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 3jue_1_B DATA FIRST_RESID 404 DATA SEQUENCE VGHVVAQVQS VDGNAQCCDC REPAPEWASI NLGVTLCIQC SGIHRSLGVH DATA SEQUENCE FSKVRSLTLD SWEPELVKLM CELGNVIINQ IYEARVEAMA VKKPGPSCSR DATA SEQUENCE QEKEAWIHAK YVEKKFLTKL PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXLHPGA LLFRASGHPP SLPTMADALA HGADVNWVNG DATA SEQUENCE GQDNATPLIQ ATAANSLLAC EFLLQNGANV NQADSAGRGP LHHATILGHT DATA SEQUENCE GLACLFLKRG ADLGARDSEG RDPLTIAMET ANADIVTLLR LAKMREAE 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 404 V HA 0.000 nan 4.120 nan 0.000 0.244 404 V C 0.000 176.107 176.094 0.022 0.000 1.182 404 V CA 0.000 62.305 62.300 0.009 0.000 1.235 404 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 405 G N 3.947 112.753 108.800 0.011 0.000 3.455 405 G HA2 0.108 4.069 3.960 0.001 0.000 0.250 405 G HA3 0.108 4.069 3.960 0.001 0.000 0.250 405 G C 0.671 175.572 174.900 0.002 0.000 1.071 405 G CA 0.506 45.598 45.100 -0.013 0.000 1.812 405 G HN 1.030 nan 8.290 nan 0.000 0.643 406 H N -0.150 118.873 119.070 -0.079 0.000 2.389 406 H HA -0.095 4.461 4.556 0.001 0.000 0.299 406 H C 2.211 177.458 175.328 -0.134 0.000 1.081 406 H CA 1.322 57.318 56.048 -0.087 0.000 1.345 406 H CB 0.504 30.227 29.762 -0.064 0.000 1.393 406 H HN 0.299 nan 8.280 nan 0.000 0.520 407 V N 0.384 120.184 119.914 -0.189 0.000 2.261 407 V HA -0.222 3.898 4.120 0.001 0.000 0.246 407 V C 2.705 178.542 176.094 -0.428 0.000 1.047 407 V CA 1.497 63.571 62.300 -0.377 0.000 1.015 407 V CB -0.657 30.883 31.823 -0.471 0.000 0.642 407 V HN 0.286 nan 8.190 nan 0.000 0.446 408 V N 0.065 119.782 119.914 -0.329 0.000 2.343 408 V HA -0.243 3.878 4.120 0.001 0.000 0.247 408 V C 2.602 178.559 176.094 -0.227 0.000 1.051 408 V CA 2.294 64.429 62.300 -0.275 0.000 1.036 408 V CB -0.544 31.158 31.823 -0.201 0.000 0.654 408 V HN 0.524 nan 8.190 nan 0.000 0.451 409 A N -1.013 121.685 122.820 -0.203 0.000 1.865 409 A HA -0.341 3.980 4.320 0.001 0.000 0.217 409 A C 2.218 179.667 177.584 -0.225 0.000 1.191 409 A CA 2.442 54.373 52.037 -0.175 0.000 0.623 409 A CB -0.792 18.130 19.000 -0.130 0.000 0.826 409 A HN 0.697 nan 8.150 nan 0.000 0.444 410 Q N -0.571 119.021 119.800 -0.347 0.000 2.050 410 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 410 Q C 2.006 177.858 176.000 -0.248 0.000 0.980 410 Q CA 2.055 57.656 55.803 -0.337 0.000 0.840 410 Q CB -0.191 28.261 28.738 -0.478 0.000 0.898 410 Q HN 0.405 nan 8.270 nan 0.000 0.424 411 V N 0.760 120.503 119.914 -0.286 0.000 2.358 411 V HA -0.242 3.879 4.120 0.001 0.000 0.246 411 V C 2.150 178.143 176.094 -0.167 0.000 1.047 411 V CA 1.881 64.034 62.300 -0.245 0.000 1.035 411 V CB -0.502 31.104 31.823 -0.362 0.000 0.658 411 V HN 0.418 nan 8.190 nan 0.000 0.452 412 Q N 0.312 120.015 119.800 -0.162 0.000 2.291 412 Q HA -0.115 4.226 4.340 0.001 0.000 0.205 412 Q C 2.103 178.053 176.000 -0.083 0.000 0.970 412 Q CA 1.589 57.328 55.803 -0.106 0.000 0.876 412 Q CB -0.088 28.590 28.738 -0.099 0.000 0.935 412 Q HN 0.790 nan 8.270 nan 0.000 0.455 413 S N -0.958 114.684 115.700 -0.096 0.000 2.575 413 S HA 0.134 4.604 4.470 0.001 0.000 0.215 413 S C 0.643 175.206 174.600 -0.062 0.000 0.966 413 S CA -0.495 57.662 58.200 -0.072 0.000 0.911 413 S CB 0.132 63.289 63.200 -0.071 0.000 0.780 413 S HN -0.058 nan 8.310 nan 0.000 0.514 414 V N 3.354 123.228 119.914 -0.067 0.000 2.763 414 V HA 0.048 4.169 4.120 0.001 0.000 0.306 414 V C 0.682 176.758 176.094 -0.030 0.000 1.059 414 V CA -0.355 61.916 62.300 -0.049 0.000 1.138 414 V CB 0.082 31.875 31.823 -0.050 0.000 0.940 414 V HN 0.420 nan 8.190 nan 0.000 0.489 415 D N 3.788 124.175 120.400 -0.021 0.000 2.819 415 D HA 0.124 4.765 4.640 0.001 0.000 0.236 415 D C 1.219 177.518 176.300 -0.000 0.000 1.181 415 D CA 1.662 55.656 54.000 -0.010 0.000 0.855 415 D CB -0.100 40.696 40.800 -0.007 0.000 1.146 415 D HN 1.026 nan 8.370 nan 0.000 0.540 416 G N 4.100 112.900 108.800 0.000 0.000 2.162 416 G HA2 -0.376 3.585 3.960 0.001 0.000 0.260 416 G HA3 -0.376 3.585 3.960 0.001 0.000 0.260 416 G C 1.211 176.117 174.900 0.011 0.000 0.976 416 G CA 0.428 45.533 45.100 0.010 0.000 0.655 416 G HN 0.574 nan 8.290 nan 0.000 0.533 417 N N 0.301 118.999 118.700 -0.002 0.000 2.467 417 N HA 0.337 5.077 4.740 0.001 0.000 0.184 417 N C 2.058 177.562 175.510 -0.010 0.000 1.106 417 N CA 1.100 54.147 53.050 -0.005 0.000 0.892 417 N CB -0.100 38.371 38.487 -0.026 0.000 0.969 417 N HN 0.700 nan 8.380 nan 0.000 0.454 418 A N -0.418 122.395 122.820 -0.012 0.000 2.259 418 A HA 0.166 4.487 4.320 0.001 0.000 0.208 418 A C 0.136 177.720 177.584 -0.000 0.000 1.201 418 A CA 0.291 52.321 52.037 -0.013 0.000 0.824 418 A CB 0.091 19.080 19.000 -0.019 0.000 0.838 418 A HN 0.103 nan 8.150 nan 0.000 0.485 419 Q N -1.128 118.678 119.800 0.009 0.000 2.323 419 Q HA 0.378 4.718 4.340 0.001 0.000 0.271 419 Q C -0.508 175.511 176.000 0.032 0.000 1.048 419 Q CA -0.392 55.421 55.803 0.016 0.000 0.792 419 Q CB 1.681 30.426 28.738 0.011 0.000 1.280 419 Q HN 0.360 nan 8.270 nan 0.000 0.441 420 C N 1.917 121.241 119.300 0.039 0.000 2.502 420 C HA -0.078 4.382 4.460 0.001 0.000 0.404 420 C C 2.281 177.316 174.990 0.075 0.000 1.409 420 C CA 0.142 59.195 59.018 0.059 0.000 1.648 420 C CB -0.458 27.319 27.740 0.061 0.000 2.571 420 C HN 1.151 nan 8.230 nan 0.000 0.601 421 C N 3.933 123.295 119.300 0.103 0.000 2.413 421 C HA -0.068 4.393 4.460 0.001 0.000 0.276 421 C C 2.048 177.158 174.990 0.199 0.000 1.248 421 C CA 2.015 61.123 59.018 0.151 0.000 1.742 421 C CB -1.209 26.642 27.740 0.185 0.000 2.017 421 C HN 0.969 nan 8.230 nan 0.000 0.481 422 D N -1.158 119.376 120.400 0.223 0.000 2.301 422 D HA 0.049 4.690 4.640 0.001 0.000 0.206 422 D C 1.749 178.109 176.300 0.100 0.000 0.979 422 D CA 1.435 55.608 54.000 0.289 0.000 0.874 422 D CB -0.160 40.892 40.800 0.420 0.000 0.968 422 D HN 0.747 nan 8.370 nan 0.000 0.510 423 C N -1.380 117.945 119.300 0.042 0.000 3.911 423 C HA 0.481 4.942 4.460 0.001 0.000 0.318 423 C C 0.954 175.920 174.990 -0.041 0.000 1.643 423 C CA -0.446 58.546 59.018 -0.044 0.000 1.845 423 C CB 0.040 27.771 27.740 -0.015 0.000 2.981 423 C HN 0.186 nan 8.230 nan 0.000 0.656 424 R N 0.263 120.759 120.500 -0.006 0.000 3.954 424 R HA -0.188 4.153 4.340 0.001 0.000 0.422 424 R C -0.101 176.199 176.300 -0.001 0.000 1.091 424 R CA 1.233 57.329 56.100 -0.007 0.000 1.168 424 R CB -1.978 28.304 30.300 -0.031 0.000 1.752 424 R HN 0.773 nan 8.270 nan 0.000 0.547 425 E N 2.395 122.600 120.200 0.009 0.000 2.652 425 E HA 0.017 4.368 4.350 0.001 0.000 0.255 425 E C -2.210 174.402 176.600 0.021 0.000 0.952 425 E CA -1.050 55.359 56.400 0.016 0.000 0.947 425 E CB 0.536 30.253 29.700 0.030 0.000 0.912 425 E HN 0.010 nan 8.360 nan 0.000 0.489 426 P HA 0.073 nan 4.420 nan 0.000 0.269 426 P C -0.944 176.366 177.300 0.016 0.000 1.209 426 P CA 0.718 63.824 63.100 0.010 0.000 0.776 426 P CB 0.906 32.608 31.700 0.005 0.000 0.876 427 A N 2.367 125.192 122.820 0.008 0.000 2.466 427 A HA -0.125 4.196 4.320 0.001 0.000 0.295 427 A C -1.728 175.868 177.584 0.020 0.000 1.465 427 A CA -0.230 51.808 52.037 0.003 0.000 0.744 427 A CB -2.268 16.730 19.000 -0.003 0.000 1.098 427 A HN 0.454 nan 8.150 nan 0.000 0.402 428 P HA 0.191 nan 4.420 nan 0.000 0.268 428 P C 0.274 177.602 177.300 0.046 0.000 1.204 428 P CA 0.291 63.436 63.100 0.075 0.000 0.768 428 P CB 0.658 32.404 31.700 0.077 0.000 0.842 429 E N 1.117 121.365 120.200 0.081 0.000 2.526 429 E HA 0.089 4.440 4.350 0.001 0.000 0.208 429 E C -0.374 176.046 176.600 -0.300 0.000 0.997 429 E CA 0.054 56.383 56.400 -0.119 0.000 0.961 429 E CB 0.227 29.820 29.700 -0.178 0.000 1.030 429 E HN 0.498 nan 8.360 nan 0.000 0.483 430 W N 0.410 121.724 121.300 0.023 0.000 2.894 430 W HA 0.692 5.353 4.660 0.001 0.000 0.345 430 W C -0.419 176.128 176.519 0.047 0.000 1.152 430 W CA -0.644 56.731 57.345 0.050 0.000 1.089 430 W CB 1.302 30.774 29.460 0.021 0.000 1.454 430 W HN -0.234 nan 8.180 nan 0.000 0.589 431 A N 0.705 123.735 122.820 0.350 0.000 2.594 431 A HA 0.630 4.951 4.320 0.001 0.000 0.295 431 A C -1.504 176.183 177.584 0.172 0.000 1.071 431 A CA -0.637 51.541 52.037 0.235 0.000 0.685 431 A CB 1.593 20.800 19.000 0.345 0.000 1.285 431 A HN 0.381 nan 8.150 nan 0.000 0.405 432 S N 0.687 116.437 115.700 0.083 0.000 2.433 432 S HA 0.491 4.962 4.470 0.001 0.000 0.310 432 S C 0.874 175.543 174.600 0.115 0.000 1.097 432 S CA -0.248 57.985 58.200 0.054 0.000 1.103 432 S CB 0.095 63.273 63.200 -0.036 0.000 0.992 432 S HN 1.182 nan 8.310 nan 0.000 0.469 433 I N 3.274 123.907 120.570 0.106 0.000 3.226 433 I HA 0.136 4.307 4.170 0.001 0.000 0.277 433 I C 1.628 177.824 176.117 0.132 0.000 1.243 433 I CA 0.353 61.732 61.300 0.131 0.000 1.459 433 I CB -0.264 37.761 38.000 0.043 0.000 1.093 433 I HN 0.597 nan 8.210 nan 0.000 0.453 434 N N 2.249 120.996 118.700 0.078 0.000 2.415 434 N HA -0.030 4.711 