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 1f9t_1_A DATA FIRST_RESID 385 DATA SEQUENCE GNIRVYCRIR PALKNLENSD TSLINVNEFD DNSGVQSMEV TKIQNTAQVH DATA SEQUENCE EFKFDKIFDQ QDTNVDVFKE VGQLVQSSLD GYNVCIFAYG QTGSGKTFTM DATA SEQUENCE LNPGDGIIPS TISHIFNWIN KLKTKGWDYK VNCEFIEIYN ENIVDLLXXX DATA SEQUENCE XXXXXXXXXX XKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANKL DATA SEQUENCE RSTASTASNE HSSRSHSIFI IHLSGSNAXT GAHSYGTLNL VDLAGSERXX DATA SEQUENCE XXXXXXXXXR ETQNINKSLS CLGDVIHALG QXXXXXXHIP FRNSKLTYLL DATA SEQUENCE QYSLTGDSKT LMFVNISPSS SHINETLNSL RFASKV 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 385 G C 0.000 174.930 174.900 0.051 0.000 0.946 385 G CA 0.000 45.152 45.100 0.087 0.000 0.502 386 N N 0.423 119.135 118.700 0.020 0.000 2.453 386 N HA 0.465 5.223 4.740 0.031 0.000 0.253 386 N C -0.140 175.374 175.510 0.006 0.000 1.252 386 N CA 0.340 53.391 53.050 0.002 0.000 0.917 386 N CB 1.296 39.770 38.487 -0.023 0.000 1.117 386 N HN 0.294 nan 8.380 nan 0.000 0.442 387 I N 1.317 121.889 120.570 0.003 0.000 2.545 387 I HA 0.426 4.614 4.170 0.031 0.000 0.292 387 I C -0.035 176.077 176.117 -0.009 0.000 1.040 387 I CA -0.745 60.557 61.300 0.005 0.000 1.068 387 I CB 1.776 39.781 38.000 0.009 0.000 1.251 387 I HN 0.434 nan 8.210 nan 0.000 0.424 388 R N 4.855 125.332 120.500 -0.037 0.000 2.774 388 R HA 0.868 5.226 4.340 0.031 0.000 0.272 388 R C -2.135 174.115 176.300 -0.083 0.000 1.000 388 R CA -0.785 55.291 56.100 -0.041 0.000 0.906 388 R CB 2.090 32.352 30.300 -0.062 0.000 1.227 388 R HN 0.309 nan 8.270 nan 0.000 0.468 389 V N 2.116 122.050 119.914 0.034 0.000 2.577 389 V HA 0.467 4.605 4.120 0.031 0.000 0.303 389 V C -1.339 174.929 176.094 0.291 0.000 1.042 389 V CA -0.791 61.571 62.300 0.104 0.000 0.872 389 V CB 1.554 33.526 31.823 0.249 0.000 0.998 389 V HN 0.576 nan 8.190 nan 0.000 0.423 390 Y N 2.073 122.284 120.300 -0.149 0.000 2.509 390 Y HA 0.713 5.281 4.550 0.031 0.000 0.341 390 Y C 0.260 175.933 175.900 -0.380 0.000 1.038 390 Y CA -1.757 56.162 58.100 -0.302 0.000 1.089 390 Y CB 1.845 39.961 38.460 -0.574 0.000 1.241 390 Y HN 0.756 nan 8.280 nan 0.000 0.468 391 C N 4.250 123.354 119.300 -0.326 0.000 2.456 391 C HA 0.811 5.290 4.460 0.031 0.000 0.325 391 C C -0.528 174.481 174.990 0.031 0.000 1.217 391 C CA -0.590 58.180 59.018 -0.413 0.000 1.687 391 C CB 0.832 27.938 27.740 -1.057 0.000 2.270 391 C HN 0.961 nan 8.230 nan 0.000 0.499 392 R N 5.539 126.140 120.500 0.167 0.000 2.483 392 R HA 0.598 4.956 4.340 0.031 0.000 0.303 392 R C -1.491 174.888 176.300 0.133 0.000 0.987 392 R CA -0.512 55.752 56.100 0.274 0.000 0.881 392 R CB 0.901 31.436 30.300 0.391 0.000 1.177 392 R HN 0.858 nan 8.270 nan 0.000 0.451 393 I N 5.923 126.557 120.570 0.107 0.000 2.312 393 I HA 0.264 4.452 4.170 0.031 0.000 0.291 393 I C 0.687 176.830 176.117 0.042 0.000 1.031 393 I CA -0.661 60.675 61.300 0.060 0.000 1.293 393 I CB 1.068 39.101 38.000 0.055 0.000 1.403 393 I HN 0.535 nan 8.210 nan 0.000 0.484 394 R N 6.844 127.346 120.500 0.004 0.000 2.615 394 R HA 0.529 4.888 4.340 0.031 0.000 0.270 394 R C -2.728 173.543 176.300 -0.049 0.000 1.081 394 R CA -1.572 54.496 56.100 -0.053 0.000 1.154 394 R CB -0.311 29.921 30.300 -0.112 0.000 1.063 394 R HN 0.186 nan 8.270 nan 0.000 0.519 395 P HA 0.026 nan 4.420 nan 0.000 0.269 395 P C -0.721 176.549 177.300 -0.049 0.000 1.209 395 P CA 0.002 63.068 63.100 -0.057 0.000 0.776 395 P CB 0.748 32.401 31.700 -0.079 0.000 0.876 396 A N 3.299 126.107 122.820 -0.020 0.000 2.425 396 A HA 0.176 4.515 4.320 0.031 0.000 0.242 396 A C 0.186 177.759 177.584 -0.018 0.000 1.077 396 A CA -0.215 51.818 52.037 -0.006 0.000 0.781 396 A CB -0.536 18.466 19.000 0.003 0.000 1.020 396 A HN 0.559 nan 8.150 nan 0.000 0.494 397 L N 3.601 124.821 121.223 -0.004 0.000 2.389 397 L HA 0.140 4.499 4.340 0.031 0.000 0.265 397 L C 0.784 177.651 176.870 -0.005 0.000 1.167 397 L CA -0.491 54.342 54.840 -0.011 0.000 1.045 397 L CB -0.286 41.774 42.059 0.002 0.000 1.351 397 L HN 0.781 nan 8.230 nan 0.000 0.419 398 K N 1.854 122.247 120.400 -0.010 0.000 2.524 398 K HA -0.084 4.255 4.320 0.031 0.000 0.279 398 K C 0.093 176.689 176.600 -0.006 0.000 0.993 398 K CA 0.209 56.491 56.287 -0.008 0.000 1.030 398 K CB 0.441 32.936 32.500 -0.009 0.000 0.891 398 K HN 0.574 nan 8.250 nan 0.000 0.488 399 N N 0.004 118.701 118.700 -0.006 0.000 2.997 399 N HA -0.158 4.601 4.740 0.031 0.000 0.214 399 N C -0.237 175.271 175.510 -0.004 0.000 0.904 399 N CA 0.879 53.927 53.050 -0.005 0.000 1.021 399 N CB -0.604 37.881 38.487 -0.004 0.000 1.040 399 N HN 0.540 nan 8.380 nan 0.000 0.573 400 L N 0.055 121.276 121.223 -0.004 0.000 2.953 400 L HA 0.463 4.821 4.340 0.031 0.000 0.258 400 L C -0.103 176.759 176.870 -0.014 0.000 1.100 400 L CA 1.103 55.942 54.840 -0.001 0.000 0.971 400 L CB 0.543 42.609 42.059 0.013 0.000 1.474 400 L HN 0.156 nan 8.230 nan 0.000 0.540 401 E N -0.725 119.466 120.200 -0.016 0.000 2.445 401 E HA 0.616 4.985 4.350 0.031 0.000 0.273 401 E C -1.266 175.317 176.600 -0.029 0.000 0.961 401 E CA -0.851 55.526 56.400 -0.038 0.000 0.807 401 E CB 1.719 31.402 29.700 -0.028 0.000 1.362 401 E HN 0.168 nan 8.360 nan 0.000 0.453 402 N N -1.515 117.163 118.700 -0.038 0.000 3.227 402 N HA 0.211 4.970 4.740 0.031 0.000 0.241 402 N C -1.347 174.150 175.510 -0.022 0.000 1.480 402 N CA -0.855 52.182 53.050 -0.022 0.000 0.886 402 N CB 1.474 39.950 38.487 -0.019 0.000 1.406 402 N HN 0.243 nan 8.380 nan 0.000 0.514 403 S N -1.055 114.640 115.700 -0.007 0.000 2.581 403 S HA 0.214 4.702 4.470 0.031 0.000 0.245 403 S C -0.327 174.274 174.600 0.003 0.000 1.115 403 S CA -0.511 57.690 58.200 0.001 0.000 1.093 403 S CB -0.657 62.551 63.200 0.013 0.000 0.853 403 S HN 0.475 nan 8.310 nan 0.000 0.479 404 D N 1.625 122.022 120.400 -0.005 0.000 2.182 404 D HA -0.071 4.587 4.640 0.031 0.000 0.201 404 D C 1.637 177.939 176.300 0.003 0.000 0.986 404 D CA 1.709 55.708 54.000 -0.001 0.000 0.847 404 D CB -0.032 40.764 40.800 -0.006 0.000 0.942 404 D HN 0.641 nan 8.370 nan 0.000 0.467 405 T N -2.612 111.943 114.554 0.003 0.000 3.296 405 T HA 0.407 4.776 4.350 0.031 0.000 0.285 405 T C 0.172 174.885 174.700 0.022 0.000 1.014 405 T CA -0.438 61.668 62.100 0.010 0.000 0.920 405 T CB -0.059 68.812 68.868 0.005 0.000 1.143 405 T HN 0.046 nan 8.240 nan 0.000 0.522 406 S N 0.598 116.313 115.700 0.026 0.000 2.611 406 S HA 0.759 5.247 4.470 0.031 0.000 0.268 406 S C -1.972 172.656 174.600 0.047 0.000 1.156 406 S CA -1.107 57.120 58.200 0.044 0.000 0.817 406 S CB 1.902 65.130 63.200 0.048 0.000 1.122 406 S HN 0.506 nan 8.310 nan 0.000 0.466 407 L N 0.646 121.907 121.223 0.064 0.000 2.470 407 L HA 0.759 5.117 4.340 0.031 0.000 0.268 407 L C -2.000 174.921 176.870 0.085 0.000 0.964 407 L CA -0.548 54.330 54.840 0.063 0.000 0.839 407 L CB 1.524 43.615 42.059 0.053 0.000 1.276 407 L HN 0.878 nan 8.230 nan 0.000 0.403 408 I N 4.383 125.001 120.570 0.080 0.000 2.411 408 I HA 0.409 4.598 4.170 0.031 0.000 0.284 408 I C -0.754 175.414 176.117 0.085 0.000 1.012 408 I CA -0.466 60.894 61.300 0.099 0.000 1.119 408 I CB 1.619 39.676 38.000 0.095 0.000 1.261 408 I HN 0.622 nan 8.210 nan 0.000 0.448 409 N N 5.651 124.406 118.700 0.092 0.000 2.392 409 N HA 0.474 5.233 4.740 0.031 0.000 0.283 409 N C -1.182 174.378 175.510 0.084 0.000 1.003 409 N CA -0.338 52.756 53.050 0.073 0.000 0.892 409 N CB 1.785 40.306 38.487 0.058 0.000 1.193 409 N HN 0.207 nan 8.380 nan 0.000 0.487 410 V N 3.403 123.360 119.914 0.071 0.000 2.427 410 V HA 0.413 4.551 4.120 0.031 0.000 0.286 410 V C 0.198 176.324 176.094 0.052 0.000 1.034 410 V CA -0.823 61.520 62.300 0.072 0.000 0.893 410 V CB 1.107 32.966 31.823 0.061 0.000 0.982 410 V HN 0.700 nan 8.190 nan 0.000 0.452 411 N N 2.403 121.132 118.700 0.048 0.000 2.476 411 N HA 0.366 5.124 4.740 0.031 0.000 0.275 411 N C -0.442 175.085 175.510 0.029 0.000 1.190 411 N CA -0.866 52.202 53.050 0.029 0.000 0.977 411 N CB 1.032 39.526 38.487 0.012 0.000 1.200 411 N HN 0.679 nan 8.380 nan 0.000 0.515 412 E N 0.516 120.733 120.200 0.029 0.000 2.383 412 E HA 0.018 4.387 4.350 0.031 0.000 0.264 412 E C -0.556 176.085 176.600 0.068 0.000 1.050 412 E CA -0.277 56.155 56.400 0.054 0.000 0.896 412 E CB 0.667 30.399 29.700 0.052 0.000 0.982 412 E HN 0.373 nan 8.360 nan 0.000 0.424 413 F N 2.198 122.124 119.950 -0.040 0.000 2.635 413 F HA -0.128 4.417 4.527 0.029 0.000 0.379 413 F C 0.504 176.288 175.800 -0.027 0.000 1.094 413 F CA 0.617 58.591 58.000 -0.043 0.000 1.300 413 F CB 0.391 39.352 39.000 -0.066 0.000 1.035 413 F HN 0.318 nan 8.300 nan 0.000 0.581 414 D N 5.328 125.384 120.400 -0.574 0.000 2.443 414 D HA 0.113 4.771 4.640 0.031 0.000 0.221 414 D C 0.441 176.580 176.300 -0.269 0.000 1.097 414 D CA -0.160 53.661 54.000 -0.298 0.000 0.865 414 D CB 0.341 40.978 40.800 -0.272 0.000 1.034 414 D HN 0.542 nan 8.370 nan 0.000 0.511 415 D N 2.134 122.599 120.400 0.107 0.000 2.350 415 D HA -0.141 4.518 4.640 0.031 0.000 0.216 415 D C 1.328 177.680 176.300 0.087 0.000 0.968 415 D CA 0.366 54.507 54.000 0.235 0.000 0.894 415 D CB 0.416 41.349 40.800 0.222 0.000 0.909 415 D HN 0.529 nan 8.370 nan 0.000 0.520 416 N N 0.616 119.323 118.700 0.011 0.000 2.395 416 N HA -0.106 4.653 4.740 0.031 0.000 0.175 416 N C 1.584 177.076 175.510 -0.031 0.000 1.029 416 N CA 0.836 53.884 53.050 -0.004 0.000 0.897 416 N CB 0.396 38.875 38.487 -0.013 0.000 0.991 416 N HN 0.025 nan 8.380 nan 0.000 0.441 417 S N -1.489 114.163 115.700 -0.080 0.000 2.505 417 S HA 0.303 4.791 4.470 0.031 0.000 0.216 417 S C 1.390 175.920 174.600 -0.118 0.000 1.018 417 S CA 0.753 58.892 58.200 -0.102 0.000 0.911 417 S CB 0.226 63.343 63.200 -0.137 0.000 0.818 417 S HN 0.411 nan 8.310 nan 0.000 0.497 418 G N 0.813 109.522 108.800 -0.151 0.000 2.179 418 G HA2 -0.237 3.742 3.960 0.031 0.000 0.260 418 G HA3 -0.237 3.742 3.960 0.031 0.000 0.260 418 G C 0.220 174.934 174.900 -0.311 0.000 0.977 418 G CA 0.601 45.668 45.100 -0.054 0.000 0.641 418 G HN 1.659 nan 8.290 nan 0.000 0.533 419 V N -3.671 115.832 119.914 -0.685 0.000 3.156 419 V HA 0.922 5.060 4.120 0.031 0.000 0.311 419 V C -0.392 175.180 176.094 -0.869 0.000 1.208 419 V CA -0.586 61.344 62.300 -0.617 0.000 1.063 419 V CB 1.946 33.626 31.823 -0.239 0.000 1.098 419 V HN 0.552 nan 8.190 nan 0.000 0.452 420 Q N 0.777 120.356 119.800 -0.368 0.000 2.356 420 Q HA 0.714 5.073 4.340 0.031 0.000 0.270 420 Q C -0.738 175.251 176.000 -0.019 0.000 1.058 420 Q CA -0.369 55.326 55.803 -0.180 0.000 0.802 420 Q CB 