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 3g07_1_B DATA FIRST_RESID 431 DATA SEQUENCE DGRLRVLKPE WFRGRDVLDL GCNVGHLTLS IACKWGPSRX VGLDIDSRLI DATA SEQUENCE HSARQNIXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVP LDGADTSVFP NNVVFVTGNY VLDRDDLVEA QTPEYDVVLC DATA SEQUENCE LSLTKWVHLN WGDEGLKRXF RRIYRHLRPG GILVLEPQPW SSYGKRKTLT DATA SEQUENCE ETIYKNYYRI QLKPEQFSSY LTSPDVGFSS YELVXXXXXX XXXXXRPVYL DATA SEQUENCE FHKAR 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 431 D HA 0.000 nan 4.640 nan 0.000 0.175 431 D C 0.000 176.275 176.300 -0.042 0.000 2.045 431 D CA 0.000 53.956 54.000 -0.072 0.000 0.868 431 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 432 G N 0.407 109.198 108.800 -0.015 0.000 2.469 432 G HA2 0.029 3.990 3.960 0.003 0.000 0.220 432 G HA3 0.029 3.990 3.960 0.003 0.000 0.220 432 G C 1.945 176.860 174.900 0.026 0.000 1.136 432 G CA 3.009 48.113 45.100 0.006 0.000 0.759 432 G HN 1.098 nan 8.290 nan 0.000 0.562 433 R N -0.231 120.288 120.500 0.032 0.000 2.189 433 R HA 0.399 4.741 4.340 0.003 0.000 0.218 433 R C 2.867 179.225 176.300 0.096 0.000 1.074 433 R CA 1.728 57.870 56.100 0.070 0.000 0.991 433 R CB -1.626 28.722 30.300 0.080 0.000 0.883 433 R HN 0.920 nan 8.270 nan 0.000 0.457 434 L N 0.055 121.304 121.223 0.045 0.000 2.353 434 L HA 0.116 4.457 4.340 0.003 0.000 0.220 434 L C 2.875 179.866 176.870 0.201 0.000 1.133 434 L CA 2.709 57.599 54.840 0.082 0.000 0.798 434 L CB -2.095 39.863 42.059 -0.169 0.000 0.922 434 L HN 0.748 nan 8.230 nan 0.000 0.445 435 R N -0.626 119.939 120.500 0.109 0.000 2.119 435 R HA 0.377 4.719 4.340 0.003 0.000 0.222 435 R C 2.410 178.753 176.300 0.071 0.000 1.088 435 R CA 2.041 58.193 56.100 0.086 0.000 0.984 435 R CB -1.536 28.793 30.300 0.048 0.000 0.884 435 R HN 1.230 nan 8.270 nan 0.000 0.447 436 V N 0.401 120.370 119.914 0.092 0.000 2.535 436 V HA 0.352 4.474 4.120 0.003 0.000 0.246 436 V C 1.476 177.620 176.094 0.084 0.000 1.045 436 V CA 0.611 62.964 62.300 0.089 0.000 1.058 436 V CB -0.263 31.631 31.823 0.118 0.000 0.689 436 V HN 0.399 nan 8.190 nan 0.000 0.461 437 L N 1.565 122.883 121.223 0.158 0.000 2.439 437 L HA 0.507 4.848 4.340 0.003 0.000 0.269 437 L C 0.598 177.232 176.870 -0.392 0.000 1.179 437 L CA 0.313 55.233 54.840 0.133 0.000 0.828 437 L CB 0.487 42.848 42.059 0.503 0.000 1.106 437 L HN 0.350 nan 8.230 nan 0.000 0.467 438 K N 3.458 123.115 120.400 -1.239 0.000 2.265 438 K HA 0.403 4.725 4.320 0.003 0.000 0.267 438 K C -2.257 173.611 176.600 -1.220 0.000 0.994 438 K CA -1.765 53.666 56.287 -1.426 0.000 0.860 438 K CB 0.911 32.266 32.500 -1.908 0.000 1.099 438 K HN 0.333 nan 8.250 nan 0.000 0.448 439 P HA -0.301 nan 4.420 nan 0.000 0.216 439 P C 1.209 178.223 177.300 -0.478 0.000 1.153 439 P CA 1.642 63.918 63.100 -1.374 0.000 0.858 439 P CB 0.388 31.328 31.700 -1.267 0.000 0.789 440 E N -1.070 118.881 120.200 -0.415 0.000 2.209 440 E HA -0.213 4.139 4.350 0.003 0.000 0.196 440 E C 1.517 178.123 176.600 0.010 0.000 0.993 440 E CA 1.164 57.469 56.400 -0.157 0.000 0.819 440 E CB -1.315 28.311 29.700 -0.124 0.000 0.745 440 E HN 0.339 nan 8.360 nan 0.000 0.477 441 W N 0.189 121.367 121.300 -0.202 0.000 2.392 441 W HA -0.004 4.658 4.660 0.003 0.000 0.279 441 W C 1.782 178.012 176.519 -0.480 0.000 1.225 441 W CA 0.514 57.613 57.345 -0.411 0.000 1.233 441 W CB -0.925 28.109 29.460 -0.709 0.000 1.122 441 W HN 0.113 nan 8.180 nan 0.000 0.561 442 F N -1.154 118.908 119.950 0.186 0.000 2.490 442 F HA 0.241 4.769 4.527 0.002 0.000 0.280 442 F C 1.363 177.249 175.800 0.143 0.000 1.030 442 F CA -0.558 57.560 58.000 0.196 0.000 1.367 442 F CB -1.036 38.141 39.000 0.295 0.000 1.131 442 F HN -0.518 nan 8.300 nan 0.000 0.632 443 R N 1.152 121.826 120.500 0.289 0.000 2.614 443 R HA 0.169 4.511 4.340 0.003 0.000 0.335 443 R C 1.051 177.435 176.300 0.139 0.000 0.859 443 R CA 1.207 57.421 56.100 0.189 0.000 1.123 443 R CB -0.686 29.674 30.300 0.101 0.000 0.887 443 R HN 0.592 nan 8.270 nan 0.000 0.407 444 G N 3.168 112.051 108.800 0.139 0.000 2.159 444 G HA2 -0.276 3.686 3.960 0.003 0.000 0.256 444 G HA3 -0.276 3.686 3.960 0.003 0.000 0.256 444 G C -0.049 174.909 174.900 0.097 0.000 0.977 444 G CA 0.030 45.190 45.100 0.101 0.000 0.652 444 G HN 0.523 nan 8.290 nan 0.000 0.531 445 R N 0.336 120.913 120.500 0.128 0.000 2.691 445 R HA 0.550 4.892 4.340 0.003 0.000 0.259 445 R C -0.980 175.403 176.300 0.139 0.000 1.048 445 R CA -0.818 55.350 56.100 0.113 0.000 1.086 445 R CB 0.580 30.941 30.300 0.102 0.000 1.166 445 R HN 0.133 nan 8.270 nan 0.000 0.526 446 D N 1.024 121.499 120.400 0.125 0.000 2.232 446 D HA 0.315 4.956 4.640 0.003 0.000 0.242 446 D C -0.511 175.972 176.300 0.304 0.000 1.093 446 D CA -0.280 53.826 54.000 0.176 0.000 0.845 446 D CB 1.707 42.543 40.800 0.061 0.000 1.124 446 D HN 0.028 nan 8.370 nan 0.000 0.467 447 V N 2.679 122.789 119.914 0.327 0.000 2.540 447 V HA 0.360 4.482 4.120 0.003 0.000 0.302 447 V C -0.526 175.546 176.094 -0.037 0.000 1.035 447 V CA -0.973 61.451 62.300 0.207 0.000 0.873 447 V CB 2.062 34.050 31.823 0.276 0.000 0.992 447 V HN 0.296 nan 8.190 nan 0.000 0.428 448 L N 3.637 124.631 121.223 -0.382 0.000 2.319 448 L HA 0.651 4.992 4.340 0.003 0.000 0.281 448 L C -0.599 176.092 176.870 -0.298 0.000 1.005 448 L CA -0.028 54.424 54.840 -0.646 0.000 0.828 448 L CB 1.334 42.605 42.059 -1.314 0.000 1.227 448 L HN 0.702 nan 8.230 nan 0.000 0.415 449 D N 5.285 125.580 120.400 -0.175 0.000 2.428 449 D HA 0.247 4.889 4.640 0.003 0.000 0.221 449 D C -0.557 175.686 176.300 -0.096 0.000 1.123 449 D CA -0.039 53.919 54.000 -0.071 0.000 0.869 449 D CB 0.347 41.152 40.800 0.008 0.000 1.032 449 D HN 0.530 nan 8.370 nan 0.000 0.506 450 L N 3.044 124.185 121.223 -0.136 0.000 2.367 450 L HA 0.372 4.714 4.340 0.003 0.000 0.275 450 L C 1.407 178.251 176.870 -0.043 0.000 1.129 450 L CA -0.444 54.297 54.840 -0.163 0.000 0.839 450 L CB 1.080 42.978 42.059 -0.268 0.000 1.133 450 L HN 0.694 nan 8.230 nan 0.000 0.453 451 G N 2.489 111.280 108.800 -0.016 0.000 2.374 451 G HA2 -0.272 3.690 3.960 0.003 0.000 0.289 451 G HA3 -0.272 3.690 3.960 0.003 0.000 0.289 451 G C 0.713 175.634 174.900 0.035 0.000 1.004 451 G CA 0.193 45.309 45.100 0.026 0.000 1.292 451 G HN 1.010 nan 8.290 nan 0.000 0.502 452 C N -0.400 118.929 119.300 0.049 0.000 2.594 452 C HA 0.318 4.779 4.460 0.003 0.000 0.265 452 C C 1.604 176.622 174.990 0.047 0.000 1.351 452 C CA 