4.740 0.001 0.000 0.176 434 N C 1.612 177.212 175.510 0.151 0.000 1.042 434 N CA 0.836 53.913 53.050 0.046 0.000 0.902 434 N CB -0.375 38.079 38.487 -0.056 0.000 0.986 434 N HN 0.455 nan 8.380 nan 0.000 0.447 435 L N -0.517 120.794 121.223 0.148 0.000 2.354 435 L HA 0.286 4.626 4.340 0.001 0.000 0.212 435 L C 1.013 178.029 176.870 0.243 0.000 1.091 435 L CA 0.560 55.512 54.840 0.186 0.000 0.828 435 L CB -0.360 41.715 42.059 0.027 0.000 0.973 435 L HN 0.328 nan 8.230 nan 0.000 0.461 436 G N 1.397 110.323 108.800 0.210 0.000 2.248 436 G HA2 -0.181 3.780 3.960 0.001 0.000 0.263 436 G HA3 -0.181 3.780 3.960 0.001 0.000 0.263 436 G C -0.092 174.881 174.900 0.122 0.000 1.082 436 G CA 0.202 45.406 45.100 0.173 0.000 0.863 436 G HN 0.286 nan 8.290 nan 0.000 0.495 437 V N -2.862 117.118 119.914 0.110 0.000 3.040 437 V HA 0.988 5.109 4.120 0.001 0.000 0.312 437 V C 0.275 176.409 176.094 0.068 0.000 1.115 437 V CA -0.136 62.216 62.300 0.088 0.000 0.998 437 V CB 1.989 33.873 31.823 0.102 0.000 1.042 437 V HN 1.236 nan 8.190 nan 0.000 0.433 438 T N 1.467 116.054 114.554 0.056 0.000 2.867 438 T HA 0.823 5.174 4.350 0.001 0.000 0.282 438 T C -0.581 174.153 174.700 0.056 0.000 1.000 438 T CA -0.604 61.527 62.100 0.053 0.000 1.042 438 T CB 1.219 70.104 68.868 0.027 0.000 0.973 438 T HN 0.782 nan 8.240 nan 0.000 0.465 439 L N 1.961 123.232 121.223 0.079 0.000 2.388 439 L HA 0.588 4.929 4.340 0.001 0.000 0.264 439 L C 0.819 177.779 176.870 0.151 0.000 0.998 439 L CA -1.331 53.548 54.840 0.065 0.000 0.817 439 L CB 2.167 44.192 42.059 -0.058 0.000 1.338 439 L HN 1.071 nan 8.230 nan 0.000 0.414 440 C N -0.088 119.277 119.300 0.110 0.000 2.553 440 C HA 0.396 4.857 4.460 0.001 0.000 0.345 440 C C 1.949 176.993 174.990 0.090 0.000 1.369 440 C CA -0.602 58.496 59.018 0.135 0.000 2.447 440 C CB 0.018 27.808 27.740 0.083 0.000 2.358 440 C HN 0.842 nan 8.230 nan 0.000 0.676 441 I N 0.138 120.759 120.570 0.085 0.000 2.179 441 I HA -0.220 3.950 4.170 0.001 0.000 0.242 441 I C 2.891 178.904 176.117 -0.173 0.000 1.088 441 I CA 2.093 63.318 61.300 -0.126 0.000 1.357 441 I CB -0.840 37.166 38.000 0.010 0.000 1.051 441 I HN 0.873 nan 8.210 nan 0.000 0.409 442 Q N 0.490 120.257 119.800 -0.056 0.000 2.050 442 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 442 Q C 2.497 178.486 176.000 -0.018 0.000 0.980 442 Q CA 2.329 58.111 55.803 -0.036 0.000 0.840 442 Q CB -0.089 28.651 28.738 0.003 0.000 0.898 442 Q HN 0.582 nan 8.270 nan 0.000 0.424 443 C N 0.178 119.488 119.300 0.018 0.000 2.440 443 C HA -0.075 4.386 4.460 0.001 0.000 0.278 443 C C 3.118 178.150 174.990 0.070 0.000 1.295 443 C CA 0.955 60.029 59.018 0.092 0.000 1.738 443 C CB -1.093 26.724 27.740 0.128 0.000 1.987 443 C HN 0.765 nan 8.230 nan 0.000 0.492 444 S N 1.405 117.051 115.700 -0.090 0.000 2.383 444 S HA -0.050 4.420 4.470 0.001 0.000 0.227 444 S C 2.055 176.559 174.600 -0.161 0.000 1.026 444 S CA 1.710 59.801 58.200 -0.182 0.000 0.981 444 S CB -1.002 62.007 63.200 -0.318 0.000 0.818 444 S HN 0.566 nan 8.310 nan 0.000 0.472 445 G N 1.972 110.645 108.800 -0.211 0.000 2.469 445 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 445 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 445 G C 1.408 176.286 174.900 -0.037 0.000 1.150 445 G CA 1.164 46.174 45.100 -0.150 0.000 0.763 445 G HN 0.590 nan 8.290 nan 0.000 0.561 446 I N -0.225 120.363 120.570 0.030 0.000 2.202 446 I HA -0.110 4.061 4.170 0.001 0.000 0.242 446 I C 2.476 178.636 176.117 0.071 0.000 1.091 446 I CA 1.055 62.392 61.300 0.062 0.000 1.368 446 I CB -0.347 37.711 38.000 0.097 0.000 1.058 446 I HN 0.108 nan 8.210 nan 0.000 0.410 447 H N 0.743 119.799 119.070 -0.023 0.000 2.426 447 H HA -0.140 4.416 4.556 0.001 0.000 0.298 447 H C 2.224 177.537 175.328 -0.025 0.000 1.107 447 H CA 1.382 57.407 56.048 -0.037 0.000 1.298 447 H CB -0.184 29.541 29.762 -0.062 0.000 1.377 447 H HN 0.203 nan 8.280 nan 0.000 0.519 448 R N -0.593 119.953 120.500 0.076 0.000 2.189 448 R HA -0.001 4.340 4.340 0.001 0.000 0.223 448 R C 2.004 178.319 176.300 0.026 0.000 1.092 448 R CA 1.091 57.209 56.100 0.030 0.000 0.989 448 R CB 0.155 30.442 30.300 -0.022 0.000 0.876 448 R HN 0.151 nan 8.270 nan 0.000 0.457 449 S N 0.668 116.379 115.700 0.019 0.000 2.470 449 S HA 0.108 4.579 4.470 0.001 0.000 0.225 449 S C 1.789 176.403 174.600 0.022 0.000 1.006 449 S CA 0.347 58.555 58.200 0.014 0.000 0.934 449 S CB 0.140 63.342 63.200 0.003 0.000 0.778 449 S HN 0.199 nan 8.310 nan 0.000 0.517 450 L N 0.936 122.167 121.223 0.014 0.000 2.083 450 L HA 0.106 4.447 4.340 0.001 0.000 0.209 450 L C 1.333 178.303 176.870 0.168 0.000 1.083 450 L CA 0.723 55.573 54.840 0.016 0.000 0.752 450 L CB -0.997 41.020 42.059 -0.069 0.000 0.899 450 L HN 0.488 nan 8.230 nan 0.000 0.433 451 G N -1.283 107.606 108.800 0.149 0.000 2.619 451 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 451 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 451 G C 0.142 175.141 174.900 0.164 0.000 1.256 451 G CA -0.417 44.778 45.100 0.159 0.000 0.826 451 G HN 0.023 nan 8.290 nan 0.000 0.619 452 V N -1.891 118.082 119.914 0.098 0.000 2.970 452 V HA -0.037 4.083 4.120 0.001 0.000 0.260 452 V C 2.089 178.189 176.094 0.009 0.000 1.100 452 V CA 2.425 64.755 62.300 0.049 0.000 1.122 452 V CB -0.600 31.233 31.823 0.016 0.000 0.721 452 V HN 0.959 nan 8.190 nan 0.000 0.483 453 H N 0.107 119.117 119.070 -0.100 0.000 2.457 453 H HA -0.045 4.511 4.556 0.001 0.000 0.294 453 H C 1.777 176.852 175.328 -0.422 0.000 1.064 453 H CA 2.129 58.004 56.048 -0.289 0.000 1.330 453 H CB 0.054 29.560 29.762 -0.426 0.000 1.395 453 H HN 0.551 nan 8.280 nan 0.000 0.541 454 F N -0.727 119.300 119.950 0.128 0.000 2.383 454 F HA 0.201 4.728 4.527 0.001 0.000 0.287 454 F C 1.034 176.797 175.800 -0.062 0.000 1.069 454 F CA 0.428 58.452 58.000 0.040 0.000 1.402 454 F CB 0.364 39.355 39.000 -0.015 0.000 1.116 454 F HN -0.082 nan 8.300 nan 0.000 0.549 455 S N -0.328 115.450 115.700 0.131 0.000 2.543 455 S HA 0.432 4.903 4.470 0.001 0.000 0.271 455 S C -1.175 173.468 174.600 0.071 0.000 1.148 455 S CA -0.782 57.468 58.200 0.082 0.000 0.914 455 S CB 0.974 64.271 63.200 0.161 0.000 1.096 455 S HN 0.040 nan 8.310 nan 0.000 0.471 456 K N 3.277 123.704 120.400 0.045 0.000 2.404 456 K HA 0.469 4.790 4.320 0.001 0.000 0.257 456 K C -1.029 175.599 176.600 0.046 0.000 1.026 456 K CA -0.550 55.754 56.287 0.028 0.000 0.951 456 K CB 1.523 34.020 32.500 -0.006 0.000 1.203 456 K HN 0.397 nan 8.250 nan 0.000 0.446 457 V N 4.354 124.308 119.914 0.067 0.000 2.498 457 V HA 0.383 4.504 4.120 0.001 0.000 0.279 457 V C 0.238 176.432 176.094 0.167 0.000 1.048 457 V CA -0.556 61.813 62.300 0.115 0.000 0.967 457 V CB 0.919 32.797 31.823 0.091 0.000 0.988 457 V HN 0.626 nan 8.190 nan 0.000 0.473 458 R N 2.228 122.877 120.500 0.247 0.000 2.771 458 R HA 0.523 4.863 4.340 0.001 0.000 0.274 458 R C -0.543 175.965 176.300 0.347 0.000 0.987 458 R CA -0.674 55.553 56.100 0.211 0.000 0.908 458 R CB 1.993 32.218 30.300 -0.126 0.000 1.213 458 R HN 0.666 nan 8.270 nan 0.000 0.468 459 S N 1.198 116.935 115.700 0.061 0.000 2.513 459 S HA 0.233 4.704 4.470 0.001 0.000 0.276 459 S C 1.384 176.009 174.600 0.043 0.000 1.254 459 S CA -0.575 57.338 58.200 -0.480 0.000 1.053 459 S CB 0.467 63.105 63.200 -0.937 0.000 0.958 459 S HN 0.557 nan 8.310 nan 0.000 0.491 460 L N 3.929 125.085 121.223 -0.112 0.000 2.376 460 L HA 0.011 4.351 4.340 0.001 0.000 0.219 460 L C 2.387 179.160 176.870 -0.161 0.000 1.133 460 L CA 1.295 56.040 54.840 -0.158 0.000 0.816 460 L CB -0.615 41.264 42.059 -0.300 0.000 0.933 460 L HN 0.882 nan 8.230 nan 0.000 0.449 461 T N -4.838 109.602 114.554 -0.191 0.000 2.978 461 T HA 0.177 4.528 4.350 0.001 0.000 0.248 461 T C 1.519 176.173 174.700 -0.078 0.000 1.018 461 T CA -0.052 61.964 62.100 -0.140 0.000 1.026 461 T CB 0.059 68.826 68.868 -0.168 0.000 1.032 461 T HN 0.150 nan 8.240 nan 0.000 0.485 462 L N 0.516 121.672 121.223 -0.111 0.000 2.609 462 L HA 0.416 4.757 4.340 0.001 0.000 0.230 462 L C 0.056 176.928 176.870 0.002 0.000 1.087 462 L CA -0.016 54.790 54.840 -0.057 0.000 0.874 462 L CB 0.165 42.172 42.059 -0.086 0.000 1.114 462 L HN 0.155 nan 8.230 nan 0.000 0.488 463 D N -0.177 120.251 120.400 0.048 0.000 2.277 463 D HA 0.255 4.896 4.640 0.001 0.000 0.250 463 D C -0.190 176.174 176.300 0.106 0.000 1.032 463 D CA -0.076 53.935 54.000 0.019 0.000 0.947 463 D CB 1.777 42.510 40.800 -0.111 0.000 1.159 463 D HN -0.180 nan 8.370 nan 0.000 0.460 464 S N 0.413 116.112 115.700 -0.002 0.000 2.565 464 S HA 0.289 4.760 4.470 0.001 0.000 0.276 464 S C -0.741 173.816 174.600 -0.072 0.000 1.326 464 S CA -0.431 57.805 58.200 0.060 0.000 1.045 464 S CB 0.455 63.662 63.200 0.012 0.000 0.918 464 S HN 0.274 nan 8.310 nan 0.000 0.505 465 W N 1.769 123.064 121.300 -0.008 0.000 2.554 465 W HA 0.344 5.005 4.660 0.001 0.000 0.324 465 W