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 2xeq_1_D DATA FIRST_RESID 516 DATA SEQUENCE PDKRRKTLVI IEKTYSLLLD VEDYERRYLL SLEEERPALX DDRKHKICSX DATA SEQUENCE YDNLRGKLPG QERPSDDHFV QIXCIRKGKR XVARILPFLS TEQAADILXT DATA SEQUENCE TARNLPFLIK KDAQDEVLPC LLSPFSLLLY HLPSVSITSL LRQLXNLXXX DATA SEQUENCE XXXXXLSNPH LTAVLQNKFG LSLLLILLSR GEDLQSSDXX XXXXXNNQWT DATA SEQUENCE EVXFXATREL LRIPQAALAK PISIPTNLVS LFSRYVDRQK LNLLETKLQL 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 516 P HA 0.000 nan 4.420 nan 0.000 0.216 516 P C 0.000 177.298 177.300 -0.003 0.000 1.155 516 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 516 P CB 0.000 31.701 31.700 0.002 0.000 0.726 517 D N -0.770 119.630 120.400 -0.001 0.000 2.234 517 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 517 D C 1.424 177.723 176.300 -0.002 0.000 0.962 517 D CA 0.929 54.928 54.000 -0.000 0.000 0.855 517 D CB 0.342 41.144 40.800 0.003 0.000 0.951 517 D HN 0.205 nan 8.370 nan 0.000 0.500 518 K N 0.578 120.976 120.400 -0.003 0.000 2.020 518 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 518 K C 2.270 178.858 176.600 -0.019 0.000 1.050 518 K CA 1.051 57.333 56.287 -0.007 0.000 0.929 518 K CB -0.455 32.042 32.500 -0.006 0.000 0.714 518 K HN 0.216 nan 8.250 nan 0.000 0.443 519 R N 1.841 122.329 120.500 -0.019 0.000 2.075 519 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 519 R C 2.545 178.828 176.300 -0.028 0.000 1.126 519 R CA 1.663 57.746 56.100 -0.028 0.000 0.963 519 R CB -0.213 30.073 30.300 -0.022 0.000 0.858 519 R HN 0.268 nan 8.270 nan 0.000 0.435 520 R N 1.464 121.953 120.500 -0.018 0.000 2.091 520 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 520 R C 1.846 178.138 176.300 -0.013 0.000 1.136 520 R CA 2.141 58.232 56.100 -0.015 0.000 0.959 520 R CB -0.566 29.729 30.300 -0.009 0.000 0.856 520 R HN 0.360 nan 8.270 nan 0.000 0.437 521 K N -0.235 120.159 120.400 -0.010 0.000 2.296 521 K HA 0.054 4.373 4.320 -0.001 0.000 0.200 521 K C 1.480 178.073 176.600 -0.011 0.000 1.048 521 K CA 1.405 57.692 56.287 -0.001 0.000 0.966 521 K CB -0.056 32.451 32.500 0.012 0.000 0.754 521 K HN 0.071 nan 8.250 nan 0.000 0.466 522 T N 2.350 116.879 114.554 -0.040 0.000 2.821 522 T HA 0.023 4.372 4.350 -0.001 0.000 0.267 522 T C 1.864 176.528 174.700 -0.061 0.000 1.046 522 T CA 0.892 62.943 62.100 -0.081 0.000 1.139 522 T CB -0.150 68.651 68.868 -0.112 0.000 0.871 522 T HN 0.126 nan 8.240 nan 0.000 0.454 523 L N 0.680 121.877 121.223 -0.044 0.000 2.093 523 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 523 L C 2.625 179.482 176.870 -0.021 0.000 1.085 523 L CA 0.786 55.603 54.840 -0.038 0.000 0.755 523 L CB -0.756 41.282 42.059 -0.035 0.000 0.904 523 L HN 0.139 nan 8.230 nan 0.000 0.435 524 V N 0.080 119.989 119.914 -0.008 0.000 2.295 524 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 524 V C 2.444 178.552 176.094 0.022 0.000 1.049 524 V CA 1.475 63.780 62.300 0.008 0.000 1.024 524 V CB -0.454 31.377 31.823 0.013 0.000 0.648 524 V HN 0.282 nan 8.190 nan 0.000 0.447 525 I N -0.228 120.358 120.570 0.027 0.000 2.264 525 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 525 I C 2.394 178.541 176.117 0.050 0.000 1.111 525 I CA 1.726 63.057 61.300 0.051 0.000 1.382 525 I CB -1.093 36.953 38.000 0.076 0.000 1.060 525 I HN 0.280 nan 8.210 nan 0.000 0.418 526 I N 0.501 121.084 120.570 0.022 0.000 2.208 526 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 526 I C 2.584 178.743 176.117 0.069 0.000 1.097 526 I CA 1.280 62.597 61.300 0.028 0.000 1.363 526 I CB -0.316 37.671 38.000 -0.022 0.000 1.051 526 I HN 0.219 nan 8.210 nan 0.000 0.413 527 E N 1.021 121.250 120.200 0.048 0.000 2.106 527 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 527 E C 2.136 178.805 176.600 0.114 0.000 0.984 527 E CA 1.071 57.519 56.400 0.079 0.000 0.806 527 E CB -0.116 29.606 29.700 0.038 0.000 0.750 527 E HN 0.477 nan 8.360 nan 0.000 0.458 528 K N -0.010 120.439 120.400 0.081 0.000 2.026 528 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 528 K C 2.199 178.848 176.600 0.081 0.000 1.048 528 K CA 1.595 57.925 56.287 0.071 0.000 0.929 528 K CB -0.183 32.351 32.500 0.057 0.000 0.713 528 K HN 0.057 nan 8.250 nan 0.000 0.439 529 T N 0.254 114.867 114.554 0.098 0.000 2.821 529 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 529 T C 1.567 176.333 174.700 0.110 0.000 1.046 529 T CA 0.994 63.153 62.100 0.098 0.000 1.139 529 T CB -0.321 68.613 68.868 0.110 0.000 0.871 529 T HN 0.251 nan 8.240 nan 0.000 0.454 530 Y N 1.922 122.234 120.300 0.019 0.000 2.293 530 Y HA -0.091 4.458 4.550 -0.001 0.000 0.291 530 Y C 2.604 178.509 175.900 0.009 0.000 1.137 530 Y CA 0.862 58.971 58.100 0.015 0.000 1.202 530 Y CB -0.276 38.191 38.460 0.011 0.000 0.990 530 Y HN 0.103 nan 8.280 nan 0.000 0.537 531 S N 0.318 116.063 115.700 0.074 0.000 2.368 531 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 531 S C 1.997 176.560 174.600 -0.061 0.000 1.029 531 S CA 1.544 59.743 58.200 -0.001 0.000 0.988 531 S CB -0.521 62.706 63.200 0.044 0.000 0.838 531 S HN 0.443 nan 8.310 nan 0.000 0.462 532 L N 0.856 122.058 121.223 -0.034 0.000 2.131 532 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 532 L C 2.366 179.171 176.870 -0.109 0.000 1.092 532 L CA 0.577 55.390 54.840 -0.044 0.000 0.759 532 L CB -0.556 41.498 42.059 -0.009 0.000 0.903 532 L HN 0.280 nan 8.230 nan 0.000 0.435 533 L N 0.171 121.302 121.223 -0.153 0.000 1.976 533 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 533 L C 2.340 179.044 176.870 -0.276 0.000 1.071 533 L CA 1.809 56.515 54.840 -0.225 0.000 0.746 533 L CB -0.619 41.300 42.059 -0.233 0.000 0.890 533 L HN 0.077 nan 8.230 nan 0.000 0.432 534 L N -0.249 120.766 121.223 -0.347 0.000 2.129 534 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 534 L C 2.405 179.180 176.870 -0.159 0.000 1.087 534 L CA 1.580 56.260 54.840 -0.267 0.000 0.757 534 L CB -0.876 41.015 42.059 -0.280 0.000 0.896 534 L HN 0.459 nan 8.230 nan 0.000 0.434 535 D N -0.054 120.268 120.400 -0.130 0.000 2.117 535 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 535 D C 2.199 178.500 176.300 0.002 0.000 0.982 535 D CA 1.062 55.021 54.000 -0.067 0.000 0.828 535 D CB 0.158 40.940 40.800 -0.029 0.000 0.967 535 D HN 0.057 nan 8.370 nan 0.000 0.464 536 V N 1.065 120.933 119.914 -0.077 0.000 2.343 536 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 536 V C 2.152 178.137 176.094 -0.182 0.000 1.051 536 V CA 1.797 64.001 62.300 -0.160 0.000 1.036 536 V CB -0.500 31.026 31.823 -0.495 0.000 0.654 536 V HN 0.253 nan 8.190 nan 0.000 0.451 537 E N -0.463 119.595 120.200 -0.238 0.000 2.472 537 E HA -0.196 4.153 4.350 -0.001 0.000 0.200 537 E C 1.307 177.921 176.600 0.023 0.000 1.046 537 E CA 0.856 57.215 56.400 -0.068 0.000 0.871 537 E CB -0.079 29.627 29.700 0.010 0.000 0.806 537 E HN 0.538 nan 8.360 nan 0.000 0.533 538 D N -1.134 119.259 120.400 -0.012 0.000 2.349 538 D HA -0.025 4.614 4.640 -0.001 0.000 0.214 538 D C 0.776 176.986 176.300 -0.150 0.000 1.063 538 D CA 0.154 54.109 54.000 -0.074 0.000 0.847 538 D CB 0.137 40.857 40.800 -0.134 0.000 0.933 538 D HN 0.127 nan 8.370 nan 0.000 0.513 539 Y N 0.618 120.802 120.300 -0.194 0.000 2.286 539 Y HA -0.002 4.547 4.550 -0.001 0.000 0.293 539 Y C 2.052 177.678 175.900 -0.458 0.000 1.124 539 Y CA 0.989 58.843 58.100 -0.411 0.000 1.178 539 Y CB 0.073 38.291 38.460 -0.404 0.000 1.010 539 Y HN -0.041 nan 8.280 nan 0.000 0.536 540 E N -0.120 120.150 120.200 0.116 0.000 2.219 540 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 540 E C 2.120 178.811 176.600 0.151 0.000 0.998 540 E CA 1.179 57.749 56.400 0.285 0.000 0.818 540 E CB -0.124 29.713 29.700 0.228 0.000 0.741 540 E HN 0.282 nan 8.360 nan 0.000 0.477 541 R N -0.086 120.416 120.500 0.004 0.000 2.140 541 R HA 0.087 4.426 4.340 -0.001 0.000 0.213 541 R C 1.703 177.957 176.300 -0.076 0.000 1.059 541 R CA 0.589 56.677 56.100 -0.020 0.000 1.000 541 R CB 0.185 30.460 30.300 -0.042 0.000 0.910 541 R HN 0.002 nan 8.270 nan 0.000 0.455 542 R N -1.079 119.290 120.500 -0.218 0.000 2.240 542 R HA -0.005 4.335 4.340 -0.001 0.000 0.203 542 R C 1.520 177.718 176.300 -0.170 0.000 1.011 542 R CA 0.687 56.629 56.100 -0.264 0.000 1.007 542 R CB -0.032 29.985 30.300 -0.473 0.000 0.911 542 R HN 0.209 nan 8.270 nan 0.000 0.468 543 Y N 0.810 121.116 120.300 0.010 0.000 2.145 543 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 543 Y C 1.909 177.819 175.900 0.017 0.000 1.145 543 Y CA 1.010 59.132 58.100 0.036 0.000 1.148 543 Y CB -0.484 38.014 38.460 0.062 0.000 0.981 543 Y HN -0.041 nan 8.280 nan 0.000 0.507 544 L N -0.449 120.875 121.223 0.169 0.000 2.450 544 L HA -0.161 4.178 4.340 -0.001 0.000 0.224 544 L C 1.425 178.326 176.870 0.051 0.000 1.149 544 L CA 0.805 55.701 54.840 0.094 0.000 0.816 544 L CB -0.429 41.673 42.059 0.072 0.000 0.932 544 L HN 0.266 nan 8.230 nan 0.000 0.449 545 L N -2.078 119.163 121.223 0.030 0.000 2.607 545 L HA 0.103 4.442 4.340 -0.001 0.000 0.228 545 L C 1.296 178.172 176.870 0.010 0.000 1.123 545 L CA 0.081 54.923 54.840 0.004 0.000 0.890 545 L CB 0.128 42.170 42.059 -0.029 0.000 1.103 545 L HN 0.001 nan 8.230 nan 0.000 0.468 546 S N 0.517 116.239 115.700 0.037 0.000 2.588 546 S HA 0.185 4.654 4.470 -0.001 0.000 0.245 546 S C 0.682 175.312 174.600 0.050 0.000 1.021 546 S CA -0.357 57.870 58.200 0.044 0.000 1.006 546 S CB 0.312 63.553 63.200 0.069 0.000 0.830 546 S HN 0.307 nan 8.310 nan 