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_J 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 0.000 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N -0.074 122.746 122.820 -0.001 0.000 2.293 302 A HA 0.728 5.049 4.320 0.001 0.000 0.302 302 A C 0.161 177.750 177.584 0.007 0.000 1.119 302 A CA 0.379 52.418 52.037 0.003 0.000 0.823 302 A CB 0.607 19.608 19.000 0.002 0.000 1.097 302 A HN 0.963 nan 8.150 nan 0.000 0.491 303 Q N 0.208 120.014 119.800 0.009 0.000 2.351 303 Q HA 0.562 4.903 4.340 0.001 0.000 0.273 303 Q C -1.020 174.989 176.000 0.014 0.000 1.077 303 Q CA -0.441 55.366 55.803 0.008 0.000 0.843 303 Q CB 1.169 29.907 28.738 0.000 0.000 1.367 303 Q HN 0.846 nan 8.270 nan 0.000 0.449 304 D N 0.097 120.503 120.400 0.010 0.000 2.441 304 D HA 0.266 4.907 4.640 0.001 0.000 0.221 304 D C 0.117 176.411 176.300 -0.010 0.000 1.156 304 D CA 0.168 54.176 54.000 0.013 0.000 0.896 304 D CB 0.182 40.991 40.800 0.015 0.000 1.028 304 D HN 0.648 nan 8.370 nan 0.000 0.509 305 N N 0.480 119.166 118.700 -0.022 0.000 2.113 305 N HA 0.108 4.849 4.740 0.001 0.000 0.223 305 N C -0.628 174.820 175.510 -0.102 0.000 1.310 305 N CA -0.459 52.558 53.050 -0.056 0.000 0.896 305 N CB 0.810 39.267 38.487 -0.050 0.000 1.097 305 N HN 0.012 nan 8.380 nan 0.000 0.507 306 S N 0.210 115.844 115.700 -0.109 0.000 2.578 306 S HA 0.619 5.090 4.470 0.001 0.000 0.301 306 S C -0.786 173.649 174.600 -0.275 0.000 1.091 306 S CA -0.781 57.272 58.200 -0.247 0.000 1.032 306 S CB 1.665 64.670 63.200 -0.325 0.000 1.064 306 S HN 0.076 nan 8.310 nan 0.000 0.508 307 R N 0.963 121.207 120.500 -0.426 0.000 2.628 307 R HA 0.514 4.855 4.340 0.001 0.000 0.288 307 R C -1.714 174.290 176.300 -0.493 0.000 0.980 307 R CA -0.515 55.412 56.100 -0.288 0.000 0.891 307 R CB 1.074 31.272 30.300 -0.171 0.000 1.188 307 R HN 0.542 nan 8.270 nan 0.000 0.450 308 F N 0.818 120.783 119.950 0.025 0.000 2.443 308 F HA 0.332 4.860 4.527 0.001 0.000 0.335 308 F C 0.768 176.593 175.800 0.040 0.000 1.104 308 F CA -0.984 57.042 58.000 0.043 0.000 1.013 308 F CB 1.439 40.461 39.000 0.036 0.000 1.136 308 F HN 0.016 nan 8.300 nan 0.000 0.470 309 V N 5.103 125.126 119.914 0.182 0.000 2.617 309 V HA -0.085 4.036 4.120 0.001 0.000 0.304 309 V C 0.621 176.778 176.094 0.105 0.000 1.040 309 V CA -0.243 62.114 62.300 0.095 0.000 1.149 309 V CB -0.298 31.524 31.823 -0.001 0.000 0.914 309 V HN 0.350 nan 8.190 nan 0.000 0.487 310 I N 5.464 126.080 120.570 0.076 0.000 2.710 310 I HA 0.076 4.247 4.170 0.001 0.000 0.286 310 I C 1.108 177.266 176.117 0.068 0.000 1.181 310 I CA 0.403 61.746 61.300 0.073 0.000 1.430 310 I CB -0.279 37.756 38.000 0.058 0.000 1.367 310 I HN 0.627 nan 8.210 nan 0.000 0.577 311 R N 3.435 123.986 120.500 0.086 0.000 2.537 311 R HA 0.010 4.351 4.340 0.001 0.000 0.280 311 R C -0.109 176.275 176.300 0.139 0.000 1.058 311 R CA -0.294 55.884 56.100 0.130 0.000 1.057 311 R CB 0.338 30.708 30.300 0.117 0.000 0.973 311 R HN 0.459 nan 8.270 nan 0.000 0.438 312 D N 2.706 123.212 120.400 0.177 0.000 2.441 312 D HA 0.053 4.694 4.640 0.001 0.000 0.221 312 D C 0.394 176.866 176.300 0.285 0.000 1.156 312 D CA -0.092 54.003 54.000 0.159 0.000 0.896 312 D CB 0.573 41.413 40.800 0.067 0.000 1.028 312 D HN 0.352 nan 8.370 nan 0.000 0.509 313 R N 2.575 123.203 120.500 0.214 0.000 2.328 313 R HA 0.094 4.435 4.340 0.001 0.000 0.200 313 R C 0.795 177.208 176.300 0.189 0.000 0.983 313 R CA 0.056 56.284 56.100 0.213 0.000 1.062 313 R CB 0.331 30.706 30.300 0.124 0.000 0.956 313 R HN 0.311 nan 8.270 nan 0.000 0.479 314 N N -0.557 118.260 118.700 0.194 0.000 2.368 314 N HA -0.080 4.661 4.740 0.001 0.000 0.178 314 N C 0.928 176.559 175.510 0.201 0.000 1.076 314 N CA 0.365 53.512 53.050 0.161 0.000 0.889 314 N CB 0.240 38.808 38.487 0.134 0.000 1.040 314 N HN 0.381 nan 8.380 nan 0.000 0.463 315 W N 1.810 123.119 121.300 0.014 0.000 2.480 315 W HA 0.009 4.669 4.660 -0.001 0.000 0.299 315 W C 0.334 176.810 176.519 -0.072 0.000 1.187 315 W CA 0.705 58.016 57.345 -0.057 0.000 1.347 315 W CB -0.125 29.260 29.460 -0.125 0.000 1.121 315 W HN -0.011 nan 8.180 nan 0.000 0.533 316 H N 1.477 120.658 119.070 0.184 0.000 2.679 316 H HA 0.105 4.663 4.556 0.002 0.000 0.369 316 H C -1.754 173.586 175.328 0.019 0.000 1.178 316 H CA -0.875 55.218 56.048 0.073 0.000 1.419 316 H CB 0.205 30.037 29.762 0.117 0.000 1.458 316 H HN -0.115 nan 8.280 nan 0.000 0.605 317 P HA 0.028 nan 4.420 nan 0.000 0.272 317 P C 0.055 177.414 177.300 0.099 0.000 1.223 317 P CA -0.355 62.794 63.100 0.083 0.000 0.784 317 P CB 1.223 32.968 31.700 0.076 0.000 0.923 318 K N 1.117 121.562 120.400 0.075 0.000 2.120 318 K HA 0.286 4.607 4.320 0.001 0.000 0.245 318 K C 1.484 178.123 176.600 0.064 0.000 1.024 318 K CA -0.310 56.017 56.287 0.067 0.000 0.906 318 K CB 0.363 32.894 32.500 0.053 0.000 1.051 318 K HN 0.431 nan 8.250 nan 0.000 0.491 319 A N 1.136 123.985 122.820 0.047 0.000 1.872 319 A HA -0.088 4.233 4.320 0.001 0.000 0.214 319 A C 0.808 178.407 177.584 0.026 0.000 1.187 319 A CA 0.951 53.009 52.037 0.035 0.000 0.614 319 A CB -0.172 18.841 19.000 0.021 0.000 0.826 319 A HN 0.410 nan 8.150 nan 0.000 0.442 320 L N 2.189 123.426 121.223 0.024 0.000 2.282 320 L HA 0.414 4.754 4.340 0.001 0.000 0.287 320 L C -0.123 176.767 176.870 0.032 0.000 1.075 320 L CA 0.618 55.467 54.840 0.016 0.000 0.839 320 L CB 0.455 42.520 42.059 0.009 0.000 1.219 320 L HN 0.263 nan 8.230 nan 0.000 0.434 321 T N 2.481 117.063 114.554 0.046 0.000 3.068 321 T HA 0.413 4.764 4.350 0.001 0.000 0.364 321 T C -2.003 172.742 174.700 0.076 0.000 1.161 321 T CA -1.581 60.564 62.100 0.075 0.000 1.155 321 T CB 1.081 70.025 68.868 0.127 0.000 1.060 321 T HN 0.327 nan 8.240 nan 0.000 0.513 322 P HA -0.131 nan 4.420 nan 0.000 0.217 322 P C 1.063 178.393 177.300 0.050 0.000 1.148 322 P CA 1.082 64.200 63.100 0.030 0.000 0.834 322 P CB 0.122 31.832 31.700 0.016 0.000 0.783 323 D N -2.568 117.876 120.400 0.074 0.000 2.218 323 D HA -0.146 4.494 4.640 0.001 0.000 0.204 323 D C 0.533 176.928 176.300 0.159 0.000 0.976 323 D CA 0.943 54.990 54.000 0.079 0.000 0.853 323 D CB -0.553 40.286 40.800 0.064 0.000 0.939 323 D HN 0.219 nan 8.370 nan 0.000 0.481 324 Y N 2.268 122.603 120.300 0.057 0.000 2.676 324 Y HA 0.193 4.744 4.550 0.002 0.000 0.338 324 Y C 1.032 176.979 175.900 0.078 0.000 1.057 324 Y CA -1.173 57.005 58.100 0.130 0.000 1.314 324 Y CB -0.269 38.287 38.460 0.159 0.000 1.164 324 Y HN -0.245 nan 8.280 nan 0.000 0.509 325 K N 1.464 121.938 120.400 0.123 0.000 2.089 325 K HA -0.190 4.131 4.320 0.001 0.000 0.210 325 K C 1.507 178.042 176.600 -0.108 0.000 1.048 325 K CA 2.260 58.538 56.287 -0.016 0.000 0.926 325 K CB -0.034 32.450 32.500 -0.026 0.000 0.714 325 K HN 0.532 nan 8.250 nan 0.000 0.448 326 T N 0.675 115.115 114.554 -0.191 0.000 2.929 326 T HA -0.109 4.242 4.350 0.001 0.000 0.271 326 T C 1.957 176.462 174.700 -0.324 0.000 1.085 326 T CA 1.458 63.416 62.100 -0.237 0.000 1.125 326 T CB -0.206 68.550 68.868 -0.188 0.000 0.874 326 T HN 0.385 nan 8.240 nan 0.000 0.494 327 S N 0.852 116.269 115.700 -0.471 0.000 2.522 327 S HA 0.079 4.550 4.470 0.001 0.000 0.227 327 S C 1.920 176.436 174.600 -0.140 0.000 0.986 327 S CA 0.127 58.142 58.200 -0.309 0.000 0.929 327 S CB -0.710 62.315 63.200 -0.292 0.000 0.769 327 S HN 0.510 nan 8.310 nan 0.000 0.529 328 I N 1.762 122.264 120.570 -0.112 0.000 2.202 328 I HA -0.066 4.105 4.170 0.001 0.000 0.242 328 I C 2.938 179.024 176.117 -0.051 0.000 1.091 328 I CA 1.367 62.630 61.300 -0.061 0.000 1.368 328 I CB -0.475 37.497 38.000 -0.047 0.000 1.058 328 I HN 0.457 nan 8.210 nan 0.000 0.410 329 A N 0.297 123.083 122.820 -0.058 0.000 2.132 329 A HA 0.059 4.380 4.320 0.001 0.000 0.213 329 A C 1.800 179.358 177.584 -0.042 0.000 1.154 329 A CA 0.439 52.451 52.037 -0.042 0.000 0.753 329 A CB -0.183 18.794 19.000 -0.038 0.000 0.826 329 A HN 0.312 nan 8.150 nan 0.000 0.469 330 R N 0.756 121.220 120.500 -0.060 0.000 2.831 330 R HA 0.189 4.529 4.340 0.001 0.000 0.337 330 R C -0.638 175.637 176.300 -0.042 0.000 1.200 330 R CA 0.375 56.445 