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 2yt4_1_A DATA FIRST_RESID 489 DATA SEQUENCE GSHMSVQDXX XKKEFVINPN GKSEVCILHE YMQRVLKVRP VYNFFECENP DATA SEQUENCE SEPFGASVTI DGVTYGSGTA SSKKLAKNKA ARATLEILIP DFVKQXXXXX DATA SEQUENCE XXXSEELEYF NHISIEDSRV YELTSKAGLL SPYQILHECL KRNHGMGDTS DATA SEQUENCE IKFEXXXXXX QKSEYVMACG KHTVRGWCKN KRVGKQLASQ KILQLLHPHV DATA SEQUENCE KNWGSLLRMY GRE 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 489 G HA2 0.000 nan 3.960 nan 0.000 0.244 489 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 489 G C 0.000 174.870 174.900 -0.049 0.000 0.946 489 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 490 S N -0.631 115.044 115.700 -0.041 0.000 2.638 490 S HA 0.723 5.191 4.470 -0.004 0.000 0.256 490 S C -0.560 174.079 174.600 0.064 0.000 1.089 490 S CA -0.429 57.738 58.200 -0.055 0.000 1.020 490 S CB 0.846 64.024 63.200 -0.037 0.000 1.252 490 S HN 0.360 nan 8.310 nan 0.000 0.542 491 H N -0.029 119.033 119.070 -0.013 0.000 2.928 491 H HA 0.526 5.080 4.556 -0.004 0.000 0.371 491 H C -0.933 174.402 175.328 0.012 0.000 1.186 491 H CA -1.003 55.051 56.048 0.010 0.000 1.134 491 H CB 1.645 31.424 29.762 0.028 0.000 1.824 491 H HN 0.428 nan 8.280 nan 0.000 0.554 492 M N 0.876 120.556 119.600 0.134 0.000 2.190 492 M HA 0.444 4.922 4.480 -0.004 0.000 0.312 492 M C -1.111 175.253 176.300 0.108 0.000 0.990 492 M CA -0.789 54.571 55.300 0.100 0.000 0.927 492 M CB 1.807 34.468 32.600 0.101 0.000 1.571 492 M HN 0.225 nan 8.290 nan 0.000 0.427 493 S N 3.161 118.928 115.700 0.111 0.000 4.087 493 S HA 0.281 4.749 4.470 -0.004 0.000 0.213 493 S C 0.346 175.033 174.600 0.145 0.000 1.415 493 S CA -0.589 57.681 58.200 0.117 0.000 0.893 493 S CB -0.787 62.471 63.200 0.097 0.000 1.529 493 S HN 0.589 nan 8.310 nan 0.000 0.457 494 V N 2.935 122.963 119.914 0.189 0.000 2.617 494 V HA 0.054 4.171 4.120 -0.004 0.000 0.304 494 V C 0.541 176.794 176.094 0.266 0.000 1.040 494 V CA 0.277 62.718 62.300 0.236 0.000 1.149 494 V CB 0.374 32.387 31.823 0.316 0.000 0.914 494 V HN 0.665 nan 8.190 nan 0.000 0.487 495 Q N 2.636 122.575 119.800 0.231 0.000 2.418 495 Q HA 0.556 4.894 4.340 -0.004 0.000 0.276 495 Q C -1.492 174.649 176.000 0.236 0.000 1.081 495 Q CA -0.783 55.150 55.803 0.217 0.000 0.864 495 Q CB 2.358 31.208 28.738 0.187 0.000 1.384 495 Q HN 0.864 nan 8.270 nan 0.000 0.467 501 K N 1.285 121.698 120.400 0.022 0.000 2.168 501 K HA 0.452 4.770 4.320 -0.004 0.000 0.239 501 K C -1.407 175.163 176.600 -0.050 0.000 0.999 501 K CA -0.298 55.959 56.287 -0.049 0.000 0.900 501 K CB 1.550 34.061 32.500 0.019 0.000 1.111 501 K HN 0.255 nan 8.250 nan 0.000 0.452 502 E N 1.486 121.542 120.200 -0.240 0.000 2.481 502 E HA 0.243 4.591 4.350 -0.004 0.000 0.301 502 E C -1.678 174.733 176.600 -0.316 0.000 0.948 502 E CA -0.429 55.901 56.400 -0.115 0.000 0.804 502 E CB 0.515 30.185 29.700 -0.050 0.000 1.265 502 E HN 0.365 nan 8.360 nan 0.000 0.406 503 F N 1.840 121.825 119.950 0.057 0.000 2.598 503 F HA 0.734 5.259 4.527 -0.004 0.000 0.327 503 F C -0.361 175.463 175.800 0.040 0.000 1.057 503 F CA -0.956 57.071 58.000 0.046 0.000 0.957 503 F CB 2.082 41.119 39.000 0.061 0.000 1.278 503 F HN 0.181 nan 8.300 nan 0.000 0.484 504 V N 3.568 123.611 119.914 0.215 0.000 2.569 504 V HA 0.424 4.542 4.120 -0.004 0.000 0.301 504 V C -0.996 175.089 176.094 -0.015 0.000 1.044 504 V CA -0.619 61.716 62.300 0.058 0.000 0.874 504 V CB 1.801 33.617 31.823 -0.012 0.000 1.002 504 V HN 0.394 nan 8.190 nan 0.000 0.424 505 I N 3.814 124.348 120.570 -0.060 0.000 2.404 505 I HA 0.377 4.544 4.170 -0.004 0.000 0.293 505 I C 0.292 176.276 176.117 -0.220 0.000 0.992 505 I CA -0.465 60.799 61.300 -0.060 0.000 1.149 505 I CB 1.588 39.634 38.000 0.077 0.000 1.315 505 I HN 0.671 nan 8.210 nan 0.000 0.446 506 N N 8.252 126.861 118.700 -0.151 0.000 2.521 506 N HA 0.229 4.967 4.740 -0.004 0.000 0.236 506 N C -1.748 173.824 175.510 0.103 0.000 1.067 506 N CA -1.350 51.697 53.050 -0.004 0.000 0.939 506 N CB 1.432 39.979 38.487 0.101 0.000 1.201 506 N HN 0.345 nan 8.380 nan 0.000 0.511 507 P HA -0.086 nan 4.420 nan 0.000 0.215 507 P C -0.569 176.791 177.300 0.100 0.000 1.160 507 P CA 0.649 63.822 63.100 0.122 0.000 0.869 507 P CB -0.271 31.493 31.700 0.106 0.000 0.782 508 N N 0.514 119.270 118.700 0.094 0.000 2.219 508 N HA 0.128 4.865 4.740 -0.004 0.000 0.263 508 N C 1.229 176.774 175.510 0.059 0.000 1.269 508 N CA 1.254 54.340 53.050 0.061 0.000 0.831 508 N CB -0.938 37.575 38.487 0.044 0.000 1.059 508 N HN 0.379 nan 8.380 nan 0.000 0.475 509 G N 0.414 109.240 108.800 0.043 0.000 2.195 509 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.246 509 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.246 509 G C -0.354 174.570 174.900 0.040 0.000 0.984 509 G CA 0.454 45.576 45.100 0.037 0.000 0.633 509 G HN 0.768 nan 8.290 nan 0.000 0.525 510 K N 0.791 121.223 120.400 0.053 0.000 2.318 510 K HA 0.656 4.973 4.320 -0.004 0.000 0.249 510 K C 0.485 177.122 176.600 0.061 0.000 0.942 510 K CA -0.118 56.202 56.287 0.056 0.000 0.808 510 K CB 1.999 34.543 32.500 0.073 0.000 1.189 510 K HN 0.357 nan 8.250 nan 0.000 0.428 511 S N 0.458 116.188 115.700 0.051 0.000 2.645 511 S HA 0.098 4.566 4.470 -0.004 0.000 0.266 511 S C 0.933 175.582 174.600 0.082 0.000 1.258 511 S CA -0.597 57.635 58.200 0.053 0.000 0.990 511 S CB 0.799 64.014 63.200 0.024 0.000 0.967 511 S HN 0.598 nan 8.310 nan 0.000 0.556 512 E N 0.405 120.657 120.200 0.088 0.000 2.077 512 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 512 E C 2.157 178.812 176.600 0.093 0.000 0.989 512 E CA 1.026 57.489 56.400 0.105 0.000 0.800 512 E CB -0.827 28.929 29.700 0.094 0.000 0.746 512 E HN 0.486 nan 8.360 nan 0.000 0.452 513 V N 1.415 121.377 119.914 0.080 0.000 2.287 513 V HA -0.302 3.815 4.120 -0.004 0.000 0.248 513 V C 2.667 178.841 176.094 0.132 0.000 1.053 513 V CA 1.776 64.138 62.300 0.104 0.000 1.027 513 V CB -0.619 31.195 31.823 -0.015 0.000 0.646 513 V HN 0.349 nan 8.190 nan 0.000 0.447 514 C N -0.313 119.039 119.300 0.086 0.000 2.436 514 C HA -0.114 4.344 4.460 -0.004 0.000 0.277 514 C C 2.584 177.668 174.990 0.157 0.000 1.241 514 C CA 0.978 60.059 59.018 0.104 0.000 1.721 514 C CB -0.913 26.861 27.740 0.057 0.000 2.043 514 C HN 0.527 nan 8.230 nan 0.000 0.472 515 I N 0.686 121.335 120.570 0.132 0.000 2.151 515 I HA -0.239 3.929 4.170 -0.004 0.000 0.243 515 I C 2.589 178.786 176.117 0.133 0.000 1.080 515 I CA 1.335 62.718 61.300 0.138 0.000 1.339 515 I CB -0.670 37.426 38.000 0.161 0.000 1.039 515 I HN 0.360 nan 8.210 nan 0.000 0.409 516 L N 0.558 121.844 121.223 0.106 0.000 2.046 516 L HA -0.281 4.057 4.340 -0.004 0.000 0.208 516 L C 2.583 179.534 176.870 0.136 0.000 1.077 516 L CA 2.264 57.156 54.840 0.086 0.000 0.747 516 L CB -1.045 