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 1zh7_1_B DATA FIRST_RESID 318 DATA SEQUENCE ASIPHLILEL LKCEPDEPQV QAKIMAYLQQ EQSNRNRQEK LSAFGLLCKM DATA SEQUENCE ADQTLFSIVE WARSSIFFRE LKVDDQMKLL QNCWSELLIL DHIYRQVAHG DATA SEQUENCE KEGTIFLVTG EHVDYSTIIS HTEVAFNNLL SLAQELVVRL RSLQFDQREF DATA SEQUENCE VCLKFLVLFS SDVKNLENLQ LVEGVQEQVN AALLDYTVCN YPQQTEKFGQ DATA SEQUENCE LLLRLPEIRA ISKQAEDYLY YKHVNGDVPY NNLLIEMLHA KRA 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 318 A HA 0.000 nan 4.320 nan 0.000 0.244 318 A C 0.000 177.590 177.584 0.010 0.000 1.274 318 A CA 0.000 52.038 52.037 0.001 0.000 0.836 318 A CB 0.000 19.003 19.000 0.005 0.000 0.831 319 S N -0.714 114.997 115.700 0.018 0.000 3.867 319 S HA -0.125 4.345 4.470 -0.000 0.000 0.334 319 S C -0.282 174.378 174.600 0.100 0.000 1.069 319 S CA 1.034 59.253 58.200 0.032 0.000 0.977 319 S CB -1.699 61.493 63.200 -0.014 0.000 0.889 319 S HN 0.746 nan 8.310 nan 0.000 0.484 320 I N 2.533 123.160 120.570 0.095 0.000 2.420 320 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 320 I C -1.938 174.213 176.117 0.057 0.000 1.019 320 I CA -2.171 59.208 61.300 0.132 0.000 1.130 320 I CB 1.561 39.601 38.000 0.067 0.000 1.262 320 I HN -0.016 nan 8.210 nan 0.000 0.454 321 P HA -0.072 nan 4.420 nan 0.000 0.264 321 P C 0.297 177.628 177.300 0.051 0.000 1.179 321 P CA 0.323 63.475 63.100 0.087 0.000 0.763 321 P CB 0.753 32.507 31.700 0.089 0.000 0.806 322 H N 1.366 120.438 119.070 0.004 0.000 2.426 322 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 322 H C 1.761 177.078 175.328 -0.018 0.000 1.107 322 H CA 1.651 57.696 56.048 -0.005 0.000 1.298 322 H CB -0.231 29.531 29.762 0.000 0.000 1.377 322 H HN 0.264 nan 8.280 nan 0.000 0.519 323 L N 0.273 121.556 121.223 0.100 0.000 2.046 323 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 323 L C 1.884 178.724 176.870 -0.051 0.000 1.077 323 L CA 1.525 56.389 54.840 0.040 0.000 0.747 323 L CB -0.476 41.603 42.059 0.034 0.000 0.896 323 L HN 0.300 nan 8.230 nan 0.000 0.432 324 I N -1.099 119.430 120.570 -0.069 0.000 2.394 324 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 324 I C 2.329 178.365 176.117 -0.135 0.000 1.136 324 I CA 0.976 62.193 61.300 -0.138 0.000 1.425 324 I CB -0.314 37.580 38.000 -0.177 0.000 1.079 324 I HN 0.268 nan 8.210 nan 0.000 0.425 325 L N 0.322 121.480 121.223 -0.108 0.000 2.131 325 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 325 L C 2.520 179.334 176.870 -0.093 0.000 1.092 325 L CA 1.061 55.836 54.840 -0.109 0.000 0.759 325 L CB -0.423 41.544 42.059 -0.152 0.000 0.903 325 L HN 0.236 nan 8.230 nan 0.000 0.435 326 E N -0.051 120.091 120.200 -0.097 0.000 2.158 326 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 326 E C 2.318 178.820 176.600 -0.164 0.000 0.982 326 E CA 0.791 57.120 56.400 -0.117 0.000 0.823 326 E CB -0.031 29.593 29.700 -0.127 0.000 0.766 326 E HN 0.487 nan 8.360 nan 0.000 0.468 327 L N 0.212 121.302 121.223 -0.222 0.000 2.156 327 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 327 L C 2.438 179.290 176.870 -0.029 0.000 1.095 327 L CA 0.560 55.236 54.840 -0.274 0.000 0.770 327 L CB -0.411 41.337 42.059 -0.519 0.000 0.914 327 L HN 0.078 nan 8.230 nan 0.000 0.439 328 L N -0.131 121.063 121.223 -0.048 0.000 2.131 328 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 328 L C 2.498 179.394 176.870 0.044 0.000 1.092 328 L CA 1.309 56.152 54.840 0.004 0.000 0.759 328 L CB -0.445 41.596 42.059 -0.030 0.000 0.903 328 L HN 0.209 nan 8.230 nan 0.000 0.435 329 K N -0.743 119.667 120.400 0.018 0.000 2.280 329 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 329 K C 1.758 178.403 176.600 0.075 0.000 1.047 329 K CA 1.000 57.306 56.287 0.030 0.000 0.942 329 K CB -0.202 32.296 32.500 -0.004 0.000 0.739 329 K HN 0.389 nan 8.250 nan 0.000 0.457 330 C N 1.710 121.085 119.300 0.125 0.000 2.697 330 C HA 0.152 4.611 4.460 -0.000 0.000 0.267 330 C C 0.456 175.661 174.990 0.359 0.000 1.278 330 C CA -0.537 58.606 59.018 0.208 0.000 1.708 330 C CB -0.888 26.990 27.740 0.230 0.000 1.860 330 C HN 0.273 nan 8.230 nan 0.000 0.589 331 E N 2.854 123.216 120.200 0.270 0.000 2.354 331 E HA 0.226 4.576 4.350 -0.000 0.000 0.269 331 E C -1.891 174.820 176.600 0.186 0.000 1.036 331 E CA -0.982 55.553 56.400 0.226 0.000 0.876 331 E CB 0.499 30.283 29.700 0.139 0.000 1.009 331 E HN 0.373 nan 8.360 nan 0.000 0.416 332 P HA 0.129 nan 4.420 nan 0.000 0.276 332 P C -0.715 176.650 177.300 0.108 0.000 1.261 332 P CA -0.535 62.648 63.100 0.139 0.000 0.800 332 P CB 0.665 32.447 31.700 0.135 0.000 1.066 333 D N -0.214 120.242 120.400 0.093 0.000 2.380 333 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 333 D C 0.900 177.249 176.300 0.081 0.000 1.154 333 D CA -0.464 53.585 54.000 0.083 0.000 0.859 333 D CB 1.175 42.016 40.800 0.068 0.000 1.045 333 D HN 0.543 nan 8.370 nan 0.000 0.495 334 E N 2.905 123.161 120.200 0.093 0.000 2.086 334 E HA -0.239 4.110 4.350 -0.000 0.000 0.205 334 E C -0.947 175.698 176.600 0.076 0.000 1.027 334 E CA 1.584 58.043 56.400 0.098 0.000 0.830 334 E CB -0.637 29.142 29.700 0.131 0.000 0.751 334 E HN 0.278 nan 8.360 nan 0.000 0.456 335 P HA -0.171 nan 4.420 nan 0.000 0.215 335 P C 1.138 178.464 177.300 0.044 0.000 1.157 335 P CA 1.712 64.840 63.100 0.047 0.000 0.874 335 P CB -0.051 31.672 31.700 0.039 0.000 0.790 336 Q N -0.961 118.867 119.800 0.047 0.000 2.436 336 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 336 Q C 1.631 177.658 176.000 0.045 0.000 0.965 336 Q CA 0.889 56.718 55.803 0.043 0.000 0.910 336 Q CB -0.776 27.989 28.738 0.045 0.000 0.980 336 Q HN 0.067 nan 8.270 nan 0.000 0.491 337 V N -0.534 119.411 119.914 0.052 0.000 2.672 337 V HA -0.109 4.011 4.120 -0.000 0.000 0.242 337 V C 1.761 177.879 176.094 0.041 0.000 1.059 337 V CA 1.109 63.439 62.300 0.051 0.000 1.081 337 V CB -0.216 31.645 31.823 0.064 0.000 0.752 337 V HN 0.315 nan 8.190 nan 0.000 0.472 338 Q N 0.315 120.140 119.800 0.042 0.000 2.291 338 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 338 Q C 2.275 178.286 176.000 0.018 0.000 0.970 338 Q CA 1.485 57.302 55.803 0.025 0.000 0.876 338 Q CB -0.263 28.489 28.738 0.023 0.000 0.935 338 Q HN 0.674 nan 8.270 nan 0.000 0.455 339 A N 1.941 124.777 122.820 0.026 0.000 1.832 339 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 339 A C 2.024 179.627 177.584 0.031 0.000 1.204 339 A CA 1.396 53.448 52.037 0.025 0.000 0.606 339 A CB -0.519 18.497 19.000 0.027 0.000 0.849 339 A HN 0.205 nan 8.150 nan 0.000 0.445 340 K N -0.264 120.156 120.400 0.032 0.000 2.052 340 K HA -0.220 4.100 4.320 -0.000 0.000 0.215 340 K C 1.898 178.527 176.600 0.048 0.000 1.053 340 K CA 2.188 58.497 56.287 0.035 0.000 0.934 340 K CB -0.405 32.109 32.500 0.024 0.000 0.717 340 K HN 0.512 nan 8.250 nan 0.000 0.450 341 I N 0.498 121.087 120.570 0.031 0.000 2.163 341 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 341 I C 2.738 178.902 176.117 0.078 0.000 1.081 341 I CA 0.906 62.227 61.300 0.035 0.000 1.353 341 I CB -0.255 37.750 38.000 0.008 0.000 1.054 341 I HN 0.365 nan 8.210 nan 0.000 0.407 342 M N 0.919 120.544 119.600 0.043 0.000 2.144 342 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 342 M C 2.408 178.734 176.300 0.043 0.000 1.067 342 M CA 2.404 57.722 55.300 0.031 0.000 1.095 342 M CB -0.982 31.623 32.600 0.007 0.000 1.365 342 M HN 0.309 nan 8.290 nan 0.000 0.406 343 A N -1.105 121.745 122.820 0.051 0.000 1.845 343 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 343 A C 2.072 179.687 177.584 0.051 0.000 1.195 343 A CA 1.691 53.752 52.037 0.040 0.000 0.616 343 A CB -1.475 17.549 19.000 0.040 0.000 0.832 343 A HN 0.591 nan 8.150 nan 0.000 0.443 344 Y N 0.643 120.922 120.300 -0.034 0.000 2.139 344 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 344 Y C 1.983 177.860 175.900 -0.037 0.000 1.179 344 Y CA 2.106 60.180 58.100 -0.044 0.000 1.161 344 Y CB -0.286 38.136 38.460 -0.064 0.000 0.970 344 Y HN 0.242 nan 8.280 nan 0.000 0.511 345 L N -0.417 120.888 121.223 0.138 0.000 2.027 345 L HA -0.253 4.086 4.340 -0.000 0.000 0.206 345 L C 2.579 179.424 176.870 -0.042 0.000 1.074 345 L CA 1.662 56.535 54.840 0.056 0.000 0.745 345 L CB -0.686 41.420 42.059 0.080 0.000 0.898 345 L HN 0.272 nan 8.230 nan 0.000 0.433 346 Q N -0.374 119.408 119.800 -0.029 0.000 2.096 346 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 346 Q C 2.062 178.015 176.000 -0.078 0.000 0.982 346 Q CA 1.278 57.056 55.803 -0.041 0.000 0.850 346 Q CB -0.055 28.668 28.738 -0.025 0.000 0.901 346 Q HN 0.470 nan 8.270 nan 0.000 0.422 347 Q N 0.074 119.804 119.800 -0.116 0.000 2.515 347 Q HA -0.115 4.225 4.340 -0.000 0.000 0.212 347 Q C 1.168 177.035 176.000 -0.221 0.000 0.970 347 Q CA 0.812 56.523 55.803 -0.155 0.000 0.941 347 Q CB 0.181 28.818 28.738 -0.168 0.000 0.998 347 Q HN 0.339 nan 8.270 nan 0.000 0.518 348 E N 0.676 120.732 