REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pcj_1_M 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 0.000 177.297 177.300 -0.005 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 302 A N -0.168 122.647 122.820 -0.007 0.000 2.520 302 A HA 0.531 4.853 4.320 0.002 0.000 0.235 302 A C 0.462 178.048 177.584 0.004 0.000 1.065 302 A CA 1.037 53.073 52.037 -0.003 0.000 0.764 302 A CB -0.489 18.508 19.000 -0.005 0.000 1.002 302 A HN 1.013 nan 8.150 nan 0.000 0.502 303 Q N 0.744 120.549 119.800 0.008 0.000 2.365 303 Q HA 0.507 4.849 4.340 0.002 0.000 0.269 303 Q C -0.719 175.290 176.000 0.015 0.000 1.061 303 Q CA -0.165 55.643 55.803 0.008 0.000 0.816 303 Q CB 1.247 29.986 28.738 0.001 0.000 1.325 303 Q HN 0.894 nan 8.270 nan 0.000 0.446 304 D N 0.916 121.323 120.400 0.012 0.000 2.558 304 D HA 0.131 4.772 4.640 0.002 0.000 0.221 304 D C 0.277 176.573 176.300 -0.007 0.000 1.143 304 D CA 0.221 54.230 54.000 0.016 0.000 1.010 304 D CB 0.051 40.862 40.800 0.019 0.000 1.068 304 D HN 0.618 nan 8.370 nan 0.000 0.511 305 N N -0.002 118.688 118.700 -0.018 0.000 2.197 305 N HA 0.101 4.842 4.740 0.002 0.000 0.201 305 N C -0.300 175.152 175.510 -0.096 0.000 1.148 305 N CA -0.427 52.593 53.050 -0.050 0.000 0.883 305 N CB 0.733 39.193 38.487 -0.044 0.000 1.012 305 N HN -0.021 nan 8.380 nan 0.000 0.507 306 S N -0.108 115.526 115.700 -0.110 0.000 2.648 306 S HA 0.631 5.102 4.470 0.002 0.000 0.305 306 S C -0.666 173.758 174.600 -0.293 0.000 1.094 306 S CA -0.803 57.237 58.200 -0.266 0.000 0.983 306 S CB 1.829 64.816 63.200 -0.355 0.000 1.101 306 S HN 0.043 nan 8.310 nan 0.000 0.514 307 R N 0.480 120.692 120.500 -0.480 0.000 2.725 307 R HA 0.524 4.865 4.340 0.002 0.000 0.277 307 R C -1.826 174.118 176.300 -0.593 0.000 0.987 307 R CA -0.490 55.416 56.100 -0.323 0.000 0.901 307 R CB 1.198 31.385 30.300 -0.189 0.000 1.207 307 R HN 0.534 nan 8.270 nan 0.000 0.463 308 F N 0.483 120.449 119.950 0.026 0.000 2.482 308 F HA 0.316 4.845 4.527 0.002 0.000 0.331 308 F C 0.620 176.446 175.800 0.043 0.000 1.115 308 F CA -0.994 57.033 58.000 0.045 0.000 0.955 308 F CB 1.604 40.627 39.000 0.038 0.000 1.136 308 F HN 0.028 nan 8.300 nan 0.000 0.452 309 V N 5.036 125.058 119.914 0.180 0.000 2.644 309 V HA -0.128 3.994 4.120 0.002 0.000 0.305 309 V C 0.755 176.913 176.094 0.107 0.000 1.053 309 V CA -0.097 62.260 62.300 0.095 0.000 1.186 309 V CB -0.451 31.375 31.823 0.005 0.000 0.895 309 V HN 0.370 nan 8.190 nan 0.000 0.490 310 I N 4.999 125.615 120.570 0.078 0.000 2.752 310 I HA 0.081 4.252 4.170 0.002 0.000 0.287 310 I C 1.099 177.260 176.117 0.073 0.000 1.188 310 I CA 0.386 61.732 61.300 0.076 0.000 1.427 310 I CB -0.130 37.906 38.000 0.060 0.000 1.365 310 I HN 0.655 nan 8.210 nan 0.000 0.585 311 R N 3.099 123.653 120.500 0.089 0.000 2.543 311 R HA 0.034 4.376 4.340 0.002 0.000 0.277 311 R C -0.220 176.163 176.300 0.139 0.000 1.074 311 R CA -0.360 55.816 56.100 0.127 0.000 1.076 311 R CB 0.360 30.727 30.300 0.111 0.000 0.993 311 R HN 0.457 nan 8.270 nan 0.000 0.459 312 D N 2.305 122.818 120.400 0.189 0.000 2.428 312 D HA 0.071 4.712 4.640 0.002 0.000 0.221 312 D C 0.389 176.875 176.300 0.309 0.000 1.123 312 D CA -0.150 53.956 54.000 0.177 0.000 0.869 312 D CB 0.675 41.521 40.800 0.076 0.000 1.032 312 D HN 0.354 nan 8.370 nan 0.000 0.506 313 R N 2.591 123.226 120.500 0.225 0.000 2.313 313 R HA 0.112 4.453 4.340 0.002 0.000 0.199 313 R C 0.727 177.142 176.300 0.190 0.000 0.958 313 R CA 0.145 56.371 56.100 0.211 0.000 1.047 313 R CB 0.333 30.709 30.300 0.127 0.000 0.955 313 R HN 0.338 nan 8.270 nan 0.000 0.481 314 N N -0.546 118.270 118.700 0.194 0.000 2.322 314 N HA -0.085 4.656 4.740 0.002 0.000 0.181 314 N C 0.922 176.558 175.510 0.210 0.000 1.088 314 N CA 0.335 53.483 53.050 0.163 0.000 0.885 314 N CB 0.222 38.788 38.487 0.131 0.000 1.013 314 N HN 0.371 nan 8.380 nan 0.000 0.472 315 W N 2.058 123.368 121.300 0.017 0.000 2.480 315 W HA 0.015 4.675 4.660 0.000 0.000 0.299 315 W C 0.305 176.770 176.519 -0.090 0.000 1.187 315 W CA 0.754 58.062 57.345 -0.062 0.000 1.347 315 W CB -0.180 29.208 29.460 -0.119 0.000 1.121 315 W HN -0.022 nan 8.180 nan 0.000 0.533 316 H N 1.635 120.780 119.070 0.124 0.000 2.679 316 H HA 0.104 4.662 4.556 0.003 0.000 0.369 316 H C -1.751 173.579 175.328 0.003 0.000 1.178 316 H CA -0.865 55.205 56.048 0.036 0.000 1.419 316 H CB 0.168 29.991 29.762 0.101 0.000 1.458 316 H HN -0.106 nan 8.280 nan 0.000 0.605 317 P HA 0.029 nan 4.420 nan 0.000 0.272 317 P C 0.104 177.467 177.300 0.105 0.000 1.223 317 P CA -0.319 62.829 63.100 0.080 0.000 0.784 317 P CB 1.199 32.943 31.700 0.074 0.000 0.923 318 K N 1.106 121.555 120.400 0.083 0.000 2.102 318 K HA 0.337 4.659 4.320 0.002 0.000 0.244 318 K C 1.497 178.142 176.600 0.074 0.000 1.021 318 K CA -0.406 55.926 56.287 0.075 0.000 0.913 318 K CB 0.603 33.140 32.500 0.061 0.000 1.062 318 K HN 0.425 nan 8.250 nan 0.000 0.485 319 A N 1.217 124.072 122.820 0.059 0.000 1.873 319 A HA -0.105 4.217 4.320 0.002 0.000 0.215 319 A C 0.796 178.407 177.584 0.045 0.000 1.186 319 A CA 1.109 53.175 52.037 0.050 0.000 0.616 319 A CB -0.192 18.828 19.000 0.032 0.000 0.823 319 A HN 0.423 nan 8.150 nan 0.000 0.442 320 L N 1.741 122.987 121.223 0.038 0.000 2.259 320 L HA 0.485 4.827 4.340 0.002 0.000 0.288 320 L C -0.210 176.689 176.870 0.047 0.000 1.051 320 L CA 0.590 55.448 54.840 0.029 0.000 0.824 320 L CB 0.948 43.018 42.059 0.017 0.000 1.206 320 L HN 0.232 nan 8.230 nan 0.000 0.429 321 T N 2.648 117.241 114.554 0.065 0.000 3.133 321 T HA 0.400 4.751 4.350 0.002 0.000 0.368 321 T C -1.986 172.773 174.700 0.099 0.000 1.190 321 T CA -1.493 60.663 62.100 0.093 0.000 1.282 321 T CB 0.907 69.858 68.868 0.138 0.000 1.042 321 T HN 0.392 nan 8.240 nan 0.000 0.536 322 P HA -0.159 nan 4.420 nan 0.000 0.218 322 P C 0.992 178.328 177.300 0.059 0.000 1.150 322 P CA 1.203 64.327 63.100 0.040 0.000 0.841 322 P CB 0.133 31.845 31.700 0.020 0.000 0.784 323 D N -2.512 117.940 120.400 0.087 0.000 2.269 323 D HA -0.133 4.508 4.640 0.002 0.000 0.208 323 D C 0.589 176.992 176.300 0.171 0.000 0.963 323 D CA 0.797 54.851 54.000 0.090 0.000 0.864 323 D CB -0.545 40.299 40.800 0.072 0.000 0.936 323 D HN 0.241 nan 8.370 nan 0.000 0.505 324 Y N 2.738 123.078 120.300 0.066 0.000 2.714 324 Y HA 0.172 4.724 4.550 0.002 0.000 0.333 324 Y C 1.088 177.042 175.900 0.090 0.000 1.220 324 Y CA -1.165 57.019 58.100 0.140 0.000 1.513 324 Y CB -0.451 38.109 38.460 0.166 0.000 1.435 324 Y HN -0.250 nan 8.280 nan 0.000 0.489 325 K N 1.222 121.683 120.400 0.101 0.000 2.127 325 K HA -0.242 4.080 4.320 0.002 0.000 0.212 325 K C 1.711 178.219 176.600 -0.153 0.000 1.050 325 K CA 2.254 58.517 56.287 -0.041 0.000 0.929 325 K CB -0.076 32.397 32.500 -0.045 0.000 0.715 325 K HN 0.489 nan 8.250 nan 0.000 0.457 326 T N 0.526 114.899 114.554 -0.302 0.000 2.915 326 T HA -0.095 4.256 4.350 0.002 0.000 0.269 326 T C 1.950 176.416 174.700 -0.390 0.000 1.071 326 T CA 1.437 63.332 62.100 -0.341 0.000 1.132 326 T CB -0.166 68.544 68.868 -0.264 0.000 0.878 326 T HN 0.446 nan 8.240 nan 0.000 0.479 327 S N 0.837 116.217 115.700 -0.534 0.000 2.474 327 S HA 0.008 4.479 4.470 0.002 0.000 0.235 327 S C 1.970 176.490 174.600 -0.133 0.000 0.997 327 S CA 0.437 58.461 58.200 -0.294 0.000 0.949 327 S CB -0.654 62.427 63.200 -0.197 0.000 0.766 327 S HN 0.527 nan 8.310 nan 0.000 0.517 328 I N 1.928 122.428 120.570 -0.116 0.000 2.099 328 I HA -0.155 4.017 4.170 0.002 0.000 0.239 328 I C 2.926 179.013 176.117 -0.050 0.000 1.066 328 I CA 1.579 62.841 61.300 -0.063 0.000 1.324 328 I CB -0.555 37.413 38.000 -0.053 0.000 1.037 328 I HN 0.483 nan 8.210 nan 0.000 0.401 329 A N 0.080 122.865 122.820 -0.058 0.000 2.218 329 A HA 0.070 4.391 4.320 0.002 0.000 0.209 329 A C 1.667 179.227 177.584 -0.039 0.000 1.168 329 A CA 0.326 52.338 52.037 -0.041 0.000 0.804 329 A CB -0.201 18.776 19.000 -0.038 0.000 0.834 329 A HN 0.347 nan 