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 1yko_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N 0.195 123.015 122.820 -0.000 0.000 2.293 302 A HA 0.723 5.044 4.320 0.002 0.000 0.302 302 A C 0.196 177.784 177.584 0.007 0.000 1.119 302 A CA 0.368 52.408 52.037 0.004 0.000 0.823 302 A CB 0.560 19.563 19.000 0.004 0.000 1.097 302 A HN 0.970 nan 8.150 nan 0.000 0.491 303 Q N 0.203 120.009 119.800 0.008 0.000 2.348 303 Q HA 0.551 4.892 4.340 0.002 0.000 0.271 303 Q C -0.946 175.060 176.000 0.011 0.000 1.067 303 Q CA -0.375 55.431 55.803 0.006 0.000 0.839 303 Q CB 1.151 29.888 28.738 -0.002 0.000 1.354 303 Q HN 0.857 nan 8.270 nan 0.000 0.447 304 D N 0.161 120.566 120.400 0.007 0.000 2.453 304 D HA 0.245 4.886 4.640 0.002 0.000 0.223 304 D C 0.145 176.436 176.300 -0.015 0.000 1.183 304 D CA 0.200 54.205 54.000 0.009 0.000 0.933 304 D CB 0.117 40.925 40.800 0.012 0.000 1.038 304 D HN 0.645 nan 8.370 nan 0.000 0.513 305 N N 0.480 119.163 118.700 -0.029 0.000 2.113 305 N HA 0.115 4.856 4.740 0.002 0.000 0.223 305 N C -0.628 174.815 175.510 -0.112 0.000 1.310 305 N CA -0.487 52.525 53.050 -0.063 0.000 0.896 305 N CB 0.855 39.308 38.487 -0.056 0.000 1.097 305 N HN 0.009 nan 8.380 nan 0.000 0.507 306 S N 0.204 115.831 115.700 -0.121 0.000 2.568 306 S HA 0.620 5.091 4.470 0.002 0.000 0.302 306 S C -0.734 173.685 174.600 -0.302 0.000 1.082 306 S CA -0.811 57.229 58.200 -0.266 0.000 1.009 306 S CB 1.704 64.698 63.200 -0.343 0.000 1.069 306 S HN 0.074 nan 8.310 nan 0.000 0.500 307 R N 0.843 121.064 120.500 -0.465 0.000 2.686 307 R HA 0.553 4.894 4.340 0.002 0.000 0.283 307 R C -1.727 174.246 176.300 -0.545 0.000 0.978 307 R CA -0.524 55.383 56.100 -0.322 0.000 0.897 307 R CB 1.151 31.336 30.300 -0.190 0.000 1.192 307 R HN 0.560 nan 8.270 nan 0.000 0.457 308 F N 0.385 120.349 119.950 0.023 0.000 2.495 308 F HA 0.343 4.871 4.527 0.001 0.000 0.327 308 F C 0.620 176.446 175.800 0.043 0.000 1.103 308 F CA -1.091 56.935 58.000 0.043 0.000 0.949 308 F CB 1.636 40.658 39.000 0.037 0.000 1.142 308 F HN 0.005 nan 8.300 nan 0.000 0.457 309 V N 5.029 125.066 119.914 0.204 0.000 2.557 309 V HA -0.084 4.037 4.120 0.002 0.000 0.301 309 V C 0.600 176.761 176.094 0.111 0.000 1.026 309 V CA -0.198 62.168 62.300 0.111 0.000 1.137 309 V CB -0.363 31.475 31.823 0.025 0.000 0.917 309 V HN 0.349 nan 8.190 nan 0.000 0.484 310 I N 5.651 126.270 120.570 0.082 0.000 2.775 310 I HA 0.060 4.231 4.170 0.002 0.000 0.290 310 I C 1.131 177.289 176.117 0.068 0.000 1.203 310 I CA 0.444 61.788 61.300 0.075 0.000 1.433 310 I CB -0.346 37.690 38.000 0.060 0.000 1.354 310 I HN 0.628 nan 8.210 nan 0.000 0.579 311 R N 3.583 124.132 120.500 0.081 0.000 2.537 311 R HA 0.004 4.344 4.340 0.002 0.000 0.280 311 R C -0.035 176.347 176.300 0.137 0.000 1.058 311 R CA -0.272 55.899 56.100 0.120 0.000 1.057 311 R CB 0.346 30.700 30.300 0.089 0.000 0.973 311 R HN 0.465 nan 8.270 nan 0.000 0.438 312 D N 2.739 123.252 120.400 0.188 0.000 2.441 312 D HA 0.051 4.692 4.640 0.002 0.000 0.221 312 D C 0.394 176.876 176.300 0.304 0.000 1.156 312 D CA -0.091 54.015 54.000 0.177 0.000 0.896 312 D CB 0.565 41.421 40.800 0.093 0.000 1.028 312 D HN 0.356 nan 8.370 nan 0.000 0.509 313 R N 2.508 123.138 120.500 0.216 0.000 2.328 313 R HA 0.087 4.427 4.340 0.002 0.000 0.200 313 R C 0.770 177.183 176.300 0.188 0.000 0.983 313 R CA 0.096 56.320 56.100 0.207 0.000 1.062 313 R CB 0.325 30.695 30.300 0.117 0.000 0.956 313 R HN 0.298 nan 8.270 nan 0.000 0.479 314 N N -0.653 118.164 118.700 0.196 0.000 2.322 314 N HA -0.077 4.664 4.740 0.002 0.000 0.181 314 N C 0.827 176.460 175.510 0.204 0.000 1.088 314 N CA 0.348 53.495 53.050 0.161 0.000 0.885 314 N CB 0.265 38.833 38.487 0.134 0.000 1.013 314 N HN 0.391 nan 8.380 nan 0.000 0.472 315 W N 1.650 122.967 121.300 0.029 0.000 2.525 315 W HA 0.039 4.698 4.660 -0.001 0.000 0.288 315 W C 0.347 176.826 176.519 -0.066 0.000 1.200 315 W CA 0.618 57.937 57.345 -0.043 0.000 1.349 315 W CB -0.077 29.322 29.460 -0.101 0.000 1.102 315 W HN -0.021 nan 8.180 nan 0.000 0.558 316 H N 1.473 120.642 119.070 0.165 0.000 2.671 316 H HA 0.116 4.673 4.556 0.002 0.000 0.372 316 H C -1.747 173.585 175.328 0.006 0.000 1.227 316 H CA -0.747 55.336 56.048 0.059 0.000 1.426 316 H CB 0.190 30.020 29.762 0.114 0.000 1.480 316 H HN -0.133 nan 8.280 nan 0.000 0.611 317 P HA 0.033 nan 4.420 nan 0.000 0.272 317 P C -0.036 177.322 177.300 0.097 0.000 1.223 317 P CA -0.373 62.773 63.100 0.076 0.000 0.784 317 P CB 1.188 32.931 31.700 0.071 0.000 0.923 318 K N 1.165 121.609 120.400 0.073 0.000 2.138 318 K HA 0.266 4.587 4.320 0.002 0.000 0.251 318 K C 1.504 178.144 176.600 0.066 0.000 1.015 318 K CA -0.269 56.059 56.287 0.067 0.000 0.917 318 K CB 0.449 32.980 32.500 0.053 0.000 1.021 318 K HN 0.443 nan 8.250 nan 0.000 0.485 319 A N 1.586 124.437 122.820 0.051 0.000 1.873 319 A HA -0.114 4.207 4.320 0.002 0.000 0.215 319 A C 0.839 178.442 177.584 0.032 0.000 1.186 319 A CA 1.068 53.129 52.037 0.040 0.000 0.616 319 A CB -0.167 18.848 19.000 0.025 0.000 0.823 319 A HN 0.436 nan 8.150 nan 0.000 0.442 320 L N 1.882 123.122 121.223 0.028 0.000 2.259 320 L HA 0.448 4.789 4.340 0.002 0.000 0.288 320 L C -0.173 176.718 176.870 0.036 0.000 1.051 320 L CA 0.554 55.406 54.840 0.019 0.000 0.824 320 L CB 0.820 42.886 42.059 0.011 0.000 1.206 320 L HN 0.229 nan 8.230 nan 0.000 0.429 321 T N 2.466 117.050 114.554 0.051 0.000 3.141 321 T HA 0.401 4.752 4.350 0.002 0.000 0.377 321 T C -1.954 172.795 174.700 0.082 0.000 1.258 321 T CA -1.552 60.596 62.100 0.080 0.000 1.263 321 T CB 0.962 69.909 68.868 0.132 0.000 1.066 321 T HN 0.347 nan 8.240 nan 0.000 0.546 322 P HA -0.183 nan 4.420 nan 0.000 0.219 322 P C 1.053 178.383 177.300 0.050 0.000 1.153 322 P CA 1.273 64.391 63.100 0.032 0.000 0.865 322 P CB 0.110 31.821 31.700 0.017 0.000 0.788 323 D N -2.868 117.577 120.400 0.075 0.000 2.218 323 D HA -0.140 4.501 4.640 0.002 0.000 0.204 323 D C 0.588 176.983 176.300 0.158 0.000 0.976 323 D CA 0.889 54.936 54.000 0.078 0.000 0.853 323 D CB -0.599 40.239 40.800 0.063 0.000 0.939 323 D HN 0.227 nan 8.370 nan 0.000 0.481 324 Y N 2.342 122.677 120.300 0.059 0.000 2.751 324 Y HA 0.185 4.736 4.550 0.002 0.000 0.333 324 Y C 1.057 177.006 175.900 0.082 0.000 1.122 324 Y CA -1.129 57.051 58.100 0.134 0.000 1.367 324 Y CB -0.304 38.251 38.460 0.158 0.000 1.242 324 Y HN -0.242 nan 8.280 nan 0.000 0.505 325 K N 1.480 121.949 120.400 0.115 0.000 2.089 325 K HA -0.195 4.126 4.320 0.002 0.000 0.210 325 K C 1.488 178.018 176.600 -0.116 0.000 1.048 325 K CA 2.309 58.582 56.287 -0.023 0.000 0.926 325 K CB -0.041 32.441 32.500 -0.031 0.000 0.714 325 K HN 0.537 nan 8.250 nan 0.000 0.448 326 T N 0.638 115.069 114.554 -0.204 0.000 2.962 326 T HA -0.106 4.245 4.350 0.002 0.000 0.270 326 T C 1.962 176.468 174.700 -0.324 0.000 1.088 326 T CA 1.424 63.380 62.100 -0.241 0.000 1.127 326 T CB -0.202 68.549 68.868 -0.195 0.000 0.883 326 T HN 0.374 nan 8.240 nan 0.000 0.493 327 S N 0.997 116.410 115.700 -0.478 0.000 2.515 327 S HA 0.068 4.539 4.470 0.002 0.000 0.231 327 S C 1.941 176.456 174.600 -0.141 0.000 0.987 327 S CA 0.153 58.167 58.200 -0.311 0.000 0.936 327 S CB -0.733 62.295 63.200 -0.286 0.000 0.766 327 S HN 0.513 nan 8.310 nan 0.000 0.528 328 I N 1.747 122.248 120.570 -0.115 0.000 2.202 328 I HA -0.083 4.087 4.170 0.002 0.000 0.242 328 I C 2.894 178.980 176.117 -0.052 0.000 1.091 328 I CA 1.384 62.646 61.300 -0.062 0.000 1.368 328 I CB -0.439 37.532 38.000 -0.048 0.000 1.058 328 I HN 0.467 nan 8.210 nan 0.000 0.410 329 A N 0.198 122.982 122.820 -0.059 0.000 2.178 329 A HA 0.083 4.404 4.320 0.002 0.000 0.211 329 A C 1.784 179.343 177.584 -0.042 0.000 1.157 329 A CA 0.327 52.338 52.037 -0.043 0.000 0.780 329 A CB -0.144 18.834 19.000 -0.038 0.000 0.828 329 A HN 0.304 nan 8.150 nan 0.000 0.476 330 R N 0.723 121.188 120.500 -0.058 0.000 2.694 330 R HA 0.196 4.537 4.340 0.002 0.000 0.334 330 R C -0.698 175.580 176.300 -0.037 0.000 1.143 330 R CA 0.348 56.419 56.100 -0.048 0.000 1.073 330 R CB 0.280 30.544 