0.295 0.000 0.868 466 S HN 1.434 nan 8.310 nan 0.000 0.459 467 G N 1.970 110.839 108.800 0.115 0.000 2.693 467 G HA2 -0.152 3.809 3.960 0.002 0.000 0.226 467 G HA3 -0.152 3.809 3.960 0.002 0.000 0.226 467 G C -2.226 172.725 174.900 0.085 0.000 1.354 467 G CA -0.210 44.941 45.100 0.085 0.000 0.873 467 G HN 0.404 nan 8.290 nan 0.000 0.562 468 P HA 0.187 nan 4.420 nan 0.000 0.241 468 P C 0.668 178.001 177.300 0.056 0.000 1.191 468 P CA 1.676 64.840 63.100 0.107 0.000 0.771 468 P CB 0.164 31.995 31.700 0.219 0.000 0.929 469 S N -1.191 114.464 115.700 -0.075 0.000 2.643 469 S HA 0.342 4.813 4.470 0.002 0.000 0.270 469 S C 0.810 175.321 174.600 -0.149 0.000 1.166 469 S CA -0.763 57.356 58.200 -0.136 0.000 0.815 469 S CB 0.192 63.211 63.200 -0.301 0.000 1.139 469 S HN -0.023 nan 8.310 nan 0.000 0.472 470 I N -1.214 119.291 120.570 -0.108 0.000 2.830 470 I HA 0.244 4.415 4.170 0.002 0.000 0.263 470 I C 2.044 178.090 176.117 -0.119 0.000 1.230 470 I CA 1.062 62.320 61.300 -0.069 0.000 1.480 470 I CB -0.621 37.363 38.000 -0.027 0.000 1.095 470 I HN 0.668 nan 8.210 nan 0.000 0.455 471 A N 1.916 124.598 122.820 -0.230 0.000 2.014 471 A HA -0.125 4.196 4.320 0.002 0.000 0.218 471 A C 2.425 179.847 177.584 -0.271 0.000 1.163 471 A CA 2.036 53.913 52.037 -0.265 0.000 0.652 471 A CB -1.036 17.733 19.000 -0.384 0.000 0.808 471 A HN 0.641 nan 8.150 nan 0.000 0.449 472 T N -2.693 111.661 114.554 -0.333 0.000 3.057 472 T HA 0.122 4.473 4.350 0.002 0.000 0.254 472 T C 0.907 175.571 174.700 -0.059 0.000 1.094 472 T CA 0.507 62.492 62.100 -0.191 0.000 1.088 472 T CB -0.323 68.428 68.868 -0.195 0.000 0.934 472 T HN 0.277 nan 8.240 nan 0.000 0.497 473 K N 1.793 122.168 120.400 -0.041 0.000 2.524 473 K HA 0.291 4.612 4.320 0.002 0.000 0.279 473 K C -0.777 175.844 176.600 0.036 0.000 0.993 473 K CA -0.359 55.943 56.287 0.024 0.000 1.030 473 K CB -0.097 32.426 32.500 0.038 0.000 0.891 473 K HN 0.387 nan 8.250 nan 0.000 0.488 474 L N 4.887 126.153 121.223 0.072 0.000 2.434 474 L HA 0.597 4.938 4.340 0.002 0.000 0.260 474 L C -1.519 175.425 176.870 0.123 0.000 0.983 474 L CA -0.566 54.327 54.840 0.089 0.000 0.820 474 L CB 1.714 43.837 42.059 0.106 0.000 1.361 474 L HN 0.794 nan 8.230 nan 0.000 0.410 475 I N 2.889 123.535 120.570 0.127 0.000 2.509 475 I HA 0.703 4.874 4.170 0.002 0.000 0.293 475 I C -0.192 176.004 176.117 0.132 0.000 1.020 475 I CA -0.163 61.234 61.300 0.162 0.000 1.088 475 I CB 2.231 40.355 38.000 0.206 0.000 1.267 475 I HN 0.707 nan 8.210 nan 0.000 0.430 476 T N 3.981 118.603 114.554 0.113 0.000 2.648 476 T HA 0.495 4.846 4.350 0.002 0.000 0.304 476 T C -1.877 172.774 174.700 -0.082 0.000 1.312 476 T CA -0.489 61.639 62.100 0.047 0.000 1.023 476 T CB 1.728 70.650 68.868 0.089 0.000 