56.100 -0.051 0.000 1.088 330 R CB 0.205 30.467 30.300 -0.063 0.000 1.397 330 R HN 0.466 nan 8.270 nan 0.000 0.581 331 S N -0.312 115.369 115.700 -0.033 0.000 2.532 331 S HA 0.550 5.020 4.470 0.001 0.000 0.299 331 S C -2.689 171.905 174.600 -0.010 0.000 1.105 331 S CA -1.784 56.405 58.200 -0.019 0.000 1.018 331 S CB 2.308 65.497 63.200 -0.019 0.000 1.021 331 S HN -0.113 nan 8.310 nan 0.000 0.483 332 P HA 0.366 nan 4.420 nan 0.000 0.271 332 P C 0.467 177.768 177.300 0.001 0.000 1.216 332 P CA -0.586 62.514 63.100 -0.000 0.000 0.771 332 P CB 0.532 32.234 31.700 0.003 0.000 0.864 333 R N 0.887 121.388 120.500 0.001 0.000 2.173 333 R HA 0.091 4.432 4.340 0.001 0.000 0.208 333 R C 0.631 176.934 176.300 0.005 0.000 1.035 333 R CA 0.742 56.843 56.100 0.002 0.000 1.004 333 R CB 0.028 30.328 30.300 0.000 0.000 0.917 333 R HN 0.585 nan 8.270 nan 0.000 0.462 334 Q N 0.212 120.015 119.800 0.005 0.000 2.260 334 Q HA 0.426 4.767 4.340 0.001 0.000 0.238 334 Q C -0.362 175.643 176.000 0.009 0.000 0.948 334 Q CA -0.344 55.462 55.803 0.006 0.000 0.895 334 Q CB 1.292 30.033 28.738 0.006 0.000 1.218 334 Q HN 0.060 nan 8.270 nan 0.000 0.470 335 A N 1.851 124.677 122.820 0.010 0.000 2.371 335 A HA 0.362 4.683 4.320 0.001 0.000 0.257 335 A C 0.015 177.606 177.584 0.013 0.000 1.089 335 A CA -0.463 51.581 52.037 0.013 0.000 0.794 335 A CB 0.120 19.129 19.000 0.014 0.000 1.029 335 A HN 0.672 nan 8.150 nan 0.000 0.488 336 L N 1.991 123.222 121.223 0.015 0.000 2.455 336 L HA 0.150 4.491 4.340 0.001 0.000 0.272 336 L C -0.194 176.685 176.870 0.015 0.000 1.174 336 L CA -0.400 54.448 54.840 0.014 0.000 0.869 336 L CB 0.525 42.593 42.059 0.015 0.000 1.130 336 L HN 0.407 nan 8.230 nan 0.000 0.474 337 V N 2.795 122.717 119.914 0.013 0.000 2.461 337 V HA 0.090 4.211 4.120 0.001 0.000 0.275 337 V C 0.492 176.596 176.094 0.017 0.000 1.047 337 V CA -0.223 62.086 62.300 0.015 0.000 0.955 337 V CB 1.275 33.106 31.823 0.013 0.000 0.988 337 V HN 0.775 nan 8.190 nan 0.000 0.471 338 S N 6.513 122.225 115.700 0.019 0.000 2.465 338 S HA 0.611 5.082 4.470 0.001 0.000 0.279 338 S C -0.156 174.458 174.600 0.023 0.000 1.201 338 S CA -0.350 57.863 58.200 0.023 0.000 1.053 338 S CB 0.216 63.431 63.200 0.026 0.000 0.953 338 S HN 0.646 nan 8.310 nan 0.000 0.488 339 I N 1.362 121.947 120.570 0.025 0.000 2.569 339 I HA 0.681 4.852 4.170 0.001 0.000 0.296 339 I C -2.353 173.784 176.117 0.032 0.000 1.028 339 I CA -2.508 58.807 61.300 0.026 0.000 1.082 339 I CB 1.269 39.282 38.000 0.022 0.000 1.264 339 I HN 0.316 nan 8.210 nan 0.000 0.429 340 P HA 0.185 nan 4.420 nan 0.000 0.272 340 P C -1.132 176.195 177.300 0.044 0.000 1.223 340 P CA -0.272 62.851 63.100 0.039 0.000 0.784 340 P CB 0.746 32.468 31.700 0.036 0.000 0.923 341 Q N 0.744 120.577 119.800 0.056 0.000 2.297 341 Q HA 0.314 4.655 4.340 0.001 0.000 0.267 341 Q C 0.544 176.579 176.000 0.057 0.000 1.006 341 Q CA -0.007 55.838 55.803 0.070 0.000 0.896 341 Q CB 0.622 29.424 28.738 0.107 0.000 1.186 341 Q HN 0.601 nan 8.270 nan 0.000 0.392 342 S N 1.403 117.135 115.700 0.053 0.000 2.810 342 S HA 0.390 4.861 4.470 0.001 0.000 0.315 342 S C 0.740 175.370 174.600 0.049 0.000 1.138 342 S CA -0.913 57.313 58.200 0.042 0.000 0.889 342 S CB 0.526 63.744 63.200 0.031 0.000 1.236 342 S HN 0.752 nan 8.310 nan 0.000 0.548 343 I N 1.159 121.751 120.570 0.037 0.000 2.423 343 I HA -0.177 3.994 4.170 0.001 0.000 0.254 343 I C 1.986 178.123 176.117 0.033 0.000 1.151 343 I CA 1.432 62.754 61.300 0.037 0.000 1.421 343 I CB -0.326 37.688 38.000 0.023 0.000 1.079 343 I HN 0.726 nan 8.210 nan 0.000 0.431 344 S N 0.451 116.167 115.700 0.027 0.000 2.383 344 S HA -0.173 4.298 4.470 0.001 0.000 0.227 344 S C 1.680 176.290 174.600 0.016 0.000 1.026 344 S CA 1.533 59.744 58.200 0.018 0.000 0.981 344 S CB -0.114 63.095 63.200 0.015 0.000 0.818 344 S HN 0.513 nan 8.310 nan 0.000 0.472 345 E N 0.354 120.570 120.200 0.028 0.000 2.216 345 E HA 0.006 4.357 4.350 0.001 0.000 0.192 345 E C 2.204 178.820 176.600 0.028 0.000 0.973 345 E CA 1.158 57.570 56.400 0.020 0.000 0.851 345 E CB -0.233 29.489 29.700 0.036 0.000 0.804 345 E HN 0.613 nan 8.360 nan 0.000 0.477 346 T N -1.669 112.950 114.554 0.108 0.000 3.129 346 T HA 0.044 4.395 4.350 0.001 0.000 0.251 346 T C 0.921 175.743 174.700 0.204 0.000 1.117 346 T CA 0.411 62.663 62.100 0.255 0.000 1.034 346 T CB -0.412 68.633 68.868 0.294 0.000 0.968 346 T HN 0.137 nan 8.240 nan 0.000 0.526 347 T N -1.668 112.934 114.554 0.080 0.000 2.949 347 T HA 0.781 5.132 4.350 0.001 0.000 0.287 347 T C 0.014 174.714 174.700 -0.001 0.000 1.034 347 T CA -0.467 61.662 62.100 0.049 0.000 1.018 347 T CB 1.897 70.782 68.868 0.029 0.000 1.135 347 T HN 0.533 nan 8.240 nan 0.000 0.532 348 G N 0.624 109.415 108.800 -0.014 0.000 2.601 348 G HA2 0.626 4.587 3.960 0.001 0.000 0.291 348 G HA3 0.626 4.587 3.960 0.001 0.000 0.291 348 G C -3.122 171.726 174.900 -0.086 0.000 1.456 348 G CA -1.156 43.920 45.100 -0.039 0.000 0.804 348 G HN 0.796 nan 8.290 nan 0.000 0.499 349 P HA 0.209 nan 4.420 nan 0.000 0.271 349 P C -0.998 176.009 177.300 -0.489 0.000 1.218 349 P CA -0.388 62.483 63.100 -0.381 0.000 0.780 349 P CB 1.225 32.596 31.700 -0.549 0.000 0.901 350 N N 1.828 120.221 118.700 -0.511 0.000 2.400 350 N HA 0.219 4.960 4.740 0.001 0.000 0.288 350 N C -0.850 174.354 175.510 -0.509 0.000 1.024 350 N CA -0.502 52.335 53.050 -0.355 0.000 0.894 350 N CB 0.564 38.921 38.487 -0.216 0.000 1.173 350 N HN 0.230 nan 8.380 nan 0.000 0.487 351 F N 1.245 121.198 119.950 0.005 0.000 2.772 351 F HA 0.251 4.779 4.527 0.001 0.000 0.302 351 F C 1.782 177.634 175.800 0.088 0.000 1.136 351 F CA -0.343 57.686 58.000 0.048 0.000 1.322 351 F CB 0.520 39.607 39.000 0.145 0.000 0.967 351 F HN 0.402 nan 8.300 nan 0.000 0.513 352 S N -1.125 114.602 115.700 0.044 0.000 2.428 352 S HA -0.131 4.340 4.470 0.001 0.000 0.230 352 S C 1.269 175.924 174.600 0.092 0.000 1.014 352 S CA 0.964 59.188 58.200 0.041 0.000 0.957 352 S CB -0.398 62.717 63.200 -0.142 0.000 0.784 352 S HN 0.585 nan 8.310 nan 0.000 0.499 353 H N -0.440 118.690 119.070 0.100 0.000 2.529 353 H HA 0.328 4.885 4.556 0.002 0.000 0.277 353 H C -0.104 175.214 175.328 -0.017 0.000 1.004 353 H CA -0.615 55.458 56.048 0.041 0.000 1.167 353 H CB 0.218 29.988 29.762 0.014 0.000 1.445 353 H HN 0.148 nan 8.280 nan 0.000 0.554 354 L N 1.479 122.705 121.223 0.006 0.000 2.371 354 L HA 0.310 4.651 4.340 0.001 0.000 0.272 354 L C 0.809 177.405 176.870 -0.457 0.000 1.124 354 L CA -0.196 54.499 54.840 -0.240 0.000 0.816 354 L CB 0.911 42.755 42.059 -0.359 0.000 1.129 354 L HN 0.111 nan 8.230 nan 0.000 0.448 355 G N 4.706 113.313 108.800 -0.321 0.000 2.530 355 G HA2 0.323 4.284 3.960 0.001 0.000 0.313 355 G HA3 0.323 4.284 3.960 0.001 0.000 0.313 355 G C -0.629 174.131 174.900 -0.234 0.000 0.971 355 G CA -0.353 44.627 45.100 -0.201 0.000 1.237 355 G HN 0.408 nan 8.290 nan 0.000 0.446 356 F N 1.573 121.559 119.950 0.060 0.000 2.399 356 F HA 0.466 4.995 4.527 0.002 0.000 0.342 356 F C 1.306 177.134 175.800 0.047 0.000 1.106 356 F CA -0.312 57.724 58.000 0.059 0.000 1.196 356 F CB 1.217 40.260 39.000 0.071 0.000 1.163 356 F HN 0.466 nan 8.300 nan 0.000 0.547 357 G N 0.590 109.529 108.800 0.231 0.000 2.539 357 G HA2 0.408 4.369 3.960 0.001 0.000 0.258 357 G HA3 0.408 4.369 3.960 0.001 0.000 0.258 357 G C 0.704 175.669 174.900 0.107 0.000 1.202 357 G CA -0.221 44.950 45.100 0.119 0.000 0.851 357 G HN 0.920 nan 8.290 nan 0.000 0.556 358 A N 0.376 123.172 122.820 -0.041 0.000 2.019 358 A HA -0.048 4.272 4.320 0.001 0.000 0.219 358 A C 1.504 178.991 177.584 -0.162 0.000 1.164 358 A CA 1.228 53.181 52.037 -0.141 0.000 0.644 358 A CB -0.280 18.517 19.000 -0.338 0.000 0.805 358 A HN 0.640 nan 8.150 nan 0.000 0.449 359 H N -0.998 118.103 119.070 0.051 0.000 2.486 359 H HA 0.147 4.704 4.556 0.001 0.000 0.284 359 H C 0.250 175.552 175.328 -0.043 0.000 1.103 359 H CA -0.240 55.767 56.048 -0.070 0.000 1.089 359 H CB 0.076 29.819 29.762 -0.032 0.000 1.603 359 H HN 0.380 nan 8.280 nan 0.000 0.557 360 D N 0.378 120.882 120.400 0.173 0.000 