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 1hh4_1_D DATA FIRST_RESID 309 DATA SEQUENCE EQLAQIAAEN EEDEHSVNYK PPAQKSIQEI QELDKDDESL RKYKEALLGR DATA SEQUENCE XXXXXXXNVP NVVVTGLTLV CSSAPGPLEL DLTGDLESFK KQSFVLKEGV DATA SEQUENCE EYRIKISFRV NREIVSGMKY IQHTYRKGVK IDKTDYMVGS YGPRAEEYEF DATA SEQUENCE LTPVEEAPKG MLARGSYSIK SRFTDDDKTD HLSWEWNLTI KKD 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 309 E HA 0.000 nan 4.350 nan 0.000 0.291 309 E C 0.000 176.589 176.600 -0.018 0.000 1.382 309 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 309 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 310 Q N -0.820 118.974 119.800 -0.011 0.000 2.262 310 Q HA 0.615 4.955 4.340 0.000 0.000 0.298 310 Q C 0.459 176.454 176.000 -0.009 0.000 1.083 310 Q CA 0.696 56.492 55.803 -0.011 0.000 0.962 310 Q CB -0.662 28.072 28.738 -0.006 0.000 1.104 310 Q HN 2.282 nan 8.270 nan 0.000 0.376 311 L N 1.162 122.376 121.223 -0.014 0.000 2.495 311 L HA 0.837 5.177 4.340 0.000 0.000 0.248 311 L C 1.092 177.957 176.870 -0.009 0.000 1.229 311 L CA 0.136 54.970 54.840 -0.010 0.000 0.942 311 L CB 0.318 42.366 42.059 -0.019 0.000 1.242 311 L HN 1.300 nan 8.230 nan 0.000 0.484 312 A N -0.626 122.190 122.820 -0.006 0.000 2.115 312 A HA 0.399 4.720 4.320 0.000 0.000 0.211 312 A C 2.159 179.740 177.584 -0.005 0.000 1.169 312 A CA 1.609 53.643 52.037 -0.006 0.000 0.787 312 A CB 0.094 19.091 19.000 -0.006 0.000 0.858 312 A HN 1.410 nan 8.150 nan 0.000 0.474 313 Q N -0.344 119.455 119.800 -0.002 0.000 2.033 313 Q HA 0.319 4.660 4.340 0.000 0.000 0.196 313 Q C 1.543 177.541 176.000 -0.003 0.000 0.970 313 Q CA 1.277 57.078 55.803 -0.002 0.000 0.828 313 Q CB -1.666 27.073 28.738 0.001 0.000 0.895 313 Q HN 1.394 nan 8.270 nan 0.000 0.440 314 I N 0.675 121.247 120.570 0.003 0.000 2.886 314 I HA 0.583 4.753 4.170 0.000 0.000 0.293 314 I C 0.968 177.080 176.117 -0.008 0.000 1.157 314 I CA 0.723 62.026 61.300 0.006 0.000 1.472 314 I CB -1.466 36.551 38.000 0.028 0.000 1.492 314 I HN 1.043 nan 8.210 nan 0.000 0.652 315 A N 4.114 126.923 122.820 -0.018 0.000 2.455 315 A HA 0.774 5.095 4.320 0.000 0.000 0.233 315 A C 0.412 177.976 177.584 -0.033 0.000 0.968 315 A CA 0.620 52.639 52.037 -0.030 0.000 1.189 315 A CB -0.317 18.669 19.000 -0.024 0.000 1.175 315 A HN 2.656 nan 8.150 nan 0.000 0.451 316 A N -0.317 122.485 122.820 -0.030 0.000 2.913 316 A HA 0.591 4.912 4.320 0.000 0.000 0.284 316 A C -0.088 177.479 177.584 -0.028 0.000 1.273 316 A CA 0.831 52.851 52.037 -0.028 0.000 0.899 316 A CB -0.574 18.413 19.000 -0.020 0.000 1.444 316 A HN 1.110 nan 8.150 nan 0.000 0.586 317 E N 2.036 122.214 120.200 -0.038 0.000 2.452 317 E HA 0.458 4.808 4.350 0.000 0.000 0.293 317 E C 0.528 177.106 176.600 -0.037 0.000 1.535 317 E CA 0.094 56.471 56.400 -0.038 0.000 1.816 317 E CB -0.992 28.675 29.700 -0.054 0.000 1.494 317 E HN 0.795 nan 8.360 nan 0.000 0.464 318 N N -1.051 117.632 118.700 -0.029 0.000 5.925 318 N HA -0.174 4.566 4.740 0.000 0.000 0.361 318 N C 0.609 176.100 175.510 -0.031 0.000 0.922 318 N CA 1.039 54.074 53.050 -0.026 0.000 1.177 318 N CB -1.008 37.464 38.487 -0.024 0.000 0.806 318 N HN 1.121 nan 8.380 nan 0.000 0.456 319 E N 0.808 120.991 120.200 -0.028 0.000 2.416 319 E HA 0.136 4.486 4.350 0.000 0.000 0.254 319 E C 1.340 177.918 176.600 -0.037 0.000 1.241 319 E CA 0.827 57.209 56.400 -0.030 0.000 0.969 319 E CB -0.207 29.477 29.700 -0.026 0.000 0.999 319 E HN 0.542 nan 8.360 nan 0.000 0.481 320 E N 0.138 120.314 120.200 -0.040 0.000 2.147 320 E HA 0.008 4.358 4.350 0.000 0.000 0.199 320 E C 1.235 177.807 176.600 -0.048 0.000 1.005 320 E CA 2.233 58.604 56.400 -0.048 0.000 0.810 320 E CB -0.812 28.861 29.700 -0.046 0.000 0.736 320 E HN 1.337 nan 8.360 nan 0.000 0.460 321 D N -1.275 119.104 120.400 -0.035 0.000 2.907 321 D HA -0.138 4.502 4.640 0.000 0.000 0.226 321 D C 0.186 176.474 176.300 -0.020 0.000 1.141 321 D CA 1.155 55.139 54.000 -0.027 0.000 0.779 321 D CB -2.386 38.393 40.800 -0.035 0.000 1.095 321 D HN 0.738 nan 8.370 nan 0.000 0.430 322 E N -0.691 119.498 120.200 -0.018 0.000 2.254 322 E HA 0.707 5.057 4.350 0.000 0.000 0.261 322 E C 0.364 176.994 176.600 0.049 0.000 1.051 322 E CA 0.138 56.536 56.400 -0.003 0.000 0.902 322 E CB 1.086 30.769 29.700 -0.028 0.000 1.168 322 E HN 1.047 nan 8.360 nan 0.000 0.423 323 H N 0.131 119.172 119.070 -0.048 0.000 3.407 323 H HA 0.232 4.789 4.556 0.000 0.000 0.222 323 H C -0.459 174.848 175.328 -0.035 0.000 1.357 323 H CA 0.212 56.237 56.048 -0.038 0.000 1.145 323 H CB 0.140 29.879 29.762 -0.038 0.000 2.622 323 H HN 0.533 nan 8.280 nan 0.000 0.556 324 S N 0.921 116.652 115.700 0.053 0.000 2.537 324 S HA 0.132 4.603 4.470 0.000 0.000 0.286 324 S C 0.159 174.789 174.600 0.050 0.000 1.299 324 S CA -0.091 58.135 58.200 0.044 0.000 1.067 324 S CB 0.568 63.772 63.200 0.007 0.000 0.864 324 S HN 0.258 nan 8.310 nan 0.000 0.494 325 V N 6.388 126.349 119.914 0.078 0.000 2.407 325 V HA 0.290 4.410 4.120 0.000 0.000 0.278 325 V C 0.601 176.749 176.094 0.089 0.000 1.037 325 V CA -0.748 61.600 62.300 0.079 0.000 0.900 325 V CB 1.019 32.892 31.823 0.085 0.000 0.983 325 V HN 1.031 nan 8.190 nan 0.000 0.459 326 N N 5.444 124.184 118.700 0.068 0.000 2.394 326 N HA -0.007 4.733 4.740 0.000 0.000 0.288 326 N C -1.393 174.192 175.510 0.126 0.000 1.272 326 N CA -0.022 53.069 53.050 0.068 0.000 1.004 326 N CB -0.005 38.500 38.487 0.029 0.000 1.393 326 N HN 0.679 nan 8.380 nan 0.000 0.488 327 Y N 3.335 123.632 120.300 -0.004 0.000 2.331 327 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 327 Y C -0.892 175.005 175.900 -0.004 0.000 0.960 327 Y CA -1.065 57.033 58.100 -0.003 0.000 1.130 327 Y CB 0.810 39.268 38.460 -0.003 0.000 1.164 327 Y HN 0.180 nan 8.280 nan 0.000 0.458 328 K N 8.562 128.613 120.400 -0.582 0.000 2.316 328 K HA 0.264 4.584 4.320 0.000 0.000 0.289 328 K C -2.442 173.680 176.600 -0.796 0.000 1.070 328 K CA -1.701 54.283 56.287 -0.505 0.000 0.928 328 K CB 0.327 32.651 32.500 -0.294 0.000 1.039 328 K HN 0.486 nan 8.250 nan 0.000 0.480 329 P HA 0.074 nan 4.420 nan 0.000 0.269 329 P C -2.491 174.694 177.300 -0.192 0.000 1.209 329 P CA -1.084 61.852 63.100 -0.274 0.000 0.776 329 P CB -0.175 31.477 31.700 -0.080 0.000 0.876 330 P HA 0.156 nan 4.420 nan 0.000 0.271 330 P C -0.024 177.264 177.300 -0.020 0.000 1.216 330 P CA -0.003 63.076 63.100 -0.035 0.000 0.771 330 P CB 0.241 31.959 31.700 0.031 0.000 0.864 331 A N 3.422 126.230 122.820 -0.020 0.000 2.536 331 A