120.200 -0.240 0.000 2.057 348 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 348 E C 1.898 178.426 176.600 -0.120 0.000 0.969 348 E CA 0.636 56.894 56.400 -0.236 0.000 0.812 348 E CB 0.094 29.657 29.700 -0.228 0.000 0.777 348 E HN 0.071 nan 8.360 nan 0.000 0.455 349 Q N 0.399 120.149 119.800 -0.082 0.000 2.016 349 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 349 Q C 2.266 178.236 176.000 -0.051 0.000 0.978 349 Q CA 1.758 57.530 55.803 -0.051 0.000 0.833 349 Q CB -0.605 28.112 28.738 -0.035 0.000 0.895 349 Q HN 0.301 nan 8.270 nan 0.000 0.427 350 S N 0.717 116.383 115.700 -0.056 0.000 2.409 350 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 350 S C 1.633 176.204 174.600 -0.049 0.000 1.060 350 S CA 1.675 59.846 58.200 -0.049 0.000 1.052 350 S CB -0.181 62.987 63.200 -0.054 0.000 0.871 350 S HN 0.419 nan 8.310 nan 0.000 0.465 351 N N 1.308 119.971 118.700 -0.061 0.000 2.063 351 N HA -0.074 4.666 4.740 -0.000 0.000 0.192 351 N C 0.899 176.385 175.510 -0.041 0.000 1.071 351 N CA 1.086 54.104 53.050 -0.054 0.000 0.858 351 N CB -0.523 37.923 38.487 -0.067 0.000 1.050 351 N HN 0.529 nan 8.380 nan 0.000 0.434 352 R N 3.560 124.036 120.500 -0.040 0.000 2.853 352 R HA 0.062 4.402 4.340 -0.000 0.000 0.238 352 R C 0.399 176.684 176.300 -0.027 0.000 1.538 352 R CA -0.008 56.074 56.100 -0.030 0.000 1.166 352 R CB -1.239 29.046 30.300 -0.026 0.000 1.201 352 R HN 0.354 nan 8.270 nan 0.000 0.606 353 N N 2.325 121.010 118.700 -0.025 0.000 2.242 353 N HA -0.313 4.426 4.740 -0.000 0.000 0.191 353 N C 0.619 176.117 175.510 -0.019 0.000 1.005 353 N CA 1.998 55.035 53.050 -0.022 0.000 0.877 353 N CB -0.223 38.252 38.487 -0.019 0.000 0.983 353 N HN 0.717 nan 8.380 nan 0.000 0.439 354 R N -0.946 119.543 120.500 -0.018 0.000 2.243 354 R HA -0.008 4.332 4.340 -0.000 0.000 0.144 354 R C -0.266 176.025 176.300 -0.015 0.000 0.877 354 R CA -0.104 55.987 56.100 -0.016 0.000 2.070 354 R CB -0.825 29.466 30.300 -0.015 0.000 1.527 354 R HN 0.292 nan 8.270 nan 0.000 0.483 355 Q N 1.236 121.027 119.800 -0.015 0.000 2.389 355 Q HA 0.502 4.841 4.340 -0.000 0.000 0.244 355 Q C -0.611 175.382 176.000 -0.013 0.000 1.056 355 Q CA 0.178 55.973 55.803 -0.014 0.000 0.908 355 Q CB 1.374 30.104 28.738 -0.014 0.000 1.273 355 Q HN 0.487 nan 8.270 nan 0.000 0.471 356 E N 2.591 122.785 120.200 -0.010 0.000 1.244 356 E HA -0.009 4.341 4.350 -0.000 0.000 0.188 356 E C -1.311 175.287 176.600 -0.004 0.000 2.250 356 E CA -0.046 56.350 56.400 -0.006 0.000 1.735 356 E CB 0.015 29.712 29.700 -0.005 0.000 1.137 356 E HN 0.311 nan 8.360 nan 0.000 0.992 357 K N 0.945 121.345 120.400 -0.001 0.000 2.599 357 K HA 0.312 4.632 4.320 -0.000 0.000 0.300 357 K C -0.593 176.009 176.600 0.004 0.000 1.437 357 K CA 0.175 56.463 56.287 0.002 0.000 0.989 357 K CB -0.141 32.365 32.500 0.009 0.000 1.423 357 K HN 0.355 nan 8.250 nan 0.000 0.507 358 L N 0.872 122.092 121.223 -0.004 0.000 2.056 358 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 358 L C 0.734 177.604 176.870 -0.001 0.000 1.078 358 L CA 1.555 56.393 54.840 -0.004 0.000 0.749 358 L CB -0.435 41.617 42.059 -0.011 0.000 0.901 358 L HN 0.975 nan 8.230 nan 0.000 0.433 359 S N -1.071 114.626 115.700 -0.005 0.000 2.813 359 S HA -0.365 4.105 4.470 -0.000 0.000 0.631 359 S C 0.639 175.237 174.600 -0.003 0.000 3.178 359 S CA 0.518 58.716 58.200 -0.004 0.000 3.497 359 S CB -0.974 62.242 63.200 0.026 0.000 0.324 359 S HN 0.417 nan 8.310 nan 0.000 1.724 360 A N -0.822 122.007 122.820 0.015 0.000 2.042 360 A HA 0.536 4.856 4.320 -0.000 0.000 0.207 360 A C 1.725 179.332 177.584 0.040 0.000 1.598 360 A CA 1.005 53.054 52.037 0.021 0.000 0.818 360 A CB -1.065 17.943 19.000 0.014 0.000 1.169 360 A HN 1.181 nan 8.150 nan 0.000 0.548 361 F N 1.957 121.840 119.950 -0.111 0.000 2.043 361 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 361 F C 2.280 178.048 175.800 -0.053 0.000 1.118 361 F CA 2.091 60.015 58.000 -0.126 0.000 1.202 361 F CB -0.817 38.106 39.000 -0.128 0.000 0.965 361 F HN 0.205 nan 8.300 nan 0.000 0.482 362 G N 0.358 109.154 108.800 -0.007 0.000 2.537 362 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.220 362 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.220 362 G C 1.740 176.576 174.900 -0.106 0.000 1.111 362 G CA 0.923 45.968 45.100 -0.091 0.000 0.748 362 G HN 0.514 nan 8.290 nan 0.000 0.564 363 L N -0.421 120.751 121.223 -0.086 0.000 2.127 363 L HA 0.208 4.548 4.340 -0.000 0.000 0.203 363 L C 2.737 179.562 176.870 -0.075 0.000 1.080 363 L CA 0.526 55.336 54.840 -0.050 0.000 0.768 363 L CB -0.122 41.925 42.059 -0.020 0.000 0.924 363 L HN 0.202 nan 8.230 nan 0.000 0.444 364 L N -0.749 120.395 121.223 -0.132 0.000 2.017 364 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 364 L C 2.807 179.585 176.870 -0.152 0.000 1.073 364 L CA 1.368 56.137 54.840 -0.119 0.000 0.745 364 L CB -0.880 41.110 42.059 -0.115 0.000 0.894 364 L HN 0.409 nan 8.230 nan 0.000 0.432 365 C N 0.044 119.164 119.300 -0.300 0.000 2.376 365 C HA -0.237 4.223 4.460 -0.000 0.000 0.275 365 C C 2.869 177.799 174.990 -0.100 0.000 1.200 365 C CA 1.019 59.892 59.018 -0.241 0.000 1.756 365 C CB -0.726 26.821 27.740 -0.321 0.000 2.050 365 C HN 0.407 nan 8.230 nan 0.000 0.460 366 K N 1.159 121.520 120.400 -0.065 0.000 2.044 366 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 366 K C 2.125 178.732 176.600 0.011 0.000 1.049 366 K CA 2.063 58.357 56.287 0.013 0.000 0.927 366 K CB -0.480 32.058 32.500 0.064 0.000 0.713 366 K HN 0.723 nan 8.250 nan 0.000 0.443 367 M N -1.925 117.678 119.600 0.004 0.000 2.254 367 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 367 M C 2.071 178.376 176.300 0.008 0.000 1.066 367 M CA 1.811 57.114 55.300 0.006 0.000 1.123 367 M CB -0.342 32.265 32.600 0.012 0.000 1.388 367 M HN 0.025 nan 8.290 nan 0.000 0.425 368 A N 1.402 124.226 122.820 0.006 0.000 1.883 368 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 368 A C 1.785 179.400 177.584 0.053 0.000 1.186 368 A CA 2.430 54.488 52.037 0.035 0.000 0.624 368 A CB -1.277 17.740 19.000 0.029 0.000 0.822 368 A HN 0.675 nan 8.150 nan 0.000 0.444 369 D N -1.306 119.111 120.400 0.029 0.000 2.149 369 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 369 D C 2.087 178.476 176.300 0.148 0.000 0.990 369 D CA 1.530 55.564 54.000 0.058 0.000 0.839 369 D CB 0.012 40.834 40.800 0.036 0.000 0.948 369 D HN 0.372 nan 8.370 nan 0.000 0.460 370 Q N -0.609 119.210 119.800 0.031 0.000 2.187 370 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 370 Q C 2.273 178.316 176.000 0.073 0.000 0.957 370 Q CA 1.205 56.992 55.803 -0.025 0.000 0.857 370 Q CB -0.414 28.190 28.738 -0.225 0.000 0.929 370 Q HN 0.366 nan 8.270 nan 0.000 0.453 371 T N 2.001 116.596 114.554 0.067 0.000 2.881 371 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 371 T C 1.806 176.570 174.700 0.107 0.000 1.068 371 T CA 0.435 62.583 62.100 0.080 0.000 1.131 371 T CB -0.029 68.885 68.868 0.077 0.000 0.871 371 T HN 0.152 nan 8.240 nan 0.000 0.479 372 L N -0.197 121.097 121.223 0.119 0.000 2.005 372 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 372 L C 2.227 179.127 176.870 0.050 0.000 1.072 372 L CA 1.772 56.659 54.840 0.078 0.000 0.744 372 L CB -0.541 41.523 42.059 0.008 0.000 0.895 372 L HN 0.227 nan 8.230 nan 0.000 0.433 373 F N 0.062 119.990 119.950 -0.037 0.000 2.120 373 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 373 F C 3.117 178.921 175.800 0.006 0.000 1.095 373 F CA 1.901 59.882 58.000 -0.033 0.000 1.249 373 F CB -0.891 38.069 39.000 -0.068 0.000 0.995 373 F HN 0.147 nan 8.300 nan 0.000 0.480 374 S N 0.332 116.160 115.700 0.212 0.000 2.370 374 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 374 S C 2.106 176.802 174.600 0.160 0.000 1.033 374 S CA 1.575 59.867 58.200 0.153 0.000 1.011 374 S CB -0.559 62.707 63.200 0.110 0.000 0.852 374 S HN 0.359 nan 8.310 nan 0.000 0.457 375 I N 0.958 121.609 120.570 0.135 0.000 2.394 375 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 375 I C 2.194 178.433 176.117 0.204 0.000 1.136 375 I CA 0.765 62.171 61.300 0.177 0.000 1.425 375 I CB -0.247 37.822 38.000 0.115 0.000 1.079 375 I HN 0.223 nan 8.210 nan 0.000 0.425 376 V N 0.685 120.650 119.914 0.085 0.000 2.548 376 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 376 V C 2.258 178.373 176.094 0.036 0.000 1.055 376 V CA 1.617 63.923 62.300 0.009 0.000 1.065 376 V CB -0.548 31.234 31.823 -0.068 0.000 0.681 376 V HN 0.432 nan 8.190 nan 0.000 0.462 377 E N -0.946 119.314 120.200 0.101 0.000 2.106 377 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 377 E C 1.904 178.572 176.600 0.112 0.000 0.984 377 E CA 1.528 57.991 56.400 0.106 0.000 0.806 377 E CB -0.221 29.560 29.700 0.134 0.000 0.750 377 E HN 0.776 nan 8.360 nan 0.000 0.458 378 W N 2.084 123.363 121.300 -0.035 0.000 2.352 378 W HA -0.224 4.436 4.660 -0.000 0.000 0.322 378 W C 2.461 178.907 176.519 -0.121 0.000 1.208 378 W CA 2.249 59.558 57.345 -0.059 0.000 1.286 378 W CB -0.755 28.657 29.460 -0.079 0.000 1.167 378 W HN 0.004 nan 8.180 nan 0.000 0.469 379 A N 1.075 123.535 122.820 -0.600 0.000 1.884 379 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 379 A C 2.159 179.378 177.584 -0.609 0.000 1.197 379 A CA 2.742 54.041 52.037 -1.231 0.000 0.637 379 A CB -1.339 16.913 19.000 -1.247 0.000 0.827 379 A HN 0.523 nan 8.150 nan 0.000 0.450 380 R N -0.333 120.051 120.500 -0.192 0.000 2.119 380 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 380 R C 1.819 178.143 176.300 0.041 0.000 1.146 380 R CA 2.143 58.289 56.100 0.077 0.000 0.962 380 R CB -0.363 29.973 30.300 0.060 0.000 0.863 380 R HN 0.444 nan 8.270 nan 0.000 0.442 381 S N -0.009 115.661 115.700 -0.051 0.000 2.593 381 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 381 S C 0.203 174.763 174.600 -0.066 0.000 0.966 381 S CA -0.184 57.998 58.200 -0.030 0.000 0.914 381 S CB 0.468 63.668 63.200 0.000 0.000 0.776 381 S HN 0.245 nan 8.310 nan 0.000 0.523 382 S N 1.639 117.239 115.700 -0.166 0.000 2.568 382 S HA 0.180 4.650 4.470 -0.000 0.000 0.282 382 S C 1.404 175.989 174.600 -0.025 0.000 1.338 382 S CA -0.287 57.841 58.200 -0.120 0.000 1.045 382 S CB 0.437 63.473 63.200 -0.273 0.000 0.873 382 S HN 0.437 nan 8.310 nan 0.000 0.516 383 I N 1.326 121.808 120.570 -0.146 0.000 2.143 383 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 383 I C 0.910 176.828 176.117 -0.331 0.000 1.068 383 I CA 2.120 63.190 61.300 -0.384 0.000 1.326 383 I CB -0.015 37.492 38.000 -0.822 0.000 1.028 383 I HN 0.644 nan 8.210 nan 0.000 0.412 384 F N -1.087 118.972 119.950 0.180 0.000 2.622 384 F HA 0.108 4.635 4.527 -0.000 0.000 0.288 384 F C 1.826 177.844 175.800 0.363 0.000 1.120 384 F CA 0.049 58.152 58.000 0.172 0.000 1.423 384 F CB -1.037 37.950 39.000 -0.022 0.000 1.127 384 F HN -0.001 nan 8.300 nan 0.000 0.588 385 F N 2.614 122.859 119.950 0.492 0.000 2.216 385 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 385 F C 2.522 178.380 175.800 0.096 0.000 1.085 385 F CA 1.384 59.553 58.000 0.281 0.000 1.326 385 F CB -0.252 38.744 39.000 -0.007 0.000 1.027 385 F HN -0.067 nan 8.300 nan 0.000 0.497 386 R N -0.402 120.213 120.500 0.191 0.000 2.285 386 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 386 R C 1.275 177.583 176.300 0.014 0.000 1.068 386 R CA 1.216 57.354 56.100 0.063 0.000 1.004 386 R CB -0.635 29.701 30.300 0.060 0.000 0.873 386 R HN 0.204 nan 8.270 nan 0.000 0.467 387 E N 1.106 121.338 120.200 0.053 0.000 2.385 387 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 387 E C 0.633 177.220 176.600 -0.022 0.000 1.013 387 E CA 0.232 56.656 56.400 0.040 0.000 0.866 387 E CB 0.118 29.883 29.700 0.107 0.000 0.832 387 E HN 0.365 nan 8.360 nan 0.000 0.500 388 L N 1.299 122.460 121.223 -0.103 0.000 2.453 388 L HA 0.148 4.488 4.340 -0.000 0.000 0.261 388 L C 0.835 177.596 176.870 -0.181 0.000 1.179 388 L CA -0.158 54.581 54.840 -0.169 0.000 0.813 388 L CB 0.571 42.438 42.059 -0.320 0.000 1.110 388 L HN -0.265 nan 8.230 nan 0.000 0.466 389 K N 0.403 120.721 120.400 -0.136 0.000 2.154 389 K HA 0.133 4.453 4.320 -0.000 0.000 0.264 389 K C 1.052 177.570 176.600 -0.137 0.000 1.008 389 K CA -0.570 55.652 56.287 -0.108 0.000 0.937 389 K CB 1.570 34.029 32.500 -0.068 0.000 1.002 389 K HN 0.335 nan 8.250 nan 0.000 0.469 390 V N 1.463 121.316 119.914 -0.103 0.000 2.313 390 V HA -0.342 3.778 4.120 -0.000 0.000 0.253 390 V C 1.895 177.938 176.094 -0.085 0.000 1.070 390 V CA 2.433 64.677 62.300 -0.092 0.000 1.057 390 V CB -0.707 31.085 31.823 -0.052 0.000 0.653 390 V HN 0.919 nan 8.190 nan 0.000 0.450 391 D N 0.184 120.543 120.400 -0.069 0.000 2.116 391 D HA -0.221 4.418 4.640 -0.000 0.000 0.193 391 D C 1.720 177.981 176.300 -0.065 0.000 0.998 391 D CA 1.788 55.755 54.000 -0.054 0.000 0.836 391 D CB -0.182 40.594 40.800 -0.041 0.000 0.951 391 D HN 0.458 nan 8.370 nan 0.000 0.449 392 D N -0.477 119.864 120.400 -0.098 0.000 2.149 392 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 392 D C 2.162 178.368 176.300 -0.158 0.000 0.972 392 D CA 0.604 54.536 54.000 -0.113 0.000 0.835 392 D CB -0.244 40.478 40.800 -0.129 0.000 0.966 392 D HN 0.458 nan 8.370 nan 0.000 0.476 393 Q N -0.290 119.358 119.800 -0.253 0.000 2.084 393 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 393 Q C 2.245 178.280 176.000 0.059 0.000 0.978 393 Q CA 0.957 56.603 55.803 -0.261 0.000 0.844 393 Q CB -0.059 28.456 28.738 -0.371 0.000 0.898 393 Q HN 0.327 nan 8.270 nan 0.000 0.426 394 M N 0.308 119.908 119.600 -0.001 0.000 2.175 394 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 394 M C 1.967 178.281 176.300 0.023 0.000 1.063 394 M CA 1.349 56.658 55.300 0.016 0.000 1.119 394 M CB -0.157 32.434 32.600 -0.014 0.000 1.377 394 M HN 0.077 nan 8.290 nan 0.000 0.415 395 K N 0.575 120.980 120.400 0.008 0.000 2.057 395 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 395 K C 1.933 178.554 176.600 0.036 0.000 1.049 395 K CA 1.150 57.446 56.287 0.016 0.000 0.931 395 K CB -0.253 32.247 32.500 0.000 0.000 0.714 395 K HN 0.338 nan 8.250 nan 0.000 0.440 396 L N 0.862 122.108 121.223 0.039 0.000 2.056 396 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 396 L C 2.418 179.327 176.870 0.064 0.000 1.078 396 L CA 1.042 55.910 54.840 0.045 0.000 0.749 396 L CB -0.393 41.697 42.059 0.053 0.000 0.901 396 L HN 0.190 nan 8.230 nan 0.000 0.433 397 L N -0.797 120.485 121.223 0.099 0.000 2.056 397 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 397 L C 2.614 179.582 176.870 0.163 0.000 1.078 397 L CA 1.226 56.120 54.840 0.090 0.000 0.749 397 L CB -0.366 41.735 42.059 0.070 0.000 0.901 397 L HN 0.294 nan 8.230 nan 0.000 0.433 398 Q N -0.389 119.488 119.800 0.129 0.000 2.234 398 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 398 Q C 1.762 177.944 176.000 0.303 0.000 0.980 398 Q CA 1.713 57.630 55.803 0.190 0.000 0.869 398 Q CB -0.084 28.701 28.738 0.078 0.000 0.912 398 Q HN 0.411 nan 8.270 nan 0.000 0.436 399 N N -0.921 117.879 118.700 0.165 0.000 2.424 399 N HA -0.076 4.664 4.740 -0.000 0.000 0.178 399 N C 0.998 176.531 175.510 0.039 0.000 1.060 399 N CA 1.051 54.157 53.050 0.095 0.000 0.901 399 N CB 0.305 38.822 38.487 0.051 0.000 0.979 399 N HN 0.390 nan 8.380 nan 0.000 0.451 400 C N -0.946 118.389 119.300 0.058 0.000 3.657 400 C HA 0.414 4.874 4.460 -0.000 0.000 0.291 400 C C 2.272 177.240 174.990 -0.036 0.000 1.572 400 C CA -0.961 58.040 59.018 -0.028 0.000 1.818 400 C CB -1.634 26.099 27.740 -0.011 0.000 2.903 400 C HN 0.521 nan 8.230 nan 0.000 0.632 401 W N 3.455 124.734 121.300 -0.036 0.000 2.318 401 W HA -0.159 4.501 4.660 -0.000 0.000 0.313 401 W C 1.960 178.462 176.519 -0.028 0.000 1.221 401 W CA 2.062 59.383 57.345 -0.040 0.000 1.266 401 W CB -1.795 27.632 29.460 -0.054 0.000 1.150 401 W HN 0.552 nan 8.180 nan 0.000 0.496 402 S N 0.622 115.611 115.700 -1.184 0.000 2.402 402 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 402 S C 1.659 176.006 174.600 -0.421 0.000 1.021 402 S CA 1.458 59.036 58.200 -1.037 0.000 0.974 402 S CB -0.788 61.626 63.200 -1.311 0.000 0.800 402 S HN 0.436 nan 8.310 nan 0.000 0.484 403 E N 1.098 121.106 120.200 -0.319 0.000 2.106 403 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 403 E C 2.036 178.587 176.600 -0.082 0.000 0.984 403 E CA 1.137 57.441 56.400 -0.160 0.000 0.806 403 E CB -0.283 29.345 29.700 -0.120 0.000 0.750 403 E HN 0.526 nan 8.360 nan 0.000 0.458 404 L N 0.560 121.745 121.223 -0.063 0.000 2.093 404 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 404 L C 2.442 179.317 176.870 0.007 0.000 1.085 404 L CA 0.635 55.460 54.840 -0.024 0.000 0.755 404 L CB -0.288 41.771 42.059 -0.001 0.000 0.904 404 L HN 0.187 nan 8.230 nan 0.000 0.435 405 L N -0.258 120.970 121.223 0.009 0.000 1.994 405 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 405 L C 2.526 179.428 176.870 0.053 0.000 1.071 405 L CA 1.560 56.426 54.840 0.044 0.000 0.745 405 L CB -0.325 41.759 42.059 0.043 0.000 0.892 405 L HN 0.192 nan 8.230 nan 0.000 0.431 406 I N -0.647 119.925 120.570 0.004 0.000 2.163 406 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 406 I C 2.498 178.679 176.117 0.106 0.000 1.085 406 I CA 1.127 62.449 61.300 0.037 0.000 1.347 406 I CB -0.266 37.714 38.000 -0.033 0.000 1.044 406 I HN 0.265 nan 8.210 nan 0.000 0.408 407 L N 1.113 122.390 121.223 0.090 0.000 2.079 407 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 407 L C 1.917 178.943 176.870 0.260 0.000 1.081 407 L CA 2.079 57.019 54.840 0.167 0.000 0.752 407 L CB -0.791 41.361 42.059 0.155 0.000 0.896 407 L HN 0.205 nan 8.230 nan 0.000 0.433 408 D N -1.959 118.569 120.400 0.213 0.000 2.117 408 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 408 D C 2.158 178.550 176.300 0.152 0.000 