2.218 360 D HA -0.123 4.518 4.640 0.001 0.000 0.204 360 D C 1.709 178.177 176.300 0.280 0.000 0.976 360 D CA 1.171 55.308 54.000 0.229 0.000 0.853 360 D CB 0.072 41.053 40.800 0.301 0.000 0.939 360 D HN 0.748 nan 8.370 nan 0.000 0.481 361 H N -2.613 116.591 119.070 0.223 0.000 2.586 361 H HA 0.251 4.808 4.556 0.001 0.000 0.273 361 H C -0.128 175.405 175.328 0.342 0.000 0.997 361 H CA -0.326 55.907 56.048 0.308 0.000 1.177 361 H CB 0.307 30.079 29.762 0.017 0.000 1.471 361 H HN -0.214 nan 8.280 nan 0.000 0.538 362 D N 1.208 121.518 120.400 -0.149 0.000 2.485 362 D HA 0.093 4.734 4.640 0.001 0.000 0.229 362 D C 0.328 176.662 176.300 0.056 0.000 1.101 362 D CA -0.489 53.474 54.000 -0.061 0.000 0.906 362 D CB 0.860 41.540 40.800 -0.200 0.000 1.019 362 D HN 0.211 nan 8.370 nan 0.000 0.516 363 L N 3.220 124.526 121.223 0.139 0.000 2.622 363 L HA -0.012 4.329 4.340 0.001 0.000 0.233 363 L C 1.929 178.927 176.870 0.214 0.000 1.156 363 L CA 0.484 55.404 54.840 0.133 0.000 0.866 363 L CB -0.230 41.928 42.059 0.164 0.000 0.980 363 L HN 0.404 nan 8.230 nan 0.000 0.448 364 L N -1.523 119.799 121.223 0.166 0.000 2.375 364 L HA 0.046 4.387 4.340 0.001 0.000 0.215 364 L C 1.659 178.575 176.870 0.076 0.000 1.108 364 L CA 1.424 56.351 54.840 0.145 0.000 0.830 364 L CB 0.001 42.113 42.059 0.089 0.000 0.959 364 L HN 0.201 nan 8.230 nan 0.000 0.457 365 L N -1.417 119.812 121.223 0.009 0.000 2.993 365 L HA 0.167 4.508 4.340 0.001 0.000 0.264 365 L C 1.220 178.083 176.870 -0.012 0.000 1.154 365 L CA 0.078 54.874 54.840 -0.075 0.000 0.972 365 L CB -0.116 41.742 42.059 -0.335 0.000 1.373 365 L HN 0.246 nan 8.230 nan 0.000 0.564 366 N N -0.135 118.601 118.700 0.060 0.000 2.521 366 N HA -0.132 4.608 4.740 0.001 0.000 0.188 366 N C 1.061 176.655 175.510 0.140 0.000 1.146 366 N CA 0.715 53.829 53.050 0.106 0.000 0.893 366 N CB -0.062 38.494 38.487 0.115 0.000 0.975 366 N HN 0.280 nan 8.380 nan 0.000 0.451 367 F N 0.886 120.822 119.950 -0.024 0.000 2.537 367 F HA 0.335 4.863 4.527 0.002 0.000 0.275 367 F C 0.298 176.095 175.800 -0.004 0.000 0.947 367 F CA -0.385 57.597 58.000 -0.030 0.000 1.238 367 F CB -0.169 38.796 39.000 -0.058 0.000 1.071 367 F HN 0.012 nan 8.300 nan 0.000 0.749 368 N N 2.442 121.196 118.700 0.089 0.000 2.661 368 N HA -0.273 4.468 4.740 0.001 0.000 0.304 368 N C -0.769 174.693 175.510 -0.080 0.000 1.273 368 N CA 0.774 53.835 53.050 0.019 0.000 0.684 368 N CB -0.385 38.102 38.487 0.000 0.000 1.036 368 N HN 0.520 nan 8.380 nan 0.000 0.527 369 N N 2.414 121.102 118.700 -0.021 0.000 2.541 369 N HA 0.177 4.918 4.740 0.001 0.000 0.297 369 N C 0.599 176.108 175.510 -0.001 0.000 1.503 369 N CA 0.486 53.509 53.050 -0.046 0.000 0.919 369 N CB 0.583 39.050 38.487 -0.033 0.000 1.305 369 N HN 0.797 nan 8.380 nan 0.000 0.501 370 G N 0.018 108.818 108.800 0.000 0.000 2.140 370 G HA2 -0.106 3.855 3.960 0.001 0.000 0.211 370 G HA3 -0.106 3.855 3.960 0.001 0.000 0.211 370 G C 0.178 175.090 174.900 0.020 0.000 1.013 370 G CA -0.235 44.869 45.100 0.007 0.000 0.705 370 G HN 0.699 nan 8.290 nan 0.000 0.508 371 G N -1.734 107.085 108.800 0.031 0.000 2.342 371 G HA2 0.623 4.584 3.960 0.001 0.000 0.297 371 G HA3 0.623 4.584 3.960 0.001 0.000 0.297 371 G C -1.679 173.252 174.900 0.051 0.000 1.313 371 G CA -0.598 44.524 45.100 0.037 0.000 0.830 371 G HN 0.841 nan 8.290 nan 0.000 0.506 372 L N 1.105 122.354 121.223 0.044 0.000 2.334 372 L HA 0.656 4.997 4.340 0.001 0.000 0.275 372 L C -1.957 174.944 176.870 0.052 0.000 1.036 372 L CA -1.731 53.138 54.840 0.048 0.000 0.807 372 L CB 1.501 43.575 42.059 0.025 0.000 1.231 372 L HN 0.294 nan 8.230 nan 0.000 0.438 373 P HA 0.333 nan 4.420 nan 0.000 0.277 373 P C -0.785 176.485 177.300 -0.050 0.000 1.240 373 P CA -0.288 62.822 63.100 0.018 0.000 0.798 373 P CB 0.590 32.295 31.700 0.008 0.000 0.979 374 I N 1.406 121.930 120.570 -0.078 0.000 2.395 374 I HA 0.596 4.767 4.170 0.001 0.000 0.289 374 I C 0.956 176.986 176.117 -0.145 0.000 1.023 374 I CA 0.586 61.835 61.300 -0.085 0.000 1.350 374 I CB 0.438 38.402 38.000 -0.061 0.000 1.409 374 I HN 0.547 nan 8.210 nan 0.000 0.507 375 G N 4.533 113.258 108.800 -0.124 0.000 2.359 375 G HA2 0.001 3.962 3.960 0.001 0.000 0.314 375 G HA3 0.001 3.962 3.960 0.001 0.000 0.314 375 G C -1.340 173.488 174.900 -0.119 0.000 1.364 375 G CA -1.028 43.982 45.100 -0.151 0.000 0.978 375 G HN 0.566 nan 8.290 nan 0.000 0.615 376 E N 0.930 121.057 120.200 -0.121 0.000 2.081 376 E HA 0.280 4.631 4.350 0.001 0.000 0.270 376 E C 0.381 176.945 176.600 -0.059 0.000 1.180 376 E CA -0.115 56.236 56.400 -0.081 0.000 0.926 376 E CB 0.455 30.102 29.700 -0.089 0.000 1.035 376 E HN 0.390 nan 8.360 nan 0.000 0.418 377 R N 3.376 123.860 120.500 -0.026 0.000 2.458 377 R HA 0.170 4.511 4.340 0.001 0.000 0.303 377 R C 0.265 176.598 176.300 0.055 0.000 1.013 377 R CA 0.288 56.395 56.100 0.011 0.000 1.026 377 R CB -0.293 30.017 30.300 0.018 0.000 0.948 377 R HN 0.531 nan 8.270 nan 0.000 0.417 378 I N -0.801 119.829 120.570 0.100 0.000 2.828 378 I HA 0.548 4.719 4.170 0.001 0.000 0.302 378 I C -0.585 175.663 176.117 0.218 0.000 1.101 378 I CA -1.281 60.127 61.300 0.180 0.000 1.031 378 I CB 2.049 40.215 38.000 0.277 0.000 1.231 378 I HN 0.365 nan 8.210 nan 0.000 0.427 379 I N 4.236 124.948 120.570 0.236 0.000 2.354 379 I HA 0.398 4.569 4.170 0.001 0.000 0.292 379 I C -0.735 175.578 176.117 0.326 0.000 0.989 379 I CA -0.996 60.451 61.300 0.245 0.000 1.188 379 I CB 1.998 40.096 38.000 0.162 0.000 1.342 379 I HN 0.318 nan 8.210 nan 0.000 0.457 380 V N 6.505 126.660 119.914 0.402 0.000 2.293 380 V HA 0.653 4.774 4.120 0.001 0.000 0.275 380 V C 0.267 176.619 176.094 0.430 0.000 1.021 380 V CA -0.265 62.324 62.300 0.482 0.000 0.815 380 V CB 0.962 33.134 31.823 0.583 0.000 1.025 380 V HN 0.836 nan 8.190 nan 0.000 0.448 381 A N 3.725 126.663 122.820 0.196 0.000 2.386 381 A HA 1.084 5.405 4.320 0.001 0.000 0.308 381 A C 0.161 177.552 177.584 -0.322 0.000 1.128 381 A CA -0.060 51.893 52.037 -0.139 0.000 0.789 381 A CB 2.171 21.138 19.000 -0.055 0.000 1.325 381 A HN 1.276 nan 8.150 nan 0.000 0.437 382 G N -0.454 107.933 108.800 -0.688 0.000 2.325 382 G HA2 0.520 4.481 3.960 0.001 0.000 0.295 382 G HA3 0.520 4.481 3.960 0.001 0.000 0.295 382 G C -1.578 173.147 174.900 -0.293 0.000 1.274 382 G CA -0.734 44.138 45.100 -0.380 0.000 0.857 382 G HN 0.762 nan 8.290 nan 0.000 0.499 383 R N -0.859 119.541 120.500 -0.167 0.000 2.686 383 R HA 0.665 5.006 4.340 0.001 0.000 0.286 383 R C -1.350 174.906 176.300 -0.072 0.000 0.969 383 R CA -0.614 55.308 56.100 -0.297 0.000 0.898 383 R CB 2.338 32.291 30.300 -0.579 0.000 1.183 383 R HN 0.386 nan 8.270 nan 0.000 0.456 384 V N 5.194 125.084 119.914 -0.041 0.000 2.334 384 V HA 0.366 4.486 4.120 0.001 0.000 0.281 384 V C -0.082 175.987 176.094 -0.041 0.000 1.016 384 V CA -0.600 61.700 62.300 -0.001 0.000 0.832 384 V CB 1.125 32.985 31.823 0.062 0.000 0.999 384 V HN 0.564 nan 8.190 nan 0.000 0.439 385 V N 1.406 121.293 119.914 -0.045 0.000 3.074 385 V HA 0.840 4.961 4.120 0.001 0.000 0.314 385 V C -0.457 175.641 176.094 0.006 0.000 1.117 385 V CA -0.851 61.433 62.300 -0.026 0.000 1.014 385 V CB 2.238 34.032 31.823 -0.047 0.000 1.057 385 V HN 0.734 nan 8.190 nan 0.000 0.438 386 D N 0.942 121.368 120.400 0.043 0.000 2.506 386 D HA 0.223 4.864 4.640 0.001 0.000 0.272 386 D C 0.767 177.077 176.300 0.016 0.000 1.214 386 D CA -0.394 53.647 54.000 0.067 0.000 1.067 386 D CB 0.750 41.638 40.800 0.148 0.000 1.117 386 D HN 0.624 nan 8.370 nan 0.000 0.578 387 Q N -1.482 118.292 119.800 -0.042 0.000 2.437 387 Q HA -0.109 4.232 4.340 0.001 0.000 0.210 387 Q C 1.038 176.895 176.000 -0.238 0.000 0.972 387 Q CA 0.949 56.643 55.803 -0.181 0.000 0.903 387 Q CB -0.254 28.314 28.738 -0.284 0.000 0.967 387 Q HN 0.529 nan 8.270 nan 0.000 0.486 388 Y N -1.042 119.245 120.300 -0.021 0.000 2.511 388 Y HA 0.116 4.667 4.550 0.002 0.000 0.279 388 Y C 1.649 177.535 175.900 -0.025 0.000 1.157 388 Y CA 0.356 58.442 58.100 -0.024 0.000 1.300 388 Y CB 0.786 39.232 38.460 -0.023 0.000 1.052 388 Y HN 0.222 nan 