0.000 0.468 547 L N 1.850 123.097 121.223 0.041 0.000 4.001 547 L HA -0.324 4.016 4.340 -0.001 0.000 0.413 547 L C 0.690 177.581 176.870 0.035 0.000 1.185 547 L CA 1.932 56.791 54.840 0.032 0.000 0.963 547 L CB -1.791 40.282 42.059 0.023 0.000 1.976 547 L HN 0.643 nan 8.230 nan 0.000 0.939 548 E N -0.938 119.289 120.200 0.045 0.000 4.540 548 E HA -0.459 3.890 4.350 -0.001 0.000 0.175 548 E C 1.219 177.838 176.600 0.032 0.000 1.236 548 E CA 2.108 58.529 56.400 0.035 0.000 2.396 548 E CB -1.506 28.207 29.700 0.021 0.000 1.797 548 E HN 0.863 nan 8.360 nan 0.000 0.437 549 E N 0.860 121.077 120.200 0.029 0.000 2.110 549 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 549 E C 1.844 178.466 176.600 0.037 0.000 0.988 549 E CA 1.539 57.954 56.400 0.026 0.000 0.804 549 E CB -0.264 29.448 29.700 0.021 0.000 0.745 549 E HN 0.512 nan 8.360 nan 0.000 0.458 550 E N 0.612 120.841 120.200 0.048 0.000 2.204 550 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 550 E C 2.043 178.703 176.600 0.100 0.000 0.989 550 E CA 0.546 56.984 56.400 0.064 0.000 0.824 550 E CB 0.099 29.835 29.700 0.059 0.000 0.756 550 E HN 0.180 nan 8.360 nan 0.000 0.477 551 R N 0.253 120.821 120.500 0.113 0.000 2.132 551 R HA -0.181 4.159 4.340 -0.001 0.000 0.233 551 R C -0.707 175.679 176.300 0.143 0.000 1.125 551 R CA 2.382 58.586 56.100 0.173 0.000 0.914 551 R CB -1.440 28.901 30.300 0.069 0.000 0.845 551 R HN 0.150 nan 8.270 nan 0.000 0.431 552 P HA -0.257 nan 4.420 nan 0.000 0.218 552 P C 0.722 178.068 177.300 0.077 0.000 1.152 552 P CA 2.170 65.293 63.100 0.038 0.000 0.857 552 P CB -0.084 31.629 31.700 0.021 0.000 0.787 553 A N -1.874 121.002 122.820 0.093 0.000 1.969 553 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 553 A C 1.171 178.846 177.584 0.150 0.000 1.169 553 A CA 0.912 53.009 52.037 0.101 0.000 0.635 553 A CB -1.261 17.788 19.000 0.082 0.000 0.810 553 A HN 0.067 nan 8.150 nan 0.000 0.445 557 D N 0.736 121.208 120.400 0.120 0.000 2.123 557 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 557 D C 1.913 178.192 176.300 -0.035 0.000 0.992 557 D CA 0.927 55.000 54.000 0.122 0.000 0.833 557 D CB -0.137 40.769 40.800 0.177 0.000 0.954 557 D HN 0.253 nan 8.370 nan 0.000 0.455 558 R N 0.892 121.196 120.500 -0.326 0.000 2.073 558 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 558 R C 2.127 178.250 176.300 -0.294 0.000 1.134 558 R CA 1.439 57.130 56.100 -0.681 0.000 0.952 558 R CB -0.032 29.690 30.300 -0.962 0.000 0.850 558 R HN 0.076 nan 8.270 nan 0.000 0.433 559 K N -0.505 119.785 120.400 -0.183 0.000 2.032 559 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 559 K C 1.863 178.386 176.600 -0.127 0.000 1.048 559 K CA 2.091 58.287 56.287 -0.152 0.000 0.927 559 K CB -0.236 32.158 32.500 -0.175 0.000 0.712 559 K HN 0.373 nan 8.250 nan 0.000 0.441 560 H N 0.160 119.191 119.070 -0.065 0.000 2.387 560 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 560 H C 1.948 177.258 175.328 -0.030 0.000 1.099 560 H CA 2.107 58.135 56.048 -0.034 0.000 1.315 560 H CB 0.219 29.969 29.762 -0.019 0.000 1.380 560 H HN 0.224 nan 8.280 nan 0.000 0.513 561 K N 0.110 120.546 120.400 0.060 0.000 2.057 561 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 561 K C 2.078 178.673 176.600 -0.008 0.000 1.050 561 K CA 1.342 57.637 56.287 0.013 0.000 0.935 561 K CB 0.017 32.499 32.500 -0.031 0.000 0.715 561 K HN 0.279 nan 8.250 nan 0.000 0.439 562 I N 0.888 121.429 120.570 -0.048 0.000 2.179 562 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 562 I C 2.369 178.515 176.117 0.048 0.000 1.088 562 I CA 0.984 62.272 61.300 -0.020 0.000 1.357 562 I CB -0.481 37.498 38.000 -0.035 0.000 1.051 562 I HN 0.236 nan 8.210 nan 0.000 0.409 563 C N -0.004 119.312 119.300 0.028 0.000 2.435 563 C HA -0.072 4.387 4.460 -0.001 0.000 0.279 563 C C 2.208 177.282 174.990 0.140 0.000 1.321 563 C CA 0.163 59.222 59.018 0.069 0.000 1.752 563 C CB -0.979 26.763 27.740 0.003 0.000 1.959 563 C HN 0.497 nan 8.230 nan 0.000 0.500 567 D N 0.956 121.416 120.400 0.099 0.000 2.264 567 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 567 D C 1.127 177.405 176.300 -0.037 0.000 0.966 567 D CA 1.398 55.400 54.000 0.002 0.000 0.864 567 D CB 0.007 40.848 40.800 0.068 0.000 0.933 567 D HN 0.424 nan 8.370 nan 0.000 0.499 568 N N 0.148 118.864 118.700 0.027 0.000 2.148 568 N HA 0.017 4.756 4.740 -0.001 0.000 0.186 568 N C 2.039 177.653 175.510 0.174 0.000 1.031 568 N CA 0.373 53.473 53.050 0.083 0.000 0.848 568 N CB -0.440 38.109 38.487 0.103 0.000 1.005 568 N HN 0.165 nan 8.380 nan 0.000 0.427 569 L N 0.548 121.856 121.223 0.141 0.000 2.017 569 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 569 L C 2.395 179.442 176.870 0.296 0.000 