0.987 408 D CA 1.475 55.601 54.000 0.210 0.000 0.829 408 D CB 0.014 40.898 40.800 0.140 0.000 0.961 408 D HN 0.620 nan 8.370 nan 0.000 0.460 409 H N -0.546 118.560 119.070 0.060 0.000 2.270 409 H HA -0.077 4.478 4.556 -0.000 0.000 0.299 409 H C 1.896 177.236 175.328 0.020 0.000 1.077 409 H CA 1.800 57.868 56.048 0.033 0.000 1.294 409 H CB -0.447 29.325 29.762 0.018 0.000 1.371 409 H HN 0.107 nan 8.280 nan 0.000 0.491 410 I N -0.021 120.542 120.570 -0.012 0.000 2.068 410 I HA -0.332 3.837 4.170 -0.000 0.000 0.238 410 I C 2.248 178.310 176.117 -0.092 0.000 1.046 410 I CA 2.027 63.285 61.300 -0.070 0.000 1.306 410 I CB -1.047 36.974 38.000 0.035 0.000 1.023 410 I HN 0.383 nan 8.210 nan 0.000 0.399 411 Y N 0.940 121.178 120.300 -0.104 0.000 2.365 411 Y HA -0.333 4.217 4.550 -0.000 0.000 0.287 411 Y C 2.726 178.401 175.900 -0.374 0.000 1.162 411 Y CA 1.804 59.762 58.100 -0.237 0.000 1.260 411 Y CB -0.166 37.893 38.460 -0.669 0.000 0.976 411 Y HN 0.070 nan 8.280 nan 0.000 0.548 412 R N -0.248 119.977 120.500 -0.458 0.000 2.073 412 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 412 R C 2.135 178.180 176.300 -0.426 0.000 1.120 412 R CA 1.472 57.298 56.100 -0.457 0.000 0.967 412 R CB -0.089 30.128 30.300 -0.139 0.000 0.862 412 R HN 0.279 nan 8.270 nan 0.000 0.436 413 Q N -0.122 119.469 119.800 -0.347 0.000 2.291 413 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 413 Q C 2.019 177.864 176.000 -0.258 0.000 0.970 413 Q CA 1.056 56.703 55.803 -0.259 0.000 0.876 413 Q CB -0.009 28.578 28.738 -0.252 0.000 0.935 413 Q HN 0.266 nan 8.270 nan 0.000 0.455 414 V N 0.312 120.033 119.914 -0.322 0.000 2.725 414 V HA -0.011 4.109 4.120 -0.000 0.000 0.247 414 V C 2.063 177.912 176.094 -0.408 0.000 1.058 414 V CA 1.339 63.483 62.300 -0.259 0.000 1.080 414 V CB -0.439 31.338 31.823 -0.077 0.000 0.713 414 V HN 0.282 nan 8.190 nan 0.000 0.465 415 A N -1.139 121.222 122.820 -0.764 0.000 1.943 415 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 415 A C 1.750 178.865 177.584 -0.781 0.000 1.181 415 A CA 1.025 52.513 52.037 -0.915 0.000 0.653 415 A CB -0.200 17.882 19.000 -1.531 0.000 0.833 415 A HN 0.641 nan 8.150 nan 0.000 0.451 416 H N -1.231 117.543 119.070 -0.494 0.000 2.916 416 H HA 0.277 4.833 4.556 -0.000 0.000 0.262 416 H C 0.742 175.721 175.328 -0.582 0.000 1.178 416 H CA -0.036 55.640 56.048 -0.619 0.000 1.090 416 H CB -0.257 28.887 29.762 -1.028 0.000 1.657 416 H HN 0.380 nan 8.280 nan 0.000 0.601 417 G N 0.709 109.352 108.800 -0.263 0.000 2.425 417 G HA2 0.509 4.469 3.960 -0.000 0.000 0.302 417 G HA3 0.509 4.469 3.960 -0.000 0.000 0.302 417 G C 0.015 174.876 174.900 -0.066 0.000 1.159 417 G CA -0.385 44.642 45.100 -0.121 0.000 0.865 417 G HN 0.032 nan 8.290 nan 0.000 0.515 418 K N -0.472 119.934 120.400 0.010 0.000 2.208 418 K HA 0.265 4.585 4.320 -0.000 0.000 0.241 418 K C 0.982 177.597 176.600 0.025 0.000 1.087 418 K CA -0.588 55.709 56.287 0.016 0.000 0.883 418 K CB 1.507 34.033 32.500 0.044 0.000 1.360 418 K HN 0.790 nan 8.250 nan 0.000 0.496 419 E N 0.401 120.608 120.200 0.013 0.000 2.498 419 E HA -0.282 4.068 4.350 -0.000 0.000 0.278 419 E C 0.605 177.202 176.600 -0.004 0.000 0.851 419 E CA 1.713 58.112 56.400 -0.003 0.000 1.410 419 E CB -0.766 28.935 29.700 0.003 0.000 0.924 419 E HN 0.672 nan 8.360 nan 0.000 0.517 420 G N 1.413 110.218 108.800 0.008 0.000 4.464 420 G HA2 0.370 4.329 3.960 -0.000 0.000 0.297 420 G HA3 0.370 4.329 3.960 -0.000 0.000 0.297 420 G C -0.559 174.441 174.900 0.166 0.000 1.342 420 G CA 0.206 45.317 45.100 0.018 0.000 1.335 420 G HN 0.581 nan 8.290 nan 0.000 0.609 421 T N -1.415 113.247 114.554 0.180 0.000 2.886 421 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 421 T C -0.708 174.128 174.700 0.226 0.000 1.012 421 T CA -0.883 61.346 62.100 0.214 0.000 0.982 421 T CB 2.135 71.131 68.868 0.212 0.000 1.018 421 T HN -0.097 nan 8.240 nan 0.000 0.451 422 I N 3.627 124.327 120.570 0.217 0.000 2.312 422 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 422 I C -0.340 175.886 176.117 0.182 0.000 1.008 422 I CA -1.286 60.132 61.300 0.197 0.000 1.226 422 I CB 0.559 38.671 38.000 0.188 0.000 1.371 422 I HN 0.729 nan 8.210 nan 0.000 0.468 423 F N 7.107 127.047 119.950 -0.017 0.000 2.472 423 F HA 0.330 4.857 4.527 -0.000 0.000 0.364 423 F C 0.138 175.920 175.800 -0.030 0.000 1.090 423 F CA -0.082 57.861 58.000 -0.096 0.000 1.188 423 F CB 0.560 39.464 39.000 -0.160 0.000 1.105 423 F HN 0.253 nan 8.300 nan 0.000 0.536 424 L N 6.474 127.495 121.223 -0.337 0.000 2.399 424 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 424 L C 1.364 178.115 176.870 -0.198 0.000 1.089 424 L CA -0.629 54.114 54.840 -0.161 0.000 0.802 424 L CB 1.390 43.373 42.059 -0.126 0.000 1.180 424 L HN 0.518 nan 8.230 nan 0.000 0.454 425 V N 1.362 121.253 119.914 -0.038 0.000 2.453 425 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 425 V C 2.364 178.429 176.094 -0.048 0.000 1.068 425 V CA 2.771 65.070 62.300 -0.002 0.000 1.070 425 V CB -0.335 31.511 31.823 0.038 0.000 0.664 425 V HN 1.121 nan 8.190 nan 0.000 0.461 426 T N -3.219 111.280 114.554 -0.092 0.000 2.904 426 T HA 0.217 4.567 4.350 -0.000 0.000 0.267 426 T C 1.634 176.245 174.700 -0.148 0.000 1.059 426 T CA 1.595 63.644 62.100 -0.085 0.000 1.137 426 T CB 0.344 69.172 68.868 -0.067 0.000 0.879 426 T HN 1.230 nan 8.240 nan 0.000 0.467 427 G N 1.406 109.998 108.800 -0.346 0.000 2.624 427 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.190 427 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.190 427 G C -0.121 174.318 174.900 -0.768 0.000 1.008 427 G CA -0.119 44.672 45.100 -0.516 0.000 0.731 427 G HN 0.835 nan 8.290 nan 0.000 0.478 428 E N 2.105 122.035 120.200 -0.450 0.000 2.338 428 E HA 0.364 4.714 4.350 -0.000 0.000 0.272 428 E C -0.550 175.856 176.600 -0.322 0.000 1.029 428 E CA -0.508 55.752 56.400 -0.233 0.000 0.872 428 E CB 0.626 30.282 29.700 -0.074 0.000 1.015 428 E HN 0.616 nan 8.360 nan 0.000 0.417 429 H N 1.043 120.016 119.070 -0.161 0.000 2.562 429 H HA 0.281 4.837 4.556 -0.000 0.000 0.352 429 H C -0.417 174.917 175.328 0.011 0.000 1.125 429 H CA -0.793 55.264 56.048 0.015 0.000 1.379 429 H CB 1.508 31.370 29.762 0.167 0.000 1.464 429 H HN 0.233 nan 8.280 nan 0.000 0.563 430 V N 3.151 123.162 119.914 0.162 0.000 2.558 430 V HA -0.057 4.062 4.120 -0.000 0.000 0.261 430 V C -0.175 175.986 176.094 0.112 0.000 0.958 430 V CA -0.739 61.623 62.300 0.103 0.000 0.852 430 V CB 0.818 32.677 31.823 0.060 0.000 1.067 430 V HN 0.852 nan 8.190 nan 0.000 0.468 431 D N 1.848 122.318 120.400 0.118 0.000 4.262 431 D HA -0.206 4.434 4.640 -0.000 0.000 0.186 431 D C 1.000 177.386 176.300 0.144 0.000 1.090 431 D CA 0.986 55.061 54.000 0.126 0.000 0.711 431 D CB 0.620 41.469 40.800 0.081 0.000 1.194 431 D HN 0.627 nan 8.370 nan 0.000 0.627 432 Y N 3.498 123.829 120.300 0.053 0.000 2.132 432 Y HA -0.400 4.150 4.550 -0.000 0.000 0.280 432 Y C 2.493 178.410 175.900 0.028 0.000 1.193 432 Y CA 2.412 60.543 58.100 0.052 0.000 1.157 432 Y CB -0.329 38.159 38.460 0.046 0.000 0.966 432 Y HN 0.539 nan 8.280 nan 0.000 0.511 433 S N -1.360 114.501 115.700 0.268 0.000 2.368 433 S HA -0.303 4.167 4.470 -0.000 0.000 0.226 433 S C 1.936 176.543 174.600 0.013 0.000 1.044 433 S CA 2.124 60.412 58.200 0.147 0.000 1.062 433 S CB -1.466 61.785 63.200 0.085 0.000 0.931 433 S HN 0.574 nan 8.310 nan 0.000 0.440 434 T N 3.523 118.047 114.554 -0.050 0.000 2.595 434 T HA 0.006 4.356 4.350 -0.000 0.000 0.264 434 T C 1.803 176.349 174.700 -0.256 0.000 1.058 434 T CA 1.466 63.431 62.100 -0.224 0.000 1.166 434 T CB -0.607 68.156 68.868 -0.175 0.000 0.863 434 T HN 0.258 nan 8.240 nan 0.000 0.415 435 I N 1.203 121.700 120.570 -0.122 0.000 2.479 435 I HA -0.140 4.030 4.170 -0.000 0.000 0.258 435 I C 2.064 178.160 176.117 -0.035 0.000 1.165 435 I CA 1.153 62.418 61.300 -0.059 0.000 1.422 435 I CB -1.084 36.893 38.000 -0.039 0.000 1.087 435 I HN 0.263 nan 8.210 nan 0.000 0.441 436 I N -0.135 120.395 120.570 -0.067 0.000 2.480 436 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 436 I C 2.239 178.379 176.117 0.038 0.000 1.124 436 I CA 0.907 62.207 61.300 0.000 0.000 1.444 436 I CB -1.087 36.940 38.000 0.046 0.000 1.098 436 I HN 0.077 nan 8.210 nan 0.000 0.428 437 S N -0.790 114.907 115.700 -0.005 0.000 2.603 437 S HA 0.030 4.499 4.470 -0.000 0.000 0.220 437 S C 1.181 175.902 174.600 0.201 0.000 0.967 437 S CA 0.233 58.464 58.200 0.051 0.000 0.920 437 S CB -0.381 62.824 63.200 0.008 0.000 0.773 437 S HN 0.543 nan 8.310 nan 0.000 0.529 438 H N 1.048 120.120 119.070 0.004 0.000 2.581 438 H HA 0.198 4.754 4.556 -0.000 0.000 0.275 438 H C -0.049 175.245 175.328 -0.056 0.000 1.126 438 H CA -0.191 55.846 56.048 -0.018 0.000 1.097 438 H CB 0.596 30.348 29.762 -0.017 0.000 1.626 438 H HN 0.304 nan 8.280 nan 0.000 0.565 439 T N -1.391 113.202 