30.300 -0.060 0.000 1.366 330 R HN 0.470 nan 8.270 nan 0.000 0.577 331 S N -0.267 115.415 115.700 -0.029 0.000 2.538 331 S HA 0.568 5.039 4.470 0.002 0.000 0.288 331 S C -2.709 171.887 174.600 -0.008 0.000 1.108 331 S CA -1.790 56.401 58.200 -0.015 0.000 0.971 331 S CB 2.320 65.511 63.200 -0.015 0.000 1.041 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.378 nan 4.420 nan 0.000 0.271 332 P C 0.456 177.758 177.300 0.003 0.000 1.216 332 P CA -0.603 62.498 63.100 0.001 0.000 0.776 332 P CB 0.539 32.241 31.700 0.005 0.000 0.881 333 R N 0.723 121.225 120.500 0.002 0.000 2.173 333 R HA 0.094 4.435 4.340 0.002 0.000 0.208 333 R C 0.641 176.944 176.300 0.006 0.000 1.035 333 R CA 0.760 56.862 56.100 0.003 0.000 1.004 333 R CB -0.023 30.278 30.300 0.001 0.000 0.917 333 R HN 0.580 nan 8.270 nan 0.000 0.462 334 Q N 0.213 120.017 119.800 0.006 0.000 2.260 334 Q HA 0.425 4.766 4.340 0.002 0.000 0.238 334 Q C -0.350 175.656 176.000 0.010 0.000 0.948 334 Q CA -0.323 55.484 55.803 0.007 0.000 0.895 334 Q CB 1.169 29.911 28.738 0.006 0.000 1.218 334 Q HN 0.068 nan 8.270 nan 0.000 0.470 335 A N 1.683 124.509 122.820 0.011 0.000 2.351 335 A HA 0.410 4.731 4.320 0.002 0.000 0.257 335 A C -0.040 177.552 177.584 0.013 0.000 1.087 335 A CA -0.492 51.553 52.037 0.014 0.000 0.798 335 A CB 0.161 19.171 19.000 0.015 0.000 1.033 335 A HN 0.661 nan 8.150 nan 0.000 0.488 336 L N 1.835 123.067 121.223 0.015 0.000 2.416 336 L HA 0.179 4.520 4.340 0.002 0.000 0.272 336 L C -0.206 176.673 176.870 0.015 0.000 1.161 336 L CA -0.439 54.410 54.840 0.014 0.000 0.845 336 L CB 0.674 42.742 42.059 0.015 0.000 1.119 336 L HN 0.396 nan 8.230 nan 0.000 0.464 337 V N 2.740 122.662 119.914 0.014 0.000 2.432 337 V HA 0.087 4.208 4.120 0.002 0.000 0.271 337 V C 0.477 176.582 176.094 0.018 0.000 1.046 337 V CA -0.170 62.139 62.300 0.015 0.000 0.945 337 V CB 1.283 33.114 31.823 0.013 0.000 0.992 337 V HN 0.775 nan 8.190 nan 0.000 0.471 338 S N 6.592 122.304 115.700 0.020 0.000 2.499 338 S HA 0.594 5.065 4.470 0.002 0.000 0.275 338 S C -0.134 174.481 174.600 0.024 0.000 1.257 338 S CA -0.322 57.892 58.200 0.024 0.000 1.050 338 S CB 0.215 63.431 63.200 0.026 0.000 0.937 338 S HN 0.640 nan 8.310 nan 0.000 0.490 339 I N 1.406 121.992 120.570 0.026 0.000 2.646 339 I HA 0.716 4.887 4.170 0.002 0.000 0.299 339 I C -2.372 173.765 176.117 0.033 0.000 1.036 339 I CA -2.508 58.808 61.300 0.027 0.000 1.074 339 I CB 1.264 39.278 38.000 0.023 0.000 1.258 339 I HN 0.323 nan 8.210 nan 0.000 0.430 340 P HA 0.234 nan 4.420 nan 0.000 0.274 340 P C -1.227 176.100 177.300 0.045 0.000 1.237 340 P CA -0.375 62.749 63.100 0.040 0.000 0.793 340 P CB 0.756 32.478 31.700 0.037 0.000 0.977 341 Q N 0.534 120.368 119.800 0.057 0.000 2.296 341 Q HA 0.336 4.677 4.340 0.002 0.000 0.262 341 Q C 0.491 176.525 176.000 0.058 0.000 0.981 341 Q CA -0.053 55.793 55.803 0.071 0.000 0.905 341 Q CB 0.749 29.550 28.738 0.106 0.000 1.186 341 Q HN 0.596 nan 8.270 nan 0.000 0.399 342 S N 1.333 117.065 115.700 0.055 0.000 2.841 342 S HA 0.389 4.860 4.470 0.002 0.000 0.318 342 S C 0.724 175.354 174.600 0.049 0.000 1.127 342 S CA -0.877 57.348 58.200 0.043 0.000 0.883 342 S CB 0.393 63.612 63.200 0.032 0.000 1.271 342 S HN 0.732 nan 8.310 nan 0.000 0.567 343 I N 1.223 121.815 120.570 0.037 0.000 2.423 343 I HA -0.157 4.014 4.170 0.002 0.000 0.254 343 I C 1.945 178.083 176.117 0.035 0.000 1.151 343 I CA 1.444 62.766 61.300 0.037 0.000 1.421 343 I CB -0.286 37.728 38.000 0.023 0.000 1.079 343 I HN 0.704 nan 8.210 nan 0.000 0.431 344 S N 0.405 116.123 115.700 0.029 0.000 2.383 344 S HA -0.145 4.326 4.470 0.002 0.000 0.227 344 S C 1.674 176.287 174.600 0.022 0.000 1.026 344 S CA 1.385 59.598 58.200 0.021 0.000 0.981 344 S CB -0.140 63.070 63.200 0.017 0.000 0.818 344 S HN 0.510 nan 8.310 nan 0.000 0.472 345 E N 0.543 120.763 120.200 0.035 0.000 2.276 345 E HA 0.015 4.366 4.350 0.002 0.000 0.193 345 E C 2.143 178.772 176.600 0.049 0.000 0.983 345 E CA 1.091 57.510 56.400 0.030 0.000 0.861 345 E CB -0.203 29.523 29.700 0.043 0.000 0.817 345 E HN 0.615 nan 8.360 nan 0.000 0.485 346 T N -1.728 112.899 114.554 0.122 0.000 3.129 346 T HA 0.053 4.404 4.350 0.002 0.000 0.251 346 T C 0.941 175.770 174.700 0.216 0.000 1.117 346 T CA 0.330 62.592 62.100 0.270 0.000 1.034 346 T CB -0.377 68.659 68.868 0.281 0.000 0.968 346 T HN 0.129 nan 8.240 nan 0.000 0.526 347 T N -1.500 113.109 114.554 0.091 0.000 2.948 347 T HA 0.779 5.129 4.350 0.002 0.000 0.285 347 T C 0.055 174.762 174.700 0.011 0.000 1.019 347 T CA -0.474 61.660 62.100 0.057 0.000 1.013 347 T CB 1.865 70.752 68.868 0.033 0.000 1.117 347 T HN 0.524 nan 8.240 nan 0.000 0.533 348 G N 0.577 109.375 108.800 -0.004 0.000 2.576 348 G HA2 0.631 4.592 3.960 0.002 0.000 0.290 348 G HA3 0.631 4.592 3.960 0.002 0.000 0.290 348 G C -3.126 171.726 174.900 -0.079 0.000 1.442 348 G CA -1.174 43.907 45.100 -0.031 0.000 0.792 348 G HN 0.791 nan 8.290 nan 0.000 0.491 349 P HA 0.194 nan 4.420 nan 0.000 0.271 349 P C -0.988 176.027 177.300 -0.474 0.000 1.218 349 P CA -0.388 62.485 63.100 -0.379 0.000 0.780 349 P CB 1.238 32.608 31.700 -0.551 0.000 0.901 350 N N 2.207 120.604 118.700 -0.504 0.000 2.407 350 N HA 0.187 4.928 4.740 0.002 0.000 0.277 350 N C -0.846 174.406 175.510 -0.431 0.000 0.995 350 N CA -0.462 52.395 53.050 -0.322 0.000 0.903 350 N CB 0.619 39.007 38.487 -0.165 0.000 1.218 350 N HN 0.197 nan 8.380 nan 0.000 0.487 351 F N 1.863 121.835 119.950 0.037 0.000 2.819 351 F HA 0.246 4.773 4.527 0.001 0.000 0.294 351 F C 1.828 177.693 175.800 0.108 0.000 1.166 351 F CA -0.409 57.633 58.000 0.071 0.000 1.374 351 F CB 0.506 39.593 39.000 0.146 0.000 0.956 351 F HN 0.426 nan 8.300 nan 0.000 0.509 352 S N -1.064 114.674 115.700 0.063 0.000 2.428 352 S HA -0.150 4.321 4.470 0.002 0.000 0.230 352 S C 1.303 175.900 174.600 -0.005 0.000 1.014 352 S CA 1.060 59.254 58.200 -0.010 0.000 0.957 352 S CB -0.383 62.671 63.200 -0.243 0.000 0.784 352 S HN 0.589 nan 8.310 nan 0.000 0.499 353 H N -0.392 118.754 119.070 0.127 0.000 2.526 353 H HA 0.332 4.889 4.556 0.002 0.000 0.274 353 H C -0.006 175.335 175.328 0.020 0.000 0.999 353 H CA -0.564 55.526 56.048 0.070 0.000 1.157 353 H CB 0.184 29.965 29.762 0.032 0.000 1.407 353 H HN 0.151 nan 8.280 nan 0.000 0.568 354 L N 1.498 122.754 121.223 0.056 0.000 2.380 354 L HA 0.270 4.611 4.340 0.002 0.000 0.273 354 L C 0.865 177.504 176.870 -0.385 0.000 1.138 354 L CA -0.109 54.615 54.840 -0.193 0.000 0.832 354 L CB 0.783 42.643 42.059 -0.332 0.000 1.124 354 L HN 0.129 nan 8.230 nan 0.000 0.454 355 G N 4.934 113.565 108.800 -0.282 0.000 2.530 355 G HA2 0.293 4.254 3.960 0.002 0.000 0.313 355 G HA3 0.293 4.254 3.960 0.002 0.000 0.313 355 G C -0.557 174.211 174.900 -0.220 0.000 0.971 355 G CA -0.378 44.621 45.100 -0.168 0.000 1.237 355 G HN 0.427 nan 8.290 nan 0.000 0.446 356 F N 1.565 121.545 119.950 0.050 0.000 2.429 356 F HA 0.446 4.974 4.527 0.002 0.000 0.348 356 F C 1.348 177.172 175.800 0.041 0.000 1.109 356 F CA -0.186 57.843 58.000 0.049 0.000 1.232 356 F CB 1.170 40.198 39.000 0.046 0.000 1.157 356 F HN 0.461 nan 8.300 nan 0.000 0.564 357 G N 0.670 109.604 108.800 0.223 0.000 2.539 357 G HA2 0.403 4.364 3.960 0.002 0.000 0.258 357 G HA3 0.403 4.364 3.960 0.002 0.000 0.258 357 G C 0.719 175.692 174.900 0.121 0.000 1.202 357 G CA -0.220 44.959 45.100 0.131 0.000 0.851 357 G HN 0.912 nan 8.290 nan 0.000 0.556 358 A N 0.088 122.895 122.820 -0.022 0.000 2.019 358 A HA -0.049 4.272 4.320 0.002 0.000 0.219 358 A C 1.562 179.069 177.584 -0.129 0.000 1.164 358 A CA 1.268 53.220 52.037 -0.143 0.000 0.644 358 A CB -0.300 18.484 19.000 -0.361 0.000 0.805 358 A HN 0.651 nan 8.150 nan 0.000 0.449 359 H N -1.047 118.122 119.070 0.165 0.000 2.528 359 H HA 0.129 4.686 4.556 0.001 0.000 0.282 359 H C 0.246 175.643 175.328 0.115 0.000 1.097 359 H CA -0.094 56.004 56.048 0.084 0.000 1.121 359 H CB 0.106 29.896 29.762 0.045 0.000 1.590 359 H HN 0.387 nan 8.280 nan 0.000 0.553 360 D N 0.371 120.962 120.400 0.318 0.000 2.309 360 D HA -0.121 4.520 4.640 0.002 