41.048 42.059 0.056 0.000 0.896 516 L HN 0.350 nan 8.230 nan 0.000 0.432 517 H N 0.275 119.390 119.070 0.074 0.000 2.293 517 H HA -0.247 4.307 4.556 -0.004 0.000 0.300 517 H C 2.317 177.657 175.328 0.019 0.000 1.082 517 H CA 2.459 58.538 56.048 0.051 0.000 1.308 517 H CB -0.040 29.759 29.762 0.063 0.000 1.375 517 H HN 0.475 nan 8.280 nan 0.000 0.495 518 E N -1.004 119.256 120.200 0.101 0.000 2.058 518 E HA -0.302 4.046 4.350 -0.004 0.000 0.194 518 E C 2.084 178.647 176.600 -0.062 0.000 0.997 518 E CA 1.434 57.845 56.400 0.018 0.000 0.801 518 E CB -0.452 29.303 29.700 0.092 0.000 0.746 518 E HN 0.622 nan 8.360 nan 0.000 0.450 519 Y N 0.899 121.129 120.300 -0.117 0.000 2.053 519 Y HA -0.276 4.271 4.550 -0.004 0.000 0.277 519 Y C 2.261 178.012 175.900 -0.248 0.000 1.159 519 Y CA 2.384 60.378 58.100 -0.176 0.000 1.125 519 Y CB -0.371 38.003 38.460 -0.145 0.000 0.969 519 Y HN 0.063 nan 8.280 nan 0.000 0.492 520 M N 0.105 119.516 119.600 -0.316 0.000 2.108 520 M HA -0.274 4.204 4.480 -0.004 0.000 0.261 520 M C 2.456 178.483 176.300 -0.455 0.000 1.066 520 M CA 2.262 57.298 55.300 -0.440 0.000 1.107 520 M CB -0.493 31.949 32.600 -0.263 0.000 1.356 520 M HN 0.516 nan 8.290 nan 0.000 0.406 521 Q N 0.381 119.938 119.800 -0.406 0.000 2.049 521 Q HA -0.158 4.179 4.340 -0.004 0.000 0.198 521 Q C 2.109 177.924 176.000 -0.309 0.000 0.971 521 Q CA 1.060 56.657 55.803 -0.344 0.000 0.833 521 Q CB -0.102 28.429 28.738 -0.345 0.000 0.896 521 Q HN 0.421 nan 8.270 nan 0.000 0.434 522 R N -0.034 120.271 120.500 -0.325 0.000 2.075 522 R HA -0.106 4.231 4.340 -0.004 0.000 0.230 522 R C 2.402 178.404 176.300 -0.496 0.000 1.140 522 R CA 1.860 57.772 56.100 -0.313 0.000 0.928 522 R CB -0.525 29.610 30.300 -0.275 0.000 0.834 522 R HN 0.243 nan 8.270 nan 0.000 0.429 523 V N 0.963 120.381 119.914 -0.827 0.000 2.379 523 V HA -0.108 4.010 4.120 -0.004 0.000 0.243 523 V C 2.284 178.012 176.094 -0.610 0.000 1.035 523 V CA 1.271 62.960 62.300 -1.018 0.000 1.035 523 V CB -0.289 30.724 31.823 -1.349 0.000 0.673 523 V HN 0.246 nan 8.190 nan 0.000 0.457 524 L N -0.917 119.934 121.223 -0.620 0.000 2.375 524 L HA 0.155 4.493 4.340 -0.004 0.000 0.215 524 L C 0.839 177.482 176.870 -0.378 0.000 1.108 524 L CA 0.293 54.869 54.840 -0.440 0.000 0.830 524 L CB -0.338 41.440 42.059 -0.468 0.000 0.959 524 L HN 0.300 nan 8.230 nan 0.000 0.457 525 K N 0.679 120.868 120.400 -0.352 0.000 3.150 525 K HA -0.134 4.183 4.320 -0.004 0.000 0.267 525 K C -0.851 175.576 176.600 -0.289 0.000 1.028 525 K CA 0.474 56.604 56.287 -0.262 0.000 0.753 525 K CB -1.770 30.625 32.500 -0.175 0.000 1.288 525 K HN 0.326 nan 8.250 nan 0.000 0.473 526 V N -3.276 116.433 119.914 -0.341 0.000 3.120 526 V HA 0.590 4.708 4.120 -0.004 0.000 0.303 526 V C -0.462 175.472 176.094 -0.267 0.000 1.238 526 V CA -1.295 60.810 62.300 -0.325 0.000 1.008 526 V CB 2.184 33.702 31.823 -0.509 0.000 1.064 526 V HN 0.298 nan 8.190 nan 0.000 0.434 527 R N 2.985 123.375 120.500 -0.184 0.000 2.407 527 R HA 0.641 4.979 4.340 -0.004 0.000 0.303 527 R C -2.578 173.650 176.300 -0.121 0.000 0.981 527 R CA -1.871 54.148 56.100 -0.135 0.000 0.905 527 R CB 2.062 32.334 30.300 -0.046 0.000 1.099 527 R HN 0.779 nan 8.270 nan 0.000 0.459 528 P HA 0.035 nan 4.420 nan 0.000 0.279 528 P C -1.030 176.174 177.300 -0.160 0.000 1.239 528 P CA -0.302 62.682 63.100 -0.193 0.000 0.789 528 P CB 1.571 33.139 31.700 -0.220 0.000 0.933 529 V N 4.805 124.584 119.914 -0.226 0.000 2.448 529 V HA 0.381 4.498 4.120 -0.004 0.000 0.295 529 V C -1.208 174.733 176.094 -0.255 0.000 1.025 529 V CA -0.750 61.480 62.300 -0.116 0.000 0.859 529 V CB 0.537 32.337 31.823 -0.038 0.000 0.988 529 V HN 0.342 nan 8.190 nan 0.000 0.431 530 Y N 5.535 125.819 120.300 -0.027 0.000 2.334 530 Y HA 0.523 5.071 4.550 -0.004 0.000 0.328 530 Y C 0.599 176.382 175.900 -0.194 0.000 1.130 530 Y CA -0.197 57.808 58.100 -0.159 0.000 1.163 530 Y CB 1.421 39.747 38.460 -0.224 0.000 1.207 530 Y HN 0.709 nan 8.280 nan 0.000 0.471 531 N N 2.591 121.190 118.700 -0.169 0.000 2.258 531 N HA 0.369 5.106 4.740 -0.004 0.000 0.299 531 N C -2.035 173.307 175.510 -0.281 0.000 1.047 531 N CA -0.392 52.621 53.050 -0.062 0.000 0.814 531 N CB 0.955 39.498 38.487 0.094 0.000 1.413 531 N HN 0.430 nan 8.380 nan 0.000 0.478 532 F N 3.120 123.160 119.950 0.149 0.000 2.508 532 F HA 0.617 5.141 4.527 -0.004 0.000 0.325 532 F C 0.123 175.970 175.800 0.078 0.000 1.090 532 F CA -0.628 57.360 58.000 -0.019 0.000 0.945 532 F CB 1.164 40.153 39.000 -0.019 0.000 1.156 532 F HN 0.394 nan 8.300 nan 0.000 0.463 533 F N -1.021 119.080 119.950 0.252 0.000 2.923 533 F HA 0.749 5.275 4.527 -0.003 0.000 0.323 533 F C -1.359 174.517 175.800 0.127 0.000 1.189 533 F CA -1.466 56.627 58.000 0.156 0.000 0.930 533 F CB 1.252 40.314 39.000 0.105 0.000 1.414 533 F HN 0.485 nan 8.300 nan 0.000 0.496 534 E N 0.046 120.465 120.200 0.365 0.000 2.359 534 E HA 0.744 5.092 4.350 -0.004 0.000 0.266 534 E C -1.834 174.901 176.600 0.224 0.000 0.920 534 E CA -0.981 55.521 56.400 0.170 0.000 0.788 534 E CB 2.185 31.910 29.700 0.043 0.000 1.279 534 E HN 0.717 nan 8.360 nan 0.000 0.438 535 C N 0.894 120.249 119.300 0.091 0.000 2.498 535 C HA 0.307 4.765 4.460 -0.004 0.000 0.316 535 C C -0.234 174.758 174.990 0.004 0.000 1.209 535 C CA -0.733 58.331 59.018 0.076 0.000 1.518 535 C CB 0.911 28.704 27.740 0.088 0.000 2.147 535 C HN 0.814 nan 8.230 nan 0.000 0.483 536 E N 2.174 122.378 120.200 0.007 0.000 1.999 536 E HA 0.070 4.417 4.350 -0.004 0.000 0.296 536 E C -0.171 176.420 176.600 -0.016 0.000 1.187 536 E CA 0.306 56.698 56.400 -0.012 0.000 1.229 536 E CB -0.202 29.495 29.700 -0.005 0.000 1.131 536 E HN 0.571 nan 8.360 nan 0.000 0.478 537 N N 1.976 120.657 118.700 -0.031 0.000 2.599 537 N HA 0.115 4.852 4.740 -0.004 0.000 0.283 537 N C -2.391 173.090 175.510 -0.047 0.000 1.160 537 N CA -1.868 51.167 53.050 -0.024 0.000 0.869 537 N CB 1.331 39.815 38.487 -0.005 0.000 1.448 537 N HN -0.101 nan 8.380 nan 0.000 0.535 538 P HA -0.111 nan 4.420 nan 0.000 0.221 538 P C 1.082 178.368 177.300 -0.023 0.000 1.145 538 P CA 0.853 63.927 63.100 -0.043 0.000 0.795 538 P CB 0.375 32.062 31.700 -0.022 0.000 0.775 539 S N -1.088 114.608 115.700 -0.006 0.000 2.395 539 S HA -0.022 4.445 4.470 -0.004 0.000 0.225 539 S C 0.679 175.302 174.600 0.038 0.000 1.027 539 S CA 0.732 58.944 58.200 0.020 0.000 0.965 539 S CB -0.296 62.916 63.200 0.020 0.000 0.812 539 S HN 0.129 nan 8.310 nan 0.000 0.482 540 E N 0.683 120.894 120.200 0.018 0.000 3.352 540 E HA 0.182 4.530 4.350 -0.004 0.000 0.254 540 E C -2.278 174.301 176.600 -0.035 0.000 1.229 540 E CA -1.287 55.139 56.400 0.044 0.000 0.949 540 E CB 1.809 31.547 29.700 0.064 0.000 1.373 540 E HN 0.334 nan 8.360 nan 0.000 0.392 541 P HA -0.078 nan 4.420 nan 