HA -0.009 4.311 4.320 0.000 0.000 0.234 331 A C 0.261 177.849 177.584 0.006 0.000 1.076 331 A CA -0.009 52.022 52.037 -0.010 0.000 0.769 331 A CB -0.214 18.781 19.000 -0.008 0.000 1.020 331 A HN 0.564 nan 8.150 nan 0.000 0.508 332 Q N 0.650 120.455 119.800 0.009 0.000 2.323 332 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 332 Q C -0.339 175.673 176.000 0.020 0.000 1.022 332 Q CA 0.255 56.069 55.803 0.019 0.000 0.919 332 Q CB 0.787 29.536 28.738 0.019 0.000 1.220 332 Q HN 0.569 nan 8.270 nan 0.000 0.427 333 K N 1.412 121.827 120.400 0.026 0.000 2.427 333 K HA 0.349 4.669 4.320 0.000 0.000 0.252 333 K C -0.722 175.897 176.600 0.031 0.000 0.931 333 K CA -0.482 55.821 56.287 0.026 0.000 0.793 333 K CB 1.507 34.023 32.500 0.026 0.000 1.211 333 K HN 0.622 nan 8.250 nan 0.000 0.426 334 S N 3.306 119.024 115.700 0.029 0.000 2.646 334 S HA 0.277 4.747 4.470 0.000 0.000 0.276 334 S C 1.543 176.161 174.600 0.030 0.000 1.222 334 S CA -0.833 57.385 58.200 0.031 0.000 1.014 334 S CB 0.739 63.956 63.200 0.028 0.000 0.991 334 S HN 0.670 nan 8.310 nan 0.000 0.533 335 I N 0.778 121.367 120.570 0.031 0.000 2.194 335 I HA -0.280 3.891 4.170 0.000 0.000 0.246 335 I C 2.930 179.062 176.117 0.025 0.000 1.093 335 I CA 1.780 63.097 61.300 0.028 0.000 1.355 335 I CB -0.476 37.541 38.000 0.029 0.000 1.046 335 I HN 0.785 nan 8.210 nan 0.000 0.413 336 Q N 0.983 120.797 119.800 0.024 0.000 2.050 336 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 336 Q C 2.048 178.061 176.000 0.022 0.000 0.980 336 Q CA 1.708 57.524 55.803 0.021 0.000 0.840 336 Q CB 0.045 28.794 28.738 0.019 0.000 0.898 336 Q HN 0.480 nan 8.270 nan 0.000 0.424 337 E N -0.106 120.107 120.200 0.023 0.000 2.204 337 E HA -0.174 4.176 4.350 0.000 0.000 0.195 337 E C 1.899 178.514 176.600 0.026 0.000 0.990 337 E CA 0.881 57.295 56.400 0.022 0.000 0.821 337 E CB -0.024 29.689 29.700 0.022 0.000 0.750 337 E HN 0.462 nan 8.360 nan 0.000 0.477 338 I N 1.074 121.661 120.570 0.028 0.000 2.286 338 I HA -0.233 3.937 4.170 0.000 0.000 0.245 338 I C 2.199 178.337 176.117 0.035 0.000 1.104 338 I CA 1.300 62.620 61.300 0.033 0.000 1.397 338 I CB -0.529 37.490 38.000 0.031 0.000 1.072 338 I HN 0.160 nan 8.210 nan 0.000 0.417 339 Q N 0.722 120.539 119.800 0.029 0.000 2.311 339 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 339 Q C 1.543 177.560 176.000 0.028 0.000 0.954 339 Q CA 0.911 56.732 55.803 0.029 0.000 0.885 339 Q CB -0.023 28.730 28.738 0.024 0.000 0.963 339 Q HN 0.643 nan 8.270 nan 0.000 0.471 340 E N 0.262 120.477 120.200 0.025 0.000 2.476 340 E HA 0.000 4.350 4.350 0.000 0.000 0.191 340 E C 1.460 178.074 176.600 0.023 0.000 1.064 340 E CA -0.102 56.311 56.400 0.022 0.000 0.866 340 E CB 0.021 29.733 29.700 0.019 0.000 0.952 340 E HN 0.232 nan 8.360 nan 0.000 0.492 341 L N 0.892 122.131 121.223 0.028 0.000 1.913 341 L HA -0.108 4.232 4.340 0.000 0.000 0.217 341 L C 0.252 177.137 176.870 0.026 0.000 1.086 341 L CA 1.741 56.598 54.840 0.028 0.000 0.772 341 L CB -0.123 41.958 42.059 0.038 0.000 0.887 341 L HN 0.201 nan 8.230 nan 0.000 0.432 342 D N -1.110 119.308 120.400 0.031 0.000 2.551 342 D HA 0.077 4.717 4.640 0.000 0.000 0.294 342 D C 0.592 176.909 176.300 0.028 0.000 1.201 342 D CA -0.071 53.945 54.000 0.026 0.000 0.941 342 D CB 0.560 41.377 40.800 0.027 0.000 0.995 342 D HN 0.254 nan 8.370 nan 0.000 0.502 343 K N -0.057 120.358 120.400 0.024 0.000 2.486 343 K HA -0.065 4.255 4.320 0.000 0.000 0.194 343 K C 0.774 177.387 176.600 0.020 0.000 1.033 343 K CA 0.566 56.868 56.287 0.024 0.000 1.004 343 K CB 0.228 32.741 32.500 0.020 0.000 0.798 343 K HN 0.184 nan 8.250 nan 0.000 0.495 344 D N 0.597 121.007 120.400 0.017 0.000 2.354 344 D HA -0.099 4.541 4.640 0.000 0.000 0.209 344 D C -0.137 176.172 176.300 0.014 0.000 1.015 344 D CA 0.139 54.148 54.000 0.014 0.000 0.867 344 D CB -0.131 40.675 40.800 0.011 0.000 0.933 344 D HN 0.078 nan 8.370 nan 0.000 0.520 345 D N 1.365 121.776 120.400 0.017 0.000 2.393 345 D HA -0.001 4.639 4.640 0.000 0.000 0.232 345 D C 1.035 177.349 176.300 0.024 0.000 1.192 345 D CA -0.094 53.916 54.000 0.016 0.000 0.882 345 D CB 1.394 42.202 40.800 0.013 0.000 1.038 345 D HN -0.088 nan 8.370 nan 0.000 0.499 346 E N 2.331 122.543 120.200 0.021 0.000 2.033 346 E HA -0.249 4.101 4.350 0.000 0.000 0.199 346 E C 1.785 178.407 176.600 0.036 0.000 1.011 346 E CA 2.285 58.700 56.400 0.026 0.000 0.815 346 E CB -0.243 29.468 29.700 0.020 0.000 0.755 346 E HN 0.453 nan 8.360 nan 0.000 0.451 347 S N -0.204 115.513 115.700 0.028 0.000 2.402 347 S HA -0.189 4.282 4.470 0.000 0.000 0.233 347 S C 1.960 176.601 174.600 0.069 0.000 1.030 347 S CA 1.277 59.498 58.200 0.035 0.000 1.003 347 S CB -0.519 62.682 63.200 0.002 0.000 0.813 347 S HN 0.249 nan 8.310 nan 0.000 0.477 348 L N 2.021 123.281 121.223 0.062 0.000 2.093 348 L HA 0.151 4.491 4.340 0.000 0.000 0.208 348 L C 2.819 179.791 176.870 0.170 0.000 1.085 348 L CA 1.546 56.458 54.840 0.119 0.000 0.755 348 L CB -1.057 41.046 42.059 0.074 0.000 0.904 348 L HN 0.404 nan 8.230 nan 0.000 0.435 349 R N -0.252 120.309 120.500 0.102 0.000 2.075 349 R HA -0.161 4.179 4.340 0.000 0.000 0.232 349 R C 2.136 178.486 176.300 0.084 0.000 1.126 349 R CA 1.370 57.517 56.100 0.080 0.000 0.963 349 R CB -0.027 30.304 30.300 0.052 0.000 0.858 349 R HN 0.282 nan 8.270 nan 0.000 0.435 350 K N -0.659 119.797 120.400 0.093 0.000 2.211 350 K HA -0.189 4.131 4.320 0.000 0.000 0.203 350 K C 1.891 178.565 176.600 0.122 0.000 1.050 350 K CA 1.333 57.672 56.287 0.086 0.000 0.945 350 K CB -0.235 32.311 32.500 0.077 0.000 0.732 350 K HN 0.234 nan 8.250 nan 0.000 0.451 351 Y N 2.123 122.431 120.300 0.013 0.000 2.220 351 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 351 Y C 1.578 177.488 175.900 0.016 0.000 1.129 351 Y CA 1.418 59.526 58.100 0.014 0.000 1.161 351 Y CB 0.156 38.623 38.460 0.012 0.000 0.997 351 Y HN -0.152 nan 8.280 nan 0.000 0.522 352 K N 0.072 120.464 120.400 -0.013 0.000 2.103 352 K HA -0.166 4.154 4.320 0.000 0.000 0.204 352 K C 2.105 178.660 176.600 -0.076 0.000 1.052 352 K CA 1.475 57.703 56.287 -0.100 0.000 0.945 352 K CB -0.166 32.340 32.500 0.009 0.000 0.722 352 K HN 0.422 nan 8.250 nan 0.000 0.443 353 E N 1.106 121.293 120.200 -0.022 0.000 2.072 353 E HA -0.140 4.210 4.350 0.000 0.000 0.190 353 E C 1.935 178.521 176.600 -0.024 0.000 0.982 353 E CA 0.845 57.238 56.400 -0.011 0.000 0.803 353 E CB -0.013 29.693 29.700 0.011 0.000 0.755 353 E HN 0.297 nan 8.360 nan 0.000 