8.150 nan 0.000 0.482 330 R N 0.588 121.057 120.500 -0.052 0.000 2.700 330 R HA 0.192 4.534 4.340 0.002 0.000 0.377 330 R C -0.684 175.599 176.300 -0.030 0.000 1.130 330 R CA 0.392 56.467 56.100 -0.042 0.000 1.055 330 R CB 0.337 30.605 30.300 -0.053 0.000 1.387 330 R HN 0.450 nan 8.270 nan 0.000 0.580 331 S N -0.152 115.535 115.700 -0.022 0.000 2.538 331 S HA 0.582 5.054 4.470 0.002 0.000 0.288 331 S C -2.701 171.897 174.600 -0.003 0.000 1.108 331 S CA -1.687 56.508 58.200 -0.008 0.000 0.971 331 S CB 2.343 65.539 63.200 -0.006 0.000 1.041 331 S HN -0.119 nan 8.310 nan 0.000 0.483 332 P HA 0.399 nan 4.420 nan 0.000 0.272 332 P C 0.325 177.629 177.300 0.005 0.000 1.223 332 P CA -0.648 62.454 63.100 0.004 0.000 0.784 332 P CB 0.526 32.230 31.700 0.007 0.000 0.923 333 R N -0.032 120.471 120.500 0.004 0.000 2.254 333 R HA 0.136 4.477 4.340 0.002 0.000 0.193 333 R C 0.484 176.789 176.300 0.008 0.000 0.929 333 R CA 0.460 56.563 56.100 0.005 0.000 1.038 333 R CB 0.149 30.451 30.300 0.003 0.000 1.009 333 R HN 0.574 nan 8.270 nan 0.000 0.512 334 Q N 0.356 120.161 119.800 0.008 0.000 2.260 334 Q HA 0.448 4.789 4.340 0.002 0.000 0.238 334 Q C -0.253 175.754 176.000 0.012 0.000 0.948 334 Q CA -0.362 55.447 55.803 0.009 0.000 0.895 334 Q CB 1.287 30.030 28.738 0.008 0.000 1.218 334 Q HN 0.045 nan 8.270 nan 0.000 0.470 335 A N 1.790 124.619 122.820 0.014 0.000 2.386 335 A HA 0.351 4.672 4.320 0.002 0.000 0.248 335 A C 0.098 177.692 177.584 0.016 0.000 1.082 335 A CA -0.417 51.630 52.037 0.017 0.000 0.789 335 A CB 0.109 19.120 19.000 0.017 0.000 1.025 335 A HN 0.669 nan 8.150 nan 0.000 0.490 336 L N 1.194 122.428 121.223 0.018 0.000 2.452 336 L HA 0.218 4.560 4.340 0.002 0.000 0.267 336 L C -0.184 176.697 176.870 0.018 0.000 1.188 336 L CA -0.428 54.423 54.840 0.017 0.000 0.821 336 L CB 0.624 42.694 42.059 0.019 0.000 1.102 336 L HN 0.398 nan 8.230 nan 0.000 0.470 337 V N 1.798 121.722 119.914 0.016 0.000 2.383 337 V HA 0.170 4.292 4.120 0.002 0.000 0.275 337 V C 0.277 176.383 176.094 0.020 0.000 1.036 337 V CA -0.356 61.954 62.300 0.017 0.000 0.889 337 V CB 1.424 33.256 31.823 0.015 0.000 0.985 337 V HN 0.789 nan 8.190 nan 0.000 0.459 338 S N 6.272 121.985 115.700 0.022 0.000 2.565 338 S HA 0.693 5.165 4.470 0.002 0.000 0.274 338 S C -0.183 174.432 174.600 0.026 0.000 1.309 338 S CA -0.334 57.882 58.200 0.026 0.000 1.043 338 S CB 0.612 63.829 63.200 0.029 0.000 0.939 338 S HN 0.678 nan 8.310 nan 0.000 0.504 339 I N -0.044 120.543 120.570 0.029 0.000 2.686 339 I HA 0.625 4.797 4.170 0.002 0.000 0.295 339 I C -2.611 173.527 176.117 0.035 0.000 1.114 339 I CA -2.590 58.727 61.300 0.029 0.000 1.038 339 I CB 1.400 39.415 38.000 0.025 0.000 1.238 339 I HN 0.340 nan 8.210 nan 0.000 0.420 340 P HA 0.168 nan 4.420 nan 0.000 0.269 340 P C -1.071 176.256 177.300 0.045 0.000 1.215 340 P CA -0.081 63.042 63.100 0.040 0.000 0.780 340 P CB 0.602 32.323 31.700 0.035 0.000 0.898 341 Q N 0.450 120.283 119.800 0.056 0.000 2.327 341 Q HA 0.429 4.770 4.340 0.002 0.000 0.254 341 Q C 0.309 176.342 176.000 0.056 0.000 0.952 341 Q CA -0.096 55.749 55.803 0.070 0.000 0.884 341 Q CB 0.904 29.704 28.738 0.103 0.000 1.224 341 Q HN 0.661 nan 8.270 nan 0.000 0.422 342 S N 0.820 116.554 115.700 0.056 0.000 2.720 342 S HA 0.364 4.835 4.470 0.002 0.000 0.287 342 S C 0.540 175.169 174.600 0.049 0.000 1.168 342 S CA -0.898 57.328 58.200 0.043 0.000 0.832 342 S CB 0.487 63.706 63.200 0.032 0.000 1.166 342 S HN 0.762 nan 8.310 nan 0.000 0.493 343 I N 1.380 121.974 120.570 0.039 0.000 2.399 343 I HA -0.180 3.991 4.170 0.002 0.000 0.254 343 I C 2.070 178.208 176.117 0.035 0.000 1.146 343 I CA 1.553 62.876 61.300 0.038 0.000 1.412 343 I CB -0.320 37.695 38.000 0.024 0.000 1.076 343 I HN 0.754 nan 8.210 nan 0.000 0.432 344 S N 0.531 116.248 115.700 0.028 0.000 2.368 344 S HA -0.191 4.280 4.470 0.002 0.000 0.225 344 S C 1.626 176.239 174.600 0.021 0.000 1.030 344 S CA 1.708 59.920 58.200 0.020 0.000 0.999 344 S CB -0.145 63.065 63.200 0.017 0.000 0.844 344 S HN 0.517 nan 8.310 nan 0.000 0.459 345 E N 0.199 120.419 120.200 0.034 0.000 2.400 345 E HA 0.045 4.397 4.350 0.002 0.000 0.195 345 E C 1.882 178.511 176.600 0.048 0.000 1.012 345 E CA 0.847 57.265 56.400 0.031 0.000 0.875 345 E CB -0.188 29.537 29.700 0.042 0.000 0.859 345 E HN 0.610 nan 8.360 nan 0.000 0.498 346 T N -2.001 112.621 114.554 0.113 0.000 3.122 346 T HA 0.121 4.473 4.350 0.002 0.000 0.250 346 T C 0.735 175.556 174.700 0.201 0.000 1.067 346 T CA 0.162 62.416 62.100 0.257 0.000 0.966 346 T CB -0.284 68.770 68.868 0.311 0.000 1.002 346 T HN 0.115 nan 8.240 nan 0.000 0.542 347 T N -2.062 112.537 114.554 0.075 0.000 2.926 347 T HA 0.825 5.177 4.350 0.002 0.000 0.289 347 T C -0.033 174.659 174.700 -0.013 0.000 1.054 347 T CA -0.470 61.653 62.100 0.038 0.000 1.015 347 T CB 1.905 70.787 68.868 0.024 0.000 1.167 347 T HN 0.598 nan 8.240 nan 0.000 0.526 348 G N 0.471 109.252 108.800 -0.032 0.000 2.451 348 G HA2 0.612 4.573 3.960 0.002 0.000 0.292 348 G HA3 0.612 4.573 3.960 0.002 0.000 0.292 348 G C -3.203 171.626 174.900 -0.118 0.000 1.427 348 G CA -1.055 44.008 45.100 -0.060 0.000 0.792 348 G HN 0.795 nan 8.290 nan 0.000 0.498 349 P HA 0.254 nan 4.420 nan 0.000 0.275 349 P C -1.034 175.933 177.300 -0.556 0.000 1.228 349 P CA -0.474 62.355 63.100 -0.453 0.000 0.786 349 P CB 1.174 32.439 31.700 -0.725 0.000 0.927 350 N N 1.971 120.360 118.700 -0.518 0.000 2.446 350 N HA 0.171 4.912 4.740 0.002 0.000 0.265 350 N C -0.675 174.573 175.510 -0.436 0.000 0.975 350 N CA -0.464 52.377 53.050 -0.348 0.000 0.928 350 N CB 0.268 38.647 38.487 -0.180 0.000 1.160 350 N HN 0.147 nan 8.380 nan 0.000 0.495 351 F N 1.557 121.510 119.950 0.005 0.000 2.660 351 F HA 0.224 4.752 4.527 0.002 0.000 0.297 351 F C 2.031 177.851 175.800 0.034 0.000 1.132 351 F CA -0.303 57.711 58.000 0.024 0.000 1.372 351 F CB 0.079 39.138 39.000 0.098 0.000 1.003 351 F HN 0.415 nan 8.300 nan 0.000 0.524 352 S N -0.769 114.937 115.700 0.009 0.000 2.383 352 S HA -0.233 4.238 4.470 0.002 0.000 0.229 352 S C 1.329 175.899 174.600 -0.049 0.000 1.030 352 S CA 1.484 59.649 58.200 -0.058 0.000 1.002 352 S CB -0.515 62.534 63.200 -0.252 0.000 0.829 352 S HN 0.603 nan 8.310 nan 0.000 0.467 353 H N -0.510 118.620 119.070 0.099 0.000 2.524 353 H HA 0.337 4.894 4.556 0.003 0.000 0.280 353 H C -0.002 175.310 175.328 -0.027 0.000 1.018 353 H CA -0.672 55.403 56.048 0.044 0.000 1.165 353 H CB 0.086 29.858 29.762 0.017 0.000 1.411 353 H HN 0.155 nan 8.280 nan 0.000 0.569 354 L N 1.483 122.688 121.223 -0.031 0.000 2.426 354 L HA 0.208 4.549 4.340 0.002 0.000 0.271 354 L C 0.928 177.521 176.870 -0.462 0.000 1.169 354 L CA 0.049 54.699 54.840 -0.318 0.000 0.836 354 L CB 0.704 42.438 42.059 -0.542 0.000 1.112 354 L HN 0.165 nan 8.230 nan 0.000 0.465 355 G N 4.768 113.384 108.800 -0.307 0.000 2.530 355 G HA2 0.314 4.276 3.960 0.002 0.000 0.313 355 G HA3 0.314 4.276 3.960 0.002 0.000 0.313 355 G C -0.677 174.120 174.900 -0.173 0.000 0.971 355 G CA -0.387 44.621 45.100 -0.153 0.000 1.237 355 G HN 0.400 nan 8.290 nan 0.000 0.446 356 F N 1.796 121.767 119.950 0.034 0.000 2.427 356 F HA 0.445 4.973 4.527 0.003 0.000 0.352 356 F C 1.330 177.139 175.800 0.014 0.000 1.100 356 F CA -0.387 57.629 58.000 0.025 0.000 1.191 356 F CB 1.288 40.298 39.000 0.017 0.000 1.128 356 F HN 0.468 nan 8.300 nan 0.000 0.533 357 G N 1.002 109.921 108.800 0.199 0.000 2.606 357 G HA2 0.369 4.331 3.960 0.002 0.000 0.252 357 G HA3 0.369 4.331 3.960 0.002 0.000 0.252 357 G C 0.786 175.735 174.900 0.082 0.000 1.206 357 G CA -0.186 44.977 45.100 0.104 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N -0.007 122.781 122.820 -0.054 0.000 2.070 358 A HA -0.015 4.307 4.320 0.002 0.000 0.220 358 A C 1.397 178.857 177.584 -0.208 0.000 1.159 358 A CA 1.136 53.060 52.037 -0.188 0.000 0.656 358 A CB -0.244 18.522 19.000 -0.390 0.000 0.800 358 A HN 0.649 nan 