1.612 476 T HN 0.609 nan 8.240 nan 0.000 0.487 477 Q N 0.685 120.348 119.800 -0.229 0.000 2.421 477 Q HA 0.640 4.981 4.340 0.002 0.000 0.280 477 Q C -1.453 174.070 176.000 -0.795 0.000 1.085 477 Q CA -0.801 54.669 55.803 -0.555 0.000 0.807 477 Q CB 3.072 31.349 28.738 -0.768 0.000 1.405 477 Q HN 0.637 nan 8.270 nan 0.000 0.419 478 L N 1.699 122.304 121.223 -1.030 0.000 2.307 478 L HA 0.584 4.925 4.340 0.002 0.000 0.284 478 L C -1.677 174.459 176.870 -1.223 0.000 1.023 478 L CA -0.522 53.533 54.840 -1.308 0.000 0.810 478 L CB 0.700 41.824 42.059 -1.558 0.000 1.231 478 L HN 0.624 nan 8.230 nan 0.000 0.423 479 Y N 3.192 123.152 120.300 -0.567 0.000 2.621 479 Y HA 0.548 5.099 4.550 0.002 0.000 0.334 479 Y C -0.738 174.818 175.900 -0.573 0.000 1.074 479 Y CA -0.687 57.182 58.100 -0.386 0.000 1.149 479 Y CB 1.486 39.842 38.460 -0.174 0.000 1.302 479 Y HN 0.349 nan 8.280 nan 0.000 0.501 480 F N 0.249 120.198 119.950 -0.001 0.000 2.427 480 F HA 0.276 4.804 4.527 0.002 0.000 0.346 480 F C 0.343 176.165 175.800 0.037 0.000 1.120 480 F CA -1.247 56.693 58.000 -0.099 0.000 1.033 480 F CB 1.265 40.105 39.000 -0.267 0.000 1.126 480 F HN 0.426 nan 8.300 nan 0.000 0.462 481 E N 2.015 122.365 120.200 0.249 0.000 2.652 481 E HA 0.197 4.548 4.350 0.002 0.000 0.255 481 E C 1.226 177.938 176.600 0.186 0.000 0.952 481 E CA 1.201 57.728 56.400 0.213 0.000 0.947 481 E CB 0.137 29.997 29.700 0.266 0.000 0.912 481 E HN 0.950 nan 8.360 nan 0.000 0.489 482 G N 4.133 113.003 108.800 0.116 0.000 2.205 482 G HA2 -0.305 3.656 3.960 0.002 0.000 0.261 482 G HA3 -0.305 3.656 3.960 0.002 0.000 0.261 482 G C 0.101 175.041 174.900 0.067 0.000 0.980 482 G CA 0.179 45.328 45.100 0.081 0.000 0.632 482 G HN 0.738 nan 8.290 nan 0.000 0.533 483 D N 1.602 122.054 120.400 0.086 0.000 2.451 483 D HA 0.240 4.882 4.640 0.002 0.000 0.254 483 D C 0.028 176.342 176.300 0.023 0.000 1.204 483 D CA -1.040 52.997 54.000 0.062 0.000 0.896 483 D CB 1.195 42.060 40.800 0.109 0.000 1.136 483 D HN 0.238 nan 8.370 nan 0.000 0.499 484 P HA -0.086 nan 4.420 nan 0.000 0.228 484 P C 1.538 178.827 177.300 -0.019 0.000 1.151 484 P CA 0.573 63.666 63.100 -0.011 0.000 0.770 484 P CB 0.288 31.977 31.700 -0.019 0.000 0.786 485 L N -1.241 119.976 121.223 -0.010 0.000 2.313 485 L HA -0.006 4.335 4.340 0.002 0.000 0.214 485 L C 2.565 179.409 176.870 -0.042 0.000 1.119 485 L CA 0.404 55.242 54.840 -0.002 0.000 0.809 485 L CB -0.639 41.447 42.059 0.044 0.000 0.933 485 L HN -0.150 nan 8.230 nan 0.000 0.449 486 I N 0.726 121.248 120.570 -0.079 0.000 2.087 486 I HA -0.269 3.902 4.170 0.002 0.000 0.240 486 I C -0.279 175.740 176.117 -0.165 0.000 1.054 486 I CA 1.729 62.916 61.300 -0.188 0.000 1.311 486 I CB -1.636 36.250 38.000 -0.191 0.000 1.024 486 I HN 