114.554 0.065 0.000 2.956 439 T HA 0.189 4.539 4.350 -0.000 0.000 0.312 439 T C -0.016 174.713 174.700 0.049 0.000 1.151 439 T CA -1.217 60.862 62.100 -0.035 0.000 1.024 439 T CB 2.837 71.593 68.868 -0.188 0.000 1.140 439 T HN 0.317 nan 8.240 nan 0.000 0.473 440 E N 1.471 121.696 120.200 0.042 0.000 2.569 440 E HA 0.176 4.525 4.350 -0.000 0.000 0.258 440 E C 0.613 177.281 176.600 0.113 0.000 1.390 440 E CA -0.742 55.706 56.400 0.081 0.000 1.049 440 E CB 0.210 29.965 29.700 0.091 0.000 1.009 440 E HN 0.318 nan 8.360 nan 0.000 0.580 441 V N -0.152 119.816 119.914 0.090 0.000 2.649 441 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 441 V C 2.278 178.396 176.094 0.040 0.000 1.054 441 V CA 1.723 64.063 62.300 0.066 0.000 1.073 441 V CB -0.977 30.876 31.823 0.049 0.000 0.699 441 V HN 0.783 nan 8.190 nan 0.000 0.463 442 A N -0.036 122.822 122.820 0.062 0.000 1.972 442 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 442 A C 2.049 179.505 177.584 -0.213 0.000 1.169 442 A CA 1.927 53.971 52.037 0.013 0.000 0.635 442 A CB -0.574 18.540 19.000 0.190 0.000 0.810 442 A HN 0.517 nan 8.150 nan 0.000 0.446 443 F N 1.277 120.972 119.950 -0.425 0.000 2.025 443 F HA -0.124 4.403 4.527 -0.000 0.000 0.291 443 F C 1.952 177.581 175.800 -0.286 0.000 1.150 443 F CA 2.001 59.642 58.000 -0.600 0.000 1.166 443 F CB -0.524 38.267 39.000 -0.347 0.000 0.995 443 F HN 0.231 nan 8.300 nan 0.000 0.474 444 N N 1.094 119.820 118.700 0.044 0.000 2.111 444 N HA -0.327 4.413 4.740 -0.000 0.000 0.197 444 N C 1.670 177.096 175.510 -0.141 0.000 1.011 444 N CA 1.618 54.644 53.050 -0.039 0.000 0.880 444 N CB -1.095 37.433 38.487 0.068 0.000 1.031 444 N HN 0.457 nan 8.380 nan 0.000 0.444 445 N N 0.739 119.364 118.700 -0.125 0.000 2.223 445 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 445 N C 1.474 176.890 175.510 -0.158 0.000 1.016 445 N CA 0.728 53.715 53.050 -0.105 0.000 0.863 445 N CB -0.069 38.373 38.487 -0.075 0.000 0.983 445 N HN 0.307 nan 8.380 nan 0.000 0.429 446 L N 0.153 121.205 121.223 -0.285 0.000 2.023 446 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 446 L C 2.416 179.116 176.870 -0.284 0.000 1.073 446 L CA 0.425 55.087 54.840 -0.296 0.000 0.745 446 L CB -0.482 41.322 42.059 -0.426 0.000 0.900 446 L HN 0.120 nan 8.230 nan 0.000 0.435 447 L N -0.658 120.311 121.223 -0.424 0.000 2.189 447 L HA -0.228 4.111 4.340 -0.000 0.000 0.214 447 L C 2.638 179.466 176.870 -0.069 0.000 1.097 447 L CA 1.712 56.366 54.840 -0.310 0.000 0.764 447 L CB -0.413 41.388 42.059 -0.430 0.000 0.900 447 L HN 0.213 nan 8.230 nan 0.000 0.436 448 S N -1.490 114.184 115.700 -0.042 0.000 2.388 448 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 448 S C 1.983 176.593 174.600 0.016 0.000 1.034 448 S CA 0.712 58.948 58.200 0.061 0.000 0.963 448 S CB -0.214 63.017 63.200 0.051 0.000 0.827 448 S HN 0.456 nan 8.310 nan 0.000 0.481 449 L N 1.316 122.519 121.223 -0.034 0.000 2.079 449 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 449 L C 2.954 179.810 176.870 -0.023 0.000 1.081 449 L CA 1.284 56.102 54.840 -0.037 0.000 0.752 449 L CB -0.685 41.338 42.059 -0.060 0.000 0.896 449 L HN 0.431 nan 8.230 nan 0.000 0.433 450 A N -0.820 121.990 122.820 -0.017 0.000 1.858 450 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 450 A C 2.188 179.799 177.584 0.045 0.000 1.190 450 A CA 1.275 53.329 52.037 0.028 0.000 0.617 450 A CB -0.499 18.549 19.000 0.080 0.000 0.827 450 A HN 0.355 nan 8.150 nan 0.000 0.443 451 Q N -0.472 119.375 119.800 0.079 0.000 2.368 451 Q HA -0.185 4.155 4.340 -0.000 0.000 0.210 451 Q C 1.777 177.788 176.000 0.018 0.000 0.982 451 Q CA 1.526 57.377 55.803 0.079 0.000 0.884 451 Q CB -0.265 28.576 28.738 0.172 0.000 0.933 451 Q HN 0.873 nan 8.270 nan 0.000 0.460 452 E N -0.408 119.794 120.200 0.003 0.000 2.072 452 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 452 E C 1.642 178.220 176.600 -0.037 0.000 0.982 452 E CA 0.295 56.682 56.400 -0.021 0.000 0.803 452 E CB 0.209 29.895 29.700 -0.024 0.000 0.755 452 E HN 0.127 nan 8.360 nan 0.000 0.453 453 L N 0.285 121.482 121.223 -0.043 0.000 2.093 453 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 453 L C 2.258 179.082 176.870 -0.077 0.000 1.085 453 L CA 1.033 55.830 54.840 -0.072 0.000 0.755 453 L CB -0.545 41.467 42.059 -0.078 0.000 0.904 453 L HN 0.082 nan 8.230 nan 0.000 0.435 454 V N -1.518 118.365 119.914 -0.050 0.000 2.594 454 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 454 V C 2.327 178.392 176.094 -0.048 0.000 1.069 454 V CA 1.200 63.469 62.300 -0.052 0.000 1.082 454 V CB -0.473 31.323 31.823 -0.045 0.000 0.680 454 V HN 0.254 nan 8.190 nan 0.000 0.469 455 V N -0.258 119.629 119.914 -0.045 0.000 2.346 455 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 455 V C 2.534 178.601 176.094 -0.045 0.000 1.037 455 V CA 1.713 63.988 62.300 -0.042 0.000 1.029 455 V CB -0.632 31.167 31.823 -0.040 0.000 0.663 455 V HN 0.425 nan 8.190 nan 0.000 0.454 456 R N -0.302 120.163 120.500 -0.058 0.000 2.075 456 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 456 R C 2.249 178.503 176.300 -0.076 0.000 1.126 456 R CA 1.121 57.182 56.100 -0.066 0.000 0.963 456 R CB -0.347 29.904 30.300 -0.081 0.000 0.858 456 R HN 0.295 nan 8.270 nan 0.000 0.435 457 L N 0.442 121.601 121.223 -0.107 0.000 2.056 457 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 457 L C 2.412 179.295 176.870 0.022 0.000 1.078 457 L CA 1.599 56.371 54.840 -0.113 0.000 0.749 457 L CB -0.857 41.056 42.059 -0.243 0.000 0.901 457 L HN 0.152 nan 8.230 nan 0.000 0.433 458 R N -0.295 120.210 120.500 0.008 0.000 2.105 458 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 458 R C 2.455 178.761 176.300 0.010 0.000 1.135 458 R CA 1.630 57.740 56.100 0.016 0.000 0.967 458 R CB 0.064 30.356 30.300 -0.014 0.000 0.861 458 R HN 0.239 nan 8.270 nan 0.000 0.442 459 S N 0.355 116.052 115.700 -0.006 0.000 2.357 459 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 459 S C 1.590 176.188 174.600 -0.003 0.000 1.031 459 S CA 0.923 59.120 58.200 -0.006 0.000 0.982 459 S CB -0.091 63.099 63.200 -0.015 0.000 0.853 459 S HN 0.278 nan 8.310 nan 0.000 0.458 460 L N 1.226 122.442 121.223 -0.011 0.000 2.633 460 L HA 0.038 4.378 4.340 -0.000 0.000 0.235 460 L C 0.516 177.353 176.870 -0.054 0.000 1.163 460 L CA 0.466 55.290 54.840 -0.027 0.000 0.859 460 L CB -0.682 41.359 42.059 -0.031 0.000 0.973 460 L HN 0.355 nan 8.230 nan 0.000 0.451 461 Q N -1.118 118.678 119.800 -0.007 0.000 2.487 461 Q HA -0.251 4.089 4.340 -0.000 0.000 0.279 461 Q C 0.009 176.009 176.000 -0.001 0.000 1.228 461 Q CA 0.170 55.963 55.803 -0.016 0.000 0.873 461 Q CB -1.683 27.011 28.738 -0.074 0.000 1.260 461 Q HN 0.340 nan 8.270 nan 0.000 0.471 462 F N 2.631 122.537 119.950 -0.073 0.000 2.593 462 F HA 0.020 4.547 4.527 -0.000 0.000 0.393 462 F C 0.835 176.688 175.800 0.088 0.000 1.037 462 F CA 0.565 58.564 58.000 -0.002 0.000 1.195 462 F CB 0.316 39.340 39.000 0.040 0.000 1.034 462 F HN 0.246 nan 8.300 nan 0.000 0.552 463 D N 3.234 123.518 120.400 -0.193 0.000 2.621 463 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 463 D C 0.804 176.953 176.300 -0.253 0.000 1.122 463 D CA -0.468 53.475 54.000 -0.096 0.000 1.096 463 D CB 0.308 41.193 40.800 0.141 0.000 1.282 463 D HN 0.559 nan 8.370 nan 0.000 0.619 464 Q N -0.505 119.254 119.800 -0.067 0.000 2.050 464 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 464 Q C 1.952 177.841 176.000 -0.184 0.000 0.980 464 Q CA 1.490 57.215 55.803 -0.130 0.000 0.840 464 Q CB 0.038 28.787 28.738 0.019 0.000 0.898 464 Q HN 0.405 nan 8.270 nan 0.000 0.424 465 R N 0.343 120.737 120.500 -0.176 0.000 2.096 465 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 465 R C 2.151 178.275 176.300 -0.294 0.000 1.139 465 R CA 2.041 57.944 56.100 -0.327 0.000 0.952 465 R CB -0.161 29.726 30.300 -0.687 0.000 0.854 465 R HN 0.393 nan 8.270 nan 0.000 0.436 466 E N -0.413 119.669 120.200 -0.197 0.000 2.204 466 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 466 E C 1.500 178.060 176.600 -0.067 0.000 0.989 466 E CA 0.798 57.178 56.400 -0.032 0.000 0.824 466 E CB -0.132 29.656 29.700 0.147 0.000 0.756 466 E HN 0.254 nan 8.360 nan 0.000 0.477 467 F N 1.394 120.996 119.950 -0.581 0.000 2.113 467 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 467 F C 2.069 177.726 175.800 -0.238 0.000 1.103 467 F CA 1.332 58.979 58.000 -0.588 0.000 1.248 467 F CB -0.497 37.711 39.000 -1.320 0.000 0.999 467 F HN -0.065 nan 8.300 nan 0.000 0.475 468 V N -1.689 117.932 119.914 -0.488 0.000 2.427 468 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 468 V C 2.441 178.546 176.094 0.018 0.000 1.051 468 V CA 1.677 63.786 62.300 -0.318 0.000 1.048 468 V CB -1.984 29.786 31.823 -0.088 0.000 0.666 468 V HN 0.483 nan 8.190 nan 0.000 0.456 469 C N 0.307 119.597 119.300 -0.017 0.000 2.429 469 