C -0.165 176.356 176.519 0.004 0.000 1.018 465 W CA -0.764 56.579 57.345 -0.003 0.000 1.243 465 W CB 0.565 30.018 29.460 -0.011 0.000 1.345 465 W HN 0.513 nan 8.180 nan 0.000 0.441 466 E N 4.594 124.887 120.200 0.155 0.000 2.414 466 E HA -0.038 4.313 4.350 0.001 0.000 0.263 466 E C -1.360 175.331 176.600 0.151 0.000 1.000 466 E CA -0.766 55.702 56.400 0.114 0.000 0.914 466 E CB 0.778 30.513 29.700 0.058 0.000 0.948 466 E HN 0.126 nan 8.360 nan 0.000 0.444 467 P HA -0.273 nan 4.420 nan 0.000 0.216 467 P C 1.289 178.640 177.300 0.084 0.000 1.154 467 P CA 1.575 64.729 63.100 0.091 0.000 0.865 467 P CB 0.092 31.828 31.700 0.060 0.000 0.789 468 E N -0.181 120.062 120.200 0.072 0.000 2.204 468 E HA -0.180 4.171 4.350 0.001 0.000 0.195 468 E C 1.950 178.609 176.600 0.099 0.000 0.990 468 E CA 1.042 57.480 56.400 0.064 0.000 0.821 468 E CB -1.101 28.624 29.700 0.042 0.000 0.750 468 E HN 0.186 nan 8.360 nan 0.000 0.477 469 L N 1.090 122.401 121.223 0.147 0.000 2.179 469 L HA -0.024 4.317 4.340 0.001 0.000 0.208 469 L C 2.357 179.386 176.870 0.265 0.000 1.096 469 L CA 0.842 55.813 54.840 0.218 0.000 0.779 469 L CB -0.194 42.007 42.059 0.237 0.000 0.922 469 L HN -0.054 nan 8.230 nan 0.000 0.443 470 V N -0.149 119.896 119.914 0.219 0.000 2.295 470 V HA -0.288 3.833 4.120 0.001 0.000 0.246 470 V C 2.520 178.627 176.094 0.022 0.000 1.049 470 V CA 1.916 64.254 62.300 0.064 0.000 1.024 470 V CB -0.662 31.153 31.823 -0.013 0.000 0.648 470 V HN 0.435 nan 8.190 nan 0.000 0.447 471 K N -0.243 120.180 120.400 0.039 0.000 2.103 471 K HA -0.200 4.121 4.320 0.001 0.000 0.207 471 K C 2.110 178.721 176.600 0.018 0.000 1.048 471 K CA 1.477 57.774 56.287 0.016 0.000 0.930 471 K CB -0.427 32.084 32.500 0.019 0.000 0.716 471 K HN 0.305 nan 8.250 nan 0.000 0.444 472 L N 1.124 122.379 121.223 0.054 0.000 2.046 472 L HA -0.153 4.188 4.340 0.001 0.000 0.208 472 L C 2.072 178.960 176.870 0.029 0.000 1.077 472 L CA 1.704 56.574 54.840 0.049 0.000 0.747 472 L CB -0.351 41.780 42.059 0.119 0.000 0.896 472 L HN 0.146 nan 8.230 nan 0.000 0.432 473 M N -1.319 118.319 119.600 0.062 0.000 2.202 473 M HA -0.244 4.237 4.480 0.001 0.000 0.262 473 M C 2.393 178.683 176.300 -0.016 0.000 1.063 473 M CA 1.495 56.817 55.300 0.037 0.000 1.097 473 M CB -1.710 30.903 32.600 0.021 0.000 1.382 473 M HN 0.413 nan 8.290 nan 0.000 0.413 474 C N 0.371 119.652 119.300 -0.032 0.000 2.448 474 C HA -0.043 4.417 4.460 0.001 0.000 0.280 474 C C 2.354 177.318 174.990 -0.042 0.000 1.398 474 C CA 0.440 59.431 59.018 -0.045 0.000 1.774 474 C CB -0.813 26.896 27.740 -0.051 0.000 1.888 474 C HN 0.488 nan 8.230 nan 0.000 0.519 475 E N 0.071 120.242 120.200 -0.049 0.000 2.442 475 E HA 0.107 4.458 4.350 0.001 0.000 0.195 475 E C 1.194 177.743 176.600 -0.085 0.000 1.030 475 E CA 0.533 56.892 56.400 -0.069 0.000 0.869 475 E CB 0.126 29.774 29.700 -0.086 0.000 0.857 475 E HN 0.421 nan 8.360 nan 0.000 0.505 476 L N -0.752 120.428 121.223 -0.072 0.000 2.644 476 L HA 0.538 4.879 4.340 0.001 0.000 0.213 476 L C 0.970 177.837 176.870 -0.006 0.000 1.622 476 L CA 0.896 55.702 54.840 -0.056 0.000 2.969 476 L CB -0.885 41.135 42.059 -0.066 0.000 2.760 476 L HN 0.193 nan 8.230 nan 0.000 0.871 477 G N -0.338 108.478 108.800 0.026 0.000 2.661 477 G HA2 -0.204 3.756 3.960 0.001 0.000 0.685 477 G HA3 -0.204 3.756 3.960 0.001 0.000 0.685 477 G C 0.145 175.085 174.900 0.067 0.000 1.298 477 G CA 0.110 45.232 45.100 0.036 0.000 0.855 477 G HN 0.476 nan 8.290 nan 0.000 0.560 478 N N -0.898 117.841 118.700 0.065 0.000 2.142 478 N HA -0.088 4.653 4.740 0.001 0.000 0.186 478 N C 2.457 178.024 175.510 0.094 0.000 1.023 478 N CA 1.343 54.448 53.050 0.091 0.000 0.852 478 N CB -0.035 38.498 38.487 0.076 0.000 0.998 478 N HN 0.365 nan 8.380 nan 0.000 0.424 479 V N 1.760 121.713 119.914 0.065 0.000 2.287 479 V HA -0.228 3.893 4.120 0.001 0.000 0.248 479 V C 2.134 178.271 176.094 0.073 0.000 1.053 479 V CA 1.539 63.875 62.300 0.060 0.000 1.027 479 V CB -0.415 31.430 31.823 0.036 0.000 0.646 479 V HN 0.289 nan 8.190 nan 0.000 0.447 480 I N -0.601 120.009 120.570 0.067 0.000 2.252 480 I HA -0.193 3.978 4.170 0.001 0.000 0.245 480 I C 2.222 178.414 176.117 0.124 0.000 1.102 480 I CA 1.186 62.529 61.300 0.072 0.000 1.385 480 I CB -0.222 37.802 38.000 0.040 0.000 1.064 480 I HN 0.217 nan 8.210 nan 0.000 0.414 481 I N 0.625 121.294 120.570 0.164 0.000 2.439 481 I HA -0.211 3.960 4.170 0.001 0.000 0.251 481 I C 2.056 178.366 176.117 0.322 0.000 1.139 481 I CA 1.356 62.822 61.300 0.277 0.000 1.438 481 I CB -1.531 36.638 38.000 0.283 0.000 1.085 481 I HN 0.300 nan 8.210 nan 0.000 0.427 482 N N 0.925 119.762 118.700 0.229 0.000 2.244 482 N HA -0.156 4.585 4.740 0.001 0.000 0.183 482 N C 1.789 177.398 175.510 0.166 0.000 1.016 482 N CA 0.763 53.939 53.050 0.211 0.000 0.866 482 N CB -0.224 38.363 38.487 0.167 0.000 0.980 482 N HN 0.472 nan 8.380 nan 0.000 0.430 483 Q N -0.094 119.785 119.800 0.130 0.000 2.297 483 Q HA -0.020 4.321 4.340 0.001 0.000 0.208 483 Q C 1.568 177.624 176.000 0.094 0.000 0.981 483 Q CA 0.853 56.713 55.803 0.095 0.000 0.876 483 Q CB 0.115 28.896 28.738 0.073 0.000 0.921 483 Q HN 0.456 nan 8.270 nan 0.000 0.446 484 I N -2.139 118.502 120.570 0.117 0.000 2.681 484 I HA -0.130 4.041 4.170 0.001 0.000 0.247 484 I C 1.213 177.307 176.117 -0.039 0.000 1.091 484 I CA 0.523 61.846 61.300 0.037 0.000 1.442 484 I CB -0.033 37.980 38.000 0.021 0.000 1.219 484 I HN 0.070 nan 8.210 nan 0.000 0.451 485 Y N 0.969 121.313 120.300 0.073 0.000 2.516 485 Y HA 0.010 4.562 4.550 0.003 0.000 0.291 485 Y C 1.365 177.305 175.900 0.067 0.000 1.131 485 Y CA 0.755 58.866 58.100 0.019 0.000 1.281 485 Y CB 0.171 38.611 38.460 -0.033 0.000 1.013 485 Y HN 0.168 nan 8.280 nan 0.000 0.554 486 E N -0.892 119.438 120.200 0.216 0.000 2.789 486 E HA 0.257 4.608 4.350 0.001 0.000 0.208 486 E C 1.442 178.105 176.600 0.105 0.000 0.988 486 E CA 0.036 56.534 56.400 0.164 0.000 1.092 486 E CB 0.498 30.304 29.700 0.177 0.000 1.066 486 E HN 0.324 nan 8.360 nan 0.000 0.465 487 A N 1.190 124.073 122.820 0.106 0.000 1.940 487 A HA -0.142 4.179 4.320 0.001 0.000 0.219 487 A C 1.919 179.543 177.584 0.067 0.000 1.176 487 A CA 1.151 53.234 52.037 0.077 0.000 0.631 487 A CB -0.060 18.982 19.000 0.068 0.000 0.814 487 A HN 0.101 nan 8.150 nan 0.000 0.446 488 R N -0.743 119.813 120.500 0.092 0.000 2.507 488 R HA 0.258 4.599 4.340 0.001 0.000 0.298 488 R C 1.136 177.467 176.300 0.053 0.000 0.999 488 R CA 0.048 56.199 56.100 0.084 0.000 1.082 488 R CB 0.210 30.577 30.300 0.112 0.000 1.246 488 R HN 0.350 nan 8.270 nan 0.000 0.553 489 V N 1.150 121.046 119.914 -0.029 0.000 2.261 489 V HA -0.281 3.839 4.120 0.001 0.000 0.246 489 V C 2.319 178.388 176.094 -0.040 0.000 1.047 489 V CA 2.148 64.365 62.300 -0.137 0.000 1.015 489 V CB -0.237 31.501 31.823 -0.142 0.000 0.642 489 V HN 0.384 nan 8.190 nan 0.000 0.446 490 E N 0.136 120.329 120.200 -0.013 0.000 2.051 490 E HA -0.208 4.143 4.350 0.001 0.000 0.192 490 E C 2.190 178.796 176.600 0.010 0.000 0.991 490 E CA 1.463 57.861 56.400 -0.002 0.000 0.799 490 E CB -0.343 29.358 29.700 0.002 0.000 0.748 490 E HN 0.543 nan 8.360 nan 0.000 0.449 491 A N 0.406 123.238 122.820 0.020 0.000 1.972 491 A HA -0.146 4.175 4.320 0.001 0.000 0.219 491 A C 2.114 179.719 177.584 0.036 0.000 1.169 491 A CA 1.520 53.574 52.037 0.027 0.000 0.635 491 A CB -0.429 18.590 19.000 0.032 0.000 0.810 491 A HN 0.336 nan 8.150 nan 0.000 0.446 492 M N -1.509 118.120 119.600 0.048 0.000 2.562 492 M HA 0.204 4.685 4.480 0.001 0.000 0.257 492 M C 1.155 177.487 176.300 0.054 0.000 1.099 492 M CA 0.675 56.015 55.300 0.067 0.000 1.099 492 M CB -0.081 32.593 32.600 0.123 0.000 1.427 492 M HN 0.615 nan 8.290 nan 0.000 0.489 493 A N 0.601 123.440 122.820 0.032 0.000 2.822 493 A HA -0.137 4.184 4.320 0.001 0.000 0.287 493 A C 0.156 177.761 177.584 0.034 0.000 1.479 493 A CA 0.585 52.636 52.037 0.024 0.000 0.779 493 A CB -2.126 16.888 19.000 0.023 0.000 1.022 493 A HN 0.371 nan 8.150 nan 0.000 0.532 494 V N -0.269 119.670 119.914 0.042 0.000 2.713 494 V HA 0.611 4.732 4.120 0.001 0.000 0.307 494 V C 0.535 176.657 176.094 0.047 0.000 1.052 494 V CA -0.270 62.082 62.300 0.088 0.000 0.967 494 V CB 1.662 33.582 31.823 0.162 0.000 1.019 494 V HN 0.533 nan 8.190 nan 0.000 0.459 495 K N 5.287 125.708 120.400 0.035 0.000 2.253 495 K HA 0.355 4.676 4.320 0.001 0.000 0.277 495 K C -0.165 176.213 176.600 -0.370 0.000 1.053 495 K CA -0.510 55.710 56.287 -0.112 0.000 0.892 495 K CB 0.688 33.142 32.500 -0.077 0.000 1.102 495 K HN 0.688 nan 8.250 nan 0.000 0.469 496 K N 5.635 125.657 120.400 -0.630 0.000 2.350 496 K HA 0.161 4.481 4.320 0.001 0.000 0.279 496 K C -2.094 174.045 176.600 -0.768 0.000 1.027 496 K CA -1.476 54.065 56.287 -1.243 0.000 0.969 496 K CB 0.557 32.545 32.500 -0.852 0.000 0.954 496 K HN 0.412 nan 8.250 nan 0.000 0.474 497 P HA 