2.197 30.952 28.738 0.027 0.000 1.303 420 Q HN 1.232 nan 8.270 nan 0.000 0.444 421 S N 3.610 119.305 115.700 -0.009 0.000 2.648 421 S HA 0.887 5.376 4.470 0.031 0.000 0.305 421 S C -0.371 174.298 174.600 0.114 0.000 1.094 421 S CA -0.898 57.334 58.200 0.054 0.000 0.983 421 S CB 1.474 64.666 63.200 -0.014 0.000 1.101 421 S HN 0.732 nan 8.310 nan 0.000 0.514 422 M N -0.134 119.575 119.600 0.182 0.000 2.531 422 M HA 0.715 5.214 4.480 0.031 0.000 0.286 422 M C -1.818 174.606 176.300 0.206 0.000 1.232 422 M CA -0.612 54.808 55.300 0.200 0.000 0.877 422 M CB 2.068 34.829 32.600 0.270 0.000 1.726 422 M HN 0.609 nan 8.290 nan 0.000 0.463 423 E N 1.166 121.465 120.200 0.165 0.000 2.222 423 E HA 0.706 5.074 4.350 0.031 0.000 0.267 423 E C -1.514 175.202 176.600 0.192 0.000 0.884 423 E CA -0.972 55.514 56.400 0.144 0.000 0.764 423 E CB 3.258 32.998 29.700 0.067 0.000 1.169 423 E HN 0.511 nan 8.360 nan 0.000 0.413 424 V N 2.417 122.481 119.914 0.250 0.000 2.531 424 V HA 0.513 4.651 4.120 0.031 0.000 0.301 424 V C -0.584 175.675 176.094 0.275 0.000 1.034 424 V CA -0.578 61.884 62.300 0.269 0.000 0.865 424 V CB 2.046 34.079 31.823 0.351 0.000 0.995 424 V HN 0.730 nan 8.190 nan 0.000 0.424 425 T N 4.399 119.065 114.554 0.188 0.000 2.886 425 T HA 0.499 4.868 4.350 0.031 0.000 0.292 425 T C -0.657 174.121 174.700 0.131 0.000 1.012 425 T CA -0.862 61.330 62.100 0.152 0.000 0.982 425 T CB 1.813 70.726 68.868 0.075 0.000 1.018 425 T HN 0.521 nan 8.240 nan 0.000 0.451 426 K N 1.861 122.341 120.400 0.134 0.000 2.185 426 K HA 0.412 4.751 4.320 0.031 0.000 0.269 426 K C 0.935 177.573 176.600 0.064 0.000 0.987 426 K CA -0.766 55.580 56.287 0.098 0.000 0.865 426 K CB 1.854 34.421 32.500 0.113 0.000 1.090 426 K HN 0.400 nan 8.250 nan 0.000 0.450 427 I N 3.114 123.712 120.570 0.046 0.000 2.315 427 I HA -0.328 3.860 4.170 0.031 0.000 0.251 427 I C 2.156 178.289 176.117 0.027 0.000 1.125 427 I CA 1.742 63.060 61.300 0.031 0.000 1.392 427 I CB 0.034 38.048 38.000 0.023 0.000 1.065 427 I HN 0.622 nan 8.210 nan 0.000 0.424 428 Q N 0.042 119.861 119.800 0.032 0.000 2.439 428 Q HA -0.148 4.211 4.340 0.031 0.000 0.211 428 Q C 0.231 176.247 176.000 0.026 0.000 0.978 428 Q CA 0.987 56.806 55.803 0.027 0.000 0.897 428 Q CB -0.740 28.017 28.738 0.031 0.000 0.956 428 Q HN 0.571 nan 8.270 nan 0.000 0.483 429 N N 0.238 118.955 118.700 0.028 0.000 3.029 429 N HA -0.025 4.733 4.740 0.031 0.000 0.198 429 N C -0.168 175.348 175.510 0.009 0.000 1.444 429 N CA 0.386 53.446 53.050 0.017 0.000 0.784 429 N CB 0.296 38.795 38.487 0.019 0.000 1.539 429 N HN 0.082 nan 8.380 nan 0.000 0.582 430 T N -2.127 112.431 114.554 0.007 0.000 3.155 430 T HA 0.059 4.427 4.350 0.031 0.000 0.264 430 T C 1.502 176.191 174.700 -0.018 0.000 1.160 430 T CA 0.856 62.957 62.100 0.002 0.000 1.075 430 T CB 0.060 68.932 68.868 0.006 0.000 0.921 430 T HN 0.338 nan 8.240 nan 0.000 0.533 431 A N 0.606 123.410 122.820 -0.027 0.000 2.123 431 A HA 0.194 4.533 4.320 0.031 0.000 0.214 431 A C 1.476 179.015 177.584 -0.075 0.000 1.152 431 A CA 0.063 52.075 52.037 -0.042 0.000 0.728 431 A CB -0.247 18.733 19.000 -0.034 0.000 0.814 431 A HN 0.612 nan 8.150 nan 0.000 0.464 432 Q N 1.002 120.745 119.800 -0.096 0.000 2.421 432 Q HA 0.460 4.818 4.340 0.031 0.000 0.242 432 Q C -1.613 174.216 176.000 -0.285 0.000 1.024 432 Q CA -0.250 55.435 55.803 -0.196 0.000 0.891 432 Q CB 0.676 29.301 28.738 -0.188 0.000 1.222 432 Q HN 0.161 nan 8.270 nan 0.000 0.483 433 V N 4.708 124.464 119.914 -0.263 0.000 2.370 433 V HA 0.234 4.372 4.120 0.031 0.000 0.279 433 V C -0.706 175.210 176.094 -0.297 0.000 1.029 433 V CA -0.775 61.404 62.300 -0.202 0.000 0.870 433 V CB 0.943 32.707 31.823 -0.098 0.000 0.984 433 V HN 0.755 nan 8.190 nan 0.000 0.451 434 H N 2.665 121.690 119.070 -0.076 0.000 2.652 434 H HA 0.423 5.001 4.556 0.037 0.000 0.298 434 H C 0.010 175.096 175.328 -0.402 0.000 1.076 434 H CA -0.127 55.779 56.048 -0.237 0.000 1.360 434 H CB 0.811 30.519 29.762 -0.091 0.000 1.421 434 H HN 0.679 nan 8.280 nan 0.000 0.464 435 E N 3.271 123.197 120.200 -0.457 0.000 2.204 435 E HA 0.372 4.741 4.350 0.031 0.000 0.276 435 E C -1.207 174.970 176.600 -0.704 0.000 0.974 435 E CA -0.705 55.464 56.400 -0.385 0.000 0.815 435 E CB 0.837 30.408 29.700 -0.214 0.000 1.119 435 E HN 0.371 nan 8.360 nan 0.000 0.393 436 F N 1.890 121.844 119.950 0.007 0.000 2.588 436 F HA 0.460 5.011 4.527 0.041 0.000 0.310 436 F C -0.146 175.530 175.800 -0.205 0.000 1.082 436 F CA -0.871 57.062 58.000 -0.112 0.000 0.929 436 F CB 1.943 40.961 39.000 0.031 0.000 1.254 436 F HN 0.187 nan 8.300 nan 0.000 0.455 437 K N 2.231 122.457 120.400 -0.290 0.000 2.324 437 K HA 0.752 5.091 4.320 0.031 0.000 0.253 437 K C -1.699 174.557 176.600 -0.572 0.000 0.932 437 K CA -0.613 55.510 56.287 -0.273 0.000 0.799 437 K CB 2.126 34.513 32.500 -0.188 0.000 1.154 437 K HN 0.415 nan 8.250 nan 0.000 0.425 438 F N -0.056 119.912 119.950 0.029 0.000 2.629 438 F HA 0.206 4.742 4.527 0.015 0.000 0.316 438 F C 1.098 176.926 175.800 0.046 0.000 1.081 438 F CA -0.843 57.185 58.000 0.046 0.000 0.954 438 F CB 1.469 40.502 39.000 0.056 0.000 1.337 438 F HN 0.512 nan 8.300 nan 0.000 0.474 439 D N 0.169 120.766 120.400 0.329 0.000 2.219 439 D HA -0.079 4.579 4.640 0.031 0.000 0.205 439 D C 0.378 176.823 176.300 0.242 0.000 0.970 439 D CA 1.593 55.773 54.000 0.300 0.000 0.851 439 D CB 0.326 41.340 40.800 0.357 0.000 0.943 439 D HN 0.235 nan 8.370 nan 0.000 0.488 440 K N -0.036 120.398 120.400 0.055 0.000 2.572 440 K HA 0.370 4.709 4.320 0.031 0.000 0.263 440 K C -2.171 174.174 176.600 -0.426 0.000 0.932 440 K CA -0.373 55.711 56.287 -0.339 0.000 0.838 440 K CB 1.306 33.203 32.500 -1.005 0.000 1.366 440 K HN -0.205 nan 8.250 nan 0.000 0.425 441 I N 4.490 124.812 120.570 -0.413 0.000 2.447 441 I HA 0.438 4.627 4.170 0.031 0.000 0.287 441 I C -0.927 174.960 176.117 -0.382 0.000 1.023 441 I CA -0.837 60.275 61.300 -0.315 0.000 1.083 441 I CB 1.174 39.128 38.000 -0.077 0.000 1.245 441 I HN 0.451 nan 8.210 nan 0.000 0.434 442 F N 4.343 124.269 119.950 -0.040 0.000 2.408 442 F HA 0.311 4.853 4.527 0.026 0.000 0.344 442 F C 0.549 176.358 175.800 0.015 0.000 1.112 442 F CA -0.631 57.371 58.000 0.004 0.000 1.096 442 F CB 0.877 39.916 39.000 0.064 0.000 1.129 442 F HN 0.482 nan 8.300 nan 0.000 0.486 443 D N 0.607 121.116 120.400 0.183 0.000 2.564 443 D HA 0.160 4.819 4.640 0.031 0.000 0.273 443 D C 0.619 176.978 176.300 0.098 0.000 1.192 443 D CA -0.520 53.548 54.000 0.112 0.000 1.080 443 D CB 0.339 41.183 40.800 0.073 0.000 1.160 443 D HN 0.549 nan 8.370 nan 0.000 0.607 444 Q N -1.325 118.511 119.800 0.060 0.000 2.368 444 Q HA -0.132 4.226 4.340 0.031 0.000 0.210 444 Q C 1.392 177.412 176.000 0.032 0.000 0.982 444 Q CA 1.064 56.887 55.803 0.033 0.000 0.884 444 Q CB -0.014 28.736 28.738 0.020 0.000 0.933 444 Q HN 0.456 nan 8.270 nan 0.000 0.460 445 Q N 0.134 119.964 119.800 0.050 0.000 2.392 445 Q HA 0.035 4.393 4.340 0.031 0.000 0.203 445 Q C -0.312 175.725 176.000 0.063 0.000 0.917 445 Q CA 0.398 56.229 55.803 0.047 0.000 0.939 445 Q CB 0.511 29.276 28.738 0.045 0.000 1.063 445 Q HN 0.313 nan 8.270 nan 0.000 0.516 446 D N 2.841 123.298 120.400 0.094 0.000 2.316 446 D HA 0.072 4.730 4.640 0.031 0.000 0.245 446 D C 0.453 176.785 176.300 0.053 0.000 1.171 446 D CA 0.253 54.321 54.000 0.114 0.000 0.856 446 D CB 1.310 42.260 40.800 0.250 0.000 1.090 446 D HN 0.109 nan 8.370 nan 0.000 0.476 447 T N 0.385 114.963 114.554 0.040 0.000 2.824 447 T HA 0.135 4.504 4.350 0.031 0.000 0.277 447 T C 1.334 176.037 174.700 0.004 0.000 0.975 447 T CA -0.647 61.475 62.100 0.037 0.000 0.966 447 T CB 0.940 69.831 68.868 0.039 0.000 1.054 447 T HN -0.002 nan 8.240 nan 0.000 0.533 448 N N -0.048 118.670 118.700 0.030 0.000 2.149 448 N HA -0.087 4.672 4.740 0.031 0.000 0.188 448 N C 1.871 177.357 175.510 -0.039 0.000 1.019 448 N CA 0.771 53.800 53.050 -0.035 0.000 0.857 448 N CB -0.969 37.474 38.487 -0.074 0.000 0.997 448 N HN 0.466 nan 8.380 nan 0.000 0.426 449 V N 1.443 121.346 119.914 -0.017 0.000 2.343 449 V HA -0.205 3.933 4.120 0.031 0.000 0.247 449 V C 1.594 177.716 176.094 0.045 0.000 1.051 449 V CA 1.615 63.923 62.300 0.013 0.000 1.036 449 V CB -0.425 31.400 31.823 0.003 0.000 0.654 449 V HN 0.262 nan 8.190 nan 0.000 0.451 450 D N -0.104 120.311 120.400 0.025 0.000 2.117 450 D HA -0.128 4.530 4.640 0.031 0.000 0.197 450 D C 2.199 178.512 176.300 0.021 0.000 0.987 450 D CA 1.288 55.318 54.000 0.050 0.000 0.829 450 D CB -0.296 40.549 40.800 0.074 0.000 0.961 450 D HN 0.319 nan 8.370 nan 0.000 0.460 451 V N 0.844 120.660 119.914 -0.164 0.000 2.343 451 V HA -0.237 3.901 4.120 0.031 0.000 0.247 451 V C 2.188 178.260 176.094 -0.037 0.000 1.051 451 V CA 1.208 63.241 62.300 -0.446 0.000 1.036 451 V CB -0.529 30.977 31.823 -0.528 0.000 0.654 451 V HN 0.078 nan 8.190 nan 0.000 0.451 452 F N 1.015 120.902 119.950 -0.104 0.000 2.269 452 F HA -0.111 4.434 4.527 0.029 0.000 0.301 452 F C 2.230 178.014 175.800 -0.026 0.000 1.082 452 F CA 1.347 59.311 58.000 -0.060 0.000 1.360 452 F CB -0.302 38.628 39.000 -0.117 0.000 1.041 452 F HN 0.075 nan 8.300 nan 0.000 0.512 453 K N -0.248 120.149 120.400 -0.005 0.000 2.281 453 K HA -0.172 4.167 4.320 0.031 0.000 0.203 453 K C 1.439 177.987 176.600 -0.087 0.000 1.046 453 K CA 1.359 57.615 56.287 -0.052 0.000 0.938 453 K CB -0.116 32.400 32.500 0.026 0.000 0.737 453 K HN 0.280 nan 8.250 nan 0.000 0.458 454 E N -0.201 119.999 120.200 -0.001 0.000 2.476 454 E HA 0.010 4.378 4.350 0.031 0.000 0.199 454 E C 1.489 178.136 176.600 0.079 0.000 1.021 454 E CA 0.350 56.799 56.400 0.081 0.000 0.907 454 E CB 0.824 30.673 29.700 0.248 0.000 0.974 454 E HN 0.048 nan 8.360 nan 0.000 0.489 455 V N -0.234 119.584 119.914 -0.160 0.000 3.212 455 V HA 0.076 4.215 4.120 0.031 0.000 0.244 455 V C 2.205 177.937 176.094 -0.603 0.000 1.151 455 V CA 1.160 63.323 62.300 -0.229 0.000 1.119 455 V CB 0.129 31.917 31.823 -0.058 0.000 0.838 455 V HN 0.237 nan 8.190 nan 0.000 0.470 456 G N -0.459 107.579 108.800 -1.269 0.000 2.505 456 G HA2 -0.319 3.659 3.960 0.031 0.000 0.220 456 G HA3 -0.319 3.659 3.960 0.031 0.000 0.220 456 G C 1.442 176.197 174.900 -0.240 0.000 1.145 456 G CA 0.963 45.391 45.100 -1.120 0.000 0.761 456 G HN 0.472 nan 8.290 nan 0.000 0.571 457 Q N -0.747 118.954 119.800 -0.164 0.000 2.224 457 Q HA -0.016 4.343 4.340 0.031 0.000 0.203 457 Q C 2.517 178.473 176.000 -0.072 0.000 0.970 457 Q CA 0.924 56.706 55.803 -0.034 0.000 0.865 457 Q