0.167 59.232 59.018 0.078 0.000 1.744 452 C CB -1.309 26.530 27.740 0.165 0.000 1.890 452 C HN 1.121 nan 8.230 nan 0.000 0.551 453 N N 0.978 119.684 118.700 0.010 0.000 1.191 453 N HA -0.264 4.477 4.740 0.003 0.000 0.120 453 N C 0.842 176.310 175.510 -0.070 0.000 0.826 453 N CA 2.912 55.943 53.050 -0.032 0.000 0.876 453 N CB -0.970 37.501 38.487 -0.027 0.000 1.050 453 N HN 0.828 nan 8.380 nan 0.000 0.603 454 V N -1.334 118.531 119.914 -0.081 0.000 3.510 454 V HA 0.365 4.487 4.120 0.003 0.000 0.270 454 V C 1.666 177.667 176.094 -0.155 0.000 1.201 454 V CA 1.485 63.703 62.300 -0.137 0.000 1.166 454 V CB -0.596 31.167 31.823 -0.099 0.000 0.825 454 V HN 1.217 nan 8.190 nan 0.000 0.484 455 G N -0.941 107.827 108.800 -0.052 0.000 2.155 455 G HA2 -0.407 3.554 3.960 0.003 0.000 0.257 455 G HA3 -0.407 3.554 3.960 0.003 0.000 0.257 455 G C 0.708 175.665 174.900 0.095 0.000 0.983 455 G CA 1.382 46.539 45.100 0.096 0.000 0.676 455 G HN 1.361 nan 8.290 nan 0.000 0.528 456 H N -0.955 118.124 119.070 0.014 0.000 2.319 456 H HA 0.113 4.671 4.556 0.003 0.000 0.297 456 H C 2.721 178.030 175.328 -0.032 0.000 1.097 456 H CA 2.231 58.272 56.048 -0.011 0.000 1.285 456 H CB -0.286 29.457 29.762 -0.032 0.000 1.368 456 H HN 0.775 nan 8.280 nan 0.000 0.495 457 L N 0.836 122.044 121.223 -0.025 0.000 2.056 457 L HA -0.104 4.238 4.340 0.003 0.000 0.207 457 L C 2.749 179.575 176.870 -0.073 0.000 1.078 457 L CA 2.522 57.321 54.840 -0.068 0.000 0.749 457 L CB -0.766 41.275 42.059 -0.030 0.000 0.901 457 L HN 0.574 nan 8.230 nan 0.000 0.433 458 T N -0.104 114.465 114.554 0.025 0.000 2.699 458 T HA -0.244 4.108 4.350 0.003 0.000 0.268 458 T C 1.953 176.662 174.700 0.016 0.000 1.036 458 T CA 2.016 64.145 62.100 0.050 0.000 1.147 458 T CB -0.414 68.573 68.868 0.199 0.000 0.862 458 T HN 0.289 nan 8.240 nan 0.000 0.446 459 L N 0.572 121.832 121.223 0.061 0.000 2.072 459 L HA -0.056 4.285 4.340 0.003 0.000 0.205 459 L C 2.930 179.653 176.870 -0.246 0.000 1.079 459 L CA 0.969 55.825 54.840 0.027 0.000 0.752 459 L CB -0.621 41.502 42.059 0.105 0.000 0.906 459 L HN 0.239 nan 8.230 nan 0.000 0.436 460 S N 0.222 115.764 115.700 -0.264 0.000 2.368 460 S HA -0.121 4.351 4.470 0.003 0.000 0.225 460 S C 1.957 176.219 174.600 -0.563 0.000 1.030 460 S CA 1.242 59.195 58.200 -0.412 0.000 0.999 460 S CB -0.195 62.780 63.200 -0.375 0.000 0.844 460 S HN 0.283 nan 8.310 nan 0.000 0.459 461 I N 1.551 121.818 120.570 -0.506 0.000 2.202 461 I HA -0.161 4.011 4.170 0.003 0.000 0.242 461 I C 2.750 178.705 176.117 -0.270 0.000 1.091 461 I CA 1.014 61.991 61.300 -0.539 0.000 1.368 461 I CB -0.619 37.107 38.000 -0.457 0.000 1.058 461 I HN 0.256 nan 8.210 nan 0.000 0.410 462 A N -0.006 122.714 122.820 -0.166 0.000 1.908 462 A HA -0.297 4.025 4.320 0.003 0.000 0.218 462 A C 2.528 180.055 177.584 -0.095 0.000 1.181 462 A CA 2.125 54.158 52.037 -0.007 0.000 0.627 462 A CB -1.222 17.870 19.000 0.154 0.000 0.818 462 A HN 0.628 nan 8.150 nan 0.000 0.445 463 C N -0.870 118.135 119.300 -0.492 0.000 2.863 463 C HA 0.162 4.623 4.460 0.003 0.000 0.288 463 C C 3.173 177.968 174.990 -0.326 0.000 1.289 463 C CA 2.666 61.281 59.018 -0.673 0.000 1.720 463 C CB -1.030 26.055 27.740 -1.092 0.000 2.153 463 C HN 0.639 nan 8.230 nan 0.000 0.497 464 K N -1.070 119.083 120.400 -0.411 0.000 2.103 464 K HA -0.170 4.152 4.320 0.003 0.000 0.207 464 K C 1.459 178.028 176.600 -0.052 0.000 1.048 464 K CA 1.966 58.050 56.287 -0.339 0.000 0.930 464 K CB -0.933 31.179 32.500 -0.647 0.000 0.716 464 K HN 0.862 nan 8.250 nan 0.000 0.444 465 W N -0.224 121.019 121.300 -0.095 0.000 3.005 465 W HA 0.453 5.114 4.660 0.002 0.000 0.374 465 W C 0.933 177.468 176.519 0.027 0.000 1.076 465 W CA -0.529 56.796 57.345 -0.033 0.000 1.794 465 W CB -0.777 28.655 29.460 -0.046 0.000 1.113 465 W HN 0.492 nan 8.180 nan 0.000 0.584 466 G N 2.964 111.885 108.800 0.202 0.000 2.352 466 G HA2 -0.249 3.713 3.960 0.003 0.000 0.283 466 G HA3 -0.249 3.713 3.960 0.003 0.000 0.283 466 G C -2.560 172.454 174.900 0.189 0.000 0.946 466 G CA -0.655 44.546 45.100 0.168 0.000 1.317 466 G HN -0.047 nan 8.290 nan 0.000 0.478 467 P HA 0.245 nan 4.420 nan 0.000 0.275 467 P C 1.230 178.619 177.300 0.148 0.000 1.228 467 P CA 0.155 63.380 63.100 0.209 0.000 0.786 467 P CB 1.110 32.952 31.700 0.236 0.000 0.927 468 S N 2.458 118.232 115.700 0.124 0.000 2.399 468 S HA -0.108 4.364 4.470 0.003 0.000 0.231 468 S C 0.908 175.554 174.600 0.076 0.000 1.022 468 S CA 0.808 59.060 58.200 0.086 0.000 0.983 468 S CB -0.146 63.092 63.200 0.065 0.000 0.803 468 S HN 0.527 nan 8.310 nan 0.000 0.480 472 G N 3.466 112.150 108.800 -0.193 0.000 2.319 472 G HA2 0.653 4.615 3.960 0.003 0.000 0.308 472 G HA3 0.653 4.615 3.960 0.003 0.000 0.308 472 G C -1.205 173.783 174.900 0.146 0.000 1.117 472 G CA -0.434 44.681 45.100 0.025 0.000 0.903 472 G HN 0.658 nan 8.290 nan 0.000 0.436 473 L N 2.312 123.578 121.223 0.072 0.000 2.329 473 L HA 0.745 5.087 4.340 0.003 0.000 0.279 473 L C -0.896 176.015 176.870 0.070 0.000 1.014 473 L CA -0.678 54.205 54.840 0.072 0.000 0.814 473 L CB 2.139 44.203 42.059 0.009 0.000 1.257 473 L HN 0.471 nan 8.230 nan 0.000 0.424 474 D N 3.225 123.673 120.400 0.080 0.000 2.736 474 D HA 0.187 4.829 4.640 0.003 0.000 0.223 474 D C 0.405 176.741 176.300 0.059 0.000 1.231 474 D CA -0.415 53.619 54.000 0.056 0.000 0.818 474 D CB 2.383 43.205 40.800 0.037 0.000 1.587 474 D HN 0.692 nan 8.370 nan 0.000 0.463 475 I N 0.841 121.446 120.570 0.058 0.000 2.761 475 I HA -0.086 4.086 4.170 0.003 0.000 0.261 475 I C 0.169 176.317 176.117 0.052 0.000 1.198 475 I CA 0.765 62.108 61.300 0.071 0.000 1.482 475 I CB 0.333 38.403 38.000 0.116 0.000 1.100 475 I HN 0.212 nan 8.210 nan 0.000 0.445 476 D N -0.227 120.189 120.400 0.026 0.000 2.373 476 D HA 0.075 4.717 4.640 0.003 0.000 0.227 476 D C 1.149 177.454 176.300 0.008 0.000 1.091 476 D CA 0.009 54.013 54.000 0.007 0.000 0.840 476 D CB 1.537 42.322 40.800 -0.024 0.000 1.060 476 D HN 0.178 nan 8.370 nan 0.000 0.502 477 S N 4.017 119.725 115.700 0.014 0.000 2.447 477 S HA -0.119 4.353 4.470 0.003 0.000 0.233 477 S C 1.674 176.287 174.600 0.021 0.000 1.006 477 S CA 0.448 58.662 58.200 0.023 0.000 0.957 477 S CB -0.000 63.214 63.200 0.023 0.000 0.773 477 S HN 0.484 nan 8.310 nan 0.000 0.507 478 R N 0.915 121.414 120.500 -0.002 0.000 2.073 478 R HA 0.105 4.447 4.340 0.003 0.000 0.234 478 R C 2.328 178.632 176.300 0.007 