8.150 nan 0.000 0.453 359 H N -1.218 117.974 119.070 0.203 0.000 2.475 359 H HA 0.134 4.692 4.556 0.002 0.000 0.276 359 H C 0.215 175.680 175.328 0.229 0.000 1.126 359 H CA -0.239 55.914 56.048 0.176 0.000 1.023 359 H CB 0.075 29.886 29.762 0.082 0.000 1.669 359 H HN 0.364 nan 8.280 nan 0.000 0.573 360 D N 0.624 121.257 120.400 0.389 0.000 2.158 360 D HA -0.168 4.474 4.640 0.002 0.000 0.197 360 D C 1.781 178.326 176.300 0.408 0.000 0.995 360 D CA 1.509 55.716 54.000 0.346 0.000 0.846 360 D CB -0.042 40.952 40.800 0.323 0.000 0.941 360 D HN 0.775 nan 8.370 nan 0.000 0.456 361 H N -2.801 116.406 119.070 0.228 0.000 2.549 361 H HA 0.271 4.828 4.556 0.002 0.000 0.279 361 H C -0.334 175.200 175.328 0.345 0.000 1.018 361 H CA -0.447 55.806 56.048 0.341 0.000 1.175 361 H CB 0.373 30.159 29.762 0.039 0.000 1.485 361 H HN -0.194 nan 8.280 nan 0.000 0.543 362 D N 1.334 121.646 120.400 -0.147 0.000 2.472 362 D HA 0.076 4.717 4.640 0.002 0.000 0.234 362 D C 0.423 176.744 176.300 0.036 0.000 1.088 362 D CA -0.621 53.303 54.000 -0.127 0.000 0.882 362 D CB 1.081 41.739 40.800 -0.236 0.000 1.037 362 D HN 0.222 nan 8.370 nan 0.000 0.520 363 L N 3.324 124.602 121.223 0.092 0.000 2.633 363 L HA -0.039 4.302 4.340 0.002 0.000 0.235 363 L C 1.905 178.869 176.870 0.157 0.000 1.163 363 L CA 0.527 55.414 54.840 0.079 0.000 0.859 363 L CB -0.337 41.755 42.059 0.055 0.000 0.973 363 L HN 0.434 nan 8.230 nan 0.000 0.451 364 L N -1.515 119.787 121.223 0.131 0.000 2.162 364 L HA 0.005 4.347 4.340 0.002 0.000 0.205 364 L C 1.887 178.791 176.870 0.057 0.000 1.086 364 L CA 1.533 56.445 54.840 0.120 0.000 0.778 364 L CB -0.228 41.873 42.059 0.070 0.000 0.928 364 L HN 0.188 nan 8.230 nan 0.000 0.446 365 L N -0.651 120.560 121.223 -0.020 0.000 2.701 365 L HA 0.134 4.475 4.340 0.002 0.000 0.238 365 L C 1.276 178.116 176.870 -0.051 0.000 1.106 365 L CA 0.143 54.913 54.840 -0.116 0.000 0.898 365 L CB -0.243 41.568 42.059 -0.414 0.000 1.188 365 L HN 0.339 nan 8.230 nan 0.000 0.508 366 N N 0.144 118.871 118.700 0.045 0.000 2.461 366 N HA -0.077 4.664 4.740 0.002 0.000 0.188 366 N C 0.088 175.676 175.510 0.130 0.000 1.134 366 N CA 0.146 53.261 53.050 0.108 0.000 0.878 366 N CB 0.022 38.599 38.487 0.151 0.000 0.972 366 N HN 0.166 nan 8.380 nan 0.000 0.456 372 L N 1.687 122.939 121.223 0.048 0.000 2.322 372 L HA 0.653 4.995 4.340 0.002 0.000 0.279 372 L C -1.738 175.171 176.870 0.064 0.000 1.036 372 L CA -2.189 52.683 54.840 0.054 0.000 0.807 372 L CB 1.202 43.278 42.059 0.028 0.000 1.226 372 L HN 0.342 nan 8.230 nan 0.000 0.433 373 P HA 0.202 nan 4.420 nan 0.000 0.272 373 P C -0.569 176.715 177.300 -0.027 0.000 1.240 373 P CA -0.093 63.043 63.100 0.060 0.000 0.791 373 P CB 0.627 32.389 31.700 0.102 0.000 0.978 374 I N 0.430 120.957 120.570 -0.071 0.000 2.353 374 I HA 0.635 4.806 4.170 0.002 0.000 0.293 374 I C 0.886 176.911 176.117 -0.154 0.000 0.992 374 I CA 0.505 61.754 61.300 -0.085 0.000 1.268 374 I CB 1.006 38.970 38.000 -0.060 0.000 1.387 374 I HN 0.629 nan 8.210 nan 0.000 0.478 375 G N 4.569 113.289 108.800 -0.132 0.000 2.369 375 G HA2 0.004 3.966 3.960 0.002 0.000 0.307 375 G HA3 0.004 3.966 3.960 0.002 0.000 0.307 375 G C -1.432 173.393 174.900 -0.126 0.000 1.327 375 G CA -1.004 43.997 45.100 -0.165 0.000 0.963 375 G HN 0.528 nan 8.290 nan 0.000 0.590 376 E N 0.626 120.747 120.200 -0.131 0.000 2.299 376 E HA 0.299 4.650 4.350 0.002 0.000 0.272 376 E C 0.382 176.943 176.600 -0.065 0.000 1.043 376 E CA -0.041 56.308 56.400 -0.085 0.000 0.895 376 E CB 0.754 30.399 29.700 -0.092 0.000 1.011 376 E HN 0.371 nan 8.360 nan 0.000 0.432 377 R N 3.591 124.076 120.500 -0.025 0.000 2.347 377 R HA 0.334 4.676 4.340 0.002 0.000 0.304 377 R C 0.214 176.545 176.300 0.052 0.000 1.072 377 R CA 0.068 56.173 56.100 0.009 0.000 0.980 377 R CB 0.015 30.324 30.300 0.016 0.000 0.986 377 R HN 0.527 nan 8.270 nan 0.000 0.448 378 I N -0.951 119.672 120.570 0.089 0.000 2.994 378 I HA 0.532 4.704 4.170 0.002 0.000 0.306 378 I C -0.827 175.401 176.117 0.186 0.000 1.195 378 I CA -1.297 60.101 61.300 0.163 0.000 1.001 378 I CB 2.122 40.276 38.000 0.257 0.000 1.244 378 I HN 0.409 nan 8.210 nan 0.000 0.437 379 I N 3.905 124.599 120.570 0.207 0.000 2.377 379 I HA 0.437 4.609 4.170 0.002 0.000 0.293 379 I C -0.689 175.605 176.117 0.294 0.000 0.987 379 I CA -1.030 60.398 61.300 0.214 0.000 1.185 379 I CB 2.027 40.112 38.000 0.141 0.000 1.341 379 I HN 0.304 nan 8.210 nan 0.000 0.455 380 V N 6.239 126.372 119.914 0.364 0.000 2.357 380 V HA 0.765 4.887 4.120 0.002 0.000 0.284 380 V C 0.129 176.462 176.094 0.397 0.000 1.018 380 V CA -0.250 62.320 62.300 0.451 0.000 0.841 380 V CB 1.167 33.326 31.823 0.561 0.000 0.991 380 V HN 0.858 nan 8.190 nan 0.000 0.437 381 A N 3.695 126.632 122.820 0.195 0.000 2.527 381 A HA 1.083 5.405 4.320 0.002 0.000 0.293 381 A C -0.024 177.379 177.584 -0.302 0.000 1.117 381 A CA -0.074 51.865 52.037 -0.163 0.000 0.723 381 A CB 2.224 21.184 19.000 -0.067 0.000 1.313 381 A HN 1.483 nan 8.150 nan 0.000 0.411 382 G N -0.502 107.919 108.800 -0.631 0.000 2.323 382 G HA2 0.528 4.489 3.960 0.002 0.000 0.291 382 G HA3 0.528 4.489 3.960 0.002 0.000 0.291 382 G C -1.525 173.228 174.900 -0.245 0.000 1.278 382 G CA -0.467 44.469 45.100 -0.273 0.000 0.860 382 G HN 0.849 nan 8.290 nan 0.000 0.504 383 R N -1.000 119.423 120.500 -0.129 0.000 2.725 383 R HA 0.677 5.019 4.340 0.002 0.000 0.277 383 R C -1.471 174.787 176.300 -0.070 0.000 0.987 383 R CA -0.620 55.321 56.100 -0.264 0.000 0.901 383 R CB 2.382 32.307 30.300 -0.625 0.000 1.207 383 R HN 0.457 nan 8.270 nan 0.000 0.463 384 V N 4.847 124.735 119.914 -0.044 0.000 2.347 384 V HA 0.436 4.558 4.120 0.002 0.000 0.280 384 V C -0.006 176.057 176.094 -0.052 0.000 1.021 384 V CA -0.498 61.797 62.300 -0.008 0.000 0.847 384 V CB 1.129 32.987 31.823 0.059 0.000 0.990 384 V HN 0.591 nan 8.190 nan 0.000 0.444 385 V N 1.450 121.335 119.914 -0.048 0.000 3.158 385 V HA 0.862 4.984 4.120 0.002 0.000 0.311 385 V C -0.794 175.302 176.094 0.004 0.000 1.181 385 V CA -0.864 61.418 62.300 -0.029 0.000 1.054 385 V CB 2.325 34.118 31.823 -0.049 0.000 1.085 385 V HN 0.755 nan 8.190 nan 0.000 0.446 386 D N -0.020 120.401 120.400 0.035 0.000 2.487 386 D HA 0.310 4.952 4.640 0.002 0.000 0.262 386 D C 0.757 177.058 176.300 0.002 0.000 1.130 386 D CA -0.458 53.578 54.000 0.059 0.000 1.038 386 D CB 1.307 42.193 40.800 0.144 0.000 1.142 386 D HN 0.618 nan 8.370 nan 0.000 0.575 387 Q N -1.122 118.636 119.800 -0.070 0.000 2.234 387 Q HA -0.165 4.176 4.340 0.002 0.000 0.206 387 Q C 1.040 176.875 176.000 -0.276 0.000 0.980 387 Q CA 1.360 57.028 55.803 -0.225 0.000 0.869 387 Q CB -0.353 28.191 28.738 -0.323 0.000 0.912 387 Q HN 0.534 nan 8.270 nan 0.000 0.436 388 Y N -0.682 119.607 120.300 -0.018 0.000 2.529 388 Y HA 0.146 4.698 4.550 0.003 0.000 0.290 388 Y C 1.572 177.458 175.900 -0.023 0.000 1.177 388 Y CA 0.575 58.662 58.100 -0.022 0.000 1.305 388 Y CB 0.294 38.742 38.460 -0.021 0.000 1.047 388 Y HN 0.193 nan 8.280 nan 0.000 0.522 389 G N 0.582 109.430 108.800 0.080 0.000 2.137 389 G HA2 -0.308 3.653 3.960 0.002 0.000 0.237 389 G HA3 -0.308 3.653 3.960 0.002 0.000 0.237 389 G C 0.231 175.154 174.900 0.039 0.000 1.002 389 G CA 0.011 45.132 45.100 0.035 0.000 0.702 389 G HN 0.321 nan 8.290 nan 0.000 0.515 390 K N 0.900 121.341 120.400 0.068 0.000 2.234 390 K HA 0.480 4.802 4.320 0.002 0.000 0.282 390 K C -2.265 174.348 176.600 0.021 0.000 1.039 390 K CA -2.041 54.273 56.287 0.045 0.000 0.928 390 K CB 1.245 33.785 32.500 0.066 0.000 1.039 390 K HN 0.018 nan 8.250 nan 0.000 0.470 391 P HA -0.008 nan 4.420 nan 0.000 0.269 391 P C -1.053 176.250 177.300 0.004 0.000 1.215 391 P CA -0.362 62.720 63.100 -0.030 0.000 0.780 391 P CB 0.634 32.309 31.700 -0.041 0.000 0.898 392 V N 4.279 124.195 119.914 0.004 0.000 2.275 392 V HA 0.286 4.407 4.120 0.002 0.000 0.272 392 V C -1.974 174.143 176.094 0.038 0.000 1.028 392 