8.280 nan 0.000 0.529 389 G N 0.530 109.384 108.800 0.090 0.000 2.175 389 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 389 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 389 G C 0.347 175.271 174.900 0.040 0.000 0.982 389 G CA 0.015 45.140 45.100 0.042 0.000 0.641 389 G HN 0.303 nan 8.290 nan 0.000 0.527 390 K N 1.545 121.989 120.400 0.073 0.000 2.379 390 K HA 0.406 4.727 4.320 0.001 0.000 0.284 390 K C -2.233 174.383 176.600 0.027 0.000 1.044 390 K CA -1.528 54.787 56.287 0.047 0.000 0.974 390 K CB 0.703 33.236 32.500 0.056 0.000 0.962 390 K HN 0.063 nan 8.250 nan 0.000 0.474 391 P HA -0.045 nan 4.420 nan 0.000 0.269 391 P C -1.121 176.185 177.300 0.011 0.000 1.209 391 P CA -0.325 62.765 63.100 -0.017 0.000 0.776 391 P CB 0.679 32.363 31.700 -0.026 0.000 0.876 392 V N 4.887 124.808 119.914 0.012 0.000 2.257 392 V HA 0.269 4.390 4.120 0.001 0.000 0.269 392 V C -1.862 174.257 176.094 0.043 0.000 1.040 392 V CA -1.713 60.612 62.300 0.043 0.000 0.813 392 V CB 0.775 32.634 31.823 0.059 0.000 1.065 392 V HN 0.570 nan 8.190 nan 0.000 0.457 393 P HA 0.256 nan 4.420 nan 0.000 0.276 393 P C -0.077 177.259 177.300 0.060 0.000 1.244 393 P CA -0.291 62.838 63.100 0.048 0.000 0.801 393 P CB 0.507 32.232 31.700 0.042 0.000 1.006 394 N N -2.278 116.459 118.700 0.062 0.000 2.716 394 N HA -0.154 4.587 4.740 0.001 0.000 0.250 394 N C -0.338 175.241 175.510 0.115 0.000 1.033 394 N CA 0.950 54.046 53.050 0.077 0.000 0.727 394 N CB -1.487 37.039 38.487 0.065 0.000 0.950 394 N HN 0.450 nan 8.380 nan 0.000 0.541 395 T N 0.195 114.817 114.554 0.114 0.000 2.895 395 T HA 0.546 4.897 4.350 0.001 0.000 0.283 395 T C -0.445 174.344 174.700 0.148 0.000 1.014 395 T CA -0.713 61.477 62.100 0.150 0.000 1.037 395 T CB 1.023 69.963 68.868 0.120 0.000 1.006 395 T HN 0.202 nan 8.240 nan 0.000 0.468 396 L N 5.597 126.934 121.223 0.190 0.000 2.281 396 L HA 0.565 4.905 4.340 0.001 0.000 0.285 396 L C -0.958 175.956 176.870 0.072 0.000 1.074 396 L CA 0.025 54.923 54.840 0.097 0.000 0.817 396 L CB 0.682 42.694 42.059 -0.077 0.000 1.168 396 L HN 0.370 nan 8.230 nan 0.000 0.434 397 V N 5.491 125.452 119.914 0.079 0.000 2.350 397 V HA 0.451 4.572 4.120 0.001 0.000 0.285 397 V C -0.246 175.956 176.094 0.181 0.000 1.014 397 V CA -0.659 61.711 62.300 0.116 0.000 0.831 397 V CB 1.295 33.149 31.823 0.052 0.000 1.000 397 V HN 0.756 nan 8.190 nan 0.000 0.433 398 E N 5.088 125.349 120.200 0.100 0.000 2.195 398 E HA 0.799 5.149 4.350 0.001 0.000 0.271 398 E C -0.678 175.847 176.600 -0.125 0.000 0.923 398 E CA -0.798 55.637 56.400 0.058 0.000 0.790 398 E CB 2.372 32.127 29.700 0.091 0.000 1.155 398 E HN 0.729 nan 8.360 nan 0.000 0.402 399 M N 0.567 119.996 119.600 -0.285 0.000 2.575 399 M HA 0.754 5.235 4.480 0.001 0.000 0.284 399 M C -1.868 174.398 176.300 -0.057 0.000 1.253 399 M CA -0.702 54.283 55.300 -0.525 0.000 0.861 399 M CB 1.333 33.080 32.600 -1.422 0.000 1.733 399 M HN 0.567 nan 8.290 nan 0.000 0.462 400 W N 0.635 121.756 121.300 -0.300 0.000 3.296 400 W HA 0.827 5.488 4.660 0.002 0.000 0.314 400 W C -1.767 174.742 176.519 -0.017 0.000 1.238 400 W CA -0.452 56.799 57.345 -0.156 0.000 1.193 400 W CB 0.801 30.187 29.460 -0.123 0.000 1.383 400 W HN 1.181 nan 8.180 nan 0.000 0.545 401 Q N 1.665 121.554 119.800 0.148 0.000 2.814 401 Q HA 0.837 5.178 4.340 0.001 0.000 0.322 401 Q C -1.385 174.658 176.000 0.072 0.000 0.861 401 Q CA -1.251 54.604 55.803 0.088 0.000 0.773 401 Q CB 1.545 30.297 28.738 0.024 0.000 1.423 401 Q HN 0.906 nan 8.270 nan 0.000 0.495 402 A N 0.720 123.454 122.820 -0.144 0.000 2.247 402 A HA 0.673 4.994 4.320 0.001 0.000 0.313 402 A C -0.447 177.126 177.584 -0.018 0.000 1.109 402 A CA -0.221 51.600 52.037 -0.359 0.000 0.890 402 A CB 0.294 18.828 19.000 -0.776 0.000 1.239 402 A HN 0.813 nan 8.150 nan 0.000 0.506 403 N N -0.771 117.899 118.700 -0.049 0.000 2.366 403 N HA 0.398 5.139 4.740 0.001 0.000 0.277 403 N C 0.872 176.256 175.510 -0.210 0.000 1.275 403 N CA 0.190 53.140 53.050 -0.165 0.000 0.964 403 N CB 0.084 38.525 38.487 -0.077 0.000 1.167 403 N HN 0.643 nan 8.380 nan 0.000 0.568 404 A N -1.432 121.225 122.820 -0.271 0.000 2.076 404 A HA 0.017 4.338 4.320 0.001 0.000 0.220 404 A C 1.776 179.314 177.584 -0.076 0.000 1.160 404 A CA 1.690 53.615 52.037 -0.186 0.000 0.653 404 A CB -1.462 17.424 19.000 -0.190 0.000 0.801 404 A HN 0.823 nan 8.150 nan 0.000 0.455 405 G N -2.512 106.267 108.800 -0.036 0.000 2.986 405 G HA2 0.387 4.348 3.960 0.001 0.000 0.213 405 G HA3 0.387 4.348 3.960 0.001 0.000 0.213 405 G C 1.045 176.057 174.900 0.187 0.000 1.156 405 G CA 0.467 45.602 45.100 0.059 0.000 0.763 405 G HN 1.606 nan 8.290 nan 0.000 0.547 406 G N -0.469 108.397 108.800 0.109 0.000 2.130 406 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 406 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 406 G C 0.172 175.106 174.900 0.055 0.000 0.999 406 G CA 0.172 45.367 45.100 0.159 0.000 0.686 406 G HN 0.678 nan 8.290 nan 0.000 0.515 407 R N 0.429 120.924 120.500 -0.007 0.000 2.338 407 R HA 0.675 5.016 4.340 0.001 0.000 0.317 407 R C 0.026 176.250 176.300 -0.126 0.000 0.968 407 R CA -0.725 55.381 56.100 0.011 0.000 0.849 407 R CB 0.415 30.748 30.300 0.056 0.000 1.128 407 R HN 0.410 nan 8.270 nan 0.000 0.448 408 H N 1.597 120.643 119.070 -0.040 0.000 2.483 408 H HA 0.360 4.916 4.556 0.001 0.000 0.338 408 H C -0.247 175.082 175.328 0.002 0.000 1.152 408 H CA -0.724 55.310 56.048 -0.024 0.000 1.264 408 H CB 1.090 30.818 29.762 -0.056 0.000 1.510 408 H HN 0.358 nan 8.280 nan 0.000 0.530 409 R N 2.649 123.208 120.500 0.098 0.000 3.266 409 R HA 0.106 4.447 4.340 0.001 0.000 0.224 409 R C -0.963 175.379 176.300 0.070 0.000 1.525 409 R CA -0.003 56.104 56.100 0.013 0.000 1.364 409 R CB -0.616 29.600 30.300 -0.141 0.000 1.276 409 R HN 0.629 nan 8.270 nan 0.000 0.660 410 H N 0.999 120.068 119.070 -0.001 0.000 2.996 410 H HA 0.156 4.713 4.556 0.002 0.000 0.368 410 H C -0.187 175.135 175.328 -0.010 0.000 1.185 410 H CA -0.656 55.379 56.048 -0.021 0.000 1.160 410 H CB 1.787 31.521 29.762 -0.046 0.000 1.820 410 H HN 0.170 nan 8.280 nan 0.000 0.547 411 K N 1.418 121.899 120.400 0.135 0.000 2.283 411 K HA 0.030 4.351 4.320 0.001 0.000 0.202 411 K C 1.254 177.964 176.600 0.183 0.000 1.048 411 K CA 1.083 57.443 56.287 0.122 0.000 0.948 411 K CB 0.120 32.638 32.500 0.030 0.000 0.742 411 K HN 0.501 nan 8.250 nan 0.000 0.458 412 N N 0.442 119.337 118.700 0.326 0.000 2.467 412 N HA -0.070 4.671 4.740 0.001 0.000 0.184 412 N C -0.322 175.203 175.510 0.024 0.000 1.106 412 N CA -0.020 53.090 53.050 0.101 0.000 0.892 412 N CB 0.271 38.750 38.487 -0.014 0.000 0.969 412 N HN 0.055 nan 8.380 nan 0.000 0.454 413 D N 1.037 121.469 120.400 0.052 0.000 2.393 413 D HA 0.105 4.746 4.640 0.001 0.000 0.232 413 D C 0.295 176.653 176.300 0.096 0.000 1.192 413 D CA -0.183 53.849 54.000 0.054 0.000 0.882 413 D CB 0.469 41.320 40.800 0.084 0.000 1.038 413 D HN -0.067 nan 8.370 nan 0.000 0.499 414 R N 2.860 123.421 120.500 0.102 0.000 2.388 414 R HA 0.027 4.368 4.340 0.001 0.000 0.247 414 R C 0.020 176.410 176.300 0.149 0.000 0.931 414 R CA -0.559 55.602 56.100 0.102 0.000 1.082 414 R CB -0.964 29.382 30.300 0.078 0.000 1.135 414 R HN 0.428 nan 8.270 nan 0.000 0.525 415 Y N 2.398 122.719 120.300 0.036 0.000 2.610 415 Y HA -0.074 4.477 4.550 0.002 0.000 0.332 415 Y C 1.618 177.545 175.900 0.046 0.000 1.201 415 Y CA -0.660 57.467 58.100 0.045 0.000 1.465 415 Y CB 0.665 39.160 38.460 0.058 0.000 1.283 415 Y HN 0.058 nan 8.280 nan 0.000 0.563 416 L N 3.119 124.123 121.223 -0.365 0.000 2.450 416 L HA 0.169 4.510 4.340 0.001 0.000 0.224 416 L C 1.035 177.633 176.870 -0.454 0.000 1.149 416 L CA 0.700 55.328 54.840 -0.353 0.000 0.816 416 L CB -0.991 40.952 42.059 -0.193 0.000 0.932 416 L HN 0.603 nan 8.230 nan 0.000 0.449 417 A N 2.200 124.544 122.820 -0.793 0.000 2.454 417 A HA 0.472 4.793 4.320 0.001 0.000 0.260 417 A C -1.920 175.549 177.584 -0.193 0.000 1.106 417 A CA -1.229 50.557 52.037 -0.419 0.000 0.780 417 A CB -0.445 18.350 19.000 -0.342 0.000 1.044 417 A HN 0.171 