CB -0.121 28.596 28.738 -0.035 0.000 0.922 457 Q HN 0.503 nan 8.270 nan 0.000 0.445 458 L N 0.141 121.310 121.223 -0.091 0.000 2.023 458 L HA -0.127 4.232 4.340 0.031 0.000 0.205 458 L C 2.299 179.126 176.870 -0.073 0.000 1.073 458 L CA 1.487 56.275 54.840 -0.088 0.000 0.745 458 L CB -0.755 41.264 42.059 -0.066 0.000 0.900 458 L HN 0.097 nan 8.230 nan 0.000 0.435 459 V N -0.696 119.203 119.914 -0.025 0.000 2.490 459 V HA -0.282 3.857 4.120 0.031 0.000 0.250 459 V C 2.380 178.458 176.094 -0.026 0.000 1.061 459 V CA 1.805 64.118 62.300 0.022 0.000 1.064 459 V CB -1.752 30.156 31.823 0.141 0.000 0.670 459 V HN 0.832 nan 8.190 nan 0.000 0.461 460 Q N 2.616 122.388 119.800 -0.047 0.000 2.291 460 Q HA -0.170 4.189 4.340 0.031 0.000 0.206 460 Q C 2.183 177.971 176.000 -0.352 0.000 0.976 460 Q CA 1.910 57.531 55.803 -0.303 0.000 0.875 460 Q CB -0.800 27.643 28.738 -0.491 0.000 0.927 460 Q HN 0.801 nan 8.270 nan 0.000 0.450 461 S N 0.088 115.657 115.700 -0.217 0.000 2.469 461 S HA -0.091 4.397 4.470 0.031 0.000 0.238 461 S C 1.859 176.446 174.600 -0.022 0.000 0.998 461 S CA 1.061 59.168 58.200 -0.155 0.000 0.957 461 S CB -0.269 62.785 63.200 -0.244 0.000 0.764 461 S HN 0.367 nan 8.310 nan 0.000 0.514 462 S N 1.444 117.099 115.700 -0.074 0.000 2.447 462 S HA 0.188 4.676 4.470 0.031 0.000 0.233 462 S C 1.518 176.053 174.600 -0.109 0.000 1.006 462 S CA 0.903 59.075 58.200 -0.046 0.000 0.957 462 S CB -0.460 62.700 63.200 -0.067 0.000 0.773 462 S HN 0.552 nan 8.310 nan 0.000 0.507 463 L N 0.773 121.851 121.223 -0.242 0.000 2.376 463 L HA -0.006 4.352 4.340 0.031 0.000 0.219 463 L C 1.160 177.889 176.870 -0.235 0.000 1.133 463 L CA 0.680 55.306 54.840 -0.356 0.000 0.816 463 L CB -0.222 41.442 42.059 -0.660 0.000 0.933 463 L HN 0.106 nan 8.230 nan 0.000 0.449 464 D N -0.172 120.138 120.400 -0.151 0.000 2.339 464 D HA 0.130 4.789 4.640 0.031 0.000 0.217 464 D C 1.583 177.834 176.300 -0.081 0.000 1.050 464 D CA 0.906 54.853 54.000 -0.088 0.000 0.856 464 D CB 0.830 41.657 40.800 0.045 0.000 0.922 464 D HN 0.295 nan 8.370 nan 0.000 0.518 465 G N 0.199 108.967 108.800 -0.053 0.000 2.159 465 G HA2 -0.269 3.710 3.960 0.031 0.000 0.227 465 G HA3 -0.269 3.710 3.960 0.031 0.000 0.227 465 G C -0.057 174.778 174.900 -0.109 0.000 0.986 465 G CA -0.468 44.590 45.100 -0.069 0.000 0.651 465 G HN 0.293 nan 8.290 nan 0.000 0.523 466 Y N 1.134 121.415 120.300 -0.031 0.000 2.304 466 Y HA 0.518 5.086 4.550 0.030 0.000 0.327 466 Y C 0.927 176.820 175.900 -0.012 0.000 1.209 466 Y CA -0.532 57.557 58.100 -0.018 0.000 1.299 466 Y CB 0.714 39.152 38.460 -0.036 0.000 1.249 466 Y HN 0.070 nan 8.280 nan 0.000 0.519 467 N N 0.955 119.764 118.700 0.182 0.000 2.508 467 N HA 0.522 5.281 4.740 0.031 0.000 0.285 467 N C -1.287 174.285 175.510 0.104 0.000 1.144 467 N CA -0.329 52.793 53.050 0.119 0.000 0.978 467 N CB 1.784 40.346 38.487 0.124 0.000 1.180 467 N HN 0.262 nan 8.380 nan 0.000 0.484 468 V N 0.654 120.598 119.914 0.051 0.000 2.841 468 V HA 0.436 4.574 4.120 0.031 0.000 0.310 468 V C -0.674 175.404 176.094 -0.026 0.000 1.090 468 V CA -0.650 61.659 62.300 0.015 0.000 0.930 468 V CB 2.139 33.958 31.823 -0.006 0.000 1.014 468 V HN 0.705 nan 8.190 nan 0.000 0.425 469 C N 5.335 124.602 119.300 -0.055 0.000 2.482 469 C HA 0.710 5.189 4.460 0.031 0.000 0.317 469 C C -0.347 174.487 174.990 -0.260 0.000 1.197 469 C CA -0.611 58.274 59.018 -0.222 0.000 1.432 469 C CB 0.748 28.378 27.740 -0.183 0.000 2.062 469 C HN 0.738 nan 8.230 nan 0.000 0.471 470 I N 3.385 123.731 120.570 -0.373 0.000 2.468 470 I HA 0.425 4.614 4.170 0.031 0.000 0.285 470 I C -1.085 174.881 176.117 -0.251 0.000 1.039 470 I CA -0.117 61.092 61.300 -0.152 0.000 1.074 470 I CB 1.066 39.069 38.000 0.004 0.000 1.228 470 I HN 0.454 nan 8.210 nan 0.000 0.436 471 F N 4.615 124.667 119.950 0.170 0.000 2.458 471 F HA 0.659 5.226 4.527 0.065 0.000 0.336 471 F C 0.534 176.475 175.800 0.234 0.000 1.114 471 F CA -0.723 57.381 58.000 0.173 0.000 0.987 471 F CB 1.792 40.895 39.000 0.170 0.000 1.130 471 F HN 0.397 nan 8.300 nan 0.000 0.458 472 A N 4.178 127.205 122.820 0.345 0.000 2.253 472 A HA 0.527 4.865 4.320 0.031 0.000 0.316 472 A C -1.683 176.063 177.584 0.271 0.000 1.327 472 A CA -0.469 51.730 52.037 0.270 0.000 0.917 472 A CB -0.078 18.987 19.000 0.108 0.000 1.162 472 A HN 0.769 nan 8.150 nan 0.000 0.535 473 Y N 2.142 122.534 120.300 0.153 0.000 2.429 473 Y HA 0.643 5.043 4.550 -0.250 0.000 0.342 473 Y C 0.349 176.253 175.900 0.007 0.000 1.004 473 Y CA 0.569 58.693 58.100 0.039 0.000 1.075 473 Y CB 1.896 40.359 38.460 0.006 0.000 1.214 473 Y HN 1.169 nan 8.280 nan 0.000 0.455 474 G N 4.273 112.744 108.800 -0.547 0.000 2.339 474 G HA2 0.179 4.157 3.960 0.031 0.000 0.302 474 G HA3 0.179 4.157 3.960 0.031 0.000 0.302 474 G C -1.990 172.705 174.900 -0.341 0.000 1.425 474 G CA -0.948 43.965 45.100 -0.312 0.000 0.899 474 G HN 0.882 nan 8.290 nan 0.000 0.619 475 Q N -0.367 119.297 119.800 -0.226 0.000 2.417 475 Q HA 0.526 4.884 4.340 0.031 0.000 0.241 475 Q C -0.044 175.854 176.000 -0.170 0.000 1.008 475 Q CA 0.047 55.733 55.803 -0.196 0.000 0.901 475 Q CB 0.436 29.082 28.738 -0.153 0.000 1.259 475 Q HN 0.367 nan 8.270 nan 0.000 0.489 476 T N 1.492 115.960 114.554 -0.144 0.000 2.871 476 T HA 0.313 4.681 4.350 0.031 0.000 0.296 476 T C 1.044 175.659 174.700 -0.142 0.000 0.998 476 T CA 0.980 63.010 62.100 -0.116 0.000 1.162 476 T CB 0.116 68.931 68.868 -0.087 0.000 0.947 476 T HN 0.963 nan 8.240 nan 0.000 0.536 477 G N 2.360 111.087 108.800 -0.122 0.000 2.213 477 G HA2 -0.328 3.651 3.960 0.031 0.000 0.226 477 G HA3 -0.328 3.651 3.960 0.031 0.000 0.226 477 G C 1.227 176.028 174.900 -0.165 0.000 0.992 477 G CA 0.605 45.617 45.100 -0.147 0.000 0.632 477 G HN 0.945 nan 8.290 nan 0.000 0.511 478 S N -0.197 115.415 115.700 -0.148 0.000 2.461 478 S HA 0.415 4.903 4.470 0.031 0.000 0.228 478 S C 2.057 176.616 174.600 -0.068 0.000 1.005 478 S CA 1.603 59.735 58.200 -0.113 0.000 0.942 478 S CB 0.263 63.408 63.200 -0.092 0.000 0.776 478 S HN 2.381 nan 8.310 nan 0.000 0.514 479 G N 0.917 109.688 108.800 -0.048 0.000 2.151 479 G HA2 -0.167 3.812 3.960 0.031 0.000 0.140 479 G HA3 -0.167 3.812 3.960 0.031 0.000 0.140 479 G C 0.608 175.530 174.900 0.038 0.000 1.020 479 G CA 0.118 45.213 45.100 -0.008 0.000 0.688 479 G HN 0.429 nan 8.290 nan 0.000 0.500 480 K N -0.111 120.297 120.400 0.015 0.000 2.009 480 K HA -0.073 4.266 4.320 0.031 0.000 0.210 480 K C 2.555 179.163 176.600 0.014 0.000 1.049 480 K CA 2.010 58.306 56.287 0.015 0.000 0.929 480 K CB -0.304 32.203 32.500 0.012 0.000 0.714 480 K HN 0.304 nan 8.250 nan 0.000 0.440 481 T N 1.027 115.600 114.554 0.031 0.000 2.777 481 T HA -0.133 4.236 4.350 0.031 0.000 0.266 481 T C 1.508 176.210 174.700 0.004 0.000 1.040 481 T CA 1.070 63.181 62.100 0.019 0.000 1.141 481 T CB -0.338 68.550 68.868 0.032 0.000 0.868 481 T HN 0.178 nan 8.240 nan 0.000 0.444 482 F N 2.067 121.967 119.950 -0.084 0.000 2.126 482 F HA -0.174 4.370 4.527 0.028 0.000 0.299 482 F C 2.467 178.184 175.800 -0.138 0.000 1.096 482 F CA 1.371 59.312 58.000 -0.099 0.000 1.255 482 F CB -0.742 38.208 39.000 -0.084 0.000 0.997 482 F HN 0.048 nan 8.300 nan 0.000 0.479 483 T N 0.769 115.378 114.554 0.091 0.000 2.746 483 T HA -0.172 4.197 4.350 0.031 0.000 0.267 483 T C 1.934 176.490 174.700 -0.239 0.000 1.039 483 T CA 1.727 63.769 62.100 -0.096 0.000 1.142 483 T CB -0.110 68.645 68.868 -0.188 0.000 0.866 483 T HN 0.152 nan 8.240 nan 0.000 0.444 484 M N -0.100 119.381 119.600 -0.197 0.000 2.334 484 M HA 0.288 4.786 4.480 0.031 0.000 0.266 484 M C 1.579 177.719 176.300 -0.267 0.000 1.082 484 M CA 1.148 56.320 55.300 -0.213 0.000 1.141 484 M CB -0.570 31.954 32.600 -0.125 0.000 1.380 484 M HN 0.196 nan 8.290 nan 0.000 0.440 485 L N -0.654 120.410 121.223 -0.265 0.000 3.135 485 L HA 0.209 4.567 4.340 0.031 0.000 0.279 485 L C 0.216 176.875 176.870 -0.352 0.000 1.200 485 L CA -0.382 54.275 54.840 -0.304 0.000 1.016 485 L CB 0.190 42.114 42.059 -0.226 0.000 1.391 485 L HN 0.160 nan 8.230 nan 0.000 0.588 486 N N 2.283 120.690 118.700 -0.488 0.000 2.359 486 N HA 0.009 4.768 4.740 0.031 0.000 0.261 486 N C -2.384 172.869 175.510 -0.428 0.000 1.267 486 N CA -0.853 51.826 53.050 -0.619 0.000 0.864 486 N CB 0.551 38.322 38.487 -1.195 0.000 1.063 486 N HN -0.137 nan 8.380 nan 0.000 0.474 487 P HA -0.008 nan 4.420 nan 0.000 0.259 487 P C 0.852 178.007 177.300 -0.242 0.000 1.163 487 P CA 1.038 63.991 63.100 -0.244 0.000 0.760 487 P CB 0.249 31.843 31.700 -0.176 0.000 0.762 488 G N 3.940 112.597 108.800 -0.239 0.000 2.708 488 G HA2 -0.308 3.670 3.960 0.031 0.000 0.229 488 G HA3 -0.308 3.670 3.960 0.031 0.000 0.229 488 G C 0.608 175.351 174.900 -0.261 0.000 1.236 488 G CA 0.662 45.629 45.100 -0.221 0.000 0.749 488 G HN 0.608 nan 8.290 nan 0.000 0.515 489 D N 1.036 121.265 120.400 -0.285 0.000 2.469 489 D HA 0.445 5.104 4.640 0.031 0.000 0.213 489 D C 1.355 177.449 176.300 -0.343 0.000 1.135 489 D CA 0.927 54.749 54.000 -0.296 0.000 0.834 489 D CB -0.584 40.090 40.800 -0.210 0.000 1.009 489 D HN 0.918 nan 8.370 nan 0.000 0.507 490 G N 0.733 109.301 108.800 -0.387 0.000 2.732 490 G HA2 0.165 4.144 3.960 0.031 0.000 0.244 490 G HA3 0.165 4.144 3.960 0.031 0.000 0.244 490 G C 1.122 175.805 174.900 -0.362 0.000 1.226 490 G CA -0.514 44.356 45.100 -0.383 0.000 0.860 490 G HN 0.153 nan 8.290 nan 0.000 0.583 491 I N 0.236 120.630 120.570 -0.294 0.000 2.208 491 I HA -0.208 3.981 4.170 0.031 0.000 0.245 491 I C 2.560 178.512 176.117 -0.275 0.000 1.097 491 I CA 1.071 62.246 61.300 -0.209 0.000 1.363 491 I CB -0.193 37.718 38.000 -0.148 0.000 1.051 491 I HN 0.461 nan 8.210 nan 0.000 0.413 492 I N 0.554 120.916 120.570 -0.346 0.000 2.163 492 I HA -0.177 4.012 4.170 0.031 0.000 0.240 492 I C -0.420 175.398 176.117 -0.498 0.000 1.081 492 I CA 1.496 62.522 61.300 -0.457 0.000 1.353 492 I CB -1.642 35.961 38.000 -0.661 0.000 1.054 492 I HN 0.147 nan 8.210 nan 0.000 0.407 493 P HA -0.104 nan 4.420 nan 0.000 0.215 493 P C 1.749 178.764 177.300 -0.476 0.000 1.153 493 P CA 1.510 64.339 63.100 -0.452 0.000 0.853 493 P CB -0.005 31.460 31.700 -0.392 0.000 0.788 494 S N -1.007 114.337 115.700 -0.593 0.000 2.368 494 S HA -0.132 4.356 4.470 0.031 0.000 0.225 494 S C 1.971 176.060 174.600 -0.852 0.000 1.030 494 S CA 1.849 59.497 58.200 -0.920 0.000 0.999 494 S CB -1.447 60.825 63.200 -1.547 0.000 0.844 494 S HN 0.262 nan 8.310 nan 0.000 0.459 495 T N 2.580 116.813 114.554 -0.534 0.000 2.708 495 T