0.453 354 A N 0.683 123.484 122.820 -0.031 0.000 2.070 354 A HA -0.102 4.218 4.320 0.000 0.000 0.220 354 A C 2.006 179.552 177.584 -0.063 0.000 1.159 354 A CA 0.958 52.977 52.037 -0.029 0.000 0.656 354 A CB -0.266 18.731 19.000 -0.005 0.000 0.800 354 A HN 0.317 nan 8.150 nan 0.000 0.453 355 L N -1.994 119.152 121.223 -0.129 0.000 2.515 355 L HA 0.209 4.549 4.340 0.000 0.000 0.223 355 L C 1.903 178.738 176.870 -0.058 0.000 1.079 355 L CA 0.215 54.974 54.840 -0.134 0.000 0.857 355 L CB 0.086 41.974 42.059 -0.285 0.000 1.050 355 L HN 0.311 nan 8.230 nan 0.000 0.476 356 L N -1.754 119.444 121.223 -0.040 0.000 2.600 356 L HA 0.458 4.798 4.340 0.000 0.000 0.213 356 L C 1.232 178.112 176.870 0.017 0.000 1.045 356 L CA 0.499 55.340 54.840 0.001 0.000 0.863 356 L CB 0.056 42.111 42.059 -0.006 0.000 1.189 356 L HN 0.282 nan 8.230 nan 0.000 0.484 357 G N 1.406 110.209 108.800 0.005 0.000 2.499 357 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 357 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 357 G C -0.526 174.378 174.900 0.006 0.000 1.251 357 G CA -0.064 45.041 45.100 0.008 0.000 0.917 357 G HN 0.346 nan 8.290 nan 0.000 0.580 367 V N 1.525 121.445 119.914 0.010 0.000 2.656 367 V HA 0.604 4.725 4.120 0.000 0.000 0.307 367 V C -1.771 174.338 176.094 0.025 0.000 1.051 367 V CA -0.968 61.339 62.300 0.012 0.000 0.893 367 V CB 1.545 33.370 31.823 0.003 0.000 0.999 367 V HN 0.173 nan 8.190 nan 0.000 0.426 368 P HA 0.325 nan 4.420 nan 0.000 0.286 368 P C 0.698 178.038 177.300 0.067 0.000 1.293 368 P CA -0.465 62.671 63.100 0.060 0.000 0.770 368 P CB 0.562 32.309 31.700 0.079 0.000 1.206 369 N N -0.954 117.806 118.700 0.100 0.000 2.106 369 N HA -0.060 4.681 4.740 0.000 0.000 0.188 369 N C -0.061 175.487 175.510 0.063 0.000 1.029 369 N CA 1.048 54.154 53.050 0.094 0.000 0.848 369 N CB -0.171 38.396 38.487 0.132 0.000 1.007 369 N HN 0.100 nan 8.380 nan 0.000 0.423 370 V N -0.047 119.888 119.914 0.035 0.000 2.769 370 V HA 0.564 4.684 4.120 0.000 0.000 0.312 370 V C -0.683 175.383 176.094 -0.046 0.000 1.058 370 V CA -0.946 61.301 62.300 -0.089 0.000 0.952 370 V CB 1.933 33.438 31.823 -0.529 0.000 1.019 370 V HN -0.069 nan 8.190 nan 0.000 0.445 371 V N 4.433 124.320 119.914 -0.044 0.000 2.577 371 V HA 0.458 4.578 4.120 0.000 0.000 0.294 371 V C -0.768 175.272 176.094 -0.090 0.000 1.052 371 V CA -0.322 61.942 62.300 -0.060 0.000 0.891 371 V CB 2.061 33.856 31.823 -0.046 0.000 1.017 371 V HN 0.644 nan 8.190 nan 0.000 0.436 372 V N 6.878 126.675 119.914 -0.196 0.000 2.427 372 V HA 0.222 4.343 4.120 0.000 0.000 0.268 372 V C 1.522 177.475 176.094 -0.234 0.000 1.046 372 V CA 0.648 62.769 62.300 -0.299 0.000 0.970 372 V CB 0.744 32.144 31.823 -0.705 0.000 1.001 372 V HN 0.998 nan 8.190 nan 0.000 0.476 373 T N 3.382 117.841 114.554 -0.159 0.000 2.770 373 T HA 0.243 4.594 4.350 0.000 0.000 0.258 373 T C 0.777 175.376 174.700 -0.167 0.000 1.039 373 T CA 1.270 63.285 62.100 -0.141 0.000 1.143 373 T CB 0.063 68.867 68.868 -0.107 0.000 0.866 373 T HN 0.967 nan 8.240 nan 0.000 0.428 374 G N -0.232 108.472 108.800 -0.161 0.000 2.579 374 G HA2 0.531 4.491 3.960 0.000 0.000 0.292 374 G HA3 0.531 4.491 3.960 0.000 0.000 0.292 374 G C -2.003 172.821 174.900 -0.126 0.000 1.484 374 G CA -0.963 44.036 45.100 -0.168 0.000 0.813 374 G HN 0.254 nan 8.290 nan 0.000 0.515 375 L N 0.894 122.034 121.223 -0.139 0.000 2.309 375 L HA 0.667 5.007 4.340 0.000 0.000 0.282 375 L C 0.039 176.853 176.870 -0.093 0.000 1.036 375 L CA -0.558 54.225 54.840 -0.096 0.000 0.806 375 L CB 2.090 44.091 42.059 -0.098 0.000 1.220 375 L HN 0.471 nan 8.230 nan 0.000 0.429 376 T N 3.698 118.216 114.554 -0.061 0.000 2.841 376 T HA 0.372 4.722 4.350 0.000 0.000 0.285 376 T C -0.669 174.019 174.700 -0.019 0.000 0.991 376 T CA -0.418 61.657 62.100 -0.042 0.000 0.966 376 T CB 1.772 70.622 68.868 -0.029 0.000 0.962 376 T HN 0.176 nan 8.240 nan 0.000 0.438 377 L N 5.363 126.585 121.223 -0.002 0.000 2.282 377 L HA 0.419 4.759 4.340 0.000 0.000 0.287 377 L C -0.387 176.521 176.870 0.064 0.000 1.075 377 L CA -0.282 54.588 54.840 0.049 0.000 0.839 377 L CB 0.303 42.390 42.059 0.046 0.000 1.219 377 L HN 0.457 nan 8.230 nan 0.000 0.434 378 V N 5.039 124.996 119.914 0.073 0.000 2.381 378 V HA 0.073 4.193 4.120 0.000 0.000 0.257 378 V C 0.379 176.536 176.094 0.105 0.000 1.057 378 V CA -0.245 62.091 62.300 0.060 0.000 1.013 378 V CB 0.271 32.110 31.823 0.026 0.000 1.069 378 V HN 0.863 nan 8.190 nan 0.000 0.484 379 C N 5.462 124.815 119.300 0.088 0.000 2.319 379 C HA 0.501 4.962 4.460 0.000 0.000 0.323 379 C C 1.270 176.301 174.990 0.068 0.000 1.277 379 C CA -0.349 58.729 59.018 0.100 0.000 1.517 379 C CB 0.876 28.663 27.740 0.080 0.000 2.206 379 C HN 0.948 nan 8.230 nan 0.000 0.486 380 S N 3.775 119.516 115.700 0.068 0.000 2.699 380 S HA 0.238 4.708 4.470 0.000 0.000 0.251 380 S C 0.550 175.175 174.600 0.042 0.000 1.179 380 S CA -0.171 58.057 58.200 0.046 0.000 1.200 380 S CB -0.057 63.166 63.200 0.039 0.000 0.848 380 S HN 0.787 nan 8.310 nan 0.000 0.472 381 S N 0.587 116.313 115.700 0.043 0.000 3.792 381 S HA 0.529 4.999 4.470 0.000 0.000 0.229 381 S C 0.565 175.184 174.600 0.031 0.000 1.118 381 S CA 0.169 58.391 58.200 0.036 0.000 0.877 381 S CB -0.175 63.050 63.200 0.042 0.000 1.077 381 S HN 0.735 nan 8.310 nan 0.000 0.546 382 A N 3.746 126.587 122.820 0.034 0.000 2.289 382 A HA 0.689 5.009 4.320 0.000 0.000 0.298 382 A C -2.289 175.311 177.584 0.027 0.000 1.208 382 A CA -1.325 50.729 52.037 0.029 0.000 0.845 382 A CB -0.479 18.540 19.000 0.032 0.000 1.125 382 A HN 0.249 nan 8.150 nan 0.000 0.517 383 P HA 0.346 nan 4.420 nan 0.000 0.273 383 P C 0.664 177.975 177.300 0.019 0.000 1.248 383 P CA 1.126 64.237 63.100 0.017 0.000 0.817 383 P CB 0.016 31.724 31.700 0.013 0.000 0.995 384 G N -0.900 107.908 108.800 0.014 0.000 2.757 384 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 384 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 384 G C -2.581 172.329 174.900 0.017 0.000 1.452 384 G CA -0.548 44.560 45.100 0.014 0.000 0.922 384 G HN 0.583 nan 8.290 nan 0.000 0.588 385 P HA 0.599 nan 4.420 nan 0.000 0.317 385 P C 0.052 177.369 177.300 0.027 0.000 1.316 385 P CA -0.371 62.738 63.100 0.015 0.000 0.744 385 P CB 0.408 32.111 31.700 0.004 0.000 1.521 386 L N -1.253 119.985 121.223 0.026 0.000 2.673 386 L HA 0.241 4.581 4.340 0.000 0.000 0.255 386 L C -0.460 176.413 176.870 0.005 0.000 1.015 386 L CA 0.089 54.954 54.840 0.042 0.000 0.930 