0.058 nan 4.420 nan 0.000 0.269 497 P C -0.279 176.850 177.300 -0.284 0.000 1.209 497 P CA -0.297 62.571 63.100 -0.388 0.000 0.776 497 P CB 0.932 32.466 31.700 -0.276 0.000 0.876 498 G N 2.062 110.759 108.800 -0.173 0.000 2.535 498 G HA2 0.366 4.326 3.960 0.001 0.000 0.303 498 G HA3 0.366 4.326 3.960 0.001 0.000 0.303 498 G C -1.858 172.997 174.900 -0.076 0.000 1.237 498 G CA -1.459 43.572 45.100 -0.116 0.000 0.986 498 G HN 0.210 nan 8.290 nan 0.000 0.494 499 P HA -0.025 nan 4.420 nan 0.000 0.218 499 P C 1.741 179.030 177.300 -0.019 0.000 1.148 499 P CA 1.151 64.236 63.100 -0.025 0.000 0.822 499 P CB 0.332 32.022 31.700 -0.017 0.000 0.784 500 S N -1.909 113.776 115.700 -0.025 0.000 2.593 500 S HA 0.035 4.505 4.470 0.001 0.000 0.217 500 S C 0.789 175.378 174.600 -0.019 0.000 0.966 500 S CA -0.073 58.116 58.200 -0.018 0.000 0.914 500 S CB -0.795 62.394 63.200 -0.019 0.000 0.776 500 S HN 0.179 nan 8.310 nan 0.000 0.523 501 C N 3.243 122.527 119.300 -0.027 0.000 2.656 501 C HA 0.412 4.873 4.460 0.001 0.000 0.391 501 C C 1.447 176.433 174.990 -0.005 0.000 1.300 501 C CA -1.108 57.897 59.018 -0.022 0.000 2.302 501 C CB 0.123 27.840 27.740 -0.038 0.000 2.655 501 C HN 0.598 nan 8.230 nan 0.000 0.656 502 S N 2.006 117.707 115.700 0.001 0.000 2.584 502 S HA 0.117 4.587 4.470 0.001 0.000 0.270 502 S C 1.187 175.798 174.600 0.018 0.000 1.346 502 S CA -0.263 57.942 58.200 0.008 0.000 1.018 502 S CB 0.410 63.615 63.200 0.009 0.000 0.899 502 S HN 0.805 nan 8.310 nan 0.000 0.542 503 R N 1.107 121.617 120.500 0.018 0.000 2.096 503 R HA -0.231 4.110 4.340 0.001 0.000 0.240 503 R C 2.594 178.915 176.300 0.036 0.000 1.139 503 R CA 2.268 58.383 56.100 0.025 0.000 0.952 503 R CB -0.605 29.703 30.300 0.015 0.000 0.854 503 R HN 0.986 nan 8.270 nan 0.000 0.436 504 Q N -0.266 119.551 119.800 0.027 0.000 2.167 504 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 504 Q C 1.792 177.824 176.000 0.053 0.000 0.970 504 Q CA 1.781 57.602 55.803 0.030 0.000 0.855 504 Q CB -0.204 28.543 28.738 0.015 0.000 0.911 504 Q HN 0.471 nan 8.270 nan 0.000 0.438 505 E N 1.204 121.437 120.200 0.055 0.000 2.072 505 E HA -0.158 4.192 4.350 0.001 0.000 0.190 505 E C 1.802 178.481 176.600 0.132 0.000 0.982 505 E CA 0.969 57.417 56.400 0.080 0.000 0.803 505 E CB 0.145 29.872 29.700 0.045 0.000 0.755 505 E HN 0.377 nan 8.360 nan 0.000 0.453 506 K N 0.531 120.995 120.400 0.107 0.000 2.097 506 K HA -0.193 4.127 4.320 0.001 0.000 0.206 506 K C 2.230 178.956 176.600 0.209 0.000 1.049 506 K CA 1.389 57.771 56.287 0.157 0.000 0.933 506 K CB -0.129 32.435 32.500 0.106 0.000 0.717 506 K HN 0.218 nan 8.250 nan 0.000 0.442 507 E N 0.759 121.042 120.200 0.139 0.000 2.031 507 E HA -0.196 4.154 4.350 0.001 0.000 0.193 507 E C 2.041 178.720 176.600 0.132 0.000 0.994 507 E CA 1.079 57.546 56.400 0.113 0.000 0.800 507 E CB -0.041 29.692 29.700 0.055 0.000 0.752 507 E HN 0.315 nan 8.360 nan 0.000 0.447 508 A N 1.679 124.577 122.820 0.130 0.000 1.908 508 A HA -0.207 4.114 4.320 0.001 0.000 0.218 508 A C 2.013 179.726 177.584 0.215 0.000 1.181 508 A CA 1.317 53.433 52.037 0.133 0.000 0.627 508 A CB -1.206 17.864 19.000 0.116 0.000 0.818 508 A HN 0.703 nan 8.150 nan 0.000 0.445 509 W N 0.609 121.966 121.300 0.095 0.000 2.355 509 W HA -0.177 4.483 4.660 0.001 0.000 0.309 509 W C 1.818 178.408 176.519 0.118 0.000 1.206 509 W CA 1.829 59.255 57.345 0.134 0.000 1.284 509 W CB -0.301 29.226 29.460 0.111 0.000 1.145 509 W HN 0.342 nan 8.180 nan 0.000 0.502 510 I N -0.331 120.393 120.570 0.257 0.000 2.179 510 I HA -0.388 3.783 4.170 0.001 0.000 0.242 510 I C 2.800 178.915 176.117 -0.004 0.000 1.088 510 I CA 1.764 63.158 61.300 0.157 0.000 1.357 510 I CB -1.128 37.008 38.000 0.226 0.000 1.051 510 I HN 0.051 nan 8.210 nan 0.000 0.409 511 H N 1.389 120.406 119.070 -0.089 0.000 2.319 511 H HA -0.177 4.379 4.556 0.001 0.000 0.299 511 H C 2.231 177.407 175.328 -0.253 0.000 1.092 511 H CA 1.921 57.863 56.048 -0.176 0.000 1.302 511 H CB 0.178 29.855 29.762 -0.141 0.000 1.373 511 H HN 0.346 nan 8.280 nan 0.000 0.497 512 A N 1.144 123.855 122.820 -0.181 0.000 1.883 512 A HA -0.198 4.123 4.320 0.001 0.000 0.217 512 A C 2.525 179.704 177.584 -0.674 0.000 1.186 512 A CA 1.884 53.661 52.037 -0.433 0.000 0.624 512 A CB -0.544 18.180 19.000 -0.461 0.000 0.822 512 A HN 0.447 nan 8.150 nan 0.000 0.444 513 K N -1.881 118.134 120.400 -0.643 0.000 2.001 513 K HA -0.138 4.183 4.320 0.001 0.000 0.208 513 K C 1.709 178.016 176.600 -0.489 0.000 1.048 513 K CA 1.939 57.836 56.287 -0.651 0.000 0.932 513 K CB -0.241 31.775 32.500 -0.808 0.000 0.715 513 K HN 0.628 nan 8.250 nan 0.000 0.437 514 Y N -1.141 119.031 120.300 -0.213 0.000 2.522 514 Y HA 0.028 4.579 4.550 0.002 0.000 0.277 514 Y C 1.888 177.684 175.900 -0.174 0.000 1.104 514 Y CA -0.156 57.866 58.100 -0.129 0.000 1.260 514 Y CB 0.547 38.876 38.460 -0.219 0.000 1.151 514 Y HN -0.159 nan 8.280 nan 0.000 0.539 515 V N -0.110 119.577 119.914 -0.379 0.000 2.403 515 V HA -0.112 4.009 4.120 0.001 0.000 0.239 515 V C 1.645 177.521 176.094 -0.363 0.000 1.041 515 V CA 1.533 63.466 62.300 -0.612 0.000 1.051 515 V CB -0.344 30.755 31.823 -1.206 0.000 0.704 515 V HN 0.246 nan 8.190 nan 0.000 0.472 516 E N 0.238 120.170 120.200 -0.447 0.000 2.208 516 E HA -0.070 4.281 4.350 0.001 0.000 0.193 516 E C 0.248 176.690 176.600 -0.264 0.000 0.988 516 E CA 0.233 56.455 56.400 -0.297 0.000 0.828 516 E CB -0.044 29.480 29.700 -0.292 0.000 0.763 516 E HN 0.468 nan 8.360 nan 0.000 0.478 517 K N 0.120 120.343 120.400 -0.295 0.000 3.096 517 K HA -0.274 4.047 4.320 0.001 0.000 0.266 517 K C 0.747 177.113 176.600 -0.389 0.000 1.043 517 K CA 0.632 56.758 56.287 -0.269 0.000 0.758 517 K CB -1.094 31.308 32.500 -0.163 0.000 1.260 517 K HN 0.095 nan 8.250 nan 0.000 0.481 518 K N 0.366 120.371 120.400 -0.658 0.000 2.283 518 K HA -0.067 4.254 4.320 0.001 0.000 0.202 518 K C 0.852 177.047 176.600 -0.674 0.000 1.048 518 K CA 1.318 57.147 56.287 -0.764 0.000 0.948 518 K CB 0.095 31.956 32.500 -1.065 0.000 0.742 518 K HN 0.375 nan 8.250 nan 0.000 0.458 519 F N 0.322 120.160 119.950 -0.188 0.000 2.661 519 F HA 0.220 4.747 4.527 -0.000 0.000 0.306 519 F C -0.008 175.722 175.800 -0.116 0.000 1.094 519 F CA -1.289 56.626 58.000 -0.141 0.000 1.254 519 F CB 0.329 39.234 39.000 -0.158 0.000 1.040 519 F HN -0.159 nan 8.300 nan 0.000 0.562 520 L N 1.425 122.604 121.223 -0.073 0.000 2.461 520 L HA 0.106 4.447 4.340 0.001 0.000 0.272 520 L C 1.222 178.100 176.870 0.013 0.000 1.197 520 L CA -0.067 54.701 54.840 -0.120 0.000 0.836 520 L CB 0.393 42.245 42.059 -0.344 0.000 1.105 520 L HN 0.207 nan 8.230 nan 0.000 0.477 521 T N -0.357 114.258 114.554 0.102 0.000 2.855 521 T HA 0.053 4.404 4.350 0.001 0.000 0.314 521 T C 1.167 175.981 174.700 0.190 0.000 1.077 521 T CA -0.275 61.903 62.100 0.130 0.000 1.095 521 T CB 0.408 69.339 68.868 0.105 0.000 0.987 521 T HN 0.648 nan 8.240 nan 0.000 0.546 522 K N -0.215 120.236 120.400 0.085 0.000 2.057 522 K HA -0.039 4.282 4.320 0.001 0.000 0.207 522 K C 0.073 176.693 176.600 0.033 0.000 1.049 522 K CA 0.891 57.214 56.287 0.060 0.000 0.931 522 K CB -0.089 32.418 32.500 0.012 0.000 0.714 522 K HN 0.438 nan 8.250 nan 0.000 0.440 523 L N 0.791 121.962 121.223 -0.087 0.000 2.354 523 L HA 0.411 4.752 4.340 0.001 0.000 0.269 523 L C -2.251 174.274 176.870 -0.575 0.000 1.005 523 L CA -2.611 52.059 54.840 -0.283 0.000 0.819 523 L CB 1.634 43.594 42.059 -0.164 0.000 1.311 523 L HN 0.023 nan 8.230 nan 0.000 0.423 570 H N 0.372 119.396 119.070 -0.077 0.000 2.791 570 H HA 0.292 4.848 4.556 0.000 0.000 0.272 570 H C -2.065 173.159 175.328 -0.172 0.000 1.188 570 H CA -1.350 54.641 56.048 -0.095 0.000 1.436 570 H CB 1.763 31.477 29.762 -0.079 0.000 1.467 570 H HN -0.070 nan 8.280 nan 0.000 0.500 571 P HA -0.126 nan 4.420 nan 0.000 0.215 571 P C 1.856 179.019 177.300 -0.228 0.000 1.157 571 P CA 1.333 64.370 63.100 -0.105 0.000 0.863 571 P CB 0.240 31.924 31.700 -0.027 0.000 0.787 572 G N 0.247 108.829 108.800 -0.364 0.000 2.459 572 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 572 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 572 G C 1.703 175.712 174.900 -1.485 0.000 1.183 572 G CA 1.197 45.765 45.100 -0.887 0.000 0.776 572 G HN 0.345 nan 8.290 nan 0.000 0.552 573 A N 0.172 122.087 122.820 -1.508 0.000 1.933 573 A HA 0.066 4.386 4.320 0.001 0.000 0.218 573 A C 2.371 179.688 177.584 -0.446 0.000 1.175 573 A CA 1.719 53.031 52.037 -1.208 0.000 0.628 573 A CB -0.426 18.225 19.000 -0.582 0.000 0.814 573 A HN 0.426 nan 8.150 nan 0.000 0.444 574 L N -0.763 120.288 121.223 -0.286 0.000 2.017 574 L HA -0.122 4.219 4.340 0.001 0.000 0.208 574 L C 2.260 179.081 176.870 -0.080 0.000 1.073 574 L CA 1.993 56.758 54.840 -0.125 0.000 0.745 574 L CB -0.665 41.336 42.059 -0.096 0.000 0.894 574 L HN 0.367 nan 8.230 nan 0.000 0.432 575 L N -0.914 120.245 121.223 -0.106 0.000 1.971 575 L HA -0.277 4.064 4.340 0.001 0.000 0.215 575 L C 2.379 179.270 176.870 0.036 0.000 1.072 575 L CA 2.237 57.067 54.840 -0.016 0.000 0.758 575 L CB -1.180 40.873 42.059 -0.010 0.000 0.889 575 L HN 0.386 nan 8.230 nan 0.000 0.433 576 F N 0.370 120.246 119.950 -0.125 0.000 2.063 576 F HA -0.327 4.200 4.527 0.000 0.000 0.298 576 F C 2.795 178.598 175.800 0.006 0.000 1.109 576 F CA 2.379 60.379 58.000 0.000 0.000 1.212 576 F CB -0.384 38.659 39.000 0.072 0.000 0.973 576 F HN 0.092 nan 8.300 nan 0.000 0.480 577 R N 0.041 120.647 120.500 0.175 0.000 2.083 577 R HA -0.179 4.162 4.340 0.001 0.000 0.237 577 R C 2.315 178.604 176.300 -0.019 0.000 1.137 577 R CA 1.425 57.575 56.100 0.082 0.000 0.951 577 R CB -0.712 29.637 30.300 0.082 0.000 0.851 577 R HN 0.419 nan 8.270 nan 0.000 0.434 578 A N -0.466 122.346 122.820 -0.013 0.000 2.066 578 A HA -0.050 4.271 4.320 0.001 0.000 0.218 578 A C 1.970 179.540 177.584 -0.024 0.000 1.157 578 A CA 1.418 53.447 52.037 -0.015 0.000 0.670 578 A CB -0.068 18.936 19.000 0.007 0.000 0.804 578 A HN 0.346 nan 8.150 nan 0.000 0.453 579 S N -0.225 115.447 115.700 -0.046 0.000 2.489 579 S HA 0.178 4.649 4.470 0.001 0.000 0.228 579 S C 1.238 175.789 174.600 -0.081 0.000 0.995 579 S CA 0.340 58.512 58.200 -0.047 0.000 0.934 579 S CB -0.153 63.007 63.200 -0.066 0.000 0.771 579 S HN 0.726 nan 8.310 nan 0.000 0.522 580 G N 0.184 108.911 108.800 -0.122 0.000 2.580 580 G HA2 0.376 4.337 3.960 0.001 0.000 0.278 580 G HA3 0.376 4.337 3.960 0.001 0.000 0.278 580 G C -0.662 174.238 174.900 -0.000 0.000 1.212 580 G CA -0.602 44.446 45.100 -0.086 0.000 0.939 580 G HN 0.380 nan 8.290 nan 0.000 0.513 581 H N 0.872 119.917 119.070 -0.041 0.000 2.929 581 H HA 0.372 4.929 4.556 0.002 0.000 0.317 581 H C -1.639 173.681 175.328 -0.013 0.000 1.031 581 H CA -0.888 55.148 56.048 -0.020 0.000 1.466 581 H CB 0.655 30.414 29.762 -0.006 0.000 1.482 581 H HN 0.248 nan 8.280 nan 0.000 0.561 582 P HA 0.284 nan 4.420 nan 0.000 0.290 582 P C -2.889 174.302 177.300 -0.182 0.000 1.276 582 P CA -1.903 60.898 63.100 -0.499 0.000 0.808 582 P CB 1.131 32.511 31.700 -0.533 0.000 0.966 583 P HA 0.153 nan 4.420 nan 0.000 0.280 583 P C -0.341 176.922 177.300 -0.061 0.000 1.244 583 P CA -0.224 62.843 63.100 -0.055 0.000 0.784 583 P CB 0.616 32.306 31.700 -0.017 0.000 0.913 584 S N 3.039 118.709 115.700 -0.050 0.000 2.434 584 S HA 0.238 4.709 4.470 0.001 0.000 0.318 584 S C 1.114 175.681 174.600 -0.055 0.000 1.062 584 S CA -0.614 57.555 58.200 -0.052 0.000 1.116 584 S CB -0.629 62.546 63.200 -0.042 0.000 0.977 584 S HN 0.300 nan 8.310 nan 0.000 0.480 585 L N 5.375 126.538 121.223 -0.100 0.000 2.083 585 L HA 0.037 4.377 4.340 0.001 0.000 0.209 585 L C -0.806 175.951 176.870 -0.188 0.000 1.083 585 L CA 1.037 55.755 54.840 -0.203 0.000 0.752 585 L CB -1.132 40.737 42.059 -0.317 0.000 0.899 585 L HN 0.468 nan 8.230 nan 0.000 0.433 586 P HA -0.125 nan 4.420 nan 0.000 0.217 586 P C 1.544 178.849 177.300 0.007 0.000 1.150 586 P CA 1.381 64.455 63.100 -0.043 0.000 0.832 586 P CB -0.074 31.610 31.700 -0.026 0.000 0.787 587 T N -0.942 113.613 114.554 0.002 0.000 2.777 587 T HA -0.098 4.253 4.350 0.001 0.000 0.266 587 T C 1.806 176.543 174.700 0.063 0.000 1.040 587 T CA 1.337 63.449 62.100 0.021 0.000 1.141 587 T CB -0.766 68.102 68.868 -0.000 0.000 0.868 587 T HN 0.076 nan 8.240 nan 0.000 0.444 588 M N 1.161 120.814 119.600 0.088 0.000 2.080 588 M HA -0.100 4.381 4.480 0.001 0.000 0.260 588 M C 2.829 179.322 176.300 0.321 0.000 1.068 588 M CA 1.750 57.171 55.300 0.201 0.000 1.109 588 M CB -0.530 32.247 32.600 0.296 0.000 1.342 588 M HN 0.324 nan 8.290 nan 0.000 0.405 589 A N 0.014 123.030 122.820 0.327 0.000 1.902 589 A HA -0.229 4.091 4.320 0.001 0.000 0.217 589 A C 1.874 179.617 177.584 0.264 0.000 1.181 589 A CA 2.200 54.481 52.037 0.407 0.000 0.623 589 A CB -0.855 18.316 19.000 0.284 0.000 0.818 589 A HN 0.453 nan 8.150 nan 0.000 0.443 590 D N -0.134 120.372 120.400 0.176 0.000 2.097 590 D HA -0.071 4.570 4.640 0.001 0.000 0.195 590 D C 2.158 178.587 176.300 0.215 0.000 0.989 590 D CA 1.645 55.744 54.000 0.165 0.000 0.827 590 D CB -0.293 40.567 40.800 0.100 0.000 0.966 590 D HN 0.328 nan 8.370 nan 0.000 0.456 591 A N 0.278 123.178 122.820 0.134 0.000 1.877 591 A HA -0.115 4.206 4.320 0.001 0.000 0.216 591 A C 2.574 180.228 177.584 0.116 0.000 1.186 591 A CA 1.170 53.263 52.037 0.094 0.000 0.620 591 A CB -0.894 18.125 19.000 0.032 0.000 0.822 591 A HN 0.341 nan 8.150 nan 0.000 0.443 592 L N -0.689 120.611 121.223 0.128 0.000 2.042 592 L HA -0.214 4.127 4.340 0.001 0.000 0.210 592 L C 3.069 180.003 176.870 0.106 0.000 1.076 592 L CA 1.145 56.049 54.840 0.106 0.000 0.749 592 L CB -0.462 41.658 42.059 0.102 0.000 0.893 592 L HN 0.435 nan 8.230 nan 0.000 0.432 593 A N -1.286 121.587 122.820 0.089 0.000 1.933 593 A HA -0.201 4.120 4.320 0.001 0.000 0.218 593 A C 1.848 179.299 177.584 -0.223 0.000 1.175 593 A CA 1.251 53.226 52.037 -0.103 0.000 0.628 593 A CB -0.693 18.004 19.000 -0.504 0.000 0.814 593 A HN 0.474 nan 8.150 nan 0.000 0.444 594 H N -1.056 117.980 119.070 -0.058 0.000 2.555 594 H HA 0.251 4.808 4.556 0.003 0.000 0.283 594 H C 1.458 176.773 175.328 -0.021 0.000 1.037 594 H CA 0.532 56.549 56.048 -0.053 0.000 1.169 594 H CB -0.194 29.530 29.762 -0.062 0.000 1.375 594 H HN 0.651 nan 8.280 nan 0.000 0.582 595 G N 0.849 109.691 108.800 0.070 0.000 2.132 595 G HA2 -0.271 3.690 3.960 0.001 0.000 0.234 595 G HA3 -0.271 3.690 3.960 0.001 0.000 0.234 595 G C 0.568 175.507 174.900 0.065 0.000 0.989 595 G CA 0.083 45.222 45.100 0.064 0.000 0.676 595 G HN 0.657 nan 8.290 nan 0.000 0.522 596 A N 0.181 123.035 122.820 0.057 0.000 2.567 596 A HA 0.401 4.722 4.320 0.001 0.000 0.240 596 A C 0.659 178.284 177.584 0.068 0.000 1.053 596 A CA 0.929 52.987 52.037 0.034 0.000 0.755 596 A CB 0.256 19.259 19.000 0.005 0.000 0.978 596 A HN 0.650 nan 8.150 nan 0.000 0.507 597 D N 2.433 122.906 120.400 0.123 0.000 2.371 597 D HA 0.065 4.706 4.640 0.001 0.000 0.256 597 D C 0.972 177.363 176.300 0.151 0.000 1.193 597 D CA 0.107 54.198 54.000 0.152 0.000 0.881 597 D CB 1.247 42.185 40.800 0.230 0.000 1.143 597 D HN 0.200 nan 8.370 nan 0.000 0.473 598 V N 4.069 124.030 119.914 0.078 0.000 2.913 598 V HA -0.115 4.006 4.120 0.001 0.000 0.260 598 V C 0.738 176.888 176.094 0.093 0.000 1.098 598 V CA 1.471 63.802 62.300 0.051 0.000 1.121 598 V CB -0.541 31.261 31.823 -0.035 0.000 0.714 598 V HN 0.539 nan 8.190 nan 0.000 0.487 599 N N -0.967 117.802 118.700 0.114 0.000 2.389 599 N HA 0.127 4.868 4.740 0.001 0.000 0.260 599 N C -0.536 175.073 175.510 0.165 0.000 1.191 599 N CA -0.481 52.635 53.050 0.110 0.000 0.885 599 N CB 0.176 38.692 38.487 0.047 0.000 1.162 599 N HN 0.609 nan 8.380 nan 0.000 0.512 600 W N 1.684 123.011 121.300 0.045 0.000 2.257 600 W HA 0.080 4.742 4.660 0.002 0.000 0.337 600 W C -0.411 176.127 176.519 0.032 0.000 1.321 600 W CA 0.137 57.507 57.345 0.040 0.000 1.267 600 W CB 0.496 29.995 29.460 0.066 0.000 1.187 600 W HN -0.248 nan 8.180 nan 0.000 0.565 601 V N 7.666 127.216 119.914 -0.606 0.000 2.370 601 V HA 0.026 4.147 4.120 0.001 0.000 0.283 601 V C 0.250 175.687 176.094 -1.095 0.000 1.023 601 V CA -1.033 60.927 62.300 -0.566 0.000 0.857 601 V CB 1.174 32.772 31.823 -0.376 0.000 0.985 601 V HN 0.485 nan 8.190 nan 0.000 0.443 602 N N 4.538 122.751 118.700 -0.811 0.000 2.819 602 N HA 0.119 4.859 4.740 0.001 0.000 0.284 602 N C 0.463 175.661 175.510 -0.520 0.000 1.196 602 N CA 0.200 52.723 53.050 -0.879 0.000 1.114 602 N CB 0.604 38.643 38.487 -0.748 0.000 1.437 602 N HN 0.830 nan 8.380 nan 0.000 0.518 603 G N -0.028 108.445 108.800 -0.545 0.000 2.634 603 G HA2 0.411 4.372 3.960 0.001 0.000 0.255 603 G HA3 0.411 4.372 3.960 0.001 0.000 0.255 603 G C 1.048 175.819 174.900 -0.215 0.000 1.205 603 G CA -0.017 44.889 45.100 -0.323 0.000 0.884 603 G HN 0.639 nan 8.290 nan 0.000 0.549 604 G N -1.018 107.693 108.800 -0.147 0.000 2.530 604 G HA2 -0.332 3.629 3.960 0.001 0.000 0.247 604 G HA3 -0.332 3.629 3.960 0.001 0.000 0.247 604 G C 1.156 176.005 174.900 -0.086 0.000 1.067 604 G CA 1.349 46.389 45.100 -0.100 0.000 0.650 604 G HN 0.698 nan 8.290 nan 0.000 0.531 605 Q N 0.273 120.008 119.800 -0.109 0.000 2.480 605 Q HA 0.193 4.534 4.340 0.001 0.000 0.580 605 Q C 1.827 177.793 176.000 -0.057 0.000 1.058 605 Q CA 1.261 57.016 55.803 -0.079 0.000 0.593 605 Q CB -0.329 28.347 28.738 -0.103 0.000 4.374 605 Q HN 0.635 nan 8.270 nan 0.000 0.282 606 D N -1.556 118.818 120.400 -0.042 0.000 2.398 606 D HA 0.043 4.684 4.640 0.001 0.000 0.210 606 D C -0.417 175.873 176.300 -0.017 0.000 1.094 606 D CA -0.043 53.953 54.000 -0.006 0.000 0.839 606 D CB -0.445 40.384 40.800 0.048 0.000 0.963 606 D HN 0.556 nan 8.370 nan 0.000 0.506 607 N N -0.348 118.305 118.700 -0.078 0.000 2.741 607 N HA -0.182 4.558 4.740 0.001 0.000 