0.000 0.212 360 D C 1.775 178.300 176.300 0.375 0.000 0.968 360 D CA 1.103 55.292 54.000 0.315 0.000 0.882 360 D CB 0.015 41.021 40.800 0.342 0.000 0.918 360 D HN 0.768 nan 8.370 nan 0.000 0.503 361 H N -2.815 116.402 119.070 0.245 0.000 2.740 361 H HA 0.226 4.783 4.556 0.001 0.000 0.265 361 H C 0.096 175.642 175.328 0.364 0.000 0.978 361 H CA -0.343 55.897 56.048 0.320 0.000 1.198 361 H CB 0.384 30.170 29.762 0.039 0.000 1.467 361 H HN -0.210 nan 8.280 nan 0.000 0.511 362 D N 1.383 121.673 120.400 -0.182 0.000 2.485 362 D HA 0.074 4.715 4.640 0.002 0.000 0.221 362 D C 0.389 176.725 176.300 0.060 0.000 1.112 362 D CA -0.391 53.541 54.000 -0.113 0.000 0.911 362 D CB 0.878 41.540 40.800 -0.230 0.000 1.019 362 D HN 0.253 nan 8.370 nan 0.000 0.516 363 L N 3.180 124.489 121.223 0.144 0.000 2.633 363 L HA -0.057 4.284 4.340 0.002 0.000 0.235 363 L C 1.967 178.985 176.870 0.248 0.000 1.163 363 L CA 0.536 55.478 54.840 0.171 0.000 0.859 363 L CB -0.168 42.031 42.059 0.233 0.000 0.973 363 L HN 0.390 nan 8.230 nan 0.000 0.451 364 L N -1.658 119.666 121.223 0.168 0.000 2.446 364 L HA 0.048 4.388 4.340 0.002 0.000 0.219 364 L C 1.662 178.576 176.870 0.074 0.000 1.116 364 L CA 1.353 56.276 54.840 0.138 0.000 0.844 364 L CB 0.018 42.122 42.059 0.075 0.000 0.970 364 L HN 0.191 nan 8.230 nan 0.000 0.457 365 L N -1.345 119.885 121.223 0.011 0.000 2.840 365 L HA 0.159 4.500 4.340 0.002 0.000 0.249 365 L C 1.354 178.205 176.870 -0.032 0.000 1.119 365 L CA 0.070 54.853 54.840 -0.095 0.000 0.930 365 L CB -0.097 41.737 42.059 -0.375 0.000 1.295 365 L HN 0.253 nan 8.230 nan 0.000 0.534 366 N N -0.126 118.617 118.700 0.071 0.000 2.521 366 N HA -0.145 4.596 4.740 0.002 0.000 0.188 366 N C 1.198 176.808 175.510 0.167 0.000 1.146 366 N CA 0.821 53.950 53.050 0.131 0.000 0.893 366 N CB -0.103 38.476 38.487 0.153 0.000 0.975 366 N HN 0.253 nan 8.380 nan 0.000 0.451 367 F N 0.987 120.928 119.950 -0.015 0.000 2.480 367 F HA 0.325 4.853 4.527 0.002 0.000 0.280 367 F C 0.375 176.173 175.800 -0.003 0.000 1.002 367 F CA -0.290 57.696 58.000 -0.024 0.000 1.325 367 F CB -0.201 38.768 39.000 -0.051 0.000 1.134 367 F HN -0.024 nan 8.300 nan 0.000 0.646 368 N N 2.399 121.152 118.700 0.088 0.000 2.661 368 N HA -0.271 4.469 4.740 0.002 0.000 0.304 368 N C -0.779 174.674 175.510 -0.095 0.000 1.273 368 N CA 0.844 53.898 53.050 0.007 0.000 0.684 368 N CB -0.421 38.060 38.487 -0.011 0.000 1.036 368 N HN 0.527 nan 8.380 nan 0.000 0.527 369 N N 2.287 120.960 118.700 -0.044 0.000 2.541 369 N HA 0.184 4.925 4.740 0.002 0.000 0.297 369 N C 0.613 176.113 175.510 -0.017 0.000 1.503 369 N CA 0.479 53.489 53.050 -0.066 0.000 0.919 369 N CB 0.480 38.927 38.487 -0.066 0.000 1.305 369 N HN 0.788 nan 8.380 nan 0.000 0.501 370 G N 0.115 108.908 108.800 -0.011 0.000 2.207 370 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 370 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 370 G C 0.148 175.055 174.900 0.012 0.000 1.053 370 G CA -0.234 44.864 45.100 -0.002 0.000 0.764 370 G HN 0.686 nan 8.290 nan 0.000 0.495 371 G N -1.741 107.072 108.800 0.022 0.000 2.349 371 G HA2 0.619 4.580 3.960 0.002 0.000 0.294 371 G HA3 0.619 4.580 3.960 0.002 0.000 0.294 371 G C -1.615 173.311 174.900 0.044 0.000 1.380 371 G CA -0.660 44.458 45.100 0.029 0.000 0.811 371 G HN 0.849 nan 8.290 nan 0.000 0.519 372 L N 1.046 122.291 121.223 0.036 0.000 2.334 372 L HA 0.654 4.995 4.340 0.002 0.000 0.275 372 L C -1.900 174.996 176.870 0.043 0.000 1.036 372 L CA -1.811 53.052 54.840 0.040 0.000 0.807 372 L CB 1.382 43.452 42.059 0.017 0.000 1.231 372 L HN 0.303 nan 8.230 nan 0.000 0.438 373 P HA 0.302 nan 4.420 nan 0.000 0.274 373 P C -0.785 176.476 177.300 -0.065 0.000 1.237 373 P CA -0.214 62.888 63.100 0.003 0.000 0.793 373 P CB 0.548 32.228 31.700 -0.033 0.000 0.977 374 I N 1.179 121.694 120.570 -0.092 0.000 2.365 374 I HA 0.624 4.795 4.170 0.002 0.000 0.291 374 I C 0.905 176.926 176.117 -0.159 0.000 1.004 374 I CA 0.500 61.743 61.300 -0.096 0.000 1.311 374 I CB 0.680 38.641 38.000 -0.065 0.000 1.401 374 I HN 0.543 nan 8.210 nan 0.000 0.491 375 G N 4.463 113.181 108.800 -0.137 0.000 2.359 375 G HA2 0.016 3.977 3.960 0.002 0.000 0.314 375 G HA3 0.016 3.977 3.960 0.002 0.000 0.314 375 G C -1.393 173.429 174.900 -0.130 0.000 1.364 375 G CA -1.023 43.979 45.100 -0.163 0.000 0.978 375 G HN 0.556 nan 8.290 nan 0.000 0.615 376 E N 0.942 121.064 120.200 -0.131 0.000 2.159 376 E HA 0.267 4.618 4.350 0.002 0.000 0.272 376 E C 0.382 176.941 176.600 -0.068 0.000 1.138 376 E CA -0.113 56.234 56.400 -0.089 0.000 0.915 376 E CB 0.533 30.176 29.700 -0.094 0.000 1.028 376 E HN 0.376 nan 8.360 nan 0.000 0.423 377 R N 3.383 123.863 120.500 -0.034 0.000 2.458 377 R HA 0.171 4.512 4.340 0.002 0.000 0.303 377 R C 0.281 176.611 176.300 0.050 0.000 1.013 377 R CA 0.341 56.441 56.100 0.001 0.000 1.026 377 R CB -0.253 30.052 30.300 0.009 0.000 0.948 377 R HN 0.534 nan 8.270 nan 0.000 0.417 378 I N -0.851 119.774 120.570 0.091 0.000 2.969 378 I HA 0.547 4.718 4.170 0.002 0.000 0.307 378 I C -0.674 175.568 176.117 0.208 0.000 1.149 378 I CA -1.299 60.106 61.300 0.175 0.000 1.008 378 I CB 2.066 40.229 38.000 0.272 0.000 1.232 378 I HN 0.359 nan 8.210 nan 0.000 0.435 379 I N 3.868 124.578 120.570 0.233 0.000 2.404 379 I HA 0.423 4.594 4.170 0.002 0.000 0.293 379 I C -0.765 175.543 176.117 0.319 0.000 0.992 379 I CA -1.018 60.425 61.300 0.239 0.000 1.149 379 I CB 2.073 40.170 38.000 0.161 0.000 1.315 379 I HN 0.311 nan 8.210 nan 0.000 0.446 380 V N 6.463 126.611 119.914 0.391 0.000 2.293 380 V HA 0.648 4.769 4.120 0.002 0.000 0.275 380 V C 0.266 176.610 176.094 0.417 0.000 1.021 380 V CA -0.270 62.313 62.300 0.472 0.000 0.815 380 V CB 0.931 33.102 31.823 0.579 0.000 1.025 380 V HN 0.835 nan 8.190 nan 0.000 0.448 381 A N 3.688 126.623 122.820 0.192 0.000 2.346 381 A HA 1.090 5.411 4.320 0.002 0.000 0.313 381 A C 0.216 177.628 177.584 -0.288 0.000 1.140 381 A CA -0.092 51.862 52.037 -0.138 0.000 0.826 381 A CB 2.087 21.051 19.000 -0.060 0.000 1.332 381 A HN 1.356 nan 8.150 nan 0.000 0.457 382 G N -0.642 107.804 108.800 -0.590 0.000 2.317 382 G HA2 0.496 4.457 3.960 0.002 0.000 0.293 382 G HA3 0.496 4.457 3.960 0.002 0.000 0.293 382 G C -1.528 173.222 174.900 -0.250 0.000 1.287 382 G CA -0.689 44.225 45.100 -0.310 0.000 0.850 382 G HN 0.790 nan 8.290 nan 0.000 0.515 383 R N -0.944 119.482 120.500 -0.123 0.000 2.750 383 R HA 0.692 5.033 4.340 0.002 0.000 0.281 383 R C -1.380 174.882 176.300 -0.064 0.000 0.972 383 R CA -0.650 55.292 56.100 -0.263 0.000 0.912 383 R CB 2.345 32.292 30.300 -0.588 0.000 1.187 383 R HN 0.424 nan 8.270 nan 0.000 0.464 384 V N 5.077 124.964 119.914 -0.044 0.000 2.334 384 V HA 0.351 4.472 4.120 0.002 0.000 0.281 384 V C 0.033 176.095 176.094 -0.054 0.000 1.016 384 V CA -0.558 61.733 62.300 -0.015 0.000 0.832 384 V CB 1.132 32.983 31.823 0.048 0.000 0.999 384 V HN 0.578 nan 8.190 nan 0.000 0.439 385 V N 1.497 121.377 119.914 -0.058 0.000 3.158 385 V HA 0.857 4.978 4.120 0.002 0.000 0.315 385 V C -0.484 175.608 176.094 -0.002 0.000 1.148 385 V CA -0.807 61.471 62.300 -0.037 0.000 1.042 385 V CB 2.231 34.021 31.823 -0.055 0.000 1.101 385 V HN 0.743 nan 8.190 nan 0.000 0.448 386 D N -0.097 120.322 120.400 0.032 0.000 2.549 386 D HA 0.272 4.913 4.640 0.002 0.000 0.270 386 D C 0.707 177.015 176.300 0.013 0.000 1.181 386 D CA -0.530 53.506 54.000 0.059 0.000 1.070 386 D CB 1.168 42.051 40.800 0.139 0.000 1.154 386 D HN 0.587 nan 8.370 nan 0.000 0.602 387 Q N -1.379 118.397 119.800 -0.039 0.000 2.364 387 Q HA -0.115 4.226 4.340 0.002 0.000 0.209 387 Q C 0.955 176.803 176.000 -0.254 0.000 0.977 387 Q CA 1.092 56.785 55.803 -0.185 0.000 0.885 387 Q CB -0.255 28.311 28.738 -0.286 0.000 0.941 387 Q HN 0.522 nan 8.270 nan 0.000 0.464 388 Y N -0.990 119.298 120.300 -0.020 0.000 2.490 388 Y HA 0.145 4.696 4.550 0.002 0.000 0.281 388 Y C 1.581 177.466 175.900 -0.025 0.000 1.174 388 Y CA 0.347 58.433 58.100 -0.024 0.000 1.295 388 Y CB 0.771 39.218 38.460 -0.022 0.000 1.062 388 Y HN 0.201 nan 8.280 