HA 0.007 4.375 4.350 0.031 0.000 0.266 495 T C 1.746 176.374 174.700 -0.120 0.000 1.037 495 T CA 1.159 63.212 62.100 -0.079 0.000 1.146 495 T CB -0.414 68.448 68.868 -0.010 0.000 0.865 495 T HN 0.298 nan 8.240 nan 0.000 0.435 496 I N 0.691 121.078 120.570 -0.305 0.000 2.179 496 I HA -0.180 4.009 4.170 0.031 0.000 0.242 496 I C 2.777 178.559 176.117 -0.557 0.000 1.088 496 I CA 0.928 61.946 61.300 -0.469 0.000 1.357 496 I CB -0.357 37.300 38.000 -0.571 0.000 1.051 496 I HN 0.177 nan 8.210 nan 0.000 0.409 497 S N -0.499 114.963 115.700 -0.397 0.000 2.359 497 S HA -0.277 4.211 4.470 0.031 0.000 0.224 497 S C 2.050 176.650 174.600 0.002 0.000 1.035 497 S CA 1.579 59.645 58.200 -0.222 0.000 1.018 497 S CB -0.370 62.712 63.200 -0.196 0.000 0.876 497 S HN 0.487 nan 8.310 nan 0.000 0.448 498 H N 1.127 120.164 119.070 -0.055 0.000 2.321 498 H HA 0.077 4.652 4.556 0.031 0.000 0.300 498 H C 1.881 177.349 175.328 0.235 0.000 1.087 498 H CA 1.754 57.895 56.048 0.155 0.000 1.319 498 H CB -0.489 29.490 29.762 0.361 0.000 1.379 498 H HN 0.357 nan 8.280 nan 0.000 0.501 499 I N -0.566 120.079 120.570 0.124 0.000 2.226 499 I HA -0.283 3.906 4.170 0.031 0.000 0.245 499 I C 1.830 178.080 176.117 0.221 0.000 1.100 499 I CA 0.791 62.141 61.300 0.084 0.000 1.374 499 I CB -0.306 37.715 38.000 0.034 0.000 1.057 499 I HN 0.192 nan 8.210 nan 0.000 0.413 500 F N 1.380 121.332 119.950 0.003 0.000 2.126 500 F HA -0.220 4.327 4.527 0.032 0.000 0.299 500 F C 2.453 178.247 175.800 -0.011 0.000 1.096 500 F CA 1.221 59.220 58.000 -0.002 0.000 1.255 500 F CB -1.278 37.719 39.000 -0.004 0.000 0.997 500 F HN 0.178 nan 8.300 nan 0.000 0.479 501 N N -1.144 117.662 118.700 0.175 0.000 2.166 501 N HA -0.210 4.548 4.740 0.031 0.000 0.186 501 N C 1.937 177.397 175.510 -0.083 0.000 1.019 501 N CA 1.171 54.227 53.050 0.009 0.000 0.856 501 N CB -0.827 37.635 38.487 -0.043 0.000 0.993 501 N HN 0.348 nan 8.380 nan 0.000 0.426 502 W N 1.407 122.632 121.300 -0.125 0.000 2.418 502 W HA 0.142 4.821 4.660 0.031 0.000 0.292 502 W C 2.127 178.552 176.519 -0.156 0.000 1.213 502 W CA 0.146 57.381 57.345 -0.184 0.000 1.283 502 W CB -0.213 29.059 29.460 -0.313 0.000 1.119 502 W HN -0.030 nan 8.180 nan 0.000 0.542 503 I N 0.472 121.106 120.570 0.107 0.000 2.179 503 I HA -0.366 3.822 4.170 0.031 0.000 0.242 503 I C 2.053 178.230 176.117 0.100 0.000 1.088 503 I CA 1.225 62.554 61.300 0.049 0.000 1.357 503 I CB -0.663 37.363 38.000 0.044 0.000 1.051 503 I HN -0.002 nan 8.210 nan 0.000 0.409 504 N N 0.968 119.697 118.700 0.049 0.000 2.166 504 N HA -0.224 4.535 4.740 0.031 0.000 0.186 504 N C 1.772 177.304 175.510 0.038 0.000 1.019 504 N CA 1.187 54.253 53.050 0.027 0.000 0.856 504 N CB -0.325 38.157 38.487 -0.009 0.000 0.993 504 N HN 0.399 nan 8.380 nan 0.000 0.426 505 K N 1.145 121.554 120.400 0.014 0.000 2.057 505 K HA 0.000 4.339 4.320 0.031 0.000 0.206 505 K C 1.877 178.544 176.600 0.112 0.000 1.050 505 K CA 0.642 56.928 56.287 -0.002 0.000 0.935 505 K CB -0.091 32.312 32.500 -0.161 0.000 0.715 505 K HN 0.105 nan 8.250 nan 0.000 0.439 506 L N 0.958 122.303 121.223 0.203 0.000 2.362 506 L HA -0.099 4.260 4.340 0.031 0.000 0.219 506 L C 2.257 179.329 176.870 0.336 0.000 1.134 506 L CA 0.782 55.805 54.840 0.306 0.000 0.807 506 L CB -0.166 42.086 42.059 0.322 0.000 0.927 506 L HN 0.162 nan 8.230 nan 0.000 0.447 507 K N -0.096 120.447 120.400 0.238 0.000 2.097 507 K HA -0.166 4.172 4.320 0.031 0.000 0.206 507 K C 1.974 178.660 176.600 0.144 0.000 1.049 507 K CA 1.868 58.270 56.287 0.191 0.000 0.933 507 K CB -0.247 32.324 32.500 0.118 0.000 0.717 507 K HN 0.384 nan 8.250 nan 0.000 0.442 508 T N -1.056 113.571 114.554 0.123 0.000 3.155 508 T HA -0.015 4.353 4.350 0.031 0.000 0.264 508 T C 0.975 175.739 174.700 0.107 0.000 1.160 508 T CA 0.732 62.886 62.100 0.090 0.000 1.075 508 T CB -0.084 68.824 68.868 0.067 0.000 0.921 508 T HN 0.117 nan 8.240 nan 0.000 0.533 509 K N -0.040 120.459 120.400 0.166 0.000 2.469 509 K HA 0.462 4.801 4.320 0.031 0.000 0.204 509 K C 1.297 177.950 176.600 0.088 0.000 1.047 509 K CA 0.065 56.457 56.287 0.175 0.000 1.072 509 K CB 0.731 33.421 32.500 0.317 0.000 0.863 509 K HN 0.300 nan 8.250 nan 0.000 0.530 510 G N 1.006 109.835 108.800 0.047 0.000 2.176 510 G HA2 -0.250 3.728 3.960 0.031 0.000 0.253 510 G HA3 -0.250 3.728 3.960 0.031 0.000 0.253 510 G C -0.461 174.347 174.900 -0.154 0.000 0.979 510 G CA -0.279 44.772 45.100 -0.081 0.000 0.641 510 G HN 0.285 nan 8.290 nan 0.000 0.530 511 W N 0.683 121.995 121.300 0.019 0.000 2.315 511 W HA 0.588 5.267 4.660 0.032 0.000 0.316 511 W C -0.063 176.451 176.519 -0.008 0.000 1.211 511 W CA -0.208 57.128 57.345 -0.015 0.000 1.201 511 W CB 1.195 30.739 29.460 0.141 0.000 1.184 511 W HN 0.079 nan 8.180 nan 0.000 0.544 512 D N 3.160 123.657 120.400 0.161 0.000 2.505 512 D HA 0.246 4.904 4.640 0.031 0.000 0.250 512 D C -1.633 174.681 176.300 0.022 0.000 1.164 512 D CA -0.657 53.405 54.000 0.103 0.000 0.870 512 D CB 0.441 41.249 40.800 0.013 0.000 1.160 512 D HN 0.160 nan 8.370 nan 0.000 0.549 513 Y N 2.230 122.620 120.300 0.150 0.000 2.387 513 Y HA 0.455 5.024 4.550 0.031 0.000 0.336 513 Y C 0.527 176.478 175.900 0.084 0.000 1.067 513 Y CA -0.665 57.506 58.100 0.118 0.000 1.114 513 Y CB 1.592 40.099 38.460 0.079 0.000 1.208 513 Y HN -0.036 nan 8.280 nan 0.000 0.458 514 K N 2.686 123.232 120.400 0.243 0.000 2.324 514 K HA 0.646 4.985 4.320 0.031 0.000 0.253 514 K C -1.455 175.262 176.600 0.196 0.000 0.932 514 K CA -0.790 55.604 56.287 0.179 0.000 0.799 514 K CB 2.432 35.018 32.500 0.144 0.000 1.154 514 K HN 0.390 nan 8.250 nan 0.000 0.425 515 V N 2.683 122.708 119.914 0.184 0.000 2.487 515 V HA 0.420 4.558 4.120 0.031 0.000 0.298 515 V C -0.373 175.833 176.094 0.186 0.000 1.028 515 V CA -1.028 61.391 62.300 0.197 0.000 0.860 515 V CB 1.508 33.493 31.823 0.269 0.000 0.991 515 V HN 0.954 nan 8.190 nan 0.000 0.427 516 N N 2.656 121.469 118.700 0.187 0.000 2.357 516 N HA 0.860 5.618 4.740 0.031 0.000 0.284 516 N C -0.784 174.829 175.510 0.172 0.000 1.236 516 N CA -0.750 52.408 53.050 0.179 0.000 0.774 516 N CB 2.417 41.013 38.487 0.180 0.000 1.534 516 N HN 0.837 nan 8.380 nan 0.000 0.478 517 C N -0.960 118.399 119.300 0.098 0.000 3.236 517 C HA 0.861 5.339 4.460 0.031 0.000 0.312 517 C C -1.336 173.593 174.990 -0.102 0.000 1.374 517 C CA -0.666 58.325 59.018 -0.046 0.000 1.455 517 C CB 0.980 28.645 27.740 -0.125 0.000 1.834 517 C HN 0.923 nan 8.230 nan 0.000 0.460 518 E N 0.046 120.100 120.200 -0.244 0.000 2.383 518 E HA 0.710 5.079 4.350 0.031 0.000 0.275 518 E C -1.715 174.704 176.600 -0.301 0.000 0.918 518 E CA -0.216 56.079 56.400 -0.175 0.000 0.764 518 E CB 2.134 31.807 29.700 -0.045 0.000 1.252 518 E HN 0.603 nan 8.360 nan 0.000 0.449 519 F N 3.557 123.286 119.950 -0.368 0.000 2.553 519 F HA 0.563 5.107 4.527 0.029 0.000 0.335 519 F C -1.377 174.341 175.800 -0.137 0.000 1.148 519 F CA -1.285 56.524 58.000 -0.318 0.000 0.963 519 F CB 0.413 39.265 39.000 -0.246 0.000 1.217 519 F HN 0.488 nan 8.300 nan 0.000 0.441 520 I N 1.901 122.313 120.570 -0.263 0.000 3.067 520 I HA 0.726 4.915 4.170 0.031 0.000 0.312 520 I C -1.257 174.665 176.117 -0.325 0.000 1.073 520 I CA -0.881 60.245 61.300 -0.291 0.000 1.016 520 I CB 2.323 40.231 38.000 -0.154 0.000 1.227 520 I HN 0.579 nan 8.210 nan 0.000 0.456 521 E N 2.850 122.927 120.200 -0.204 0.000 2.317 521 E HA 0.579 4.947 4.350 0.031 0.000 0.270 521 E C -1.866 174.739 176.600 0.008 0.000 0.885 521 E CA -0.844 55.491 56.400 -0.108 0.000 0.760 521 E CB 2.631 32.261 29.700 -0.118 0.000 1.227 521 E HN 0.737 nan 8.360 nan 0.000 0.434 522 I N 4.204 124.816 120.570 0.069 0.000 2.382 522 I HA 0.273 4.461 4.170 0.031 0.000 0.285 522 I C -1.427 174.734 176.117 0.075 0.000 1.007 522 I CA -0.889 60.471 61.300 0.100 0.000 1.142 522 I CB 1.099 39.203 38.000 0.173 0.000 1.289 522 I HN 0.505 nan 8.210 nan 0.000 0.453 523 Y N 7.144 127.411 120.300 -0.055 0.000 2.338 523 Y HA 0.355 4.920 4.550 0.026 0.000 0.333 523 Y C 0.407 176.282 175.900 -0.042 0.000 0.968 523 Y CA -1.235 56.809 58.100 -0.094 0.000 1.123 523 Y CB 0.866 39.305 38.460 -0.035 0.000 1.165 523 Y HN 0.602 nan 8.280 nan 0.000 0.452 524 N N 4.879 123.254 118.700 -0.542 0.000 2.735 524 N HA -0.204 4.554 4.740 0.031 0.000 0.248 524 N C -0.368 175.027 175.510 -0.192 0.000 1.083 524 N CA 1.528 54.309 53.050 -0.449 0.000 0.703 524 N CB -0.600 37.500 38.487 -0.644 0.000 1.005 524 N HN 0.849 nan 8.380 nan 0.000 0.550 525 E N -2.954 117.187 120.200 -0.098 0.000 3.286 525 E HA -0.247 4.122 4.350 0.031 0.000 0.292 525 E C -0.539 176.073 176.600 0.020 0.000 0.928 525 E CA 0.927 57.322 56.400 -0.008 0.000 0.982 525 E CB -1.995 27.700 29.700 -0.009 0.000 1.500 525 E HN 0.752 nan 8.360 nan 0.000 0.441 526 N N -0.112 118.599 118.700 0.019 0.000 2.314 526 N HA 0.533 5.291 4.740 0.031 0.000 0.304 526 N C -0.008 175.558 175.510 0.093 0.000 1.073 526 N CA -0.654 52.432 53.050 0.061 0.000 0.822 526 N CB 1.570 40.091 38.487 0.058 0.000 1.280 526 N HN -0.064 nan 8.380 nan 0.000 0.489 527 I N 1.996 122.628 120.570 0.104 0.000 2.428 527 I HA 0.266 4.455 4.170 0.031 0.000 0.289 527 I C -0.467 175.692 176.117 0.071 0.000 1.019 527 I CA -0.559 60.782 61.300 0.069 0.000 1.351 527 I CB 1.022 39.048 38.000 0.044 0.000 1.412 527 I HN 0.122 nan 8.210 nan 0.000 0.513 528 V N 4.790 124.699 119.914 -0.009 0.000 2.638 528 V HA 0.199 4.337 4.120 0.031 0.000 0.306 528 V C -0.502 175.497 176.094 -0.158 0.000 1.052 528 V CA -0.733 61.556 62.300 -0.018 0.000 0.885 528 V CB 2.118 33.970 31.823 0.049 0.000 0.999 528 V HN 0.615 nan 8.190 nan 0.000 0.424 529 D N 3.591 123.878 120.400 -0.188 0.000 2.336 529 D HA 0.235 4.893 4.640 0.031 0.000 0.249 529 D C 0.862 177.099 176.300 -0.104 0.000 1.213 529 D CA 0.069 53.958 54.000 -0.186 0.000 0.870 529 D CB 1.189 41.904 40.800 -0.141 0.000 1.076 529 D HN 0.466 nan 8.370 nan 0.000 0.483 530 L N 3.208 124.334 121.223 -0.162 0.000 2.552 530 L HA 0.064 4.423 4.340 0.031 0.000 0.227 530 L C 0.951 177.831 176.870 0.015 0.000 1.146 530 L CA 0.348 55.107 54.840 -0.134 0.000 0.858 530 L CB -0.160 41.651 42.059 -0.413 0.000 0.969 530 L HN 0.323 nan 8.230 nan 0.000 0.451 547 H N 3.169 122.248 119.070 0.015 0.000 2.792 547 H HA 0.383 4.958 4.556 0.031 0.000 0.298 547 H C -0.765 174.573 175.328 0.018 0.000 1.042 547 H CA -0.514 55.543 56.048 0.015 0.000 1.300 547 H CB 1.332 31.105 29.762 0.018 0.000 1.431 547 H HN 0.572 nan 8.280 nan 0.000 0.496 548 E N 2.851 123.119 120.200 0.114 0.000 