0.000 0.221 541 P C 0.202 177.238 177.300 -0.442 0.000 1.155 541 P CA 0.528 63.390 63.100 -0.396 0.000 0.812 541 P CB 0.122 31.440 31.700 -0.637 0.000 0.801 542 F N 1.189 121.133 119.950 -0.010 0.000 2.467 542 F HA 0.508 5.033 4.527 -0.003 0.000 0.362 542 F C 1.516 177.245 175.800 -0.118 0.000 1.090 542 F CA -0.242 57.728 58.000 -0.050 0.000 1.202 542 F CB 0.469 39.450 39.000 -0.033 0.000 1.113 542 F HN -0.121 nan 8.300 nan 0.000 0.541 543 G N 0.977 109.657 108.800 -0.200 0.000 2.482 543 G HA2 0.779 4.737 3.960 -0.004 0.000 0.317 543 G HA3 0.779 4.737 3.960 -0.004 0.000 0.317 543 G C -1.788 172.544 174.900 -0.947 0.000 1.241 543 G CA -0.930 43.721 45.100 -0.747 0.000 0.967 543 G HN 0.915 nan 8.290 nan 0.000 0.482 544 A N 0.291 122.727 122.820 -0.640 0.000 2.515 544 A HA 0.904 5.222 4.320 -0.004 0.000 0.298 544 A C -0.510 177.064 177.584 -0.017 0.000 1.059 544 A CA -0.356 51.433 52.037 -0.413 0.000 0.698 544 A CB 1.995 20.860 19.000 -0.225 0.000 1.289 544 A HN 1.734 nan 8.150 nan 0.000 0.404 545 S N 0.239 115.968 115.700 0.048 0.000 2.579 545 S HA 0.713 5.181 4.470 -0.004 0.000 0.272 545 S C -1.571 173.029 174.600 0.001 0.000 1.141 545 S CA -0.407 57.888 58.200 0.158 0.000 0.843 545 S CB 1.652 65.040 63.200 0.313 0.000 1.122 545 S HN 1.260 nan 8.310 nan 0.000 0.468 546 V N 3.390 123.280 119.914 -0.041 0.000 2.417 546 V HA 0.667 4.785 4.120 -0.004 0.000 0.291 546 V C 0.306 176.373 176.094 -0.045 0.000 1.024 546 V CA -0.408 61.760 62.300 -0.220 0.000 0.861 546 V CB 1.363 33.003 31.823 -0.306 0.000 0.985 546 V HN 1.039 nan 8.190 nan 0.000 0.436 547 T N 3.068 117.576 114.554 -0.075 0.000 2.918 547 T HA 0.782 5.130 4.350 -0.004 0.000 0.286 547 T C -0.839 173.844 174.700 -0.029 0.000 1.026 547 T CA -0.760 61.373 62.100 0.054 0.000 1.031 547 T CB 1.891 70.787 68.868 0.048 0.000 1.046 547 T HN 0.262 nan 8.240 nan 0.000 0.479 548 I N 2.603 123.203 120.570 0.049 0.000 2.517 548 I HA 0.338 4.506 4.170 -0.004 0.000 0.280 548 I C -0.002 176.163 176.117 0.081 0.000 1.061 548 I CA -0.031 61.238 61.300 -0.052 0.000 1.091 548 I CB 0.534 38.334 38.000 -0.334 0.000 1.205 548 I HN 0.986 nan 8.210 nan 0.000 0.459 549 D N 5.327 125.761 120.400 0.056 0.000 2.699 549 D HA -0.171 4.467 4.640 -0.004 0.000 0.239 549 D C 1.308 177.639 176.300 0.053 0.000 1.136 549 D CA 1.694 55.729 54.000 0.057 0.000 0.668 549 D CB -0.650 40.182 40.800 0.053 0.000 1.060 549 D HN 1.127 nan 8.370 nan 0.000 0.429 550 G N -2.111 106.722 108.800 0.054 0.000 2.304 550 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.252 550 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.252 550 G C 0.443 175.378 174.900 0.059 0.000 1.014 550 G CA 0.362 45.492 45.100 0.049 0.000 0.619 550 G HN 0.966 nan 8.290 nan 0.000 0.525 551 V N 1.985 121.953 119.914 0.091 0.000 2.509 551 V HA 0.593 4.711 4.120 -0.004 0.000 0.284 551 V C 0.857 177.058 176.094 0.178 0.000 1.047 551 V CA 0.047 62.398 62.300 0.086 0.000 0.952 551 V CB 1.588 33.420 31.823 0.015 0.000 0.988 551 V HN 0.279 nan 8.190 nan 0.000 0.469 552 T N 4.137 118.729 114.554 0.063 0.000 2.889 552 T HA 0.430 4.777 4.350 -0.004 0.000 0.291 552 T C -0.306 174.344 174.700 -0.084 0.000 0.995 552 T CA 0.267 62.411 62.100 0.075 0.000 1.092 552 T CB 0.953 69.830 68.868 0.015 0.000 0.954 552 T HN 0.548 nan 8.240 nan 0.000 0.506 553 Y N 1.274 121.542 120.300 -0.052 0.000 2.844 553 Y HA 0.538 5.086 4.550 -0.003 0.000 0.130 553 Y C 1.639 177.484 175.900 -0.091 0.000 0.874 553 Y CA -0.262 57.786 58.100 -0.087 0.000 1.804 553 Y CB -0.406 38.000 38.460 -0.090 0.000 1.191 553 Y HN 0.725 nan 8.280 nan 0.000 0.336 554 G N 0.361 109.222 108.800 0.102 0.000 2.420 554 G HA2 0.481 4.439 3.960 -0.004 0.000 0.284 554 G HA3 0.481 4.439 3.960 -0.004 0.000 0.284 554 G C -0.868 174.066 174.900 0.058 0.000 1.177 554 G CA -0.204 44.916 45.100 0.033 0.000 0.841 554 G HN 0.208 nan 8.290 nan 0.000 0.527 555 S N -1.009 114.730 115.700 0.066 0.000 2.568 555 S HA 0.870 5.338 4.470 -0.004 0.000 0.293 555 S C 0.141 174.822 174.600 0.134 0.000 1.089 555 S CA -0.347 57.935 58.200 0.137 0.000 0.945 555 S CB 2.135 65.420 63.200 0.142 0.000 1.077 555 S HN 1.095 nan 8.310 nan 0.000 0.485 556 G N -0.075 108.826 108.800 0.168 0.000 2.619 556 G HA2 0.706 4.663 3.960 -0.004 0.000 0.296 556 G HA3 0.706 4.663 3.960 -0.004 0.000 0.296 556 G C -1.420 173.555 174.900 0.125 0.000 1.334 556 G CA -0.586 44.586 45.100 0.119 0.000 0.934 556 G HN 0.668 nan 8.290 nan 0.000 0.476 557 T N -1.490 113.128 114.554 0.107 0.000 3.097 557 T HA 0.797 5.144 4.350 -0.004 0.000 0.332 557 T C -0.735 174.028 174.700 0.104 0.000 1.269 557 T CA 0.663 62.829 62.100 0.110 0.000 1.076 557 T CB 1.168 70.121 68.868 0.142 0.000 1.209 557 T HN 2.150 nan 8.240 nan 0.000 0.474 558 A N 1.805 124.705 122.820 0.134 0.000 2.483 558 A HA 0.639 4.956 4.320 -0.004 0.000 0.294 558 A C 1.009 178.730 177.584 0.228 0.000 1.077 558 A CA 0.146 52.264 52.037 0.134 0.000 0.633 558 A CB -0.070 18.986 19.000 0.094 0.000 1.318 558 A HN 1.464 nan 8.150 nan 0.000 0.455 559 S N -0.110 115.699 115.700 0.182 0.000 2.465 559 S HA 0.121 4.588 4.470 -0.004 0.000 0.241 559 S C 0.803 175.586 174.600 0.305 0.000 1.000 559 S CA 1.420 59.764 58.200 0.241 0.000 0.964 559 S CB -0.818 62.456 63.200 0.123 0.000 0.763 559 S HN 2.253 nan 8.310 nan 0.000 0.512 560 S N -0.752 114.998 115.700 0.085 0.000 2.556 560 S HA 0.532 4.999 4.470 -0.004 0.000 0.271 560 S C 0.092 174.460 174.600 -0.387 0.000 1.135 560 S CA -0.944 56.989 58.200 -0.444 0.000 0.858 560 S CB 2.013 65.030 63.200 -0.305 0.000 1.114 560 S HN 0.097 nan 8.310 nan 0.000 0.468 561 K N 1.431 121.386 120.400 -0.742 0.000 2.103 561 K HA -0.155 4.163 4.320 -0.004 0.000 0.207 561 K C 1.931 178.470 176.600 -0.102 0.000 1.048 561 K CA 1.714 57.843 56.287 -0.263 0.000 0.930 561 K CB -0.248 32.040 32.500 -0.352 0.000 0.716 561 K HN 0.698 nan 8.250 nan 0.000 0.444 562 K N 0.229 120.524 120.400 -0.175 0.000 2.097 562 K HA -0.147 4.171 4.320 -0.004 0.000 0.205 562 K C 2.040 178.606 176.600 -0.057 0.000 1.050 562 K CA 0.975 57.198 56.287 -0.106 0.000 0.938 562 K CB -0.008 32.419 32.500 -0.123 0.000 0.718 562 K HN 0.043 nan 8.250 nan 0.000 0.442 563 L N 0.961 122.152 121.223 -0.054 0.000 2.056 563 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 563 L C 2.384 179.266 176.870 0.021 0.000 1.078 563 L CA 1.938 56.773 54.840 -0.010 0.000 0.749 563 L CB -0.849 41.211 42.059 0.001 0.000 0.901 563 L HN 0.253 nan 8.230 nan 0.000 0.433 564 A N -1.227 121.616 122.820 0.038 0.000 1.969 564 A HA -0.229 4.088 4.320 -0.004 0.000 0.218 564 A C 2.357 179.966 177.584 0.043 0.000 1.169 564 A CA 1.654 53.724 52.037 0.056 0.000 0.635 564 A CB -0.408 18.634 19.000 0.071 0.000 0.810 564 A HN 0.315 nan 8.150 nan 0.000 0.445 565 K N 0.523 120.941 120.400 