0.000 1.134 478 R CA 1.676 57.773 56.100 -0.004 0.000 0.952 478 R CB -0.678 29.605 30.300 -0.028 0.000 0.850 478 R HN 0.420 nan 8.270 nan 0.000 0.433 479 L N 0.399 121.607 121.223 -0.025 0.000 2.017 479 L HA -0.181 4.161 4.340 0.003 0.000 0.208 479 L C 2.390 179.200 176.870 -0.100 0.000 1.073 479 L CA 0.908 55.713 54.840 -0.059 0.000 0.745 479 L CB -0.550 41.471 42.059 -0.065 0.000 0.894 479 L HN 0.170 nan 8.230 nan 0.000 0.432 480 I N -0.088 120.439 120.570 -0.072 0.000 2.208 480 I HA -0.334 3.838 4.170 0.003 0.000 0.245 480 I C 2.559 178.597 176.117 -0.133 0.000 1.097 480 I CA 1.829 63.058 61.300 -0.118 0.000 1.363 480 I CB -1.230 36.774 38.000 0.007 0.000 1.051 480 I HN 0.383 nan 8.210 nan 0.000 0.413 481 H N 0.774 119.778 119.070 -0.109 0.000 2.319 481 H HA -0.173 4.385 4.556 0.003 0.000 0.299 481 H C 2.567 177.821 175.328 -0.123 0.000 1.092 481 H CA 2.387 58.382 56.048 -0.088 0.000 1.302 481 H CB -0.005 29.724 29.762 -0.055 0.000 1.373 481 H HN 0.242 nan 8.280 nan 0.000 0.497 482 S N -0.422 115.229 115.700 -0.082 0.000 2.399 482 S HA -0.145 4.327 4.470 0.003 0.000 0.231 482 S C 2.361 176.809 174.600 -0.253 0.000 1.022 482 S CA 1.112 59.228 58.200 -0.140 0.000 0.983 482 S CB -0.701 62.459 63.200 -0.067 0.000 0.803 482 S HN 0.611 nan 8.310 nan 0.000 0.480 483 A N 1.790 124.380 122.820 -0.383 0.000 1.930 483 A HA 0.013 4.334 4.320 0.003 0.000 0.217 483 A C 2.328 179.562 177.584 -0.584 0.000 1.175 483 A CA 1.201 52.845 52.037 -0.654 0.000 0.627 483 A CB -0.564 17.663 19.000 -1.287 0.000 0.815 483 A HN 0.644 nan 8.150 nan 0.000 0.443 484 R N -0.761 119.474 120.500 -0.442 0.000 2.115 484 R HA -0.078 4.263 4.340 0.003 0.000 0.230 484 R C 2.048 178.256 176.300 -0.154 0.000 1.111 484 R CA 1.181 57.179 56.100 -0.169 0.000 0.976 484 R CB -0.189 30.040 30.300 -0.119 0.000 0.870 484 R HN 0.497 nan 8.270 nan 0.000 0.445 485 Q N 0.324 119.977 119.800 -0.246 0.000 2.297 485 Q HA -0.025 4.317 4.340 0.003 0.000 0.204 485 Q C 0.680 176.621 176.000 -0.099 0.000 0.962 485 Q CA 0.813 56.505 55.803 -0.185 0.000 0.879 485 Q CB -0.130 28.474 28.738 -0.223 0.000 0.947 485 Q HN 0.232 nan 8.270 nan 0.000 0.462 486 N N 0.599 119.241 118.700 -0.096 0.000 2.416 486 N HA 0.136 4.878 4.740 0.003 0.000 0.215 486 N C 0.128 175.658 175.510 0.034 0.000 1.208 486 N CA 0.240 53.267 53.050 -0.038 0.000 0.834 486 N CB 0.130 38.584 38.487 -0.055 0.000 1.072 486 N HN 0.301 nan 8.380 nan 0.000 0.472 540 P HA 0.470 nan 4.420 nan 0.000 0.269 540 P C 0.986 178.289 177.300 0.004 0.000 1.209 540 P CA -0.182 62.921 63.100 0.006 0.000 0.776 540 P CB 0.706 32.397 31.700 -0.015 0.000 0.876 541 L N 0.521 121.747 121.223 0.005 0.000 2.093 541 L HA -0.055 4.287 4.340 0.003 0.000 0.208 541 L C 0.742 177.611 176.870 -0.002 0.000 1.085 541 L CA 1.478 56.320 54.840 0.004 0.000 0.755 541 L CB -0.609 41.453 42.059 0.005 0.000 0.904 541 L HN 0.604 nan 8.230 nan 0.000 0.435 542 D N -4.378 116.018 120.400 -0.006 0.000 2.893 542 D HA 0.057 4.699 4.640 0.003 0.000 0.346 542 D C 0.649 176.941 176.300 -0.014 0.000 1.402 542 D CA 0.014 54.008 54.000 -0.010 0.000 0.815 542 D CB 0.116 40.912 40.800 -0.006 0.000 1.403 542 D HN -0.163 nan 8.370 nan 0.000 0.484 543 G N -0.606 108.185 108.800 -0.016 0.000 2.498 543 G HA2 0.076 4.037 3.960 0.003 0.000 0.219 543 G HA3 0.076 4.037 3.960 0.003 0.000 0.219 543 G C 1.202 176.093 174.900 -0.014 0.000 1.119 543 G CA 1.106 46.195 45.100 -0.018 0.000 0.766 543 G HN 0.796 nan 8.290 nan 0.000 0.552 544 A N -0.259 122.556 122.820 -0.009 0.000 2.169 544 A HA 0.198 4.520 4.320 0.003 0.000 0.212 544 A C 0.922 178.503 177.584 -0.005 0.000 1.153 544 A CA 0.673 52.706 52.037 -0.006 0.000 0.756 544 A CB 0.092 19.090 19.000 -0.004 0.000 0.813 544 A HN 0.247 nan 8.150 nan 0.000 0.471 545 D N 0.424 120.820 120.400 -0.005 0.000 2.473 545 D HA 0.265 4.907 4.640 0.003 0.000 0.226 545 D C 0.667 176.965 176.300 -0.004 0.000 1.089 545 D CA 0.320 54.320 54.000 -0.001 0.000 0.883 545 D CB 0.614 41.415 40.800 0.002 0.000 1.029 545 D HN 0.125 nan 8.370 nan 0.000 0.517 546 T N -0.733 113.820 114.554 -0.002 0.000 3.223 546 T HA 0.067 4.419 4.350 0.003 0.000 0.259 546 T C 1.357 176.064 174.700 0.011 0.000 1.015 546 T CA -0.008 62.089 62.100 -0.005 0.000 0.908 546 T CB -0.109 68.754 68.868 -0.009 0.000 1.054 546 T HN 0.187 nan 8.240 nan 0.000 0.567 547 S N 0.084 115.797 115.700 0.022 0.000 2.524 547 S HA 0.306 4.777 4.470 0.003 0.000 0.216 547 S C 0.420 175.056 174.600 0.060 0.000 0.987 547 S CA -0.374 57.849 58.200 0.040 0.000 0.909 547 S CB -0.063 63.159 63.200 0.036 0.000 0.781 547 S HN 0.318 nan 8.310 nan 0.000 0.521 548 V N 1.927 121.875 119.914 0.056 0.000 2.769 548 V HA 0.490 4.612 4.120 0.003 0.000 0.312 548 V C -0.448 175.709 176.094 0.105 0.000 1.061 548 V CA -1.283 61.071 62.300 0.090 0.000 0.931 548 V CB 1.453 33.320 31.823 0.074 0.000 1.010 548 V HN 0.455 nan 8.190 nan 0.000 0.433 549 F N 6.681 126.635 119.950 0.006 0.000 2.607 549 F HA 0.248 4.776 4.527 0.002 0.000 0.374 549 F C -1.437 174.361 175.800 -0.002 0.000 1.104 549 F CA -0.975 57.023 58.000 -0.004 0.000 1.296 549 F CB 1.155 40.148 39.000 -0.012 0.000 1.085 549 F HN 0.371 nan 8.300 nan 0.000 0.584 550 P HA 0.091 nan 4.420 nan 0.000 0.262 550 P C -0.015 177.006 177.300 -0.464 0.000 1.304 550 P CA 0.447 62.848 63.100 -1.165 0.000 0.859 550 P CB 0.174 31.268 31.700 -1.011 0.000 1.310 551 N N 0.935 119.500 118.700 -0.225 0.000 2.461 551 N HA -0.047 4.695 4.740 0.003 0.000 0.188 551 N C 0.969 176.437 175.510 -0.071 0.000 1.134 551 N CA 0.456 53.433 53.050 -0.122 0.000 0.878 551 N CB -0.572 37.873 38.487 -0.071 0.000 0.972 551 N HN 0.284 nan 8.380 nan 0.000 0.456 552 N N -0.330 118.343 118.700 -0.045 0.000 2.230 552 N HA 0.023 4.764 4.740 0.003 0.000 0.202 552 N C -0.258 175.248 175.510 -0.007 0.000 1.119 552 N CA -0.126 52.929 53.050 0.008 0.000 0.851 552 N CB 0.329 38.858 38.487 0.071 0.000 0.990 552 N HN -0.052 nan 8.380 nan 0.000 0.497 553 V N 0.492 120.363 119.914 -0.072 0.000 2.656 553 V HA 0.755 4.877 4.120 0.003 0.000 0.307 553 V C -0.858 175.096 176.094 -0.233 0.000 1.051 553 V CA -0.763 61.448 62.300 -0.149 0.000 0.893 553 V CB 1.855 33.606 31.823 -0.120 0.000 0.999 553 V HN 0.137 nan 8.190 nan 0.000 0.426 554 V N 3.827 123.546 119.914 -0.326 0.000 3.159 554 V HA 0.768 4.890 4.120 0.003 0.000 0.308 554 V C -1.542 174.255 176.094 -0.495 0.000 1.190 554 V CA -0.880 61.249 62.300 -0.286 