2.195 548 E HA 0.375 4.744 4.350 0.031 0.000 0.271 548 E C 0.060 176.683 176.600 0.039 0.000 0.923 548 E CA -0.843 55.600 56.400 0.071 0.000 0.790 548 E CB 2.496 32.223 29.700 0.044 0.000 1.155 548 E HN 0.447 nan 8.360 nan 0.000 0.402 549 I N 3.285 123.864 120.570 0.015 0.000 2.396 549 I HA 0.121 4.309 4.170 0.031 0.000 0.289 549 I C 0.269 176.280 176.117 -0.176 0.000 1.056 549 I CA -0.054 61.178 61.300 -0.113 0.000 1.365 549 I CB 0.272 38.169 38.000 -0.172 0.000 1.407 549 I HN 0.206 nan 8.210 nan 0.000 0.509 550 R N 5.932 126.316 120.500 -0.193 0.000 2.275 550 R HA 0.353 4.711 4.340 0.031 0.000 0.326 550 R C -0.845 175.380 176.300 -0.125 0.000 0.973 550 R CA -0.788 55.241 56.100 -0.117 0.000 0.854 550 R CB 0.975 31.256 30.300 -0.032 0.000 1.156 550 R HN 0.497 nan 8.270 nan 0.000 0.487 551 H N 1.363 120.448 119.070 0.026 0.000 2.604 551 H HA 0.096 4.670 4.556 0.029 0.000 0.306 551 H C -0.400 175.021 175.328 0.156 0.000 1.075 551 H CA -0.401 55.706 56.048 0.097 0.000 1.357 551 H CB 1.340 31.081 29.762 -0.035 0.000 1.426 551 H HN 0.364 nan 8.280 nan 0.000 0.470 552 D N 2.913 123.492 120.400 0.297 0.000 2.456 552 D HA 0.055 4.713 4.640 0.031 0.000 0.219 552 D C 0.873 177.197 176.300 0.040 0.000 1.126 552 D CA -0.250 53.816 54.000 0.110 0.000 0.890 552 D CB 0.614 41.419 40.800 0.008 0.000 1.025 552 D HN 0.445 nan 8.370 nan 0.000 0.511 553 Q N 1.777 121.626 119.800 0.082 0.000 2.297 553 Q HA -0.178 4.180 4.340 0.031 0.000 0.208 553 Q C 1.397 177.345 176.000 -0.087 0.000 0.981 553 Q CA 1.282 57.099 55.803 0.022 0.000 0.876 553 Q CB 0.215 28.992 28.738 0.065 0.000 0.921 553 Q HN 0.608 nan 8.270 nan 0.000 0.446 554 E N -0.717 119.437 120.200 -0.076 0.000 2.006 554 E HA -0.147 4.221 4.350 0.031 0.000 0.192 554 E C 1.695 178.209 176.600 -0.143 0.000 0.993 554 E CA 1.893 58.238 56.400 -0.093 0.000 0.808 554 E CB -0.001 29.655 29.700 -0.073 0.000 0.764 554 E HN 0.422 nan 8.360 nan 0.000 0.449 555 T N -2.303 112.149 114.554 -0.170 0.000 3.081 555 T HA 0.125 4.493 4.350 0.031 0.000 0.255 555 T C 0.705 175.231 174.700 -0.291 0.000 1.113 555 T CA 0.508 62.486 62.100 -0.204 0.000 1.082 555 T CB -0.074 68.665 68.868 -0.215 0.000 0.939 555 T HN 0.173 nan 8.240 nan 0.000 0.506 556 K N 1.748 121.875 120.400 -0.455 0.000 3.125 556 K HA -0.142 4.197 4.320 0.031 0.000 0.268 556 K C -0.036 176.070 176.600 -0.823 0.000 1.078 556 K CA 0.993 56.677 56.287 -1.005 0.000 0.775 556 K CB -2.128 29.963 32.500 -0.681 0.000 1.253 556 K HN 0.857 nan 8.250 nan 0.000 0.486 557 T N -3.822 110.522 114.554 -0.350 0.000 2.930 557 T HA 0.787 5.155 4.350 0.031 0.000 0.290 557 T C -0.099 174.768 174.700 0.278 0.000 1.052 557 T CA -0.637 61.477 62.100 0.024 0.000 1.017 557 T CB 2.299 71.135 68.868 -0.055 0.000 1.137 557 T HN -0.019 nan 8.240 nan 0.000 0.511 558 T N 1.710 116.443 114.554 0.298 0.000 2.893 558 T HA 0.777 5.145 4.350 0.031 0.000 0.293 558 T C -0.404 174.363 174.700 0.111 0.000 1.027 558 T CA -0.773 61.474 62.100 0.245 0.000 0.988 558 T CB 1.768 70.813 68.868 0.296 0.000 1.043 558 T HN 1.119 nan 8.240 nan 0.000 0.461 559 T N -0.451 114.117 114.554 0.023 0.000 2.865 559 T HA 0.832 5.200 4.350 0.031 0.000 0.294 559 T C -0.994 173.698 174.700 -0.013 0.000 1.119 559 T CA -0.892 61.216 62.100 0.012 0.000 1.007 559 T CB 1.107 69.969 68.868 -0.011 0.000 1.225 559 T HN 0.488 nan 8.240 nan 0.000 0.515 560 I N 2.104 122.681 120.570 0.012 0.000 2.447 560 I HA 0.356 4.545 4.170 0.031 0.000 0.287 560 I C 0.713 176.864 176.117 0.057 0.000 1.023 560 I CA -0.942 60.370 61.300 0.020 0.000 1.083 560 I CB 2.291 40.295 38.000 0.007 0.000 1.245 560 I HN 0.968 nan 8.210 nan 0.000 0.434 561 T N 1.945 116.545 114.554 0.076 0.000 2.932 561 T HA 0.095 4.463 4.350 0.031 0.000 0.312 561 T C 0.801 175.615 174.700 0.190 0.000 1.071 561 T CA -0.247 61.908 62.100 0.092 0.000 1.128 561 T CB 0.385 69.288 68.868 0.058 0.000 0.984 561 T HN 0.731 nan 8.240 nan 0.000 0.549 562 N N -0.500 118.284 118.700 0.139 0.000 2.714 562 N HA -0.141 4.618 4.740 0.031 0.000 0.250 562 N C -0.660 175.020 175.510 0.283 0.000 1.117 562 N CA 0.608 53.763 53.050 0.174 0.000 0.719 562 N CB -1.592 36.944 38.487 0.081 0.000 1.081 562 N HN 0.603 nan 8.380 nan 0.000 0.557 563 V N 1.198 121.201 119.914 0.148 0.000 2.398 563 V HA 0.216 4.354 4.120 0.031 0.000 0.286 563 V C 0.834 176.946 176.094 0.029 0.000 1.026 563 V CA -0.491 61.819 62.300 0.017 0.000 0.868 563 V CB 1.934 33.707 31.823 -0.083 0.000 0.982 563 V HN 0.122 nan 8.190 nan 0.000 0.443 564 T N 3.915 118.482 114.554 0.022 0.000 2.908 564 T HA 0.147 4.516 4.350 0.031 0.000 0.301 564 T C 0.212 174.925 174.700 0.022 0.000 1.019 564 T CA 0.560 62.677 62.100 0.029 0.000 1.152 564 T CB 0.562 69.447 68.868 0.029 0.000 0.966 564 T HN 0.693 nan 8.240 nan 0.000 0.540 565 S N 1.534 117.255 115.700 0.036 0.000 2.521 565 S HA 0.596 5.085 4.470 0.031 0.000 0.295 565 S C -0.725 173.906 174.600 0.051 0.000 1.098 565 S CA -0.831 57.397 58.200 0.046 0.000 0.999 565 S CB 0.503 63.743 63.200 0.067 0.000 1.034 565 S HN 0.862 nan 8.310 nan 0.000 0.483 566 C N 4.038 123.370 119.300 0.054 0.000 2.507 566 C HA 0.578 5.057 4.460 0.031 0.000 0.319 566 C C 0.007 175.050 174.990 0.087 0.000 1.208 566 C CA -1.204 57.853 59.018 0.065 0.000 1.619 566 C CB 1.087 28.863 27.740 0.061 0.000 2.230 566 C HN 0.863 nan 8.230 nan 0.000 0.492 567 K N 1.332 121.785 120.400 0.088 0.000 2.295 567 K HA 0.465 4.804 4.320 0.031 0.000 0.270 567 K C -0.880 175.796 176.600 0.126 0.000 1.011 567 K CA 0.041 56.390 56.287 0.105 0.000 0.953 567 K CB 0.510 33.061 32.500 0.084 0.000 0.956 567 K HN 0.554 nan 8.250 nan 0.000 0.477 568 L N 3.745 125.070 121.223 0.169 0.000 2.356 568 L HA 0.217 4.576 4.340 0.031 0.000 0.264 568 L C 0.321 177.324 176.870 0.220 0.000 1.029 568 L CA 0.003 54.995 54.840 0.253 0.000 0.897 568 L CB 0.668 42.932 42.059 0.343 0.000 1.256 568 L HN 0.761 nan 8.230 nan 0.000 0.444 569 E N 0.463 120.728 120.200 0.108 0.000 2.601 569 E HA 0.122 4.490 4.350 0.031 0.000 0.219 569 E C 0.013 176.576 176.600 -0.062 0.000 0.964 569 E CA -0.086 56.296 56.400 -0.030 0.000 1.050 569 E CB 1.135 30.830 29.700 -0.008 0.000 1.068 569 E HN 0.517 nan 8.360 nan 0.000 0.496 570 S N -0.136 115.598 115.700 0.056 0.000 2.564 570 S HA 0.278 4.767 4.470 0.031 0.000 0.274 570 S C 0.336 175.050 174.600 0.189 0.000 1.124 570 S CA -0.895 57.346 58.200 0.068 0.000 0.869 570 S CB 1.949 65.176 63.200 0.045 0.000 1.105 570 S HN 0.024 nan 8.310 nan 0.000 0.472 571 E N 0.749 121.053 120.200 0.173 0.000 2.274 571 E HA -0.112 4.257 4.350 0.031 0.000 0.194 571 E C 0.950 177.599 176.600 0.082 0.000 0.996 571 E CA 1.061 57.562 56.400 0.169 0.000 0.840 571 E CB -0.108 29.662 29.700 0.117 0.000 0.772 571 E HN 0.712 nan 8.360 nan 0.000 0.491 572 E N 0.568 120.806 120.200 0.065 0.000 2.072 572 E HA -0.170 4.199 4.350 0.031 0.000 0.191 572 E C 1.791 178.416 176.600 0.042 0.000 0.985 572 E CA 0.903 57.326 56.400 0.039 0.000 0.801 572 E CB -0.076 29.642 29.700 0.031 0.000 0.750 572 E HN 0.113 nan 8.360 nan 0.000 0.452 573 M N 0.079 119.718 119.600 0.064 0.000 2.132 573 M HA -0.075 4.423 4.480 0.031 0.000 0.263 573 M C 1.862 178.200 176.300 0.063 0.000 1.065 573 M CA 1.189 56.529 55.300 0.067 0.000 1.122 573 M CB -0.209 32.443 32.600 0.086 0.000 1.365 573 M HN 0.015 nan 8.290 nan 0.000 0.411 574 V N 0.339 120.296 119.914 0.072 0.000 2.287 574 V HA -0.278 3.860 4.120 0.031 0.000 0.248 574 V C 2.388 178.464 176.094 -0.030 0.000 1.053 574 V CA 2.046 64.355 62.300 0.016 0.000 1.027 574 V CB -0.894 30.911 31.823 -0.031 0.000 0.646 574 V HN 0.497 nan 8.190 nan 0.000 0.447 575 E N 0.232 120.419 120.200 -0.021 0.000 2.033 575 E HA -0.242 4.127 4.350 0.031 0.000 0.199 575 E C 2.204 178.785 176.600 -0.032 0.000 1.011 575 E CA 2.249 58.626 56.400 -0.040 0.000 0.815 575 E CB -0.277 29.410 29.700 -0.022 0.000 0.755 575 E HN 0.723 nan 8.360 nan 0.000 0.451 576 I N -0.854 119.712 120.570 -0.006 0.000 2.286 576 I HA -0.236 3.953 4.170 0.031 0.000 0.248 576 I C 2.433 178.556 176.117 0.009 0.000 1.115 576 I CA 1.312 62.614 61.300 0.003 0.000 1.392 576 I CB -0.745 37.265 38.000 0.017 0.000 1.065 576 I HN 0.039 nan 8.210 nan 0.000 0.418 577 I N 1.330 121.912 120.570 0.021 0.000 2.202 577 I HA -0.238 3.950 4.170 0.031 0.000 0.242 577 I C 2.681 178.796 176.117 -0.004 0.000 1.091 577 I CA 1.422 62.749 61.300 0.046 0.000 1.368 577 I CB -0.241 37.818 38.000 0.098 0.000 1.058 577 I HN 0.195 nan 8.210 nan 0.000 0.410 578 L N 0.240 121.418 121.223 -0.076 0.000 2.291 578 L HA -0.150 4.209 4.340 0.031 0.000 0.214 578 L C 2.515 179.304 176.870 -0.135 0.000 1.120 578 L CA 0.983 55.714 54.840 -0.181 0.000 0.799 578 L CB -0.448 41.460 42.059 -0.252 0.000 0.925 578 L HN 0.207 nan 8.230 nan 0.000 0.446 579 K N 0.445 120.799 120.400 -0.078 0.000 2.062 579 K HA -0.188 4.151 4.320 0.031 0.000 0.205 579 K C 2.123 178.710 176.600 -0.022 0.000 1.051 579 K CA 1.042 57.296 56.287 -0.054 0.000 0.941 579 K CB 0.134 32.612 32.500 -0.036 0.000 0.719 579 K HN 0.089 nan 8.250 nan 0.000 0.440 580 K N 0.935 121.339 120.400 0.006 0.000 2.062 580 K HA -0.051 4.287 4.320 0.031 0.000 0.205 580 K C 1.902 178.556 176.600 0.090 0.000 1.051 580 K CA 1.262 57.579 56.287 0.050 0.000 0.941 580 K CB -0.122 32.423 32.500 0.076 0.000 0.719 580 K HN 0.062 nan 8.250 nan 0.000 0.440 581 A N 1.097 123.949 122.820 0.054 0.000 1.877 581 A HA -0.224 4.115 4.320 0.031 0.000 0.216 581 A C 2.086 179.712 177.584 0.072 0.000 1.186 581 A CA 2.021 54.101 52.037 0.071 0.000 0.620 581 A CB -1.045 17.719 19.000 -0.394 0.000 0.822 581 A HN 0.494 nan 8.150 nan 0.000 0.443 582 N N -0.385 118.294 118.700 -0.036 0.000 2.058 582 N HA -0.170 4.589 4.740 0.031 0.000 0.191 582 N C 1.666 177.184 175.510 0.012 0.000 1.037 582 N CA 1.809 54.838 53.050 -0.036 0.000 0.848 582 N CB -0.276 38.157 38.487 -0.090 0.000 1.021 582 N HN 0.265 nan 8.380 nan 0.000 0.422 583 K N 0.517 120.927 120.400 0.016 0.000 2.113 583 K HA 0.009 4.348 4.320 0.031 0.000 0.208 583 K C 1.921 178.549 176.600 0.046 0.000 1.047 583 K CA 0.957 57.259 56.287 0.024 0.000 0.928 583 K CB -0.471 32.041 32.500 0.020 0.000 0.716 583 K HN 0.263 nan 8.250 nan 0.000 0.446 584 L N -0.146 121.128 121.223 0.084 0.000 2.072 584 L HA -0.134 4.225 4.340 0.031 0.000 0.205 584 L C 2.124 179.050 176.870 0.093 0.000 1.079 584 L CA 1.059 55.958 54.840 0.099 0.000 0.752 584 L CB -0.189 41.967 42.059 0.163 0.000 0.906 584 L HN 0.080 nan 8.230 nan 0.000 0.436 585 R N -1.137 119.433 120.500 0.116 0.000 2.206 585 