1.073 569 L CA 1.114 56.100 54.840 0.243 0.000 0.745 569 L CB -0.282 41.929 42.059 0.254 0.000 0.894 569 L HN 0.147 nan 8.230 nan 0.000 0.432 570 R N 0.632 121.102 120.500 -0.050 0.000 2.280 570 R HA -0.046 4.293 4.340 -0.001 0.000 0.207 570 R C 1.071 177.308 176.300 -0.104 0.000 1.043 570 R CA 0.686 56.681 56.100 -0.175 0.000 1.006 570 R CB -0.185 29.763 30.300 -0.586 0.000 0.885 570 R HN 0.408 nan 8.270 nan 0.000 0.467 571 G N 2.067 110.758 108.800 -0.181 0.000 2.323 571 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.292 571 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.292 571 G C -0.399 174.250 174.900 -0.418 0.000 1.040 571 G CA 0.183 44.810 45.100 -0.788 0.000 0.942 571 G HN 0.219 nan 8.290 nan 0.000 0.506 572 K N -0.132 120.131 120.400 -0.228 0.000 2.472 572 K HA 0.159 4.478 4.320 -0.001 0.000 0.280 572 K C 1.418 177.948 176.600 -0.116 0.000 1.028 572 K CA 0.015 56.222 56.287 -0.133 0.000 1.045 572 K CB 0.279 32.739 32.500 -0.066 0.000 0.902 572 K HN 0.438 nan 8.250 nan 0.000 0.478 573 L N 6.197 127.366 121.223 -0.089 0.000 2.461 573 L HA 0.126 4.465 4.340 -0.001 0.000 0.272 573 L C -1.395 175.453 176.870 -0.035 0.000 1.197 573 L CA -1.550 53.252 54.840 -0.063 0.000 0.836 573 L CB 0.088 42.118 42.059 -0.048 0.000 1.105 573 L HN 0.484 nan 8.230 nan 0.000 0.477 574 P HA 0.202 nan 4.420 nan 0.000 0.274 574 P C 0.424 177.718 177.300 -0.010 0.000 1.246 574 P CA 0.292 63.383 63.100 -0.014 0.000 0.795 574 P CB 0.999 32.691 31.700 -0.012 0.000 1.006 575 G N 1.606 110.403 108.800 -0.004 0.000 2.596 575 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.304 575 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.304 575 G C -0.225 174.674 174.900 -0.003 0.000 1.189 575 G CA 0.723 45.822 45.100 -0.003 0.000 0.986 575 G HN 0.942 nan 8.290 nan 0.000 0.548 576 Q N 1.459 121.257 119.800 -0.003 0.000 2.349 576 Q HA 0.465 4.804 4.340 -0.001 0.000 0.287 576 Q C 1.209 177.207 176.000 -0.003 0.000 1.044 576 Q CA 1.073 56.875 55.803 -0.002 0.000 0.918 576 Q CB 0.759 29.495 28.738 -0.002 0.000 1.242 576 Q HN 0.658 nan 8.270 nan 0.000 0.405 577 E N 2.244 122.444 120.200 0.000 0.000 2.007 577 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 577 E C -0.205 176.394 176.600 -0.001 0.000 0.999 577 E CA 0.943 57.345 56.400 0.003 0.000 0.811 577 E CB 0.204 29.909 29.700 0.007 0.000 0.762 577 E HN 0.662 nan 8.360 nan 0.000 0.450 578 R N 1.642 122.142 120.500 -0.001 0.000 2.538 578 R HA 0.072 4.411 4.340 -0.001 0.000 0.282 578 R C -1.979 174.315 176.300 -0.010 0.000 1.009 578 R CA -0.581 55.518 56.100 -0.003 0.000 1.063 578 R CB -0.325 29.975 30.300 -0.001 0.000 0.945 578 R HN 0.206 nan 8.270 nan 0.000 0.414 579 P HA 0.147 nan 4.420 nan 0.000 0.296 579 P C -0.781 176.515 177.300 -0.007 0.000 1.301 579 P CA -0.677 62.408 63.100 -0.024 0.000 0.862 579 P CB 1.842 33.515 31.700 -0.044 0.000 1.046 580 S N 1.150 116.852 115.700 0.003 0.000 2.533 580 S HA 0.013 4.482 4.470 -0.001 0.000 0.282 580 S C 1.173 175.798 174.600 0.041 0.000 1.304 580 S CA -0.042 58.170 58.200 0.020 0.000 1.063 580 S CB -0.314 62.903 63.200 0.028 0.000 0.881 580 S HN 0.340 nan 8.310 nan 0.000 0.493 581 D N 2.765 123.185 120.400 0.035 0.000 2.149 581 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 581 D C 1.464 177.824 176.300 0.099 0.000 0.990 581 D CA 1.296 55.330 54.000 0.056 0.000 0.839 581 D CB -0.061 40.761 40.800 0.037 0.000 0.948 581 D HN 0.736 nan 8.370 nan 0.000 0.460 582 D N -1.023 119.407 120.400 0.050 0.000 2.144 582 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 582 D C 1.860 178.192 176.300 0.054 0.000 0.984 582 D CA 1.157 55.163 54.000 0.009 0.000 0.834 582 D CB -0.318 40.459 40.800 -0.040 0.000 0.955 582 D HN 0.439 nan 8.370 nan 0.000 0.465 583 H N -1.214 117.869 119.070 0.022 0.000 2.387 583 H HA -0.168 4.387 4.556 -0.001 0.000 0.299 583 H C 1.916 177.271 175.328 0.044 0.000 1.099 583 H CA 2.005 58.065 56.048 0.020 0.000 1.315 583 H CB -0.567 29.210 29.762 0.025 0.000 1.380 583 H HN 0.196 nan 8.280 nan 0.000 0.513 584 F N 0.301 120.291 119.950 0.067 0.000 2.113 584 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 584 F C 2.211 177.979 175.800 -0.053 0.000 1.103 584 F CA 1.426 59.433 58.000 0.010 0.000 1.248 584 F CB -0.748 38.274 39.000 0.036 0.000 0.999 584 F HN 0.078 nan 8.300 nan 0.000 0.475 585 V N 0.851 120.721 119.914 -0.074 0.000 2.332 585 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 585 V C 2.496 178.437 176.094 -0.256 0.000 1.055 585 V CA 2.077 64.256 62.300 -0.203 0.000 1.038 585 V CB -0.812 30.919 31.823 -0.154 0.000 0.651 585 V HN 0.394 nan 8.190 nan 0.000 0.450 586 Q N -0.504 119.164 119.800 -0.219 0.000 2.181 586 Q HA -0.042 4.297 4.340 -0.001 