V CA -1.836 60.486 62.300 0.037 0.000 0.810 392 V CB 0.824 32.679 31.823 0.053 0.000 1.043 392 V HN 0.558 nan 8.190 nan 0.000 0.453 393 P HA 0.270 nan 4.420 nan 0.000 0.276 393 P C -0.083 177.250 177.300 0.055 0.000 1.244 393 P CA -0.367 62.759 63.100 0.044 0.000 0.801 393 P CB 0.373 32.096 31.700 0.038 0.000 1.006 394 N N -2.480 116.255 118.700 0.057 0.000 2.714 394 N HA -0.163 4.579 4.740 0.002 0.000 0.252 394 N C -0.329 175.246 175.510 0.107 0.000 1.014 394 N CA 0.850 53.942 53.050 0.070 0.000 0.735 394 N CB -1.649 36.871 38.487 0.055 0.000 0.924 394 N HN 0.443 nan 8.380 nan 0.000 0.540 395 T N 0.169 114.791 114.554 0.114 0.000 2.918 395 T HA 0.543 4.894 4.350 0.002 0.000 0.286 395 T C -0.522 174.276 174.700 0.164 0.000 1.026 395 T CA -0.749 61.444 62.100 0.155 0.000 1.031 395 T CB 1.094 70.035 68.868 0.121 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 5.526 126.882 121.223 0.220 0.000 2.315 396 L HA 0.537 4.879 4.340 0.002 0.000 0.283 396 L C -0.948 175.987 176.870 0.108 0.000 1.089 396 L CA 0.061 54.991 54.840 0.149 0.000 0.833 396 L CB 0.449 42.534 42.059 0.043 0.000 1.170 396 L HN 0.365 nan 8.230 nan 0.000 0.442 397 V N 5.312 125.290 119.914 0.107 0.000 2.357 397 V HA 0.483 4.605 4.120 0.002 0.000 0.284 397 V C -0.179 176.043 176.094 0.212 0.000 1.018 397 V CA -0.725 61.661 62.300 0.143 0.000 0.841 397 V CB 1.325 33.189 31.823 0.068 0.000 0.991 397 V HN 0.739 nan 8.190 nan 0.000 0.437 398 E N 5.098 125.375 120.200 0.128 0.000 2.212 398 E HA 0.821 5.172 4.350 0.002 0.000 0.268 398 E C -0.731 175.789 176.600 -0.134 0.000 0.902 398 E CA -0.825 55.617 56.400 0.070 0.000 0.779 398 E CB 2.433 32.194 29.700 0.102 0.000 1.172 398 E HN 0.754 nan 8.360 nan 0.000 0.409 399 M N 0.529 119.955 119.600 -0.291 0.000 2.520 399 M HA 0.744 5.225 4.480 0.002 0.000 0.283 399 M C -1.973 174.247 176.300 -0.133 0.000 1.237 399 M CA -0.687 54.250 55.300 -0.606 0.000 0.885 399 M CB 1.379 33.102 32.600 -1.463 0.000 1.727 399 M HN 0.582 nan 8.290 nan 0.000 0.468 400 W N 0.822 121.942 121.300 -0.300 0.000 3.213 400 W HA 0.838 5.500 4.660 0.003 0.000 0.318 400 W C -1.936 174.580 176.519 -0.006 0.000 1.248 400 W CA -0.366 56.895 57.345 -0.141 0.000 1.187 400 W CB 0.784 30.187 29.460 -0.096 0.000 1.403 400 W HN 1.203 nan 8.180 nan 0.000 0.556 401 Q N 1.556 121.421 119.800 0.108 0.000 2.841 401 Q HA 0.778 5.120 4.340 0.002 0.000 0.309 401 Q C -1.415 174.450 176.000 -0.224 0.000 0.868 401 Q CA -1.202 54.566 55.803 -0.058 0.000 0.760 401 Q CB 1.346 29.992 28.738 -0.154 0.000 1.454 401 Q HN 0.978 nan 8.270 nan 0.000 0.449 402 A N 0.920 123.303 122.820 -0.728 0.000 2.242 402 A HA 0.620 4.941 4.320 0.002 0.000 0.304 402 A C -0.225 177.209 177.584 -0.251 0.000 1.100 402 A CA -0.071 51.496 52.037 -0.784 0.000 0.860 402 A CB 0.115 18.493 19.000 -1.037 0.000 1.168 402 A HN 0.805 nan 8.150 nan 0.000 0.503 403 N N -0.451 118.146 118.700 -0.173 0.000 2.328 403 N HA 0.348 5.090 4.740 0.002 0.000 0.277 403 N C 0.898 176.223 175.510 -0.308 0.000 1.286 403 N CA 0.296 53.176 53.050 -0.284 0.000 0.949 403 N CB 0.007 38.408 38.487 -0.142 0.000 1.136 403 N HN 0.629 nan 8.380 nan 0.000 0.550 404 A N -1.644 120.968 122.820 -0.347 0.000 2.125 404 A HA 0.060 4.381 4.320 0.002 0.000 0.219 404 A C 1.747 179.258 177.584 -0.122 0.000 1.156 404 A CA 1.551 53.439 52.037 -0.248 0.000 0.671 404 A CB -1.381 17.472 19.000 -0.245 0.000 0.794 404 A HN 0.824 nan 8.150 nan 0.000 0.459 405 G N -2.511 106.255 108.800 -0.057 0.000 3.126 405 G HA2 0.394 4.355 3.960 0.002 0.000 0.224 405 G HA3 0.394 4.355 3.960 0.002 0.000 0.224 405 G C 1.021 176.042 174.900 0.201 0.000 1.142 405 G CA 0.439 45.575 45.100 0.060 0.000 0.759 405 G HN 1.566 nan 8.290 nan 0.000 0.550 406 G N -0.332 108.530 108.800 0.103 0.000 2.132 406 G HA2 -0.234 3.727 3.960 0.002 0.000 0.234 406 G HA3 -0.234 3.727 3.960 0.002 0.000 0.234 406 G C 0.274 175.356 174.900 0.303 0.000 0.989 406 G CA 0.184 45.387 45.100 0.171 0.000 0.676 406 G HN 0.670 nan 8.290 nan 0.000 0.522 407 R N -0.159 120.459 120.500 0.197 0.000 2.368 407 R HA 0.701 5.043 4.340 0.002 0.000 0.302 407 R C -0.628 175.723 176.300 0.085 0.000 1.002 407 R CA -0.825 55.432 56.100 0.261 0.000 0.929 407 R CB 0.263 30.678 30.300 0.192 0.000 1.073 407 R HN 0.165 nan 8.270 nan 0.000 0.464 408 Y N 2.060 122.437 120.300 0.129 0.000 2.420 408 Y HA 0.402 4.954 4.550 0.002 0.000 0.334 408 Y C 0.629 176.580 175.900 0.085 0.000 1.094 408 Y CA -0.622 57.517 58.100 0.065 0.000 1.126 408 Y CB 1.616 40.077 38.460 0.002 0.000 1.217 408 Y HN 0.417 nan 8.280 nan 0.000 0.462 409 R N 3.646 124.278 120.500 0.220 0.000 3.235 409 R HA 0.143 4.485 4.340 0.002 0.000 0.232 409 R C -1.380 174.999 176.300 0.131 0.000 1.475 409 R CA 0.070 56.230 56.100 0.100 0.000 1.405 409 R CB -0.496 29.765 30.300 -0.064 0.000 1.266 409 R HN 0.662 nan 8.270 nan 0.000 0.650 410 H N 1.816 120.924 119.070 0.064 0.000 3.026 410 H HA 0.132 4.689 4.556 0.002 0.000 0.352 410 H C -0.032 175.316 175.328 0.033 0.000 1.090 410 H CA -0.630 55.429 56.048 0.017 0.000 1.268 410 H CB 1.409 31.151 29.762 -0.034 0.000 1.816 410 H HN 0.319 nan 8.280 nan 0.000 0.518 411 K N 2.517 123.018 120.400 0.167 0.000 2.052 411 K HA -0.231 4.090 4.320 0.002 0.000 0.215 411 K C 1.191 177.941 176.600 0.249 0.000 1.053 411 K CA 2.288 58.677 56.287 0.169 0.000 0.934 411 K CB -0.063 32.479 32.500 0.071 0.000 0.717 411 K HN 0.560 nan 8.250 nan 0.000 0.450 412 N N 0.857 119.795 118.700 0.397 0.000 2.573 412 N HA -0.103 4.639 4.740 0.002 0.000 0.187 412 N C -0.048 175.527 175.510 0.108 0.000 1.107 412 N CA 0.031 53.169 53.050 0.148 0.000 0.918 412 N CB -0.009 38.486 38.487 0.013 0.000 0.966 412 N HN 0.175 nan 8.380 nan 0.000 0.448 413 D N 0.814 121.311 120.400 0.161 0.000 2.365 413 D HA 0.094 4.735 4.640 0.002 0.000 0.237 413 D C 0.513 176.946 176.300 0.222 0.000 1.190 413 D CA -0.235 53.896 54.000 0.218 0.000 0.867 413 D CB 0.529 41.501 40.800 0.287 0.000 1.050 413 D HN -0.123 nan 8.370 nan 0.000 0.491 414 R N 3.000 123.625 120.500 0.209 0.000 2.334 414 R HA 0.011 4.353 4.340 0.002 0.000 0.216 414 R C -0.033 176.386 176.300 0.199 0.000 0.905 414 R CA -0.423 55.776 56.100 0.164 0.000 1.064 414 R CB -0.830 29.538 30.300 0.114 0.000 1.046 414 R HN 0.486 nan 8.270 nan 0.000 0.508 415 Y N 2.654 123.027 120.300 0.122 0.000 2.811 415 Y HA -0.145 4.406 4.550 0.003 0.000 0.334 415 Y C 1.665 177.610 175.900 0.075 0.000 1.247 415 Y CA -0.211 57.933 58.100 0.074 0.000 1.526 415 Y CB 0.708 39.232 38.460 0.106 0.000 1.284 415 Y HN 0.047 nan 8.280 nan 0.000 0.586 416 L N 4.091 125.120 121.223 -0.324 0.000 2.622 416 L HA 0.266 4.607 4.340 0.002 0.000 0.233 416 L C 0.500 177.103 176.870 -0.446 0.000 1.156 416 L CA 0.692 55.339 54.840 -0.322 0.000 0.866 416 L CB -0.974 40.955 42.059 -0.216 0.000 0.980 416 L HN 0.642 nan 8.230 nan 0.000 0.448 417 A N 2.178 124.556 122.820 -0.737 0.000 2.354 417 A HA 0.593 4.914 4.320 0.002 0.000 0.269 417 A C -2.235 175.274 177.584 -0.124 0.000 1.109 417 A CA -1.334 50.477 52.037 -0.377 0.000 0.800 417 A CB -0.222 18.605 19.000 -0.287 0.000 1.045 417 A HN 0.245 nan 8.150 nan 0.000 0.489 418 P HA 0.278 nan 4.420 nan 0.000 0.274 418 P C -0.340 176.971 177.300 0.018 0.000 1.231 418 P CA -0.207 62.884 63.100 -0.014 0.000 0.790 418 P CB 0.634 32.325 31.700 -0.015 0.000 0.951 419 L N 1.173 122.418 121.223 0.036 0.000 2.476 419 L HA 0.214 4.556 4.340 0.002 0.000 0.255 419 L C 1.035 177.931 176.870 0.043 0.000 1.218 419 L CA 0.185 55.054 54.840 0.048 0.000 0.819 419 L CB 0.058 42.150 42.059 0.056 0.000 1.119 419 L HN 0.387 nan 8.230 nan 0.000 0.485 420 D N 1.368 121.801 120.400 0.054 0.000 2.440 420 D HA 0.215 4.857 4.640 0.002 0.000 0.239 420 D C -1.772 174.600 176.300 0.120 0.000 1.084 420 D CA -2.078 51.964 54.000 0.070 0.000 0.843 420 D CB 1.874 42.707 40.800 0.055 0.000 1.097 420 D HN 0.121 nan 8.370 nan 0.000 0.531 421 P HA -0.149 nan 4.420 nan 0.000 0.217 421 