386 L CB 0.747 42.836 42.059 0.051 0.000 1.185 386 L HN 0.298 nan 8.230 nan 0.000 0.457 387 E N 3.214 123.414 120.200 -0.000 0.000 2.370 387 E HA 0.748 5.098 4.350 0.000 0.000 0.259 387 E C -1.294 175.260 176.600 -0.077 0.000 0.947 387 E CA -1.077 55.295 56.400 -0.048 0.000 0.809 387 E CB 2.802 32.477 29.700 -0.041 0.000 1.300 387 E HN 0.231 nan 8.360 nan 0.000 0.419 388 L N 1.168 122.327 121.223 -0.107 0.000 2.476 388 L HA 0.280 4.620 4.340 0.000 0.000 0.269 388 L C -1.335 175.493 176.870 -0.071 0.000 0.965 388 L CA -0.730 54.054 54.840 -0.093 0.000 0.845 388 L CB 2.043 44.026 42.059 -0.128 0.000 1.259 388 L HN 0.446 nan 8.230 nan 0.000 0.403 389 D N 3.286 123.672 120.400 -0.023 0.000 2.470 389 D HA 0.206 4.847 4.640 0.000 0.000 0.226 389 D C 0.938 177.214 176.300 -0.040 0.000 1.196 389 D CA 0.088 54.062 54.000 -0.043 0.000 0.979 389 D CB 0.628 41.407 40.800 -0.034 0.000 1.059 389 D HN 0.383 nan 8.370 nan 0.000 0.515 390 L N 2.262 123.370 121.223 -0.192 0.000 2.962 390 L HA -0.007 4.334 4.340 0.000 0.000 0.263 390 L C 0.580 177.309 176.870 -0.235 0.000 1.152 390 L CA 0.430 55.050 54.840 -0.365 0.000 0.954 390 L CB -1.024 40.714 42.059 -0.534 0.000 1.213 390 L HN 0.331 nan 8.230 nan 0.000 0.422 391 T N -3.114 111.367 114.554 -0.122 0.000 2.786 391 T HA 0.671 5.021 4.350 0.000 0.000 0.283 391 T C 0.593 175.271 174.700 -0.037 0.000 0.992 391 T CA -0.100 61.950 62.100 -0.083 0.000 0.954 391 T CB 2.183 71.009 68.868 -0.070 0.000 0.934 391 T HN 0.379 nan 8.240 nan 0.000 0.440 392 G N 4.071 112.852 108.800 -0.032 0.000 2.514 392 G HA2 -0.237 3.723 3.960 0.000 0.000 0.265 392 G HA3 -0.237 3.723 3.960 0.000 0.000 0.265 392 G C -0.304 174.612 174.900 0.027 0.000 1.150 392 G CA -0.074 45.025 45.100 -0.002 0.000 0.959 392 G HN 1.366 nan 8.290 nan 0.000 0.556 393 D N 1.773 122.204 120.400 0.052 0.000 2.661 393 D HA 0.087 4.727 4.640 0.000 0.000 0.244 393 D C 1.307 177.717 176.300 0.183 0.000 1.196 393 D CA 0.640 54.697 54.000 0.093 0.000 0.881 393 D CB 0.527 41.375 40.800 0.079 0.000 1.141 393 D HN 0.542 nan 8.370 nan 0.000 0.530 394 L N 0.953 122.286 121.223 0.182 0.000 2.672 394 L HA -0.028 4.312 4.340 0.000 0.000 0.236 394 L C 2.066 179.177 176.870 0.401 0.000 1.092 394 L CA -0.244 54.752 54.840 0.260 0.000 0.887 394 L CB 0.088 42.131 42.059 -0.026 0.000 1.168 394 L HN 0.211 nan 8.230 nan 0.000 0.502 395 E N 0.861 121.216 120.200 0.258 0.000 2.130 395 E HA -0.203 4.147 4.350 0.000 0.000 0.196 395 E C 2.232 179.001 176.600 0.281 0.000 0.998 395 E CA 1.670 58.209 56.400 0.233 0.000 0.806 395 E CB -0.313 29.474 29.700 0.146 0.000 0.738 395 E HN 0.510 nan 8.360 nan 0.000 0.459 396 S N 0.702 116.560 115.700 0.263 0.000 2.392 396 S HA -0.212 4.259 4.470 0.000 0.000 0.232 396 S C 1.955 176.689 174.600 0.224 0.000 1.041 396 S CA 1.250 59.555 58.200 0.175 0.000 1.026 396 S CB -0.856 62.385 63.200 0.068 0.000 0.845 396 S HN 0.144 nan 8.310 nan 0.000 0.465 397 F N 2.524 122.609 119.950 0.225 0.000 2.250 397 F HA 0.006 4.533 4.527 0.000 0.000 0.301 397 F C 2.361 178.371 175.800 0.351 0.000 1.077 397 F CA 1.045 59.261 58.000 0.361 0.000 1.348 397 F CB -0.465 38.821 39.000 0.476 0.000 1.040 397 F HN 0.229 nan 8.300 nan 0.000 0.509 398 K N -0.095 120.562 120.400 0.429 0.000 2.439 398 K HA -0.129 4.191 4.320 0.000 0.000 0.197 398 K C 1.773 178.493 176.600 0.201 0.000 1.041 398 K CA 0.933 57.391 56.287 0.285 0.000 0.970 398 K CB -0.034 32.590 32.500 0.208 0.000 0.773 398 K HN 0.222 nan 8.250 nan 0.000 0.479 399 K N 0.776 121.283 120.400 0.178 0.000 2.402 399 K HA 0.072 4.393 4.320 0.000 0.000 0.203 399 K C -0.113 176.533 176.600 0.077 0.000 1.077 399 K CA -0.054 56.296 56.287 0.105 0.000 1.051 399 K CB 0.733 33.275 32.500 0.070 0.000 0.907 399 K HN 0.012 nan 8.250 nan 0.000 0.554 400 Q N 1.094 120.964 119.800 0.116 0.000 2.314 400 Q HA 0.177 4.517 4.340 0.000 0.000 0.258 400 Q C -0.955 175.061 176.000 0.027 0.000 0.954 400 Q CA -0.064 55.744 55.803 0.008 0.000 0.890 400 Q CB 1.772 30.539 28.738 0.049 0.000 1.210 400 Q HN 0.044 nan 8.270 nan 0.000 0.410 401 S N 2.199 117.771 115.700 -0.214 0.000 2.472 401 S HA 0.624 5.094 4.470 0.000 0.000 0.303 401 S C -1.045 173.315 174.600 -0.399 0.000 1.099 401 S CA -0.598 57.535 58.200 -0.112 0.000 1.077 401 S CB 0.630 63.791 63.200 -0.065 0.000 1.031 401 S HN 0.337 nan 8.310 nan 0.000 0.487 402 F N 1.485 121.542 119.950 0.179 0.000 2.529 402 F HA 0.576 5.104 4.527 0.000 0.000 0.320 402 F C 0.121 176.009 175.800 0.146 0.000 1.118 402 F CA -0.938 57.176 58.000 0.190 0.000 0.915 402 F CB 1.707 40.913 39.000 0.343 0.000 1.161 402 F HN 0.411 nan 8.300 nan 0.000 0.445 403 V N 1.572 121.629 119.914 0.238 0.000 2.881 403 V HA 0.888 5.008 4.120 0.000 0.000 0.316 403 V C -1.448 174.735 176.094 0.148 0.000 1.070 403 V CA -1.025 61.369 62.300 0.157 0.000 0.976 403 V CB 2.060 33.934 31.823 0.085 0.000 1.038 403 V HN 0.653 nan 8.190 nan 0.000 0.446 404 L N 1.827 123.105 121.223 0.092 0.000 2.639 404 L HA 0.494 4.834 4.340 0.000 0.000 0.264 404 L C -0.298 176.588 176.870 0.026 0.000 0.948 404 L CA -0.411 54.454 54.840 0.041 0.000 0.912 404 L CB 1.620 43.672 42.059 -0.012 0.000 1.294 404 L HN 0.998 nan 8.230 nan 0.000 0.412 405 K N 2.836 123.253 120.400 0.027 0.000 2.455 405 K HA 0.059 4.380 4.320 0.000 0.000 0.269 405 K C -0.139 176.478 176.600 0.028 0.000 0.972 405 K CA 0.162 56.467 56.287 0.031 0.000 0.938 405 K CB 0.492 33.011 32.500 0.033 0.000 0.931 405 K HN 0.797 nan 8.250 nan 0.000 0.507 406 E N 1.478 121.699 120.200 0.035 0.000 2.413 406 E HA 0.046 4.396 4.350 0.000 0.000 0.263 406 E C 0.396 177.024 176.600 0.047 0.000 1.015 406 E CA 0.089 56.513 56.400 0.039 0.000 0.916 406 E CB 0.160 29.884 29.700 0.039 0.000 0.947 406 E HN 0.768 nan 8.360 nan 0.000 0.440 407 G N 2.410 111.243 108.800 0.055 0.000 2.447 407 G HA2 -0.274 3.686 3.960 0.000 0.000 0.293 407 G HA3 -0.274 3.686 3.960 0.000 0.000 0.293 407 G C 0.371 175.326 174.900 0.091 0.000 0.894 407 G CA 0.547 45.692 45.100 0.074 0.000 1.066 407 G HN 0.751 nan 8.290 nan 0.000 0.503 408 V N -3.349 116.631 119.914 0.109 0.000 2.785 408 V HA 0.590 4.710 4.120 0.000 0.000 0.300 408 V C 0.526 176.747 176.094 0.211 0.000 1.062 408 V CA -1.372 61.003 62.300 0.125 0.000 1.029 408 V CB 1.643 33.523 31.823 0.095 0.000 1.024 408 V HN 0.340 nan 8.190 nan 0.000 0.477 409 E N 2.844 123.141 120.200 0.161 0.000 2.180 409 E HA 0.434 4.785 4.350 0.000 0.000 0.283 409 E C -1.099 175.628 176.600 0.211 0.000 1.061 409 E CA -0.090 56.398 