0.000 0.205 586 Q C 1.285 177.158 176.000 -0.211 0.000 0.980 586 Q CA 1.118 56.810 55.803 -0.184 0.000 0.862 586 Q CB -0.274 28.361 28.738 -0.171 0.000 0.905 586 Q HN 0.548 nan 8.270 nan 0.000 0.429 590 I N 2.178 122.698 120.570 -0.083 0.000 2.385 590 I HA 0.287 4.456 4.170 -0.001 0.000 0.294 590 I C 1.465 177.537 176.117 -0.075 0.000 0.988 590 I CA 0.294 61.549 61.300 -0.075 0.000 1.265 590 I CB 0.652 38.602 38.000 -0.083 0.000 1.388 590 I HN 0.307 nan 8.210 nan 0.000 0.480 591 R N 4.880 125.341 120.500 -0.064 0.000 2.081 591 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 591 R C 1.842 178.103 176.300 -0.065 0.000 1.131 591 R CA 1.675 57.739 56.100 -0.060 0.000 0.960 591 R CB 0.079 30.348 30.300 -0.051 0.000 0.856 591 R HN 0.602 nan 8.270 nan 0.000 0.436 592 K N -0.544 119.809 120.400 -0.077 0.000 2.148 592 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 592 K C 1.875 178.432 176.600 -0.072 0.000 1.050 592 K CA 1.390 57.621 56.287 -0.094 0.000 0.942 592 K CB -0.214 32.207 32.500 -0.132 0.000 0.724 592 K HN 0.334 nan 8.250 nan 0.000 0.446 593 G N 1.303 110.059 108.800 -0.075 0.000 2.414 593 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 593 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 593 G C 1.275 176.137 174.900 -0.064 0.000 1.188 593 G CA 0.660 45.716 45.100 -0.073 0.000 0.783 593 G HN 0.256 nan 8.290 nan 0.000 0.537 594 K N 0.277 120.629 120.400 -0.079 0.000 2.147 594 K HA -0.005 4.314 4.320 -0.001 0.000 0.205 594 K C 1.563 178.140 176.600 -0.039 0.000 1.049 594 K CA 0.462 56.705 56.287 -0.074 0.000 0.936 594 K CB -0.032 32.413 32.500 -0.092 0.000 0.722 594 K HN 0.238 nan 8.250 nan 0.000 0.446 598 A N 0.568 123.396 122.820 0.013 0.000 2.015 598 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 598 A C 1.926 179.509 177.584 -0.002 0.000 1.163 598 A CA 1.960 53.977 52.037 -0.033 0.000 0.646 598 A CB -0.350 18.634 19.000 -0.026 0.000 0.806 598 A HN 0.564 nan 8.150 nan 0.000 0.448 599 R N -1.007 119.533 120.500 0.067 0.000 2.317 599 R HA 0.355 4.695 4.340 -0.001 0.000 0.208 599 R C 0.940 177.371 176.300 0.218 0.000 0.914 599 R CA 0.307 56.478 56.100 0.118 0.000 1.060 599 R CB 0.032 30.422 30.300 0.149 0.000 1.015 599 R HN 0.543 nan 8.270 nan 0.000 0.498 600 I N -0.426 120.250 120.570 0.178 0.000 3.718 600 I HA -0.069 4.100 4.170 -0.001 0.000 0.297 600 I C 1.746 177.976 176.117 0.189 0.000 1.220 600 I CA 0.221 61.678 61.300 0.262 0.000 1.381 600 I CB 0.129 38.248 38.000 0.197 0.000 1.238 600 I HN 0.047 nan 8.210 nan 0.000 0.448 601 L N 1.723 122.982 121.223 0.060 0.000 2.021 601 L HA -0.191 4.148 4.340 -0.001 0.000 0.215 601 L C -0.346 176.489 176.870 -0.058 0.000 1.074 601 L CA 2.023 56.854 54.840 -0.015 0.000 0.760 601 L CB -2.068 39.889 42.059 -0.170 0.000 0.889 601 L HN 0.195 nan 8.230 nan 0.000 0.433 602 P HA -0.178 nan 4.420 nan 0.000 0.218 602 P C 1.339 178.447 177.300 -0.320 0.000 1.148 602 P CA 1.560 64.481 63.100 -0.299 0.000 0.822 602 P CB -0.042 31.357 31.700 -0.501 0.000 0.784 603 F N -1.644 118.296 119.950 -0.017 0.000 2.512 603 F HA 0.083 4.609 4.527 -0.002 0.000 0.296 603 F C 1.420 177.200 175.800 -0.034 0.000 1.110 603 F CA 0.090 58.076 58.000 -0.023 0.000 1.446 603 F CB -0.876 38.115 39.000 -0.016 0.000 1.092 603 F HN -0.203 nan 8.300 nan 0.000 0.554 604 L N 0.517 121.813 121.223 0.121 0.000 2.452 604 L HA 0.152 4.491 4.340 -0.001 0.000 0.267 604 L C 1.010 177.866 176.870 -0.024 0.000 1.188 604 L CA -0.588 54.282 54.840 0.049 0.000 0.821 604 L CB 0.470 42.575 42.059 0.078 0.000 1.102 604 L HN 0.071 nan 8.230 nan 0.000 0.470 605 S N -0.034 115.620 115.700 -0.078 0.000 2.624 605 S HA 0.115 4.584 4.470 -0.001 0.000 0.263 605 S C 1.056 175.601 174.600 -0.092 0.000 1.287 605 S CA -0.496 57.643 58.200 -0.101 0.000 0.990 605 S CB 1.205 64.329 63.200 -0.128 0.000 0.950 605 S HN 0.645 nan 8.310 nan 0.000 0.561 606 T N 1.493 115.986 114.554 -0.102 0.000 2.720 606 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 606 T C 1.783 176.461 174.700 -0.037 0.000 1.037 606 T CA 1.939 63.996 62.100 -0.071 0.000 1.144 606 T CB -0.610 68.210 68.868 -0.081 0.000 0.864 606 T HN 0.913 nan 8.240 nan 0.000 0.444 607 E N 1.212 121.372 120.200 -0.066 0.000 2.208 607 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 607 E C 2.059 178.608 176.600 -0.085 0.000 0.988 607 E CA 0.806 57.167 56.400 -0.064 0.000 0.828 607 E CB -0.258 29.393 29.700 -0.081 0.000 0.763 607 E HN 0.523 nan 8.360 nan 0.000 0.478 608 Q N 0.413 120.115 119.800 -0.163 0.000 2.212 608 Q HA 0.085 4.424 4.340 -0.001 0.000 0.199 608 Q C 2.217 178.258 176.000 0.069 0.000 0.950 608 Q CA 1.003 56.660 55.803 -0.243 0.000 0.863 608 Q CB 0.082 28.478 28.738 -0.570 0.000 0.944 608 Q HN 