nan 0.000 0.522 389 G N 0.675 109.525 108.800 0.084 0.000 2.157 389 G HA2 -0.316 3.645 3.960 0.002 0.000 0.248 389 G HA3 -0.316 3.645 3.960 0.002 0.000 0.248 389 G C 0.274 175.197 174.900 0.037 0.000 0.979 389 G CA -0.035 45.087 45.100 0.037 0.000 0.650 389 G HN 0.308 nan 8.290 nan 0.000 0.529 390 K N 1.243 121.685 120.400 0.070 0.000 2.339 390 K HA 0.434 4.755 4.320 0.002 0.000 0.286 390 K C -2.201 174.412 176.600 0.021 0.000 1.050 390 K CA -1.797 54.516 56.287 0.044 0.000 0.956 390 K CB 0.852 33.385 32.500 0.056 0.000 0.990 390 K HN 0.035 nan 8.250 nan 0.000 0.475 391 P HA -0.055 nan 4.420 nan 0.000 0.268 391 P C -1.119 176.183 177.300 0.003 0.000 1.208 391 P CA -0.292 62.791 63.100 -0.028 0.000 0.777 391 P CB 0.624 32.300 31.700 -0.040 0.000 0.875 392 V N 4.483 124.399 119.914 0.003 0.000 2.257 392 V HA 0.269 4.390 4.120 0.002 0.000 0.269 392 V C -1.871 174.243 176.094 0.034 0.000 1.040 392 V CA -1.705 60.616 62.300 0.035 0.000 0.813 392 V CB 0.752 32.605 31.823 0.051 0.000 1.065 392 V HN 0.572 nan 8.190 nan 0.000 0.457 393 P HA 0.260 nan 4.420 nan 0.000 0.276 393 P C -0.051 177.277 177.300 0.047 0.000 1.244 393 P CA -0.269 62.852 63.100 0.036 0.000 0.801 393 P CB 0.507 32.224 31.700 0.029 0.000 1.006 394 N N -2.454 116.272 118.700 0.044 0.000 2.716 394 N HA -0.161 4.580 4.740 0.002 0.000 0.250 394 N C -0.155 175.414 175.510 0.098 0.000 1.033 394 N CA 1.064 54.146 53.050 0.054 0.000 0.727 394 N CB -1.618 36.892 38.487 0.038 0.000 0.950 394 N HN 0.457 nan 8.380 nan 0.000 0.541 395 T N -0.093 114.522 114.554 0.103 0.000 2.943 395 T HA 0.591 4.941 4.350 0.002 0.000 0.284 395 T C -0.491 174.302 174.700 0.156 0.000 1.015 395 T CA -0.724 61.464 62.100 0.147 0.000 1.042 395 T CB 0.967 69.904 68.868 0.116 0.000 1.055 395 T HN 0.189 nan 8.240 nan 0.000 0.500 396 L N 4.558 125.902 121.223 0.202 0.000 2.275 396 L HA 0.640 4.981 4.340 0.002 0.000 0.288 396 L C -1.091 175.839 176.870 0.101 0.000 1.046 396 L CA -0.191 54.727 54.840 0.130 0.000 0.805 396 L CB 0.959 43.013 42.059 -0.008 0.000 1.193 396 L HN 0.362 nan 8.230 nan 0.000 0.426 397 V N 5.136 125.119 119.914 0.114 0.000 2.409 397 V HA 0.507 4.628 4.120 0.002 0.000 0.291 397 V C -0.328 175.900 176.094 0.222 0.000 1.020 397 V CA -0.649 61.747 62.300 0.160 0.000 0.848 397 V CB 1.464 33.362 31.823 0.124 0.000 0.990 397 V HN 0.765 nan 8.190 nan 0.000 0.430 398 E N 4.815 125.100 120.200 0.142 0.000 2.238 398 E HA 0.797 5.148 4.350 0.002 0.000 0.267 398 E C -0.810 175.746 176.600 -0.074 0.000 0.887 398 E CA -0.819 55.637 56.400 0.094 0.000 0.769 398 E CB 2.423 32.189 29.700 0.110 0.000 1.187 398 E HN 0.740 nan 8.360 nan 0.000 0.416 399 M N 0.732 120.185 119.600 -0.245 0.000 2.484 399 M HA 0.739 5.220 4.480 0.002 0.000 0.289 399 M C -1.892 174.375 176.300 -0.055 0.000 1.206 399 M CA -0.673 54.328 55.300 -0.498 0.000 0.892 399 M CB 1.209 32.959 32.600 -1.416 0.000 1.712 399 M HN 0.545 nan 8.290 nan 0.000 0.462 400 W N 1.105 122.229 121.300 -0.293 0.000 3.107 400 W HA 0.855 5.517 4.660 0.002 0.000 0.331 400 W C -1.583 174.922 176.519 -0.024 0.000 1.204 400 W CA -0.469 56.782 57.345 -0.156 0.000 1.184 400 W CB 0.901 30.291 29.460 -0.116 0.000 1.421 400 W HN 1.169 nan 8.180 nan 0.000 0.544 401 Q N 1.609 121.490 119.800 0.135 0.000 2.814 401 Q HA 0.839 5.180 4.340 0.002 0.000 0.322 401 Q C -1.415 174.615 176.000 0.050 0.000 0.861 401 Q CA -1.268 54.574 55.803 0.066 0.000 0.773 401 Q CB 1.543 30.286 28.738 0.008 0.000 1.423 401 Q HN 0.878 nan 8.270 nan 0.000 0.495 402 A N 0.636 123.360 122.820 -0.160 0.000 2.263 402 A HA 0.681 5.002 4.320 0.002 0.000 0.318 402 A C -0.479 177.107 177.584 0.002 0.000 1.111 402 A CA -0.227 51.594 52.037 -0.361 0.000 0.901 402 A CB 0.422 18.931 19.000 -0.819 0.000 1.280 402 A HN 0.818 nan 8.150 nan 0.000 0.503 403 N N -0.746 117.946 118.700 -0.013 0.000 2.374 403 N HA 0.398 5.139 4.740 0.002 0.000 0.284 403 N C 0.918 176.321 175.510 -0.178 0.000 1.280 403 N CA 0.245 53.237 53.050 -0.096 0.000 0.963 403 N CB 0.025 38.504 38.487 -0.013 0.000 1.141 403 N HN 0.650 nan 8.380 nan 0.000 0.565 404 A N -1.527 121.151 122.820 -0.236 0.000 2.076 404 A HA 0.028 4.349 4.320 0.002 0.000 0.220 404 A C 1.752 179.293 177.584 -0.072 0.000 1.160 404 A CA 1.654 53.586 52.037 -0.174 0.000 0.653 404 A CB -1.463 17.430 19.000 -0.179 0.000 0.801 404 A HN 0.819 nan 8.150 nan 0.000 0.455 405 G N -2.586 106.196 108.800 -0.030 0.000 3.126 405 G HA2 0.396 4.357 3.960 0.002 0.000 0.224 405 G HA3 0.396 4.357 3.960 0.002 0.000 0.224 405 G C 1.043 176.059 174.900 0.193 0.000 1.142 405 G CA 0.451 45.586 45.100 0.058 0.000 0.759 405 G HN 1.576 nan 8.290 nan 0.000 0.550 406 G N -0.306 108.574 108.800 0.132 0.000 2.141 406 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 406 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 406 G C 0.331 175.285 174.900 0.090 0.000 0.982 406 G CA 0.246 45.472 45.100 0.210 0.000 0.662 406 G HN 0.699 nan 8.290 nan 0.000 0.527 407 R N 0.575 121.089 120.500 0.023 0.000 2.265 407 R HA 0.657 4.998 4.340 0.002 0.000 0.319 407 R C 0.042 176.262 176.300 -0.134 0.000 1.006 407 R CA -0.668 55.442 56.100 0.017 0.000 0.880 407 R CB 0.281 30.604 30.300 0.039 0.000 1.077 407 R HN 0.430 nan 8.270 nan 0.000 0.454 408 H N 1.630 120.675 119.070 -0.042 0.000 2.483 408 H HA 0.357 4.914 4.556 0.001 0.000 0.338 408 H C -0.241 175.084 175.328 -0.004 0.000 1.152 408 H CA -0.627 55.400 56.048 -0.034 0.000 1.264 408 H CB 1.159 30.880 29.762 -0.069 0.000 1.510 408 H HN 0.359 nan 8.280 nan 0.000 0.530 409 R N 2.871 123.422 120.500 0.085 0.000 2.891 409 R HA 0.127 4.468 4.340 0.002 0.000 0.248 409 R C -1.036 175.307 176.300 0.072 0.000 1.439 409 R CA -0.072 56.033 56.100 0.008 0.000 1.288 409 R CB -0.525 29.681 30.300 -0.156 0.000 1.212 409 R HN 0.654 nan 8.270 nan 0.000 0.605 410 H N 1.376 120.445 119.070 -0.002 0.000 3.046 410 H HA 0.150 4.707 4.556 0.002 0.000 0.361 410 H C -0.260 175.063 175.328 -0.009 0.000 1.235 410 H CA -0.624 55.411 56.048 -0.021 0.000 1.146 410 H CB 1.761 31.498 29.762 -0.041 0.000 1.859 410 H HN 0.211 nan 8.280 nan 0.000 0.548 411 K N 1.402 121.860 120.400 0.096 0.000 2.211 411 K HA 0.031 4.352 4.320 0.002 0.000 0.203 411 K C 1.398 178.111 176.600 0.189 0.000 1.050 411 K CA 1.238 57.591 56.287 0.109 0.000 0.945 411 K CB 0.106 32.612 32.500 0.010 0.000 0.732 411 K HN 0.511 nan 8.250 nan 0.000 0.451 412 N N 0.488 119.404 118.700 0.360 0.000 2.457 412 N HA -0.091 4.649 4.740 0.002 0.000 0.180 412 N C -0.189 175.350 175.510 0.049 0.000 1.050 412 N CA 0.055 53.183 53.050 0.131 0.000 0.906 412 N CB 0.159 38.660 38.487 0.024 0.000 0.968 412 N HN 0.075 nan 8.380 nan 0.000 0.445 413 D N 1.133 121.572 120.400 0.066 0.000 2.374 413 D HA 0.064 4.705 4.640 0.002 0.000 0.240 413 D C 0.259 176.622 176.300 0.104 0.000 1.229 413 D CA -0.077 53.961 54.000 0.064 0.000 0.895 413 D CB 0.408 41.262 40.800 0.090 0.000 1.046 413 D HN -0.056 nan 8.370 nan 0.000 0.498 414 R N 3.031 123.596 120.500 0.109 0.000 2.426 414 R HA 0.025 4.366 4.340 0.002 0.000 0.263 414 R C -0.035 176.359 176.300 0.158 0.000 0.961 414 R CA -0.565 55.599 56.100 0.108 0.000 1.086 414 R CB -0.928 29.421 30.300 0.082 0.000 1.186 414 R HN 0.428 nan 8.270 nan 0.000 0.537 415 Y N 2.340 122.664 120.300 0.040 0.000 2.610 415 Y HA -0.061 4.490 4.550 0.002 0.000 0.332 415 Y C 1.581 177.511 175.900 0.050 0.000 1.201 415 Y CA -0.767 57.363 58.100 0.050 0.000 1.465 415 Y CB 0.665 39.164 38.460 0.065 0.000 1.283 415 Y HN 0.063 nan 8.280 nan 0.000 0.563 416 L N 3.155 124.206 121.223 -0.288 0.000 2.549 416 L HA 0.183 4.524 4.340 0.002 0.000 0.230 416 L C 1.018 177.621 176.870 -0.443 0.000 1.162 416 L CA 0.641 55.295 54.840 -0.309 0.000 0.834 416 L CB -1.018 40.956 42.059 -0.141 0.000 0.947 416 L HN 0.593 nan 8.230 nan 0.000 0.452 417 A N 2.069 124.395 122.820 -0.825 0.000 2.409 417 A HA 0.499 4.820 4.320 0.002 0.000 0.262 417 A C -1.945 175.504 177.584 -0.225 0.000 1.113 417 A CA -1.222 50.530 52.037 -0.474 0.000 0.790 417 A CB -0.360 18.369 19.000 -0.452 0.000 1.046 417 A HN 0.151 nan 8.150 nan 