56.400 0.146 0.000 0.861 409 E CB 0.841 30.583 29.700 0.071 0.000 1.056 409 E HN 0.803 nan 8.360 nan 0.000 0.407 410 Y N 1.297 121.618 120.300 0.035 0.000 2.805 410 Y HA 0.684 5.234 4.550 0.000 0.000 0.323 410 Y C -0.855 175.060 175.900 0.025 0.000 1.279 410 Y CA -1.586 56.533 58.100 0.032 0.000 1.103 410 Y CB 1.295 39.783 38.460 0.047 0.000 1.324 410 Y HN 0.424 nan 8.280 nan 0.000 0.498 411 R N 0.866 121.379 120.500 0.021 0.000 2.687 411 R HA 0.614 4.954 4.340 0.000 0.000 0.265 411 R C -2.356 173.961 176.300 0.028 0.000 1.048 411 R CA -0.759 55.278 56.100 -0.104 0.000 0.884 411 R CB 1.160 31.396 30.300 -0.106 0.000 1.258 411 R HN 0.821 nan 8.270 nan 0.000 0.469 412 I N 1.868 122.402 120.570 -0.059 0.000 2.498 412 I HA 0.372 4.542 4.170 0.000 0.000 0.301 412 I C -0.076 175.985 176.117 -0.093 0.000 0.984 412 I CA -0.720 60.545 61.300 -0.058 0.000 1.204 412 I CB 1.708 39.617 38.000 -0.152 0.000 1.362 412 I HN 0.501 nan 8.210 nan 0.000 0.471 413 K N 7.395 127.762 120.400 -0.054 0.000 2.464 413 K HA 0.485 4.805 4.320 0.000 0.000 0.252 413 K C -1.151 175.458 176.600 0.014 0.000 1.000 413 K CA -0.426 55.840 56.287 -0.035 0.000 0.951 413 K CB 0.696 33.178 32.500 -0.029 0.000 1.183 413 K HN 0.602 nan 8.250 nan 0.000 0.445 414 I N 2.677 123.305 120.570 0.097 0.000 2.352 414 I HA 0.096 4.266 4.170 0.000 0.000 0.290 414 I C -0.026 176.237 176.117 0.245 0.000 1.036 414 I CA -0.315 61.086 61.300 0.169 0.000 1.336 414 I CB 1.602 39.768 38.000 0.277 0.000 1.407 414 I HN 0.446 nan 8.210 nan 0.000 0.497 415 S N 6.621 122.415 115.700 0.157 0.000 2.478 415 S HA 0.728 5.199 4.470 0.000 0.000 0.312 415 S C -0.590 174.107 174.600 0.162 0.000 1.094 415 S CA -0.554 57.733 58.200 0.145 0.000 1.081 415 S CB 0.999 64.203 63.200 0.006 0.000 1.007 415 S HN 0.469 nan 8.310 nan 0.000 0.475 416 F N 0.894 120.787 119.950 -0.095 0.000 2.824 416 F HA 0.783 5.310 4.527 0.000 0.000 0.330 416 F C -0.670 175.081 175.800 -0.082 0.000 1.175 416 F CA -1.544 56.376 58.000 -0.134 0.000 0.974 416 F CB 1.118 40.019 39.000 -0.166 0.000 1.430 416 F HN 0.448 nan 8.300 nan 0.000 0.507 417 R N 1.261 121.692 120.500 -0.115 0.000 2.548 417 R HA 0.701 5.041 4.340 0.000 0.000 0.280 417 R C -2.467 173.835 176.300 0.003 0.000 1.061 417 R CA -0.659 55.335 56.100 -0.178 0.000 0.915 417 R CB 2.383 32.593 30.300 -0.149 0.000 1.210 417 R HN 0.733 nan 8.270 nan 0.000 0.442 418 V N 4.790 124.729 119.914 0.043 0.000 2.483 418 V HA 0.320 4.440 4.120 0.000 0.000 0.295 418 V C 0.247 176.376 176.094 0.059 0.000 1.035 418 V CA -0.681 61.693 62.300 0.124 0.000 0.896 418 V CB 1.677 33.653 31.823 0.255 0.000 0.986 418 V HN 0.814 nan 8.190 nan 0.000 0.447 419 N N 3.356 122.087 118.700 0.052 0.000 2.530 419 N HA 0.088 4.828 4.740 0.000 0.000 0.216 419 N C 1.810 177.343 175.510 0.039 0.000 1.031 419 N CA 1.067 54.135 53.050 0.030 0.000 1.063 419 N CB 0.054 38.553 38.487 0.020 0.000 1.346 419 N HN 0.600 nan 8.380 nan 0.000 0.515 420 R N 1.152 121.681 120.500 0.048 0.000 2.039 420 R HA 0.156 4.496 4.340 0.000 0.000 0.218 420 R C 1.450 177.783 176.300 0.056 0.000 1.220 420 R CA 1.135 57.263 56.100 0.046 0.000 0.993 420 R CB -0.934 29.392 30.300 0.043 0.000 0.881 420 R HN 0.363 nan 8.270 nan 0.000 0.450 421 E N -0.527 119.713 120.200 0.068 0.000 3.099 421 E HA 0.495 4.845 4.350 0.000 0.000 0.259 421 E C -0.548 176.106 176.600 0.089 0.000 1.274 421 E CA -0.613 55.830 56.400 0.071 0.000 1.111 421 E CB 0.619 30.361 29.700 0.071 0.000 1.327 421 E HN 0.327 nan 8.360 nan 0.000 0.652 422 I N 1.063 121.685 120.570 0.086 0.000 2.440 422 I HA 0.215 4.385 4.170 0.000 0.000 0.294 422 I C -0.630 175.555 176.117 0.112 0.000 0.995 422 I CA -1.058 60.299 61.300 0.094 0.000 1.306 422 I CB 1.585 39.624 38.000 0.065 0.000 1.407 422 I HN 0.197 nan 8.210 nan 0.000 0.501 423 V N 4.839 124.833 119.914 0.134 0.000 2.348 423 V HA 0.162 4.283 4.120 0.000 0.000 0.270 423 V C 0.312 176.471 176.094 0.108 0.000 1.037 423 V CA -0.322 62.066 62.300 0.147 0.000 0.872 423 V CB 1.005 32.921 31.823 0.155 0.000 1.002 423 V HN 0.751 nan 8.190 nan 0.000 0.464 424 S N 4.228 119.989 115.700 0.102 0.000 2.438 424 S HA 0.560 5.031 4.470 0.000 0.000 0.293 424 S C 0.930 175.572 174.600 0.071 0.000 1.141 424 S CA 0.374 58.617 58.200 0.070 0.000 1.080 424 S CB 0.438 63.687 63.200 0.080 0.000 0.978 424 S HN 1.754 nan 8.310 nan 0.000 0.479 425 G N 5.341 114.152 108.800 0.018 0.000 2.350 425 G HA2 -0.262 3.698 3.960 0.000 0.000 0.298 425 G HA3 -0.262 3.698 3.960 0.000 0.000 0.298 425 G C -0.051 174.862 174.900 0.020 0.000 1.037 425 G CA 0.543 45.643 45.100 0.000 0.000 1.074 425 G HN 0.783 nan 8.290 nan 0.000 0.511 426 M N 0.361 119.970 119.600 0.014 0.000 2.228 426 M HA 0.482 4.963 4.480 0.000 0.000 0.351 426 M C 0.631 176.923 176.300 -0.013 0.000 1.233 426 M CA 0.227 55.548 55.300 0.035 0.000 1.129 426 M CB 0.243 32.822 32.600 -0.036 0.000 1.604 426 M HN 0.450 nan 8.290 nan 0.000 0.457 427 K N 3.860 124.287 120.400 0.045 0.000 2.508 427 K HA 0.302 4.622 4.320 0.000 0.000 0.260 427 K C -1.993 174.611 176.600 0.007 0.000 0.949 427 K CA -0.978 55.316 56.287 0.012 0.000 0.834 427 K CB 1.606 34.102 32.500 -0.007 0.000 1.365 427 K HN 0.619 nan 8.250 nan 0.000 0.437 428 Y N 2.727 122.913 120.300 -0.189 0.000 2.342 428 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 428 Y C -1.062 174.747 175.900 -0.152 0.000 0.965 428 Y CA -1.219 56.624 58.100 -0.428 0.000 1.159 428 Y CB 0.706 38.882 38.460 -0.474 0.000 1.157 428 Y HN 0.544 nan 8.280 nan 0.000 0.486 429 I N 6.539 126.776 120.570 -0.556 0.000 2.354 429 I HA 0.324 4.494 4.170 0.000 0.000 0.292 429 I C -0.555 175.171 176.117 -0.653 0.000 0.989 429 I CA -0.667 60.342 61.300 -0.486 0.000 1.188 429 I CB 1.685 39.561 38.000 -0.206 0.000 1.342 429 I HN 0.544 nan 8.210 nan 0.000 0.457 430 Q N 6.039 125.483 119.800 -0.593 0.000 2.394 430 Q HA 0.338 4.679 4.340 0.000 0.000 0.261 430 Q C -1.385 174.500 176.000 -0.193 0.000 1.023 430 Q CA -0.794 54.784 55.803 -0.375 0.000 0.720 430 Q CB 0.834 29.389 28.738 -0.305 0.000 1.241 430 Q HN 0.611 nan 8.270 nan 0.000 0.483 431 H N 1.282 120.288 119.070 -0.106 0.000 2.620 431 H HA 0.290 4.846 4.556 0.000 0.000 0.313 431 H C -0.475 174.909 175.328 0.092 0.000 1.075 431 H CA 0.095 56.152 56.048 0.016 0.000 1.397 431 H CB 1.442 31.311 29.762 0.177 0.000 1.446 431 H HN 0.341 nan 8.280 nan 0.000 0.493 432 T N 3.922 118.556 114.554 0.134 0.000 2.795 432 T HA 0.332 4.682 4.350 0.000 0.000 0.282 432 T C -0.676 174.132 174.700 0.180 