0.409 nan 8.270 nan 0.000 0.465 609 A N 1.052 123.908 122.820 0.061 0.000 1.897 609 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 609 A C 2.241 179.948 177.584 0.205 0.000 1.181 609 A CA 1.339 53.469 52.037 0.156 0.000 0.620 609 A CB -0.599 18.469 19.000 0.114 0.000 0.821 609 A HN 0.347 nan 8.150 nan 0.000 0.443 610 A N -0.341 122.552 122.820 0.123 0.000 2.015 610 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 610 A C 1.885 179.511 177.584 0.070 0.000 1.163 610 A CA 1.742 53.836 52.037 0.094 0.000 0.646 610 A CB -0.450 18.582 19.000 0.054 0.000 0.806 610 A HN 0.564 nan 8.150 nan 0.000 0.448 611 D N 0.122 120.572 120.400 0.084 0.000 2.123 611 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 611 D C 1.779 178.084 176.300 0.009 0.000 0.976 611 D CA 1.102 55.142 54.000 0.068 0.000 0.831 611 D CB -0.059 40.832 40.800 0.152 0.000 0.974 611 D HN 0.303 nan 8.370 nan 0.000 0.469 612 I N 1.123 121.730 120.570 0.061 0.000 2.315 612 I HA -0.117 4.052 4.170 -0.001 0.000 0.248 612 I C 1.674 177.818 176.117 0.045 0.000 1.117 612 I CA 0.230 61.502 61.300 -0.047 0.000 1.404 612 I CB -1.179 36.914 38.000 0.156 0.000 1.071 612 I HN 0.109 nan 8.210 nan 0.000 0.419 616 T N 2.554 117.202 114.554 0.157 0.000 2.708 616 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 616 T C 2.250 177.068 174.700 0.196 0.000 1.037 616 T CA 1.669 63.941 62.100 0.288 0.000 1.146 616 T CB -0.474 68.583 68.868 0.315 0.000 0.865 616 T HN 0.486 nan 8.240 nan 0.000 0.435 617 A N 1.364 124.250 122.820 0.111 0.000 1.969 617 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 617 A C 2.255 179.949 177.584 0.184 0.000 1.169 617 A CA 1.608 53.717 52.037 0.119 0.000 0.635 617 A CB -0.536 18.483 19.000 0.032 0.000 0.810 617 A HN 0.423 nan 8.150 nan 0.000 0.445 618 R N -0.182 120.402 120.500 0.140 0.000 2.148 618 R HA -0.053 4.286 4.340 -0.001 0.000 0.227 618 R C 0.254 176.696 176.300 0.235 0.000 1.103 618 R CA 1.679 57.870 56.100 0.152 0.000 0.983 618 R CB -0.187 30.162 30.300 0.080 0.000 0.874 618 R HN 0.644 nan 8.270 nan 0.000 0.451 619 N N -0.209 118.613 118.700 0.203 0.000 2.351 619 N HA 0.033 4.772 4.740 -0.001 0.000 0.254 619 N C 0.333 175.945 175.510 0.171 0.000 1.241 619 N CA -0.351 52.808 53.050 0.181 0.000 0.883 619 N CB 0.805 39.360 38.487 0.114 0.000 1.202 619 N HN 0.016 nan 8.380 nan 0.000 0.512 620 L N 1.948 123.260 121.223 0.149 0.000 2.017 620 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 620 L C -0.954 175.930 176.870 0.024 0.000 1.073 620 L CA 2.131 57.042 54.840 0.119 0.000 0.745 620 L CB -0.837 41.312 42.059 0.151 0.000 0.894 620 L HN 0.037 nan 8.230 nan 0.000 0.432 621 P HA -0.216 nan 4.420 nan 0.000 0.217 621 P C 1.641 178.924 177.300 -0.030 0.000 1.148 621 P CA 1.501 64.491 63.100 -0.184 0.000 0.828 621 P CB -0.203 31.252 31.700 -0.409 0.000 0.783 622 F N -0.085 119.819 119.950 -0.076 0.000 2.163 622 F HA -0.050 4.477 4.527 -0.001 0.000 0.297 622 F C 1.910 177.693 175.800 -0.028 0.000 1.094 622 F CA 1.239 59.219 58.000 -0.034 0.000 1.290 622 F CB -0.754 38.241 39.000 -0.008 0.000 1.017 622 F HN -0.269 nan 8.300 nan 0.000 0.483 623 L N -0.312 121.074 121.223 0.272 0.000 2.456 623 L HA -0.162 4.177 4.340 -0.001 0.000 0.224 623 L C 2.149 179.053 176.870 0.058 0.000 1.148 623 L CA 0.657 55.591 54.840 0.157 0.000 0.825 623 L CB -0.549 41.577 42.059 0.111 0.000 0.937 623 L HN 0.225 nan 8.230 nan 0.000 0.450 624 I N -0.558 120.033 120.570 0.035 0.000 2.400 624 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 624 I C 2.557 178.652 176.117 -0.037 0.000 1.109 624 I CA 0.908 62.213 61.300 0.008 0.000 1.425 624 I CB -0.104 37.905 38.000 0.014 0.000 1.094 624 I HN 0.170 nan 8.210 nan 0.000 0.425 625 K N 1.043 121.388 120.400 -0.092 0.000 1.991 625 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 625 K C 1.773 178.307 176.600 -0.111 0.000 1.049 625 K CA 1.232 57.439 56.287 -0.133 0.000 0.932 625 K CB 0.001 32.356 32.500 -0.241 0.000 0.717 625 K HN 0.067 nan 8.250 nan 0.000 0.441 626 K N 0.962 121.293 120.400 -0.114 0.000 2.574 626 K HA -0.104 4.215 4.320 -0.001 0.000 0.193 626 K C 1.077 177.654 176.600 -0.039 0.000 1.035 626 K CA 0.790 57.038 56.287 -0.064 0.000 0.982 626 K CB 0.013 32.508 32.500 -0.009 0.000 0.795 626 K HN 0.349 nan 8.250 nan 0.000 0.491 627 D N -0.155 120.222 120.400 -0.038 0.000 2.449 627 D HA 0.100 4.739 4.640 -0.001 0.000 0.210 627 D C 1.357 177.640 176.300 -0.029 0.000 1.094 627 D CA 0.162 54.142 54.000 -0.034 0.000 0.846 627 D CB 0.548 41.326 40.800 -0.036 0.000 1.003 627 D HN 0.006 nan 8.370 nan 0.000 0.504 628 A N 0.852 123.653 122.820 -0.032 0.000 1.986 628 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 628 A C 2.127 179.698 177.584 -0.022 