0.243 nan 8.210 nan 0.000 0.402 487 P HA -0.136 nan 4.420 nan 0.000 0.221 487 P C 1.600 178.866 177.300 -0.057 0.000 1.145 487 P CA 1.594 64.648 63.100 -0.077 0.000 0.795 487 P CB -0.069 31.602 31.700 -0.049 0.000 0.775 488 M N -2.273 117.303 119.600 -0.040 0.000 2.514 488 M HA 0.041 4.522 4.480 0.002 0.000 0.258 488 M C 0.994 177.302 176.300 0.013 0.000 1.119 488 M CA 0.114 55.411 55.300 -0.005 0.000 1.111 488 M CB -0.363 32.249 32.600 0.021 0.000 1.390 488 M HN -0.094 nan 8.290 nan 0.000 0.475 489 C N 3.117 122.407 119.300 -0.018 0.000 2.585 489 C HA 0.182 4.643 4.460 0.002 0.000 0.406 489 C C -1.149 173.842 174.990 0.000 0.000 1.312 489 C CA -1.413 57.614 59.018 0.016 0.000 1.924 489 C CB 0.484 28.185 27.740 -0.065 0.000 2.578 489 C HN 0.242 nan 8.230 nan 0.000 0.580 490 P HA -0.026 nan 4.420 nan 0.000 0.221 490 P C 1.379 178.688 177.300 0.015 0.000 1.150 490 P CA 1.334 64.487 63.100 0.088 0.000 0.800 490 P CB 0.061 31.870 31.700 0.181 0.000 0.787 491 I N -1.289 119.220 120.570 -0.102 0.000 2.252 491 I HA -0.183 3.988 4.170 0.002 0.000 0.245 491 I C 2.153 178.159 176.117 -0.184 0.000 1.102 491 I CA 1.136 62.250 61.300 -0.311 0.000 1.385 491 I CB -0.633 37.035 38.000 -0.553 0.000 1.064 491 I HN -0.188 nan 8.210 nan 0.000 0.414 492 V N 1.037 120.828 119.914 -0.203 0.000 2.255 492 V HA -0.320 3.801 4.120 0.002 0.000 0.247 492 V C 2.206 178.215 176.094 -0.142 0.000 1.051 492 V CA 1.926 64.087 62.300 -0.232 0.000 1.018 492 V CB -0.737 30.851 31.823 -0.392 0.000 0.641 492 V HN 0.395 nan 8.190 nan 0.000 0.445 493 K N 1.055 121.393 120.400 -0.103 0.000 2.520 493 K HA -0.126 4.196 4.320 0.002 0.000 0.197 493 K C 2.119 178.701 176.600 -0.030 0.000 1.043 493 K CA 1.315 57.566 56.287 -0.060 0.000 0.944 493 K CB -0.336 32.145 32.500 -0.032 0.000 0.770 493 K HN 0.689 nan 8.250 nan 0.000 0.480 494 S N 0.672 116.359 115.700 -0.021 0.000 2.474 494 S HA -0.070 4.401 4.470 0.002 0.000 0.235 494 S C 0.865 175.461 174.600 -0.008 0.000 0.997 494 S CA 0.398 58.612 58.200 0.024 0.000 0.949 494 S CB -0.352 62.887 63.200 0.066 0.000 0.766 494 S HN 0.161 nan 8.310 nan 0.000 0.517 495 I N 1.921 122.456 120.570 -0.058 0.000 2.312 495 I HA 0.313 4.484 4.170 0.002 0.000 0.291 495 I C 1.424 177.471 176.117 -0.116 0.000 1.031 495 I CA -0.348 60.884 61.300 -0.114 0.000 1.293 495 I CB 1.247 39.138 38.000 -0.181 0.000 1.403 495 I HN 0.209 nan 8.210 nan 0.000 0.484 496 A N 5.553 128.315 122.820 -0.098 0.000 1.898 496 A HA -0.163 4.158 4.320 0.002 0.000 0.216 496 A C 1.127 178.655 177.584 -0.094 0.000 1.181 496 A CA 1.055 53.050 52.037 -0.069 0.000 0.620 496 A CB -0.400 18.584 19.000 -0.027 0.000 0.819 496 A HN 0.813 nan 8.150 nan 0.000 0.442 497 N N -0.308 118.293 118.700 -0.165 0.000 2.434 497 N HA 0.296 