P C 0.124 177.622 177.300 0.329 0.000 1.148 421 P CA 1.186 64.406 63.100 0.201 0.000 0.834 421 P CB 0.274 32.052 31.700 0.130 0.000 0.783 422 N N -2.303 116.561 118.700 0.274 0.000 2.235 422 N HA 0.149 4.890 4.740 0.002 0.000 0.209 422 N C -0.457 175.303 175.510 0.417 0.000 1.122 422 N CA -0.240 53.018 53.050 0.347 0.000 0.845 422 N CB -0.066 38.542 38.487 0.201 0.000 1.004 422 N HN 0.083 nan 8.380 nan 0.000 0.499 423 F N -0.513 119.450 119.950 0.022 0.000 2.518 423 F HA 0.566 5.094 4.527 0.002 0.000 0.323 423 F C 0.937 176.263 175.800 -0.790 0.000 1.129 423 F CA -0.929 56.939 58.000 -0.219 0.000 0.920 423 F CB 1.495 40.413 39.000 -0.136 0.000 1.160 423 F HN -0.089 nan 8.300 nan 0.000 0.440 424 G N 1.852 109.862 108.800 -1.316 0.000 2.570 424 G HA2 0.365 4.326 3.960 0.002 0.000 0.209 424 G HA3 0.365 4.326 3.960 0.002 0.000 0.209 424 G C 0.902 175.293 174.900 -0.847 0.000 1.168 424 G CA 0.246 44.606 45.100 -1.233 0.000 0.831 424 G HN 1.690 nan 8.290 nan 0.000 0.564 425 G N -1.159 106.993 108.800 -1.080 0.000 2.164 425 G HA2 -0.004 3.958 3.960 0.002 0.000 0.212 425 G HA3 -0.004 3.958 3.960 0.002 0.000 0.212 425 G C -0.326 174.440 174.900 -0.222 0.000 1.031 425 G CA -0.009 44.704 45.100 -0.645 0.000 0.730 425 G HN 1.043 nan 8.290 nan 0.000 0.501 426 V N -0.664 119.128 119.914 -0.203 0.000 2.760 426 V HA 0.965 5.087 4.120 0.002 0.000 0.309 426 V C 0.562 176.617 176.094 -0.066 0.000 1.077 426 V CA 0.006 62.263 62.300 -0.071 0.000 0.910 426 V CB 1.996 33.797 31.823 -0.036 0.000 1.008 426 V HN 1.228 nan 8.190 nan 0.000 0.424 427 G N 3.361 112.111 108.800 -0.083 0.000 2.690 427 G HA2 0.876 4.837 3.960 0.002 0.000 0.291 427 G HA3 0.876 4.837 3.960 0.002 0.000 0.291 427 G C -1.449 173.543 174.900 0.153 0.000 1.403 427 G CA -0.966 44.161 45.100 0.045 0.000 0.864 427 G HN 0.865 nan 8.290 nan 0.000 0.480 428 R N -1.762 119.010 120.500 0.454 0.000 2.680 428 R HA 0.792 5.134 4.340 0.002 0.000 0.269 428 R C -1.461 175.038 176.300 0.332 0.000 1.026 428 R CA -0.851 55.493 56.100 0.406 0.000 0.889 428 R CB 1.494 31.969 30.300 0.291 0.000 1.241 428 R HN 0.936 nan 8.270 nan 0.000 0.463 429 C N 2.375 121.734 119.300 0.097 0.000 3.113 429 C HA 0.548 5.009 4.460 0.002 0.000 0.376 429 C C -1.541 173.282 174.990 -0.277 0.000 1.077 429 C CA -0.751 58.103 59.018 -0.273 0.000 1.253 429 C CB 1.479 28.934 27.740 -0.475 0.000 1.637 429 C HN 0.926 nan 8.230 nan 0.000 0.535 430 L N 5.707 126.644 121.223 -0.476 0.000 2.265 430 L HA 0.592 4.933 4.340 0.002 0.000 0.288 430 L C 1.091 177.894 176.870 -0.112 0.000 1.058 430 L CA 0.689 55.383 54.840 -0.243 0.000 0.809 430 L CB 1.641 43.519 42.059 -0.302 0.000 1.179 430 L HN 0.940 nan 8.230 nan 0.000 0.429 431 T N 0.522 115.083 114.554 0.010 0.000 2.903 431 T HA 0.225 4.576 4.350 0.002 0.000 0.314 431 T C 0.135 174.859 174.700 0.040 0.000 1.078 431 T CA -0.531 61.608 62.100 0.067 0.000 1.114 431 T CB 0.429 69.361 68.868 0.106 0.000 0.987 431 T HN 0.689 nan 8.240 nan 0.000 0.548 432 D N 1.057 121.496 120.400 0.065 0.000 2.440 432 D HA 0.198 4.839 4.640 0.002 0.000 0.269 432 D C 1.377 177.719 176.300 0.070 0.000 1.249 432 D CA -0.701 53.334 54.000 0.058 0.000 1.055 432 D CB -0.221 40.621 40.800 0.070 0.000 1.104 432 D HN 0.398 nan 8.370 nan 0.000 0.561 433 S N -1.148 114.592 115.700 0.066 0.000 2.419 433 S HA -0.158 4.313 4.470 0.002 0.000 0.235 433 S C 0.854 175.497 174.600 0.072 0.000 1.019 433 S CA 1.499 59.735 58.200 0.060 0.000 0.982 433 S CB -0.403 62.829 63.200 0.053 0.000 0.789 433 S HN 0.532 nan 8.310 nan 0.000 0.490 434 D N -0.345 120.129 120.400 0.122 0.000 2.339 434 D HA 0.332 4.973 4.640 0.002 0.000 0.217 434 D C 1.190 177.463 176.300 -0.046 0.000 1.050 434 D CA 0.549 54.628 54.000 0.131 0.000 0.856 434 D CB 0.181 41.212 40.800 0.385 0.000 0.922 434 D HN 0.386 nan 8.370 nan 0.000 0.518 435 G N 0.019 108.802 108.800 -0.029 0.000 2.143 435 G HA2 -0.306 3.655 3.960 0.002 0.000 0.249 435 G HA3 -0.306 3.655 3.960 0.002 0.000 0.249 435 G C -0.214 174.591 174.900 -0.158 0.000 0.981 435 G CA -0.252 44.790 45.100 -0.098 0.000 0.665 435 G HN 0.304 nan 8.290 nan 0.000 0.528 436 Y N -0.131 120.192 120.300 0.038 0.000 2.320 436 Y HA 0.630 5.181 4.550 0.002 0.000 0.324 436 Y C 0.606 176.529 175.900 0.038 0.000 1.190 436 Y CA -0.266 57.832 58.100 -0.002 0.000 1.215 436 Y CB 0.945 39.369 38.460 -0.060 0.000 1.221 436 Y HN 0.460 nan 8.280 nan 0.000 0.486 437 Y N -1.103 119.289 120.300 0.153 0.000 2.644 437 Y HA 0.827 5.378 4.550 0.002 0.000 0.338 437 Y C -1.070 174.830 175.900 -0.001 0.000 1.119 437 Y CA -1.481 56.616 58.100 -0.005 0.000 1.060 437 Y CB 1.708 40.151 38.460 -0.030 0.000 1.294 437 Y HN 0.498 nan 8.280 nan 0.000 0.472 438 S N 0.968 116.640 115.700 -0.046 0.000 2.543 438 S HA 0.776 5.247 4.470 0.002 0.000 0.274 438 S C -2.072 172.440 174.600 -0.147 0.000 1.149 438 S CA -0.714 57.463 58.200 -0.039 0.000 0.866 438 S CB 0.964 64.153 63.200 -0.018 0.000 1.111 438 S HN 0.667 nan 8.310 nan 0.000 0.457 439 F N 1.008 121.162 119.950 0.340 0.000 2.593 439 F HA 0.745 5.273 4.527 0.002 0.000 0.320 439 F C 0.376 176.276 175.800 0.166 0.000 1.060 439 F CA -0.777 57.373 58.000 0.249 0.000 0.940 439 F CB 2.059 41.198 39.000 0.231 0.000 1.268 439 F HN 0.729 nan 8.300 nan 0.000 0.475 440 R N 1.255 121.940 120.500 0.309 0.000 2.502 440 R HA 0.647 4.988 4.340 0.002 0.000 0.300 440 R C -1.188 175.227 176.300 0.192 0.000 0.984 440 R CA 0.022 56.234 56.100 0.187 0.000 0.882 440 R CB 1.949 32.302 30.300 0.088 0.000 1.180 440 R HN 0.913 nan 8.270 nan 0.000 0.444 441 T N 2.870 117.537 114.554 0.188 0.000 2.612 441 T HA 0.542 4.894 4.350 0.002 0.000 0.296 441 T C -1.380 173.380 174.700 0.099 0.000 1.148 441 T CA -0.529 61.694 62.100 0.205 0.000 1.077 441 T CB 0.742 69.738 68.868 0.214 0.000 1.591 441 T HN 0.506 nan 8.240 nan 0.000 0.479 442 I N -0.050 120.517 120.570 -0.006 0.000 2.693 442 I HA 0.742 4.914 4.170 0.002 0.000 0.303 442 I C -0.357 175.635 176.117 -0.208 0.000 1.025 442 I CA -1.150 60.049 61.300 -0.168 0.000 1.086 442 I CB 1.412 39.201 38.000 -0.352 0.000 1.268 442 I HN 0.560 nan 8.210 nan 0.000 0.440 443 K N 5.183 125.432 120.400 -0.251 0.000 2.416 443 K HA 0.361 4.683 4.320 0.002 0.000 0.283 443 K C -2.318 174.044 176.600 -0.397 0.000 1.037 443 K CA -1.196 54.842 56.287 -0.415 0.000 0.995 443 K CB 0.448 32.636 32.500 -0.521 0.000 0.938 443 K HN 0.514 nan 8.250 nan 0.000 0.475 444 P HA 0.182 nan 4.420 nan 0.000 0.276 444 P C -0.465 176.673 177.300 -0.271 0.000 1.252 444 P CA -0.533 62.374 63.100 -0.320 0.000 0.802 444 P CB 1.135 32.645 31.700 -0.316 0.000 1.035 445 G N 0.571 109.266 108.800 -0.175 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 445 G C -2.726 172.201 174.900 0.045 0.000 1.155 445 G CA -1.732 43.332 45.100 -0.060 0.000 0.917 445 G HN 0.278 nan 8.290 nan 0.000 0.493 446 P HA 0.113 nan 4.420 nan 0.000 0.271 446 P C -1.272 176.253 177.300 0.374 0.000 1.233 446 P CA 0.194 63.454 63.100 0.267 0.000 0.795 446 P CB 0.283 32.144 31.700 0.267 0.000 0.936 447 Y N 0.579 121.020 120.300 0.234 0.000 2.399 447 Y HA 0.393 4.944 4.550 0.002 0.000 0.327 447 Y C -2.897 172.917 175.900 -0.144 0.000 1.111 447 Y CA -2.585 55.497 58.100 -0.030 0.000 1.047 447 Y CB 1.753 40.244 38.460 0.052 0.000 1.259 447 Y HN 0.236 nan 8.280 nan 0.000 0.434 448 P HA 0.192 nan 4.420 nan 0.000 0.275 448 P C -1.187 175.615 177.300 -0.830 0.000 1.227 448 P CA 0.301 62.587 63.100 -1.356 0.000 0.781 448 P CB 0.805 31.350 31.700 -1.925 0.000 0.906 449 W N 2.177 123.078 121.300 -0.665 0.000 3.167 449 W HA 0.420 5.081 4.660 0.002 0.000 0.324 449 W C -1.009 175.375 176.519 -0.224 0.000 1.230 449 W CA -1.291 55.853 57.345 -0.336 0.000 1.184 449 W CB 0.564 29.993 29.460 -0.052 0.000 1.414 449 W HN 0.226 nan 8.180 nan 0.000 0.551 450 R N 2.887 123.297 120.500 -0.150 0.000 2.612 450 R HA 0.110 4.451 4.340 0.002 0.000 0.273 450 R C -0.129 175.937 176.300 -0.391 0.000 1.376 450 R CA 0.116 