0.000 1.037 554 V CB 2.192 33.963 31.823 -0.086 0.000 1.060 554 V HN 0.732 nan 8.190 nan 0.000 0.437 555 F N 0.837 120.802 119.950 0.025 0.000 2.532 555 F HA 0.882 5.411 4.527 0.003 0.000 0.321 555 F C -0.173 175.646 175.800 0.032 0.000 1.089 555 F CA -0.838 57.177 58.000 0.024 0.000 0.926 555 F CB 2.478 41.486 39.000 0.013 0.000 1.168 555 F HN 0.486 nan 8.300 nan 0.000 0.459 556 V N 0.925 120.973 119.914 0.222 0.000 2.789 556 V HA 0.493 4.615 4.120 0.003 0.000 0.311 556 V C -0.556 175.617 176.094 0.132 0.000 1.073 556 V CA -0.903 61.485 62.300 0.147 0.000 0.921 556 V CB 2.146 34.040 31.823 0.118 0.000 1.009 556 V HN 0.761 nan 8.190 nan 0.000 0.426 557 T N 2.811 117.428 114.554 0.105 0.000 2.767 557 T HA 0.763 5.114 4.350 0.003 0.000 0.288 557 T C 0.264 175.011 174.700 0.079 0.000 0.963 557 T CA -0.054 62.097 62.100 0.084 0.000 1.019 557 T CB 1.249 70.158 68.868 0.068 0.000 0.923 557 T HN 1.308 nan 8.240 nan 0.000 0.468 558 G N 2.191 111.038 108.800 0.079 0.000 2.442 558 G HA2 0.359 4.320 3.960 0.003 0.000 0.296 558 G HA3 0.359 4.320 3.960 0.003 0.000 0.296 558 G C -1.590 173.353 174.900 0.071 0.000 1.564 558 G CA -0.971 44.173 45.100 0.074 0.000 0.828 558 G HN 0.544 nan 8.290 nan 0.000 0.571 559 N N 0.132 118.854 118.700 0.037 0.000 2.420 559 N HA 0.174 4.916 4.740 0.003 0.000 0.249 559 N C 0.491 175.977 175.510 -0.039 0.000 1.033 559 N CA -0.745 52.290 53.050 -0.024 0.000 0.944 559 N CB 0.820 39.263 38.487 -0.074 0.000 1.113 559 N HN 0.500 nan 8.380 nan 0.000 0.502 560 Y N 3.552 123.759 120.300 -0.156 0.000 2.497 560 Y HA 0.075 4.626 4.550 0.003 0.000 0.292 560 Y C 0.229 176.006 175.900 -0.205 0.000 1.137 560 Y CA 0.585 58.608 58.100 -0.128 0.000 1.285 560 Y CB 0.381 38.792 38.460 -0.080 0.000 0.991 560 Y HN 0.289 nan 8.280 nan 0.000 0.556 561 V N 3.364 123.063 119.914 -0.358 0.000 2.408 561 V HA 0.079 4.201 4.120 0.003 0.000 0.267 561 V C 0.154 176.009 176.094 -0.399 0.000 1.047 561 V CA -0.614 61.392 62.300 -0.491 0.000 0.937 561 V CB 0.407 31.708 31.823 -0.869 0.000 0.999 561 V HN 0.064 nan 8.190 nan 0.000 0.472 562 L N 3.753 124.785 121.223 -0.319 0.000 2.375 562 L HA 0.371 4.712 4.340 0.003 0.000 0.271 562 L C 1.171 177.943 176.870 -0.163 0.000 1.107 562 L CA -0.518 54.190 54.840 -0.220 0.000 0.806 562 L CB 0.741 42.677 42.059 -0.205 0.000 1.146 562 L HN 0.524 nan 8.230 nan 0.000 0.447 563 D N 0.988 121.325 120.400 -0.105 0.000 2.178 563 D HA -0.029 4.612 4.640 0.003 0.000 0.202 563 D C 0.453 176.730 176.300 -0.038 0.000 0.974 563 D CA 1.332 55.300 54.000 -0.054 0.000 0.841 563 D CB 0.257 41.044 40.800 -0.022 0.000 0.953 563 D HN 0.438 nan 8.370 nan 0.000 0.478 564 R N -0.191 120.281 120.500 -0.048 0.000 2.837 564 R HA 0.271 4.613 4.340 0.003 0.000 0.271 564 R C 0.180 176.456 176.300 -0.041 0.000 0.993 564 R CA -0.691 55.390 56.100 -0.032 0.000 0.931 564 R CB 1.272 31.558 30.300 -0.023 0.000 1.206 564 R HN -0.284 nan 8.270 nan 0.000 0.474 565 D N 1.045 121.430 120.400 -0.025 0.000 2.178 565 D HA -0.162 4.479 4.640 0.003 0.000 0.202 565 D C 1.175 177.458 176.300 -0.027 0.000 0.974 565 D CA 1.544 55.530 54.000 -0.022 0.000 0.841 565 D CB 0.002 40.799 40.800 -0.005 0.000 0.953 565 D HN 0.626 nan 8.370 nan 0.000 0.478 566 D N 0.665 121.049 120.400 -0.025 0.000 2.224 566 D HA -0.132 4.510 4.640 0.003 0.000 0.205 566 D C 2.258 178.535 176.300 -0.038 0.000 0.965 566 D CA 0.358 54.343 54.000 -0.026 0.000 0.852 566 D CB -0.747 40.041 40.800 -0.019 0.000 0.947 566 D HN 0.245 nan 8.370 nan 0.000 0.494 567 L N 0.359 121.553 121.223 -0.049 0.000 2.005 567 L HA -0.133 4.208 4.340 0.003 0.000 0.207 567 L C 2.782 179.599 176.870 -0.088 0.000 1.072 567 L CA 0.804 55.604 54.840 -0.067 0.000 0.744 567 L CB -0.464 41.549 42.059 -0.077 0.000 0.895 567 L HN -0.047 nan 8.230 nan 0.000 0.433 568 V N -0.203 119.655 119.914 -0.093 0.000 2.380 568 V HA -0.300 3.822 4.120 0.003 0.000 0.251 568 V C 2.307 178.356 176.094 -0.074 0.000 1.063 568 V CA 1.896 64.134 62.300 -0.103 0.000 1.055 568 V CB -0.495 31.282 31.823 -0.077 0.000 0.657 568 V HN 0.391 nan 8.190 nan 0.000 0.455 569 E N -0.354 119.816 120.200 -0.050 0.000 2.482 569 E HA 0.071 4.422 4.350 0.003 0.000 0.196 569 E C 1.906 178.484 176.600 -0.038 0.000 1.047 569 E CA 0.755 57.136 56.400 -0.031 0.000 0.869 569 E CB -0.175 29.513 29.700 -0.020 0.000 0.836 569 E HN 0.587 nan 8.360 nan 0.000 0.520 570 A N -0.170 122.617 122.820 -0.055 0.000 2.178 570 A HA 0.051 4.373 4.320 0.003 0.000 0.211 570 A C 1.163 178.703 177.584 -0.073 0.000 1.157 570 A CA -0.077 51.927 52.037 -0.055 0.000 0.780 570 A CB -0.110 18.858 19.000 -0.054 0.000 0.828 570 A HN 0.149 nan 8.150 nan 0.000 0.476 571 Q N 1.805 121.544 119.800 -0.103 0.000 2.289 571 Q HA 0.320 4.662 4.340 0.003 0.000 0.273 571 Q C 0.153 176.095 176.000 -0.096 0.000 1.029 571 Q CA 0.676 56.388 55.803 -0.151 0.000 0.896 571 Q CB 0.308 28.898 28.738 -0.247 0.000 1.182 571 Q HN 0.475 nan 8.270 nan 0.000 0.385 572 T N 2.323 116.832 114.554 -0.076 0.000 2.945 572 T HA 0.724 5.076 4.350 0.003 0.000 0.286 572 T C -2.474 172.250 174.700 0.041 0.000 1.025 572 T CA -2.374 59.712 62.100 -0.023 0.000 1.039 572 T CB 1.324 70.181 68.868 -0.017 0.000 1.068 572 T HN 0.431 nan 8.240 nan 0.000 0.497 573 P HA 0.326 nan 4.420 nan 0.000 0.271 573 P C -0.049 177.298 177.300 0.079 0.000 1.216 573 P CA -0.162 62.992 63.100 0.090 0.000 0.776 573 P CB 0.583 32.281 31.700 -0.004 0.000 0.881 574 E N 0.428 120.672 120.200 0.074 0.000 2.653 574 E HA 0.098 4.449 4.350 0.003 0.000 0.218 574 E C -0.439 175.836 176.600 -0.541 0.000 0.911 574 E CA 0.091 56.342 56.400 -0.250 0.000 1.355 574 E CB 0.337 29.828 29.700 -0.348 0.000 1.314 574 E HN 0.442 nan 8.360 nan 0.000 0.686 575 Y N 0.129 120.388 120.300 -0.069 0.000 2.570 575 Y HA 0.277 4.828 4.550 0.003 0.000 0.345 575 Y C 0.815 176.688 175.900 -0.045 0.000 1.014 575 Y CA -0.884 57.167 58.100 -0.081 0.000 1.063 575 Y CB 1.402 39.768 38.460 -0.156 0.000 1.272 575 Y HN -0.191 nan 8.280 nan 0.000 0.477 576 D N 0.169 120.655 120.400 0.144 0.000 2.380 576 D HA 0.145 4.787 4.640 0.003 0.000 0.212 576 D C -0.584 175.743 176.300 0.045 0.000 1.021 576 D CA 0.928 54.968 54.000 0.068 0.000 0.884 576 D CB 1.094 41.924 40.800 0.050 0.000 1.001 576 D HN 0.113 nan 8.370 nan 0.000 0.506 577 V N 1.399 121.353 119.914 0.067 0.000 2.733 577 V HA 0.328 4.449 4.120 0.003 0.000 0.306 577 V C -0.445 175.649 176.094 0.000 0.000 1.084 577 V