0.000 0.496 418 P HA 0.238 nan 4.420 nan 0.000 0.272 418 P C -0.376 176.904 177.300 -0.034 0.000 1.240 418 P CA -0.242 62.820 63.100 -0.063 0.000 0.791 418 P CB 0.669 32.342 31.700 -0.044 0.000 0.978 419 L N 0.727 121.945 121.223 -0.009 0.000 2.439 419 L HA 0.252 4.593 4.340 0.002 0.000 0.261 419 L C 0.968 177.851 176.870 0.022 0.000 1.153 419 L CA -0.105 54.741 54.840 0.010 0.000 0.808 419 L CB 0.228 42.299 42.059 0.019 0.000 1.126 419 L HN 0.360 nan 8.230 nan 0.000 0.460 420 D N 2.739 123.165 120.400 0.043 0.000 2.392 420 D HA 0.192 4.833 4.640 0.002 0.000 0.228 420 D C -1.679 174.689 176.300 0.113 0.000 1.074 420 D CA -1.946 52.094 54.000 0.066 0.000 0.838 420 D CB 1.751 42.593 40.800 0.070 0.000 1.067 420 D HN 0.204 nan 8.370 nan 0.000 0.511 421 P HA -0.096 nan 4.420 nan 0.000 0.226 421 P C 0.038 177.536 177.300 0.331 0.000 1.146 421 P CA 0.826 64.048 63.100 0.203 0.000 0.773 421 P CB 0.386 32.162 31.700 0.127 0.000 0.772 422 N N -2.050 116.823 118.700 0.289 0.000 2.187 422 N HA 0.179 4.920 4.740 0.002 0.000 0.212 422 N C -0.574 175.197 175.510 0.436 0.000 1.152 422 N CA -0.270 52.995 53.050 0.359 0.000 0.872 422 N CB 0.188 38.795 38.487 0.200 0.000 1.025 422 N HN 0.080 nan 8.380 nan 0.000 0.514 423 F N -0.468 119.503 119.950 0.036 0.000 2.518 423 F HA 0.548 5.075 4.527 0.001 0.000 0.323 423 F C 1.032 176.434 175.800 -0.662 0.000 1.129 423 F CA -0.872 57.020 58.000 -0.179 0.000 0.920 423 F CB 1.479 40.406 39.000 -0.122 0.000 1.160 423 F HN -0.072 nan 8.300 nan 0.000 0.440 424 G N 1.839 109.878 108.800 -1.269 0.000 2.599 424 G HA2 0.362 4.323 3.960 0.002 0.000 0.210 424 G HA3 0.362 4.323 3.960 0.002 0.000 0.210 424 G C 0.983 175.286 174.900 -0.994 0.000 1.177 424 G CA 0.339 44.676 45.100 -1.272 0.000 0.835 424 G HN 1.572 nan 8.290 nan 0.000 0.575 425 G N -1.517 106.563 108.800 -1.199 0.000 2.159 425 G HA2 -0.042 3.919 3.960 0.002 0.000 0.170 425 G HA3 -0.042 3.919 3.960 0.002 0.000 0.170 425 G C -0.126 174.592 174.900 -0.304 0.000 1.007 425 G CA 0.024 44.642 45.100 -0.803 0.000 0.672 425 G HN 0.968 nan 8.290 nan 0.000 0.507 426 V N -0.148 119.611 119.914 -0.258 0.000 2.715 426 V HA 0.986 5.107 4.120 0.002 0.000 0.310 426 V C 0.660 176.721 176.094 -0.055 0.000 1.054 426 V CA -0.065 62.176 62.300 -0.098 0.000 0.928 426 V CB 1.768 33.548 31.823 -0.071 0.000 1.007 426 V HN 1.166 nan 8.190 nan 0.000 0.437 427 G N 2.911 111.689 108.800 -0.037 0.000 2.718 427 G HA2 0.835 4.795 3.960 0.002 0.000 0.295 427 G HA3 0.835 4.795 3.960 0.002 0.000 0.295 427 G C -1.282 173.729 174.900 0.184 0.000 1.421 427 G CA -0.887 44.257 45.100 0.073 0.000 0.902 427 G HN 0.951 nan 8.290 nan 0.000 0.501 431 T N 0.069 114.611 114.554 -0.020 0.000 2.946 431 T HA 0.396 4.747 4.350 0.002 0.000 0.311 431 T C 0.292 175.003 174.700 0.019 0.000 1.063 431 T CA 0.175 62.299 62.100 0.040 0.000 1.139 431 T CB 0.350 69.270 68.868 0.086 0.000 0.994 431 T HN 0.676 nan 8.240 nan 0.000 0.547 432 D N 1.693 122.118 120.400 0.043 0.000 2.425 432 D HA 0.225 4.866 4.640 0.002 0.000 0.274 432 D C 1.419 177.750 176.300 0.050 0.000 1.242 432 D CA -0.623 53.400 54.000 0.038 0.000 1.060 432 D CB -0.254 40.575 40.800 0.047 0.000 1.112 432 D HN 0.376 nan 8.370 nan 0.000 0.561 433 S N -1.131 114.599 115.700 0.050 0.000 2.402 433 S HA -0.150 4.321 4.470 0.002 0.000 0.233 433 S C 0.884 175.515 174.600 0.051 0.000 1.030 433 S CA 1.284 59.511 58.200 0.045 0.000 1.003 433 S CB -0.346 62.878 63.200 0.041 0.000 0.813 433 S HN 0.487 nan 8.310 nan 0.000 0.477 434 D N -0.123 120.329 120.400 0.088 0.000 2.363 434 D HA 0.257 4.898 4.640 0.002 0.000 0.214 434 D C 1.261 177.519 176.300 -0.070 0.000 1.093 434 D CA 0.545 54.588 54.000 0.072 0.000 0.837 434 D CB 0.543 41.477 40.800 0.224 0.000 0.948 434 D HN 0.488 nan 8.370 nan 0.000 0.507 435 G N 1.093 109.874 108.800 -0.032 0.000 2.143 435 G HA2 -0.291 3.670 3.960 0.002 0.000 0.249 435 G HA3 -0.291 3.670 3.960 0.002 0.000 0.249 435 G C -0.052 174.779 174.900 -0.115 0.000 0.981 435 G CA -0.227 44.824 45.100 -0.082 0.000 0.665 435 G HN 0.320 nan 8.290 nan 0.000 0.528 436 Y N 0.095 120.413 120.300 0.030 0.000 2.299 436 Y HA 0.568 5.119 4.550 0.001 0.000 0.326 436 Y C 0.733 176.646 175.900 0.022 0.000 1.164 436 Y CA -0.223 57.872 58.100 -0.009 0.000 1.234 436 Y CB 0.739 39.162 38.460 -0.062 0.000 1.219 436 Y HN 0.420 nan 8.280 nan 0.000 0.497 437 Y N -0.641 119.743 120.300 0.141 0.000 2.605 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.343 437 Y C -1.024 174.869 175.900 -0.012 0.000 1.036 437 Y CA -1.576 56.517 58.100 -0.010 0.000 1.065 437 Y CB 1.699 40.161 38.460 0.003 0.000 1.288 437 Y HN 0.451 nan 8.280 nan 0.000 0.481 438 S N 1.267 116.895 115.700 -0.121 0.000 2.533 438 S HA 0.779 5.250 4.470 0.002 0.000 0.271 438 S C -1.751 172.748 174.600 -0.168 0.000 1.143 438 S CA -0.747 57.403 58.200 -0.082 0.000 0.891 438 S CB 0.986 64.169 63.200 -0.027 0.000 1.105 438 S HN 0.665 nan 8.310 nan 0.000 0.468 439 F N 0.736 120.890 119.950 0.338 0.000 2.576 439 F HA 0.672 5.200 4.527 0.001 0.000 0.313 439 F C 0.312 176.248 175.800 0.227 0.000 1.078 439 F CA -0.832 57.350 58.000 0.303 0.000 0.921 439 F CB 2.279 41.461 39.000 0.303 0.000 1.232 439 F HN 0.576 nan 8.300 nan 0.000 0.459 440 R N 1.752 122.482 120.500 0.382 0.000 2.439 440 R HA 0.649 4.990 4.340 0.002 0.000 0.310 440 R C -1.170 175.272 176.300 0.237 0.000 0.955 440 R CA -0.051 56.194 56.100 0.243 0.000 0.853 440 R CB 1.977 32.362 30.300 0.141 0.000 1.171 440 R HN 0.867 nan 8.270 nan 0.000 0.449 441 T N 3.104 117.786 114.554 0.214 0.000 2.671 441 T HA 0.513 4.864 4.350 0.002 0.000 0.300 441 T C -1.117 173.630 174.700 0.079 0.000 1.238 441 T CA -0.679 61.541 62.100 0.201 0.000 1.020 441 T CB 0.912 69.920 68.868 0.233 0.000 1.503 441 T HN 0.534 nan 8.240 nan 0.000 0.497 442 I N -0.088 120.447 120.570 -0.059 0.000 2.607 442 I HA 0.674 4.845 4.170 0.002 0.000 0.305 442 I C -0.109 175.891 176.117 -0.196 0.000 0.995 442 I CA -1.110 60.072 61.300 -0.198 0.000 1.148 442 I CB 1.261 39.011 38.000 -0.418 0.000 1.323 442 I HN 0.510 nan 8.210 nan 0.000 0.461 443 K N 5.598 125.862 120.400 -0.228 0.000 2.383 443 K HA 0.321 4.642 4.320 0.002 0.000 0.286 443 K C -2.263 174.139 176.600 -0.330 0.000 1.051 443 K CA -1.454 54.614 56.287 -0.365 0.000 0.974 443 K CB 0.489 32.692 32.500 -0.495 0.000 0.968 443 K HN 0.477 nan 8.250 nan 0.000 0.475 444 P HA 0.096 nan 4.420 nan 0.000 0.274 444 P C -0.306 176.896 177.300 -0.163 0.000 1.231 444 P CA -0.385 62.605 63.100 -0.184 0.000 0.790 444 P CB 1.133 32.762 31.700 -0.119 0.000 0.951 445 G N 1.644 110.398 108.800 -0.077 0.000 2.462 445 G HA2 0.555 4.516 3.960 0.002 0.000 0.319 445 G HA3 0.555 4.516 3.960 0.002 0.000 0.319 445 G C -2.568 172.401 174.900 0.115 0.000 1.171 445 G CA -1.610 43.490 45.100 0.000 0.000 0.920 445 G HN 0.369 nan 8.290 nan 0.000 0.499 446 P HA 0.298 nan 4.420 nan 0.000 0.274 446 P C -1.530 176.001 177.300 0.386 0.000 1.246 446 P CA -0.077 63.151 63.100 0.213 0.000 0.795 446 P CB 0.837 32.655 31.700 0.197 0.000 1.006 447 Y N -2.343 118.093 120.300 0.228 0.000 2.571 447 Y HA 0.709 5.261 4.550 0.002 0.000 0.341 447 Y C -3.032 172.713 175.900 -0.258 0.000 1.076 447 Y CA -3.154 54.920 58.100 -0.043 0.000 1.029 447 Y CB 0.949 39.354 38.460 -0.091 0.000 1.308 447 Y HN 0.190 nan 8.280 nan 0.000 0.461 448 P HA 0.282 nan 4.420 nan 0.000 0.281 448 P C -1.309 175.908 177.300 -0.139 0.000 1.264 448 P CA -0.016 62.548 63.100 -0.894 0.000 0.824 448 P CB 1.708 32.530 31.700 -1.462 0.000 1.092 449 W N -0.143 120.913 121.300 -0.407 0.000 3.213 449 W HA 0.400 5.061 4.660 0.001 0.000 0.318 449 W C -1.055 175.376 176.519 -0.147 0.000 1.248 449 W CA -1.117 56.124 57.345 -0.173 0.000 1.187 449 W CB 0.417 29.845 29.460 -0.053 0.000 1.403 449 W HN 0.216 nan 8.180 nan 0.000 0.556 450 R N 2.898 123.371 120.500 -0.046 0.000 2.609 450 R HA 0.096 4.436 4.340 0.002 0.000 0.271 450 R C -0.220 175.913 176.300 -0.277 0.000 1.403 450 R CA 0.267 56.268 56.100 -0.166 0.000 1.138 450 R CB 0.095 30.364 30.300 -0.051 0.000 1.142 450 R HN 0.568 nan 8.270 nan 0.000 