R HA 0.209 4.567 4.340 0.031 0.000 0.198 585 R C 1.171 177.504 176.300 0.054 0.000 0.986 585 R CA 0.063 56.221 56.100 0.096 0.000 1.029 585 R CB -0.406 29.987 30.300 0.155 0.000 0.966 585 R HN 0.090 nan 8.270 nan 0.000 0.487 586 S N 1.143 116.867 115.700 0.039 0.000 2.596 586 S HA 0.112 4.601 4.470 0.031 0.000 0.260 586 S C -0.079 174.535 174.600 0.023 0.000 1.336 586 S CA -0.001 58.214 58.200 0.025 0.000 0.993 586 S CB 0.673 63.878 63.200 0.009 0.000 0.923 586 S HN 0.256 nan 8.310 nan 0.000 0.567 587 T N 2.305 116.872 114.554 0.023 0.000 2.794 587 T HA 0.652 5.020 4.350 0.031 0.000 0.304 587 T C -0.304 174.405 174.700 0.014 0.000 0.973 587 T CA -0.555 61.555 62.100 0.016 0.000 0.972 587 T CB 0.598 69.475 68.868 0.014 0.000 0.952 587 T HN 0.633 nan 8.240 nan 0.000 0.509 588 A N 2.307 125.134 122.820 0.011 0.000 2.454 588 A HA 0.750 5.088 4.320 0.031 0.000 0.302 588 A C 1.197 178.784 177.584 0.005 0.000 1.079 588 A CA -0.859 51.183 52.037 0.008 0.000 0.731 588 A CB 1.184 20.188 19.000 0.007 0.000 1.299 588 A HN 0.543 nan 8.150 nan 0.000 0.413 589 S N 0.370 116.073 115.700 0.004 0.000 2.369 589 S HA -0.195 4.294 4.470 0.031 0.000 0.225 589 S C 1.606 176.207 174.600 0.001 0.000 1.043 589 S CA 2.486 60.687 58.200 0.002 0.000 1.074 589 S CB -0.597 62.604 63.200 0.001 0.000 0.962 589 S HN 1.234 nan 8.310 nan 0.000 0.433 590 T N -0.095 114.460 114.554 0.000 0.000 3.393 590 T HA 0.641 5.010 4.350 0.031 0.000 0.248 590 T C -0.088 174.612 174.700 -0.001 0.000 0.992 590 T CA 0.049 62.147 62.100 -0.002 0.000 0.929 590 T CB -0.292 68.575 68.868 -0.002 0.000 1.065 590 T HN 0.364 nan 8.240 nan 0.000 0.597 591 A N 1.256 124.078 122.820 0.002 0.000 2.324 591 A HA 0.649 4.988 4.320 0.031 0.000 0.330 591 A C 0.673 178.259 177.584 0.004 0.000 1.165 591 A CA -0.897 51.144 52.037 0.006 0.000 0.813 591 A CB 1.024 20.031 19.000 0.012 0.000 1.197 591 A HN 0.504 nan 8.150 nan 0.000 0.484 592 S N 2.173 117.876 115.700 0.005 0.000 3.983 592 S HA 0.013 4.502 4.470 0.031 0.000 0.194 592 S C 0.862 175.479 174.600 0.028 0.000 1.464 592 S CA -0.239 57.965 58.200 0.007 0.000 1.021 592 S CB -0.823 62.368 63.200 -0.015 0.000 1.424 592 S HN 0.799 nan 8.310 nan 0.000 0.473 593 N N 2.126 120.834 118.700 0.014 0.000 2.166 593 N HA -0.251 4.508 4.740 0.031 0.000 0.186 593 N C 1.352 176.859 175.510 -0.004 0.000 1.019 593 N CA 1.248 54.302 53.050 0.007 0.000 0.856 593 N CB -0.301 38.188 38.487 0.003 0.000 0.993 593 N HN 0.630 nan 8.380 nan 0.000 0.426 594 E N 0.446 120.647 120.200 0.003 0.000 2.033 594 E HA -0.279 4.090 4.350 0.031 0.000 0.199 594 E C 2.080 178.669 176.600 -0.019 0.000 1.011 594 E CA 1.599 57.997 56.400 -0.003 0.000 0.815 594 E CB -0.200 29.505 29.700 0.008 0.000 0.755 594 E HN 0.520 nan 8.360 nan 0.000 0.451 595 H N -0.315 118.682 119.070 -0.122 0.000 2.293 595 H HA -0.051 4.527 4.556 0.037 0.000 0.300 595 H C 2.108 177.319 175.328 -0.195 0.000 1.082 595 H CA 2.205 58.117 56.048 -0.227 0.000 1.308 595 H CB -0.243 29.354 29.762 -0.275 0.000 1.375 595 H HN 0.046 nan 8.280 nan 0.000 0.495 596 S N -0.470 115.165 115.700 -0.108 0.000 2.387 596 S HA -0.242 4.247 4.470 0.031 0.000 0.230 596 S C 2.333 176.860 174.600 -0.121 0.000 1.035 596 S CA 1.358 59.491 58.200 -0.112 0.000 1.014 596 S CB -0.553 62.641 63.200 -0.011 0.000 0.836 596 S HN 0.736 nan 8.310 nan 0.000 0.466 597 S N 1.106 116.748 115.700 -0.097 0.000 2.453 597 S HA 0.052 4.541 4.470 0.031 0.000 0.231 597 S C 1.433 175.974 174.600 -0.098 0.000 1.005 597 S CA 0.396 58.549 58.200 -0.079 0.000 0.949 597 S CB -0.105 63.060 63.200 -0.058 0.000 0.774 597 S HN 0.252 nan 8.310 nan 0.000 0.510 598 R N 1.715 122.127 120.500 -0.147 0.000 2.468 598 R HA 0.350 4.709 4.340 0.031 0.000 0.280 598 R C 0.142 176.367 176.300 -0.124 0.000 0.963 598 R CA 0.297 56.334 56.100 -0.106 0.000 1.083 598 R CB 0.082 30.369 30.300 -0.023 0.000 1.200 598 R HN 0.656 nan 8.270 nan 0.000 0.541 599 S N -0.615 114.956 115.700 -0.216 0.000 2.627 599 S HA 0.502 4.990 4.470 0.031 0.000 0.283 599 S C -0.714 173.802 174.600 -0.139 0.000 1.127 599 S CA -0.932 57.136 58.200 -0.219 0.000 0.863 599 S CB 2.007 65.031 63.200 -0.294 0.000 1.121 599 S HN 0.129 nan 8.310 nan 0.000 0.479 600 H N 1.466 120.548 119.070 0.021 0.000 2.473 600 H HA 0.672 5.239 4.556 0.019 0.000 0.327 600 H C 0.103 175.447 175.328 0.026 0.000 1.105 600 H CA -0.441 55.636 56.048 0.047 0.000 1.280 600 H CB 1.449 31.268 29.762 0.094 0.000 1.450 600 H HN 0.823 nan 8.280 nan 0.000 0.492 601 S N 2.654 118.459 115.700 0.176 0.000 2.482 601 S HA 0.658 5.146 4.470 0.031 0.000 0.303 601 S C -0.505 174.213 174.600 0.197 0.000 1.091 601 S CA -0.808 57.443 58.200 0.085 0.000 1.057 601 S CB 0.754 64.008 63.200 0.090 0.000 1.031 601 S HN 0.368 nan 8.310 nan 0.000 0.485 602 I N 3.112 123.778 120.570 0.161 0.000 2.447 602 I HA 0.434 4.622 4.170 0.031 0.000 0.287 602 I C -1.033 175.293 176.117 0.348 0.000 1.023 602 I CA -0.413 61.018 61.300 0.218 0.000 1.083 602 I CB 1.523 39.596 38.000 0.121 0.000 1.245 602 I HN 0.727 nan 8.210 nan 0.000 0.434 603 F N 7.326 127.421 119.950 0.241 0.000 2.361 603 F HA 0.619 5.163 4.527 0.028 0.000 0.364 603 F C -0.228 175.582 175.800 0.018 0.000 1.120 603 F CA -0.479 57.624 58.000 0.172 0.000 1.102 603 F CB 0.573 39.535 39.000 -0.063 0.000 1.183 603 F HN 0.244 nan 8.300 nan 0.000 0.476 604 I N 7.471 127.941 120.570 -0.166 0.000 2.377 604 I HA 0.387 4.576 4.170 0.031 0.000 0.293 604 I C -0.604 175.339 176.117 -0.289 0.000 0.987 604 I CA -0.606 60.581 61.300 -0.189 0.000 1.185 604 I CB 1.548 39.430 38.000 -0.197 0.000 1.341 604 I HN 0.392 nan 8.210 nan 0.000 0.455 605 I N 5.376 125.785 120.570 -0.269 0.000 2.447 605 I HA 0.334 4.522 4.170 0.031 0.000 0.287 605 I C -0.621 175.289 176.117 -0.345 0.000 1.023 605 I CA -0.625 60.552 61.300 -0.205 0.000 1.083 605 I CB 1.375 39.374 38.000 -0.001 0.000 1.245 605 I HN 0.485 nan 8.210 nan 0.000 0.434 606 H N 7.083 126.142 119.070 -0.017 0.000 2.459 606 H HA 0.539 5.114 4.556 0.031 0.000 0.332 606 H C -0.837 174.390 175.328 -0.168 0.000 1.094 606 H CA -0.644 55.317 56.048 -0.146 0.000 1.224 606 H CB 2.142 31.875 29.762 -0.049 0.000 1.449 606 H HN 0.361 nan 8.280 nan 0.000 0.484 607 L N 2.316 123.421 121.223 -0.197 0.000 2.316 607 L HA 0.263 4.621 4.340 0.031 0.000 0.280 607 L C 0.326 177.141 176.870 -0.092 0.000 1.006 607 L CA -0.475 54.334 54.840 -0.052 0.000 0.836 607 L CB 1.667 43.711 42.059 -0.025 0.000 1.221 607 L HN 0.382 nan 8.230 nan 0.000 0.418 608 S N 2.091 117.853 115.700 0.103 0.000 2.474 608 S HA 0.795 5.283 4.470 0.031 0.000 0.321 608 S C -0.102 174.579 174.600 0.134 0.000 1.080 608 S CA -0.430 57.896 58.200 0.210 0.000 1.106 608 S CB 1.082 64.496 63.200 0.356 0.000 0.984 608 S HN 0.730 nan 8.310 nan 0.000 0.464 609 G N 2.165 110.947 108.800 -0.030 0.000 2.481 609 G HA2 0.678 4.657 3.960 0.031 0.000 0.315 609 G HA3 0.678 4.657 3.960 0.031 0.000 0.315 609 G C -1.036 173.882 174.900 0.031 0.000 1.231 609 G CA -0.734 44.090 45.100 -0.461 0.000 0.968 609 G HN 1.039 nan 8.290 nan 0.000 0.482 610 S N 0.061 115.722 115.700 -0.065 0.000 2.546 610 S HA 0.460 4.949 4.470 0.031 0.000 0.272 610 S C -1.130 173.072 174.600 -0.664 0.000 1.140 610 S CA -1.027 56.896 58.200 -0.461 0.000 0.920 610 S CB 2.128 65.016 63.200 -0.520 0.000 1.083 610 S HN 0.446 nan 8.310 nan 0.000 0.476 611 N N 2.024 120.068 118.700 -1.092 0.000 2.936 611 N HA 0.454 5.212 4.740 0.031 0.000 0.243 611 N C 0.439 175.596 175.510 -0.589 0.000 1.149 611 N CA -0.132 52.264 53.050 -1.090 0.000 0.914 611 N CB 1.054 38.539 38.487 -1.670 0.000 1.179 611 N HN 0.915 nan 8.380 nan 0.000 0.502 615 G N 1.736 110.407 108.800 -0.215 0.000 2.205 615 G HA2 -0.086 3.892 3.960 0.031 0.000 0.261 615 G HA3 -0.086 3.892 3.960 0.031 0.000 0.261 615 G C 0.433 175.256 174.900 -0.129 0.000 0.980 615 G CA 0.511 45.524 45.100 -0.145 0.000 0.632 615 G HN 1.336 nan 8.290 nan 0.000 0.533 616 A N 0.325 123.007 122.820 -0.230 0.000 2.448 616 A HA 0.588 4.926 4.320 0.031 0.000 0.239 616 A C 0.360 177.845 177.584 -0.165 0.000 1.080 616 A CA 0.495 52.464 52.037 -0.113 0.000 0.779 616 A CB 0.242 19.206 19.000 -0.060 0.000 1.026 616 A HN 0.611 nan 8.150 nan 0.000 0.499 617 H N -0.704 118.442 119.070 0.127 0.000 2.895 617 H HA 0.645 5.219 4.556 0.031 0.000 0.373 617 H C -1.140 174.367 175.328 0.299 0.000 1.174 617 H CA -0.237 55.926 56.048 0.193 0.000 1.144 617 H CB 2.212 32.022 29.762 0.081 0.000 1.793 617 H HN 0.673 nan 8.280 nan 0.000 0.551 618 S N 1.735 117.666 115.700 0.385 0.000 2.546 618 S HA 0.445 4.933 4.470 0.031 0.000 0.272 618 S C -2.110 172.651 174.600 0.267 0.000 1.140 618 S CA -0.506 57.834 58.200 0.234 0.000 0.920 618 S CB 1.168 64.392 63.200 0.041 0.000 1.083 618 S HN 0.522 nan 8.310 nan 0.000 0.476 619 Y N 1.943 122.294 120.300 0.085 0.000 2.362 619 Y HA 0.606 5.174 4.550 0.030 0.000 0.326 619 Y C -0.155 175.787 175.900 0.069 0.000 1.083 619 Y CA -0.149 58.004 58.100 0.089 0.000 1.073 619 Y CB 1.669 40.168 38.460 0.065 0.000 1.211 619 Y HN 0.850 nan 8.280 nan 0.000 0.433 620 G N 2.590 111.257 108.800 -0.223 0.000 2.667 620 G HA2 0.574 4.553 3.960 0.031 0.000 0.298 620 G HA3 0.574 4.553 3.960 0.031 0.000 0.298 620 G C -1.538 173.268 174.900 -0.158 0.000 1.377 620 G CA -0.826 44.222 45.100 -0.087 0.000 0.964 620 G HN 0.441 nan 8.290 nan 0.000 0.493 621 T N 1.127 115.675 114.554 -0.010 0.000 2.829 621 T HA 0.586 4.955 4.350 0.031 0.000 0.280 621 T C -0.457 174.228 174.700 -0.026 0.000 0.999 621 T CA -0.250 61.845 62.100 -0.008 0.000 0.983 621 T CB 1.398 70.356 68.868 0.151 0.000 0.968 621 T HN 0.302 nan 8.240 nan 0.000 0.446 622 L N 3.651 124.827 121.223 -0.079 0.000 2.313 622 L HA 0.519 4.878 4.340 0.031 0.000 0.283 622 L C -0.250 176.584 176.870 -0.060 0.000 1.013 622 L CA -0.665 54.144 54.840 -0.052 0.000 0.816 622 L CB 1.194 43.231 42.059 -0.036 0.000 1.236 622 L HN 0.584 nan 8.230 nan 0.000 0.419 623 N N 4.419 123.082 118.700 -0.062 0.000 2.524 623 N HA 0.535 5.293 4.740 0.031 0.000 0.261 623 N C -1.357 174.084 175.510 -0.116 0.000 0.998 623 N CA -0.424 52.586 53.050 -0.068 0.000 0.915 623 N CB 1.306 39.749 38.487 -0.074 0.000 1.187 623 N HN 0.397 nan 8.380 nan 0.000 0.507 624 L N 2.318 123.530 121.223 -0.018 0.000 2.264 624 L HA 0.532 4.891 4.340 0.031 0.000 0.287 624 L C -0.647 176.241 176.870 0.030 0.000 1.039 624 L CA -1.022 53.802 54.840 -0.027 0.000 0.829 624 L CB 0.641 42.700 42.059 -0.001 0.000 1.211 624 L HN 0.176 nan 8.230 nan 0.000 0.427 625 V N 1.387 121.274 119.914 -0.046 