0.000 0.980 432 T CA -0.451 61.715 62.100 0.111 0.000 1.012 432 T CB 0.246 69.086 68.868 -0.047 0.000 0.936 432 T HN 0.344 nan 8.240 nan 0.000 0.457 433 Y N 1.496 121.819 120.300 0.038 0.000 2.524 433 Y HA 0.715 5.265 4.550 0.000 0.000 0.344 433 Y C 0.331 176.324 175.900 0.155 0.000 1.012 433 Y CA -1.508 56.634 58.100 0.070 0.000 1.068 433 Y CB 1.727 40.191 38.460 0.008 0.000 1.249 433 Y HN 0.406 nan 8.280 nan 0.000 0.468 434 R N 2.179 122.809 120.500 0.216 0.000 2.850 434 R HA 0.357 4.697 4.340 0.000 0.000 0.266 434 R C -1.500 174.805 176.300 0.009 0.000 1.782 434 R CA -1.281 54.839 56.100 0.034 0.000 1.310 434 R CB -0.258 30.046 30.300 0.007 0.000 1.337 434 R HN 0.609 nan 8.270 nan 0.000 0.546 435 K N 2.340 122.755 120.400 0.025 0.000 3.335 435 K HA -0.121 4.199 4.320 0.000 0.000 0.271 435 K C 0.411 177.052 176.600 0.070 0.000 1.105 435 K CA 0.761 57.062 56.287 0.024 0.000 0.799 435 K CB -1.507 30.984 32.500 -0.015 0.000 1.309 435 K HN 1.053 nan 8.250 nan 0.000 0.469 436 G N -0.667 108.231 108.800 0.163 0.000 2.283 436 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 436 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 436 G C -0.026 174.941 174.900 0.111 0.000 1.029 436 G CA 0.271 45.504 45.100 0.221 0.000 0.840 436 G HN 0.468 nan 8.290 nan 0.000 0.505 437 V N -0.637 119.287 119.914 0.017 0.000 2.385 437 V HA 0.721 4.842 4.120 0.000 0.000 0.277 437 V C 0.619 176.509 176.094 -0.339 0.000 1.012 437 V CA -0.589 61.634 62.300 -0.129 0.000 0.832 437 V CB 0.979 32.770 31.823 -0.052 0.000 1.028 437 V HN 0.803 nan 8.190 nan 0.000 0.436 438 K N 4.910 124.924 120.400 -0.643 0.000 2.366 438 K HA 0.296 4.617 4.320 0.000 0.000 0.279 438 K C 0.422 176.834 176.600 -0.314 0.000 1.098 438 K CA 0.548 56.382 56.287 -0.756 0.000 1.087 438 K CB -0.435 31.689 32.500 -0.626 0.000 0.901 438 K HN 0.965 nan 8.250 nan 0.000 0.463 439 I N -1.452 118.990 120.570 -0.213 0.000 3.856 439 I HA 0.431 4.601 4.170 0.000 0.000 0.333 439 I C -0.201 175.854 176.117 -0.103 0.000 1.525 439 I CA -0.461 60.775 61.300 -0.108 0.000 1.173 439 I CB -0.152 37.829 38.000 -0.031 0.000 1.175 439 I HN 0.605 nan 8.210 nan 0.000 0.424 440 D N 1.541 121.864 120.400 -0.128 0.000 2.820 440 D HA 0.213 4.853 4.640 0.000 0.000 0.244 440 D C -1.572 174.630 176.300 -0.163 0.000 1.106 440 D CA -0.540 53.385 54.000 -0.125 0.000 0.741 440 D CB 1.331 42.066 40.800 -0.108 0.000 2.042 440 D HN 0.229 nan 8.370 nan 0.000 0.459 441 K N 2.576 122.858 120.400 -0.197 0.000 2.613 441 K HA 0.592 4.912 4.320 0.000 0.000 0.248 441 K C -1.581 174.851 176.600 -0.279 0.000 0.959 441 K CA -0.465 55.631 56.287 -0.318 0.000 0.855 441 K CB 1.595 33.910 32.500 -0.308 0.000 1.143 441 K HN 0.427 nan 8.250 nan 0.000 0.437 442 T N 3.093 117.462 114.554 -0.309 0.000 2.829 442 T HA 0.343 4.693 4.350 0.000 0.000 0.280 442 T C -1.367 173.102 174.700 -0.384 0.000 0.999 442 T CA -0.646 61.262 62.100 -0.321 0.000 0.983 442 T CB 1.327 70.029 68.868 -0.277 0.000 0.968 442 T HN 0.518 nan 8.240 nan 0.000 0.446 443 D N 1.219 121.377 120.400 -0.402 0.000 2.375 443 D HA 0.447 5.087 4.640 0.000 0.000 0.247 443 D C -1.263 174.807 176.300 -0.384 0.000 1.061 443 D CA -0.377 53.436 54.000 -0.311 0.000 0.834 443 D CB 1.189 41.869 40.800 -0.199 0.000 1.247 443 D HN 0.413 nan 8.370 nan 0.000 0.489 444 Y N 1.514 121.795 120.300 -0.031 0.000 2.376 444 Y HA 0.297 4.847 4.550 0.000 0.000 0.326 444 Y C -0.267 175.620 175.900 -0.022 0.000 0.970 444 Y CA -1.207 56.927 58.100 0.056 0.000 1.248 444 Y CB 1.412 40.003 38.460 0.219 0.000 1.117 444 Y HN 0.315 nan 8.280 nan 0.000 0.476 445 M N 4.196 123.830 119.600 0.057 0.000 2.220 445 M HA 0.203 4.683 4.480 0.000 0.000 0.343 445 M C -0.548 175.579 176.300 -0.289 0.000 1.470 445 M CA 0.212 55.466 55.300 -0.076 0.000 1.161 445 M CB 0.320 32.874 32.600 -0.077 0.000 1.737 445 M HN 0.535 nan 8.290 nan 0.000 0.464 446 V N 4.253 123.920 119.914 -0.411 0.000 2.685 446 V HA 0.481 4.601 4.120 0.000 0.000 0.244 446 V C 1.282 177.096 176.094 -0.466 0.000 1.054 446 V CA 1.095 62.875 62.300 -0.866 0.000 1.076 446 V CB -0.939 30.542 31.823 -0.569 0.000 0.725 446 V HN 1.131 nan 8.190 nan 0.000 0.467 447 G N -0.375 108.283 108.800 -0.236 0.000 2.434 447 G HA2 -0.052 3.908 3.960 0.000 0.000 0.671 447 G HA3 -0.052 3.908 3.960 0.000 0.000 0.671 447 G C -0.561 174.177 174.900 -0.270 0.000 1.280 447 G CA -0.283 44.663 45.100 -0.257 0.000 0.975 447 G HN 0.215 nan 8.290 nan 0.000 0.510 448 S N -0.280 115.139 115.700 -0.469 0.000 2.541 448 S HA 0.856 5.326 4.470 0.000 0.000 0.283 448 S C -1.015 173.161 174.600 -0.706 0.000 1.196 448 S CA -0.184 57.808 58.200 -0.346 0.000 1.062 448 S CB 1.048 64.128 63.200 -0.200 0.000 1.009 448 S HN 0.582 nan 8.310 nan 0.000 0.502 449 Y N -0.516 119.738 120.300 -0.076 0.000 2.625 449 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 449 Y C 0.536 176.423 175.900 -0.022 0.000 1.123 449 Y CA -1.052 56.962 58.100 -0.144 0.000 1.046 449 Y CB 1.488 39.724 38.460 -0.374 0.000 1.299 449 Y HN 0.762 nan 8.280 nan 0.000 0.464 450 G N 1.078 109.993 108.800 0.192 0.000 2.461 450 G HA2 0.634 4.594 3.960 0.000 0.000 0.329 450 G HA3 0.634 4.594 3.960 0.000 0.000 0.329 450 G C -2.945 172.110 174.900 0.258 0.000 1.170 450 G CA -2.053 43.153 45.100 0.177 0.000 0.935 450 G HN 0.298 nan 8.290 nan 0.000 0.492 451 P HA 0.248 nan 4.420 nan 0.000 0.269 451 P C -0.483 176.870 177.300 0.087 0.000 1.209 451 P CA 0.047 63.223 63.100 0.126 0.000 0.776 451 P CB 1.137 32.883 31.700 0.077 0.000 0.876 452 R N 0.136 120.646 120.500 0.016 0.000 2.829 452 R HA 0.574 4.915 4.340 0.000 0.000 0.283 452 R C -0.236 175.983 176.300 -0.135 0.000 1.013 452 R CA -0.709 55.350 56.100 -0.067 0.000 0.848 452 R CB -0.232 30.003 30.300 -0.109 0.000 1.291 452 R HN 0.204 nan 8.270 nan 0.000 0.496 453 A N 0.468 123.203 122.820 -0.142 0.000 1.903 453 A HA 0.030 4.350 4.320 0.000 0.000 0.213 453 A C 0.630 178.086 177.584 -0.213 0.000 1.185 453 A CA 0.949 52.898 52.037 -0.145 0.000 0.628 453 A CB -0.451 18.486 19.000 -0.105 0.000 0.830 453 A HN 0.681 nan 8.150 nan 0.000 0.446 454 E N 1.487 121.530 120.200 -0.261 0.000 2.351 454 E HA 0.103 4.454 4.350 0.000 0.000 0.266 454 E C -0.028 176.264 176.600 -0.514 0.000 1.031 454 E CA -0.188 56.021 56.400 -0.318 0.000 0.911 454 E CB 0.349 29.874 29.700 -0.291 0.000 0.986 454 E HN 0.667 nan 8.360 nan 0.000 0.446 455 E N 3.171 123.116 120.200 -0.424 0.000 2.435 455 E HA -0.034 4.316 4.350 0.000 0.000 0.256 455 E C -0.907 175.282 