0.559 451 N N 0.796 119.148 118.700 -0.581 0.000 3.379 451 N HA 0.118 4.859 4.740 0.002 0.000 0.197 451 N C 0.391 175.646 175.510 -0.424 0.000 1.350 451 N CA 0.334 53.001 53.050 -0.638 0.000 1.140 451 N CB 0.315 37.945 38.487 -1.429 0.000 1.164 451 N HN 0.373 nan 8.380 nan 0.000 0.627 452 G N -0.249 108.266 108.800 -0.475 0.000 2.547 452 G HA2 0.380 4.341 3.960 0.002 0.000 0.291 452 G HA3 0.380 4.341 3.960 0.002 0.000 0.291 452 G C -1.853 172.901 174.900 -0.242 0.000 1.211 452 G CA -0.811 44.125 45.100 -0.272 0.000 0.950 452 G HN 0.279 nan 8.290 nan 0.000 0.504 453 P HA -0.006 nan 4.420 nan 0.000 0.223 453 P C 0.604 177.849 177.300 -0.092 0.000 1.151 453 P CA 0.920 63.956 63.100 -0.107 0.000 0.787 453 P CB 0.398 32.063 31.700 -0.058 0.000 0.788 454 N N -0.188 118.470 118.700 -0.071 0.000 2.642 454 N HA 0.079 4.820 4.740 0.002 0.000 0.308 454 N C -1.282 174.253 175.510 0.041 0.000 1.914 454 N CA -0.156 52.915 53.050 0.033 0.000 0.893 454 N CB -0.302 38.263 38.487 0.130 0.000 1.322 454 N HN -0.219 nan 8.380 nan 0.000 0.490 455 D N 0.112 120.380 120.400 -0.219 0.000 2.210 455 D HA 0.304 4.945 4.640 0.002 0.000 0.249 455 D C -0.605 175.562 176.300 -0.222 0.000 1.078 455 D CA 0.214 54.089 54.000 -0.208 0.000 0.875 455 D CB 0.658 41.113 40.800 -0.574 0.000 1.175 455 D HN 0.196 nan 8.370 nan 0.000 0.440 456 W N 2.157 123.552 121.300 0.158 0.000 2.781 456 W HA 0.329 4.990 4.660 0.001 0.000 0.333 456 W C 0.270 176.843 176.519 0.090 0.000 1.047 456 W CA -0.903 56.528 57.345 0.144 0.000 1.236 456 W CB 1.130 30.608 29.460 0.031 0.000 1.394 456 W HN -0.106 nan 8.180 nan 0.000 0.466 457 R N 2.943 123.430 120.500 -0.022 0.000 2.438 457 R HA 0.334 4.675 4.340 0.002 0.000 0.287 457 R C -2.152 174.103 176.300 -0.075 0.000 1.077 457 R CA -1.932 53.983 56.100 -0.307 0.000 1.034 457 R CB 0.103 29.851 30.300 -0.921 0.000 0.993 457 R HN 0.138 nan 8.270 nan 0.000 0.459 458 P HA 0.081 nan 4.420 nan 0.000 0.275 458 P C -0.831 176.623 177.300 0.258 0.000 1.266 458 P CA -0.374 62.814 63.100 0.146 0.000 0.793 458 P CB 0.483 32.269 31.700 0.143 0.000 1.074 459 A N 1.551 124.503 122.820 0.220 0.000 2.491 459 A HA 0.375 4.696 4.320 0.002 0.000 0.261 459 A C 0.157 177.939 177.584 0.330 0.000 1.101 459 A CA 0.415 52.561 52.037 0.181 0.000 0.772 459 A CB -0.933 18.098 19.000 0.051 0.000 1.043 459 A HN 0.719 nan 8.150 nan 0.000 0.501 460 H N 0.227 119.352 119.070 0.091 0.000 3.008 460 H HA 0.679 5.236 4.556 0.001 0.000 0.354 460 H C -1.900 173.313 175.328 -0.192 0.000 1.252 460 H CA -1.266 54.669 56.048 -0.188 0.000 1.117 460 H CB 1.169 30.597 29.762 -0.556 0.000 1.857 460 H HN 0.415 nan 8.280 nan 0.000 0.547 461 I N 2.609 123.003 120.570 -0.293 0.000 2.447 461 I HA 0.172 4.343 4.170 0.002 0.000 0.287 461 I C -0.064 175.848 176.117 -0.343 0.000 1.023 461 I CA -0.649 60.491 61.300 -0.267 0.000 1.083 461 I CB 1.642 39.565 38.000 -0.128 0.000 1.245 461 I HN 0.446 nan 8.210 nan 0.000 0.434 462 H N 5.706 124.442 119.070 -0.556 0.000 2.652 462 H HA 0.330 4.887 4.556 0.002 0.000 0.349 462 H C -1.127 173.707 175.328 -0.823 0.000 1.099 462 H CA 0.490 56.021 56.048 -0.861 0.000 1.417 462 H CB 1.240 29.888 29.762 -1.857 0.000 1.457 462 H HN 0.311 nan 8.280 nan 0.000 0.568 463 F N -0.237 119.421 119.950 -0.487 0.000 2.551 463 F HA 0.424 4.952 4.527 0.002 0.000 0.316 463 F C 0.478 176.258 175.800 -0.034 0.000 1.089 463 F CA -0.604 57.266 58.000 -0.216 0.000 0.915 463 F CB 2.427 41.382 39.000 -0.076 0.000 1.186 463 F HN 0.556 nan 8.300 nan 0.000 0.456 464 G N 3.649 112.613 108.800 0.273 0.000 2.730 464 G HA2 0.649 4.610 3.960 0.002 0.000 0.291 464 G HA3 0.649 4.610 3.960 0.002 0.000 0.291 464 G C -1.719 173.307 174.900 0.210 0.000 1.456 464 G CA -0.410 44.857 45.100 0.279 0.000 0.996 464 G HN 0.395 nan 8.290 nan 0.000 0.528 465 I N 2.045 122.720 120.570 0.175 0.000 2.406 465 I HA 0.273 4.444 4.170 0.002 0.000 0.290 465 I C 1.420 177.606 176.117 0.116 0.000 0.999 465 I CA -0.594 60.787 61.300 0.134 0.000 1.124 465 I CB 2.077 40.140 38.000 0.104 0.000 1.289 465 I HN 0.524 nan 8.210 nan 0.000 0.441 466 S N 4.135 119.912 115.700 0.128 0.000 2.348 466 S HA 0.341 4.812 4.470 0.002 0.000 0.219 466 S C 1.162 175.828 174.600 0.110 0.000 1.033 466 S CA 0.450 58.744 58.200 0.157 0.000 0.974 466 S CB -0.725 62.651 63.200 0.293 0.000 0.868 466 S HN 1.381 nan 8.310 nan 0.000 0.459 467 G N 1.948 110.813 108.800 0.108 0.000 2.782 467 G HA2 -0.143 3.818 3.960 0.002 0.000 0.228 467 G HA3 -0.143 3.818 3.960 0.002 0.000 0.228 467 G C -1.953 172.989 174.900 0.070 0.000 1.372 467 G CA -0.227 44.916 45.100 0.072 0.000 0.862 467 G HN 0.363 nan 8.290 nan 0.000 0.547 468 P HA 0.104 nan 4.420 nan 0.000 0.233 468 P C 0.786 178.112 177.300 0.042 0.000 1.167 468 P CA 1.828 64.985 63.100 0.096 0.000 0.770 468 P CB 0.089 31.911 31.700 0.204 0.000 0.837 469 S N -0.888 114.759 115.700 -0.088 0.000 2.705 469 S HA 0.388 4.859 4.470 0.002 0.000 0.280 469 S C 0.896 175.402 174.600 -0.156 0.000 1.174 469 S CA -0.750 57.357 58.200 -0.155 0.000 0.823 469 S CB 0.404 63.404 63.200 -0.335 0.000 1.162 469 S HN -0.028 nan 8.310 nan 0.000 0.487 470 I N -1.505 118.993 120.570 -0.121 0.000 3.111 470 I HA 0.337 4.508 4.170 0.002 0.000 0.272 470 I C 1.947 177.988 176.117 -0.126 0.000 1.268 470 I CA 0.753 62.006 61.300 -0.078 0.000 1.467 470 I CB -0.506 37.474 38.000 -0.034 0.000 1.087 470 I HN 0.637 nan 8.210 nan 0.000 0.467 471 A N 1.791 124.464 122.820 -0.245 0.000 2.067 471 A HA -0.054 4.267 4.320 0.002 0.000 0.217 471 A C 2.347 179.754 177.584 -0.294 0.000 1.156 471 A CA 1.648 53.519 52.037 -0.277 0.000 0.683 471 A CB -0.900 17.869 19.000 -0.386 0.000 0.808 471 A HN 0.595 nan 8.150 nan 0.000 0.455 472 T N -2.802 111.541 114.554 -0.352 0.000 3.044 472 T HA 0.153 4.504 4.350 0.002 0.000 0.250 472 T C 0.825 175.484 174.700 -0.069 0.000 1.081 472 T CA 0.332 62.308 62.100 -0.207 0.000 1.040 472 T CB -0.295 68.443 68.868 -0.215 0.000 0.962 472 T HN 0.234 nan 8.240 nan 0.000 0.506 473 K N 1.764 122.133 120.400 -0.053 0.000 2.466 473 K HA 0.306 4.627 4.320 0.002 0.000 0.278 473 K C -0.849 175.771 176.600 0.033 0.000 1.048 473 K CA -0.298 55.998 56.287 0.015 0.000 1.088 473 K CB -0.223 32.293 32.500 0.027 0.000 0.884 473 K HN 0.356 nan 8.250 nan 0.000 0.478 474 L N 5.706 126.971 121.223 0.071 0.000 2.422 474 L HA 0.592 4.933 4.340 0.002 0.000 0.264 474 L C -1.434 175.514 176.870 0.130 0.000 0.984 474 L CA -0.564 54.332 54.840 0.094 0.000 0.819 474 L CB 1.649 43.771 42.059 0.104 0.000 1.330 474 L HN 0.748 nan 8.230 nan 0.000 0.410 475 I N 3.505 124.159 120.570 0.140 0.000 2.436 475 I HA 0.536 4.707 4.170 0.002 0.000 0.289 475 I C -0.324 175.880 176.117 0.144 0.000 1.010 475 I CA -0.151 61.253 61.300 0.173 0.000 1.098 475 I CB 2.114 40.241 38.000 0.212 0.000 1.266 475 I HN 0.680 nan 8.210 nan 0.000 0.434 476 T N 4.751 119.381 114.554 0.126 0.000 2.618 476 T HA 0.512 4.863 4.350 0.002 0.000 0.286 476 T C -1.622 173.054 174.700 -0.039 0.000 1.027 476 T CA -0.397 61.746 62.100 0.071 0.000 1.063 476 T CB 1.977 70.908 68.868 0.105 0.000 1.440 476 T HN 0.593 nan 8.240 nan 0.000 0.505 477 Q N 0.878 120.572 119.800 -0.177 0.000 2.359 477 Q HA 0.586 4.927 4.340 0.002 0.000 0.274 477 Q C -1.441 174.132 176.000 -0.711 0.000 1.074 477 Q CA -0.695 54.812 55.803 -0.492 0.000 0.810 477 Q CB 2.972 31.262 28.738 -0.746 0.000 1.342 477 Q HN 0.634 nan 8.270 nan 0.000 0.427 478 L N 1.992 122.678 121.223 -0.895 0.000 2.309 478 L HA 0.569 4.910 4.340 0.002 0.000 0.282 478 L C -1.650 174.496 176.870 -1.206 0.000 1.036 478 L CA -0.423 53.668 54.840 -1.247 0.000 0.806 478 L CB 0.649 41.880 42.059 -1.381 0.000 1.220 478 L HN 0.633 nan 8.230 nan 0.000 0.429 479 Y N 3.026 122.936 120.300 -0.649 0.000 2.587 479 Y HA 0.521 5.072 4.550 0.002 0.000 0.337 479 Y C -0.656 174.869 175.900 -0.624 0.000 1.065 479 Y CA -0.485 57.339 58.100 -0.461 0.000 1.126 479 Y CB 1.715 40.034 38.460 -0.236 0.000 1.279 479 Y HN 0.383 nan 8.280 nan 0.000 0.489 480 F N 0.352 120.280 119.950 -0.038 0.000 2.422 480 F HA 0.259 4.786 4.527 0.001 0.000 0.333 480 