nan 8.150 nan 0.000 0.498 418 P HA 0.180 nan 4.420 nan 0.000 0.272 418 P C -0.329 176.954 177.300 -0.029 0.000 1.240 418 P CA -0.143 62.923 63.100 -0.056 0.000 0.791 418 P CB 0.643 32.319 31.700 -0.040 0.000 0.978 419 L N 0.936 122.154 121.223 -0.009 0.000 2.453 419 L HA 0.235 4.576 4.340 0.001 0.000 0.261 419 L C 1.032 177.911 176.870 0.014 0.000 1.179 419 L CA -0.020 54.823 54.840 0.005 0.000 0.813 419 L CB 0.192 42.257 42.059 0.010 0.000 1.110 419 L HN 0.373 nan 8.230 nan 0.000 0.466 420 D N 2.643 123.061 120.400 0.028 0.000 2.392 420 D HA 0.193 4.833 4.640 0.001 0.000 0.228 420 D C -1.707 174.647 176.300 0.090 0.000 1.074 420 D CA -1.874 52.157 54.000 0.051 0.000 0.838 420 D CB 1.795 42.624 40.800 0.048 0.000 1.067 420 D HN 0.213 nan 8.370 nan 0.000 0.511 421 P HA -0.092 nan 4.420 nan 0.000 0.226 421 P C -0.014 177.487 177.300 0.335 0.000 1.146 421 P CA 0.805 64.025 63.100 0.200 0.000 0.773 421 P CB 0.365 32.144 31.700 0.132 0.000 0.772 422 N N -2.065 116.808 118.700 0.287 0.000 2.177 422 N HA 0.185 4.926 4.740 0.001 0.000 0.218 422 N C -0.619 175.138 175.510 0.412 0.000 1.182 422 N CA -0.278 52.990 53.050 0.364 0.000 0.882 422 N CB 0.226 38.836 38.487 0.205 0.000 1.052 422 N HN 0.073 nan 8.380 nan 0.000 0.519 423 F N -0.482 119.460 119.950 -0.012 0.000 2.518 423 F HA 0.573 5.100 4.527 0.001 0.000 0.323 423 F C 1.025 176.416 175.800 -0.682 0.000 1.129 423 F CA -0.834 57.043 58.000 -0.204 0.000 0.920 423 F CB 1.561 40.480 39.000 -0.135 0.000 1.160 423 F HN -0.059 nan 8.300 nan 0.000 0.440 424 G N 1.757 109.844 108.800 -1.188 0.000 2.662 424 G HA2 0.354 4.315 3.960 0.001 0.000 0.207 424 G HA3 0.354 4.315 3.960 0.001 0.000 0.207 424 G C 0.924 175.279 174.900 -0.908 0.000 1.154 424 G CA 0.235 44.678 45.100 -1.094 0.000 0.837 424 G HN 1.594 nan 8.290 nan 0.000 0.580 425 G N -1.093 106.983 108.800 -1.206 0.000 2.164 425 G HA2 -0.018 3.943 3.960 0.001 0.000 0.212 425 G HA3 -0.018 3.943 3.960 0.001 0.000 0.212 425 G C -0.245 174.495 174.900 -0.266 0.000 1.031 425 G CA -0.004 44.646 45.100 -0.751 0.000 0.730 425 G HN 1.099 nan 8.290 nan 0.000 0.501 426 V N -0.699 119.076 119.914 -0.231 0.000 2.656 426 V HA 0.981 5.101 4.120 0.001 0.000 0.307 426 V C 0.545 176.609 176.094 -0.050 0.000 1.051 426 V CA -0.133 62.116 62.300 -0.085 0.000 0.893 426 V CB 1.931 33.716 31.823 -0.064 0.000 0.999 426 V HN 1.297 nan 8.190 nan 0.000 0.426 427 G N 3.358 112.135 108.800 -0.039 0.000 2.718 427 G HA2 0.832 4.793 3.960 0.001 0.000 0.295 427 G HA3 0.832 4.793 3.960 0.001 0.000 0.295 427 G C -1.269 173.733 174.900 0.170 0.000 1.421 427 G CA -0.869 44.270 45.100 0.065 0.000 0.902 427 G HN 0.932 nan 8.290 nan 0.000 0.501 431 T N -0.387 114.160 114.554 -0.011 0.000 2.856 431 T HA 0.491 4.842 4.350 0.001 0.000 0.306 431 T C 0.140 174.856 174.700 0.027 0.000 1.062 431 T CA 0.045 62.171 62.100 0.043 0.000 1.083 431 T CB 0.620 69.543 68.868 0.092 0.000 0.984 431 T HN 0.691 nan 8.240 nan 0.000 0.542 432 D N 0.704 121.137 120.400 0.054 0.000 2.469 432 D HA 0.237 4.878 4.640 0.001 0.000 0.278 432 D C 1.373 177.712 176.300 0.065 0.000 1.231 432 D CA -0.723 53.308 54.000 0.052 0.000 1.075 432 D CB -0.283 40.552 40.800 0.059 0.000 1.121 432 D HN 0.377 nan 8.370 nan 0.000 0.571 433 S N -1.170 114.568 115.700 0.064 0.000 2.419 433 S HA -0.116 4.355 4.470 0.001 0.000 0.233 433 S C 0.795 175.435 174.600 0.067 0.000 1.016 433 S CA 1.054 59.289 58.200 0.059 0.000 0.974 433 S CB -0.300 62.930 63.200 0.051 0.000 0.786 433 S HN 0.474 nan 8.310 nan 0.000 0.492 434 D N -0.098 120.367 120.400 0.109 0.000 2.363 434 D HA 0.253 4.894 4.640 0.001 0.000 0.214 434 D C 1.268 177.556 176.300 -0.020 0.000 1.093 434 D CA 0.514 54.578 54.000 0.107 0.000 0.837 434 D CB 0.583 41.539 40.800 0.259 0.000 0.948 434 D HN 0.476 nan 8.370 nan 0.000 0.507 435 G N 1.040 109.838 108.800 -0.003 0.000 2.157 435 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 435 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 435 G C -0.029 174.804 174.900 -0.112 0.000 0.979 435 G CA -0.239 44.820 45.100 -0.068 0.000 0.650 435 G HN 0.309 nan 8.290 nan 0.000 0.529 436 Y N 0.146 120.467 120.300 0.035 0.000 2.309 436 Y HA 0.567 5.117 4.550 0.001 0.000 0.327 436 Y C 0.755 176.673 175.900 0.029 0.000 1.172 436 Y CA -0.064 58.034 58.100 -0.003 0.000 1.280 436 Y CB 0.687 39.112 38.460 -0.059 0.000 1.234 436 Y HN 0.429 nan 8.280 nan 0.000 0.512 437 Y N -0.771 119.608 120.300 0.132 0.000 2.605 437 Y HA 0.849 5.400 4.550 0.001 0.000 0.343 437 Y C -0.997 174.884 175.900 -0.031 0.000 1.036 437 Y CA -1.574 56.512 58.100 -0.023 0.000 1.065 437 Y CB 1.705 40.163 38.460 -0.005 0.000 1.288 437 Y HN 0.458 nan 8.280 nan 0.000 0.481 438 S N 0.953 116.571 115.700 -0.136 0.000 2.535 438 S HA 0.771 5.241 4.470 0.001 0.000 0.272 438 S C -1.830 172.633 174.600 -0.228 0.000 1.149 438 S CA -0.751 57.382 58.200 -0.113 0.000 0.888 438 S CB 0.891 64.052 63.200 -0.066 0.000 1.110 438 S HN 0.680 nan 8.310 nan 0.000 0.463 439 F N 0.730 120.875 119.950 0.326 0.000 2.599 439 F HA 0.697 5.225 4.527 0.001 0.000 0.311 439 F C 0.298 176.250 175.800 0.253 0.000 1.076 439 F CA -0.829 57.360 58.000 0.316 0.000 0.937 439 F CB 2.315 41.495 39.000 0.300 0.000 1.282 439 F HN 0.637 nan 8.300 nan 0.000 0.460 440 R N 1.577 122.335 120.500 0.428 0.000 2.476 440 R HA 0.647 4.988 4.340 0.001 0.000 0.305 440 R C -1.217 175.241 176.300 0.263 0.000 0.965 440 R CA -0.083 56.185 56.100 0.280 0.000 0.867 440 R CB 1.961 32.376 30.300 0.192 0.000 1.176 440 R HN 0.864 nan 8.270 nan 0.000 0.447 441 T N 3.200 117.897 114.554 0.238 0.000 2.671 441 T HA 0.490 4.840 4.350 0.001 0.000 0.300 441 T C -1.119 173.650 174.700 0.114 0.000 1.238 441 T CA -0.713 61.529 62.100 0.236 0.000 1.020 441 T CB 0.909 69.935 68.868 0.264 0.000 1.503 441 T HN 0.540 nan 8.240 nan 0.000 0.497 442 I N 0.059 120.620 120.570 -0.014 0.000 2.525 442 I HA 0.673 4.844 4.170 0.001 0.000 0.301 442 I C -0.080 175.931 176.117 -0.176 0.000 0.992 442 I CA -1.129 60.066 61.300 -0.175 0.000 1.162 442 I CB 1.275 39.034 38.000 -0.403 0.000 1.332 442 I HN 0.534 nan 8.210 nan 0.000 0.458 443 K N 6.306 126.583 120.400 -0.204 0.000 2.412 443 K HA 0.282 4.603 4.320 0.001 0.000 0.284 443 K C -2.233 174.192 176.600 -0.291 0.000 1.046 443 K CA -1.321 54.769 56.287 -0.328 0.000 0.999 443 K CB 0.438 32.663 32.500 -0.458 0.000 0.941 443 K HN 0.462 nan 8.250 nan 0.000 0.474 444 P HA 0.073 nan 4.420 nan 0.000 0.272 444 P C -0.297 176.927 177.300 -0.125 0.000 1.223 444 P CA -0.350 62.661 63.100 -0.148 0.000 0.784 444 P CB 1.071 32.717 31.700 -0.090 0.000 0.923 445 G N 2.052 110.817 108.800 -0.059 0.000 2.437 445 G HA2 0.526 4.487 3.960 0.001 0.000 0.319 445 G HA3 0.526 4.487 3.960 0.001 0.000 0.319 445 G C -2.558 172.420 174.900 0.129 0.000 1.158 445 G CA -1.587 43.524 45.100 0.018 0.000 0.899 445 G HN 0.362 nan 8.290 nan 0.000 0.502 446 P HA 0.225 nan 4.420 nan 0.000 0.272 446 P C -1.422 176.104 177.300 0.376 0.000 1.230 446 P CA 0.058 63.294 63.100 0.226 0.000 0.788 446 P CB 0.676 32.507 31.700 0.219 0.000 0.949 447 Y N -1.382 119.035 120.300 0.195 0.000 2.562 447 Y HA 0.740 5.291 4.550 0.002 0.000 0.345 447 Y C -2.999 172.705 175.900 -0.327 0.000 1.045 447 Y CA -3.245 54.795 58.100 -0.100 0.000 1.028 447 Y CB 1.055 39.445 38.460 -0.117 0.000 1.297 447 Y HN 0.192 nan 8.280 nan 0.000 0.463 448 P HA 0.290 nan 4.420 nan 0.000 0.281 448 P C -1.333 175.878 177.300 -0.147 0.000 1.264 448 P CA -0.041 62.494 63.100 -0.942 0.000 0.824 448 P CB 1.744 32.509 31.700 -1.559 0.000 1.092 449 W N -0.118 120.939 121.300 -0.404 0.000 3.213 449 W HA 0.394 5.054 4.660 0.001 0.000 0.318 449 W C -0.981 175.452 176.519 -0.143 0.000 1.248 449 W CA -1.150 56.095 57.345 -0.166 0.000 1.187 449 W CB 0.388 29.819 29.460 -0.049 0.000 1.403 449 W HN 0.221 nan 8.180 nan 0.000 0.556 450 R N 2.775 123.237 120.500 -0.063 0.000 3.268 450 R HA 0.079 4.420 4.340 0.001 0.000 0.217 450 R C -0.102 176.012 176.300 -0.310 0.000 1.568 450 R CA 0.173 56.163 56.100 -0.183 0.000 1.322 450 R CB -0.067 30.197 30.300 -0.061 0.000 1.280 450 R HN 0.518 