5.037 4.740 0.002 0.000 0.272 497 N C -2.206 173.179 175.510 -0.208 0.000 1.040 497 N CA -1.776 51.177 53.050 -0.162 0.000 0.956 497 N CB 1.500 39.900 38.487 -0.147 0.000 1.108 497 N HN -0.110 nan 8.380 nan 0.000 0.481 498 P HA -0.106 nan 4.420 nan 0.000 0.220 498 P C 0.177 177.419 177.300 -0.096 0.000 1.148 498 P CA 1.162 64.204 63.100 -0.098 0.000 0.803 498 P CB 0.284 31.955 31.700 -0.048 0.000 0.782 499 E N -0.306 119.850 120.200 -0.074 0.000 2.106 499 E HA -0.096 4.255 4.350 0.002 0.000 0.192 499 E C 2.142 178.689 176.600 -0.089 0.000 0.984 499 E CA 1.248 57.658 56.400 0.017 0.000 0.806 499 E CB -0.687 29.132 29.700 0.198 0.000 0.750 499 E HN 0.147 nan 8.360 nan 0.000 0.458 500 A N 0.629 123.133 122.820 -0.528 0.000 1.930 500 A HA -0.127 4.195 4.320 0.002 0.000 0.217 500 A C 2.425 179.790 177.584 -0.365 0.000 1.175 500 A CA 1.024 52.522 52.037 -0.898 0.000 0.627 500 A CB -0.546 17.447 19.000 -1.678 0.000 0.815 500 A HN 0.134 nan 8.150 nan 0.000 0.443 501 V N 0.100 119.857 119.914 -0.262 0.000 2.407 501 V HA -0.268 3.853 4.120 0.002 0.000 0.248 501 V C 2.646 178.709 176.094 -0.051 0.000 1.055 501 V CA 1.954 64.168 62.300 -0.143 0.000 1.049 501 V CB -0.771 30.968 31.823 -0.139 0.000 0.662 501 V HN 0.541 nan 8.190 nan 0.000 0.455 502 Q N -0.299 119.480 119.800 -0.034 0.000 2.170 502 Q HA -0.242 4.099 4.340 0.002 0.000 0.203 502 Q C 2.269 178.303 176.000 0.057 0.000 0.976 502 Q CA 1.443 57.259 55.803 0.021 0.000 0.858 502 Q CB -0.330 28.426 28.738 0.030 0.000 0.907 502 Q HN 0.679 nan 8.270 nan 0.000 0.433 503 Q N -0.110 119.724 119.800 0.057 0.000 2.291 503 Q HA -0.054 4.287 4.340 0.002 0.000 0.206 503 Q C 1.649 177.720 176.000 0.120 0.000 0.976 503 Q CA 0.624 56.476 55.803 0.082 0.000 0.875 503 Q CB 0.142 28.952 28.738 0.120 0.000 0.927 503 Q HN 0.370 nan 8.270 nan 0.000 0.450 504 L N 0.323 121.634 121.223 0.147 0.000 2.592 504 L HA 0.186 4.527 4.340 0.002 0.000 0.227 504 L C 0.303 177.295 176.870 0.203 0.000 1.127 504 L CA -0.115 54.868 54.840 0.238 0.000 0.884 504 L CB 0.328 42.513 42.059 0.210 0.000 1.065 504 L HN 0.083 nan 8.230 nan 0.000 0.457 505 I N 0.886 121.560 120.570 0.172 0.000 2.304 505 I HA 0.258 4.430 4.170 0.002 0.000 0.291 505 I C 0.650 176.847 176.117 0.132 0.000 1.018 505 I CA -0.359 61.006 61.300 0.108 0.000 1.260 505 I CB 1.374 39.431 38.000 0.095 0.000 1.390 505 I HN -0.044 nan 8.210 nan 0.000 0.475 506 A N 7.881 130.712 122.820 0.018 0.000 2.450 506 A HA 0.384 4.706 4.320 0.002 0.000 0.255 506 A C -0.089 177.652 177.584 0.261 0.000 1.096 506 A CA -0.426 51.681 52.037 0.118 0.000 0.778 506 A CB 0.206 19.077 19.000 -0.214 0.000 1.031 506 A HN 0.545 nan 8.150 nan 0.000 0.494 507 K N 2.175 122.732 120.400 0.261 0.000 2.156 507 K HA 0.326 4.647 4.320 