F C 0.421 176.234 175.800 0.022 0.000 1.095 480 F CA -1.069 56.853 58.000 -0.131 0.000 1.038 480 F CB 1.073 39.900 39.000 -0.287 0.000 1.156 480 F HN 0.401 nan 8.300 nan 0.000 0.483 481 E N 1.442 121.825 120.200 0.305 0.000 2.585 481 E HA 0.180 4.531 4.350 0.002 0.000 0.252 481 E C 1.078 177.792 176.600 0.190 0.000 0.981 481 E CA 1.150 57.699 56.400 0.248 0.000 0.943 481 E CB 0.157 30.034 29.700 0.295 0.000 0.923 481 E HN 0.938 nan 8.360 nan 0.000 0.486 482 G N 4.308 113.177 108.800 0.115 0.000 2.205 482 G HA2 -0.291 3.670 3.960 0.002 0.000 0.261 482 G HA3 -0.291 3.670 3.960 0.002 0.000 0.261 482 G C 0.162 175.095 174.900 0.055 0.000 0.980 482 G CA 0.183 45.328 45.100 0.075 0.000 0.632 482 G HN 0.702 nan 8.290 nan 0.000 0.533 483 D N 1.768 122.211 120.400 0.072 0.000 2.479 483 D HA 0.175 4.816 4.640 0.002 0.000 0.257 483 D C 0.106 176.411 176.300 0.008 0.000 1.230 483 D CA -0.625 53.405 54.000 0.049 0.000 0.912 483 D CB 1.138 41.992 40.800 0.089 0.000 1.130 483 D HN 0.281 nan 8.370 nan 0.000 0.515 484 P HA -0.082 nan 4.420 nan 0.000 0.230 484 P C 1.526 178.806 177.300 -0.033 0.000 1.158 484 P CA 0.435 63.521 63.100 -0.024 0.000 0.769 484 P CB 0.347 32.030 31.700 -0.029 0.000 0.807 485 L N -1.102 120.104 121.223 -0.027 0.000 2.418 485 L HA 0.016 4.357 4.340 0.002 0.000 0.218 485 L C 2.563 179.397 176.870 -0.061 0.000 1.125 485 L CA 0.364 55.191 54.840 -0.021 0.000 0.835 485 L CB -0.560 41.507 42.059 0.014 0.000 0.953 485 L HN -0.145 nan 8.230 nan 0.000 0.454 486 I N 0.689 121.197 120.570 -0.103 0.000 2.163 486 I HA -0.212 3.959 4.170 0.002 0.000 0.243 486 I C -0.417 175.587 176.117 -0.188 0.000 1.085 486 I CA 1.452 62.621 61.300 -0.218 0.000 1.347 486 I CB -1.231 36.626 38.000 -0.239 0.000 1.044 486 I HN 0.225 nan 8.210 nan 0.000 0.408 487 P HA -0.026 nan 4.420 nan 0.000 0.237 487 P C 1.467 178.724 177.300 -0.071 0.000 1.178 487 P CA 1.152 64.194 63.100 -0.096 0.000 0.766 487 P CB 0.079 31.739 31.700 -0.067 0.000 0.876 488 M N -2.327 117.239 119.600 -0.057 0.000 2.534 488 M HA 0.056 4.537 4.480 0.002 0.000 0.263 488 M C 0.745 177.045 176.300 -0.000 0.000 1.152 488 M CA 0.072 55.361 55.300 -0.019 0.000 1.145 488 M CB 0.005 32.609 32.600 0.007 0.000 1.333 488 M HN -0.108 nan 8.290 nan 0.000 0.477 489 C N 2.876 122.159 119.300 -0.027 0.000 2.648 489 C HA 0.116 4.577 4.460 0.002 0.000 0.415 489 C C -1.153 173.829 174.990 -0.013 0.000 1.366 489 C CA -1.303 57.715 59.018 0.000 0.000 1.756 489 C CB 0.329 28.008 27.740 -0.101 0.000 2.549 489 C HN 0.266 nan 8.230 nan 0.000 0.597 490 P HA -0.048 nan 4.420 nan 0.000 0.221 490 P C 1.376 178.671 177.300 -0.008 0.000 1.150 490 P CA 1.424 64.569 63.100 0.075 0.000 0.800 490 P CB 0.046 31.852 31.700 0.177 0.000 0.787 491 I N -1.568 118.914 120.570 -0.146 0.000 2.439 491 I HA -0.148 4.023 4.170 0.002 0.000 0.251 491 I C 1.983 177.975 176.117 -0.208 0.000 1.139 491 I CA 1.092 62.188 61.300 -0.339 0.000 1.438 491 I CB -0.403 37.239 38.000 -0.597 0.000 1.085 491 I HN -0.162 nan 8.210 nan 0.000 0.427 492 V N 0.690 120.469 119.914 -0.225 0.000 2.407 492 V HA -0.189 3.932 4.120 0.002 0.000 0.245 492 V C 2.047 178.036 176.094 -0.176 0.000 1.041 492 V CA 1.528 63.668 62.300 -0.266 0.000 1.040 492 V CB -0.534 31.031 31.823 -0.429 0.000 0.671 492 V HN 0.337 nan 8.190 nan 0.000 0.455 493 K N 0.863 121.188 120.400 -0.123 0.000 2.525 493 K HA -0.029 4.292 4.320 0.002 0.000 0.192 493 K C 2.075 178.649 176.600 -0.043 0.000 1.029 493 K CA 0.947 57.187 56.287 -0.079 0.000 1.029 493 K CB -0.115 32.355 32.500 -0.050 0.000 0.814 493 K HN 0.637 nan 8.250 nan 0.000 0.503 494 S N 0.337 116.016 115.700 -0.035 0.000 2.481 494 S HA -0.007 4.464 4.470 0.002 0.000 0.231 494 S C 0.836 175.426 174.600 -0.018 0.000 0.996 494 S CA 0.190 58.399 58.200 0.015 0.000 0.942 494 S CB -0.251 62.984 63.200 0.059 0.000 0.768 494 S HN 0.131 nan 8.310 nan 0.000 0.520 495 I N 1.944 122.470 120.570 -0.073 0.000 2.312 495 I HA 0.355 4.526 4.170 0.002 0.000 0.291 495 I C 1.382 177.422 176.117 -0.128 0.000 1.031 495 I CA -0.374 60.849 61.300 -0.128 0.000 1.293 495 I CB 1.327 39.206 38.000 -0.203 0.000 1.403 495 I HN 0.202 nan 8.210 nan 0.000 0.484 496 A N 5.300 128.055 122.820 -0.108 0.000 1.929 496 A HA -0.132 4.189 4.320 0.002 0.000 0.216 496 A C 1.120 178.641 177.584 -0.105 0.000 1.176 496 A CA 0.946 52.936 52.037 -0.080 0.000 0.628 496 A CB -0.424 18.554 19.000 -0.037 0.000 0.816 496 A HN 0.803 nan 8.150 nan 0.000 0.444 497 N N 0.360 118.955 118.700 -0.174 0.000 2.422 497 N HA 0.234 4.975 4.740 0.002 0.000 0.264 497 N C -1.784 173.584 175.510 -0.236 0.000 1.063 497 N CA -1.598 51.339 53.050 -0.188 0.000 0.959 497 N CB 1.434 39.769 38.487 -0.252 0.000 1.087 497 N HN 0.051 nan 8.380 nan 0.000 0.483 498 P HA -0.091 nan 4.420 nan 0.000 0.226 498 P C 0.052 177.280 177.300 -0.120 0.000 1.153 498 P CA 1.110 64.136 63.100 -0.123 0.000 0.777 498 P CB 0.334 31.992 31.700 -0.069 0.000 0.794 499 E N -0.015 120.120 120.200 -0.108 0.000 2.285 499 E HA 0.033 4.384 4.350 0.002 0.000 0.194 499 E C 2.074 178.604 176.600 -0.116 0.000 0.997 499 E CA 0.600 56.992 56.400 -0.014 0.000 0.845 499 E CB -0.212 29.585 29.700 0.162 0.000 0.782 499 E HN 0.211 nan 8.360 nan 0.000 0.491 500 A N 0.620 123.113 122.820 -0.547 0.000 2.016 500 A HA -0.034 4.287 4.320 0.002 0.000 0.217 500 A C 2.289 179.646 177.584 -0.377 0.000 1.162 500 A CA 0.476 51.995 52.037 -0.864 0.000 0.662 500 A CB -0.044 17.986 19.000 -1.615 0.000 0.812 500 A HN 0.090 nan 8.150 nan 0.000 0.450 501 V N -0.067 119.687 119.914 -0.266 0.000 2.591 501 V HA -0.178 3.943 4.120 0.002 0.000 0.249 501 V C 2.505 178.560 176.094 -0.064 0.000 1.053 501 V CA 1.559 63.762 62.300 -0.160 0.000 1.068 501 V CB -0.597 31.121 31.823 -0.174 0.000 0.689 501 V HN 0.493 nan 8.190 nan 0.000 0.462 502 Q N -0.104 119.671 119.800 -0.042 0.000 2.226 502 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 502 Q C 2.197 178.241 176.000 0.074 0.000 0.975 502 Q CA 1.345 57.161 55.803 0.022 0.000 0.866 502 Q CB -0.268 28.489 28.738 0.032 0.000 0.915 502 Q HN 0.672 nan 8.270 nan 0.000 0.440 503 Q N -0.255 119.595 119.800 0.082 0.000 2.369 503 Q HA 0.013 4.354 4.340 0.002 0.000 0.206 503 Q C 1.675 177.805 176.000 0.217 0.000 0.963 503 Q CA 0.468 56.344 55.803 0.122 0.000 0.894 503 Q CB 0.244 29.062 28.738 0.133 0.000 0.965 503 Q HN 0.357 nan 8.270 nan 0.000 0.475 504 L N 0.091 121.441 121.223 0.213 0.000 2.567 504 L HA 0.188 4.529 4.340 0.002 0.000 0.225 504 L C 0.461 177.428 176.870 0.163 0.000 1.119 504 L CA -0.087 54.923 54.840 0.284 0.000 0.871 504 L CB 0.365 42.566 42.059 0.236 0.000 1.036 504 L HN 0.084 nan 8.230 nan 0.000 0.459 505 I N 1.053 121.716 120.570 0.154 0.000 2.312 505 I HA 0.231 4.402 4.170 0.002 0.000 0.291 505 I C 0.625 176.802 176.117 0.099 0.000 1.031 505 I CA -0.316 61.029 61.300 0.075 0.000 1.293 505 I CB 1.294 39.339 38.000 0.075 0.000 1.403 505 I HN -0.038 nan 8.210 nan 0.000 0.484 506 A N 8.063 130.853 122.820 -0.051 0.000 2.409 506 A HA 0.388 4.709 4.320 0.002 0.000 0.267 506 A C -0.027 177.725 177.584 0.280 0.000 1.127 506 A CA -0.531 51.555 52.037 0.082 0.000 0.795 506 A CB 0.214 19.093 19.000 -0.201 0.000 1.061 506 A HN 0.567 nan 8.150 nan 0.000 0.502 507 K N 1.924 122.495 120.400 0.285 0.000 2.118 507 K HA 0.299 4.620 4.320 0.002 0.000 0.267 507 K C -0.524 176.156 176.600 0.133 0.000 0.991 507 K CA -0.802 55.618 56.287 0.222 0.000 0.916 507 K CB 1.648 34.224 32.500 0.126 0.000 1.041 507 K HN 0.586 nan 8.250 nan 0.000 0.455 508 L N 2.382 123.571 121.223 -0.056 0.000 2.477 508 L HA 0.003 4.344 4.340 0.002 0.000 0.272 508 L C -0.195 176.538 176.870 -0.227 0.000 1.157 508 L CA 0.673 55.250 54.840 -0.440 0.000 0.889 508 L CB -0.019 41.858 42.059 -0.305 0.000 1.158 508 L HN 0.436 nan 8.230 nan 0.000 0.473 509 D N 5.256 125.508 120.400 -0.246 0.000 2.477 509 D HA 0.164 4.805 4.640 0.002 0.000 0.239 509 D C 0.814 177.055 176.300 -0.099 0.000 1.102 509 D CA -0.325 53.613 54.000 -0.104 0.000 0.901 509 D CB 0.831 41.609 40.800 -0.037 0.000 1.026 509 D HN 0.499 nan 8.370 nan 0.000 0.515 