176.600 -0.685 0.000 1.245 455 E CA -0.047 56.049 56.400 -0.507 0.000 0.989 455 E CB 0.374 29.882 29.700 -0.319 0.000 0.983 455 E HN 0.354 nan 8.360 nan 0.000 0.480 456 Y N -0.843 119.039 120.300 -0.698 0.000 2.487 456 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 456 Y C -0.198 175.431 175.900 -0.452 0.000 1.076 456 Y CA -0.881 56.775 58.100 -0.740 0.000 1.115 456 Y CB 2.201 39.785 38.460 -1.459 0.000 1.235 456 Y HN 0.629 nan 8.280 nan 0.000 0.468 457 E N 2.111 122.338 120.200 0.045 0.000 2.246 457 E HA 0.428 4.778 4.350 0.000 0.000 0.266 457 E C -2.142 174.620 176.600 0.269 0.000 0.880 457 E CA -0.675 55.804 56.400 0.133 0.000 0.762 457 E CB 1.378 31.103 29.700 0.042 0.000 1.180 457 E HN 0.471 nan 8.360 nan 0.000 0.416 458 F N 5.601 125.655 119.950 0.173 0.000 2.536 458 F HA 0.455 4.982 4.527 0.000 0.000 0.322 458 F C -1.852 173.997 175.800 0.081 0.000 1.144 458 F CA -0.715 57.378 58.000 0.155 0.000 0.924 458 F CB 0.896 40.017 39.000 0.202 0.000 1.181 458 F HN 0.368 nan 8.300 nan 0.000 0.438 459 L N 5.737 126.468 121.223 -0.820 0.000 2.292 459 L HA 0.409 4.749 4.340 0.000 0.000 0.284 459 L C 0.335 176.632 176.870 -0.954 0.000 1.065 459 L CA -0.600 53.856 54.840 -0.639 0.000 0.806 459 L CB 1.834 43.679 42.059 -0.357 0.000 1.175 459 L HN 0.803 nan 8.230 nan 0.000 0.431 460 T N 1.252 115.537 114.554 -0.448 0.000 2.882 460 T HA 0.393 4.743 4.350 0.000 0.000 0.287 460 T C -2.401 172.232 174.700 -0.113 0.000 1.014 460 T CA -1.658 60.338 62.100 -0.174 0.000 1.049 460 T CB 0.995 69.746 68.868 -0.196 0.000 1.001 460 T HN 0.353 nan 8.240 nan 0.000 0.525 461 P HA 0.110 nan 4.420 nan 0.000 0.267 461 P C 0.072 177.343 177.300 -0.047 0.000 1.200 461 P CA -0.412 62.690 63.100 0.004 0.000 0.772 461 P CB 0.275 32.013 31.700 0.064 0.000 0.855 462 V N 2.435 122.309 119.914 -0.066 0.000 2.843 462 V HA -0.056 4.064 4.120 0.000 0.000 0.305 462 V C 1.015 177.033 176.094 -0.127 0.000 1.120 462 V CA 1.076 63.319 62.300 -0.094 0.000 1.254 462 V CB -0.714 31.075 31.823 -0.057 0.000 0.901 462 V HN 0.645 nan 8.190 nan 0.000 0.503 463 E N 1.570 121.634 120.200 -0.226 0.000 2.460 463 E HA 0.550 4.900 4.350 0.000 0.000 0.277 463 E C -1.162 175.330 176.600 -0.181 0.000 1.010 463 E CA -0.820 55.415 56.400 -0.275 0.000 0.838 463 E CB 2.586 31.975 29.700 -0.519 0.000 1.448 463 E HN 0.800 nan 8.360 nan 0.000 0.462 464 E N 0.750 120.923 120.200 -0.046 0.000 2.260 464 E HA 0.547 4.897 4.350 0.000 0.000 0.266 464 E C -1.380 175.378 176.600 0.264 0.000 0.887 464 E CA -0.608 55.873 56.400 0.135 0.000 0.777 464 E CB 1.491 31.237 29.700 0.076 0.000 1.205 464 E HN 0.590 nan 8.360 nan 0.000 0.414 465 A N 5.382 128.444 122.820 0.403 0.000 2.448 465 A HA 0.343 4.664 4.320 0.000 0.000 0.239 465 A C -2.014 175.645 177.584 0.125 0.000 1.080 465 A CA -0.836 51.362 52.037 0.269 0.000 0.779 465 A CB -0.279 18.774 19.000 0.089 0.000 1.026 465 A HN 0.617 nan 8.150 nan 0.000 0.499 466 P HA 0.333 nan 4.420 nan 0.000 0.272 466 P C 0.026 177.346 177.300 0.033 0.000 1.248 466 P CA 0.137 63.253 63.100 0.027 0.000 0.799 466 P CB 0.286 31.971 31.700 -0.025 0.000 0.997 467 K N -0.644 119.773 120.400 0.029 0.000 2.209 467 K HA 0.611 4.931 4.320 0.000 0.000 0.238 467 K C 0.898 177.521 176.600 0.038 0.000 1.028 467 K CA -0.155 56.152 56.287 0.033 0.000 0.935 467 K CB -0.056 32.462 32.500 0.029 0.000 1.162 467 K HN 0.767 nan 8.250 nan 0.000 0.485 468 G N -1.717 107.108 108.800 0.042 0.000 5.414 468 G HA2 0.470 4.430 3.960 0.000 0.000 0.202 468 G HA3 0.470 4.430 3.960 0.000 0.000 0.202 468 G C 0.561 175.489 174.900 0.047 0.000 0.727 468 G CA 0.890 46.022 45.100 0.054 0.000 0.670 468 G HN 1.223 nan 8.290 nan 0.000 0.442 469 M N -0.613 119.010 119.600 0.037 0.000 2.618 469 M HA 0.728 5.209 4.480 0.000 0.000 0.240 469 M C 1.869 178.189 176.300 0.032 0.000 1.123 469 M CA 1.827 57.146 55.300 0.031 0.000 1.060 469 M CB -1.003 31.612 32.600 0.024 0.000 1.535 469 M HN 1.042 nan 8.290 nan 0.000 0.507 470 L N -2.207 119.042 121.223 0.042 0.000 2.692 470 L HA 0.893 5.233 4.340 0.000 0.000 0.175 470 L C 1.834 178.749 176.870 0.075 0.000 1.112 470 L CA 0.573 55.441 54.840 0.047 0.000 0.908 470 L CB -1.047 41.037 42.059 0.042 0.000 1.672 470 L HN 0.869 nan 8.230 nan 0.000 0.500 471 A N 0.079 122.960 122.820 0.101 0.000 3.135 471 A HA 0.454 4.775 4.320 0.000 0.000 0.253 471 A C 1.282 178.993 177.584 0.211 0.000 1.638 471 A CA 0.087 52.240 52.037 0.194 0.000 1.295 471 A CB -0.865 18.231 19.000 0.159 0.000 1.106 471 A HN 0.569 nan 8.150 nan 0.000 0.648 472 R N 0.370 120.962 120.500 0.154 0.000 2.507 472 R HA 0.201 4.542 4.340 0.000 0.000 0.298 472 R C 0.803 177.175 176.300 0.121 0.000 0.999 472 R CA 0.345 56.524 56.100 0.131 0.000 1.082 472 R CB 0.191 30.535 30.300 0.074 0.000 1.246 472 R HN 0.615 nan 8.270 nan 0.000 0.553 473 G N -0.461 108.407 108.800 0.114 0.000 2.557 473 G HA2 0.227 4.187 3.960 0.000 0.000 0.292 473 G HA3 0.227 4.187 3.960 0.000 0.000 0.292 473 G C -0.665 174.198 174.900 -0.062 0.000 1.237 473 G CA -0.444 44.621 45.100 -0.058 0.000 0.978 473 G HN 0.160 nan 8.290 nan 0.000 0.498 474 S N -1.019 114.590 115.700 -0.153 0.000 2.601 474 S HA 0.552 5.022 4.470 0.000 0.000 0.271 474 S C -1.191 173.254 174.600 -0.259 0.000 1.305 474 S CA -0.013 58.157 58.200 -0.050 0.000 1.022 474 S CB 0.750 63.934 63.200 -0.026 0.000 0.940 474 S HN 0.398 nan 8.310 nan 0.000 0.525 475 Y N 0.011 120.298 120.300 -0.021 0.000 2.576 475 Y HA 0.520 5.070 4.550 0.000 0.000 0.346 475 Y C 0.359 176.215 175.900 -0.073 0.000 1.018 475 Y CA -0.921 57.158 58.100 -0.036 0.000 1.050 475 Y CB 1.616 40.045 38.460 -0.052 0.000 1.280 475 Y HN 0.560 nan 8.280 nan 0.000 0.474 476 S N 2.169 117.935 115.700 0.110 0.000 2.457 476 S HA 0.674 5.144 4.470 0.000 0.000 0.289 476 S C -0.950 173.589 174.600 -0.102 0.000 1.163 476 S CA -0.393 57.797 58.200 -0.018 0.000 1.078 476 S CB -0.286 62.903 63.200 -0.019 0.000 0.987 476 S HN 0.486 nan 8.310 nan 0.000 0.482 477 I N 5.065 125.430 120.570 -0.341 0.000 2.436 477 I HA 0.421 4.592 4.170 0.000 0.000 0.289 477 I C -0.348 175.518 176.117 -0.418 0.000 1.010 477 I CA -0.666 60.333 61.300 -0.502 0.000 1.098 477 I CB 1.900 39.177 38.000 -1.206 0.000 1.266 477 I HN 0.446 nan 8.210 nan 0.000 0.434 478 K N 4.945 125.197 120.400 -0.247 0.000 2.307 478 K HA 0.640 4.960 4.320 0.000 0.000 0.263 478 K C -0.945 175.533 176.600 -0.203 0.000 0.973 478 K CA -0.519 55.615 56.287 -0.254 0.000 0.846 478 K CB 2.255 34.575 32.500 -0.300 0.000 1.100 478 K