0.002 0.000 0.271 507 K C -0.458 176.194 176.600 0.086 0.000 0.995 507 K CA -0.825 55.580 56.287 0.197 0.000 0.890 507 K CB 1.658 34.220 32.500 0.104 0.000 1.073 507 K HN 0.609 nan 8.250 nan 0.000 0.454 508 L N 2.338 123.524 121.223 -0.062 0.000 2.540 508 L HA -0.022 4.320 4.340 0.002 0.000 0.276 508 L C -0.098 176.627 176.870 -0.243 0.000 1.212 508 L CA 0.867 55.424 54.840 -0.471 0.000 0.893 508 L CB 0.082 41.980 42.059 -0.268 0.000 1.138 508 L HN 0.518 nan 8.230 nan 0.000 0.491 509 D N 5.199 125.432 120.400 -0.279 0.000 2.404 509 D HA 0.154 4.795 4.640 0.002 0.000 0.267 509 D C 0.818 177.054 176.300 -0.107 0.000 1.194 509 D CA -0.388 53.538 54.000 -0.123 0.000 0.910 509 D CB 0.706 41.468 40.800 -0.063 0.000 1.090 509 D HN 0.511 nan 8.370 nan 0.000 0.511 510 M N 1.252 120.798 119.600 -0.089 0.000 2.267 510 M HA -0.114 4.367 4.480 0.002 0.000 0.263 510 M C 1.194 177.469 176.300 -0.041 0.000 1.063 510 M CA 0.793 56.055 55.300 -0.063 0.000 1.090 510 M CB -0.637 31.935 32.600 -0.047 0.000 1.392 510 M HN 0.353 nan 8.290 nan 0.000 0.422 511 N N 0.506 119.184 118.700 -0.037 0.000 2.309 511 N HA -0.125 4.616 4.740 0.002 0.000 0.182 511 N C 1.221 176.715 175.510 -0.026 0.000 1.018 511 N CA 0.967 54.001 53.050 -0.027 0.000 0.876 511 N CB -0.364 38.109 38.487 -0.024 0.000 0.972 511 N HN 0.372 nan 8.380 nan 0.000 0.434 512 N N 0.448 119.132 118.700 -0.027 0.000 2.299 512 N HA 0.137 4.878 4.740 0.002 0.000 0.187 512 N C -0.271 175.235 175.510 -0.007 0.000 1.099 512 N CA -0.159 52.880 53.050 -0.017 0.000 0.867 512 N CB 0.231 38.712 38.487 -0.011 0.000 0.974 512 N HN 0.130 nan 8.380 nan 0.000 0.477 513 A N 0.270 123.082 122.820 -0.014 0.000 2.425 513 A HA 0.280 4.602 4.320 0.002 0.000 0.242 513 A C -0.092 177.493 177.584 0.001 0.000 1.077 513 A CA -0.160 51.875 52.037 -0.005 0.000 0.781 513 A CB 0.122 19.111 19.000 -0.017 0.000 1.020 513 A HN 0.230 nan 8.150 nan 0.000 0.494 514 N N 2.064 120.771 118.700 0.010 0.000 2.457 514 N HA 0.394 5.135 4.740 0.002 0.000 0.250 514 N C -2.826 172.688 175.510 0.006 0.000 0.982 514 N CA -1.447 51.608 53.050 0.009 0.000 0.941 514 N CB 1.004 39.501 38.487 0.017 0.000 1.120 514 N HN 0.297 nan 8.380 nan 0.000 0.505 515 P HA -0.003 nan 4.420 nan 0.000 0.266 515 P C 0.526 177.828 177.300 0.003 0.000 1.193 515 P CA 0.139 63.239 63.100 0.001 0.000 0.770 515 P CB 0.409 32.108 31.700 -0.001 0.000 0.836 516 M N -0.756 118.846 119.600 0.002 0.000 2.811 516 M HA -0.260 4.221 4.480 0.002 0.000 0.183 516 M C 0.340 176.643 176.300 0.005 0.000 0.618 516 M CA 1.512 56.813 55.300 0.003 0.000 0.633 516 M CB -2.237 30.365 32.600 0.002 0.000 2.305 516 M HN 0.531 nan 8.290 nan 0.000 0.472 517 D N -0.537 119.868 120.400 0.008 0.000 3.018 517 D HA 0.226 4.868 4.640 0.002 0.000 