510 M N 1.611 121.162 119.600 -0.082 0.000 2.319 510 M HA -0.061 4.420 4.480 0.002 0.000 0.265 510 M C 1.296 177.573 176.300 -0.038 0.000 1.068 510 M CA 0.683 55.947 55.300 -0.061 0.000 1.118 510 M CB -0.472 32.099 32.600 -0.049 0.000 1.395 510 M HN 0.373 nan 8.290 nan 0.000 0.435 511 N N 0.460 119.141 118.700 -0.032 0.000 2.188 511 N HA -0.138 4.603 4.740 0.002 0.000 0.184 511 N C 1.099 176.594 175.510 -0.024 0.000 1.018 511 N CA 1.033 54.069 53.050 -0.024 0.000 0.858 511 N CB -0.408 38.067 38.487 -0.020 0.000 0.989 511 N HN 0.339 nan 8.380 nan 0.000 0.426 512 N N 0.493 119.179 118.700 -0.024 0.000 2.336 512 N HA 0.139 4.880 4.740 0.002 0.000 0.189 512 N C -0.416 175.091 175.510 -0.006 0.000 1.113 512 N CA -0.171 52.868 53.050 -0.018 0.000 0.858 512 N CB 0.214 38.694 38.487 -0.012 0.000 0.970 512 N HN 0.172 nan 8.380 nan 0.000 0.471 513 A N 0.123 122.935 122.820 -0.013 0.000 2.371 513 A HA 0.354 4.675 4.320 0.002 0.000 0.257 513 A C -0.098 177.486 177.584 0.000 0.000 1.089 513 A CA -0.336 51.698 52.037 -0.005 0.000 0.794 513 A CB 0.196 19.184 19.000 -0.020 0.000 1.029 513 A HN 0.215 nan 8.150 nan 0.000 0.488 514 N N 1.980 120.685 118.700 0.010 0.000 2.439 514 N HA 0.392 5.133 4.740 0.002 0.000 0.249 514 N C -2.821 172.693 175.510 0.006 0.000 1.003 514 N CA -1.456 51.600 53.050 0.010 0.000 0.942 514 N CB 0.931 39.430 38.487 0.019 0.000 1.115 514 N HN 0.290 nan 8.380 nan 0.000 0.505 515 P HA 0.029 nan 4.420 nan 0.000 0.262 515 P C 0.287 177.588 177.300 0.002 0.000 1.182 515 P CA 0.176 63.275 63.100 -0.000 0.000 0.761 515 P CB 0.408 32.107 31.700 -0.002 0.000 0.795 516 M N -0.150 119.450 119.600 0.001 0.000 2.856 516 M HA -0.235 4.246 4.480 0.002 0.000 0.189 516 M C 0.263 176.566 176.300 0.004 0.000 0.612 516 M CA 1.303 56.603 55.300 0.001 0.000 0.673 516 M CB -2.158 30.443 32.600 0.001 0.000 2.440 516 M HN 0.476 nan 8.290 nan 0.000 0.437 517 D N -0.469 119.935 120.400 0.007 0.000 3.045 517 D HA 0.303 4.943 4.640 0.002 0.000 0.196 517 D C 0.066 176.375 176.300 0.015 0.000 1.520 517 D CA 1.519 55.526 54.000 0.011 0.000 1.466 517 D CB 0.678 41.486 40.800 0.015 0.000 1.152 517 D HN 0.555 nan 8.370 nan 0.000 0.254 518 C N 0.835 120.148 119.300 0.022 0.000 3.090 518 C HA 0.818 5.279 4.460 0.002 0.000 0.305 518 C C 0.130 175.140 174.990 0.034 0.000 1.292 518 C CA -1.235 57.803 59.018 0.033 0.000 1.482 518 C CB 0.495 28.264 27.740 0.050 0.000 1.897 518 C HN 0.383 nan 8.230 nan 0.000 0.469 519 L N 1.581 122.832 121.223 0.046 0.000 2.488 519 L HA 0.789 5.130 4.340 0.002 0.000 0.249 519 L C 0.626 177.534 176.870 0.064 0.000 1.151 519 L CA -0.106 54.752 54.840 0.030 0.000 0.806 519 L CB 1.256 43.332 42.059 0.028 0.000 1.261 519 L HN 1.083 nan 8.230 nan 0.000 0.484 520 A N 0.170 122.988 122.820 -0.004 0.000 2.515 520 A HA 0.717 5.038 4.320 0.002 0.000 0.298 520 A C -1.958 175.583 177.584 -0.072 0.000 1.059 520 A CA -0.334 51.736 52.037 0.055 0.000 0.698 520 A CB 1.274 20.297 19.000 0.039 0.000 1.289 520 A HN 0.490 nan 8.150 nan 0.000 0.404 521 Y N 0.061 120.453 120.300 0.153 0.000 2.425 521 Y HA 0.663 5.213 4.550 0.001 0.000 0.344 521 Y C 0.239 176.227 175.900 0.147 0.000 0.969 521 Y CA -0.443 57.755 58.100 0.164 0.000 1.052 521 Y CB 2.225 40.822 38.460 0.228 0.000 1.215 521 Y HN 0.783 nan 8.280 nan 0.000 0.451 522 R N 2.857 123.510 120.500 0.256 0.000 2.294 522 R HA 0.550 4.891 4.340 0.002 0.000 0.319 522 R C -2.195 174.284 176.300 0.299 0.000 0.984 522 R CA -0.515 55.709 56.100 0.207 0.000 0.861 522 R CB 0.395 30.768 30.300 0.122 0.000 1.104 522 R HN 0.525 nan 8.270 nan 0.000 0.451 523 F N 4.352 124.345 119.950 0.071 0.000 2.828 523 F HA 0.389 4.916 4.527 0.001 0.000 0.355 523 F C -1.358 174.488 175.800 0.077 0.000 1.200 523 F CA -1.085 56.937 58.000 0.036 0.000 1.062 523 F CB 1.238 40.217 39.000 -0.033 0.000 1.351 523 F HN 0.544 nan 8.300 nan 0.000 0.504 524 D N 6.457 126.673 120.400 -0.306 0.000 2.210 524 D HA 0.449 5.090 4.640 0.002 0.000 0.249 524 D C -0.155 175.800 176.300 -0.575 0.000 1.078 524 D CA 0.167 53.986 54.000 -0.301 0.000 0.875 524 D CB 2.327 43.032 40.800 -0.158 0.000 1.175 524 D HN 0.400 nan 8.370 nan 0.000 0.440 525 I N 1.192 121.530 120.570 -0.387 0.000 2.404 525 I HA 0.232 4.402 4.170 0.002 0.000 0.293 525 I C -0.333 175.680 176.117 -0.173 0.000 0.992 525 I CA -0.925 60.156 61.300 -0.365 0.000 1.149 525 I CB 2.026 39.852 38.000 -0.291 0.000 1.315 525 I HN -0.074 nan 8.210 nan 0.000 0.446 526 V N 7.064 126.901 119.914 -0.128 0.000 2.334 526 V HA 0.426 4.547 4.120 0.002 0.000 0.281 526 V C 0.179 176.263 176.094 -0.017 0.000 1.016 526 V CA -0.503 61.759 62.300 -0.064 0.000 0.832 526 V CB 1.134 32.919 31.823 -0.064 0.000 0.999 526 V HN 0.507 nan 8.190 nan 0.000 0.439 527 L N 3.714 124.942 121.223 0.008 0.000 2.416 527 L HA 0.594 4.935 4.340 0.002 0.000 0.263 527 L C 0.794 177.702 176.870 0.064 0.000 1.065 527 L CA -1.007 53.860 54.840 0.044 0.000 0.798 527 L CB 0.837 42.928 42.059 0.053 0.000 1.267 527 L HN 0.506 nan 8.230 nan 0.000 0.467 528 R N 0.259 120.816 120.500 0.094 0.000 2.585 528 R HA 0.100 4.441 4.340 0.002 0.000 0.275 528 R C 0.215 176.648 176.300 0.222 0.000 1.018 528 R CA -0.044 56.139 56.100 0.138 0.000 1.072 528 R CB 0.126 30.526 30.300 0.166 0.000 0.953 528 R HN 0.786 nan 8.270 nan 0.000 0.419 529 G N 2.167 111.041 108.800 0.124 0.000 2.340 529 G HA2 -0.065 3.896 3.960 0.002 0.000 0.245 529 G HA3 -0.065 3.896 3.960 0.002 0.000 0.245 529 G C -0.520 174.576 174.900 0.327 0.000 1.294 529 G CA -0.266 44.938 45.100 0.173 0.000 0.896 529 G HN 0.558 nan 8.290 nan 0.000 0.522 530 Q N 1.284 121.258 119.800 0.290 0.000 2.290 530 Q HA 0.533 4.874 4.340 0.002 0.000 0.259 530 Q C 0.205 176.109 176.000 -0.160 0.000 0.941 530 Q CA -0.843 54.898 55.803 -0.104 0.000 0.912 530 Q CB 0.909 29.593 28.738 -0.089 0.000 1.244 530 Q HN 0.772 nan 8.270 nan 0.000 0.441 531 R N 0.187 120.509 120.500 -0.296 0.000 2.808 531 R HA 0.734 5.075 4.340 0.002 0.000 0.272 531 R C -1.100 175.000 176.300 -0.334 0.000 0.995 531 R CA -0.917 54.988 56.100 -0.326 0.000 0.917 531 R CB 0.729 30.871 30.300 -0.263 0.000 1.217 531 R HN 0.377 nan 8.270 nan 0.000 0.471 532 K N 0.520 120.741 120.400 -0.298 0.000 2.202 532 K HA 0.274 4.595 4.320 0.002 0.000 0.264 532 K C 0.249 176.656 176.600 -0.322 0.000 1.010 532 K CA -0.019 56.112 56.287 -0.260 0.000 0.940 532 K CB 0.185 32.568 32.500 -0.195 0.000 0.983 532 K HN 0.785 nan 8.250 nan 0.000 0.475 533 T N -0.036 114.367 114.554 -0.251 0.000 2.919 533 T HA 0.466 4.817 4.350 0.002 0.000 0.302 533 T C -0.022 174.555 174.700 -0.206 0.000 1.031 533 T CA 0.011 61.966 62.100 -0.241 0.000 1.127 533 T CB -0.006 68.784 68.868 -0.130 0.000 0.952 533 T HN 1.050 nan 8.240 nan 0.000 0.540 534 H N -0.225 118.772 119.070 -0.123 0.000 2.974 534 H HA 0.439 4.995 4.556 0.001 0.000 0.366 534 H C -0.269 174.987 175.328 -0.119 0.000 1.155 534 H CA -2.811 53.078 56.048 -0.266 0.000 1.186 534 H CB -0.132 29.441 29.762 -0.316 0.000 1.799 534 H HN 0.643 nan 8.280 nan 0.000 0.541 535 F N -1.028 119.005 119.950 0.139 0.000 3.100 535 F HA -0.249 4.279 4.527 0.001 0.000 0.283 535 F C 0.032 175.870 175.800 0.063 0.000 0.900 535 F CA 1.102 59.138 58.000 0.060 0.000 1.010 535 F CB -1.349 37.649 39.000 -0.003 0.000 1.029 535 F HN 0.636 nan 8.300 nan 0.000 0.637 536 E N 0.905 121.195 120.200 0.151 0.000 2.283 536 E HA 0.219 4.570 4.350 0.002 0.000 0.278 536 E C 0.642 177.287 176.600 0.074 0.000 1.027 536 E CA -0.526 55.936 56.400 0.104 0.000 0.843 536 E CB 0.491 30.227 29.700 0.060 0.000 1.062 536 E HN 0.250 nan 8.360 nan 0.000 0.401 537 N N 0.900 119.640 118.700 0.067 0.000 2.741 537 N HA -0.227 4.513 4.740 0.002 0.000 0.250 537 N C -0.446 175.097 175.510 0.056 0.000 1.115 537 N CA 0.957 54.037 53.050 0.050 0.000 0.724 537 N CB -1.953 36.554 38.487 0.034 0.000 1.090 537 N HN 0.696 nan 8.380 nan 0.000 0.558 538 C N 0.000 119.349 119.300 0.082 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.075 59.018 0.095 0.000 1.963 538 C CB 0.000 27.776 27.740 0.060 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568