0.000 1.171 628 A CA 1.444 53.466 52.037 -0.025 0.000 0.640 628 A CB -0.354 18.626 19.000 -0.033 0.000 0.811 628 A HN 0.326 nan 8.150 nan 0.000 0.451 629 Q N -0.955 118.829 119.800 -0.026 0.000 2.013 629 Q HA -0.102 4.237 4.340 -0.001 0.000 0.195 629 Q C 1.572 177.560 176.000 -0.021 0.000 0.974 629 Q CA 1.211 57.001 55.803 -0.023 0.000 0.826 629 Q CB -0.176 28.546 28.738 -0.026 0.000 0.895 629 Q HN 0.577 nan 8.270 nan 0.000 0.448 630 D N 0.897 121.282 120.400 -0.025 0.000 2.097 630 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 630 D C -0.304 175.984 176.300 -0.020 0.000 0.984 630 D CA 0.901 54.886 54.000 -0.025 0.000 0.826 630 D CB -0.006 40.774 40.800 -0.033 0.000 0.973 630 D HN 0.222 nan 8.370 nan 0.000 0.460 631 E N -0.971 119.216 120.200 -0.022 0.000 2.313 631 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 631 E C -0.081 176.509 176.600 -0.017 0.000 1.406 631 E CA 0.082 56.474 56.400 -0.013 0.000 0.668 631 E CB -1.481 28.218 29.700 -0.000 0.000 1.135 631 E HN 0.259 nan 8.360 nan 0.000 0.375 632 V N -2.420 117.471 119.914 -0.039 0.000 3.017 632 V HA 0.264 4.383 4.120 -0.001 0.000 0.354 632 V C 1.166 177.208 176.094 -0.087 0.000 1.389 632 V CA -0.301 61.973 62.300 -0.044 0.000 1.163 632 V CB 0.023 31.820 31.823 -0.043 0.000 1.178 632 V HN 0.394 nan 8.190 nan 0.000 0.547 633 L N -0.038 121.107 121.223 -0.130 0.000 2.131 633 L HA 0.134 4.473 4.340 -0.001 0.000 0.206 633 L C -0.190 176.528 176.870 -0.254 0.000 1.087 633 L CA 1.282 55.922 54.840 -0.334 0.000 0.767 633 L CB -1.283 40.486 42.059 -0.483 0.000 0.917 633 L HN 0.341 nan 8.230 nan 0.000 0.441 634 P HA -0.188 nan 4.420 nan 0.000 0.220 634 P C 1.691 179.076 177.300 0.142 0.000 1.144 634 P CA 1.300 64.517 63.100 0.194 0.000 0.800 634 P CB -0.390 31.395 31.700 0.140 0.000 0.772 635 C N -2.983 116.344 119.300 0.045 0.000 2.449 635 C HA 0.063 4.522 4.460 -0.001 0.000 0.283 635 C C 2.185 177.193 174.990 0.029 0.000 1.453 635 C CA -0.005 59.033 59.018 0.033 0.000 1.779 635 C CB -2.114 25.628 27.740 0.003 0.000 1.779 635 C HN 0.110 nan 8.230 nan 0.000 0.546 636 L N -0.173 121.078 121.223 0.047 0.000 2.567 636 L HA 0.142 4.481 4.340 -0.001 0.000 0.225 636 L C 2.480 179.533 176.870 0.305 0.000 1.119 636 L CA 0.039 54.916 54.840 0.060 0.000 0.871 636 L CB -0.512 41.591 42.059 0.074 0.000 1.036 636 L HN 0.273 nan 8.230 nan 0.000 0.459 637 L N -0.394 121.072 121.223 0.404 0.000 2.056 637 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 637 L C 2.670 179.686 176.870 0.243 0.000 1.078 637 L CA 1.825 56.911 54.840 0.410 0.000 0.749 637 L CB -0.491 41.760 42.059 0.320 0.000 0.901 637 L HN 0.176 nan 8.230 nan 0.000 0.433 638 S N -0.180 115.605 115.700 0.140 0.000 2.348 638 S HA -0.064 4.405 4.470 -0.001 0.000 0.221 638 S C -0.272 174.363 174.600 0.058 0.000 1.033 638 S CA 1.589 59.840 58.200 0.084 0.000 1.010 638 S CB -1.233 61.993 63.200 0.042 0.000 0.891 638 S HN 0.435 nan 8.310 nan 0.000 0.442 639 P HA -0.075 nan 4.420 nan 0.000 0.215 639 P C 1.001 178.295 177.300 -0.010 0.000 1.153 639 P CA 1.149 64.190 63.100 -0.100 0.000 0.853 639 P CB -0.292 31.241 31.700 -0.278 0.000 0.788 640 F N 0.619 120.650 119.950 0.135 0.000 2.146 640 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 640 F C 2.945 178.821 175.800 0.127 0.000 1.096 640 F CA 1.173 59.255 58.000 0.136 0.000 1.275 640 F CB -1.638 37.463 39.000 0.168 0.000 1.008 640 F HN -0.035 nan 8.300 nan 0.000 0.480 641 S N 0.083 115.973 115.700 0.316 0.000 2.383 641 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 641 S C 2.053 176.852 174.600 0.332 0.000 1.030 641 S CA 1.197 59.558 58.200 0.268 0.000 1.002 641 S CB -0.362 62.965 63.200 0.212 0.000 0.829 641 S HN 0.347 nan 8.310 nan 0.000 0.467 642 L N 0.529 121.906 121.223 0.257 0.000 2.209 642 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 642 L C 2.343 179.422 176.870 0.348 0.000 1.094 642 L CA 0.443 55.437 54.840 0.257 0.000 0.790 642 L CB -0.444 41.696 42.059 0.135 0.000 0.932 642 L HN 0.337 nan 8.230 nan 0.000 0.447 643 L N 0.198 121.597 121.223 0.293 0.000 2.093 643 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 643 L C 2.272 179.299 176.870 0.262 0.000 1.085 643 L CA 1.651 56.662 54.840 0.285 0.000 0.755 643 L CB -0.391 41.817 42.059 0.249 0.000 0.904 643 L HN 0.111 nan 8.230 nan 0.000 0.435 644 L N -1.348 119.983 121.223 0.180 0.000 2.127 644 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 644 L C 1.657 178.452 176.870 -0.126 0.000 1.089 644 L CA 1.156 55.984 54.840 -0.020 0.000 0.757 644 L CB -0.755 41.205 42.059 -0.166 0.000 0.899 644 L HN 0.300 nan 8.230 nan 0.000 0.434 645 Y N -1.700 118.601 120.300 0.001 0.000 2.465 645 Y HA -0.004 4.545 4.550 -0.002 0.000 0.311 645 Y C 