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 469 C C 2.772 177.855 174.990 0.155 0.000 1.262 469 C CA 1.093 60.166 59.018 0.092 0.000 1.733 469 C CB -1.235 26.546 27.740 0.069 0.000 2.010 469 C HN 0.588 nan 8.230 nan 0.000 0.483 470 L N 0.293 121.573 121.223 0.096 0.000 2.217 470 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 470 L C 2.550 179.455 176.870 0.058 0.000 1.107 470 L CA 1.374 56.278 54.840 0.106 0.000 0.783 470 L CB -0.672 41.489 42.059 0.171 0.000 0.919 470 L HN 0.446 nan 8.230 nan 0.000 0.442 471 K N -0.259 120.106 120.400 -0.059 0.000 2.057 471 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 471 K C 2.007 178.670 176.600 0.104 0.000 1.050 471 K CA 1.353 57.563 56.287 -0.128 0.000 0.935 471 K CB -0.094 32.111 32.500 -0.491 0.000 0.715 471 K HN 0.075 nan 8.250 nan 0.000 0.439 472 F N 1.051 121.131 119.950 0.217 0.000 2.259 472 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 472 F C 1.944 177.952 175.800 0.346 0.000 1.088 472 F CA 0.845 59.069 58.000 0.374 0.000 1.358 472 F CB -0.230 38.946 39.000 0.294 0.000 1.040 472 F HN -0.073 nan 8.300 nan 0.000 0.505 473 L N -1.030 120.403 121.223 0.350 0.000 2.056 473 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 473 L C 2.389 179.368 176.870 0.181 0.000 1.078 473 L CA 0.727 55.713 54.840 0.243 0.000 0.749 473 L CB -0.827 41.327 42.059 0.159 0.000 0.901 473 L HN -0.045 nan 8.230 nan 0.000 0.433 474 V N 0.046 120.035 119.914 0.126 0.000 2.261 474 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 474 V C 2.392 178.522 176.094 0.060 0.000 1.047 474 V CA 1.917 64.255 62.300 0.064 0.000 1.015 474 V CB -0.399 31.438 31.823 0.023 0.000 0.642 474 V HN 0.322 nan 8.190 nan 0.000 0.446 475 L N -0.646 120.613 121.223 0.060 0.000 2.017 475 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 475 L C 1.139 177.950 176.870 -0.098 0.000 1.073 475 L CA 1.817 56.620 54.840 -0.061 0.000 0.745 475 L CB -0.533 41.406 42.059 -0.200 0.000 0.894 475 L HN 0.264 nan 8.230 nan 0.000 0.432 476 F N 0.464 120.484 119.950 0.116 0.000 2.606 476 F HA 0.276 4.803 4.527 -0.000 0.000 0.347 476 F C 0.820 176.680 175.800 0.100 0.000 1.207 476 F CA -0.197 57.886 58.000 0.140 0.000 1.306 476 F CB -0.219 38.892 39.000 0.185 0.000 1.657 476 F HN -0.067 nan 8.300 nan 0.000 0.606 477 S N 0.521 116.313 115.700 0.152 0.000 2.452 477 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 477 S C 1.145 175.804 174.600 0.099 0.000 1.171 477 S CA -0.555 57.713 58.200 0.113 0.000 1.064 477 S CB 0.593 63.832 63.200 0.064 0.000 0.967 477 S HN 0.527 nan 8.310 nan 0.000 0.484 478 S N 2.839 118.597 115.700 0.097 0.000 2.660 478 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 478 S C 0.072 174.703 174.600 0.051 0.000 0.963 478 S CA 0.159 58.404 58.200 0.076 0.000 0.932 478 S CB -0.302 62.940 63.200 0.070 0.000 0.775 478 S HN 0.728 nan 8.310 nan 0.000 0.531 479 D N 1.139 121.566 120.400 0.045 0.000 2.491 479 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 479 D C -0.745 175.571 176.300 0.027 0.000 1.183 479 D CA -0.015 54.004 54.000 0.031 0.000 0.827 479 D CB 0.755 41.570 40.800 0.026 0.000 0.989 479 D HN 0.204 nan 8.370 nan 0.000 0.494 480 V N 1.756 121.688 119.914 0.030 0.000 2.435 480 V HA 0.233 4.353 4.120 -0.000 0.000 0.290 480 V C 0.348 176.454 176.094 0.021 0.000 1.030 480 V CA -0.985 61.330 62.300 0.025 0.000 0.881 480 V CB 1.713 33.551 31.823 0.026 0.000 0.983 480 V HN 0.018 nan 8.190 nan 0.000 0.445 481 K N 3.510 123.920 120.400 0.016 0.000 2.107 481 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 481 K C 0.301 176.907 176.600 0.010 0.000 1.012 481 K CA -0.556 55.739 56.287 0.013 0.000 0.920 481 K CB 0.257 32.764 32.500 0.011 0.000 1.033 481 K HN 0.670 nan 8.250 nan 0.000 0.478 482 N N -0.470 118.235 118.700 0.007 0.000 2.741 482 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 482 N C -0.558 174.951 175.510 -0.000 0.000 1.112 482 N CA 0.636 53.688 53.050 0.003 0.000 0.750 482 N CB -1.573 36.916 38.487 0.002 0.000 1.119 482 N HN 0.528 nan 8.380 nan 0.000 0.561 483 L N 1.128 122.352 121.223 0.003 0.000 2.410 483 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 483 L C 1.907 178.775 176.870 -0.003 0.000 1.152 483 L CA 0.222 55.062 54.840 -0.001 0.000 0.855 483 L CB 0.689 42.754 42.059 0.010 0.000 1.129 483 L HN 0.102 nan 8.230 nan 0.000 0.463 484 E N 2.129 122.322 120.200 -0.012 0.000 2.107 484 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 484 E C 0.387 176.983 176.600 -0.007 0.000 0.982 484 E CA 0.765 57.158 56.400 -0.011 0.000 0.809 484 E CB 0.331 30.019 29.700 -0.020 0.000 0.756 484 E HN 0.499 nan 8.360 nan 0.000 0.459 485 N N 0.988 119.685 118.700 -0.004 0.000 2.990 485 N HA 0.010 4.750 4.740 -0.000 0.000 0.288 485 N C 0.629 176.153 175.510 0.023 0.000 1.624 485 N CA -0.076 52.977 53.050 0.006 0.000 0.961 485 N CB 0.423 38.912 38.487 0.004 0.000 1.259 485 N HN 0.054 nan 8.380 nan 0.000 0.489 486 L N 1.544 122.780 121.223 0.020 0.000 2.083 486 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 486 L C 1.941 178.831 176.870 0.032 0.000 1.083 486 L CA 1.909 56.768 54.840 0.031 0.000 0.752 486 L CB -0.234 41.839 42.059 0.023 0.000 0.899 486 L HN 0.447 nan 8.230 nan 0.000 0.433 487 Q N -1.093 118.717 119.800 0.016 0.000 2.061 487 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 487 Q C 2.222 178.221 176.000 -0.002 0.000 0.984 487 Q CA 2.019 57.824 55.803 0.004 0.000 0.846 487 Q CB -0.400 28.334 28.738 -0.006 0.000 0.902 487 Q HN 0.493 nan 8.270 nan 0.000 0.421 488 L N 0.066 121.293 121.223 0.007 0.000 1.989 488 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 488 L C 2.182 179.069 176.870 0.028 0.000 1.071 488 L CA 1.523 56.361 54.840 -0.004 0.000 0.749 488 L CB -0.664 41.416 42.059 0.034 0.000 0.890 488 L HN 0.016 nan 8.230 nan 0.000 0.431 489 V N -0.221 119.771 119.914 0.131 0.000 2.324 489 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 489 V C 2.517 178.701 176.094 0.149 0.000 1.060 489 V CA 2.201 64.655 62.300 0.256 0.000 1.042 489 V CB -0.715 31.245 31.823 0.228 0.000 0.650 489 V HN 0.529 nan 8.190 nan 0.000 0.450 490 E N -0.048 120.194 120.200 0.070 0.000 2.152 490 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 490 E C 2.328 178.922 176.600 -0.010 0.000 0.983 490 E CA 0.974 57.398 56.400 0.040 0.000 0.818 490 E CB -0.374 29.342 29.700 0.027 0.000 0.758 490 E HN 0.663 nan 8.360 nan 0.000 0.467 491 G N 1.020 109.786 108.800 -0.055 0.000 2.404 491 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 491 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 491 G C 1.742 176.524 174.900 -0.197 0.000 1.174 491 G CA 0.533 45.562 45.100 -0.119 0.000 0.780 491 G HN 0.101 nan 8.290 nan 0.000 0.537 492 V N 0.607 120.347 119.914 -0.289 0.000 2.287 492 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 492 V C 2.807 178.772 176.094 -0.215 0.000 1.053 492 V CA 2.418 64.447 62.300 -0.452 0.000 1.027 492 V CB -0.530 30.797 31.823 -0.826 0.000 0.646 492 V HN 0.497 nan 8.190 nan 0.000 0.447 493 Q N -0.469 119.292 119.800 -0.064 0.000 2.061 493 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 493 Q C 2.381 178.401 176.000 0.034 0.000 0.984 493 Q CA 2.190 58.025 55.803 0.052 0.000 0.846 493 Q CB -0.113 28.691 28.738 0.110 0.000 0.902 493 Q HN 0.727 nan 8.270 nan 0.000 0.421 494 E N -0.298 119.902 120.200 0.000 0.000 2.072 494 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 494 E C 2.037 178.629 176.600 -0.013 0.000 0.985 494 E CA 1.068 57.472 56.400 0.006 0.000 0.801 494 E CB 0.088 29.782 29.700 -0.011 0.000 0.750 494 E HN 0.266 nan 8.360 nan 0.000 0.452 495 Q N 0.165 119.924 119.800 -0.069 0.000 2.061 495 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 495 Q C 2.040 178.015 176.000 -0.041 0.000 0.984 495 Q CA 1.743 57.494 55.803 -0.087 0.000 0.846 495 Q CB -0.036 28.588 28.738 -0.190 0.000 0.902 495 Q HN 0.148 nan 8.270 nan 0.000 0.421 496 V N 0.589 120.487 119.914 -0.025 0.000 2.307 496 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 496 V C 1.821 177.974 176.094 0.099 0.000 1.045 496 V CA 2.035 64.352 62.300 0.028 0.000 1.024 496 V CB -0.838 31.020 31.823 0.058 0.000 0.651 496 V HN 0.467 nan 8.190 nan 0.000 0.449 497 N N 0.460 119.240 118.700 0.134 0.000 2.037 497 N HA -0.250 4.490 4.740 -0.000 0.000 0.196 497 N C 1.913 177.520 175.510 0.161 0.000 1.034 497 N CA 1.519 54.715 53.050 0.244 0.000 0.861 497 N CB -0.340 38.287 38.487 0.233 0.000 1.039 497 N HN 0.488 nan 8.380 nan 0.000 0.427 498 A N 0.682 123.534 122.820 0.054 0.000 1.978 498 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 498 A C 2.238 179.817 177.584 -0.008 0.000 1.170 498 A CA 1.744 53.769 52.037 -0.020 0.000 0.636 498 A CB -0.704 18.283 19.000 -0.021 0.000 0.810 498 A HN 0.411 nan 8.150 nan 0.000 0.448 499 A N -0.620 122.223 122.820 0.037 0.000 1.872 499 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 