0.000 2.394 625 V HA 0.257 4.395 4.120 0.031 0.000 0.282 625 V C -0.294 175.884 176.094 0.141 0.000 1.031 625 V CA -0.453 61.893 62.300 0.076 0.000 0.881 625 V CB 1.993 33.875 31.823 0.099 0.000 0.982 625 V HN 0.582 nan 8.190 nan 0.000 0.451 626 D N 4.866 125.367 120.400 0.169 0.000 2.473 626 D HA 0.392 5.050 4.640 0.031 0.000 0.226 626 D C -0.129 176.274 176.300 0.173 0.000 1.089 626 D CA -0.255 53.832 54.000 0.146 0.000 0.883 626 D CB 0.656 41.539 40.800 0.138 0.000 1.029 626 D HN 0.391 nan 8.370 nan 0.000 0.517 627 L N 1.683 123.009 121.223 0.172 0.000 2.473 627 L HA 0.396 4.755 4.340 0.031 0.000 0.268 627 L C 1.257 178.245 176.870 0.195 0.000 1.215 627 L CA -0.789 54.178 54.840 0.212 0.000 0.823 627 L CB 0.455 42.574 42.059 0.100 0.000 1.099 627 L HN 0.356 nan 8.230 nan 0.000 0.483 628 A N 1.076 124.112 122.820 0.359 0.000 2.425 628 A HA 0.423 4.761 4.320 0.031 0.000 0.242 628 A C 0.641 178.197 177.584 -0.047 0.000 1.077 628 A CA 0.101 52.177 52.037 0.064 0.000 0.781 628 A CB -0.088 18.877 19.000 -0.059 0.000 1.020 628 A HN 0.813 nan 8.150 nan 0.000 0.494 629 G N 0.084 108.826 108.800 -0.097 0.000 2.353 629 G HA2 0.335 4.313 3.960 0.031 0.000 0.239 629 G HA3 0.335 4.313 3.960 0.031 0.000 0.239 629 G C 0.968 175.743 174.900 -0.209 0.000 1.295 629 G CA 0.364 45.366 45.100 -0.163 0.000 0.884 629 G HN 1.419 nan 8.290 nan 0.000 0.537 630 S N 0.618 116.113 115.700 -0.341 0.000 2.593 630 S HA 0.034 4.523 4.470 0.031 0.000 0.217 630 S C 0.954 175.454 174.600 -0.166 0.000 0.966 630 S CA 0.154 58.149 58.200 -0.341 0.000 0.914 630 S CB -0.130 62.652 63.200 -0.697 0.000 0.776 630 S HN 0.815 nan 8.310 nan 0.000 0.523 631 E N 1.750 121.871 120.200 -0.132 0.000 2.438 631 E HA 0.139 4.508 4.350 0.031 0.000 0.261 631 E C -0.138 176.438 176.600 -0.040 0.000 1.103 631 E CA -0.227 56.130 56.400 -0.070 0.000 0.959 631 E CB 0.637 30.299 29.700 -0.063 0.000 0.958 631 E HN 0.210 nan 8.360 nan 0.000 0.447 645 E N 1.402 121.572 120.200 -0.051 0.000 2.072 645 E HA -0.096 4.272 4.350 0.031 0.000 0.191 645 E C 0.819 177.389 176.600 -0.051 0.000 0.985 645 E CA 1.743 58.096 56.400 -0.079 0.000 0.801 645 E CB 0.189 29.865 29.700 -0.040 0.000 0.750 645 E HN 0.120 nan 8.360 nan 0.000 0.452 646 T N 0.654 115.194 114.554 -0.024 0.000 2.821 646 T HA -0.171 4.198 4.350 0.031 0.000 0.267 646 T C 1.756 176.447 174.700 -0.015 0.000 1.046 646 T CA 1.456 63.546 62.100 -0.016 0.000 1.139 646 T CB -0.156 68.708 68.868 -0.007 0.000 0.871 646 T HN 0.122 nan 8.240 nan 0.000 0.454 647 Q N 1.135 120.925 119.800 -0.016 0.000 2.230 647 Q HA 0.042 4.401 4.340 0.031 0.000 0.202 647 Q C 2.089 178.083 176.000 -0.010 0.000 0.963 647 Q CA 1.014 56.812 55.803 -0.009 0.000 0.866 647 Q CB -0.295 28.438 28.738 -0.009 0.000 0.931 647 Q HN 0.301 nan 8.270 nan 0.000 0.452 648 N N -0.252 118.429 118.700 -0.031 0.000 2.142 648 N HA -0.066 4.693 4.740 0.031 0.000 0.186 648 N C 1.613 177.113 175.510 -0.016 0.000 1.023 648 N CA 1.272 54.299 53.050 -0.038 0.000 0.852 648 N CB -0.085 38.346 38.487 -0.094 0.000 0.998 648 N HN 0.330 nan 8.380 nan 0.000 0.424 649 I N 1.341 121.893 120.570 -0.030 0.000 2.202 649 I HA -0.247 3.941 4.170 0.031 0.000 0.242 649 I C 1.668 177.810 176.117 0.042 0.000 1.091 649 I CA 0.829 62.124 61.300 -0.008 0.000 1.368 649 I CB -0.255 37.724 38.000 -0.035 0.000 1.058 649 I HN 0.074 nan 8.210 nan 0.000 0.410 650 N N 1.284 119.999 118.700 0.025 0.000 2.043 650 N HA -0.184 4.575 4.740 0.031 0.000 0.193 650 N C 1.748 177.295 175.510 0.061 0.000 1.037 650 N CA 1.418 54.492 53.050 0.040 0.000 0.851 650 N CB -0.320 38.183 38.487 0.027 0.000 1.027 650 N HN 0.352 nan 8.380 nan 0.000 0.422 651 K N 0.237 120.667 120.400 0.050 0.000 2.097 651 K HA 0.003 4.342 4.320 0.031 0.000 0.205 651 K C 2.179 178.827 176.600 0.080 0.000 1.050 651 K CA 0.862 57.182 56.287 0.055 0.000 0.938 651 K CB -0.180 32.341 32.500 0.036 0.000 0.718 651 K HN 0.062 nan 8.250 nan 0.000 0.442 652 S N 1.235 116.998 115.700 0.104 0.000 2.356 652 S HA -0.068 4.421 4.470 0.031 0.000 0.223 652 S C 1.940 176.628 174.600 0.147 0.000 1.032 652 S CA 0.895 59.191 58.200 0.159 0.000 1.005 652 S CB -0.152 63.220 63.200 0.286 0.000 0.867 652 S HN 0.185 nan 8.310 nan 0.000 0.449 653 L N 1.158 122.473 121.223 0.155 0.000 2.093 653 L HA -0.045 4.313 4.340 0.031 0.000 0.208 653 L C 2.900 179.895 176.870 0.208 0.000 1.085 653 L CA 1.443 56.370 54.840 0.145 0.000 0.755 653 L CB -0.706 41.424 42.059 0.117 0.000 0.904 653 L HN 0.443 nan 8.230 nan 0.000 0.435 654 S N -0.793 115.011 115.700 0.173 0.000 2.368 654 S HA -0.264 4.225 4.470 0.031 0.000 0.225 654 S C 2.259 176.923 174.600 0.107 0.000 1.030 654 S CA 1.531 59.832 58.200 0.169 0.000 0.999 654 S CB -0.576 62.687 63.200 0.105 0.000 0.844 654 S HN 0.568 nan 8.310 nan 0.000 0.459 655 C N 0.903 120.249 119.300 0.077 0.000 2.429 655 C HA 0.054 4.533 4.460 0.031 0.000 0.277 655 C C 2.536 177.531 174.990 0.009 0.000 1.262 655 C CA 1.022 60.061 59.018 0.035 0.000 1.733 655 C CB -1.710 26.057 27.740 0.046 0.000 2.010 655 C HN 0.718 nan 8.230 nan 0.000 0.483 656 L N 1.884 123.123 121.223 0.027 0.000 2.042 656 L HA 0.106 4.465 4.340 0.031 0.000 0.210 656 L C 2.457 179.297 176.870 -0.049 0.000 1.076 656 L CA 2.662 57.475 54.840 -0.045 0.000 0.749 656 L CB -1.302 40.697 42.059 -0.100 0.000 0.893 656 L HN 0.409 nan 8.230 nan 0.000 0.432 657 G N -1.241 107.592 108.800 0.055 0.000 2.418 657 G HA2 -0.261 3.718 3.960 0.031 0.000 0.217 657 G HA3 -0.261 3.718 3.960 0.031 0.000 0.217 657 G C 1.263 176.064 174.900 -0.166 0.000 1.158 657 G CA 0.823 45.814 45.100 -0.181 0.000 0.771 657 G HN 0.431 nan 8.290 nan 0.000 0.545 658 D N 0.234 120.581 120.400 -0.087 0.000 2.117 658 D HA -0.090 4.569 4.640 0.031 0.000 0.197 658 D C 2.775 179.027 176.300 -0.079 0.000 0.987 658 D CA 0.747 54.703 54.000 -0.074 0.000 0.829 658 D CB -0.446 40.319 40.800 -0.059 0.000 0.961 658 D HN 0.207 nan 8.370 nan 0.000 0.460 659 V N 1.474 121.311 119.914 -0.129 0.000 2.307 659 V HA -0.200 3.938 4.120 0.031 0.000 0.245 659 V C 2.448 178.463 176.094 -0.132 0.000 1.045 659 V CA 0.940 63.114 62.300 -0.211 0.000 1.024 659 V CB -0.247 31.422 31.823 -0.257 0.000 0.651 659 V HN 0.144 nan 8.190 nan 0.000 0.449 660 I N 0.280 120.792 120.570 -0.097 0.000 2.163 660 I HA -0.266 3.922 4.170 0.031 0.000 0.243 660 I C 2.432 178.513 176.117 -0.059 0.000 1.085 660 I CA 2.322 63.584 61.300 -0.064 0.000 1.347 660 I CB -1.603 36.337 38.000 -0.100 0.000 1.044 660 I HN 0.498 nan 8.210 nan 0.000 0.408 661 H N 1.359 120.334 119.070 -0.158 0.000 2.321 661 H HA -0.075 4.502 4.556 0.035 0.000 0.300 661 H C 2.186 177.455 175.328 -0.100 0.000 1.087 661 H CA 2.106 58.070 56.048 -0.141 0.000 1.319 661 H CB 0.065 29.725 29.762 -0.171 0.000 1.379 661 H HN 0.248 nan 8.280 nan 0.000 0.501 662 A N 0.625 123.394 122.820 -0.086 0.000 1.908 662 A HA -0.118 4.220 4.320 0.031 0.000 0.218 662 A C 2.463 179.971 177.584 -0.127 0.000 1.181 662 A CA 1.599 53.567 52.037 -0.115 0.000 0.627 662 A CB -0.917 18.035 19.000 -0.080 0.000 0.818 662 A HN 0.504 nan 8.150 nan 0.000 0.445 663 L N -0.824 120.345 121.223 -0.090 0.000 2.275 663 L HA -0.074 4.285 4.340 0.031 0.000 0.215 663 L C 2.463 179.302 176.870 -0.052 0.000 1.119 663 L CA 0.762 55.587 54.840 -0.026 0.000 0.790 663 L CB -0.284 41.798 42.059 0.038 0.000 0.919 663 L HN 0.500 nan 8.230 nan 0.000 0.443 664 G N -1.793 106.930 108.800 -0.128 0.000 2.838 664 G HA2 -0.001 3.977 3.960 0.031 0.000 0.210 664 G HA3 -0.001 3.977 3.960 0.031 0.000 0.210 664 G C 0.888 175.691 174.900 -0.162 0.000 1.153 664 G CA -0.286 44.734 45.100 -0.133 0.000 0.778 664 G HN 0.136 nan 8.290 nan 0.000 0.539 673 I N 3.949 124.542 120.570 0.039 0.000 2.471 673 I HA 0.073 4.261 4.170 0.031 0.000 0.286 673 I C -1.644 174.319 176.117 -0.257 0.000 1.079 673 I CA -2.115 59.044 61.300 -0.235 0.000 1.398 673 I CB 0.167 37.809 38.000 -0.597 0.000 1.403 673 I HN 0.420 nan 8.210 nan 0.000 0.530 674 P HA 0.091 nan 4.420 nan 0.000 0.228 674 P C 0.813 178.064 177.300 -0.082 0.000 1.748 674 P CA -0.078 62.962 63.100 -0.100 0.000 0.909 674 P CB -0.283 31.381 31.700 -0.060 0.000 1.882 675 F N 1.156 121.148 119.950 0.070 0.000 2.126 675 F HA -0.139 4.410 4.527 0.037 0.000 0.299 675 F C 2.293 178.181 175.800 0.147 0.000 1.096 675 F CA 1.492 59.553 58.000 0.101 0.000 1.255 675 F CB -0.775 38.279 39.000 0.090 0.000 0.997 675 F HN 0.064 nan 8.300 nan 0.000 0.479 676 R N 0.052 120.726 120.500 0.290 0.000 2.339 676 R HA -0.050 4.308 4.340 0.031 0.000 0.199 676 R C 0.978 177.299 176.300 0.035 0.000 1.018 676 R CA 0.753 56.916 56.100 0.105 0.000 1.036 676 R CB -0.773 29.523 30.300 -0.007 0.000 0.899 676 R HN 0.413 nan 8.270 nan 0.000 0.473 677 N N 0.460 119.201 118.700 0.068 0.000 2.461 677 N HA -0.051 4.708 4.740 0.031 0.000 0.188 677 N C -0.355 175.189 175.510 0.057 0.000 1.134 677 N CA 0.301 53.375 53.050 0.040 0.000 0.878 677 N CB 0.458 38.962 38.487 0.028 0.000 0.972 677 N HN 0.107 nan 8.380 nan 0.000 0.456 678 S N -1.424 114.336 115.700 0.099 0.000 2.537 678 S HA 0.321 4.810 4.470 0.031 0.000 0.271 678 S C 0.307 175.014 174.600 0.179 0.000 1.148 678 S CA -0.953 57.318 58.200 0.119 0.000 0.868 678 S CB 2.023 65.297 63.200 0.124 0.000 1.115 678 S HN -0.131 nan 8.310 nan 0.000 0.461 679 K N 0.949 121.452 120.400 0.172 0.000 2.057 679 K HA 0.011 4.349 4.320 0.031 0.000 0.207 679 K C 1.791 178.543 176.600 0.253 0.000 1.049 679 K CA 2.033 58.450 56.287 0.218 0.000 0.931 679 K CB -0.795 31.804 32.500 0.165 0.000 0.714 679 K HN 0.605 nan 8.250 nan 0.000 0.440 680 L N 0.785 122.148 121.223 0.232 0.000 1.994 680 L HA -0.155 4.203 4.340 0.031 0.000 0.208 680 L C 2.103 179.118 176.870 0.241 0.000 1.071 680 L CA 2.684 57.660 54.840 0.225 0.000 0.745 680 L CB -1.210 40.957 42.059 0.179 0.000 0.892 680 L HN 0.534 nan 8.230 nan 0.000 0.431 681 T N -3.552 111.150 114.554 0.246 0.000 2.867 681 T HA -0.235 4.133 4.350 0.031 0.000 0.268 681 T C 1.882 176.805 174.700 0.371 0.000 1.057 681 T CA 1.325 63.609 62.100 0.306 0.000 1.136 681 T CB -0.957 68.067 68.868 0.260 0.000 0.874 681 T HN 0.432 nan 8.240 nan 0.000 0.466 682 Y N 1.653 122.079 120.300 0.210 0.000 2.200 682 Y HA 0.161 4.727 4.550 0.027 0.000 0.290 682 Y C 2.179 178.207 175.900 0.213 0.000 1.137 682 Y CA 0.327 58.540 58.100 0.189 0.000 1.163 682 Y CB -0.578 37.981 38.460 0.166 0.000 0.988 682 Y HN 0.153 nan 8.280 nan 0.000 0.518 683 L N -0.130 121.156 121.223 0.106 0.000 2.012 683 L HA -0.212 4.146 4.340 0.031 0.000 0.210 683 L C 1.620 178.529 176.870 