0.029 0.000 2.026 565 K HA -0.134 4.184 4.320 -0.004 0.000 0.208 565 K C 1.682 178.287 176.600 0.009 0.000 1.048 565 K CA 1.878 58.149 56.287 -0.026 0.000 0.929 565 K CB -0.162 32.286 32.500 -0.087 0.000 0.713 565 K HN 0.499 nan 8.250 nan 0.000 0.439 566 N N 0.411 119.119 118.700 0.014 0.000 2.270 566 N HA -0.094 4.644 4.740 -0.004 0.000 0.181 566 N C 1.398 176.944 175.510 0.061 0.000 1.016 566 N CA 1.008 54.081 53.050 0.040 0.000 0.870 566 N CB -0.002 38.504 38.487 0.031 0.000 0.979 566 N HN 0.244 nan 8.380 nan 0.000 0.431 567 K N 1.162 121.597 120.400 0.058 0.000 2.026 567 K HA 0.016 4.334 4.320 -0.004 0.000 0.208 567 K C 2.152 178.793 176.600 0.068 0.000 1.048 567 K CA 1.197 57.522 56.287 0.062 0.000 0.929 567 K CB -0.118 32.420 32.500 0.063 0.000 0.713 567 K HN 0.087 nan 8.250 nan 0.000 0.439 568 A N 1.584 124.457 122.820 0.088 0.000 1.908 568 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 568 A C 2.371 180.012 177.584 0.096 0.000 1.181 568 A CA 2.012 54.113 52.037 0.106 0.000 0.627 568 A CB -0.722 18.369 19.000 0.151 0.000 0.818 568 A HN 0.353 nan 8.150 nan 0.000 0.445 569 A N -0.464 122.439 122.820 0.138 0.000 1.855 569 A HA -0.129 4.188 4.320 -0.004 0.000 0.215 569 A C 2.257 179.824 177.584 -0.029 0.000 1.191 569 A CA 1.692 53.786 52.037 0.094 0.000 0.613 569 A CB -0.559 18.537 19.000 0.159 0.000 0.829 569 A HN 0.546 nan 8.150 nan 0.000 0.442 570 R N -0.286 120.211 120.500 -0.004 0.000 2.094 570 R HA -0.180 4.157 4.340 -0.004 0.000 0.239 570 R C 2.308 178.552 176.300 -0.094 0.000 1.137 570 R CA 1.757 57.834 56.100 -0.038 0.000 0.943 570 R CB -0.502 29.845 30.300 0.078 0.000 0.850 570 R HN 0.435 nan 8.270 nan 0.000 0.433 571 A N -0.157 122.645 122.820 -0.029 0.000 1.917 571 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 571 A C 2.209 179.747 177.584 -0.076 0.000 1.182 571 A CA 2.205 54.222 52.037 -0.034 0.000 0.633 571 A CB -0.950 18.050 19.000 0.000 0.000 0.819 571 A HN 0.508 nan 8.150 nan 0.000 0.448 572 T N 0.224 114.732 114.554 -0.076 0.000 2.821 572 T HA -0.052 4.296 4.350 -0.004 0.000 0.267 572 T C 1.765 176.346 174.700 -0.199 0.000 1.046 572 T CA 1.112 63.166 62.100 -0.077 0.000 1.139 572 T CB -0.213 68.615 68.868 -0.066 0.000 0.871 572 T HN 0.193 nan 8.240 nan 0.000 0.454 573 L N 1.457 122.462 121.223 -0.363 0.000 2.017 573 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 573 L C 2.439 178.964 176.870 -0.575 0.000 1.073 573 L CA 1.784 56.210 54.840 -0.689 0.000 0.745 573 L CB -1.289 39.976 42.059 -1.323 0.000 0.894 573 L HN 0.387 nan 8.230 nan 0.000 0.432 574 E N -0.405 119.568 120.200 -0.379 0.000 2.118 574 E HA -0.255 4.093 4.350 -0.004 0.000 0.195 574 E C 2.007 178.541 176.600 -0.111 0.000 0.992 574 E CA 1.602 57.921 56.400 -0.135 0.000 0.804 574 E CB -0.153 29.526 29.700 -0.033 0.000 0.741 574 E HN 0.592 nan 8.360 nan 0.000 0.458 575 I N -1.580 118.914 120.570 -0.126 0.000 2.876 575 I HA -0.066 4.102 4.170 -0.004 0.000 0.264 575 I C 1.629 177.694 176.117 -0.087 0.000 1.204 575 I CA 1.048 62.284 61.300 -0.106 0.000 1.485 575 I CB 0.175 38.108 38.000 -0.113 0.000 1.103 575 I HN -0.031 nan 8.210 nan 0.000 0.446 576 L N 0.313 121.464 121.223 -0.119 0.000 2.253 576 L HA 0.315 4.652 4.340 -0.004 0.000 0.205 576 L C 0.641 177.429 176.870 -0.136 0.000 1.078 576 L CA 0.354 55.138 54.840 -0.093 0.000 0.805 576 L CB 0.115 42.120 42.059 -0.091 0.000 0.963 576 L HN 0.072 nan 8.230 nan 0.000 0.459 577 I N 0.919 121.352 120.570 -0.228 0.000 2.330 577 I HA 0.264 4.431 4.170 -0.004 0.000 0.289 577 I C -2.291 173.818 176.117 -0.013 0.000 1.001 577 I CA -2.039 59.173 61.300 -0.147 0.000 1.193 577 I CB 1.326 39.190 38.000 -0.227 0.000 1.345 577 I HN -0.252 nan 8.210 nan 0.000 0.461 578 P HA 0.036 nan 4.420 nan 0.000 0.268 578 P C -0.463 176.882 177.300 0.076 0.000 1.204 578 P CA 0.243 63.365 63.100 0.036 0.000 0.768 578 P CB 0.319 32.034 31.700 0.024 0.000 0.842 579 D N 0.752 121.199 120.400 0.077 0.000 2.772 579 D HA -0.229 4.409 4.640 -0.004 0.000 0.233 579 D C -0.178 176.178 176.300 0.093 0.000 1.143 579 D CA 0.545 54.590 54.000 0.076 0.000 0.700 579 D CB -1.509 39.327 40.800 0.060 0.000 1.076 579 D HN 0.396 nan 8.370 nan 0.000 0.430 580 F N 1.049 120.984 119.950 -0.025 0.000 2.730 580 F HA 0.109 4.634 4.527 -0.004 0.000 0.333 580 F C 1.009 176.801 175.800 -0.014 0.000 1.215 580 F CA -0.210 57.770 58.000 -0.032 0.000 1.388 580 F CB -0.110 38.853 39.000 -0.062 0.000 1.418 580 F HN -0.022 nan 8.300 nan 0.000 0.576 581 V N 0.187 120.031 119.914 -0.117 0.000 2.154 581 V HA 0.313 4.431 4.120 -0.004 0.000 0.265 581 V C 0.695 176.682 176.094 -0.179 0.000 1.293 581 V CA -0.773 61.454 62.300 -0.121 0.000 1.205 581 V CB -0.256 31.547 31.823 -0.034 0.000 1.306 581 V HN 0.579 nan 8.190 nan 0.000 0.479 582 K N -0.090 120.115 120.400 -0.326 0.000 3.445 582 K HA -0.297 4.020 4.320 -0.004 0.000 0.316 582 K C 0.394 176.887 176.600 -0.179 0.000 1.278 582 K CA 1.873 58.007 56.287 -0.255 0.000 0.976 582 K CB -1.101 31.316 32.500 -0.138 0.000 1.238 582 K HN 0.802 nan 8.250 nan 0.000 0.430 593 E N 2.654 122.894 120.200 0.067 0.000 2.115 593 E HA 0.254 4.601 4.350 -0.004 0.000 0.282 593 E C 1.239 177.905 176.600 0.110 0.000 0.987 593 E CA -0.274 56.174 56.400 0.080 0.000 0.797 593 E CB 1.202 30.947 29.700 0.074 0.000 1.086 593 E HN 0.776 nan 8.360 nan 0.000 0.397 594 E N 3.733 124.004 120.200 0.119 0.000 2.037 594 E HA -0.286 4.061 4.350 -0.004 0.000 0.214 594 E C 1.333 178.095 176.600 0.271 0.000 1.041 594 E CA 1.571 58.071 56.400 0.165 0.000 0.872 594 E CB -0.690 29.102 29.700 0.152 0.000 0.785 594 E HN 0.341 nan 8.360 nan 0.000 0.476 595 L N 0.809 122.180 121.223 0.245 0.000 2.885 595 L HA 0.100 4.437 4.340 -0.004 0.000 0.258 595 L C 1.735 178.600 176.870 -0.007 0.000 1.146 595 L CA 1.150 56.044 54.840 0.089 0.000 0.922 595 L CB -1.184 41.014 42.059 0.232 0.000 1.138 595 L HN 0.161 nan 8.230 nan 0.000 0.431 596 E N 0.316 120.615 120.200 0.165 0.000 2.396 596 E HA -0.249 4.098 4.350 -0.004 0.000 0.200 596 E C 1.712 178.416 176.600 0.172 0.000 1.023 596 E CA 1.256 57.748 56.400 0.153 0.000 0.857 596 E CB -0.071 29.730 29.700 0.169 0.000 0.775 596 E HN 0.854 nan 8.360 nan 0.000 0.525 597 Y N -2.113 118.203 120.300 0.026 0.000 2.314 597 Y HA -0.005 4.543 4.550 -0.004 0.000 0.293 597 Y C 1.506 177.416 175.900 0.016 0.000 1.129 597 Y CA 0.308 58.411 58.100 0.005 0.000 1.201 597 Y CB -1.088 37.282 38.460 -0.149 0.000 0.999 597 Y HN -0.060 nan 8.280 nan 0.000 0.541 598 F N 1.849 121.651 119.950 -0.248 0.000 2.481 598 F HA -0.179 4.346 4.527 -0.003 0.000 0.297 598 F C 1.480 177.285 175.800 0.008 0.000 1.095 598 F CA 1.395 59.345 58.000 -0.084 0.000 1.465 598 F CB -0.738 38.215 39.000 -0.079 0.000 1.098 598 F HN 0.296 nan 8.300 nan 0.000 0.585 599 N N -1.113 