HN 0.495 nan 8.250 nan 0.000 0.438 479 S N 2.105 117.553 115.700 -0.421 0.000 2.599 479 S HA 0.637 5.107 4.470 0.000 0.000 0.294 479 S C -0.921 173.521 174.600 -0.262 0.000 1.094 479 S CA -1.078 56.863 58.200 -0.431 0.000 0.931 479 S CB 1.809 64.612 63.200 -0.662 0.000 1.093 479 S HN 0.763 nan 8.310 nan 0.000 0.488 480 R N 0.075 120.549 120.500 -0.043 0.000 2.664 480 R HA 0.567 4.908 4.340 0.000 0.000 0.266 480 R C -2.209 174.219 176.300 0.213 0.000 1.046 480 R CA -0.779 55.455 56.100 0.222 0.000 0.885 480 R CB 0.494 30.869 30.300 0.124 0.000 1.254 480 R HN 0.427 nan 8.270 nan 0.000 0.465 481 F N 0.807 120.936 119.950 0.299 0.000 2.426 481 F HA 0.603 5.130 4.527 0.000 0.000 0.348 481 F C 0.604 176.540 175.800 0.226 0.000 1.124 481 F CA -0.221 57.949 58.000 0.284 0.000 1.008 481 F CB 2.372 41.542 39.000 0.282 0.000 1.139 481 F HN 0.736 nan 8.300 nan 0.000 0.452 482 T N 1.359 116.084 114.554 0.285 0.000 2.591 482 T HA 0.689 5.039 4.350 0.000 0.000 0.274 482 T C -1.578 173.234 174.700 0.186 0.000 0.945 482 T CA -0.304 61.899 62.100 0.173 0.000 1.087 482 T CB 1.415 70.328 68.868 0.074 0.000 1.416 482 T HN 0.683 nan 8.240 nan 0.000 0.514 483 D N -1.065 119.400 120.400 0.108 0.000 2.970 483 D HA 0.324 4.965 4.640 0.000 0.000 0.344 483 D C -0.011 176.334 176.300 0.076 0.000 1.365 483 D CA -0.415 53.652 54.000 0.111 0.000 0.910 483 D CB -0.314 40.594 40.800 0.180 0.000 1.445 483 D HN 0.333 nan 8.370 nan 0.000 0.532 484 D N -0.525 119.928 120.400 0.088 0.000 2.178 484 D HA -0.072 4.569 4.640 0.000 0.000 0.201 484 D C 0.370 176.702 176.300 0.052 0.000 0.980 484 D CA 1.016 55.068 54.000 0.086 0.000 0.842 484 D CB -0.158 40.718 40.800 0.126 0.000 0.948 484 D HN 0.369 nan 8.370 nan 0.000 0.472 485 D N 0.551 120.981 120.400 0.050 0.000 2.324 485 D HA 0.007 4.647 4.640 0.000 0.000 0.235 485 D C 0.497 176.799 176.300 0.003 0.000 1.095 485 D CA 0.045 54.060 54.000 0.026 0.000 0.871 485 D CB 0.156 40.977 40.800 0.036 0.000 0.906 485 D HN 0.208 nan 8.370 nan 0.000 0.522 486 K N -0.669 119.734 120.400 0.005 0.000 3.048 486 K HA -0.150 4.170 4.320 0.000 0.000 0.274 486 K C -0.068 176.504 176.600 -0.046 0.000 1.098 486 K CA 0.603 56.884 56.287 -0.009 0.000 0.807 486 K CB -1.976 30.522 32.500 -0.004 0.000 1.217 486 K HN 0.095 nan 8.250 nan 0.000 0.477 487 T N 1.541 116.036 114.554 -0.099 0.000 2.870 487 T HA 0.021 4.372 4.350 0.000 0.000 0.300 487 T C 0.111 174.631 174.700 -0.299 0.000 0.989 487 T CA -0.229 61.733 62.100 -0.230 0.000 1.139 487 T CB 0.737 69.368 68.868 -0.395 0.000 0.920 487 T HN 0.114 nan 8.240 nan 0.000 0.537 488 D N 1.919 122.207 120.400 -0.187 0.000 2.522 488 D HA 0.066 4.706 4.640 0.000 0.000 0.218 488 D C 1.154 177.432 176.300 -0.036 0.000 1.149 488 D CA -0.339 53.621 54.000 -0.066 0.000 0.981 488 D CB 0.044 40.846 40.800 0.003 0.000 1.041 488 D HN 0.534 nan 8.370 nan 0.000 0.518 489 H N 1.890 121.041 119.070 0.135 0.000 2.389 489 H HA 0.071 4.627 4.556 0.000 0.000 0.299 489 H C 0.508 175.901 175.328 0.108 0.000 1.081 489 H CA 0.646 56.761 56.048 0.111 0.000 1.345 489 H CB 0.504 30.334 29.762 0.113 0.000 1.393 489 H HN 0.303 nan 8.280 nan 0.000 0.520 490 L N -1.336 120.078 121.223 0.318 0.000 2.720 490 L HA 0.481 4.821 4.340 0.000 0.000 0.261 490 L C -1.202 175.917 176.870 0.415 0.000 1.046 490 L CA -0.484 54.533 54.840 0.295 0.000 0.886 490 L CB 2.404 44.587 42.059 0.207 0.000 1.493 490 L HN -0.008 nan 8.230 nan 0.000 0.407 491 S N 0.630 116.605 115.700 0.458 0.000 2.606 491 S HA 0.728 5.198 4.470 0.000 0.000 0.290 491 S C -2.317 172.588 174.600 0.509 0.000 1.103 491 S CA 0.051 58.517 58.200 0.444 0.000 0.870 491 S CB 0.364 63.689 63.200 0.208 0.000 1.077 491 S HN 1.236 nan 8.310 nan 0.000 0.448 492 W N 3.340 124.666 121.300 0.044 0.000 2.929 492 W HA 0.720 5.380 4.660 0.000 0.000 0.363 492 W C -1.876 174.702 176.519 0.099 0.000 1.168 492 W CA -0.710 56.626 57.345 -0.015 0.000 1.163 492 W CB 0.176 29.496 29.460 -0.233 0.000 1.455 492 W HN 0.583 nan 8.180 nan 0.000 0.568 493 E N 1.941 122.167 120.200 0.044 0.000 2.293 493 E HA 0.507 4.857 4.350 0.000 0.000 0.270 493 E C -0.890 175.968 176.600 0.430 0.000 0.879 493 E CA -0.612 55.812 56.400 0.040 0.000 0.756 493 E CB 2.278 31.968 29.700 -0.018 0.000 1.208 493 E HN 0.747 nan 8.360 nan 0.000 0.428 494 W N 0.896 122.251 121.300 0.092 0.000 3.038 494 W HA 0.600 5.260 4.660 0.000 0.000 0.347 494 W C -1.509 175.153 176.519 0.238 0.000 1.219 494 W CA -1.281 56.262 57.345 0.329 0.000 1.142 494 W CB 0.050 29.823 29.460 0.521 0.000 1.484 494 W HN 0.361 nan 8.180 nan 0.000 0.586 495 N N 0.968 119.923 118.700 0.425 0.000 2.399 495 N HA 0.530 5.270 4.740 0.000 0.000 0.280 495 N C -1.480 174.202 175.510 0.288 0.000 1.008 495 N CA -0.407 52.758 53.050 0.192 0.000 0.894 495 N CB 2.293 40.896 38.487 0.193 0.000 1.273 495 N HN 0.370 nan 8.380 nan 0.000 0.486 496 L N 1.545 122.800 121.223 0.054 0.000 2.342 496 L HA 0.737 5.078 4.340 0.000 0.000 0.271 496 L C -0.833 176.130 176.870 0.156 0.000 1.008 496 L CA -0.045 54.878 54.840 0.138 0.000 0.818 496 L CB 2.207 44.210 42.059 -0.093 0.000 1.296 496 L HN 0.449 nan 8.230 nan 0.000 0.427 497 T N 4.703 119.363 114.554 0.175 0.000 2.912 497 T HA 0.574 4.924 4.350 0.000 0.000 0.299 497 T C -0.990 173.789 174.700 0.131 0.000 1.052 497 T CA -0.315 61.880 62.100 0.159 0.000 0.996 497 T CB 1.412 70.349 68.868 0.115 0.000 1.070 497 T HN 0.343 nan 8.240 nan 0.000 0.465 498 I N 3.525 124.176 120.570 0.135 0.000 2.307 498 I HA 0.404 4.575 4.170 0.000 0.000 0.289 498 I C 0.633 176.796 176.117 0.077 0.000 1.021 498 I CA -0.582 60.773 61.300 0.092 0.000 1.224 498 I CB 0.799 38.852 38.000 0.088 0.000 1.376 498 I HN 0.502 nan 8.210 nan 0.000 0.470 499 K N 4.652 125.088 120.400 0.060 0.000 2.720 499 K HA 0.372 4.692 4.320 0.000 0.000 0.281 499 K C 0.927 177.552 176.600 0.041 0.000 1.019 499 K CA -0.702 55.614 56.287 0.047 0.000 1.088 499 K CB 1.570 34.095 32.500 0.041 0.000 1.449 499 K HN 0.361 nan 8.250 nan 0.000 0.542 500 K N 0.138 120.558 120.400 0.034 0.000 2.344 500 K HA 0.035 4.355 4.320 0.000 0.000 0.200 500 K C -0.055 176.562 176.600 0.028 0.000 1.132 500 K CA 0.490 56.795 56.287 0.030 0.000 0.935 500 K CB 0.462 32.978 32.500 0.026 0.000 1.089 500 K HN 0.363 nan 8.250 nan 0.000 0.496 501 D N 0.000 120.416 120.400 0.026 0.000 6.856 501 D HA 0.000 4.640 4.640 0.000 0.000 0.175 501 D CA 0.000 54.014 54.000 0.024 0.000 0.868 501 D CB 0.000 40.812 40.800 0.020 0.000 0.688 501 D HN 0.000 nan 8.370 nan 0.000 0.683