nan 8.270 nan 0.000 0.667 451 N N 0.752 119.066 118.700 -0.645 0.000 3.189 451 N HA 0.111 4.852 4.740 0.001 0.000 0.204 451 N C 0.524 175.773 175.510 -0.435 0.000 1.231 451 N CA 0.424 53.062 53.050 -0.688 0.000 1.130 451 N CB 0.262 37.861 38.487 -1.481 0.000 1.393 451 N HN 0.359 nan 8.380 nan 0.000 0.540 452 G N -0.309 108.210 108.800 -0.469 0.000 2.547 452 G HA2 0.362 4.323 3.960 0.001 0.000 0.291 452 G HA3 0.362 4.323 3.960 0.001 0.000 0.291 452 G C -1.798 172.965 174.900 -0.228 0.000 1.211 452 G CA -0.821 44.122 45.100 -0.262 0.000 0.950 452 G HN 0.259 nan 8.290 nan 0.000 0.504 453 P HA -0.042 nan 4.420 nan 0.000 0.220 453 P C 0.634 177.893 177.300 -0.069 0.000 1.148 453 P CA 1.041 64.087 63.100 -0.090 0.000 0.803 453 P CB 0.358 32.030 31.700 -0.046 0.000 0.782 454 N N -0.314 118.360 118.700 -0.043 0.000 2.642 454 N HA 0.081 4.822 4.740 0.001 0.000 0.308 454 N C -1.348 174.222 175.510 0.099 0.000 1.914 454 N CA -0.167 52.926 53.050 0.072 0.000 0.893 454 N CB -0.308 38.265 38.487 0.144 0.000 1.322 454 N HN -0.224 nan 8.380 nan 0.000 0.490 455 D N 0.166 120.478 120.400 -0.146 0.000 2.198 455 D HA 0.304 4.945 4.640 0.001 0.000 0.245 455 D C -0.657 175.581 176.300 -0.103 0.000 1.079 455 D CA 0.170 54.090 54.000 -0.133 0.000 0.854 455 D CB 0.665 41.164 40.800 -0.502 0.000 1.148 455 D HN 0.214 nan 8.370 nan 0.000 0.456 456 W N 2.283 123.680 121.300 0.162 0.000 2.619 456 W HA 0.324 4.985 4.660 0.001 0.000 0.327 456 W C 0.281 176.840 176.519 0.066 0.000 1.027 456 W CA -0.884 56.543 57.345 0.136 0.000 1.233 456 W CB 1.105 30.582 29.460 0.028 0.000 1.370 456 W HN -0.098 nan 8.180 nan 0.000 0.453 457 R N 3.042 123.516 120.500 -0.044 0.000 2.438 457 R HA 0.325 4.666 4.340 0.001 0.000 0.287 457 R C -2.169 174.080 176.300 -0.085 0.000 1.077 457 R CA -2.133 53.766 56.100 -0.335 0.000 1.034 457 R CB -0.023 29.698 30.300 -0.965 0.000 0.993 457 R HN 0.140 nan 8.270 nan 0.000 0.459 458 P HA 0.102 nan 4.420 nan 0.000 0.275 458 P C -0.853 176.615 177.300 0.279 0.000 1.266 458 P CA -0.442 62.735 63.100 0.128 0.000 0.793 458 P CB 0.493 32.241 31.700 0.080 0.000 1.074 459 A N 1.785 124.753 122.820 0.246 0.000 2.522 459 A HA 0.335 4.656 4.320 0.001 0.000 0.256 459 A C 0.224 178.032 177.584 0.373 0.000 1.086 459 A CA 0.506 52.689 52.037 0.244 0.000 0.763 459 A CB -0.992 18.101 19.000 0.156 0.000 1.024 459 A HN 0.728 nan 8.150 nan 0.000 0.502 460 H N 0.234 119.367 119.070 0.106 0.000 3.037 460 H HA 0.669 5.226 4.556 0.001 0.000 0.355 460 H C -1.866 173.332 175.328 -0.217 0.000 1.263 460 H CA -1.248 54.673 56.048 -0.211 0.000 1.129 460 H CB 1.062 30.514 29.762 -0.517 0.000 1.861 460 H HN 0.418 nan 8.280 nan 0.000 0.546 461 I N 2.622 122.997 120.570 -0.325 0.000 2.436 461 I HA 0.190 4.361 4.170 0.001 0.000 0.289 461 I C 0.025 175.924 176.117 -0.363 0.000 1.010 461 I CA -0.686 60.445 61.300 -0.282 0.000 1.098 461 I CB 1.692 39.599 38.000 -0.156 0.000 1.266 461 I HN 0.442 nan 8.210 nan 0.000 0.434 462 H N 5.535 124.257 119.070 -0.580 0.000 2.652 462 H HA 0.350 4.907 4.556 0.002 0.000 0.349 462 H C -1.068 173.740 175.328 -0.865 0.000 1.099 462 H CA 0.394 55.910 56.048 -0.888 0.000 1.417 462 H CB 1.300 29.931 29.762 -1.886 0.000 1.457 462 H HN 0.310 nan 8.280 nan 0.000 0.568 463 F N -0.350 119.279 119.950 -0.536 0.000 2.593 463 F HA 0.489 5.017 4.527 0.002 0.000 0.320 463 F C 0.505 176.272 175.800 -0.055 0.000 1.060 463 F CA -0.589 57.259 58.000 -0.254 0.000 0.940 463 F CB 2.477 41.416 39.000 -0.103 0.000 1.268 463 F HN 0.569 nan 8.300 nan 0.000 0.475 464 G N 2.509 111.464 108.800 0.260 0.000 2.733 464 G HA2 0.654 4.615 3.960 0.001 0.000 0.289 464 G HA3 0.654 4.615 3.960 0.001 0.000 0.289 464 G C -1.976 173.043 174.900 0.198 0.000 1.473 464 G CA -0.411 44.849 45.100 0.266 0.000 1.123 464 G HN 0.388 nan 8.290 nan 0.000 0.544 465 I N 1.768 122.438 120.570 0.166 0.000 2.465 465 I HA 0.326 4.497 4.170 0.001 0.000 0.291 465 I C 1.305 177.489 176.117 0.111 0.000 1.014 465 I CA -0.654 60.722 61.300 0.128 0.000 1.093 465 I CB 2.233 40.297 38.000 0.107 0.000 1.267 465 I HN 0.540 nan 8.210 nan 0.000 0.431 466 S N 3.901 119.674 115.700 0.122 0.000 2.336 466 S HA 0.438 4.909 4.470 0.001 0.000 0.216 466 S C 1.119 175.782 174.600 0.105 0.000 1.032 466 S CA 0.467 58.756 58.200 0.149 0.000 0.973 466 S CB -0.655 62.713 63.200 0.279 0.000 0.888 466 S HN 1.457 nan 8.310 nan 0.000 0.455 467 G N 1.917 110.783 108.800 0.110 0.000 2.784 467 G HA2 -0.125 3.836 3.960 0.001 0.000 0.369 467 G HA3 -0.125 3.836 3.960 0.001 0.000 0.369 467 G C -2.022 172.922 174.900 0.074 0.000 1.362 467 G CA -0.268 44.879 45.100 0.078 0.000 0.858 467 G HN 0.352 nan 8.290 nan 0.000 0.537 468 P HA 0.081 nan 4.420 nan 0.000 0.230 468 P C 0.791 178.120 177.300 0.048 0.000 1.158 468 P CA 1.919 65.085 63.100 0.111 0.000 0.769 468 P CB 0.014 31.856 31.700 0.237 0.000 0.807 469 S N -0.977 114.665 115.700 -0.095 0.000 2.688 469 S HA 0.362 4.833 4.470 0.001 0.000 0.275 469 S C 0.822 175.320 174.600 -0.170 0.000 1.175 469 S CA -0.713 57.384 58.200 -0.171 0.000 0.818 469 S CB 0.262 63.249 63.200 -0.355 0.000 1.157 469 S HN -0.033 nan 8.310 nan 0.000 0.482 470 I N -1.467 119.021 120.570 -0.138 0.000 3.111 470 I HA 0.385 4.555 4.170 0.001 0.000 0.272 470 I C 1.893 177.928 176.117 -0.136 0.000 1.268 470 I CA 0.721 61.967 61.300 -0.089 0.000 1.467 470 I CB -0.440 37.534 38.000 -0.044 0.000 1.087 470 I HN 0.640 nan 8.210 nan 0.000 0.467 471 A N 1.738 124.400 122.820 -0.263 0.000 2.021 471 A HA -0.036 4.285 4.320 0.001 0.000 0.216 471 A C 2.334 179.744 177.584 -0.290 0.000 1.163 471 A CA 1.552 53.417 52.037 -0.286 0.000 0.676 471 A CB -0.902 17.854 19.000 -0.406 0.000 0.818 471 A HN 0.580 nan 8.150 nan 0.000 0.453 472 T N -2.542 111.800 114.554 -0.354 0.000 3.065 472 T HA 0.148 4.499 4.350 0.001 0.000 0.252 472 T C 0.844 175.506 174.700 -0.064 0.000 1.099 472 T CA 0.348 62.331 62.100 -0.196 0.000 1.063 472 T CB -0.295 68.461 68.868 -0.187 0.000 0.948 472 T HN 0.247 nan 8.240 nan 0.000 0.506 473 K N 1.627 121.995 120.400 -0.053 0.000 2.511 473 K HA 0.317 4.638 4.320 0.001 0.000 0.280 473 K C -0.829 175.790 176.600 0.032 0.000 1.008 473 K CA -0.266 56.029 56.287 0.013 0.000 1.050 473 K CB -0.121 32.391 32.500 0.021 0.000 0.889 473 K HN 0.344 nan 8.250 nan 0.000 0.484 474 L N 5.236 126.501 121.223 0.070 0.000 2.434 474 L HA 0.587 4.928 4.340 0.001 0.000 0.260 474 L C -1.537 175.410 176.870 0.128 0.000 0.983 474 L CA -0.521 54.373 54.840 0.091 0.000 0.820 474 L CB 1.725 43.846 42.059 0.103 0.000 1.361 474 L HN 0.761 nan 8.230 nan 0.000 0.410 475 I N 3.043 123.695 120.570 0.136 0.000 2.466 475 I HA 0.556 4.727 4.170 0.001 0.000 0.289 475 I C -0.431 175.767 176.117 0.136 0.000 1.026 475 I CA -0.145 61.257 61.300 0.171 0.000 1.078 475 I CB 2.178 40.309 38.000 0.218 0.000 1.249 475 I HN 0.672 nan 8.210 nan 0.000 0.429 476 T N 4.664 119.285 114.554 0.112 0.000 2.654 476 T HA 0.506 4.857 4.350 0.001 0.000 0.289 476 T C -1.624 173.031 174.700 -0.075 0.000 1.062 476 T CA -0.405 61.724 62.100 0.049 0.000 1.041 476 T CB 1.981 70.899 68.868 0.084 0.000 1.417 476 T HN 0.584 nan 8.240 nan 0.000 0.510 477 Q N 0.973 120.637 119.800 -0.227 0.000 2.372 477 Q HA 0.595 4.936 4.340 0.001 0.000 0.273 477 Q C -1.345 174.179 176.000 -0.792 0.000 1.078 477 Q CA -0.687 54.779 55.803 -0.561 0.000 0.806 477 Q CB 2.894 31.142 28.738 -0.816 0.000 1.332 477 Q HN 0.625 nan 8.270 nan 0.000 0.435 478 L N 2.137 122.781 121.223 -0.965 0.000 2.307 478 L HA 0.547 4.888 4.340 0.001 0.000 0.282 478 L C -1.641 174.468 176.870 -1.268 0.000 1.051 478 L CA -0.381 53.667 54.840 -1.320 0.000 0.804 478 L CB 0.565 41.721 42.059 -1.504 0.000 1.197 478 L HN 0.628 nan 8.230 nan 0.000 0.431 479 Y N 3.195 123.090 120.300 -0.676 0.000 2.587 479 Y HA 0.509 5.060 4.550 0.002 0.000 0.337 479 Y C -0.616 174.885 175.900 -0.664 0.000 1.065 479 Y CA -0.508 57.284 58.100 -0.514 0.000 1.126 479 Y CB 1.741 40.046 38.460 -0.258 0.000 1.279 479 Y HN 0.401 nan 8.280 nan 0.000 0.489 480 F N 0.486 120.415 119.950 -0.035 0.000 2.422 480 F HA 0.244 4.772 4.527 0.001 