0.250 607 N C -0.061 175.431 175.510 -0.031 0.000 1.115 607 N CA 0.213 53.203 53.050 -0.100 0.000 0.724 607 N CB -0.989 37.449 38.487 -0.082 0.000 1.090 607 N HN 0.442 nan 8.380 nan 0.000 0.558 608 A N 0.594 123.439 122.820 0.042 0.000 2.366 608 A HA 0.505 4.826 4.320 0.001 0.000 0.249 608 A C 0.962 178.721 177.584 0.293 0.000 1.084 608 A CA 0.657 52.801 52.037 0.180 0.000 0.794 608 A CB 0.433 19.626 19.000 0.321 0.000 1.034 608 A HN 0.323 nan 8.150 nan 0.000 0.491 609 T N -1.461 113.262 114.554 0.281 0.000 2.949 609 T HA 0.599 4.950 4.350 0.001 0.000 0.287 609 T C -2.285 172.608 174.700 0.321 0.000 1.034 609 T CA -1.731 60.558 62.100 0.316 0.000 1.018 609 T CB 1.372 70.321 68.868 0.136 0.000 1.135 609 T HN 0.240 nan 8.240 nan 0.000 0.532 610 P HA -0.073 nan 4.420 nan 0.000 0.216 610 P C 1.631 178.936 177.300 0.010 0.000 1.153 610 P CA 0.434 63.597 63.100 0.105 0.000 0.858 610 P CB -0.020 31.770 31.700 0.150 0.000 0.789 611 L N -0.924 120.319 121.223 0.033 0.000 2.056 611 L HA -0.085 4.256 4.340 0.001 0.000 0.207 611 L C 2.202 179.060 176.870 -0.020 0.000 1.078 611 L CA 1.626 56.471 54.840 0.008 0.000 0.749 611 L CB -1.195 40.840 42.059 -0.041 0.000 0.901 611 L HN -0.135 nan 8.230 nan 0.000 0.433 612 I N -0.764 119.765 120.570 -0.069 0.000 2.264 612 I HA -0.323 3.848 4.170 0.001 0.000 0.248 612 I C 2.512 178.541 176.117 -0.146 0.000 1.111 612 I CA 1.346 62.543 61.300 -0.171 0.000 1.382 612 I CB -0.171 37.664 38.000 -0.274 0.000 1.060 612 I HN 0.406 nan 8.210 nan 0.000 0.418 613 Q N 0.904 120.612 119.800 -0.154 0.000 2.124 613 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 613 Q C 2.127 178.061 176.000 -0.110 0.000 0.977 613 Q CA 2.073 57.730 55.803 -0.243 0.000 0.850 613 Q CB -0.185 28.187 28.738 -0.610 0.000 0.901 613 Q HN 0.515 nan 8.270 nan 0.000 0.429 614 A N -1.037 121.759 122.820 -0.039 0.000 1.970 614 A HA -0.081 4.240 4.320 0.001 0.000 0.216 614 A C 2.186 179.820 177.584 0.084 0.000 1.170 614 A CA 1.535 53.591 52.037 0.032 0.000 0.645 614 A CB -0.708 18.335 19.000 0.073 0.000 0.816 614 A HN 0.460 nan 8.150 nan 0.000 0.447 615 T N 0.636 115.273 114.554 0.138 0.000 2.674 615 T HA -0.076 4.275 4.350 0.001 0.000 0.265 615 T C 2.255 177.079 174.700 0.207 0.000 1.039 615 T CA 1.668 63.904 62.100 0.226 0.000 1.150 615 T CB -0.523 68.531 68.868 0.310 0.000 0.864 615 T HN 0.582 nan 8.240 nan 0.000 0.427 616 A N 1.509 124.404 122.820 0.126 0.000 1.940 616 A HA 0.084 4.405 4.320 0.001 0.000 0.219 616 A C 2.523 180.183 177.584 0.126 0.000 1.176 616 A CA 1.840 53.958 52.037 0.134 0.000 0.631 616 A CB -0.976 18.059 19.000 0.058 0.000 0.814 616 A HN 0.536 nan 8.150 nan 0.000 0.446 617 A N -1.232 121.633 122.820 0.074 0.000 2.206 617 A HA 0.121 4.441 4.320 0.001 0.000 0.211 617 A C 1.052 178.634 177.584 -0.004 0.000 1.158 617 A CA 1.008 53.084 52.037 0.065 0.000 0.761 617 A CB -0.542 18.511 19.000 0.087 0.000 0.801 617 A HN 0.758 nan 8.150 nan 0.000 0.473 618 N N -0.770 117.878 118.700 -0.088 0.000 2.738 618 N HA -0.170 4.571 4.740 0.001 0.000 0.249 618 N C -0.316 175.090 175.510 -0.173 0.000 1.047 618 N CA 1.015 53.842 53.050 -0.372 0.000 0.707 618 N CB -1.602 36.519 38.487 -0.609 0.000 0.937 618 N HN 0.392 nan 8.380 nan 0.000 0.545 619 S N 0.324 115.985 115.700 -0.064 0.000 2.601 619 S HA 0.387 4.858 4.470 0.001 0.000 0.312 619 S C 1.217 175.813 174.600 -0.008 0.000 1.107 619 S CA -0.790 57.398 58.200 -0.020 0.000 1.129 619 S CB 0.507 63.719 63.200 0.020 0.000 0.982 619 S HN 0.375 nan 8.310 nan 0.000 0.469 620 L N 4.144 125.346 121.223 -0.034 0.000 2.131 620 L HA -0.079 4.262 4.340 0.001 0.000 0.210 620 L C 1.468 178.354 176.870 0.026 0.000 1.092 620 L CA 1.048 55.872 54.840 -0.027 0.000 0.759 620 L CB -0.162 41.870 42.059 -0.046 0.000 0.903 620 L HN 0.619 nan 8.230 nan 0.000 0.435 621 L N -0.469 120.773 121.223 0.031 0.000 2.027 621 L HA -0.151 4.190 4.340 0.001 0.000 0.206 621 L C 2.742 179.676 176.870 0.107 0.000 1.074 621 L CA 2.047 56.919 54.840 0.055 0.000 0.745 621 L CB -1.248 40.822 42.059 0.018 0.000 0.898 621 L HN 0.188 nan 8.230 nan 0.000 0.433 622 A N -1.517 121.360 122.820 0.096 0.000 1.873 622 A HA -0.210 4.111 4.320 0.001 0.000 0.215 622 A C 2.470 180.165 177.584 0.185 0.000 1.186 622 A CA 1.748 53.874 52.037 0.148 0.000 0.616 622 A CB -1.309 17.747 19.000 0.094 0.000 0.823 622 A HN 0.528 nan 8.150 nan 0.000 0.442 623 C N -0.892 118.502 119.300 0.157 0.000 2.413 623 C HA -0.089 4.372 4.460 0.001 0.000 0.276 623 C C 2.727 177.832 174.990 0.193 0.000 1.236 623 C CA 1.484 60.626 59.018 0.208 0.000 1.735 623 C CB -1.029 26.869 27.740 0.264 0.000 2.031 623 C HN 0.776 nan 8.230 nan 0.000 0.474 624 E N 0.564 120.861 120.200 0.163 0.000 2.077 624 E HA -0.186 4.165 4.350 0.001 0.000 0.193 624 E C 1.813 178.523 176.600 0.183 0.000 0.989 624 E CA 1.263 57.753 56.400 0.150 0.000 0.800 624 E CB -0.598 29.177 29.700 0.125 0.000 0.746 624 E HN 0.556 nan 8.360 nan 0.000 0.452 625 F N 0.670 120.653 119.950 0.056 0.000 2.095 625 F HA -0.125 4.403 4.527 0.001 0.000 0.298 625 F C 1.874 177.701 175.800 0.046 0.000 1.104 625 F CA 1.479 59.510 58.000 0.051 0.000 1.232 625 F CB -0.394 38.636 39.000 0.050 0.000 0.987 625 F HN 0.063 nan 8.300 nan 0.000 0.475 626 L N -0.602 120.617 121.223 -0.006 0.000 2.093 626 L HA -0.231 4.110 4.340 0.001 0.000 0.208 626 L C 2.491 179.306 176.870 -0.092 0.000 1.085 626 L CA 0.994 55.775 54.840 -0.098 0.000 0.755 626 L CB -0.720 41.352 42.059 0.021 0.000 0.904 626 L HN 0.194 nan 8.230 nan 0.000 0.435 627 L N -0.935 120.281 121.223 -0.012 0.000 2.056 627 L HA -0.195 4.146 4.340 0.001 0.000 0.207 627 L C 2.789 179.628 176.870 -0.053 0.000 1.078 627 L CA 0.916 55.753 54.840 -0.006 0.000 0.749 627 L CB -0.490 41.610 42.059 0.069 0.000 0.901 627 L HN 0.315 nan 8.230 nan 0.000 0.433 628 Q N -0.162 119.600 119.800 -0.064 0.000 2.226 628 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 628 Q C 1.266 177.169 176.000 -0.163 0.000 0.975 628 Q CA 1.039 56.790 55.803 -0.085 0.000 0.866 628 Q CB -0.328 28.389 28.738 -0.035 0.000 0.915 628 Q HN 0.530 nan 8.270 nan 0.000 0.440 629 N N -0.641 117.907 118.700 -0.253 0.000 2.276 629 N HA 0.100 4.840 4.740 0.001 0.000 0.212 629 N C 0.434 175.807 175.510 -0.228 0.000 1.127 629 N CA 0.722 53.599 53.050 -0.289 0.000 0.834 629 N CB 1.125 39.354 38.487 -0.431 0.000 1.014 629 N HN 0.355 nan 8.380 nan 0.000 0.491 630 G N 0.242 108.940 108.800 -0.170 0.000 2.159 630 G HA2 -0.251 3.710 3.960 0.001 0.000 0.227 630 G HA3 -0.251 3.710 3.960 0.001 0.000 0.227 630 G C 0.288 175.132 174.900 -0.094 0.000 0.986 630 G CA -0.033 44.982 45.100 -0.141 0.000 0.651 630 G HN 0.529 nan 8.290 nan 0.000 0.523 631 A N 0.192 122.965 122.820 -0.079 0.000 2.546 631 A HA 0.438 4.759 4.320 0.001 0.000 0.243 631 A C 0.741 178.295 177.584 -0.049 0.000 1.063 631 A CA 0.650 52.657 52.037 -0.049 0.000 0.757 631 A CB 0.183 19.162 19.000 -0.036 0.000 0.991 631 A HN 0.849 nan 8.150 nan 0.000 0.503 632 N N 2.821 121.495 118.700 -0.043 0.000 2.420 632 N HA 0.016 4.757 4.740 0.001 0.000 0.262 632 N C 0.761 176.227 175.510 -0.074 0.000 1.144 632 N CA 0.140 53.162 53.050 -0.046 0.000 0.952 632 N CB 1.225 39.694 38.487 -0.031 0.000 1.081 632 N HN 0.378 nan 8.380 nan 0.000 0.480 633 V N 4.083 123.947 119.914 -0.084 0.000 2.913 633 V HA -0.093 4.027 4.120 0.001 0.000 0.260 633 V C 0.972 176.974 176.094 -0.153 0.000 1.098 633 V CA 1.683 63.890 62.300 -0.155 0.000 1.121 633 V CB -0.501 31.262 31.823 -0.099 0.000 0.714 633 V HN 0.699 nan 8.190 nan 0.000 0.487 634 N N -0.689 117.965 118.700 -0.076 0.000 2.236 634 N HA 0.112 4.853 4.740 0.001 0.000 0.196 634 N C 0.557 176.057 175.510 -0.017 0.000 1.114 634 N CA -0.174 52.853 53.050 -0.038 0.000 0.859 634 N CB 0.288 38.767 38.487 -0.014 0.000 0.982 634 N HN 0.523 nan 8.380 nan 0.000 0.493 635 Q N 1.691 121.472 119.800 -0.032 0.000 2.286 635 Q HA 0.365 4.706 4.340 0.001 0.000 0.267 635 Q C -0.750 175.254 176.000 0.005 0.000 1.028 635 Q CA -0.417 55.378 55.803 -0.013 0.000 0.901 635 Q CB 0.670 29.398 28.738 -0.017 0.000 1.183 635 Q HN 0.212 nan 8.270 nan 0.000 0.392 636 A N 3.967 126.798 122.820 0.018 0.000 2.282 636 A HA 0.402 4.723 4.320 0.001 0.000 0.319 636 A C -0.507 177.098 177.584 0.035 0.000 1.121 636 A CA -0.709 51.352 52.037 0.042 0.000 0.836 636 A CB 0.710 19.722 19.000 0.021 0.000 1.146 636 A HN 0.946 nan 8.150 nan 0.000 0.494 637 D N 0.296 120.740 120.400 0.074 0.000 2.376 637 D HA 0.161 4.802 4.640 0.001 0.000 0.268 637 D C 1.064 177.374 176.300 0.016 0.000 1.252 637 D CA 0.343 54.378 54.000 0.059 0.000 1.041 637 D CB -0.258 40.622 40.800 0.133 0.000 1.109 637 D HN 0.185 nan 8.370 nan 0.000 0.552 638 S N -1.373 114.331 115.700 0.006 0.000 2.399 638 S HA -0.075 4.396 4.470 0.001 0.000 0.231 638 S C 1.711 176.297 174.600 -0.023 0.000 1.022 638 S CA 1.096 59.286 58.200 -0.016 0.000 0.983 638 S CB -0.544 62.646 63.200 -0.018 0.000 0.803 638 S HN 0.629 nan 8.310 nan 0.000 0.480 639 A N 0.049 122.856 122.820 -0.021 0.000 2.278 639 A HA 0.517 4.838 4.320 0.001 0.000 0.212 639 A C 1.487 179.014 177.584 -0.095 0.000 1.213 639 A CA 0.612 52.618 52.037 -0.052 0.000 0.840 639 A CB -0.749 18.221 19.000 -0.051 0.000 0.866 639 A HN 0.791 nan 8.150 nan 0.000 0.489 640 G N -0.316 108.436 108.800 -0.081 0.000 2.153 640 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 640 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 640 G C 0.182 174.946 174.900 -0.227 0.000 0.994 640 G CA 0.275 45.305 45.100 -0.117 0.000 0.698 640 G HN 0.617 nan 8.290 nan 0.000 0.521 641 R N 0.640 121.035 120.500 -0.176 0.000 2.204 641 R HA 0.508 4.849 4.340 0.001 0.000 0.341 641 R C 1.134 177.524 176.300 0.150 0.000 1.035 641 R CA 0.188 56.158 56.100 -0.216 0.000 0.887 641 R CB 1.045 31.157 30.300 -0.313 0.000 1.114 641 R HN 0.266 nan 8.270 nan 0.000 0.473 642 G N 2.972 111.942 108.800 0.284 0.000 2.588 642 G HA2 0.144 4.104 3.960 0.001 0.000 0.281 642 G HA3 0.144 4.104 3.960 0.001 0.000 0.281 642 G C -1.678 173.398 174.900 0.294 0.000 1.236 642 G CA -1.306 43.943 45.100 0.248 0.000 0.969 642 G HN 0.274 nan 8.290 nan 0.000 0.504 643 P HA -0.116 nan 4.420 nan 0.000 0.216 643 P C 2.104 179.485 177.300 0.135 0.000 1.153 643 P CA 0.406 63.438 63.100 -0.112 0.000 0.858 643 P CB 0.128 31.320 31.700 -0.846 0.000 0.789 644 L N -0.955 120.318 121.223 0.083 0.000 2.017 644 L HA -0.200 4.140 4.340 0.001 0.000 0.208 644 L C 2.170 179.101 176.870 0.102 0.000 1.073 644 L CA 2.068 57.020 54.840 0.187 0.000 0.745 644 L CB -1.565 40.519 42.059 0.040 0.000 0.894 644 L HN 0.037 nan 8.230 nan 0.000 0.432 645 H N -1.429 117.693 119.070 0.087 0.000 2.289 645 H HA -0.187 4.369 4.556 0.001 0.000 0.296 645 H C 2.253 177.578 175.328 -0.006 0.000 1.091 645 H CA 2.227 58.278 56.048 0.005 0.000 1.274 645 H CB -0.311 29.405 29.762 -0.076 0.000 1.364 645 H HN 0.477 nan 8.280 nan 0.000 0.490 646 H N -0.367 118.821 119.070 0.197 0.000 2.353 646 H HA -0.041 4.516 4.556 0.002 0.000 0.300 646 H C 2.416 177.825 175.328 0.135 0.000 1.090 646 H CA 1.052 57.186 56.048 0.144 0.000 1.327 646 H CB -0.271 29.576 29.762 0.142 0.000 1.383 646 H HN 0.473 nan 8.280 nan 0.000 0.508 647 A N 0.667 123.684 122.820 0.329 0.000 1.902 647 A HA -0.154 4.167 4.320 0.001 0.000 0.217 647 A C 2.610 180.249 177.584 0.091 0.000 1.181 647 A CA 2.020 54.207 52.037 0.251 0.000 0.623 647 A CB -0.830 18.349 19.000 0.298 0.000 0.818 647 A HN 0.373 nan 8.150 nan 0.000 0.443 648 T N 0.446 115.049 114.554 0.083 0.000 2.708 648 T HA -0.117 4.234 4.350 0.001 0.000 0.266 648 T C 1.794 176.488 174.700 -0.011 0.000 1.037 648 T CA 1.554 63.669 62.100 0.024 0.000 1.146 648 T CB -0.460 68.419 68.868 0.017 0.000 0.865 648 T HN 0.412 nan 8.240 nan 0.000 0.435 649 I N 0.726 121.292 120.570 -0.006 0.000 2.248 649 I HA -0.147 4.024 4.170 0.001 0.000 0.248 649 I C 1.914 177.983 176.117 -0.080 0.000 1.107 649 I CA 1.352 62.631 61.300 -0.034 0.000 1.373 649 I CB -0.303 37.673 38.000 -0.041 0.000 1.055 649 I HN 0.198 nan 8.210 nan 0.000 0.418 650 L N 0.097 121.232 121.223 -0.147 0.000 2.592 650 L HA 0.212 4.553 4.340 0.001 0.000 0.227 650 L C 1.431 178.041 176.870 -0.433 0.000 1.127 650 L CA 0.360 54.993 54.840 -0.346 0.000 0.884 650 L CB -0.320 41.401 42.059 -0.563 0.000 1.065 650 L HN 0.451 nan 8.230 nan 0.000 0.457 651 G N 0.376 109.041 108.800 -0.224 0.000 2.249 651 G HA2 -0.313 3.648 3.960 0.001 0.000 0.273 651 G HA3 -0.313 3.648 3.960 0.001 0.000 0.273 651 G C -0.029 174.845 174.900 -0.042 0.000 1.036 651 G CA -0.011 45.022 45.100 -0.111 0.000 0.824 651 G HN 0.619 nan 8.290 nan 0.000 0.504 652 H N 0.520 119.598 119.070 0.013 0.000 3.014 652 H HA 0.337 4.893 4.556 0.001 0.000 0.266 652 H C 1.799 177.105 175.328 -0.036 0.000 1.455 652 H CA -0.002 56.040 56.048 -0.010 0.000 1.402 652 H CB 0.657 30.416 29.762 -0.004 0.000 1.626 652 H HN 0.236 nan 8.280 nan 0.000 0.520 653 T N 1.865 116.465 114.554 0.077 0.000 2.652 653 T HA -0.193 4.158 4.350 0.001 0.000 0.267 653 T C 2.514 177.199 174.700 -0.025 0.000 1.039 653 T CA 1.408 63.518 62.100 0.018 0.000 1.153 653 T CB -0.359 68.517 68.868 0.013 0.000 0.863 653 T HN 0.835 nan 8.240 nan 0.000 0.428 654 G N 1.431 110.209 108.800 -0.037 0.000 2.469 654 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 654 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 654 G C 1.518 176.314 174.900 -0.174 0.000 1.150 654 G CA 0.644 45.694 45.100 -0.083 0.000 0.763 654 G HN 0.443 nan 8.290 nan 0.000 0.561 655 L N 0.551 121.643 121.223 -0.219 0.000 2.046 655 L HA -0.061 4.280 4.340 0.001 0.000 0.208 655 L C 3.446 179.923 176.870 -0.655 0.000 1.077 655 L CA 0.980 55.509 54.840 -0.517 0.000 0.747 655 L CB -0.491 41.337 42.059 -0.384 0.000 0.896 655 L HN 0.324 nan 8.230 nan 0.000 0.432 656 A N -0.853 121.826 122.820 -0.236 0.000 1.940 656 A HA -0.299 4.022 4.320 0.001 0.000 0.219 656 A C 2.496 180.037 177.584 -0.072 0.000 1.176 656 A CA 1.971 53.964 52.037 -0.072 0.000 0.631 656 A CB -1.271 17.735 19.000 0.010 0.000 0.814 656 A HN 0.594 nan 8.150 nan 0.000 0.446 657 C N -1.175 118.064 119.300 -0.101 0.000 2.453 657 C HA -0.034 4.427 4.460 0.001 0.000 0.277 657 C C 2.475 177.425 174.990 -0.068 0.000 1.262 657 C CA 1.173 60.154 59.018 -0.062 0.000 1.718 657 C CB -1.445 26.262 27.740 -0.055 0.000 2.031 657 C HN 0.612 nan 8.230 nan 0.000 0.480 658 L N 0.692 121.819 121.223 -0.159 0.000 1.990 658 L HA -0.099 4.241 4.340 0.001 0.000 0.213 658 L C 2.219 179.108 176.870 0.031 0.000 1.072 658 L CA 2.398 57.161 54.840 -0.129 0.000 0.755 658 L CB -1.140 40.752 42.059 -0.278 0.000 0.889 658 L HN 0.307 nan 8.230 nan 0.000 0.432 659 F N -0.639 119.323 119.950 0.020 0.000 2.134 659 F HA -0.187 4.341 4.527 0.001 0.000 0.299 659 F C 2.387 178.191 175.800 0.006 0.000 1.097 659 F CA 1.075 59.085 58.000 0.017 0.000 1.264 659 F CB -1.379 37.636 39.000 0.024 0.000 1.001 659 F HN 0.059 nan 8.300 nan 0.000 0.479 660 L N -0.147 121.178 121.223 0.170 0.000 2.012 660 L HA -0.249 4.092 4.340 0.001 0.000 0.210 660 L C 2.372 179.282 176.870 0.066 0.000 1.073 660 L CA 1.528 56.422 54.840 0.090 0.000 0.748 660 L CB -0.711 41.379 42.059 0.050 0.000 0.891 660 L HN 0.060 nan 8.230 nan 0.000 0.431 661 K N -0.391 120.042 120.400 0.055 0.000 2.211 661 K HA -0.120 4.201 4.320 0.001 0.000 0.204 661 K C 1.534 178.162 176.600 0.047 0.000 1.047 661 K CA 0.929 57.239 56.287 0.038 0.000 0.935 661 K CB 0.024 32.538 32.500 0.024 0.000 0.728 661 K HN 0.135 nan 8.250 nan 0.000 0.452 662 R N -0.350 120.197 120.500 0.079 0.000 2.426 662 R HA 0.115 4.456 4.340 0.001 0.000 0.263 662 R C 0.599 176.930 176.300 0.053 0.000 0.961 662 R CA 0.573 56.716 56.100 0.070 0.000 1.086 662 R CB 0.565 30.931 30.300 0.109 0.000 1.186 662 R HN 0.408 nan 8.270 nan 0.000 0.537 663 G N 0.624 109.452 108.800 0.047 0.000 2.132 663 G HA2 -0.305 3.655 3.960 0.001 0.000 0.234 663 G HA3 -0.305 3.655 3.960 0.001 0.000 0.234 663 G C 0.354 175.270 174.900 0.026 0.000 0.989 663 G CA 0.089 45.206 45.100 0.029 0.000 0.676 663 G HN 0.544 nan 8.290 nan 0.000 0.522 664 A N 0.092 122.938 122.820 0.044 0.000 2.540 664 A HA 0.426 4.747 4.320 0.001 0.000 0.239 664 A C 0.591 178.183 177.584 0.014 0.000 1.061 664 A CA 0.847 52.900 52.037 0.027 0.000 0.758 664 A CB 0.291 19.329 19.000 0.065 0.000 0.991 664 A HN 0.590 nan 8.150 nan 0.000 0.502 665 D N 2.043 122.443 120.400 0.001 0.000 2.343 665 D HA 0.188 4.829 4.640 0.001 0.000 0.255 665 D C 0.891 177.180 176.300 -0.018 0.000 1.187 665 D CA 0.013 54.012 54.000 -0.000 0.000 0.875 665 D CB 0.528 41.333 40.800 0.009 0.000 1.136 665 D HN 0.423 nan 8.370 nan 0.000 0.469 666 L N 3.020 124.235 121.223 -0.014 0.000 2.109 666 L HA 0.069 4.410 4.340 0.001 0.000 0.207 666 L C 2.063 178.915 176.870 -0.030 0.000 1.086 666 L CA 1.111 55.934 54.840 -0.027 0.000 0.760 666 L CB 0.098 42.150 42.059 -0.011 0.000 0.910 666 L HN 0.569 nan 8.230 nan 0.000 0.437 667 G N -0.753 108.043 108.800 -0.007 0.000 3.448 667 G HA2 0.352 4.312 3.960 0.001 0.000 0.261 667 G HA3 0.352 4.312 3.960 0.001 0.000 0.261 667 G C 0.361 175.280 174.900 0.033 0.000 1.173 667 G CA 0.143 45.248 45.100 0.008 0.000 0.835 667 G HN 0.267 nan 8.290 nan 0.000 0.534 668 A N 1.167 124.012 122.820 0.043 0.000 2.451 668 A HA 0.536 4.857 4.320 0.001 0.000 0.266 668 A C 0.574 178.293 177.584 0.224 0.000 1.119 668 A CA -0.294 51.815 52.037 0.119 0.000 0.786 668 A CB 0.258 19.352 19.000 0.156 0.000 1.061 668 A HN 0.377 nan 8.150 nan 0.000 0.503 669 R N 2.384 122.969 120.500 0.141 0.000 2.312 669 R HA 0.281 4.622 4.340 0.001 0.000 0.311 669 R C -0.500 175.799 176.300 -0.002 0.000 1.004 669 R CA -0.648 55.518 56.100 0.111 0.000 0.902 669 R CB 1.143 31.473 30.300 0.050 0.000 1.073 669 R HN 0.917 nan 8.270 nan 0.000 0.457 670 D N 0.913 121.235 120.400 -0.131 0.000 2.440 670 D HA -0.053 4.587 