CA -0.845 61.453 62.300 -0.004 0.000 0.905 577 V CB 2.943 34.728 31.823 -0.063 0.000 1.010 577 V HN -0.272 nan 8.190 nan 0.000 0.424 578 V N 5.559 125.462 119.914 -0.018 0.000 2.487 578 V HA 0.488 4.609 4.120 0.003 0.000 0.298 578 V C -0.285 175.804 176.094 -0.008 0.000 1.028 578 V CA -0.539 61.724 62.300 -0.063 0.000 0.860 578 V CB 1.892 33.687 31.823 -0.047 0.000 0.991 578 V HN 0.652 nan 8.190 nan 0.000 0.427 579 L N 4.388 125.614 121.223 0.005 0.000 2.265 579 L HA 0.442 4.784 4.340 0.003 0.000 0.288 579 L C -0.147 176.738 176.870 0.025 0.000 1.058 579 L CA -0.118 54.765 54.840 0.072 0.000 0.809 579 L CB 1.213 43.352 42.059 0.132 0.000 1.179 579 L HN 0.732 nan 8.230 nan 0.000 0.429 580 C N 6.302 125.639 119.300 0.061 0.000 2.816 580 C HA 0.509 4.971 4.460 0.003 0.000 0.255 580 C C -0.540 174.523 174.990 0.122 0.000 1.141 580 C CA -0.485 58.574 59.018 0.069 0.000 1.554 580 C CB -0.522 27.263 27.740 0.075 0.000 1.778 580 C HN 0.549 nan 8.230 nan 0.000 0.429 581 L N 4.047 125.345 121.223 0.124 0.000 2.287 581 L HA 0.489 4.831 4.340 0.003 0.000 0.287 581 L C 1.114 178.080 176.870 0.160 0.000 1.022 581 L CA 0.656 55.585 54.840 0.149 0.000 0.814 581 L CB 1.328 43.471 42.059 0.140 0.000 1.217 581 L HN 0.734 nan 8.230 nan 0.000 0.420 582 S N 2.235 118.043 115.700 0.181 0.000 3.641 582 S HA -0.199 4.273 4.470 0.003 0.000 0.346 582 S C 0.804 175.560 174.600 0.260 0.000 1.074 582 S CA 1.117 59.438 58.200 0.202 0.000 1.026 582 S CB -1.048 62.271 63.200 0.198 0.000 0.908 582 S HN 0.650 nan 8.310 nan 0.000 0.479 583 L N 0.461 121.819 121.223 0.225 0.000 2.653 583 L HA 0.177 4.519 4.340 0.003 0.000 0.230 583 L C 2.239 179.232 176.870 0.205 0.000 1.055 583 L CA 1.668 56.662 54.840 0.258 0.000 0.880 583 L CB -0.612 41.549 42.059 0.169 0.000 1.195 583 L HN 0.472 nan 8.230 nan 0.000 0.492 584 T N -2.036 112.605 114.554 0.144 0.000 2.737 584 T HA -0.313 4.038 4.350 0.003 0.000 0.269 584 T C 1.893 176.651 174.700 0.097 0.000 1.040 584 T CA 2.016 64.168 62.100 0.087 0.000 1.142 584 T CB -0.483 68.489 68.868 0.172 0.000 0.861 584 T HN 0.360 nan 8.240 nan 0.000 0.456 585 K N 0.122 120.489 120.400 -0.056 0.000 2.002 585 K HA -0.097 4.225 4.320 0.003 0.000 0.209 585 K C 2.133 178.490 176.600 -0.404 0.000 1.048 585 K CA 1.500 57.486 56.287 -0.502 0.000 0.930 585 K CB -0.398 31.512 32.500 -0.983 0.000 0.714 585 K HN 0.575 nan 8.250 nan 0.000 0.438 586 W N 0.481 121.742 121.300 -0.065 0.000 2.374 586 W HA -0.153 4.508 4.660 0.003 0.000 0.288 586 W C 1.962 178.554 176.519 0.120 0.000 1.218 586 W CA 0.249 57.585 57.345 -0.014 0.000 1.245 586 W CB -0.253 29.222 29.460 0.025 0.000 1.126 586 W HN -0.073 nan 8.180 nan 0.000 0.545 587 V N -0.863 119.297 119.914 0.410 0.000 2.407 587 V HA -0.275 3.847 4.120 0.003 0.000 0.245 587 V C 2.000 178.358 176.094 0.440 0.000 1.041 587 V CA 2.073 64.704 62.300 0.552 0.000 1.040 587 V CB -1.032 30.942 31.823 0.252 0.000 0.671 587 V HN 0.279 nan 8.190 nan 0.000 0.455 588 H N -0.388 118.773 119.070 0.152 0.000 2.319 588 H HA -0.125 4.433 4.556 0.003 0.000 0.299 588 H C 2.307 177.703 175.328 0.113 0.000 1.092 588 H CA 1.654 57.793 56.048 0.152 0.000 1.302 588 H CB 0.133 30.066 29.762 0.284 0.000 1.373 588 H HN 0.265 nan 8.280 nan 0.000 0.497 589 L N 0.157 121.457 121.223 0.129 0.000 2.072 589 L HA -0.156 4.186 4.340 0.003 0.000 0.205 589 L C 2.042 178.860 176.870 -0.086 0.000 1.079 589 L CA 0.827 55.649 54.840 -0.029 0.000 0.752 589 L CB -0.295 41.675 42.059 -0.150 0.000 0.906 589 L HN 0.410 nan 8.230 nan 0.000 0.436 590 N N -1.309 117.284 118.700 -0.178 0.000 2.446 590 N HA -0.105 4.637 4.740 0.003 0.000 0.179 590 N C 0.933 175.968 175.510 -0.792 0.000 1.054 590 N CA 0.955 53.615 53.050 -0.650 0.000 0.905 590 N CB 0.352 38.101 38.487 -1.230 0.000 0.973 590 N HN 0.458 nan 8.380 nan 0.000 0.448 591 W N 0.445 121.782 121.300 0.062 0.000 2.079 591 W HA 0.275 4.937 4.660 0.003 0.000 0.285 591 W C 0.750 177.304 176.519 0.058 0.000 0.891 591 W CA -0.127 57.244 57.345 0.043 0.000 1.308 591 W CB 0.053 29.524 29.460 0.019 0.000 1.047 591 W HN -0.136 nan 8.180 nan 0.000 0.522 592 G N 2.134 111.093 108.800 0.264 0.000 2.804 592 G HA2 -0.328 3.633 3.960 0.003 0.000 0.230 592 G HA3 -0.328 3.633 3.960 0.003 0.000 0.230 592 G C 0.520 175.602 174.900 0.303 0.000 1.386 592 G CA 0.195 45.454 45.100 0.264 0.000 0.875 592 G HN 0.041 nan 8.290 nan 0.000 0.557 593 D N 0.418 120.987 120.400 0.282 0.000 2.149 593 D HA -0.026 4.616 4.640 0.003 0.000 0.194 593 D C 2.680 178.994 176.300 0.023 0.000 1.001 593 D CA 3.009 57.099 54.000 0.149 0.000 0.849 593 D CB -0.609 40.270 40.800 0.131 0.000 0.939 593 D HN 0.977 nan 8.370 nan 0.000 0.449 594 E N 0.688 120.925 120.200 0.062 0.000 2.031 594 E HA -0.084 4.268 4.350 0.003 0.000 0.193 594 E C 2.372 178.978 176.600 0.011 0.000 0.994 594 E CA 1.651 58.073 56.400 0.038 0.000 0.800 594 E CB -1.511 28.226 29.700 0.060 0.000 0.752 594 E HN 0.371 nan 8.360 nan 0.000 0.447 595 G N 0.086 108.921 108.800 0.058 0.000 2.440 595 G HA2 -0.064 3.898 3.960 0.003 0.000 0.218 595 G HA3 -0.064 3.898 3.960 0.003 0.000 0.218 595 G C 1.788 176.611 174.900 -0.128 0.000 1.154 595 G CA 1.227 46.331 45.100 0.008 0.000 0.767 595 G HN 0.458 nan 8.290 nan 0.000 0.552 596 L N 1.260 122.371 121.223 -0.185 0.000 2.056 596 L HA 0.154 4.496 4.340 0.003 0.000 0.207 596 L C 3.238 179.762 176.870 -0.578 0.000 1.078 596 L CA 2.722 57.254 54.840 -0.512 0.000 0.749 596 L CB -0.644 40.981 42.059 -0.724 0.000 0.901 596 L HN 0.274 nan 8.230 nan 0.000 0.433 597 K N 0.020 120.265 120.400 -0.259 0.000 2.147 597 K HA -0.087 4.235 4.320 0.003 0.000 0.205 597 K C 1.597 178.229 176.600 0.053 0.000 1.049 597 K CA 1.341 57.645 56.287 0.028 0.000 0.936 597 K CB -0.832 31.710 32.500 0.070 0.000 0.722 597 K HN 0.463 nan 8.250 nan 0.000 0.446 601 R N 2.014 122.681 120.500 0.278 0.000 2.075 601 R HA -0.011 4.331 4.340 0.003 0.000 0.232 601 R C 1.914 178.313 176.300 0.166 0.000 1.126 601 R CA 2.036 58.239 56.100 0.172 0.000 0.963 601 R CB -0.539 29.815 30.300 0.091 0.000 0.858 601 R HN 0.272 nan 8.270 nan 0.000 0.435 602 R N 0.040 120.602 120.500 0.103 0.000 2.073 602 R HA -0.069 4.273 4.340 0.003 0.000 0.234 602 R C 2.193 178.629 176.300 0.226 0.000 1.134 602 R CA 1.930 58.051 56.100 0.036 0.000 0.952 602 R CB -0.402 29.768 30.300 -0.218 0.000 0.850 602 R HN 0.307 nan 8.270 nan 0.000 0.433 603 I N 0.057 120.859 120.570 0.388 0.000 2.151 603 I