117.620 118.700 0.056 0.000 2.494 599 N HA -0.079 4.658 4.740 -0.004 0.000 0.182 599 N C 0.155 175.450 175.510 -0.358 0.000 1.076 599 N CA 0.429 53.378 53.050 -0.167 0.000 0.908 599 N CB -0.131 38.169 38.487 -0.312 0.000 0.967 599 N HN 0.438 nan 8.380 nan 0.000 0.449 600 H N 0.009 119.170 119.070 0.151 0.000 2.492 600 H HA 0.372 4.926 4.556 -0.004 0.000 0.264 600 H C -0.744 174.666 175.328 0.137 0.000 1.150 600 H CA -0.184 55.942 56.048 0.130 0.000 0.962 600 H CB 0.678 30.503 29.762 0.105 0.000 1.766 600 H HN 0.111 nan 8.280 nan 0.000 0.589 601 I N 0.973 121.678 120.570 0.225 0.000 2.447 601 I HA 0.363 4.530 4.170 -0.004 0.000 0.287 601 I C -0.558 175.698 176.117 0.233 0.000 1.023 601 I CA -0.619 60.812 61.300 0.219 0.000 1.083 601 I CB 1.230 39.367 38.000 0.229 0.000 1.245 601 I HN 0.059 nan 8.210 nan 0.000 0.434 602 S N 6.734 122.549 115.700 0.190 0.000 2.566 602 S HA 0.201 4.669 4.470 -0.004 0.000 0.280 602 S C 1.446 176.201 174.600 0.257 0.000 1.343 602 S CA -0.320 57.997 58.200 0.194 0.000 1.036 602 S CB 1.034 64.323 63.200 0.148 0.000 0.866 602 S HN 0.608 nan 8.310 nan 0.000 0.526 603 I N 1.112 121.863 120.570 0.302 0.000 2.567 603 I HA -0.138 4.029 4.170 -0.004 0.000 0.257 603 I C 1.499 177.808 176.117 0.320 0.000 1.184 603 I CA 1.313 62.899 61.300 0.476 0.000 1.451 603 I CB -0.220 37.984 38.000 0.341 0.000 1.089 603 I HN 0.685 nan 8.210 nan 0.000 0.441 604 E N 0.213 120.529 120.200 0.193 0.000 2.496 604 E HA 0.025 4.373 4.350 -0.004 0.000 0.200 604 E C 0.013 176.665 176.600 0.087 0.000 1.016 604 E CA -0.202 56.275 56.400 0.128 0.000 0.962 604 E CB 0.110 29.883 29.700 0.120 0.000 1.071 604 E HN 0.245 nan 8.360 nan 0.000 0.457 605 D N 0.833 121.278 120.400 0.075 0.000 2.358 605 D HA 0.015 4.653 4.640 -0.004 0.000 0.258 605 D C 0.740 177.052 176.300 0.020 0.000 1.223 605 D CA 0.156 54.188 54.000 0.053 0.000 0.886 605 D CB 1.193 42.030 40.800 0.062 0.000 1.120 605 D HN -0.058 nan 8.370 nan 0.000 0.482 606 S N 3.918 119.639 115.700 0.036 0.000 2.413 606 S HA -0.240 4.227 4.470 -0.004 0.000 0.237 606 S C 1.722 176.338 174.600 0.026 0.000 1.044 606 S CA 1.244 59.465 58.200 0.035 0.000 1.024 606 S CB 0.028 63.256 63.200 0.047 0.000 0.829 606 S HN 0.591 nan 8.310 nan 0.000 0.475 607 R N 0.413 120.923 120.500 0.018 0.000 2.189 607 R HA 0.068 4.406 4.340 -0.004 0.000 0.218 607 R C 2.050 178.344 176.300 -0.011 0.000 1.074 607 R CA 0.519 56.626 56.100 0.012 0.000 0.991 607 R CB -0.504 29.805 30.300 0.016 0.000 0.883 607 R HN 0.227 nan 8.270 nan 0.000 0.457 608 V N 0.880 120.750 119.914 -0.072 0.000 2.277 608 V HA -0.368 3.749 4.120 -0.004 0.000 0.255 608 V C 1.994 177.979 176.094 -0.181 0.000 1.074 608 V CA 2.167 64.324 62.300 -0.238 0.000 1.058 608 V CB -0.683 30.814 31.823 -0.544 0.000 0.656 608 V HN 0.320 nan 8.190 nan 0.000 0.449 609 Y N 1.613 121.779 120.300 -0.224 0.000 2.070 609 Y HA -0.274 4.274 4.550 -0.004 0.000 0.279 609 Y C 2.803 178.658 175.900 -0.075 0.000 1.134 609 Y CA 2.130 60.136 58.100 -0.156 0.000 1.113 609 Y CB -0.985 37.407 38.460 -0.113 0.000 0.981 609 Y HN 0.602 nan 8.280 nan 0.000 0.487 610 E N -0.219 119.858 120.200 -0.205 0.000 2.086 610 E HA -0.287 4.060 4.350 -0.004 0.000 0.200 610 E C 2.042 178.561 176.600 -0.136 0.000 1.012 610 E CA 2.071 58.315 56.400 -0.261 0.000 0.812 610 E CB -0.945 28.685 29.700 -0.117 0.000 0.743 610 E HN 0.429 nan 8.360 nan 0.000 0.453 611 L N 1.784 122.996 121.223 -0.018 0.000 1.989 611 L HA -0.197 4.140 4.340 -0.004 0.000 0.211 611 L C 3.044 180.021 176.870 0.178 0.000 1.071 611 L CA 2.654 57.564 54.840 0.115 0.000 0.749 611 L CB -1.304 40.887 42.059 0.221 0.000 0.890 611 L HN 0.482 nan 8.230 nan 0.000 0.431 612 T N -4.388 110.234 114.554 0.113 0.000 2.759 612 T HA -0.198 4.150 4.350 -0.004 0.000 0.269 612 T C 2.037 176.743 174.700 0.010 0.000 1.042 612 T CA 1.635 63.765 62.100 0.050 0.000 1.140 612 T CB -0.685 68.151 68.868 -0.055 0.000 0.864 612 T HN 0.237 nan 8.240 nan 0.000 0.455 613 S N 1.572 117.207 115.700 -0.109 0.000 2.344 613 S HA -0.063 4.405 4.470 -0.004 0.000 0.217 613 S C 1.992 176.560 174.600 -0.054 0.000 1.033 613 S CA 1.475 59.585 58.200 -0.150 0.000 1.017 613 S CB -0.461 62.521 63.200 -0.363 0.000 0.941 613 S HN 0.688 nan 8.310 nan 0.000 0.430 614 K N 1.443 121.817 120.400 -0.043 0.000 2.001 614 K HA -0.150 4.168 4.320 -0.004 0.000 0.214 614 K C 2.107 178.743 176.600 0.061 0.000 1.050 614 K CA 1.504 57.794 56.287 0.004 0.000 0.934 614 K CB -0.465 32.041 32.500 0.010 0.000 0.718 614 K HN 0.296 nan 8.250 nan 0.000 0.443 615 A N 0.107 123.009 122.820 0.136 0.000 2.125 615 A HA 0.028 4.345 4.320 -0.004 0.000 0.219 615 A C 1.339 178.994 177.584 0.118 0.000 1.156 615 A CA 1.418 53.569 52.037 0.190 0.000 0.671 615 A CB -0.817 18.407 19.000 0.373 0.000 0.794 615 A HN 0.721 nan 8.150 nan 0.000 0.459 616 G N -1.657 107.186 108.800 0.072 0.000 2.212 616 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.255 616 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.255 616 G C -0.174 174.750 174.900 0.040 0.000 1.062 616 G CA 0.311 45.437 45.100 0.044 0.000 0.815 616 G HN 0.314 nan 8.290 nan 0.000 0.497 617 L N -0.889 120.354 121.223 0.035 0.000 2.298 617 L HA 0.682 5.020 4.340 -0.004 0.000 0.268 617 L C 1.114 178.006 176.870 0.038 0.000 1.010 617 L CA -1.279 53.571 54.840 0.017 0.000 0.812 617 L CB 0.599 42.634 42.059 -0.040 0.000 1.331 617 L HN 0.016 nan 8.230 nan 0.000 0.450 618 L N 0.440 121.689 121.223 0.043 0.000 2.514 618 L HA 0.029 4.366 4.340 -0.004 0.000 0.280 618 L C 0.994 177.938 176.870 0.123 0.000 1.223 618 L CA 0.671 55.551 54.840 0.066 0.000 0.864 618 L CB 0.015 42.099 42.059 0.042 0.000 1.118 618 L HN 0.811 nan 8.230 nan 0.000 0.494 619 S N 2.784 118.568 115.700 0.141 0.000 2.632 619 S HA 0.407 4.874 4.470 -0.004 0.000 0.267 619 S C -1.808 172.897 174.600 0.174 0.000 1.276 619 S CA -1.057 57.269 58.200 0.209 0.000 0.998 619 S CB 0.885 64.242 63.200 0.262 0.000 0.953 619 S HN 0.495 nan 8.310 nan 0.000 0.547 620 P HA -0.157 nan 4.420 nan 0.000 0.216 620 P C 1.116 178.476 177.300 0.100 0.000 1.157 620 P CA 1.511 64.758 63.100 0.245 0.000 0.880 620 P CB -0.181 31.564 31.700 0.076 0.000 0.791 621 Y N 0.212 120.397 120.300 -0.192 0.000 2.181 621 Y HA -0.288 4.259 4.550 -0.004 0.000 0.288 621 Y C 2.486 178.014 175.900 -0.621 0.000 1.146 621 Y CA 1.227 59.105 58.100 -0.371 0.000 1.164 621 Y CB -0.198 38.057 38.460 -0.340 0.000 0.982 621 Y HN -0.013 nan 8.280 nan 0.000 0.515 622 Q N -0.147 119.460 119.800 -0.323 0.000 2.020 622 Q HA -0.226 4.112 4.340 -0.004 0.000 0.202 622 Q C 2.128 177.969 176.000 -0.265 0.000 0.982 622 Q CA 1.656 57.264 55.803 -0.325 0.000 0.838 622 Q CB -0.072 28.626 28.738 -0.068 0.000 0.899 622 Q HN 0.471 nan 8.270 nan 0.000 0.423 623 I N 0.950 121.429 120.570 -0.151 0.000 2.335 623 I HA -0.263 3.905 4.170 -0.004 0.000 0.251 623 I C 2.237 178.118 176.117 -0.394 0.000 1.129 623 I CA 1.177 62.347 61.300 -0.216 0.000 1.402 623 I CB -0.950 36.975 38.000 -0.125 0.000 1.069 623 I HN 0.358 nan 8.210 nan 0.000 0.424 624 L N 0.147 121.189 121.223 -0.302 0.000 2.056 624 L HA -0.247 4.091 4.340 -0.004 0.000 0.207 624 L C 2.568 179.287 176.870 -0.252 0.000 1.078 624 L CA 1.674 56.353 54.840 -0.268 0.000 0.749 624 L CB -0.577 41.393 42.059 -0.148 0.000 0.901 624 L HN 0.333 nan 8.230 nan 0.000 0.433 625 H N -0.807 118.086 119.070 -0.295 0.000 2.319 625 H HA -0.202 4.352 4.556 -0.002 0.000 0.297 625 H C 2.199 177.364 175.328 -0.272 0.000 1.097 625 H CA 1.227 57.102 56.048 -0.288 0.000 1.285 625 H CB 0.261 29.835 29.762 -0.313 0.000 1.368 625 H HN 0.289 nan 8.280 nan 0.000 0.495 626 E N 0.457 120.542 120.200 -0.192 0.000 2.058 626 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 626 E C 2.553 178.911 176.600 -0.403 0.000 0.997 626 E CA 0.817 57.063 56.400 -0.257 0.000 0.801 626 E CB -0.793 28.741 29.700 -0.277 0.000 0.746 626 E HN 0.409 nan 8.360 nan 0.000 0.450 627 C N 0.763 119.604 119.300 -0.764 0.000 2.398 627 C HA -0.147 4.311 4.460 -0.004 0.000 0.276 627 C C 2.825 177.680 174.990 -0.224 0.000 1.222 627 C CA 0.825 59.454 59.018 -0.649 0.000 1.746 627 C CB -1.213 26.190 27.740 -0.561 0.000 2.039 627 C HN 0.373 nan 8.230 nan 0.000 0.470 628 L N 0.528 121.644 121.223 -0.178 0.000 2.046 628 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 628 L C 2.802 179.623 176.870 -0.082 0.000 1.077 628 L CA 1.914 56.697 54.840 -0.095 0.000 0.747 628 L CB -0.758 41.260 42.059 -0.067 0.000 0.896 628 L HN 0.415 nan 8.230 nan 0.000 0.432 629 K N 0.420 120.763 120.400 -0.096 0.000 2.002 629 K HA -0.147 4.171 4.320 -0.004 0.000 0.209 629 K C 1.868 178.423 176.600 -0.076 0.000 1.048 629 K CA 1.342 57.578 56.287 -0.085 0.000 0.930 629 K CB -0.199 32.251 32.500 -0.084 0.000 0.714 629 K HN 0.279 nan 8.250 nan 0.000 0.438 630 R N 1.073 121.539 120.500 -0.056 0.000 2.328 630 R HA 0.059 4.396 4.340 -0.004 0.000 0.206 630 R C -0.427 175.852 176.300 -0.036 0.000 0.990 630 R CA 0.152 56.229 56.100 -0.039 0.000 1.085 630 R CB -0.314 29.998 30.300 0.020 0.000 0.998 630 R HN 0.196 nan 8.270 nan 0.000 0.484 631 N N -0.247 118.431 118.700 -0.035 0.000 2.352 631 N HA 0.118 4.856 4.740 -0.004 0.000 0.291 631 N C -1.480 174.053 175.510 0.038 0.000 1.040 631 N CA -0.598 52.452 53.050 0.000 0.000 0.864 631 N CB 1.513 40.004 38.487 0.007 0.000 1.440 631 N HN 0.106 nan 8.380 nan 0.000 0.483 632 H N 1.217 120.268 119.070 -0.032 0.000 2.848 632 H HA 0.293 4.847 4.556 -0.004 0.000 0.317 632 H C 0.672 175.992 175.328 -0.014 0.000 1.046 632 H CA 0.193 56.226 56.048 -0.025 0.000 1.470 632 H CB 0.400 30.147 29.762 -0.024 0.000 1.483 632 H HN 0.863 nan 8.280 nan 0.000 0.548 633 G N 5.599 114.510 108.800 0.185 0.000 2.342 633 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.267 633 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.267 633 G C 0.498 175.424 174.900 0.042 0.000 0.922 633 G CA 0.122 45.261 45.100 0.066 0.000 1.342 633 G HN 0.570 nan 8.290 nan 0.000 0.430 634 M N 0.445 120.067 119.600 0.038 0.000 2.313 634 M HA 0.301 4.778 4.480 -0.004 0.000 0.273 634 M C 1.493 177.811 176.300 0.031 0.000 1.049 634 M CA 1.095 56.412 55.300 0.029 0.000 1.004 634 M CB -0.308 32.300 32.600 0.013 0.000 1.461 634 M HN 1.884 nan 8.290 nan 0.000 0.514 635 G N 1.245 110.061 108.800 0.025 0.000 2.587 635 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.212 635 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.212 635 G C -1.171 173.742 174.900 0.022 0.000 1.327 635 G CA -0.790 44.324 45.100 0.023 0.000 0.898 635 G HN 0.313 nan 8.290 nan 0.000 0.551 636 D N 0.570 120.984 120.400 0.024 0.000 2.192 636 D HA 0.595 5.233 4.640 -0.004 0.000 0.246 636 D C -0.289 176.033 176.300 0.037 0.000 1.042 636 D CA 0.125 54.139 54.000 0.023 0.000 0.847 636 D CB 1.621 42.433 40.800 0.019 0.000 1.186 636 D HN 0.398 nan 8.370 nan 0.000 0.461 637 T N 0.913 115.490 114.554 0.039 0.000 2.815 637 T HA 0.513 4.861 4.350 -0.004 0.000 0.289 637 T C -0.138 174.608 174.700 0.077 0.000 1.000 637 T CA -0.609 61.529 62.100 0.063 0.000 0.958 637 T CB 0.982 69.894 68.868 0.073 0.000 0.944 637 T HN 0.444 nan 8.240 nan 0.000 0.442 638 S N 2.941 118.688 115.700 0.078 0.000 2.638 638 S HA 0.863 5.331 4.470 -0.004 0.000 0.274 638 S C -1.139 173.500 174.600 0.065 0.000 1.157 638 S CA -1.068 57.178 58.200 0.076 0.000 0.826 638 S CB 1.388 64.620 63.200 0.052 0.000 1.139 638 S HN 0.857 nan 8.310 nan 0.000 0.474 639 I N -1.219 119.380 120.570 0.048 0.000 2.686 639 I HA 0.748 4.915 4.170 -0.004 0.000 0.295 639 I C -1.235 174.909 176.117 0.044 0.000 1.114 639 I CA -0.864 60.454 61.300 0.029 0.000 1.038 639 I CB 2.155 40.128 38.000 -0.045 0.000 1.238 639 I HN 0.848 nan 8.210 nan 0.000 0.420 640 K N 4.719 125.159 120.400 0.066 0.000 2.345 640 K HA 0.550 4.867 4.320 -0.004 0.000 0.255 640 K C -2.110 174.567 176.600 0.128 0.000 0.934 640 K CA -0.510 55.821 56.287 0.074 0.000 0.801 640 K CB 2.099 34.617 32.500 0.030 0.000 1.137 640 K HN 0.655 nan 8.250 nan 0.000 0.424 641 F N 2.843 122.771 119.950 -0.036 0.000 2.575 641 F HA 0.486 5.011 4.527 -0.004 0.000 0.330 641 F C -0.947 174.823 175.800 -0.049 0.000 1.056 641 F CA -0.161 57.813 58.000 -0.043 0.000 0.964 641 F CB 1.471 40.441 39.000 -0.049 0.000 1.258 641 F HN 0.799 nan 8.300 nan 0.000 0.484 650 K N 1.629 122.140 120.400 0.186 0.000 2.378 650 K HA 0.268 4.586 4.320 -0.004 0.000 0.288 650 K C -0.024 176.811 176.600 0.392 0.000 1.057 650 K CA 0.213 56.686 56.287 0.310 0.000 0.971 650 K CB 0.499 33.213 32.500 0.358 0.000 0.975 650 K HN 0.563 nan 8.250 nan 0.000 0.475 651 S N 2.630 118.426 115.700 0.160 0.000 2.489 651 S HA 0.201 4.669 4.470 -0.004 0.000 0.291 651 S C -0.346 173.927 174.600 -0.545 0.000 1.151 651 S CA -1.079 57.038 58.200 -0.139 0.000 1.082 651 S CB 1.392 64.452 63.200 -0.233 0.000 1.019 651 S HN 0.672 nan 8.310 nan 0.000 0.492 652 E N 1.621 121.206 120.200 -1.025 0.000 2.349 652 E HA 0.465 4.813 4.350 -0.004 0.000 0.265 652 E C -0.888 175.293 176.600 -0.697 0.000 1.064 652 E CA -0.857 54.661 56.400 -1.471 0.000 0.886 652 E CB 0.440 28.943 29.700 -1.996 0.000 1.036 652 E HN 0.805 nan 8.360 nan 0.000 0.413 653 Y N -0.295 119.703 120.300 -0.503 0.000 2.633 653 Y HA 0.732 5.280 4.550 -0.004 0.000 0.339 653 Y C -1.296 174.489 175.900 -0.192 0.000 1.045 653 Y CA -1.596 56.363 58.100 -0.235 0.000 1.098 653 Y CB 1.304 39.711 38.460 -0.089 0.000 1.296 653 Y HN 0.259 nan 8.280 nan 0.000 0.494 654 V N 3.210 123.234 119.914 0.184 0.000 2.577 654 V HA 0.320 4.438 4.120 -0.004 0.000 0.294 654 V C -0.913 175.264 176.094 0.139 0.000 1.052 654 V CA -0.687 61.680 