56.061 56.100 -0.257 0.000 1.171 450 R CB 0.095 30.328 30.300 -0.112 0.000 1.151 450 R HN 0.531 nan 8.270 nan 0.000 0.560 451 N N 1.054 119.325 118.700 -0.715 0.000 3.039 451 N HA 0.125 4.866 4.740 0.002 0.000 0.188 451 N C 0.586 175.843 175.510 -0.422 0.000 1.310 451 N CA 0.365 52.980 53.050 -0.725 0.000 1.111 451 N CB 0.225 37.821 38.487 -1.486 0.000 1.311 451 N HN 0.366 nan 8.380 nan 0.000 0.490 452 G N -0.418 108.130 108.800 -0.420 0.000 2.557 452 G HA2 0.343 4.304 3.960 0.002 0.000 0.292 452 G HA3 0.343 4.304 3.960 0.002 0.000 0.292 452 G C -1.862 172.902 174.900 -0.227 0.000 1.237 452 G CA -0.767 44.194 45.100 -0.231 0.000 0.978 452 G HN 0.317 nan 8.290 nan 0.000 0.498 453 P HA 0.020 nan 4.420 nan 0.000 0.229 453 P C 0.448 177.690 177.300 -0.097 0.000 1.160 453 P CA 0.910 63.943 63.100 -0.112 0.000 0.777 453 P CB 0.395 32.056 31.700 -0.064 0.000 0.814 454 N N -0.254 118.400 118.700 -0.076 0.000 2.646 454 N HA 0.071 4.813 4.740 0.002 0.000 0.296 454 N C -1.360 174.189 175.510 0.064 0.000 1.886 454 N CA -0.179 52.886 53.050 0.025 0.000 0.855 454 N CB -0.216 38.347 38.487 0.128 0.000 1.336 454 N HN -0.275 nan 8.380 nan 0.000 0.496 455 D N 0.296 120.597 120.400 -0.165 0.000 2.210 455 D HA 0.306 4.948 4.640 0.002 0.000 0.249 455 D C -0.642 175.606 176.300 -0.087 0.000 1.078 455 D CA 0.298 54.229 54.000 -0.116 0.000 0.875 455 D CB 0.592 41.109 40.800 -0.471 0.000 1.175 455 D HN 0.226 nan 8.370 nan 0.000 0.440 456 W N 2.367 123.790 121.300 0.205 0.000 2.715 456 W HA 0.308 4.969 4.660 0.002 0.000 0.331 456 W C 0.210 176.898 176.519 0.282 0.000 1.031 456 W CA -0.918 56.571 57.345 0.241 0.000 1.237 456 W CB 1.030 30.546 29.460 0.093 0.000 1.378 456 W HN -0.097 nan 8.180 nan 0.000 0.454 457 R N 3.234 123.991 120.500 0.429 0.000 2.537 457 R HA 0.225 4.566 4.340 0.002 0.000 0.280 457 R C -2.118 174.355 176.300 0.289 0.000 1.058 457 R CA -1.824 54.391 56.100 0.191 0.000 1.057 457 R CB -0.202 30.134 30.300 0.060 0.000 0.973 457 R HN 0.127 nan 8.270 nan 0.000 0.438 458 P HA 0.013 nan 4.420 nan 0.000 0.271 458 P C -0.578 176.938 177.300 0.359 0.000 1.244 458 P CA -0.266 62.967 63.100 0.222 0.000 0.793 458 P CB 0.394 32.175 31.700 0.135 0.000 0.984 459 A N 1.820 124.801 122.820 0.267 0.000 2.511 459 A HA 0.383 4.704 4.320 0.002 0.000 0.242 459 A C 0.367 178.174 177.584 0.370 0.000 1.069 459 A CA 0.447 52.596 52.037 0.188 0.000 0.763 459 A CB -0.694 18.296 19.000 -0.018 0.000 1.001 459 A HN 0.822 nan 8.150 nan 0.000 0.498 460 H N -0.062 119.059 119.070 0.087 0.000 3.042 460 H HA 0.588 5.145 4.556 0.002 0.000 0.346 460 H C -1.904 173.277 175.328 -0.246 0.000 1.294 460 H CA -1.125 54.833 56.048 -0.151 0.000 1.141 460 H CB 0.743 30.261 29.762 -0.407 0.000 1.872 460 H HN 0.464 nan 8.280 nan 0.000 0.541 461 I N 2.278 122.638 120.570 -0.350 0.000 2.474 461 I HA 0.221 4.392 4.170 0.002 0.000 0.294 461 I C 0.006 175.832 176.117 -0.484 0.000 1.005 461 I CA -0.764 60.318 61.300 -0.364 0.000 1.113 461 I CB 1.834 39.726 38.000 -0.180 0.000 1.289 461 I HN 0.461 nan 8.210 nan 0.000 0.436 462 H N 5.523 124.173 119.070 -0.700 0.000 2.580 462 H HA 0.385 4.943 4.556 0.003 0.000 0.322 462 H C -1.167 173.578 175.328 -0.972 0.000 1.082 462 H CA 0.055 55.483 56.048 -1.032 0.000 1.383 462 H CB 1.401 29.864 29.762 -2.165 0.000 1.450 462 H HN 0.291 nan 8.280 nan 0.000 0.505 463 F N 0.216 119.858 119.950 -0.514 0.000 2.546 463 F HA 0.468 4.997 4.527 0.003 0.000 0.320 463 F C 0.609 176.402 175.800 -0.012 0.000 1.076 463 F CA -0.632 57.233 58.000 -0.226 0.000 0.928 463 F CB 2.425 41.364 39.000 -0.102 0.000 1.189 463 F HN 0.548 nan 8.300 nan 0.000 0.465 464 G N 2.868 111.826 108.800 0.263 0.000 2.666 464 G HA2 0.681 4.642 3.960 0.002 0.000 0.303 464 G HA3 0.681 4.642 3.960 0.002 0.000 0.303 464 G C -1.852 173.169 174.900 0.203 0.000 1.412 464 G CA -0.488 44.768 45.100 0.260 0.000 0.979 464 G HN 0.385 nan 8.290 nan 0.000 0.507 465 I N 1.703 122.376 120.570 0.172 0.000 2.436 465 I HA 0.310 4.482 4.170 0.002 0.000 0.289 465 I C 1.247 177.437 176.117 0.122 0.000 1.010 465 I CA -0.640 60.745 61.300 0.140 0.000 1.098 465 I CB 2.167 40.242 38.000 0.124 0.000 1.266 465 I HN 0.546 nan 8.210 nan 0.000 0.434 466 S N 3.829 119.611 115.700 0.138 0.000 2.341 466 S HA 0.474 4.945 4.470 0.002 0.000 0.216 466 S C 1.142 175.806 174.600 0.107 0.000 1.034 466 S CA 0.441 58.739 58.200 0.163 0.000 0.964 466 S CB -0.639 62.747 63.200 0.311 0.000 0.882 466 S HN 1.418 nan 8.310 nan 0.000 0.469 467 G N 1.901 110.765 108.800 0.106 0.000 2.741 467 G HA2 -0.133 3.829 3.960 0.002 0.000 0.222 467 G HA3 -0.133 3.829 3.960 0.002 0.000 0.222 467 G C -2.174 172.755 174.900 0.049 0.000 1.364 467 G CA -0.262 44.876 45.100 0.063 0.000 0.866 467 G HN 0.376 nan 8.290 nan 0.000 0.555 468 P HA 0.142 nan 4.420 nan 0.000 0.226 468 P C 0.821 178.110 177.300 -0.018 0.000 1.153 468 P CA 1.941 65.073 63.100 0.054 0.000 0.777 468 P CB 0.054 31.861 31.700 0.178 0.000 0.794 469 S N -1.747 113.866 115.700 -0.145 0.000 2.636 469 S HA 0.304 4.775 4.470 0.002 0.000 0.268 469 S C 0.811 175.304 174.600 -0.179 0.000 1.159 469 S CA -0.672 57.423 58.200 -0.174 0.000 0.815 469 S CB 0.031 63.047 63.200 -0.306 0.000 1.130 469 S HN -0.017 nan 8.310 nan 0.000 0.471 470 I N -1.052 119.445 120.570 -0.123 0.000 2.614 470 I HA 0.203 4.374 4.170 0.002 0.000 0.258 470 I C 2.163 178.208 176.117 -0.121 0.000 1.189 470 I CA 1.223 62.474 61.300 -0.081 0.000 1.462 470 I CB -0.661 37.316 38.000 -0.037 0.000 1.092 470 I HN 0.688 nan 8.210 nan 0.000 0.442 471 A N 1.832 124.519 122.820 -0.221 0.000 1.969 471 A HA -0.151 4.170 4.320 0.002 0.000 0.218 471 A C 2.450 179.876 177.584 -0.263 0.000 1.169 471 A CA 2.207 54.095 52.037 -0.248 0.000 0.635 471 A CB -1.159 17.638 19.000 -0.338 0.000 0.810 471 A HN 0.649 nan 8.150 nan 0.000 0.445 472 T N -2.818 111.532 114.554 -0.341 0.000 3.057 472 T HA 0.132 4.484 4.350 0.002 0.000 0.254 472 T C 0.876 175.535 174.700 -0.068 0.000 1.094 472 T CA 0.496 62.478 62.100 -0.197 0.000 1.088 472 T CB -0.320 68.403 68.868 -0.240 0.000 0.934 472 T HN 0.267 nan 8.240 nan 0.000 0.497 473 K N 1.643 122.009 120.400 -0.057 0.000 2.550 473 K HA 0.273 4.594 4.320 0.002 0.000 0.280 473 K C -0.807 175.812 176.600 0.031 0.000 0.987 473 K CA -0.202 56.093 56.287 0.012 0.000 1.048 473 K CB -0.143 32.369 32.500 0.020 0.000 0.879 473 K HN 0.386 nan 8.250 nan 0.000 0.491 474 L N 5.081 126.346 121.223 0.070 0.000 2.472 474 L HA 0.566 4.907 4.340 0.002 0.000 0.260 474 L C -1.552 175.396 176.870 0.129 0.000 0.963 474 L CA -0.499 54.395 54.840 0.091 0.000 0.829 474 L CB 1.724 43.845 42.059 0.103 0.000 1.348 474 L HN 0.767 nan 8.230 nan 0.000 0.408 475 I N 3.148 123.799 120.570 0.135 0.000 2.433 475 I HA 0.632 4.803 4.170 0.002 0.000 0.292 475 I C -0.153 176.047 176.117 0.139 0.000 1.001 475 I CA -0.145 61.258 61.300 0.171 0.000 1.119 475 I CB 2.080 40.209 38.000 0.216 0.000 1.289 475 I HN 0.684 nan 8.210 nan 0.000 0.438 476 T N 4.463 119.089 114.554 0.119 0.000 2.647 476 T HA 0.523 4.875 4.350 0.002 0.000 0.295 476 T C -1.721 172.932 174.700 -0.079 0.000 1.126 476 T CA -0.459 61.673 62.100 0.052 0.000 1.040 476 T CB 1.827 70.751 68.868 0.093 0.000 1.472 476 T HN 0.598 nan 8.240 nan 0.000 0.500 477 Q N 0.918 120.578 119.800 -0.233 0.000 2.315 477 Q HA 0.560 4.901 4.340 0.002 0.000 0.273 477 Q C -1.488 174.031 176.000 -0.803 0.000 1.053 477 Q CA -0.644 54.816 55.803 -0.572 0.000 0.817 477 Q CB 3.011 31.262 28.738 -0.811 0.000 1.326 477 Q HN 0.626 nan 8.270 nan 0.000 0.423 478 L N 2.199 122.844 121.223 -0.964 0.000 2.307 478 L HA 0.562 4.904 4.340 0.002 0.000 0.282 478 L C -1.628 174.560 176.870 -1.137 0.000 1.051 478 L CA -0.413 53.675 54.840 -1.253 0.000 0.804 478 L CB 0.560 41.802 42.059 -1.362 0.000 1.197 478 L HN 0.606 nan 8.230 nan 0.000 0.431 479 Y N 3.032 122.990 120.300 -0.571 0.000 2.598 479 Y HA 0.531 5.082 4.550 0.003 0.000 0.340 479 Y C -0.695 174.852 175.900 -0.588 0.000 1.038 479 Y CA -0.638 57.233 58.100 -0.382 0.000 1.100 479 Y CB 1.622 39.978 38.460 -0.174 0.000 1.281 479 Y HN 0.343 nan 8.280 nan 0.000 0.488 480 F N 0.245 120.199 119.950 0.005 0.000 2.422 480 F HA 0.287 4.815 4.527 0.002 0.000 0.333 480 F C 0.431 176.259 175.800 0.047 0.000 1.095 480 F CA -1.258 56.690 58.000 -0.087 0.000 1.038 480 F CB 1.182 40.016 39.000 -0.277 0.000 1.156 480 F HN 0.430 nan 8.300 nan 0.000 0.483 481 E N 1.552 121.915 120.200 0.271 0.000 2.694 481 E HA 0.240 4.592 4.350 0.002 0.000 0.250 481 E C 1.130 177.849 176.600 0.198 0.000 0.963 481 E CA 1.166 57.705 56.400 0.231 0.000 0.949 481 E CB 0.037 29.910 29.700 0.287 0.000 0.911 481 E HN 0.907 nan 8.360 nan 0.000 0.500 482 G N 4.146 113.020 108.800 0.124 0.000 2.199 482 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 482 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 482 G C 0.084 175.023 174.900 0.066 0.000 0.982 482 G CA 0.082 45.234 45.100 0.086 0.000 0.632 482 G HN 0.730 nan 8.290 nan 0.000 0.529 483 D N 1.759 122.209 120.400 0.083 0.000 2.479 483 D HA 0.211 4.853 4.640 0.002 0.000 0.257 483 D C 0.135 176.447 176.300 0.021 0.000 1.230 483 D CA -0.815 53.221 54.000 0.060 0.000 0.912 483 D CB 1.194 42.056 40.800 0.103 0.000 1.130 483 D HN 0.254 nan 8.370 nan 0.000 0.515 484 P HA -0.101 nan 4.420 nan 0.000 0.223 484 P C 1.769 179.059 177.300 -0.016 0.000 1.151 484 P CA 0.574 63.667 63.100 -0.011 0.000 0.787 484 P CB 0.313 32.002 31.700 -0.018 0.000 0.788 485 L N -1.055 120.163 121.223 -0.008 0.000 2.291 485 L HA -0.087 4.255 4.340 0.002 0.000 0.214 485 L C 2.612 179.461 176.870 -0.035 0.000 1.120 485 L CA 0.686 55.528 54.840 0.004 0.000 0.799 485 L CB -0.745 41.342 42.059 0.048 0.000 0.925 485 L HN -0.130 nan 8.230 nan 0.000 0.446 486 I N 0.699 121.221 120.570 -0.081 0.000 2.087 486 I HA -0.270 3.902 4.170 0.002 0.000 0.240 486 I C -0.357 175.660 176.117 -0.166 0.000 1.054 486 I CA 1.739 62.926 61.300 -0.189 0.000 1.311 486 I CB -1.529 36.355 38.000 -0.193 0.000 1.024 486 I HN 0.264 nan 8.210 nan 0.000 0.402 487 P HA -0.088 nan 4.420 nan 0.000 0.237 487 P C 1.223 178.493 177.300 -0.049 0.000 1.178 487 P CA 1.358 64.414 63.100 -0.074 0.000 0.766 487 P CB -0.095 31.576 31.700 -0.049 0.000 0.876 488 M N -2.623 116.958 119.600 -0.032 0.000 2.382 488 M HA 0.144 4.625 4.480 0.002 0.000 0.247 488 M C 0.725 177.042 176.300 0.029 0.000 1.104 488 M CA -0.045 55.258 55.300 0.005 0.000 1.030 488 M CB -0.300 32.318 32.600 0.031 0.000 1.424 488 M HN -0.144 nan 8.290 nan 0.000 0.486 489 C N 4.052 123.349 119.300 -0.004 0.000 2.482 489 C HA 0.258 4.719 4.460 0.002 0.000 0.378 489 C C -1.096 173.899 174.990 0.010 0.000 1.284 489 C CA -1.269 57.765 59.018 0.027 0.000 1.826 489 C CB 0.496 28.195 27.740 -0.068 0.000 2.473 489 C HN 0.244 nan 8.230 nan 0.000 0.562 490 P HA -0.060 nan 4.420 nan 0.000 0.220 490 P C 1.335 178.644 177.300 0.015 0.000 1.148 490 P CA 1.459 64.616 63.100 0.096 0.000 0.803 490 P CB 0.068 31.883 31.700 0.191 0.000 0.782 491 I N -1.599 118.907 120.570 -0.107 0.000 2.353 491 I HA -0.155 4.017 4.170 0.002 0.000 0.248 491 I C 2.137 178.151 176.117 -0.172 0.000 1.119 491 I CA 1.018 62.133 61.300 -0.308 0.000 1.417 491 I CB -0.558 37.114 38.000 -0.547 0.000 1.078 491 I HN -0.175 nan 8.210 nan 0.000 0.421 492 V N 1.065 120.868 119.914 -0.185 0.000 2.261 492 V HA -0.280 3.841 4.120 0.002 0.000 0.246 492 V C 2.164 178.178 176.094 -0.133 0.000 1.047 492 V CA 1.814 63.985 62.300 -0.215 0.000 1.015 492 V CB -0.615 30.986 31.823 -0.370 0.000 0.642 492 V HN 0.363 nan 8.190 nan 0.000 0.446 493 K N 0.836 121.177 120.400 -0.098 0.000 2.585 493 K HA -0.103 4.219 4.320 0.002 0.000 0.194 493 K C 2.139 178.724 176.600 -0.025 0.000 1.037 493 K CA 1.152 57.404 56.287 -0.058 0.000 0.964 493 K CB -0.256 32.225 32.500 -0.031 0.000 0.787 493 K HN 0.674 nan 8.250 nan 0.000 0.488 494 S N 0.598 116.287 115.700 -0.018 0.000 2.423 494 S HA -0.062 4.410 4.470 0.002 0.000 0.231 494 S C 0.913 175.512 174.600 -0.002 0.000 1.014 494 S CA 0.350 58.569 58.200 0.031 0.000 0.965 494 S CB -0.275 62.965 63.200 0.068 0.000 0.785 494 S HN 0.167 nan 8.310 nan 0.000 0.495 495 I N 2.289 122.827 120.570 -0.053 0.000 2.308 495 I HA 0.271 4.442 4.170 0.002 0.000 0.293 495 I C 1.554 177.601 176.117 -0.117 0.000 1.078 495 I CA -0.264 60.970 61.300 -0.111 0.000 1.292 495 I CB 0.889 38.782 38.000 -0.179 0.000 1.423 495 I HN 0.252 nan 8.210 nan 0.000 0.493 496 A N 5.800 128.565 122.820 -0.093 0.000 1.877 496 A HA -0.208 4.113 4.320 0.002 0.000 0.216 496 A C 1.213 178.742 177.584 -0.092 0.000 1.186 496 A CA 1.177 53.174 52.037 -0.067 0.000 0.620 496 A CB -0.437 18.548 19.000 -0.025 0.000 0.822 496 A HN 0.816 nan 8.150 nan 0.000 0.443 497 N N 0.351 118.958 118.700 -0.155 0.000 2.458 497 N HA 0.184 4.925 4.740 0.002 0.000 0.270 497 N C -1.765 173.621 175.510 -0.206 0.000 1.102 497 N CA -1.554 51.405 53.050 -0.152 0.000 0.967 497 N CB 1.367 39.771 38.487 -0.138 0.000 1.078 497 N HN 0.043 nan 8.380 nan 0.000 0.471 498 P HA -0.135 nan 4.420 nan 0.000 0.222 498 P C 0.176 177.419 177.300 -0.095 0.000 1.147 498 P CA 1.287 64.330 63.100 -0.096 0.000 0.790 498 P CB 0.306 31.977 31.700 -0.047 0.000 0.780 499 E N 0.188 120.344 120.200 -0.074 0.000 2.152 499 E HA -0.039 4.313 4.350 0.002 0.000 0.192 499 E C 2.278 178.812 176.600 -0.110 0.000 0.983 499 E CA 1.024 57.434 56.400 0.016 0.000 0.818 499 E CB -0.503 29.323 29.700 0.210 0.000 0.758 499 E HN 0.193 nan 8.360 nan 0.000 0.467 500 A N 0.732 123.200 122.820 -0.588 0.000 1.930 500 A HA -0.110 4.211 4.320 0.002 0.000 0.217 500 A C 2.420 179.776 177.584 -0.380 0.000 1.175 500 A CA 0.862 52.333 52.037 -0.943 0.000 0.627 500 A CB -0.496 17.453 19.000 -1.752 0.000 0.815 500 A HN 0.123 nan 8.150 nan 0.000 0.443 501 V N 0.132 119.885 119.914 -0.268 0.000 2.407 501 V HA -0.261 3.860 4.120 0.002 0.000 0.248 501 V C 2.681 178.747 176.094 -0.047 0.000 1.055 501 V CA 1.980 64.196 62.300 -0.141 0.000 1.049 501 V CB -0.697 31.045 31.823 -0.136 0.000 0.662 501 V HN 0.529 nan 8.190 nan 0.000 0.455 502 Q N -0.274 119.505 119.800 -0.036 0.000 2.170 502 Q HA -0.222 4.120 4.340 0.002 0.000 0.203 502 Q C 2.249 178.282 176.000 0.055 0.000 0.976 502 Q CA 1.456 57.270 55.803 0.020 0.000 0.858 502 Q CB -0.383 28.373 28.738 0.031 0.000 0.907 502 Q HN 0.691 nan 8.270 nan 0.000 0.433 503 Q N -0.211 119.618 119.800 0.048 0.000 2.364 503 Q HA -0.037 4.304 4.340 0.002 0.000 0.207 503 Q C 1.603 177.672 176.000 0.114 0.000 0.970 503 Q CA 0.595 56.435 55.803 0.062 0.000 0.888 503 Q CB 0.145 28.931 28.738 0.081 0.000 0.951 503 Q HN 0.371 nan 8.270 nan 0.000 0.469 504 L N 0.266 121.587 121.223 0.164 0.000 2.607 504 L HA 0.211 4.552 4.340 0.002 0.000 0.228 504 L C 0.444 177.463 176.870 0.248 0.000 1.123 504 L CA -0.171 54.844 54.840 0.291 0.000 0.890 504 L CB 0.327 42.524 42.059 0.230 0.000 1.103 504 L HN 0.078 nan 8.230 nan 0.000 0.468 505 I N 1.054 121.742 120.570 0.196 0.000 2.312 505 I HA 0.274 4.446 4.170 0.002 0.000 0.291 505 I C 0.645 176.851 176.117 0.148 0.000 1.031 505 I CA -0.355 61.016 61.300 0.119 0.000 1.293 505 I CB 1.215 39.275 38.000 0.099 0.000 1.403 505 I HN -0.032 nan 8.210 nan 0.000 0.484 506 A N 7.929 130.761 122.820 0.019 0.000 2.401 506 A HA 0.434 4.755 4.320 0.002 0.000 0.259 506 A C -0.086 177.664 177.584 0.276 0.000 1.103 506 A CA -0.532 51.588 52.037 0.139 0.000 0.789 506 A CB 0.371 19.331 19.000 -0.067 0.000 1.035 506 A HN 0.579 nan 8.150 nan 0.000 0.491 507 K N 1.958 122.522 120.400 0.274 0.000 2.159 507 K HA 0.334 4.655 4.320 0.002 0.000 0.266 507 K C -0.498 176.134 176.600 0.053 0.000 0.975 507 K CA -0.878 55.524 56.287 0.191 0.000 0.865 507 K CB 1.761 34.319 32.500 0.097 0.000 1.087 507 K HN 0.592 nan 8.250 nan 0.000 0.446 508 L N 2.173 123.335 121.223 -0.102 0.000 2.525 508 L HA -0.037 4.304 4.340 0.002 0.000 0.278 508 L C -0.167 176.546 176.870 -0.260 0.000 1.218 508 L CA 0.929 