HA -0.347 3.825 4.170 0.003 0.000 0.243 603 I C 2.252 178.573 176.117 0.341 0.000 1.080 603 I CA 1.624 63.195 61.300 0.451 0.000 1.339 603 I CB -0.508 37.752 38.000 0.434 0.000 1.039 603 I HN 0.285 nan 8.210 nan 0.000 0.409 604 Y N 1.867 122.260 120.300 0.156 0.000 2.128 604 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 604 Y C 2.704 178.562 175.900 -0.069 0.000 1.154 604 Y CA 1.708 59.721 58.100 -0.144 0.000 1.149 604 Y CB -0.247 38.009 38.460 -0.340 0.000 0.976 604 Y HN -0.019 nan 8.280 nan 0.000 0.505 605 R N -1.431 119.104 120.500 0.059 0.000 2.189 605 R HA -0.147 4.195 4.340 0.003 0.000 0.223 605 R C 2.002 178.314 176.300 0.021 0.000 1.092 605 R CA 1.368 57.461 56.100 -0.012 0.000 0.989 605 R CB -0.484 29.842 30.300 0.042 0.000 0.876 605 R HN 0.573 nan 8.270 nan 0.000 0.457 606 H N -0.341 118.748 119.070 0.033 0.000 2.502 606 H HA 0.140 4.698 4.556 0.003 0.000 0.283 606 H C 0.299 175.680 175.328 0.087 0.000 1.015 606 H CA -0.100 56.019 56.048 0.118 0.000 1.298 606 H CB 0.361 30.283 29.762 0.266 0.000 1.411 606 H HN -0.034 nan 8.280 nan 0.000 0.556 607 L N 1.872 123.156 121.223 0.102 0.000 2.395 607 L HA 0.225 4.567 4.340 0.003 0.000 0.269 607 L C 0.284 177.100 176.870 -0.090 0.000 1.133 607 L CA -0.209 54.636 54.840 0.008 0.000 0.812 607 L CB 1.298 43.336 42.059 -0.036 0.000 1.125 607 L HN 0.215 nan 8.230 nan 0.000 0.452 608 R N 2.517 122.989 120.500 -0.047 0.000 2.528 608 R HA 0.312 4.654 4.340 0.003 0.000 0.271 608 R C -2.313 173.937 176.300 -0.084 0.000 1.056 608 R CA -1.813 54.248 56.100 -0.066 0.000 1.117 608 R CB 0.123 30.403 30.300 -0.034 0.000 1.085 608 R HN 0.314 nan 8.270 nan 0.000 0.530 609 P HA -0.088 nan 4.420 nan 0.000 0.261 609 P C 0.502 177.791 177.300 -0.019 0.000 1.173 609 P CA 1.198 64.265 63.100 -0.055 0.000 0.760 609 P CB 0.415 32.094 31.700 -0.035 0.000 0.783 610 G N 1.797 110.601 108.800 0.007 0.000 2.175 610 G HA2 -0.165 3.797 3.960 0.003 0.000 0.244 610 G HA3 -0.165 3.797 3.960 0.003 0.000 0.244 610 G C 0.633 175.563 174.900 0.050 0.000 0.982 610 G CA -0.188 44.933 45.100 0.034 0.000 0.641 610 G HN 0.889 nan 8.290 nan 0.000 0.527 611 G N 0.003 108.822 108.800 0.032 0.000 2.606 611 G HA2 0.663 4.624 3.960 0.003 0.000 0.252 611 G HA3 0.663 4.624 3.960 0.003 0.000 0.252 611 G C 0.193 175.144 174.900 0.085 0.000 1.206 611 G CA 0.079 45.202 45.100 0.039 0.000 0.861 611 G HN 1.568 nan 8.290 nan 0.000 0.561 612 I N -1.486 119.101 120.570 0.027 0.000 2.730 612 I HA 0.766 4.938 4.170 0.003 0.000 0.298 612 I C -1.333 174.768 176.117 -0.026 0.000 1.089 612 I CA -1.424 59.844 61.300 -0.052 0.000 1.041 612 I CB 2.406 40.235 38.000 -0.285 0.000 1.235 612 I HN 0.440 nan 8.210 nan 0.000 0.423 613 L N 6.294 127.483 121.223 -0.056 0.000 2.333 613 L HA 0.648 4.990 4.340 0.003 0.000 0.280 613 L C -1.162 175.651 176.870 -0.095 0.000 1.004 613 L CA -0.414 54.389 54.840 -0.061 0.000 0.820 613 L CB 1.765 43.746 42.059 -0.130 0.000 1.247 613 L HN 0.523 nan 8.230 nan 0.000 0.416 614 V N 6.288 126.172 119.914 -0.049 0.000 2.364 614 V HA 0.429 4.550 4.120 0.003 0.000 0.272 614 V C -0.270 175.886 176.094 0.105 0.000 1.036 614 V CA -0.360 61.944 62.300 0.007 0.000 0.880 614 V CB 1.022 32.886 31.823 0.067 0.000 0.991 614 V HN 0.681 nan 8.190 nan 0.000 0.460 615 L N 4.584 125.921 121.223 0.190 0.000 2.333 615 L HA 0.575 4.917 4.340 0.003 0.000 0.280 615 L C -0.155 176.916 176.870 0.335 0.000 1.004 615 L CA 0.138 55.121 54.840 0.238 0.000 0.820 615 L CB 1.701 43.883 42.059 0.203 0.000 1.247 615 L HN 0.742 nan 8.230 nan 0.000 0.416 616 E N 6.543 126.910 120.200 0.278 0.000 2.795 616 E HA 0.397 4.748 4.350 0.003 0.000 0.226 616 E C -2.618 174.154 176.600 0.287 0.000 1.088 616 E CA -1.874 54.692 56.400 0.277 0.000 0.812 616 E CB 1.168 30.989 29.700 0.202 0.000 1.328 616 E HN 0.379 nan 8.360 nan 0.000 0.410 617 P HA 0.150 nan 4.420 nan 0.000 0.277 617 P C -0.861 176.623 177.300 0.307 0.000 1.240 617 P CA -0.385 62.948 63.100 0.387 0.000 0.798 617 P CB 0.814 32.830 31.700 0.527 0.000 0.979 618 Q N 2.648 122.606 119.800 0.264 0.000 2.299 618 Q HA 0.351 4.693 4.340 0.003 0.000 0.246 618 Q C -2.044 174.111 176.000 0.259 0.000 0.935 618 Q CA -1.306 54.605 55.803 0.180 0.000 0.887 618 Q CB -0.436 28.305 28.738 0.004 0.000 1.223 618 Q HN 0.360 nan 8.270 nan 0.000 0.439 619 P HA -0.079 nan 4.420 nan 0.000 0.274 619 P C -0.139 177.333 177.300 0.286 0.000 1.231 619 P CA -0.432 62.794 63.100 0.211 0.000 0.790 619 P CB 0.476 32.270 31.700 0.157 0.000 0.951 620 W N 2.473 123.796 121.300 0.038 0.000 2.321 620 W HA -0.242 4.419 4.660 0.003 0.000 0.306 620 W C 1.357 177.919 176.519 0.072 0.000 1.217 620 W CA 2.522 59.824 57.345 -0.072 0.000 1.257 620 W CB -1.116 28.208 29.460 -0.227 0.000 1.145 620 W HN 0.324 nan 8.180 nan 0.000 0.509 621 S N 1.073 116.943 115.700 0.284 0.000 2.399 621 S HA -0.345 4.127 4.470 0.003 0.000 0.235 621 S C 2.285 176.924 174.600 0.066 0.000 1.063 621 S CA 2.674 60.977 58.200 0.173 0.000 1.070 621 S CB -1.370 61.910 63.200 0.133 0.000 0.904 621 S HN 0.476 nan 8.310 nan 0.000 0.456 622 S N 0.605 116.339 115.700 0.058 0.000 2.382 622 S HA -0.086 4.386 4.470 0.003 0.000 0.228 622 S C 1.728 176.231 174.600 -0.160 0.000 1.027 622 S CA 1.433 59.604 58.200 -0.047 0.000 0.991 622 S CB -0.772 62.381 63.200 -0.077 0.000 0.823 622 S HN 0.465 nan 8.310 nan 0.000 0.469 623 Y N 1.915 121.975 120.300 -0.400 0.000 2.081 623 Y HA -0.088 4.464 4.550 0.003 0.000 0.280 623 Y C 2.871 178.527 175.900 -0.406 0.000 1.163 623 Y CA 0.828 58.605 58.100 -0.540 0.000 1.135 623 Y CB -1.047 36.846 38.460 -0.946 0.000 0.970 623 Y HN 0.301 nan 8.280 nan 0.000 0.498 624 G N -0.012 108.689 108.800 -0.164 0.000 2.529 624 G HA2 -0.323 3.639 3.960 0.003 0.000 0.219 624 G HA3 -0.323 3.639 3.960 0.003 0.000 0.219 624 G C 1.079 175.938 174.900 -0.068 0.000 1.177 624 G CA 1.233 46.281 45.100 -0.087 0.000 0.773 624 G HN 0.527 nan 8.290 nan 0.000 0.573 625 K N 0.118 120.481 120.400 -0.062 0.000 2.504 625 K HA 0.493 4.815 4.320 0.003 0.000 0.278 625 K C 1.123 177.690 176.600 -0.055 0.000 1.025 625 K CA 1.413 57.674 56.287 -0.044 0.000 1.093 625 K CB -1.337 31.142 32.500 -0.036 0.000 0.873 625 K HN 1.955 nan 8.250 nan 0.000 0.483 626 R N 0.068 120.551 120.500 -0.028 0.000 3.188 626 R HA -0.095 4.247 4.340 0.003 0.000 0.247 626 R C 1.179 177.455 176.300 -0.040 0.000 0.918 626 R CA 2.648 58.738 56.100 -0.018 0.000 0.629 626 R CB -2.946 27.360 