499 A C 2.083 179.741 177.584 0.123 0.000 1.187 499 A CA 1.518 53.590 52.037 0.059 0.000 0.614 499 A CB -0.597 18.425 19.000 0.037 0.000 0.826 499 A HN 0.620 nan 8.150 nan 0.000 0.442 500 L N -0.562 120.763 121.223 0.171 0.000 2.042 500 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 500 L C 2.236 179.273 176.870 0.279 0.000 1.076 500 L CA 1.963 56.983 54.840 0.299 0.000 0.749 500 L CB -0.589 41.713 42.059 0.405 0.000 0.893 500 L HN 0.387 nan 8.230 nan 0.000 0.432 501 L N -0.517 120.691 121.223 -0.025 0.000 2.027 501 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 501 L C 2.231 179.033 176.870 -0.113 0.000 1.074 501 L CA 2.149 56.754 54.840 -0.391 0.000 0.745 501 L CB -1.201 40.345 42.059 -0.855 0.000 0.898 501 L HN 0.406 nan 8.230 nan 0.000 0.433 502 D N -1.464 118.909 120.400 -0.044 0.000 2.092 502 D HA -0.319 4.321 4.640 -0.000 0.000 0.193 502 D C 2.191 178.530 176.300 0.065 0.000 0.994 502 D CA 1.841 55.844 54.000 0.005 0.000 0.828 502 D CB -0.420 40.398 40.800 0.030 0.000 0.963 502 D HN 0.511 nan 8.370 nan 0.000 0.450 503 Y N 1.283 121.603 120.300 0.033 0.000 2.097 503 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 503 Y C 2.588 178.568 175.900 0.134 0.000 1.152 503 Y CA 3.376 61.521 58.100 0.075 0.000 1.136 503 Y CB -0.984 37.533 38.460 0.094 0.000 0.975 503 Y HN 0.146 nan 8.280 nan 0.000 0.498 504 T N -1.635 112.993 114.554 0.123 0.000 2.708 504 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 504 T C 2.003 176.741 174.700 0.064 0.000 1.037 504 T CA 1.995 64.168 62.100 0.121 0.000 1.146 504 T CB -1.567 67.463 68.868 0.271 0.000 0.865 504 T HN 0.394 nan 8.240 nan 0.000 0.435 505 V N -0.150 119.778 119.914 0.024 0.000 2.809 505 V HA -0.025 4.095 4.120 -0.000 0.000 0.256 505 V C 2.436 178.506 176.094 -0.040 0.000 1.080 505 V CA 1.137 63.440 62.300 0.006 0.000 1.102 505 V CB -1.452 30.364 31.823 -0.012 0.000 0.705 505 V HN 0.677 nan 8.190 nan 0.000 0.475 506 C N 1.127 120.375 119.300 -0.087 0.000 2.492 506 C HA 0.092 4.552 4.460 -0.000 0.000 0.279 506 C C 2.588 177.457 174.990 -0.202 0.000 1.335 506 C CA 1.070 60.018 59.018 -0.117 0.000 1.734 506 C CB -1.347 26.334 27.740 -0.097 0.000 2.027 506 C HN 0.698 nan 8.230 nan 0.000 0.496 507 N N -0.862 117.632 118.700 -0.344 0.000 2.405 507 N HA 0.044 4.784 4.740 -0.000 0.000 0.175 507 N C -0.402 174.668 175.510 -0.735 0.000 1.051 507 N CA 0.801 53.507 53.050 -0.573 0.000 0.899 507 N CB 0.287 38.246 38.487 -0.881 0.000 1.000 507 N HN 0.562 nan 8.380 nan 0.000 0.451 508 Y N 0.226 120.434 120.300 -0.153 0.000 2.501 508 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 508 Y C -1.788 174.085 175.900 -0.044 0.000 0.950 508 Y CA -1.489 56.568 58.100 -0.072 0.000 1.120 508 Y CB 1.082 39.518 38.460 -0.039 0.000 1.154 508 Y HN -0.021 nan 8.280 nan 0.000 0.630 509 P HA -0.183 nan 4.420 nan 0.000 0.221 509 P C 0.722 178.045 177.300 0.039 0.000 1.145 509 P CA 1.426 64.539 63.100 0.021 0.000 0.795 509 P CB 0.572 32.262 31.700 -0.017 0.000 0.775 510 Q N -0.645 119.185 119.800 0.050 0.000 2.365 510 Q HA 0.048 4.387 4.340 -0.000 0.000 0.203 510 Q C 0.738 176.777 176.000 0.065 0.000 0.929 510 Q CA 0.416 56.248 55.803 0.048 0.000 0.948 510 Q CB -0.014 28.747 28.738 0.038 0.000 1.043 510 Q HN 0.355 nan 8.270 nan 0.000 0.505 511 Q N 0.293 120.148 119.800 0.091 0.000 2.771 511 Q HA 0.158 4.498 4.340 -0.000 0.000 0.239 511 Q C 0.425 176.468 176.000 0.070 0.000 1.231 511 Q CA 0.037 55.890 55.803 0.083 0.000 1.056 511 Q CB 0.295 29.095 28.738 0.104 0.000 1.284 511 Q HN 0.095 nan 8.270 nan 0.000 0.558 512 T N 1.171 115.757 114.554 0.053 0.000 2.771 512 T HA -0.265 4.084 4.350 -0.000 0.000 0.262 512 T C 0.698 175.435 174.700 0.062 0.000 1.027 512 T CA 2.093 64.222 62.100 0.048 0.000 1.159 512 T CB -0.025 68.864 68.868 0.036 0.000 0.844 512 T HN 0.492 nan 8.240 nan 0.000 0.478 513 E N -0.626 119.614 120.200 0.067 0.000 3.956 513 E HA 0.284 4.634 4.350 -0.000 0.000 0.177 513 E C 0.862 177.519 176.600 0.095 0.000 1.028 513 E CA -0.163 56.292 56.400 0.092 0.000 1.463 513 E CB -0.040 29.705 29.700 0.074 0.000 1.145 513 E HN 0.241 nan 8.360 nan 0.000 0.423 514 K N -0.055 120.401 120.400 0.094 0.000 2.034 514 K HA -0.217 4.102 4.320 -0.000 0.000 0.214 514 K C 1.617 178.285 176.600 0.113 0.000 1.051 514 K CA 2.026 58.356 56.287 0.071 0.000 0.931 514 K CB -0.466 32.062 32.500 0.045 0.000 0.715 514 K HN 0.252 nan 8.250 nan 0.000 0.446 515 F N 1.057 121.034 119.950 0.045 0.000 2.045 515 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 515 F C 2.104 177.928 175.800 0.039 0.000 1.114 515 F CA 2.580 60.615 58.000 0.059 0.000 1.207 515 F CB -1.128 37.909 39.000 0.062 0.000 0.964 515 F HN 0.207 nan 8.300 nan 0.000 0.486 516 G N -0.399 108.440 108.800 0.064 0.000 2.476 516 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 516 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 516 G C 1.498 176.324 174.900 -0.125 0.000 1.164 516 G CA 0.939 46.004 45.100 -0.058 0.000 0.768 516 G HN 0.413 nan 8.290 nan 0.000 0.560 517 Q N 0.104 119.863 119.800 -0.068 0.000 2.050 517 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 517 Q C 2.852 178.775 176.000 -0.128 0.000 0.980 517 Q CA 0.775 56.530 55.803 -0.080 0.000 0.840 517 Q CB -0.550 28.158 28.738 -0.049 0.000 0.898 517 Q HN 0.515 nan 8.270 nan 0.000 0.424 518 L N 0.275 121.415 121.223 -0.139 0.000 2.012 518 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 518 L C 2.491 179.242 176.870 -0.197 0.000 1.073 518 L CA 1.052 55.799 54.840 -0.155 0.000 0.748 518 L CB -0.608 41.413 42.059 -0.064 0.000 0.891 518 L HN 0.217 nan 8.230 nan 0.000 0.431 519 L N -0.556 120.493 121.223 -0.290 0.000 2.083 519 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 519 L C 2.509 179.283 176.870 -0.160 0.000 1.083 519 L CA 1.064 55.751 54.840 -0.256 0.000 0.752 519 L CB -0.443 41.392 42.059 -0.373 0.000 0.899 519 L HN 0.329 nan 8.230 nan 0.000 0.433 520 L N -0.707 120.429 121.223 -0.144 0.000 2.265 520 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 520 L C 2.673 179.484 176.870 -0.099 0.000 1.117 520 L CA 0.618 55.397 54.840 -0.102 0.000 0.782 520 L CB -0.422 41.586 42.059 -0.085 0.000 0.914 520 L HN 0.209 nan 8.230 nan 0.000 0.441 521 R N 0.224 120.650 120.500 -0.124 0.000 2.148 521 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 521 R C 2.116 178.354 176.300 -0.103 0.000 1.103 521 R CA 1.032 57.054 56.100 -0.130 0.000 0.983 521 R CB -0.583 29.600 30.300 -0.194 0.000 0.874 521 R HN 0.284 nan 8.270 nan 0.000 0.451 522 L N 0.241 121.410 121.223 -0.090 0.000 1.989 522 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 522 L C -0.619 176.218 176.870 -0.056 0.000 1.071 522 L CA 1.640 56.443 54.840 -0.062 0.000 0.749 522 L CB -1.357 40.674 42.059 -0.046 0.000 0.890 522 L HN 0.148 nan 8.230 nan 0.000 0.431 523 P HA -0.172 nan 4.420 nan 0.000 0.218 523 P C 1.193 178.462 177.300 -0.051 0.000 1.148 523 P CA 1.289 64.361 63.100 -0.047 0.000 0.822 523 P CB 0.014 31.689 31.700 -0.043 0.000 0.784 524 E N -0.695 119.470 120.200 -0.058 0.000 2.072 524 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 524 E C 2.045 178.609 176.600 -0.061 0.000 0.982 524 E CA 0.823 57.188 56.400 -0.059 0.000 0.803 524 E CB -0.539 29.121 29.700 -0.065 0.000 0.755 524 E HN 0.274 nan 8.360 nan 0.000 0.453 525 I N 0.945 121.477 120.570 -0.064 0.000 2.226 525 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 525 I C 2.731 178.806 176.117 -0.071 0.000 1.100 525 I CA 0.981 62.244 61.300 -0.061 0.000 1.374 525 I CB -0.154 37.815 38.000 -0.051 0.000 1.057 525 I HN 0.002 nan 8.210 nan 0.000 0.413 526 R N 1.251 121.711 120.500 -0.067 0.000 2.081 526 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 526 R C 2.317 178.572 176.300 -0.074 0.000 1.131 526 R CA 1.665 57.720 56.100 -0.074 0.000 0.960 526 R CB -0.297 29.969 30.300 -0.057 0.000 0.856 526 R HN 0.347 nan 8.270 nan 0.000 0.436 527 A N 0.574 123.357 122.820 -0.061 0.000 1.930 527 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 527 A C 2.146 179.693 177.584 -0.061 0.000 1.175 527 A CA 1.426 53.431 52.037 -0.054 0.000 0.627 527 A CB -0.488 18.485 19.000 -0.045 0.000 0.815 527 A HN 0.382 nan 8.150 nan 0.000 0.443 528 I N 0.638 121.167 120.570 -0.068 0.000 2.394 528 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 528 I C 2.832 178.894 176.117 -0.092 0.000 1.136 528 I CA 1.451 62.705 61.300 -0.076 0.000 1.425 528 I CB -0.283 37.672 38.000 -0.075 0.000 1.079 528 I HN 0.513 nan 8.210 nan 0.000 0.425 529 S N 1.060 116.691 115.700 -0.115 0.000 2.383 529 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 529 S C 1.976 176.484 174.600 -0.153 0.000 1.026 529 S CA 0.733 58.831 58.200 -0.171 0.000 0.981 529 S CB -0.295 62.765 63.200 -0.233 0.000 0.818 529 S HN 0.374 nan 8.310 nan 0.000 0.472 530 K N 1.033 121.368 120.400 -0.109 0.000 2.026 