0.198 517 D C 0.069 176.379 176.300 0.017 0.000 1.474 517 D CA 1.498 55.505 54.000 0.012 0.000 1.429 517 D CB 0.679 41.487 40.800 0.014 0.000 1.289 517 D HN 0.568 nan 8.370 nan 0.000 0.310 518 C N 0.975 120.289 119.300 0.023 0.000 3.086 518 C HA 0.811 5.273 4.460 0.002 0.000 0.311 518 C C -0.017 174.995 174.990 0.037 0.000 1.260 518 C CA -1.249 57.790 59.018 0.036 0.000 1.426 518 C CB 0.389 28.159 27.740 0.050 0.000 1.826 518 C HN 0.355 nan 8.230 nan 0.000 0.474 519 L N 1.894 123.148 121.223 0.051 0.000 2.469 519 L HA 0.796 5.137 4.340 0.002 0.000 0.253 519 L C 0.686 177.594 176.870 0.064 0.000 1.143 519 L CA -0.102 54.758 54.840 0.033 0.000 0.804 519 L CB 1.170 43.253 42.059 0.041 0.000 1.214 519 L HN 1.081 nan 8.230 nan 0.000 0.476 520 A N 0.186 122.997 122.820 -0.015 0.000 2.539 520 A HA 0.737 5.058 4.320 0.002 0.000 0.296 520 A C -1.920 175.569 177.584 -0.159 0.000 1.073 520 A CA -0.347 51.711 52.037 0.035 0.000 0.700 520 A CB 1.289 20.313 19.000 0.041 0.000 1.296 520 A HN 0.491 nan 8.150 nan 0.000 0.405 521 Y N -0.026 120.362 120.300 0.147 0.000 2.425 521 Y HA 0.676 5.226 4.550 0.001 0.000 0.344 521 Y C 0.234 176.217 175.900 0.138 0.000 0.969 521 Y CA -0.432 57.758 58.100 0.151 0.000 1.052 521 Y CB 2.253 40.829 38.460 0.194 0.000 1.215 521 Y HN 0.790 nan 8.280 nan 0.000 0.451 522 R N 2.929 123.567 120.500 0.231 0.000 2.338 522 R HA 0.581 4.922 4.340 0.002 0.000 0.317 522 R C -2.249 174.208 176.300 0.262 0.000 0.968 522 R CA -0.531 55.677 56.100 0.179 0.000 0.849 522 R CB 0.500 30.854 30.300 0.091 0.000 1.128 522 R HN 0.557 nan 8.270 nan 0.000 0.448 523 F N 4.506 124.488 119.950 0.053 0.000 2.902 523 F HA 0.400 4.928 4.527 0.001 0.000 0.368 523 F C -1.366 174.469 175.800 0.058 0.000 1.202 523 F CA -0.902 57.109 58.000 0.017 0.000 1.109 523 F CB 1.123 40.090 39.000 -0.054 0.000 1.418 523 F HN 0.561 nan 8.300 nan 0.000 0.527 524 D N 6.044 126.228 120.400 -0.360 0.000 2.225 524 D HA 0.506 5.147 4.640 0.002 0.000 0.249 524 D C -0.169 175.787 176.300 -0.573 0.000 1.052 524 D CA 0.181 53.987 54.000 -0.323 0.000 0.909 524 D CB 2.329 43.021 40.800 -0.179 0.000 1.186 524 D HN 0.418 nan 8.370 nan 0.000 0.431 525 I N 0.825 121.184 120.570 -0.351 0.000 2.498 525 I HA 0.268 4.439 4.170 0.002 0.000 0.290 525 I C -0.629 175.401 176.117 -0.145 0.000 1.032 525 I CA -1.000 60.111 61.300 -0.314 0.000 1.073 525 I CB 2.222 40.081 38.000 -0.235 0.000 1.251 525 I HN -0.094 nan 8.210 nan 0.000 0.426 526 V N 6.746 126.596 119.914 -0.106 0.000 2.409 526 V HA 0.487 4.609 4.120 0.002 0.000 0.291 526 V C 0.036 176.129 176.094 -0.002 0.000 1.020 526 V CA -0.527 61.744 62.300 -0.049 0.000 0.848 526 V CB 1.442 33.230 31.823 -0.059 0.000 0.990 526 V HN 0.481 nan 8.190 nan 0.000 0.430 527 L N 3.374 124.610 