62.300 0.113 0.000 0.891 654 V CB 1.549 33.373 31.823 0.001 0.000 1.017 654 V HN 0.952 nan 8.190 nan 0.000 0.436 655 M N 4.549 124.245 119.600 0.159 0.000 2.227 655 M HA 0.865 5.342 4.480 -0.004 0.000 0.335 655 M C -0.298 176.056 176.300 0.089 0.000 1.053 655 M CA -0.302 55.055 55.300 0.095 0.000 0.973 655 M CB 1.515 34.151 32.600 0.059 0.000 1.623 655 M HN 0.768 nan 8.290 nan 0.000 0.434 656 A N 3.922 126.787 122.820 0.075 0.000 2.350 656 A HA 0.782 5.100 4.320 -0.004 0.000 0.324 656 A C -1.443 176.190 177.584 0.082 0.000 1.118 656 A CA -0.589 51.494 52.037 0.078 0.000 0.783 656 A CB 1.440 20.474 19.000 0.057 0.000 1.236 656 A HN 0.993 nan 8.150 nan 0.000 0.457 657 C N 2.747 122.107 119.300 0.100 0.000 2.982 657 C HA 0.639 5.097 4.460 -0.004 0.000 0.372 657 C C 0.762 175.835 174.990 0.138 0.000 1.061 657 C CA 0.838 59.913 59.018 0.096 0.000 1.309 657 C CB -0.556 27.230 27.740 0.076 0.000 1.766 657 C HN 2.820 nan 8.230 nan 0.000 0.504 658 G N 6.402 115.257 108.800 0.091 0.000 2.547 658 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.271 658 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.271 658 G C 0.641 175.563 174.900 0.036 0.000 1.209 658 G CA 0.443 45.592 45.100 0.081 0.000 0.959 658 G HN 1.575 nan 8.290 nan 0.000 0.563 659 K N 0.844 121.210 120.400 -0.057 0.000 2.589 659 K HA 0.082 4.400 4.320 -0.004 0.000 0.192 659 K C 0.279 176.698 176.600 -0.302 0.000 1.029 659 K CA 1.183 57.350 56.287 -0.200 0.000 1.031 659 K CB -0.109 32.222 32.500 -0.282 0.000 0.821 659 K HN 0.676 nan 8.250 nan 0.000 0.502 660 H N 0.507 119.581 119.070 0.007 0.000 2.476 660 H HA 0.240 4.794 4.556 -0.004 0.000 0.328 660 H C -0.902 174.440 175.328 0.024 0.000 1.073 660 H CA -0.465 55.592 56.048 0.015 0.000 1.229 660 H CB 2.019 31.790 29.762 0.015 0.000 1.432 660 H HN 0.034 nan 8.280 nan 0.000 0.477 661 T N 3.088 117.720 114.554 0.130 0.000 2.841 661 T HA 0.570 4.918 4.350 -0.004 0.000 0.285 661 T C -1.156 173.604 174.700 0.099 0.000 0.991 661 T CA -0.631 61.525 62.100 0.093 0.000 0.966 661 T CB 0.590 69.489 68.868 0.052 0.000 0.962 661 T HN 0.346 nan 8.240 nan 0.000 0.438 662 V N 6.335 126.314 119.914 0.108 0.000 2.735 662 V HA 0.768 4.886 4.120 -0.004 0.000 0.310 662 V C -0.655 175.505 176.094 0.111 0.000 1.061 662 V CA -0.881 61.492 62.300 0.121 0.000 0.913 662 V CB 2.113 34.031 31.823 0.158 0.000 1.005 662 V HN 0.968 nan 8.190 nan 0.000 0.428 663 R N 3.275 123.787 120.500 0.020 0.000 2.725 663 R HA 0.929 5.266 4.340 -0.004 0.000 0.277 663 R C -0.338 175.708 176.300 -0.423 0.000 0.987 663 R CA -0.730 55.232 56.100 -0.231 0.000 0.901 663 R CB 2.398 32.578 30.300 -0.199 0.000 1.207 663 R HN 0.869 nan 8.270 nan 0.000 0.463 664 G N 0.288 108.349 108.800 -1.233 0.000 2.634 664 G HA2 0.457 4.415 3.960 -0.004 0.000 0.309 664 G HA3 0.457 4.415 3.960 -0.004 0.000 0.309 664 G C -1.943 172.386 174.900 -0.952 0.000 1.299 664 G CA -0.723 43.888 45.100 -0.815 0.000 0.798 664 G HN 0.395 nan 8.290 nan 0.000 0.490 665 W N -0.304 120.822 121.300 -0.290 0.000 2.882 665 W HA 0.562 5.220 4.660 -0.003 0.000 0.345 665 W C -0.214 176.427 176.519 0.203 0.000 1.125 665 W CA -0.474 56.842 57.345 -0.048 0.000 1.167 665 W CB 2.151 31.588 29.460 -0.038 0.000 1.431 665 W HN 0.981 nan 8.180 nan 0.000 0.543 666 C N 0.046 119.540 119.300 0.324 0.000 3.285 666 C HA 0.453 4.911 4.460 -0.004 0.000 0.325 666 C C 0.626 175.755 174.990 0.231 0.000 1.304 666 C CA -0.964 58.224 59.018 0.283 0.000 1.319 666 C CB 2.015 29.917 27.740 0.270 0.000 1.640 666 C HN 0.738 nan 8.230 nan 0.000 0.477 667 K N 1.074 121.579 120.400 0.175 0.000 2.305 667 K HA 0.180 4.498 4.320 -0.004 0.000 0.199 667 K C 0.246 176.931 176.600 0.142 0.000 1.047 667 K CA 1.168 57.542 56.287 0.146 0.000 0.976 667 K CB -0.100 32.464 32.500 0.107 0.000 0.765 667 K HN 0.917 nan 8.250 nan 0.000 0.474 668 N N -1.772 117.007 118.700 0.132 0.000 2.647 668 N HA 0.027 4.765 4.740 -0.004 0.000 0.259 668 N C 0.040 175.536 175.510 -0.022 0.000 1.098 668 N CA -0.755 52.347 53.050 0.086 0.000 0.984 668 N CB 1.085 39.588 38.487 0.027 0.000 1.683 668 N HN -0.170 nan 8.380 nan 0.000 0.501 669 K N 2.060 122.319 120.400 -0.235 0.000 2.097 669 K HA -0.342 3.975 4.320 -0.004 0.000 0.214 669 K C 1.475 177.846 176.600 -0.381 0.000 1.052 669 K CA 1.916 57.825 56.287 -0.631 0.000 0.932 669 K CB -0.136 31.493 32.500 -1.452 0.000 0.716 669 K HN 0.717 nan 8.250 nan 0.000 0.455 670 R N 0.333 120.666 120.500 -0.278 0.000 2.091 670 R HA -0.122 4.215 4.340 -0.004 0.000 0.238 670 R C 2.123 178.283 176.300 -0.233 0.000 1.136 670 R CA 1.851 57.821 56.100 -0.216 0.000 0.959 670 R CB -0.037 30.198 30.300 -0.107 0.000 0.856 670 R HN 0.200 nan 8.270 nan 0.000 0.437 671 V N -0.368 119.449 119.914 -0.161 0.000 2.725 671 V HA 0.035 4.153 4.120 -0.004 0.000 0.247 671 V C 2.318 178.267 176.094 -0.242 0.000 1.058 671 V CA 1.464 63.664 62.300 -0.167 0.000 1.080 671 V CB -0.189 31.623 31.823 -0.018 0.000 0.713 671 V HN 0.602 nan 8.190 nan 0.000 0.465 672 G N -0.038 108.627 108.800 -0.224 0.000 2.442 672 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.219 672 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.219 672 G C 1.619 176.127 174.900 -0.653 0.000 1.141 672 G CA 1.042 45.907 45.100 -0.391 0.000 0.763 672 G HN 0.460 nan 8.290 nan 0.000 0.554 673 K N -0.296 119.785 120.400 -0.531 0.000 2.097 673 K HA -0.120 4.197 4.320 -0.004 0.000 0.206 673 K C 2.591 178.859 176.600 -0.553 0.000 1.049 673 K CA 1.187 57.118 56.287 -0.593 0.000 0.933 673 K CB -0.052 32.065 32.500 -0.639 0.000 0.717 673 K HN 0.184 nan 8.250 nan 0.000 0.442 674 Q N 0.716 120.201 119.800 -0.524 0.000 2.083 674 Q HA -0.088 4.250 4.340 -0.004 0.000 0.198 674 Q C 2.310 178.139 176.000 -0.286 0.000 0.969 674 Q CA 1.050 56.580 55.803 -0.455 0.000 0.838 674 Q CB -0.327 27.969 28.738 -0.737 0.000 0.900 674 Q HN 0.360 nan 8.270 nan 0.000 0.436 675 L N 0.285 121.339 121.223 -0.282 0.000 1.989 675 L HA -0.211 4.127 4.340 -0.004 0.000 0.211 675 L C 2.506 179.292 176.870 -0.141 0.000 1.071 675 L CA 1.428 56.174 54.840 -0.157 0.000 0.749 675 L CB -0.945 41.047 42.059 -0.111 0.000 0.890 675 L HN 0.135 nan 8.230 nan 0.000 0.431 676 A N -0.199 122.419 122.820 -0.336 0.000 1.917 676 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 676 A C 2.511 180.049 177.584 -0.077 0.000 1.182 676 A CA 2.321 54.235 52.037 -0.205 0.000 0.633 676 A CB -0.744 18.012 19.000 -0.406 0.000 0.819 676 A HN 0.445 nan 8.150 nan 0.000 0.448 677 S N -0.227 115.405 115.700 -0.112 0.000 2.359 677 S HA -0.247 4.221 4.470 -0.004 0.000 0.224 677 S C 2.086 176.719 174.600 0.056 0.000 1.035 677 S CA 1.599 59.794 58.200 -0.009 0.000 1.018 677 S CB -0.427 62.778 63.200 0.008 0.000 0.876 677 S HN 0.713 nan 8.310 nan 0.000 0.448 678 Q N 1.097 120.939 119.800 