0.000 0.333 480 F C 0.430 176.237 175.800 0.011 0.000 1.095 480 F CA -0.988 56.929 58.000 -0.138 0.000 1.038 480 F CB 1.061 39.895 39.000 -0.278 0.000 1.156 480 F HN 0.418 nan 8.300 nan 0.000 0.483 481 E N 1.512 121.882 120.200 0.283 0.000 2.558 481 E HA 0.180 4.531 4.350 0.001 0.000 0.255 481 E C 1.126 177.837 176.600 0.185 0.000 0.968 481 E CA 1.081 57.621 56.400 0.234 0.000 0.939 481 E CB 0.232 30.103 29.700 0.285 0.000 0.921 481 E HN 0.929 nan 8.360 nan 0.000 0.477 482 G N 4.219 113.087 108.800 0.113 0.000 2.184 482 G HA2 -0.299 3.662 3.960 0.001 0.000 0.264 482 G HA3 -0.299 3.662 3.960 0.001 0.000 0.264 482 G C 0.119 175.051 174.900 0.055 0.000 0.975 482 G CA 0.276 45.420 45.100 0.074 0.000 0.642 482 G HN 0.718 nan 8.290 nan 0.000 0.536 483 D N 1.420 121.862 120.400 0.069 0.000 2.412 483 D HA 0.211 4.852 4.640 0.001 0.000 0.257 483 D C 0.155 176.458 176.300 0.004 0.000 1.217 483 D CA -0.958 53.070 54.000 0.046 0.000 0.897 483 D CB 1.152 42.004 40.800 0.086 0.000 1.132 483 D HN 0.259 nan 8.370 nan 0.000 0.493 484 P HA -0.092 nan 4.420 nan 0.000 0.228 484 P C 1.537 178.813 177.300 -0.039 0.000 1.151 484 P CA 0.486 63.569 63.100 -0.027 0.000 0.770 484 P CB 0.388 32.069 31.700 -0.032 0.000 0.786 485 L N -1.150 120.052 121.223 -0.034 0.000 2.492 485 L HA 0.027 4.368 4.340 0.001 0.000 0.223 485 L C 2.559 179.382 176.870 -0.077 0.000 1.132 485 L CA 0.320 55.141 54.840 -0.032 0.000 0.850 485 L CB -0.502 41.559 42.059 0.004 0.000 0.966 485 L HN -0.142 nan 8.230 nan 0.000 0.454 486 I N 0.695 121.194 120.570 -0.119 0.000 2.179 486 I HA -0.193 3.978 4.170 0.001 0.000 0.242 486 I C -0.446 175.547 176.117 -0.207 0.000 1.088 486 I CA 1.346 62.503 61.300 -0.239 0.000 1.357 486 I CB -1.170 36.678 38.000 -0.253 0.000 1.051 486 I HN 0.223 nan 8.210 nan 0.000 0.409 487 P HA -0.010 nan 4.420 nan 0.000 0.242 487 P C 1.401 178.653 177.300 -0.080 0.000 1.197 487 P CA 1.102 64.138 63.100 -0.106 0.000 0.765 487 P CB 0.072 31.728 31.700 -0.074 0.000 0.936 488 M N -2.224 117.334 119.600 -0.069 0.000 2.516 488 M HA 0.063 4.544 4.480 0.001 0.000 0.259 488 M C 0.729 177.020 176.300 -0.014 0.000 1.146 488 M CA 0.068 55.349 55.300 -0.031 0.000 1.122 488 M CB 0.031 32.627 32.600 -0.006 0.000 1.341 488 M HN -0.095 nan 8.290 nan 0.000 0.478 489 C N 2.947 122.218 119.300 -0.048 0.000 2.629 489 C HA 0.147 4.608 4.460 0.001 0.000 0.410 489 C C -1.154 173.818 174.990 -0.029 0.000 1.339 489 C CA -1.382 57.623 59.018 -0.022 0.000 1.810 489 C CB 0.317 27.982 27.740 -0.125 0.000 2.549 489 C HN 0.255 nan 8.230 nan 0.000 0.589 490 P HA -0.080 nan 4.420 nan 0.000 0.218 490 P C 1.411 178.706 177.300 -0.008 0.000 1.149 490 P CA 1.524 64.665 63.100 0.067 0.000 0.817 490 P CB 0.047 31.846 31.700 0.165 0.000 0.785 491 I N -1.547 118.935 120.570 -0.147 0.000 2.353 491 I HA -0.159 4.012 4.170 0.001 0.000 0.248 491 I C 1.994 177.991 176.117 -0.201 0.000 1.119 491 I CA 1.143 62.240 61.300 -0.337 0.000 1.417 491 I CB -0.444 37.189 38.000 -0.612 0.000 1.078 491 I HN -0.161 nan 8.210 nan 0.000 0.421 492 V N 0.661 120.440 119.914 -0.226 0.000 2.379 492 V HA -0.206 3.915 4.120 0.001 0.000 0.245 492 V C 2.092 178.086 176.094 -0.168 0.000 1.044 492 V CA 1.553 63.699 62.300 -0.257 0.000 1.036 492 V CB -0.614 30.942 31.823 -0.446 0.000 0.664 492 V HN 0.346 nan 8.190 nan 0.000 0.453 493 K N 0.980 121.306 120.400 -0.123 0.000 2.555 493 K HA -0.046 4.275 4.320 0.001 0.000 0.193 493 K C 2.134 178.709 176.600 -0.041 0.000 1.032 493 K CA 1.047 57.287 56.287 -0.079 0.000 1.004 493 K CB -0.156 32.313 32.500 -0.051 0.000 0.804 493 K HN 0.649 nan 8.250 nan 0.000 0.496 494 S N 0.432 116.115 115.700 -0.028 0.000 2.481 494 S HA -0.024 4.447 4.470 0.001 0.000 0.231 494 S C 0.842 175.437 174.600 -0.008 0.000 0.996 494 S CA 0.252 58.465 58.200 0.022 0.000 0.942 494 S CB -0.287 62.958 63.200 0.076 0.000 0.768 494 S HN 0.129 nan 8.310 nan 0.000 0.520 495 I N 1.782 122.315 120.570 -0.062 0.000 2.325 495 I HA 0.378 4.549 4.170 0.001 0.000 0.291 495 I C 1.352 177.397 176.117 -0.120 0.000 1.019 495 I CA -0.376 60.854 61.300 -0.116 0.000 1.302 495 I CB 1.396 39.283 38.000 -0.189 0.000 1.401 495 I HN 0.188 nan 8.210 nan 0.000 0.485 496 A N 5.346 128.105 122.820 -0.102 0.000 1.872 496 A HA -0.125 4.195 4.320 0.001 0.000 0.214 496 A C 1.167 178.687 177.584 -0.106 0.000 1.187 496 A CA 0.857 52.848 52.037 -0.077 0.000 0.614 496 A CB -0.459 18.520 19.000 -0.035 0.000 0.826 496 A HN 0.806 nan 8.150 nan 0.000 0.442 497 N N 0.797 119.397 118.700 -0.167 0.000 2.452 497 N HA 0.159 4.900 4.740 0.001 0.000 0.266 497 N C -1.686 173.678 175.510 -0.242 0.000 1.175 497 N CA -1.295 51.642 53.050 -0.188 0.000 0.945 497 N CB 1.188 39.523 38.487 -0.253 0.000 1.063 497 N HN 0.123 nan 8.380 nan 0.000 0.472 498 P HA -0.120 nan 4.420 nan 0.000 0.226 498 P C 0.038 177.264 177.300 -0.124 0.000 1.153 498 P CA 1.199 64.224 63.100 -0.124 0.000 0.777 498 P CB 0.294 31.953 31.700 -0.069 0.000 0.794 499 E N -0.123 120.009 120.200 -0.113 0.000 2.358 499 E HA 0.030 4.381 4.350 0.001 0.000 0.195 499 E C 2.067 178.585 176.600 -0.136 0.000 1.010 499 E CA 0.607 56.994 56.400 -0.022 0.000 0.856 499 E CB -0.205 29.588 29.700 0.156 0.000 0.795 499 E HN 0.230 nan 8.360 nan 0.000 0.504 500 A N 0.635 123.115 122.820 -0.567 0.000 1.975 500 A HA -0.031 4.290 4.320 0.001 0.000 0.215 500 A C 2.324 179.679 177.584 -0.382 0.000 1.170 500 A CA 0.413 51.918 52.037 -0.888 0.000 0.656 500 A CB -0.124 17.909 19.000 -1.613 0.000 0.821 500 A HN 0.096 nan 8.150 nan 0.000 0.449 501 V N 0.262 120.011 119.914 -0.274 0.000 2.626 501 V HA -0.210 3.911 4.120 0.001 0.000 0.252 501 V C 2.526 178.584 176.094 -0.060 0.000 1.067 501 V CA 1.691 63.898 62.300 -0.154 0.000 1.081 501 V CB -0.662 31.064 31.823 -0.163 0.000 0.686 501 V HN 0.510 nan 8.190 nan 0.000 0.468 502 Q N -0.234 119.539 119.800 -0.045 0.000 2.224 502 Q HA -0.190 4.150 4.340 0.001 0.000 0.203 502 Q C 2.208 178.246 176.000 0.064 0.000 0.970 502 Q CA 1.295 57.109 55.803 0.018 0.000 0.865 502 Q CB -0.243 28.511 28.738 0.028 0.000 0.922 502 Q HN 0.678 nan 8.270 nan 0.000 0.445 503 Q N -0.214 119.625 119.800 0.064 0.000 2.369 503 Q HA 0.028 4.369 4.340 0.001 0.000 0.206 503 Q C 1.666 177.761 176.000 0.158 0.000 0.963 503 Q CA 0.437 56.292 55.803 0.086 0.000 0.894 503 Q CB 0.263 29.060 28.738 0.099 0.000 0.965 503 Q HN 0.351 nan 8.270 nan 0.000 0.475 504 L N 0.254 121.587 121.223 0.184 0.000 2.592 504 L HA 0.183 4.524 4.340 0.001 0.000 0.227 504 L C 0.425 177.427 176.870 0.221 0.000 1.127 504 L CA -0.045 54.968 54.840 0.288 0.000 0.884 504 L CB 0.328 42.523 42.059 0.228 0.000 1.065 504 L HN 0.092 nan 8.230 nan 0.000 0.457 505 I N 1.019 121.703 120.570 0.190 0.000 2.297 505 I HA 0.235 4.405 4.170 0.001 0.000 0.291 505 I C 0.637 176.836 176.117 0.137 0.000 1.033 505 I CA -0.326 61.037 61.300 0.106 0.000 1.253 505 I CB 1.305 39.360 38.000 0.092 0.000 1.396 505 I HN -0.042 nan 8.210 nan 0.000 0.476 506 A N 8.039 130.852 122.820 -0.012 0.000 2.409 506 A HA 0.362 4.682 4.320 0.001 0.000 0.267 506 A C 0.012 177.773 177.584 0.294 0.000 1.127 506 A CA -0.448 51.659 52.037 0.117 0.000 0.795 506 A CB 0.176 19.075 19.000 -0.170 0.000 1.061 506 A HN 0.566 nan 8.150 nan 0.000 0.502 507 K N 1.968 122.553 120.400 0.308 0.000 2.143 507 K HA 0.307 4.628 4.320 0.001 0.000 0.272 507 K C -0.487 176.244 176.600 0.218 0.000 1.001 507 K CA -0.804 55.636 56.287 0.256 0.000 0.915 507 K CB 1.709 34.298 32.500 0.148 0.000 1.047 507 K HN 0.591 nan 8.250 nan 0.000 0.458 508 L N 2.142 123.393 121.223 0.048 0.000 2.455 508 L HA 0.016 4.357 4.340 0.001 0.000 0.272 508 L C -0.231 176.539 176.870 -0.167 0.000 1.174 508 L CA 0.750 55.398 54.840 -0.319 0.000 0.869 508 L CB 0.100 42.008 42.059 -0.252 0.000 1.130 508 L HN 0.456 nan 8.230 nan 0.000 0.474 509 D N 4.878 125.154 120.400 -0.206 0.000 2.446 509 D HA 0.192 4.832 4.640 0.001 0.000 0.251 509 D C 0.707 176.952 176.300 -0.092 0.000 1.137 509 D CA -0.341 53.606 54.000 -0.088 0.000 0.890 509 D CB 0.904 41.687 40.800 -0.028 0.000 1.071 509 D HN 0.482 nan 8.370 nan 0.000 0.528 510 M N 