530 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 530 K C 2.721 179.308 176.600 -0.022 0.000 1.048 530 K CA 1.723 57.968 56.287 -0.069 0.000 0.929 530 K CB -0.280 32.191 32.500 -0.049 0.000 0.713 530 K HN 0.528 nan 8.250 nan 0.000 0.439 531 Q N 0.069 119.857 119.800 -0.019 0.000 2.084 531 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 531 Q C 2.213 178.255 176.000 0.071 0.000 0.978 531 Q CA 1.417 57.232 55.803 0.021 0.000 0.844 531 Q CB -0.182 28.549 28.738 -0.013 0.000 0.898 531 Q HN 0.346 nan 8.270 nan 0.000 0.426 532 A N 1.113 123.946 122.820 0.021 0.000 2.019 532 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 532 A C 1.760 179.438 177.584 0.158 0.000 1.164 532 A CA 1.378 53.461 52.037 0.078 0.000 0.644 532 A CB -0.284 18.699 19.000 -0.028 0.000 0.805 532 A HN 0.335 nan 8.150 nan 0.000 0.449 533 E N -0.473 119.772 120.200 0.075 0.000 2.112 533 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 533 E C 1.271 178.001 176.600 0.218 0.000 0.979 533 E CA 0.860 57.335 56.400 0.125 0.000 0.814 533 E CB -0.096 29.624 29.700 0.033 0.000 0.762 533 E HN 0.504 nan 8.360 nan 0.000 0.460 534 D N 0.176 120.693 120.400 0.195 0.000 2.097 534 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 534 D C 1.696 178.211 176.300 0.359 0.000 0.984 534 D CA 0.891 55.039 54.000 0.247 0.000 0.826 534 D CB -0.399 40.502 40.800 0.168 0.000 0.973 534 D HN 0.146 nan 8.370 nan 0.000 0.460 535 Y N 1.325 121.759 120.300 0.223 0.000 2.070 535 Y HA -0.237 4.313 4.550 -0.000 0.000 0.280 535 Y C 2.238 178.327 175.900 0.316 0.000 1.148 535 Y CA 1.314 59.579 58.100 0.276 0.000 1.125 535 Y CB -0.736 37.859 38.460 0.226 0.000 0.975 535 Y HN -0.053 nan 8.280 nan 0.000 0.492 536 L N -0.462 120.927 121.223 0.276 0.000 2.042 536 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 536 L C 2.340 179.305 176.870 0.158 0.000 1.076 536 L CA 2.205 57.166 54.840 0.201 0.000 0.749 536 L CB -1.229 41.001 42.059 0.286 0.000 0.893 536 L HN 0.491 nan 8.230 nan 0.000 0.432 537 Y N -1.255 119.118 120.300 0.122 0.000 2.145 537 Y HA -0.346 4.204 4.550 -0.000 0.000 0.286 537 Y C 2.502 178.500 175.900 0.163 0.000 1.145 537 Y CA 2.140 60.322 58.100 0.137 0.000 1.148 537 Y CB -0.754 37.792 38.460 0.143 0.000 0.981 537 Y HN 0.421 nan 8.280 nan 0.000 0.507 538 Y N 1.156 121.446 120.300 -0.017 0.000 2.224 538 Y HA -0.109 4.440 4.550 -0.000 0.000 0.289 538 Y C 1.930 177.708 175.900 -0.202 0.000 1.146 538 Y CA 1.749 59.768 58.100 -0.134 0.000 1.182 538 Y CB -0.443 38.019 38.460 0.003 0.000 0.983 538 Y HN -0.047 nan 8.280 nan 0.000 0.524 539 K N -0.491 119.538 120.400 -0.617 0.000 2.211 539 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 539 K C 1.946 178.359 176.600 -0.312 0.000 1.050 539 K CA 1.597 57.479 56.287 -0.674 0.000 0.945 539 K CB -0.684 31.465 32.500 -0.584 0.000 0.732 539 K HN 0.548 nan 8.250 nan 0.000 0.451 540 H N 0.853 119.761 119.070 -0.269 0.000 2.395 540 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 540 H C 1.695 176.899 175.328 -0.207 0.000 1.070 540 H CA 1.007 56.953 56.048 -0.169 0.000 1.356 540 H CB -0.027 29.666 29.762 -0.115 0.000 1.401 540 H HN -0.172 nan 8.280 nan 0.000 0.524 541 V N 1.359 121.011 119.914 -0.436 0.000 2.568 541 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 541 V C 0.364 176.269 176.094 -0.316 0.000 1.072 541 V CA 1.800 63.854 62.300 -0.410 0.000 1.084 541 V CB -0.513 31.111 31.823 -0.331 0.000 0.676 541 V HN 0.624 nan 8.190 nan 0.000 0.469 542 N N 0.430 118.929 118.700 -0.334 0.000 2.908 542 N HA 0.248 4.988 4.740 -0.000 0.000 0.316 542 N C 1.118 176.503 175.510 -0.208 0.000 1.619 542 N CA 0.473 53.371 53.050 -0.252 0.000 1.045 542 N CB 0.561 38.881 38.487 -0.279 0.000 1.357 542 N HN 0.329 nan 8.380 nan 0.000 0.501 543 G N 0.774 109.459 108.800 -0.192 0.000 2.458 543 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.300 543 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.300 543 G C 0.172 175.039 174.900 -0.055 0.000 0.870 543 G CA 0.734 45.770 45.100 -0.107 0.000 0.987 543 G HN 0.420 nan 8.290 nan 0.000 0.503 544 D N -1.382 118.980 120.400 -0.063 0.000 2.424 544 D HA 0.320 4.960 4.640 -0.000 0.000 0.220 544 D C 0.277 176.684 176.300 0.178 0.000 1.150 544 D CA 0.080 54.080 54.000 -0.000 0.000 0.831 544 D CB 0.686 41.399 40.800 -0.144 0.000 0.981 544 D HN 0.195 nan 8.370 nan 0.000 0.500 545 V N 1.427 121.428 119.914 0.145 0.000 2.462 545 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 545 V C -1.329 174.846 176.094 0.135 0.000 1.020 545 V CA -1.344 61.049 62.300 0.155 0.000 0.857 545 V CB 1.489 33.425 31.823 0.187 0.000 1.013 545 V HN -0.079 nan 8.190 nan 0.000 0.431 546 P HA -0.199 nan 4.420 nan 0.000 0.212 546 P C -0.304 177.131 177.300 0.225 0.000 0.886 546 P CA 1.693 64.869 63.100 0.127 0.000 1.017 546 P CB 0.345 32.103 31.700 0.096 0.000 0.686 547 Y N -0.505 119.831 120.300 0.061 0.000 2.380 547 Y HA 0.296 4.846 4.550 -0.000 0.000 0.320 547 Y C -1.729 174.200 175.900 0.048 0.000 1.272 547 Y CA -0.872 57.267 58.100 0.065 0.000 1.165 547 Y CB 0.602 39.104 38.460 0.069 0.000 1.319 547 Y HN 0.160 nan 8.280 nan 0.000 0.443 548 N N 6.708 125.029 118.700 -0.631 0.000 2.751 548 N HA 0.057 4.797 4.740 -0.000 0.000 0.234 548 N C 0.037 175.230 175.510 -0.528 0.000 1.403 548 N CA -0.338 52.517 53.050 -0.325 0.000 0.747 548 N CB 0.767 39.158 38.487 -0.161 0.000 1.326 548 N HN 0.844 nan 8.380 nan 0.000 0.532 549 N N 1.837 120.190 118.700 -0.578 0.000 2.165 549 N HA -0.278 4.462 4.740 -0.000 0.000 0.200 549 N C 1.204 176.574 175.510 -0.234 0.000 0.991 549 N CA 1.353 54.238 53.050 -0.275 0.000 0.904 549 N CB -0.218 38.387 38.487 0.197 0.000 1.068 549 N HN 0.449 nan 8.380 nan 0.000 0.530 550 L N 0.394 121.505 121.223 -0.187 0.000 1.976 550 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 550 L C 2.872 179.494 176.870 -0.414 0.000 1.071 550 L CA 1.128 55.771 54.840 -0.328 0.000 0.746 550 L CB -0.495 41.276 42.059 -0.481 0.000 0.890 550 L HN 0.220 nan 8.230 nan 0.000 0.432 551 L N -0.532 120.476 121.223 -0.359 0.000 1.971 551 L HA -0.328 4.012 4.340 -0.000 0.000 0.215 551 L C 2.589 179.171 176.870 -0.480 0.000 1.072 551 L CA 1.663 56.257 54.840 -0.409 0.000 0.758 551 L CB -0.235 41.682 42.059 -0.237 0.000 0.889 551 L HN 0.238 nan 8.230 nan 0.000 0.433 552 I N 0.157 120.452 120.570 -0.458 0.000 2.151 552 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 552 I C 2.535 178.450 176.117 -0.337 0.000 1.080 552 I CA 1.654 62.663 61.300 -0.485 0.000 1.339 552 I CB -0.592 37.117 38.000 -0.485 0.000 1.039 552 I HN 0.369 nan 8.210 nan 0.000 0.409 553 E N 0.081 120.117 120.200 -0.273 0.000 2.031 553 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 553 E C 2.255 178.677 176.600 -0.298 0.000 0.994 553 E CA 1.350 57.639 56.400 -0.186 0.000 0.800 553 E CB -0.002 29.589 29.700 -0.182 0.000 0.752 553 E HN 0.236 nan 8.360 nan 0.000 0.447 554 M N 0.334 119.601 119.600 -0.555 0.000 2.117 554 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 554 M C 2.440 178.412 176.300 -0.547 0.000 1.065 554 M CA 0.905 55.703 55.300 -0.837 0.000 1.114 554 M CB -1.037 30.474 32.600 -1.815 0.000 1.361 554 M HN 0.244 nan 8.290 nan 0.000 0.408 555 L N 0.258 121.194 121.223 -0.478 0.000 2.012 555 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 555 L C 2.328 179.098 176.870 -0.167 0.000 1.073 555 L CA 1.904 56.639 54.840 -0.174 0.000 0.748 555 L CB -0.907 40.959 42.059 -0.322 0.000 0.891 555 L HN 0.365 nan 8.230 nan 0.000 0.431 556 H N -1.125 117.946 119.070 0.000 0.000 2.533 556 H HA 0.289 4.845 4.556 -0.000 0.000 0.271 556 H C 1.769 177.099 175.328 0.002 0.000 1.000 556 H CA 0.583 56.649 56.048 0.029 0.000 1.149 556 H CB -0.225 29.565 29.762 0.046 0.000 1.375 556 H HN 0.362 nan 8.280 nan 0.000 0.582 557 A N 1.106 123.959 122.820 0.055 0.000 2.263 557 A HA -0.055 4.265 4.320 -0.000 0.000 0.205 557 A C 1.362 178.980 177.584 0.056 0.000 1.226 557 A CA 0.887 52.946 52.037 0.036 0.000 0.810 557 A CB -0.049 18.950 19.000 -0.002 0.000 0.784 557 A HN 0.176 nan 8.150 nan 0.000 0.486 558 K N -0.626 119.814 120.400 0.066 0.000 3.564 558 K HA 0.070 4.390 4.320 -0.000 0.000 0.157 558 K C -0.917 175.694 176.600 0.019 0.000 1.017 558 K CA 0.143 56.455 56.287 0.043 0.000 0.802 558 K CB -0.383 32.143 32.500 0.044 0.000 0.764 558 K HN 0.779 nan 8.250 nan 0.000 0.460 559 R N -1.453 119.071 120.500 0.040 0.000 3.429 559 R HA 0.467 4.807 4.340 -0.000 0.000 0.277 559 R C -0.636 175.725 176.300 0.102 0.000 0.978 559 R CA -0.292 55.810 56.100 0.004 0.000 0.891 559 R CB -0.591 29.618 30.300 -0.151 0.000 1.299 559 R HN 0.090 nan 8.270 nan 0.000 0.541 560 A N 0.000 122.872 122.820 0.087 0.000 2.254 560 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 560 A CA 0.000 52.125 52.037 0.147 0.000 0.836 560 A CB 0.000 19.187 19.000 0.312 0.000 0.831 560 A HN 0.000 nan 8.150 nan 0.000 0.486