55.457 54.840 -0.520 0.000 0.878 508 L CB 0.022 41.912 42.059 -0.282 0.000 1.127 508 L HN 0.573 nan 8.230 nan 0.000 0.492 509 D N 4.556 124.785 120.400 -0.285 0.000 2.378 509 D HA 0.189 4.830 4.640 0.002 0.000 0.265 509 D C 0.730 176.967 176.300 -0.106 0.000 1.229 509 D CA -0.382 53.545 54.000 -0.122 0.000 0.914 509 D CB 0.641 41.404 40.800 -0.062 0.000 1.140 509 D HN 0.492 nan 8.370 nan 0.000 0.516 510 M N 1.342 120.889 119.600 -0.087 0.000 2.279 510 M HA -0.095 4.387 4.480 0.002 0.000 0.264 510 M C 1.205 177.480 176.300 -0.041 0.000 1.062 510 M CA 0.782 56.045 55.300 -0.062 0.000 1.099 510 M CB -0.707 31.863 32.600 -0.049 0.000 1.394 510 M HN 0.378 nan 8.290 nan 0.000 0.426 511 N N 0.712 119.390 118.700 -0.037 0.000 2.289 511 N HA -0.150 4.591 4.740 0.002 0.000 0.184 511 N C 1.184 176.678 175.510 -0.028 0.000 1.016 511 N CA 1.086 54.119 53.050 -0.028 0.000 0.872 511 N CB -0.459 38.013 38.487 -0.025 0.000 0.973 511 N HN 0.391 nan 8.380 nan 0.000 0.433 512 N N 0.312 118.995 118.700 -0.028 0.000 2.325 512 N HA 0.152 4.893 4.740 0.002 0.000 0.182 512 N C -0.029 175.475 175.510 -0.009 0.000 1.088 512 N CA -0.122 52.916 53.050 -0.021 0.000 0.879 512 N CB 0.239 38.717 38.487 -0.015 0.000 0.983 512 N HN 0.173 nan 8.380 nan 0.000 0.471 513 A N 0.285 123.096 122.820 -0.015 0.000 2.406 513 A HA 0.294 4.616 4.320 0.002 0.000 0.243 513 A C -0.125 177.459 177.584 -0.000 0.000 1.082 513 A CA -0.123 51.911 52.037 -0.005 0.000 0.786 513 A CB 0.121 19.111 19.000 -0.016 0.000 1.029 513 A HN 0.216 nan 8.150 nan 0.000 0.495 514 N N 1.647 120.351 118.700 0.008 0.000 2.501 514 N HA 0.398 5.140 4.740 0.002 0.000 0.245 514 N C -2.881 172.632 175.510 0.005 0.000 0.974 514 N CA -1.537 51.518 53.050 0.008 0.000 0.941 514 N CB 1.050 39.546 38.487 0.014 0.000 1.122 514 N HN 0.276 nan 8.380 nan 0.000 0.507 515 P HA -0.003 nan 4.420 nan 0.000 0.264 515 P C 0.415 177.716 177.300 0.002 0.000 1.183 515 P CA 0.144 63.243 63.100 -0.001 0.000 0.763 515 P CB 0.396 32.095 31.700 -0.003 0.000 0.807 516 M N -0.482 119.119 119.600 0.001 0.000 2.818 516 M HA -0.237 4.244 4.480 0.002 0.000 0.194 516 M C 0.250 176.553 176.300 0.005 0.000 0.586 516 M CA 1.312 56.614 55.300 0.002 0.000 0.664 516 M CB -2.276 30.325 32.600 0.002 0.000 2.418 516 M HN 0.492 nan 8.290 nan 0.000 0.517 517 D N -0.309 120.095 120.400 0.007 0.000 3.118 517 D HA 0.267 4.908 4.640 0.002 0.000 0.222 517 D C 0.229 176.538 176.300 0.015 0.000 1.470 517 D CA 1.640 55.647 54.000 0.011 0.000 1.347 517 D CB 0.810 41.618 40.800 0.013 0.000 1.221 517 D HN 0.605 nan 8.370 nan 0.000 0.326 518 C N 0.493 119.805 119.300 0.021 0.000 3.239 518 C HA 0.760 5.221 4.460 0.002 0.000 0.317 518 C C -0.012 174.998 174.990 0.033 0.000 1.310 518 C CA -1.263 57.775 59.018 0.032 0.000 1.371 518 C CB 0.340 28.109 27.740 0.047 0.000 1.714 518 C HN 0.332 nan 8.230 nan 0.000 0.473 519 L N 1.591 122.843 121.223 0.047 0.000 2.567 519 L HA 0.803 5.144 4.340 0.002 0.000 0.238 519 L C 0.662 177.569 176.870 0.061 0.000 1.168 519 L CA -0.021 54.839 54.840 0.033 0.000 0.817 519 L CB 1.116 43.202 42.059 0.044 0.000 1.409 519 L HN 1.123 nan 8.230 nan 0.000 0.502 520 A N -0.109 122.706 122.820 -0.008 0.000 2.547 520 A HA 0.683 5.004 4.320 0.002 0.000 0.297 520 A C -1.980 175.535 177.584 -0.116 0.000 1.056 520 A CA -0.349 51.713 52.037 0.043 0.000 0.688 520 A CB 1.165 20.183 19.000 0.030 0.000 1.282 520 A HN 0.464 nan 8.150 nan 0.000 0.400 521 Y N 0.112 120.498 120.300 0.143 0.000 2.462 521 Y HA 0.718 5.269 4.550 0.002 0.000 0.346 521 Y C 0.286 176.267 175.900 0.136 0.000 0.976 521 Y CA -0.427 57.764 58.100 0.153 0.000 1.044 521 Y CB 2.273 40.861 38.460 0.213 0.000 1.230 521 Y HN 0.794 nan 8.280 nan 0.000 0.455 522 R N 2.700 123.341 120.500 0.234 0.000 2.387 522 R HA 0.564 4.905 4.340 0.002 0.000 0.314 522 R C -2.279 174.184 176.300 0.271 0.000 0.958 522 R CA -0.531 55.678 56.100 0.182 0.000 0.846 522 R CB 0.510 30.867 30.300 0.096 0.000 1.147 522 R HN 0.555 nan 8.270 nan 0.000 0.447 523 F N 4.356 124.337 119.950 0.051 0.000 2.828 523 F HA 0.400 4.928 4.527 0.002 0.000 0.355 523 F C -1.342 174.484 175.800 0.043 0.000 1.200 523 F CA -0.893 57.111 58.000 0.007 0.000 1.062 523 F CB 1.190 40.145 39.000 -0.074 0.000 1.351 523 F HN 0.552 nan 8.300 nan 0.000 0.504 524 D N 6.297 126.474 120.400 -0.371 0.000 2.210 524 D HA 0.474 5.115 4.640 0.002 0.000 0.249 524 D C -0.208 175.759 176.300 -0.554 0.000 1.062 524 D CA 0.218 54.032 54.000 -0.311 0.000 0.891 524 D CB 2.290 42.984 40.800 -0.176 0.000 1.186 524 D HN 0.400 nan 8.370 nan 0.000 0.432 525 I N 0.995 121.358 120.570 -0.344 0.000 2.474 525 I HA 0.290 4.462 4.170 0.002 0.000 0.294 525 I C -0.515 175.517 176.117 -0.142 0.000 1.005 525 I CA -0.944 60.175 61.300 -0.302 0.000 1.113 525 I CB 2.182 40.057 38.000 -0.208 0.000 1.289 525 I HN -0.067 nan 8.210 nan 0.000 0.436 526 V N 6.634 126.486 119.914 -0.102 0.000 2.407 526 V HA 0.454 4.575 4.120 0.002 0.000 0.291 526 V C 0.055 176.149 176.094 -0.000 0.000 1.018 526 V CA -0.559 61.712 62.300 -0.048 0.000 0.842 526 V CB 1.372 33.162 31.823 -0.055 0.000 0.996 526 V HN 0.482 nan 8.190 nan 0.000 0.426 527 L N 3.469 124.705 121.223 0.021 0.000 2.400 527 L HA 0.614 4.955 4.340 0.002 0.000 0.264 527 L C 0.755 177.666 176.870 0.069 0.000 1.061 527 L CA -1.047 53.825 54.840 0.054 0.000 0.799 527 L CB 0.947 43.041 42.059 0.057 0.000 1.240 527 L HN 0.528 nan 8.230 nan 0.000 0.461 528 R N 0.350 120.908 120.500 0.096 0.000 2.566 528 R HA 0.058 4.399 4.340 0.002 0.000 0.273 528 R C 0.306 176.726 176.300 0.200 0.000 0.981 528 R CA 0.077 56.257 56.100 0.132 0.000 1.091 528 R CB 0.014 30.420 30.300 0.176 0.000 0.924 528 R HN 0.815 nan 8.270 nan 0.000 0.411 529 G N 1.703 110.558 108.800 0.091 0.000 2.432 529 G HA2 -0.022 3.939 3.960 0.002 0.000 0.239 529 G HA3 -0.022 3.939 3.960 0.002 0.000 0.239 529 G C -0.626 174.478 174.900 0.339 0.000 1.291 529 G CA -0.320 44.860 45.100 0.133 0.000 0.863 529 G HN 0.555 nan 8.290 nan 0.000 0.560 530 Q N 0.421 120.421 119.800 0.333 0.000 2.322 530 Q HA 0.528 4.869 4.340 0.002 0.000 0.265 530 Q C 0.159 176.058 176.000 -0.167 0.000 0.985 530 Q CA -0.879 54.861 55.803 -0.105 0.000 0.849 530 Q CB 1.097 29.802 28.738 -0.055 0.000 1.274 530 Q HN 0.770 nan 8.270 nan 0.000 0.449 531 R N 0.111 120.426 120.500 -0.308 0.000 2.867 531 R HA 0.764 5.105 4.340 0.002 0.000 0.268 531 R C -1.115 174.987 176.300 -0.329 0.000 1.014 531 R CA -0.886 55.015 56.100 -0.331 0.000 0.946 531 R CB 0.753 30.874 30.300 -0.298 0.000 1.208 531 R HN 0.360 nan 8.270 nan 0.000 0.477 532 K N 0.533 120.762 120.400 -0.285 0.000 2.185 532 K HA 0.264 4.585 4.320 0.002 0.000 0.271 532 K C 0.298 176.731 176.600 -0.279 0.000 1.013 532 K CA -0.063 56.084 56.287 -0.232 0.000 0.943 532 K CB 0.413 32.810 32.500 -0.172 0.000 0.998 532 K HN 0.787 nan 8.250 nan 0.000 0.468 533 T N -0.190 114.237 114.554 -0.211 0.000 2.900 533 T HA 0.465 4.816 4.350 0.002 0.000 0.307 533 T C 0.050 174.675 174.700 -0.125 0.000 1.065 533 T CA 0.241 62.228 62.100 -0.189 0.000 1.105 533 T CB 0.079 68.891 68.868 -0.094 0.000 0.979 533 T HN 1.128 nan 8.240 nan 0.000 0.544 534 H N -0.807 118.228 119.070 -0.058 0.000 3.046 534 H HA 0.447 5.004 4.556 0.002 0.000 0.363 534 H C -0.359 174.970 175.328 0.002 0.000 1.203 534 H CA -2.562 53.405 56.048 -0.135 0.000 1.169 534 H CB -0.312 29.373 29.762 -0.127 0.000 1.851 534 H HN 0.558 nan 8.280 nan 0.000 0.546 535 F N -0.770 119.252 119.950 0.121 0.000 3.105 535 F HA -0.270 4.259 4.527 0.002 0.000 0.280 535 F C 0.678 176.513 175.800 0.059 0.000 0.894 535 F CA 1.315 59.339 58.000 0.039 0.000 0.992 535 F CB -1.596 37.379 39.000 -0.041 0.000 1.047 535 F HN 0.716 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.298 120.200 0.163 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.473 56.400 0.121 0.000 0.976 536 E CB 0.000 29.746 29.700 0.076 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440