1.596 121.151 119.600 -0.074 0.000 2.319 510 M HA -0.038 4.443 4.480 0.001 0.000 0.265 510 M C 1.275 177.552 176.300 -0.038 0.000 1.068 510 M CA 0.669 55.934 55.300 -0.059 0.000 1.118 510 M CB -0.463 32.109 32.600 -0.047 0.000 1.395 510 M HN 0.360 nan 8.290 nan 0.000 0.435 511 N N 0.458 119.140 118.700 -0.030 0.000 2.309 511 N HA -0.135 4.605 4.740 0.001 0.000 0.182 511 N C 1.025 176.520 175.510 -0.024 0.000 1.018 511 N CA 1.019 54.055 53.050 -0.023 0.000 0.876 511 N CB -0.370 38.106 38.487 -0.018 0.000 0.972 511 N HN 0.363 nan 8.380 nan 0.000 0.434 512 N N 0.192 118.878 118.700 -0.024 0.000 2.280 512 N HA 0.161 4.902 4.740 0.001 0.000 0.192 512 N C -0.331 175.173 175.510 -0.009 0.000 1.109 512 N CA -0.177 52.862 53.050 -0.018 0.000 0.855 512 N CB 0.352 38.833 38.487 -0.010 0.000 0.974 512 N HN 0.152 nan 8.380 nan 0.000 0.482 513 A N 0.154 122.964 122.820 -0.018 0.000 2.371 513 A HA 0.329 4.650 4.320 0.001 0.000 0.257 513 A C -0.178 177.404 177.584 -0.004 0.000 1.089 513 A CA -0.287 51.743 52.037 -0.012 0.000 0.794 513 A CB 0.186 19.168 19.000 -0.029 0.000 1.029 513 A HN 0.219 nan 8.150 nan 0.000 0.488 514 N N 2.088 120.792 118.700 0.006 0.000 2.439 514 N HA 0.374 5.115 4.740 0.001 0.000 0.249 514 N C -2.814 172.698 175.510 0.003 0.000 1.003 514 N CA -1.409 51.646 53.050 0.008 0.000 0.942 514 N CB 0.907 39.405 38.487 0.018 0.000 1.115 514 N HN 0.295 nan 8.380 nan 0.000 0.505 515 P HA 0.030 nan 4.420 nan 0.000 0.262 515 P C 0.395 177.695 177.300 -0.000 0.000 1.182 515 P CA 0.146 63.244 63.100 -0.003 0.000 0.761 515 P CB 0.419 32.116 31.700 -0.004 0.000 0.795 516 M N -0.074 119.526 119.600 -0.001 0.000 2.908 516 M HA -0.241 4.240 4.480 0.001 0.000 0.191 516 M C 0.314 176.615 176.300 0.002 0.000 0.619 516 M CA 1.340 56.639 55.300 -0.000 0.000 0.709 516 M CB -2.199 30.401 32.600 -0.000 0.000 2.554 516 M HN 0.464 nan 8.290 nan 0.000 0.356 517 D N -0.485 119.918 120.400 0.005 0.000 3.106 517 D HA 0.305 4.946 4.640 0.001 0.000 0.216 517 D C 0.173 176.481 176.300 0.013 0.000 1.540 517 D CA 1.469 55.475 54.000 0.010 0.000 1.389 517 D CB 0.763 41.572 40.800 0.014 0.000 1.080 517 D HN 0.565 nan 8.370 nan 0.000 0.270 518 C N 0.617 119.928 119.300 0.018 0.000 2.994 518 C HA 0.802 5.263 4.460 0.001 0.000 0.305 518 C C 0.064 175.068 174.990 0.024 0.000 1.251 518 C CA -1.299 57.736 59.018 0.028 0.000 1.478 518 C CB 0.278 28.047 27.740 0.048 0.000 1.922 518 C HN 0.373 nan 8.230 nan 0.000 0.472 519 L N 1.740 122.979 121.223 0.027 0.000 2.488 519 L HA 0.778 5.118 4.340 0.001 0.000 0.249 519 L C 0.675 177.560 176.870 0.024 0.000 1.151 519 L CA -0.013 54.825 54.840 -0.003 0.000 0.806 519 L CB 1.063 43.107 42.059 -0.025 0.000 1.261 519 L HN 1.085 nan 8.230 nan 0.000 0.484 520 A N 0.037 122.822 122.820 -0.060 0.000 2.515 520 A HA 0.704 5.025 4.320 0.001 0.000 0.298 520 A C -1.924 175.575 177.584 -0.142 0.000 1.059 520 A CA -0.345 51.696 52.037 0.006 0.000 0.698 520 A CB 1.132 20.144 19.000 0.020 0.000 1.289 520 A HN 0.475 nan 8.150 nan 0.000 0.404 521 Y N 0.134 120.527 120.300 0.156 0.000 2.446 521 Y HA 0.694 5.245 4.550 0.001 0.000 0.345 521 Y C 0.306 176.300 175.900 0.156 0.000 0.984 521 Y CA -0.459 57.746 58.100 0.174 0.000 1.058 521 Y CB 2.223 40.835 38.460 0.253 0.000 1.220 521 Y HN 0.774 nan 8.280 nan 0.000 0.455 522 R N 2.706 123.373 120.500 0.280 0.000 2.338 522 R HA 0.552 4.893 4.340 0.001 0.000 0.317 522 R C -2.249 174.232 176.300 0.302 0.000 0.968 522 R CA -0.580 55.649 56.100 0.215 0.000 0.849 522 R CB 0.459 30.837 30.300 0.129 0.000 1.128 522 R HN 0.540 nan 8.270 nan 0.000 0.448 523 F N 4.282 124.271 119.950 0.064 0.000 2.828 523 F HA 0.397 4.925 4.527 0.001 0.000 0.355 523 F C -1.350 174.483 175.800 0.056 0.000 1.200 523 F CA -1.041 56.975 58.000 0.026 0.000 1.062 523 F CB 1.287 40.266 39.000 -0.035 0.000 1.351 523 F HN 0.535 nan 8.300 nan 0.000 0.504 524 D N 6.690 126.911 120.400 -0.299 0.000 2.177 524 D HA 0.429 5.070 4.640 0.001 0.000 0.247 524 D C -0.153 175.827 176.300 -0.534 0.000 1.063 524 D CA 0.156 53.985 54.000 -0.286 0.000 0.867 524 D CB 2.301 43.005 40.800 -0.159 0.000 1.168 524 D HN 0.399 nan 8.370 nan 0.000 0.445 525 I N 1.458 121.814 120.570 -0.357 0.000 2.378 525 I HA 0.214 4.384 4.170 0.001 0.000 0.291 525 I C -0.258 175.762 176.117 -0.160 0.000 0.992 525 I CA -0.904 60.192 61.300 -0.340 0.000 1.154 525 I CB 1.895 39.744 38.000 -0.252 0.000 1.315 525 I HN -0.076 nan 8.210 nan 0.000 0.448 526 V N 7.238 127.076 119.914 -0.127 0.000 2.347 526 V HA 0.438 4.559 4.120 0.001 0.000 0.280 526 V C 0.210 176.295 176.094 -0.015 0.000 1.021 526 V CA -0.493 61.769 62.300 -0.063 0.000 0.847 526 V CB 1.216 33.000 31.823 -0.066 0.000 0.990 526 V HN 0.510 nan 8.190 nan 0.000 0.444 527 L N 3.835 125.065 121.223 0.013 0.000 2.376 527 L HA 0.617 4.958 4.340 0.001 0.000 0.267 527 L C 0.686 177.597 176.870 0.069 0.000 1.035 527 L CA -1.106 53.765 54.840 0.051 0.000 0.800 527 L CB 0.942 43.039 42.059 0.063 0.000 1.290 527 L HN 0.501 nan 8.230 nan 0.000 0.462 528 R N 0.370 120.932 120.500 0.104 0.000 2.538 528 R HA 0.105 4.446 4.340 0.001 0.000 0.282 528 R C 0.228 176.659 176.300 0.219 0.000 1.009 528 R CA -0.069 56.118 56.100 0.146 0.000 1.063 528 R CB 0.039 30.450 30.300 0.186 0.000 0.945 528 R HN 0.784 nan 8.270 nan 0.000 0.414 529 G N 2.174 111.035 108.800 0.100 0.000 2.305 529 G HA2 -0.073 3.888 3.960 0.001 0.000 0.243 529 G HA3 -0.073 3.888 3.960 0.001 0.000 0.243 529 G C -0.516 174.550 174.900 0.275 0.000 1.288 529 G CA -0.274 44.901 45.100 0.126 0.000 0.901 529 G HN 0.568 nan 8.290 nan 0.000 0.516 530 Q N 1.411 121.370 119.800 0.266 0.000 2.325 530 Q HA 0.490 4.831 4.340 0.001 0.000 0.262 530 Q C 0.250 176.159 176.000 -0.152 0.000 0.968 530 Q CA -0.852 54.873 55.803 -0.130 0.000 0.877 530 Q CB 0.920 29.579 28.738 -0.131 0.000 1.253 530 Q HN 0.778 nan 8.270 nan 0.000 0.448 531 R N 0.331 120.672 120.500 -0.265 0.000 2.912 531 R HA 0.772 5.113 4.340 0.001 0.000 0.262 531 R C -0.989 175.124 176.300 -0.312 0.000 1.057 531 R CA -0.895 55.025 56.100 -0.300 0.000 0.981 531 R CB 0.690 30.852 30.300 -0.230 0.000 1.201 531 R HN 0.348 nan 8.270 nan 0.000 0.484 532 K N 0.376 120.608 120.400 -0.280 0.000 2.154 532 K HA 0.277 4.598 4.320 0.001 0.000 0.264 532 K C 0.126 176.537 176.600 -0.314 0.000 1.008 532 K CA -0.142 55.998 56.287 -0.246 0.000 0.937 532 K CB 0.328 32.719 32.500 -0.182 0.000 1.002 532 K HN 0.763 nan 8.250 nan 0.000 0.469 533 T N 0.246 114.653 114.554 -0.245 0.000 2.901 533 T HA 0.455 4.806 4.350 0.001 0.000 0.301 533 T C -0.042 174.538 174.700 -0.200 0.000 1.012 533 T CA -0.099 61.859 62.100 -0.237 0.000 1.135 533 T CB -0.159 68.632 68.868 -0.127 0.000 0.936 533 T HN 0.980 nan 8.240 nan 0.000 0.539 534 H N -0.005 119.008 119.070 -0.095 0.000 2.894 534 H HA 0.464 5.021 4.556 0.001 0.000 0.367 534 H C -0.254 175.040 175.328 -0.057 0.000 1.144 534 H CA -2.844 53.077 56.048 -0.212 0.000 1.180 534 H CB -0.006 29.606 29.762 -0.251 0.000 1.758 534 H HN 0.613 nan 8.280 nan 0.000 0.541 535 F N -1.071 118.968 119.950 0.150 0.000 3.100 535 F HA -0.253 4.275 4.527 0.001 0.000 0.284 535 F C 0.064 175.904 175.800 0.068 0.000 0.875 535 F CA 1.081 59.125 58.000 0.073 0.000 1.039 535 F CB -1.394 37.620 39.000 0.023 0.000 1.111 535 F HN 0.644 nan 8.300 nan 0.000 0.575 536 E N 0.973 121.269 120.200 0.161 0.000 2.283 536 E HA 0.225 4.576 4.350 0.001 0.000 0.278 536 E C 0.572 177.219 176.600 0.078 0.000 1.027 536 E CA -0.457 56.007 56.400 0.107 0.000 0.843 536 E CB 0.452 30.188 29.700 0.060 0.000 1.062 536 E HN 0.266 nan 8.360 nan 0.000 0.401 537 N N 1.013 119.756 118.700 0.070 0.000 2.747 537 N HA -0.216 4.525 4.740 0.001 0.000 0.249 537 N C -0.479 175.068 175.510 0.061 0.000 1.107 537 N CA 0.863 53.944 53.050 0.053 0.000 0.707 537 N CB -2.116 36.393 38.487 0.036 0.000 1.054 537 N HN 0.694 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.352 119.300 0.087 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.079 59.018 0.101 0.000 1.963 538 C CB 0.000 27.778 27.740 0.064 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568