121.223 0.022 0.000 2.331 527 L HA 0.645 4.986 4.340 0.002 0.000 0.268 527 L C 0.611 177.525 176.870 0.072 0.000 1.015 527 L CA -1.125 53.749 54.840 0.056 0.000 0.807 527 L CB 0.971 43.069 42.059 0.064 0.000 1.293 527 L HN 0.479 nan 8.230 nan 0.000 0.451 528 R N 0.514 121.072 120.500 0.098 0.000 2.523 528 R HA 0.057 4.398 4.340 0.002 0.000 0.281 528 R C 0.315 176.748 176.300 0.223 0.000 0.969 528 R CA 0.163 56.347 56.100 0.140 0.000 1.093 528 R CB -0.018 30.380 30.300 0.164 0.000 0.917 528 R HN 0.831 nan 8.270 nan 0.000 0.408 529 G N 2.114 110.991 108.800 0.129 0.000 2.398 529 G HA2 0.003 3.965 3.960 0.002 0.000 0.246 529 G HA3 0.003 3.965 3.960 0.002 0.000 0.246 529 G C -0.597 174.534 174.900 0.385 0.000 1.289 529 G CA -0.349 44.862 45.100 0.185 0.000 0.869 529 G HN 0.566 nan 8.290 nan 0.000 0.543 530 Q N 0.571 120.583 119.800 0.353 0.000 2.282 530 Q HA 0.596 4.937 4.340 0.002 0.000 0.260 530 Q C 0.213 176.112 176.000 -0.168 0.000 0.964 530 Q CA -0.893 54.858 55.803 -0.086 0.000 0.880 530 Q CB 1.146 29.824 28.738 -0.099 0.000 1.286 530 Q HN 0.783 nan 8.270 nan 0.000 0.445 531 R N -0.262 120.052 120.500 -0.310 0.000 2.817 531 R HA 0.781 5.122 4.340 0.002 0.000 0.268 531 R C -1.336 174.777 176.300 -0.312 0.000 1.027 531 R CA -0.896 55.014 56.100 -0.316 0.000 0.928 531 R CB 0.680 30.835 30.300 -0.241 0.000 1.228 531 R HN 0.411 nan 8.270 nan 0.000 0.469 532 K N 0.300 120.541 120.400 -0.264 0.000 2.087 532 K HA 0.379 4.700 4.320 0.002 0.000 0.255 532 K C 0.218 176.647 176.600 -0.284 0.000 0.988 532 K CA -0.147 56.004 56.287 -0.228 0.000 0.915 532 K CB 0.644 33.045 32.500 -0.166 0.000 1.043 532 K HN 0.788 nan 8.250 nan 0.000 0.457 533 T N -0.581 113.831 114.554 -0.236 0.000 2.860 533 T HA 0.523 4.874 4.350 0.002 0.000 0.299 533 T C -0.019 174.544 174.700 -0.230 0.000 1.045 533 T CA 0.180 62.125 62.100 -0.258 0.000 1.071 533 T CB 0.137 68.923 68.868 -0.138 0.000 0.985 533 T HN 1.156 nan 8.240 nan 0.000 0.537 534 H N -1.420 117.622 119.070 -0.046 0.000 3.086 534 H HA 0.417 4.974 4.556 0.002 0.000 0.353 534 H C -0.401 174.964 175.328 0.061 0.000 1.134 534 H CA -2.451 53.526 56.048 -0.118 0.000 1.248 534 H CB -0.435 29.304 29.762 -0.038 0.000 1.878 534 H HN 0.598 nan 8.280 nan 0.000 0.527 535 F N -0.804 119.244 119.950 0.162 0.000 3.105 535 F HA -0.283 4.245 4.527 0.002 0.000 0.280 535 F C 0.652 176.499 175.800 0.079 0.000 0.894 535 F CA 1.276 59.328 58.000 0.088 0.000 0.992 535 F CB -1.609 37.420 39.000 0.048 0.000 1.047 535 F HN 0.698 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.293 120.200 0.155 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.461 56.400 0.102 0.000 0.976 536 E CB 0.000 29.727 29.700 0.044 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440