0.070 0.000 2.045 678 Q HA -0.184 4.153 4.340 -0.004 0.000 0.206 678 Q C 2.263 178.346 176.000 0.138 0.000 0.991 678 Q CA 1.418 57.322 55.803 0.170 0.000 0.851 678 Q CB -0.301 28.508 28.738 0.117 0.000 0.911 678 Q HN 0.529 nan 8.270 nan 0.000 0.418 679 K N 0.336 120.793 120.400 0.094 0.000 2.020 679 K HA -0.174 4.144 4.320 -0.004 0.000 0.212 679 K C 2.132 178.759 176.600 0.046 0.000 1.050 679 K CA 1.357 57.697 56.287 0.088 0.000 0.929 679 K CB -0.260 32.304 32.500 0.108 0.000 0.714 679 K HN 0.179 nan 8.250 nan 0.000 0.443 680 I N 1.207 121.789 120.570 0.020 0.000 2.194 680 I HA -0.266 3.902 4.170 -0.004 0.000 0.246 680 I C 2.378 178.452 176.117 -0.072 0.000 1.093 680 I CA 1.199 62.462 61.300 -0.062 0.000 1.355 680 I CB -0.935 37.046 38.000 -0.031 0.000 1.046 680 I HN 0.156 nan 8.210 nan 0.000 0.413 681 L N 0.554 121.796 121.223 0.033 0.000 2.012 681 L HA -0.232 4.105 4.340 -0.004 0.000 0.210 681 L C 2.641 179.633 176.870 0.204 0.000 1.073 681 L CA 1.781 56.695 54.840 0.123 0.000 0.748 681 L CB -1.416 40.698 42.059 0.092 0.000 0.891 681 L HN 0.303 nan 8.230 nan 0.000 0.431 682 Q N -0.909 118.964 119.800 0.121 0.000 2.050 682 Q HA -0.178 4.160 4.340 -0.004 0.000 0.202 682 Q C 2.116 178.133 176.000 0.028 0.000 0.980 682 Q CA 1.532 57.398 55.803 0.106 0.000 0.840 682 Q CB -0.366 28.432 28.738 0.100 0.000 0.898 682 Q HN 0.293 nan 8.270 nan 0.000 0.424 683 L N 0.048 121.240 121.223 -0.053 0.000 2.079 683 L HA -0.160 4.177 4.340 -0.004 0.000 0.210 683 L C 2.240 178.954 176.870 -0.260 0.000 1.081 683 L CA 1.555 56.303 54.840 -0.153 0.000 0.752 683 L CB -1.096 40.791 42.059 -0.286 0.000 0.896 683 L HN 0.397 nan 8.230 nan 0.000 0.433 684 L N -1.358 119.674 121.223 -0.318 0.000 2.217 684 L HA -0.150 4.188 4.340 -0.004 0.000 0.211 684 L C 0.437 177.001 176.870 -0.510 0.000 1.107 684 L CA 0.683 55.264 54.840 -0.431 0.000 0.783 684 L CB -0.254 41.494 42.059 -0.518 0.000 0.919 684 L HN 0.387 nan 8.230 nan 0.000 0.442 685 H N -1.411 117.639 119.070 -0.033 0.000 2.355 685 H HA 0.154 4.707 4.556 -0.004 0.000 0.232 685 H C -1.698 173.599 175.328 -0.051 0.000 1.422 685 H CA -1.851 54.220 56.048 0.038 0.000 1.261 685 H CB -0.094 29.713 29.762 0.076 0.000 1.595 685 H HN -0.029 nan 8.280 nan 0.000 0.529 686 P HA -0.242 nan 4.420 nan 0.000 0.219 686 P C 0.282 177.366 177.300 -0.361 0.000 1.145 686 P CA 1.502 64.424 63.100 -0.296 0.000 0.813 686 P CB 0.371 31.796 31.700 -0.457 0.000 0.771 687 H N -1.720 117.390 119.070 0.066 0.000 2.486 687 H HA 0.347 4.900 4.556 -0.004 0.000 0.284 687 H C 0.040 175.398 175.328 0.049 0.000 1.103 687 H CA -0.385 55.678 56.048 0.025 0.000 1.089 687 H CB 0.549 30.285 29.762 -0.043 0.000 1.603 687 H HN -0.014 nan 8.280 nan 0.000 0.557 688 V N 2.035 122.037 119.914 0.147 0.000 2.409 688 V HA 0.095 4.213 4.120 -0.004 0.000 0.291 688 V C 1.265 177.420 176.094 0.101 0.000 1.020 688 V CA -0.504 61.871 62.300 0.125 0.000 0.848 688 V CB 2.548 34.443 31.823 0.119 0.000 0.990 688 V HN 0.285 nan 8.190 nan 0.000 0.430 689 K N 5.146 125.607 120.400 0.101 0.000 2.063 689 K HA 0.043 4.361 4.320 -0.004 0.000 0.204 689 K C 0.699 177.376 176.600 0.128 0.000 1.039 689 K CA 0.876 57.230 56.287 0.112 0.000 0.957 689 K CB 0.137 32.706 32.500 0.114 0.000 0.764 689 K HN 0.818 nan 8.250 nan 0.000 0.447 690 N N -1.119 117.649 118.700 0.113 0.000 2.495 690 N HA -0.042 4.696 4.740 -0.004 0.000 0.280 690 N C 0.156 175.761 175.510 0.158 0.000 1.168 690 N CA -0.843 52.297 53.050 0.151 0.000 0.978 690 N CB 0.307 38.851 38.487 0.096 0.000 1.191 690 N HN 0.280 nan 8.380 nan 0.000 0.497 691 W N 1.426 122.753 121.300 0.044 0.000 2.525 691 W HA 0.068 4.725 4.660 -0.004 0.000 0.259 691 W C 1.291 177.777 176.519 -0.056 0.000 1.253 691 W CA 1.056 58.401 57.345 -0.000 0.000 1.262 691 W CB -0.231 29.260 29.460 0.051 0.000 1.122 691 W HN 0.824 nan 8.180 nan 0.000 0.607 692 G N 0.106 108.975 108.800 0.116 0.000 2.448 692 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.219 692 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.219 692 G C 1.609 176.433 174.900 -0.126 0.000 1.127 692 G CA 1.155 46.263 45.100 0.012 0.000 0.766 692 G HN 0.229 nan 8.290 nan 0.000 0.552 693 S N 0.189 115.800 115.700 -0.149 0.000 2.387 693 S HA -0.004 4.464 4.470 -0.004 0.000 0.226 693 S C 2.148 176.542 174.600 -0.344 0.000 1.026 693 S CA 0.426 58.514 58.200 -0.186 0.000 0.972 693 S CB -0.115 63.020 63.200 -0.108 0.000 0.814 693 S HN 0.165 nan 8.310 nan 0.000 0.477 694 L N 1.512 122.439 121.223 -0.494 0.000 2.093 694 L HA 0.093 4.430 4.340 -0.004 0.000 0.208 694 L C 2.032 178.585 176.870 -0.528 0.000 1.085 694 L CA 1.327 55.775 54.840 -0.652 0.000 0.755 694 L CB -0.901 40.527 42.059 -1.053 0.000 0.904 694 L HN 0.296 nan 8.230 nan 0.000 0.435 695 L N -1.046 119.892 121.223 -0.475 0.000 2.083 695 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 695 L C 2.418 179.145 176.870 -0.238 0.000 1.083 695 L CA 1.060 55.718 54.840 -0.304 0.000 0.752 695 L CB -0.326 41.588 42.059 -0.241 0.000 0.899 695 L HN 0.251 nan 8.230 nan 0.000 0.433 696 R N -1.076 119.276 120.500 -0.246 0.000 2.299 696 R HA 0.018 4.356 4.340 -0.004 0.000 0.197 696 R C 1.946 178.073 176.300 -0.289 0.000 0.971 696 R CA 0.596 56.573 56.100 -0.205 0.000 1.030 696 R CB 0.038 30.246 30.300 -0.152 0.000 0.932 696 R HN 0.408 nan 8.270 nan 0.000 0.477 697 M N -1.273 118.044 119.600 -0.471 0.000 2.412 697 M HA 0.031 4.509 4.480 -0.004 0.000 0.263 697 M C 0.624 176.478 176.300 -0.743 0.000 1.122 697 M CA 1.482 56.328 55.300 -0.758 0.000 1.179 697 M CB 0.459 32.271 32.600 -1.314 0.000 1.335 697 M HN 0.078 nan 8.290 nan 0.000 0.465 698 Y N -1.515 118.649 120.300 -0.227 0.000 2.557 698 Y HA 0.385 4.933 4.550 -0.004 0.000 0.247 698 Y C 1.685 177.494 175.900 -0.151 0.000 1.164 698 Y CA -0.428 57.562 58.100 -0.183 0.000 1.218 698 Y CB -0.057 38.281 38.460 -0.204 0.000 1.210 698 Y HN 0.144 nan 8.280 nan 0.000 0.529 699 G N 0.634 109.390 108.800 -0.073 0.000 2.726 699 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.221 699 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.221 699 G C 1.463 176.332 174.900 -0.052 0.000 1.327 699 G CA 0.236 45.298 45.100 -0.063 0.000 0.884 699 G HN 0.183 nan 8.290 nan 0.000 0.581 700 R N 0.886 121.344 120.500 -0.070 0.000 2.072 700 R HA 0.089 4.427 4.340 -0.004 0.000 0.221 700 R C 1.508 177.776 176.300 -0.054 0.000 1.166 700 R CA 0.916 56.985 56.100 -0.051 0.000 0.917 700 R CB -0.850 29.421 30.300 -0.049 0.000 0.815 700 R HN 0.411 nan 8.270 nan 0.000 0.444 701 E N 0.000 120.152 120.200 -0.080 0.000 2.725 701 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 701 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 701 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 701 E HN 0.000 nan 8.360 nan 0.000 0.440