30.300 0.009 0.000 1.087 626 R HN 2.248 nan 8.270 nan 0.000 0.462 627 K N -0.374 119.996 120.400 -0.050 0.000 2.551 627 K HA 0.569 4.890 4.320 0.003 0.000 0.204 627 K C 1.743 178.319 176.600 -0.040 0.000 1.033 627 K CA 1.425 57.674 56.287 -0.063 0.000 1.187 627 K CB -0.414 32.046 32.500 -0.067 0.000 0.900 627 K HN 1.856 nan 8.250 nan 0.000 0.499 628 T N -1.811 112.728 114.554 -0.025 0.000 3.337 628 T HA 0.517 4.869 4.350 0.003 0.000 0.299 628 T C 1.860 176.552 174.700 -0.013 0.000 0.998 628 T CA 0.627 62.716 62.100 -0.018 0.000 0.948 628 T CB -0.518 68.343 68.868 -0.012 0.000 1.170 628 T HN 0.524 nan 8.240 nan 0.000 0.508 629 L N -0.156 121.061 121.223 -0.010 0.000 2.291 629 L HA 0.724 5.066 4.340 0.003 0.000 0.214 629 L C 1.397 178.257 176.870 -0.018 0.000 1.120 629 L CA 1.730 56.568 54.840 -0.004 0.000 0.799 629 L CB -1.263 40.809 42.059 0.021 0.000 0.925 629 L HN 0.902 nan 8.230 nan 0.000 0.446 630 T N -4.180 110.357 114.554 -0.029 0.000 2.885 630 T HA 0.567 4.918 4.350 0.003 0.000 0.322 630 T C 0.730 175.406 174.700 -0.039 0.000 1.387 630 T CA 0.651 62.727 62.100 -0.040 0.000 1.041 630 T CB 0.410 69.241 68.868 -0.062 0.000 1.287 630 T HN 0.742 nan 8.240 nan 0.000 0.491 631 E N 0.556 120.734 120.200 -0.036 0.000 2.150 631 E HA -0.034 4.318 4.350 0.003 0.000 0.193 631 E C 2.152 178.729 176.600 -0.038 0.000 0.985 631 E CA 2.302 58.684 56.400 -0.030 0.000 0.814 631 E CB -1.251 28.436 29.700 -0.023 0.000 0.752 631 E HN 0.783 nan 8.360 nan 0.000 0.466 632 T N 0.160 114.681 114.554 -0.055 0.000 2.701 632 T HA -0.048 4.303 4.350 0.003 0.000 0.263 632 T C 2.396 177.048 174.700 -0.079 0.000 1.040 632 T CA 2.503 64.560 62.100 -0.072 0.000 1.147 632 T CB -0.801 68.002 68.868 -0.108 0.000 0.865 632 T HN 0.701 nan 8.240 nan 0.000 0.426 633 I N 0.834 121.350 120.570 -0.090 0.000 2.286 633 I HA 0.051 4.223 4.170 0.003 0.000 0.248 633 I C 2.815 178.894 176.117 -0.063 0.000 1.115 633 I CA 2.411 63.659 61.300 -0.086 0.000 1.392 633 I CB -2.230 35.722 38.000 -0.080 0.000 1.065 633 I HN 0.649 nan 8.210 nan 0.000 0.418 634 Y N 0.316 120.587 120.300 -0.048 0.000 2.145 634 Y HA -0.067 4.485 4.550 0.003 0.000 0.286 634 Y C 2.984 178.870 175.900 -0.024 0.000 1.145 634 Y CA 3.484 61.564 58.100 -0.034 0.000 1.148 634 Y CB -1.500 36.945 38.460 -0.025 0.000 0.981 634 Y HN 0.655 nan 8.280 nan 0.000 0.507 635 K N 0.580 120.966 120.400 -0.022 0.000 2.209 635 K HA -0.168 4.154 4.320 0.003 0.000 0.204 635 K C 1.726 178.323 176.600 -0.006 0.000 1.048 635 K CA 1.613 57.894 56.287 -0.011 0.000 0.940 635 K CB -0.921 31.573 32.500 -0.010 0.000 0.729 635 K HN 0.733 nan 8.250 nan 0.000 0.451 636 N N -1.085 117.604 118.700 -0.018 0.000 2.251 636 N HA -0.046 4.696 4.740 0.003 0.000 0.181 636 N C 2.213 177.707 175.510 -0.026 0.000 1.019 636 N CA 1.634 54.678 53.050 -0.010 0.000 0.862 636 N CB -0.679 37.801 38.487 -0.012 0.000 0.992 636 N HN 0.583 nan 8.380 nan 0.000 0.429 637 Y N -0.487 119.783 120.300 -0.049 0.000 2.181 637 Y HA -0.288 4.264 4.550 0.003 0.000 0.284 637 Y C 2.776 178.684 175.900 0.014 0.000 1.179 637 Y CA 2.372 60.430 58.100 -0.071 0.000 1.179 637 Y CB -1.729 36.688 38.460 -0.072 0.000 0.973 637 Y HN 0.342 nan 8.280 nan 0.000 0.519 638 Y N -0.662 119.656 120.300 0.030 0.000 2.503 638 Y HA 0.368 4.920 4.550 0.003 0.000 0.278 638 Y C 2.401 178.334 175.900 0.055 0.000 1.111 638 Y CA 1.650 59.785 58.100 0.059 0.000 1.270 638 Y CB -1.139 37.343 38.460 0.038 0.000 1.063 638 Y HN 0.648 nan 8.280 nan 0.000 0.548 639 R N 0.656 121.180 120.500 0.040 0.000 2.200 639 R HA 0.252 4.594 4.340 0.003 0.000 0.208 639 R C 1.011 177.346 176.300 0.059 0.000 1.033 639 R CA 0.662 56.787 56.100 0.042 0.000 1.000 639 R CB -1.008 29.314 30.300 0.036 0.000 0.906 639 R HN 0.701 nan 8.270 nan 0.000 0.462 640 I N 1.876 122.486 120.570 0.066 0.000 2.664 640 I HA -0.036 4.136 4.170 0.003 0.000 0.284 640 I C 0.927 177.117 176.117 0.121 0.000 1.154 640 I CA 0.343 61.694 61.300 0.085 0.000 1.402 640 I CB 1.458 39.420 38.000 -0.064 0.000 1.395 640 I HN 0.283 nan 8.210 nan 0.000 0.545 641 Q N 5.577 125.440 119.800 0.104 0.000 2.159 641 Q HA 0.276 4.618 4.340 0.003 0.000 0.217 641 Q C -0.922 175.110 176.000 0.053 0.000 0.818 641 Q CA -0.153 55.676 55.803 0.045 0.000 1.008 641 Q CB 0.472 29.223 28.738 0.022 0.000 1.148 641 Q HN 0.561 nan 8.270 nan 0.000 0.491 642 L N 0.423 121.743 121.223 0.161 0.000 2.353 642 L HA 0.658 4.999 4.340 0.003 0.000 0.270 642 L C -0.698 176.356 176.870 0.307 0.000 1.003 642 L CA -0.253 54.702 54.840 0.193 0.000 0.862 642 L CB 0.449 42.623 42.059 0.191 0.000 1.221 642 L HN -0.082 nan 8.230 nan 0.000 0.430 643 K N 5.134 125.566 120.400 0.054 0.000 2.126 643 K HA 0.536 4.858 4.320 0.003 0.000 0.257 643 K C -2.165 174.149 176.600 -0.477 0.000 1.007 643 K CA -1.006 55.247 56.287 -0.057 0.000 0.928 643 K CB -0.566 31.780 32.500 -0.256 0.000 1.013 643 K HN 0.548 nan 8.250 nan 0.000 0.473 644 P HA -0.230 nan 4.420 nan 0.000 0.217 644 P C 1.648 178.443 177.300 -0.842 0.000 1.151 644 P CA 2.234 64.443 63.100 -1.485 0.000 0.849 644 P CB 0.104 31.563 31.700 -0.402 0.000 0.787 645 E N -0.797 119.169 120.200 -0.390 0.000 2.219 645 E HA -0.249 4.103 4.350 0.003 0.000 0.198 645 E C 1.992 178.484 176.600 -0.179 0.000 0.998 645 E CA 2.095 58.370 56.400 -0.208 0.000 0.818 645 E CB -1.845 27.768 29.700 -0.144 0.000 0.741 645 E HN 0.473 nan 8.360 nan 0.000 0.477 646 Q N -1.241 118.438 119.800 -0.202 0.000 2.319 646 Q HA 0.429 4.770 4.340 0.003 0.000 0.209 646 Q C 1.885 177.944 176.000 0.098 0.000 0.884 646 Q CA 0.424 56.202 55.803 -0.041 0.000 0.938 646 Q CB -0.464 28.276 28.738 0.002 0.000 1.098 646 Q HN 0.598 nan 8.270 nan 0.000 0.517 647 F N 2.168 122.096 119.950 -0.037 0.000 2.091 647 F HA -0.245 4.284 4.527 0.003 0.000 0.299 647 F C 2.788 178.427 175.800 -0.268 0.000 1.103 647 F CA 1.828 59.760 58.000 -0.113 0.000 1.228 647 F CB -1.162 37.757 39.000 -0.136 0.000 0.984 647 F HN 0.428 nan 8.300 nan 0.000 0.477 648 S N -0.282 115.353 115.700 -0.108 0.000 2.359 648 S HA -0.214 4.258 4.470 0.003 0.000 0.224 648 S C 2.380 176.843 174.600 -0.228 0.000 1.035 648 S CA 1.462 59.479 58.200 -0.305 0.000 1.018 648 S CB -1.341 61.419 63.200 -0.733 0.000 0.876 648 S HN 0.443 nan 8.310 nan 0.000 0.448 649 S N 0.737 116.377 115.700 -0.100 0.000 2.383 649 S HA -0.041 4.431 4.470 0.003 0.000 0.227 649 S C 1.787 176.413 174.600 0.043 0.000 1.026 649 S CA 1.363 59.559 58.200 -0.006 0.000 0.981 649 S CB -0.825 62.395 63.200 0.034 0.000 0.818 649 S HN 0.562 nan 8.310 nan 0.000 0.472 650 Y N 1.473 121.746 120.300 -0.044 0.000 2.263 650 Y HA 0.124 4.675 4.550 0.003 0.000 0.292 650 Y C 1.851 177.694 175.900 -0.094 0.000 1.130 650 Y CA 0.921 59.003 58.100 -0.030 0.000 1.179 650 Y CB -0.294 38.190 38.460 0.041 0.000 0.998 650 Y HN 0.253 nan 8.280 nan 0.000 0.532 651 L N -0.323 120.731 121.223 -0.282 0.000 2.275 651 L HA -0.145 4.197 4.340 0.003 0.000 0.215 651 L C 1.794 178.602 176.870 -0.104 0.000 1.119 651 L CA 1.740 56.339 54.840 -0.401 0.000 0.790 651 L CB -0.566 40.956 42.059 -0.895 0.000 0.919 651 L HN 0.339 nan 8.230 nan 0.000 0.443 652 T N -4.425 110.101 114.554 -0.047 0.000 3.145 652 T HA 0.148 4.500 4.350 0.003 0.000 0.255 652 T C 0.701 175.377 174.700 -0.040 0.000 1.039 652 T CA -0.054 62.083 62.100 0.062 0.000 0.928 652 T CB -0.124 68.837 68.868 0.155 0.000 1.029 652 T HN 0.233 nan 8.240 nan 0.000 0.554 653 S N 1.187 116.792 115.700 -0.159 0.000 2.672 653 S HA 0.450 4.921 4.470 0.003 0.000 0.276 653 S C -1.998 172.472 174.600 -0.217 0.000 1.207 653 S CA -1.363 56.740 58.200 -0.161 0.000 1.002 653 S CB 1.446 64.544 63.200 -0.169 0.000 0.998 653 S HN -0.108 nan 8.310 nan 0.000 0.542 654 P HA 0.010 nan 4.420 nan 0.000 0.220 654 P C 1.270 178.450 177.300 -0.200 0.000 1.144 654 P CA 1.864 64.871 63.100 -0.156 0.000 0.800 654 P CB -0.621 31.027 31.700 -0.086 0.000 0.772 655 D N -0.851 119.414 120.400 -0.224 0.000 2.144 655 D HA -0.088 4.553 4.640 0.003 0.000 0.200 655 D C 1.895 178.019 176.300 -0.294 0.000 0.978 655 D CA 1.549 55.423 54.000 -0.209 0.000 0.833 655 D CB -0.744 39.959 40.800 -0.161 0.000 0.961 655 D HN 0.013 nan 8.370 nan 0.000 0.470 656 V N -1.111 118.531 119.914 -0.454 0.000 2.635 656 V HA 0.554 4.676 4.120 0.003 0.000 0.233 656 V C 2.480 178.093 176.094 -0.802 0.000 1.097 656 V CA 1.487 63.517 62.300 -0.450 0.000 1.134 656 V CB 0.667 32.271 31.823 -0.365 0.000 0.841 656 V HN 0.825 nan 8.190 nan 0.000 0.496 657 G N -0.925 107.441 108.800 -0.723 0.000 2.551 657 G HA2 -0.150 3.811 3.960 0.003 0.000 0.186 657 G HA3 -0.150 3.811 3.960 0.003 0.000 0.186 657 G C 0.009 174.602 174.900 -0.512 0.000 1.002 657 G CA -0.419 44.139 45.100 -0.903 0.000 0.723 657 G HN 0.233 nan 8.290 nan 0.000 0.481 658 F N 2.293 122.111 119.950 -0.221 0.000 2.612 658 F HA 0.418 4.946 4.527 0.002 0.000 0.389 658 F C 1.984 177.859 175.800 0.124 0.000 1.055 658 F CA 1.310 59.390 58.000 0.134 0.000 1.232 658 F CB 0.895 40.019 39.000 0.206 0.000 1.044 658 F HN 0.264 nan 8.300 nan 0.000 0.560 659 S N 2.015 117.914 115.700 0.331 0.000 2.428 659 S HA 0.355 4.827 4.470 0.003 0.000 0.230 659 S C 1.065 175.798 174.600 0.222 0.000 1.014 659 S CA 1.228 59.556 58.200 0.213 0.000 0.957 659 S CB -0.343 62.956 63.200 0.166 0.000 0.784 659 S HN 0.873 nan 8.310 nan 0.000 0.499 660 S N -1.236 114.655 115.700 0.318 0.000 2.636 660 S HA 0.720 5.192 4.470 0.003 0.000 0.268 660 S C -0.768 174.031 174.600 0.332 0.000 1.159 660 S CA -0.322 58.037 58.200 0.266 0.000 0.815 660 S CB 0.499 63.781 63.200 0.136 0.000 1.130 660 S HN 1.290 nan 8.310 nan 0.000 0.471 661 Y N -2.631 117.652 120.300 -0.029 0.000 2.689 661 Y HA 0.892 5.444 4.550 0.003 0.000 0.333 661 Y C -0.631 175.144 175.900 -0.209 0.000 1.208 661 Y CA -0.160 57.723 58.100 -0.361 0.000 1.055 661 Y CB 0.358 38.182 38.460 -1.060 0.000 1.304 661 Y HN 1.372 nan 8.280 nan 0.000 0.455 662 E N 1.266 121.225 120.200 -0.402 0.000 2.388 662 E HA 0.572 4.924 4.350 0.003 0.000 0.280 662 E C -2.460 174.109 176.600 -0.052 0.000 1.019 662 E CA -0.681 55.532 56.400 -0.312 0.000 0.806 662 E CB 1.970 31.592 29.700 -0.129 0.000 1.246 662 E HN 1.033 nan 8.360 nan 0.000 0.443 663 L N 1.095 122.308 121.223 -0.018 0.000 2.456 663 L HA 0.759 5.101 4.340 0.003 0.000 0.257 663 L C 0.017 176.856 176.870 -0.051 0.000 1.162 663 L CA -0.098 54.717 54.840 -0.042 0.000 0.808 663 L CB 1.608 43.644 42.059 -0.039 0.000 1.136 663 L HN 0.624 nan 8.230 nan 0.000 0.466 677 P HA 0.564 nan 4.420 nan 0.000 0.272 677 P C -0.732 176.467 177.300 -0.168 0.000 1.223 677 P CA -0.246 62.792 63.100 -0.104 0.000 0.784 677 P CB 1.135 32.757 31.700 -0.130 0.000 0.923 678 V N 2.447 122.174 119.914 -0.311 0.000 2.604 678 V HA 0.390 4.512 4.120 0.003 0.000 0.305 678 V C -0.759 175.128 176.094 -0.345 0.000 1.043 678 V CA -0.533 61.671 62.300 -0.160 0.000 0.888 678 V CB 1.325 33.173 31.823 0.042 0.000 0.995 678 V HN 0.458 nan 8.190 nan 0.000 0.429 679 Y N 2.553 122.925 120.300 0.120 0.000 2.536 679 Y HA 0.825 5.377 4.550 0.003 0.000 0.347 679 Y C 0.227 176.081 175.900 -0.077 0.000 1.000 679 Y CA -0.903 57.219 58.100 0.037 0.000 1.051 679 Y CB 1.966 40.499 38.460 0.122 0.000 1.259 679 Y HN 0.671 nan 8.280 nan 0.000 0.468 680 L N 1.907 123.046 121.223 -0.140 0.000 2.322 680 L HA 0.852 5.194 4.340 0.003 0.000 0.281 680 L C -1.572 174.933 176.870 -0.609 0.000 1.014 680 L CA -1.074 53.536 54.840 -0.385 0.000 0.815 680 L CB 0.404 42.113 42.059 -0.583 0.000 1.247 680 L HN 0.618 nan 8.230 nan 0.000 0.421 681 F N 2.040 121.664 119.950 -0.543 0.000 2.467 681 F HA 0.703 5.232 4.527 0.003 0.000 0.336 681 F C 0.564 176.142 175.800 -0.370 0.000 1.123 681 F CA -0.640 57.037 58.000 -0.539 0.000 0.964 681 F CB 1.557 39.910 39.000 -1.078 0.000 1.136 681 F HN 0.588 nan 8.300 nan 0.000 0.447 682 H N 2.164 121.429 119.070 0.324 0.000 2.457 682 H HA 0.319 4.876 4.556 0.003 0.000 0.335 682 H C -0.622 174.987 175.328 0.468 0.000 1.115 682 H CA -0.862 55.376 56.048 0.317 0.000 1.219 682 H CB 2.290 32.125 29.762 0.123 0.000 1.471 682 H HN 0.489 nan 8.280 nan 0.000 0.491 683 K N 1.728 122.362 120.400 0.391 0.000 2.185 683 K HA 0.499 4.821 4.320 0.003 0.000 0.269 683 K C -0.304 176.371 176.600 0.125 0.000 0.987 683 K CA -0.708 55.685 56.287 0.177 0.000 0.865 683 K CB 1.036 33.475 32.500 -0.103 0.000 1.090 683 K HN 0.721 nan 8.250 nan 0.000 0.450 684 A N 2.658 125.547 122.820 0.114 0.000 2.531 684 A HA 0.364 4.686 4.320 0.003 0.000 0.236 684 A C 0.441 178.046 177.584 0.036 0.000 1.062 684 A CA 0.231 52.312 52.037 0.074 0.000 0.760 684 A CB 0.141 19.183 19.000 0.070 0.000 0.995 684 A HN 0.985 nan 8.150 nan 0.000 0.501 685 R N 0.000 120.516 120.500 0.026 0.000 2.786 685 R HA 0.000 4.342 4.340 0.003 0.000 0.208 685 R CA 0.000 56.107 56.100 0.012 0.000 0.921 685 R CB 0.000 30.306 30.300 0.010 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535