0.064 0.000 1.073 683 L CA 1.844 56.697 54.840 0.022 0.000 0.748 683 L CB -0.424 41.692 42.059 0.095 0.000 0.891 683 L HN 0.336 nan 8.230 nan 0.000 0.431 684 L N -0.481 120.807 121.223 0.109 0.000 2.611 684 L HA -0.033 4.325 4.340 0.031 0.000 0.229 684 L C 2.364 179.254 176.870 0.033 0.000 1.137 684 L CA -0.115 54.796 54.840 0.118 0.000 0.901 684 L CB -0.267 41.922 42.059 0.217 0.000 1.098 684 L HN 0.405 nan 8.230 nan 0.000 0.456 685 Q N 0.036 119.733 119.800 -0.173 0.000 2.096 685 Q HA -0.280 4.079 4.340 0.031 0.000 0.208 685 Q C 1.607 177.357 176.000 -0.416 0.000 0.993 685 Q CA 2.058 57.535 55.803 -0.544 0.000 0.862 685 Q CB -0.658 27.477 28.738 -1.005 0.000 0.915 685 Q HN 0.394 nan 8.270 nan 0.000 0.416 686 Y N 1.075 121.227 120.300 -0.247 0.000 2.352 686 Y HA 0.027 4.596 4.550 0.033 0.000 0.292 686 Y C 2.229 178.107 175.900 -0.036 0.000 1.136 686 Y CA 0.726 58.737 58.100 -0.149 0.000 1.227 686 Y CB 0.014 38.420 38.460 -0.089 0.000 0.991 686 Y HN 0.155 nan 8.280 nan 0.000 0.545 687 S N -0.702 115.091 115.700 0.155 0.000 2.575 687 S HA 0.155 4.644 4.470 0.031 0.000 0.215 687 S C 1.606 176.296 174.600 0.150 0.000 0.966 687 S CA 0.205 58.492 58.200 0.145 0.000 0.911 687 S CB -0.012 63.265 63.200 0.128 0.000 0.780 687 S HN 0.328 nan 8.310 nan 0.000 0.514 688 L N 0.749 122.065 121.223 0.155 0.000 2.672 688 L HA 0.177 4.536 4.340 0.031 0.000 0.236 688 L C 1.248 178.244 176.870 0.210 0.000 1.092 688 L CA 0.249 55.226 54.840 0.229 0.000 0.887 688 L CB 0.175 42.458 42.059 0.372 0.000 1.168 688 L HN 0.271 nan 8.230 nan 0.000 0.502 689 T N -3.013 111.620 114.554 0.132 0.000 2.889 689 T HA 0.723 5.092 4.350 0.031 0.000 0.278 689 T C 0.796 175.561 174.700 0.109 0.000 0.995 689 T CA 0.027 62.202 62.100 0.125 0.000 0.966 689 T CB 1.855 70.748 68.868 0.042 0.000 1.237 689 T HN 0.267 nan 8.240 nan 0.000 0.591 690 G N 1.712 110.568 108.800 0.094 0.000 2.550 690 G HA2 -0.272 3.707 3.960 0.031 0.000 0.277 690 G HA3 -0.272 3.707 3.960 0.031 0.000 0.277 690 G C -0.013 174.948 174.900 0.101 0.000 1.190 690 G CA 0.559 45.705 45.100 0.077 0.000 0.971 690 G HN 1.261 nan 8.290 nan 0.000 0.559 691 D N 0.479 120.949 120.400 0.118 0.000 2.395 691 D HA 0.431 5.089 4.640 0.031 0.000 0.226 691 D C 1.034 177.503 176.300 0.281 0.000 1.146 691 D CA 0.542 54.662 54.000 0.201 0.000 0.830 691 D CB 0.063 41.018 40.800 0.258 0.000 0.958 691 D HN 0.463 nan 8.370 nan 0.000 0.501 692 S N 0.361 116.179 115.700 0.198 0.000 2.573 692 S HA 0.132 4.621 4.470 0.031 0.000 0.277 692 S C 0.324 175.002 174.600 0.129 0.000 1.346 692 S CA -0.219 58.094 58.200 0.187 0.000 1.034 692 S CB 0.803 64.092 63.200 0.149 0.000 0.879 692 S HN 0.172 nan 8.310 nan 0.000 0.528 693 K N 1.638 122.087 120.400 0.082 0.000 2.274 693 K HA 0.455 4.793 4.320 0.031 0.000 0.262 693 K C -0.822 175.798 176.600 0.034 0.000 0.961 693 K CA -0.438 55.859 56.287 0.017 0.000 0.833 693 K CB 1.759 34.217 32.500 -0.070 0.000 1.102 693 K HN 0.434 nan 8.250 nan 0.000 0.436 694 T N 2.747 117.331 114.554 0.049 0.000 2.829 694 T HA 0.427 4.795 4.350 0.031 0.000 0.280 694 T C -1.343 173.381 174.700 0.040 0.000 0.999 694 T CA -0.672 61.483 62.100 0.092 0.000 0.983 694 T CB 0.988 69.973 68.868 0.195 0.000 0.968 694 T HN 0.265 nan 8.240 nan 0.000 0.446 695 L N 4.073 125.321 121.223 0.041 0.000 2.376 695 L HA 0.806 5.164 4.340 0.031 0.000 0.275 695 L C -0.990 175.943 176.870 0.105 0.000 0.987 695 L CA -0.938 53.862 54.840 -0.066 0.000 0.828 695 L CB 1.585 43.542 42.059 -0.171 0.000 1.249 695 L HN 0.715 nan 8.230 nan 0.000 0.409 696 M N 5.526 125.167 119.600 0.067 0.000 2.101 696 M HA 0.509 5.008 4.480 0.031 0.000 0.340 696 M C -1.899 174.482 176.300 0.135 0.000 1.057 696 M CA 0.142 55.577 55.300 0.224 0.000 0.984 696 M CB 0.851 33.559 32.600 0.179 0.000 1.560 696 M HN 0.465 nan 8.290 nan 0.000 0.435 697 F N 5.041 125.110 119.950 0.199 0.000 2.361 697 F HA 0.528 5.069 4.527 0.022 0.000 0.364 697 F C -0.630 175.297 175.800 0.212 0.000 1.120 697 F CA -0.367 57.751 58.000 0.196 0.000 1.102 697 F CB 1.181 40.285 39.000 0.173 0.000 1.183 697 F HN 0.330 nan 8.300 nan 0.000 0.476 698 V N 5.136 125.239 119.914 0.316 0.000 2.318 698 V HA 0.232 4.370 4.120 0.031 0.000 0.271 698 V C -0.370 175.849 176.094 0.208 0.000 1.030 698 V CA -0.863 61.601 62.300 0.273 0.000 0.844 698 V CB 0.670 32.587 31.823 0.157 0.000 1.015 698 V HN 0.613 nan 8.190 nan 0.000 0.460 699 N N 5.148 123.974 118.700 0.210 0.000 2.472 699 N HA 0.716 5.474 4.740 0.031 0.000 0.277 699 N C -0.511 175.033 175.510 0.057 0.000 1.081 699 N CA -0.405 52.719 53.050 0.123 0.000 0.973 699 N CB 1.387 39.923 38.487 0.081 0.000 1.105 699 N HN 0.783 nan 8.380 nan 0.000 0.470 700 I N -2.329 118.260 120.570 0.032 0.000 2.865 700 I HA 0.606 4.794 4.170 0.031 0.000 0.302 700 I C -0.370 175.752 176.117 0.008 0.000 1.140 700 I CA -1.088 60.218 61.300 0.010 0.000 1.021 700 I CB 2.162 40.169 38.000 0.012 0.000 1.233 700 I HN 0.341 nan 8.210 nan 0.000 0.427 701 S N 3.403 119.110 115.700 0.012 0.000 2.610 701 S HA 0.590 5.079 4.470 0.031 0.000 0.273 701 S C -1.730 172.926 174.600 0.093 0.000 1.274 701 S CA -1.336 56.898 58.200 0.056 0.000 1.023 701 S CB 1.112 64.386 63.200 0.123 0.000 0.962 701 S HN 0.707 nan 8.310 nan 0.000 0.523 702 P HA 0.121 nan 4.420 nan 0.000 0.245 702 P C 0.384 177.721 177.300 0.062 0.000 1.203 702 P CA 0.030 63.169 63.100 0.064 0.000 0.792 702 P CB 0.028 31.754 31.700 0.043 0.000 0.997 703 S N -0.157 115.592 115.700 0.081 0.000 2.564 703 S HA 0.155 4.644 4.470 0.031 0.000 0.278 703 S C 1.466 176.037 174.600 -0.048 0.000 1.333 703 S CA -0.269 57.931 58.200 0.000 0.000 1.048 703 S CB 0.183 63.345 63.200 -0.063 0.000 0.900 703 S HN 0.001 nan 8.310 nan 0.000 0.505 704 S N 3.131 118.792 115.700 -0.065 0.000 2.399 704 S HA -0.122 4.366 4.470 0.031 0.000 0.231 704 S C 2.158 176.697 174.600 -0.101 0.000 1.022 704 S CA 1.423 59.591 58.200 -0.052 0.000 0.983 704 S CB -0.448 62.730 63.200 -0.036 0.000 0.803 704 S HN 0.941 nan 8.310 nan 0.000 0.480 705 S N 1.302 116.866 115.700 -0.227 0.000 2.442 705 S HA -0.125 4.363 4.470 0.031 0.000 0.236 705 S C 1.012 175.467 174.600 -0.242 0.000 1.007 705 S CA 0.967 59.003 58.200 -0.273 0.000 0.965 705 S CB -0.599 62.369 63.200 -0.387 0.000 0.773 705 S HN 0.759 nan 8.310 nan 0.000 0.504 706 H N -0.716 118.356 119.070 0.003 0.000 2.594 706 H HA 0.429 5.005 4.556 0.033 0.000 0.279 706 H C 1.350 176.680 175.328 0.005 0.000 1.042 706 H CA -0.188 55.860 56.048 0.000 0.000 1.177 706 H CB 0.107 29.866 29.762 -0.006 0.000 1.524 706 H HN 0.233 nan 8.280 nan 0.000 0.537 707 I N 1.433 122.048 120.570 0.076 0.000 2.248 707 I HA -0.310 3.878 4.170 0.031 0.000 0.248 707 I C 1.571 177.717 176.117 0.049 0.000 1.107 707 I CA 1.335 62.672 61.300 0.062 0.000 1.373 707 I CB -0.122 37.905 38.000 0.045 0.000 1.055 707 I HN 0.327 nan 8.210 nan 0.000 0.418 708 N N 0.190 118.918 118.700 0.046 0.000 2.171 708 N HA -0.136 4.623 4.740 0.031 0.000 0.184 708 N C 1.793 177.323 175.510 0.033 0.000 1.021 708 N CA 1.011 54.080 53.050 0.032 0.000 0.854 708 N CB -0.289 38.218 38.487 0.033 0.000 0.994 708 N HN 0.358 nan 8.380 nan 0.000 0.426 709 E N 0.393 120.621 120.200 0.046 0.000 2.150 709 E HA -0.027 4.342 4.350 0.031 0.000 0.193 709 E C 1.723 178.340 176.600 0.028 0.000 0.985 709 E CA 0.688 57.107 56.400 0.032 0.000 0.814 709 E CB -0.432 29.281 29.700 0.022 0.000 0.752 709 E HN 0.300 nan 8.360 nan 0.000 0.466 710 T N 1.586 116.163 114.554 0.037 0.000 2.746 710 T HA -0.086 4.282 4.350 0.031 0.000 0.267 710 T C 2.065 176.755 174.700 -0.017 0.000 1.039 710 T CA 0.780 62.893 62.100 0.021 0.000 1.142 710 T CB -0.169 68.724 68.868 0.042 0.000 0.866 710 T HN 0.096 nan 8.240 nan 0.000 0.444 711 L N 1.034 122.251 121.223 -0.011 0.000 2.141 711 L HA -0.097 4.261 4.340 0.031 0.000 0.209 711 L C 2.572 179.437 176.870 -0.008 0.000 1.094 711 L CA 0.819 55.639 54.840 -0.033 0.000 0.763 711 L CB -0.509 41.515 42.059 -0.060 0.000 0.908 711 L HN 0.205 nan 8.230 nan 0.000 0.437 712 N N -0.402 118.316 118.700 0.029 0.000 2.058 712 N HA -0.146 4.613 4.740 0.031 0.000 0.191 712 N C 2.042 177.625 175.510 0.122 0.000 1.037 712 N CA 1.629 54.724 53.050 0.076 0.000 0.848 712 N CB -0.323 38.207 38.487 0.072 0.000 1.021 712 N HN 0.153 nan 8.380 nan 0.000 0.422 713 S N 1.277 117.050 115.700 0.121 0.000 2.370 713 S HA -0.018 4.471 4.470 0.031 0.000 0.226 713 S C 2.137 176.821 174.600 0.140 0.000 1.033 713 S CA 0.730 59.071 58.200 0.236 0.000 1.011 713 S CB -0.290 63.023 63.200 0.189 0.000 0.852 713 S HN 0.257 nan 8.310 nan 0.000 0.457 714 L N 0.626 121.798 121.223 -0.085 0.000 2.141 714 L HA -0.048 4.311 4.340 0.031 0.000 0.209 714 L C 2.701 179.409 176.870 -0.269 0.000 1.094 714 L CA 1.058 55.686 54.840 -0.352 0.000 0.763 714 L CB -0.360 41.004 42.059 -1.160 0.000 0.908 714 L HN 0.211 nan 8.230 nan 0.000 0.437 715 R N -0.762 119.703 120.500 -0.057 0.000 2.092 715 R HA -0.162 4.197 4.340 0.031 0.000 0.231 715 R C 2.269 178.631 176.300 0.103 0.000 1.119 715 R CA 1.435 57.625 56.100 0.150 0.000 0.970 715 R CB -0.309 30.096 30.300 0.176 0.000 0.864 715 R HN 0.225 nan 8.270 nan 0.000 0.440 716 F N 1.192 121.116 119.950 -0.044 0.000 2.146 716 F HA -0.115 4.575 4.527 0.272 0.000 0.298 716 F C 2.121 177.827 175.800 -0.156 0.000 1.096 716 F CA 1.325 59.247 58.000 -0.130 0.000 1.275 716 F CB -0.247 38.609 39.000 -0.240 0.000 1.008 716 F HN -0.046 nan 8.300 nan 0.000 0.480 717 A N -0.439 122.427 122.820 0.077 0.000 1.933 717 A HA -0.126 4.213 4.320 0.031 0.000 0.218 717 A C 2.340 179.911 177.584 -0.021 0.000 1.175 717 A CA 1.837 53.931 52.037 0.095 0.000 0.628 717 A CB -1.221 18.048 19.000 0.449 0.000 0.814 717 A HN 0.453 nan 8.150 nan 0.000 0.444 718 S N 0.416 116.091 115.700 -0.042 0.000 2.354 718 S HA -0.226 4.263 4.470 0.031 0.000 0.219 718 S C 2.042 176.581 174.600 -0.103 0.000 1.035 718 S CA 2.010 60.157 58.200 -0.088 0.000 1.037 718 S CB -0.400 62.822 63.200 0.037 0.000 0.956 718 S HN 0.844 nan 8.310 nan 0.000 0.428 719 K N 1.300 121.616 120.400 -0.140 0.000 2.113 719 K HA -0.054 4.285 4.320 0.031 0.000 0.208 719 K C 0.881 177.425 176.600 -0.094 0.000 1.047 719 K CA 0.937 57.118 56.287 -0.175 0.000 0.928 719 K CB -0.743 31.568 32.500 -0.315 0.000 0.716 719 K HN 0.131 nan 8.250 nan 0.000 0.446 720 V N 0.000 119.759 119.914 -0.259 0.000 2.409 720 V HA 0.000 4.139 4.120 0.031 0.000 0.244 720 V CA 0.000 62.165 62.300 -0.225 0.000 1.235 720 V CB 0.000 31.578 31.823 -0.408 0.000 1.184 720 V HN 0.000 nan 8.190 nan 0.000 0.556