4.640 0.001 0.000 0.269 670 D C 0.996 177.222 176.300 -0.124 0.000 1.249 670 D CA -0.459 53.383 54.000 -0.263 0.000 1.055 670 D CB 0.260 40.780 40.800 -0.467 0.000 1.104 670 D HN 0.358 nan 8.370 nan 0.000 0.561 671 S N -1.437 114.192 115.700 -0.118 0.000 2.447 671 S HA -0.152 4.319 4.470 0.001 0.000 0.233 671 S C 1.139 175.706 174.600 -0.054 0.000 1.006 671 S CA 0.709 58.867 58.200 -0.070 0.000 0.957 671 S CB -0.617 62.546 63.200 -0.062 0.000 0.773 671 S HN 0.577 nan 8.310 nan 0.000 0.507 672 E N 0.721 120.884 120.200 -0.062 0.000 2.489 672 E HA 0.281 4.632 4.350 0.001 0.000 0.193 672 E C 1.158 177.743 176.600 -0.026 0.000 1.057 672 E CA 0.158 56.534 56.400 -0.040 0.000 0.866 672 E CB -0.099 29.577 29.700 -0.041 0.000 0.916 672 E HN 0.706 nan 8.360 nan 0.000 0.500 673 G N 2.293 111.077 108.800 -0.027 0.000 2.143 673 G HA2 -0.319 3.642 3.960 0.001 0.000 0.249 673 G HA3 -0.319 3.642 3.960 0.001 0.000 0.249 673 G C 0.023 174.931 174.900 0.013 0.000 0.981 673 G CA -0.131 44.965 45.100 -0.007 0.000 0.665 673 G HN 0.166 nan 8.290 nan 0.000 0.528 674 R N 1.164 121.674 120.500 0.018 0.000 2.265 674 R HA 0.504 4.845 4.340 0.001 0.000 0.319 674 R C -0.020 176.377 176.300 0.162 0.000 1.006 674 R CA -0.295 55.842 56.100 0.061 0.000 0.880 674 R CB 0.957 31.288 30.300 0.052 0.000 1.077 674 R HN 0.460 nan 8.270 nan 0.000 0.454 675 D N 3.162 123.639 120.400 0.129 0.000 2.387 675 D HA 0.150 4.791 4.640 0.001 0.000 0.251 675 D C -1.926 174.393 176.300 0.031 0.000 1.141 675 D CA -2.437 51.636 54.000 0.122 0.000 0.987 675 D CB 0.497 41.324 40.800 0.044 0.000 1.116 675 D HN 0.075 nan 8.370 nan 0.000 0.491 676 P HA -0.113 nan 4.420 nan 0.000 0.218 676 P C 1.561 178.838 177.300 -0.039 0.000 1.148 676 P CA 0.570 63.591 63.100 -0.131 0.000 0.822 676 P CB 0.076 31.656 31.700 -0.201 0.000 0.784 677 L N -0.563 120.645 121.223 -0.026 0.000 2.012 677 L HA -0.157 4.183 4.340 0.001 0.000 0.210 677 L C 2.047 178.918 176.870 0.001 0.000 1.073 677 L CA 2.253 57.087 54.840 -0.010 0.000 0.748 677 L CB -1.736 40.319 42.059 -0.006 0.000 0.891 677 L HN -0.044 nan 8.230 nan 0.000 0.431 678 T N 0.199 114.759 114.554 0.010 0.000 2.665 678 T HA -0.226 4.125 4.350 0.001 0.000 0.268 678 T C 1.961 176.669 174.700 0.014 0.000 1.035 678 T CA 2.241 64.350 62.100 0.015 0.000 1.151 678 T CB -0.393 68.489 68.868 0.024 0.000 0.862 678 T HN 0.367 nan 8.240 nan 0.000 0.438 679 I N 1.247 121.830 120.570 0.022 0.000 2.226 679 I HA -0.160 4.010 4.170 0.001 0.000 0.245 679 I C 2.959 179.078 176.117 0.005 0.000 1.100 679 I CA 1.139 62.449 61.300 0.018 0.000 1.374 679 I CB -0.576 37.444 38.000 0.034 0.000 1.057 679 I HN 0.190 nan 8.210 nan 0.000 0.413 680 A N 0.315 123.136 122.820 0.001 0.000 1.933 680 A HA -0.247 4.074 4.320 0.001 0.000 0.218 680 A C 2.268 179.851 177.584 -0.002 0.000 1.175 680 A CA 1.825 53.860 52.037 -0.002 0.000 0.628 680 A CB -0.514 18.484 19.000 -0.004 0.000 0.814 680 A HN 0.356 nan 8.150 nan 0.000 0.444 681 M N -0.185 119.415 119.600 -0.000 0.000 2.123 681 M HA -0.057 4.423 4.480 0.001 0.000 0.263 681 M C 1.786 178.086 176.300 -0.001 0.000 1.069 681 M CA 1.838 57.138 55.300 -0.000 0.000 1.133 681 M CB -0.424 32.176 32.600 0.001 0.000 1.356 681 M HN 0.512 nan 8.290 nan 0.000 0.415 682 E N -1.188 119.012 120.200 -0.000 0.000 2.153 682 E HA -0.159 4.192 4.350 0.001 0.000 0.194 682 E C 1.374 177.972 176.600 -0.004 0.000 0.988 682 E CA 1.648 58.047 56.400 -0.002 0.000 0.811 682 E CB -0.236 29.463 29.700 -0.001 0.000 0.746 682 E HN 0.664 nan 8.360 nan 0.000 0.466 683 T N -2.097 112.453 114.554 -0.006 0.000 3.144 683 T HA 0.442 4.793 4.350 0.001 0.000 0.249 683 T C 0.914 175.610 174.700 -0.007 0.000 1.089 683 T CA 0.180 62.275 62.100 -0.009 0.000 0.989 683 T CB 0.324 69.184 68.868 -0.014 0.000 0.992 683 T HN 0.170 nan 8.240 nan 0.000 0.540 684 A N 1.635 124.452 122.820 -0.005 0.000 2.560 684 A HA -0.187 4.133 4.320 0.001 0.000 0.299 684 A C 0.380 177.962 177.584 -0.004 0.000 1.484 684 A CA 0.555 52.590 52.037 -0.004 0.000 0.749 684 A CB -2.436 16.563 19.000 -0.003 0.000 1.072 684 A HN 0.615 nan 8.150 nan 0.000 0.426 685 N N 0.030 118.727 118.700 -0.004 0.000 2.589 685 N HA 0.547 5.287 4.740 0.001 0.000 0.232 685 N C 1.111 176.620 175.510 -0.002 0.000 1.015 685 N CA 0.488 53.535 53.050 -0.003 0.000 0.931 685 N CB 0.927 39.411 38.487 -0.005 0.000 1.150 685 N HN 0.609 nan 8.380 nan 0.000 0.512 686 A N 3.247 126.066 122.820 -0.001 0.000 1.933 686 A HA -0.151 4.169 4.320 0.001 0.000 0.218 686 A C 1.532 179.116 177.584 0.000 0.000 1.175 686 A CA 1.391 53.428 52.037 -0.000 0.000 0.628 686 A CB -0.090 18.910 19.000 -0.000 0.000 0.814 686 A HN 0.590 nan 8.150 nan 0.000 0.444 687 D N 0.088 120.489 120.400 0.001 0.000 2.097 687 D HA -0.104 4.537 4.640 0.001 0.000 0.195 687 D C 1.852 178.152 176.300 0.001 0.000 0.989 687 D CA 1.218 55.219 54.000 0.001 0.000 0.827 687 D CB -0.341 40.460 40.800 0.002 0.000 0.966 687 D HN 0.534 nan 8.370 nan 0.000 0.456 688 I N 0.382 120.953 120.570 0.001 0.000 2.353 688 I HA -0.174 3.996 4.170 0.001 0.000 0.248 688 I C 2.355 178.472 176.117 -0.001 0.000 1.119 688 I CA 0.318 61.618 61.300 0.001 0.000 1.417 688 I CB -0.106 37.895 38.000 0.003 0.000 1.078 688 I HN -0.125 nan 8.210 nan 0.000 0.421 689 V N 1.004 120.918 119.914 -0.001 0.000 2.252 689 V HA -0.341 3.780 4.120 0.001 0.000 0.249 689 V C 2.560 178.653 176.094 -0.001 0.000 1.056 689 V CA 2.714 65.013 62.300 -0.002 0.000 1.022 689 V CB -1.057 30.766 31.823 -0.001 0.000 0.641 689 V HN 0.477 nan 8.190 nan 0.000 0.445 690 T N 0.108 114.662 114.554 -0.001 0.000 2.652 690 T HA -0.199 4.152 4.350 0.001 0.000 0.267 690 T C 1.889 176.589 174.700 -0.000 0.000 1.039 690 T CA 1.685 63.784 62.100 -0.000 0.000 1.153 690 T CB -0.433 68.435 68.868 -0.000 0.000 0.863 690 T HN 0.180 nan 8.240 nan 0.000 0.428 691 L N 0.885 122.108 121.223 -0.000 0.000 1.997 691 L HA -0.103 4.238 4.340 0.001 0.000 0.216 691 L C 2.371 179.241 176.870 0.001 0.000 1.074 691 L CA 1.651 56.491 54.840 0.000 0.000 0.763 691 L CB -0.985 41.074 42.059 -0.000 0.000 0.890 691 L HN 0.291 nan 8.230 nan 0.000 0.434 692 L N -1.623 119.600 121.223 -0.000 0.000 2.046 692 L HA -0.207 4.134 4.340 0.001 0.000 0.208 692 L C 2.751 179.620 176.870 -0.002 0.000 1.077 692 L CA 0.983 55.822 54.840 -0.002 0.000 0.747 692 L CB -0.522 41.533 42.059 -0.008 0.000 0.896 692 L HN 0.234 nan 8.230 nan 0.000 0.432 693 R N 0.054 120.553 120.500 -0.001 0.000 2.092 693 R HA -0.059 4.281 4.340 0.001 0.000 0.231 693 R C 2.229 178.530 176.300 0.000 0.000 1.119 693 R CA 1.131 57.230 56.100 -0.001 0.000 0.970 693 R CB -0.442 29.858 30.300 -0.000 0.000 0.864 693 R HN 0.391 nan 8.270 nan 0.000 0.440 694 L N -0.050 121.173 121.223 0.001 0.000 2.141 694 L HA -0.089 4.252 4.340 0.001 0.000 0.209 694 L C 2.570 179.441 176.870 0.002 0.000 1.094 694 L CA 1.043 55.884 54.840 0.002 0.000 0.763 694 L CB -0.506 41.554 42.059 0.001 0.000 0.908 694 L HN 0.148 nan 8.230 nan 0.000 0.437 695 A N 0.351 123.173 122.820 0.003 0.000 1.898 695 A HA -0.245 4.076 4.320 0.001 0.000 0.216 695 A C 2.306 179.892 177.584 0.004 0.000 1.181 695 A CA 1.879 53.919 52.037 0.005 0.000 0.620 695 A CB -0.339 18.665 19.000 0.007 0.000 0.819 695 A HN 0.265 nan 8.150 nan 0.000 0.442 696 K N -0.844 119.557 120.400 0.002 0.000 2.097 696 K HA -0.109 4.212 4.320 0.001 0.000 0.206 696 K C 1.951 178.552 176.600 0.002 0.000 1.049 696 K CA 1.757 58.045 56.287 0.002 0.000 0.933 696 K CB -0.243 32.258 32.500 0.000 0.000 0.717 696 K HN 0.326 nan 8.250 nan 0.000 0.442 697 M N 0.200 119.801 119.600 0.002 0.000 2.099 697 M HA -0.070 4.411 4.480 0.001 0.000 0.262 697 M C 2.301 178.603 176.300 0.002 0.000 1.067 697 M CA 1.585 56.886 55.300 0.002 0.000 1.124 697 M CB -0.922 31.679 32.600 0.002 0.000 1.353 697 M HN 0.216 nan 8.290 nan 0.000 0.410 698 R N 0.673 121.175 120.500 0.003 0.000 2.081 698 R HA -0.187 4.154 4.340 0.001 0.000 0.235 698 R C 2.125 178.427 176.300 0.004 0.000 1.131 698 R CA 1.883 57.985 56.100 0.003 0.000 0.960 698 R CB -0.195 30.107 30.300 0.004 0.000 0.856 698 R HN 0.521 nan 8.270 nan 0.000 0.436 699 E N -0.127 120.076 120.200 0.004 0.000 2.110 699 E HA -0.177 4.173 4.350 0.001 0.000 0.193 699 E C 1.517 178.119 176.600 0.003 0.000 0.988 699 E CA 1.204 57.607 56.400 0.004 0.000 0.804 699 E CB -0.140 29.562 29.700 0.004 0.000 0.745 699 E HN 0.466 nan 8.360 nan 0.000 0.458 700 A N 0.308 123.130 122.820 0.003 0.000 2.216 700 A HA -0.027 4.294 4.320 0.001 0.000 0.214 700 A C 0.223 177.809 177.584 0.002 0.000 1.160 700 A CA 1.057 53.096 52.037 0.003 0.000 0.725 700 A CB -0.340 18.662 19.000 0.002 0.000 0.784 700 A HN 0.436 nan 8.150 nan 0.000 0.472 701 E N 0.000 120.202 120.200 0.003 0.000 2.725 701 E HA 0.000 4.351 4.350 0.001 0.000 0.291 701 E CA 0.000 56.401 56.400 0.002 0.000 0.976 701 E CB 0.000 29.701 29.700 0.002 0.000 0.812 701 E HN 0.000 nan 8.360 nan 0.000 0.440