1.750 177.496 175.900 -0.255 0.000 1.204 645 Y CA 0.322 58.350 58.100 -0.121 0.000 1.272 645 Y CB -0.464 37.906 38.460 -0.151 0.000 1.083 645 Y HN 0.201 nan 8.280 nan 0.000 0.508 646 H N -1.015 118.101 119.070 0.077 0.000 2.923 646 H HA 0.360 4.915 4.556 -0.002 0.000 0.268 646 H C -0.268 175.061 175.328 0.003 0.000 1.148 646 H CA 0.159 56.232 56.048 0.041 0.000 1.146 646 H CB 0.731 30.519 29.762 0.044 0.000 1.607 646 H HN 0.180 nan 8.280 nan 0.000 0.566 647 L N 1.616 122.870 121.223 0.051 0.000 2.342 647 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 647 L C -2.268 174.571 176.870 -0.053 0.000 1.008 647 L CA -2.047 52.795 54.840 0.004 0.000 0.818 647 L CB 2.050 44.106 42.059 -0.005 0.000 1.296 647 L HN -0.116 nan 8.230 nan 0.000 0.427 648 P HA 0.085 nan 4.420 nan 0.000 0.273 648 P C 0.465 177.695 177.300 -0.116 0.000 1.250 648 P CA -0.462 62.593 63.100 -0.074 0.000 0.793 648 P CB 0.619 32.291 31.700 -0.047 0.000 1.011 649 S N -0.866 114.741 115.700 -0.155 0.000 2.419 649 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 649 S C 1.708 176.232 174.600 -0.126 0.000 1.016 649 S CA 1.324 59.382 58.200 -0.236 0.000 0.974 649 S CB -1.412 61.609 63.200 -0.298 0.000 0.786 649 S HN 0.199 nan 8.310 nan 0.000 0.492 650 V N 2.061 121.940 119.914 -0.059 0.000 2.358 650 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 650 V C 2.791 178.890 176.094 0.009 0.000 1.047 650 V CA 2.027 64.326 62.300 -0.001 0.000 1.035 650 V CB -1.112 30.711 31.823 -0.000 0.000 0.658 650 V HN 0.555 nan 8.190 nan 0.000 0.452 651 S N 0.020 115.712 115.700 -0.014 0.000 2.406 651 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 651 S C 1.928 176.526 174.600 -0.002 0.000 1.020 651 S CA 1.005 59.201 58.200 -0.006 0.000 0.965 651 S CB -0.199 62.993 63.200 -0.013 0.000 0.798 651 S HN 0.391 nan 8.310 nan 0.000 0.488 652 I N 2.164 122.717 120.570 -0.028 0.000 2.226 652 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 652 I C 2.318 178.513 176.117 0.130 0.000 1.100 652 I CA 1.396 62.688 61.300 -0.013 0.000 1.374 652 I CB -2.060 35.851 38.000 -0.149 0.000 1.057 652 I HN 0.262 nan 8.210 nan 0.000 0.413 653 T N 0.740 115.411 114.554 0.195 0.000 2.821 653 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 653 T C 2.155 176.930 174.700 0.124 0.000 1.046 653 T CA 1.602 63.877 62.100 0.292 0.000 1.139 653 T CB -0.154 68.901 68.868 0.313 0.000 0.871 653 T HN 0.282 nan 8.240 nan 0.000 0.454 654 S N 1.450 117.195 115.700 0.074 0.000 2.368 654 S HA 0.010 4.479 4.470 -0.001 0.000 0.225 654 S C 2.011 176.623 174.600 0.019 0.000 1.030 654 S CA 0.922 59.143 58.200 0.035 0.000 0.999 654 S CB -0.445 62.768 63.200 0.022 0.000 0.844 654 S HN 0.346 nan 8.310 nan 0.000 0.459 655 L N 0.721 121.956 121.223 0.020 0.000 2.023 655 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 655 L C 2.427 179.297 176.870 -0.001 0.000 1.073 655 L CA 0.948 55.787 54.840 -0.002 0.000 0.745 655 L CB -0.478 41.570 42.059 -0.019 0.000 0.900 655 L HN 0.265 nan 8.230 nan 0.000 0.435 656 L N 0.086 121.326 121.223 0.029 0.000 2.012 656 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 656 L C 2.925 179.778 176.870 -0.028 0.000 1.073 656 L CA 1.532 56.379 54.840 0.011 0.000 0.748 656 L CB -0.233 41.860 42.059 0.057 0.000 0.891 656 L HN 0.223 nan 8.230 nan 0.000 0.431 657 R N -0.574 119.911 120.500 -0.025 0.000 2.081 657 R HA -0.273 4.066 4.340 -0.001 0.000 0.235 657 R C 2.329 178.594 176.300 -0.058 0.000 1.131 657 R CA 1.922 57.992 56.100 -0.049 0.000 0.960 657 R CB -0.361 29.919 30.300 -0.033 0.000 0.856 657 R HN 0.384 nan 8.270 nan 0.000 0.436 658 Q N 0.752 120.526 119.800 -0.043 0.000 2.170 658 Q HA -0.034 4.305 4.340 -0.001 0.000 0.203 658 Q C 0.841 176.799 176.000 -0.070 0.000 0.976 658 Q CA 1.209 56.977 55.803 -0.058 0.000 0.858 658 Q CB -0.205 28.517 28.738 -0.027 0.000 0.907 658 Q HN 0.453 nan 8.270 nan 0.000 0.433 672 S N 1.543 117.247 115.700 0.007 0.000 2.560 672 S HA 0.272 4.742 4.470 -0.001 0.000 0.284 672 S C 0.251 174.863 174.600 0.020 0.000 1.327 672 S CA -0.384 57.823 58.200 0.011 0.000 1.055 672 S CB 0.269 63.475 63.200 0.011 0.000 0.868 672 S HN 0.333 nan 8.310 nan 0.000 0.506 673 N N 2.929 121.646 118.700 0.029 0.000 2.508 673 N HA 0.240 4.979 4.740 -0.001 0.000 0.264 673 N C -1.601 173.949 175.510 0.067 0.000 1.216 673 N CA -1.857 51.222 53.050 0.049 0.000 0.943 673 N CB 0.856 39.377 38.487 0.057 0.000 1.113 673 N HN 0.367 nan 8.380 nan 0.000 0.447 674 P HA -0.125 nan 4.420 nan 0.000 0.215 674 P C 1.053 178.401 177.300 0.079 0.000 1.153 674 P CA 1.382 64.515 63.100 0.055 0.000 0.853 674 P CB 0.129 31.856 31.700 0.045 0.000 0.788 675 H N -0.601 118.482 119.070 0.021 0.000 2.319 675 H HA -0.147 4.408 4.556 -0.001 0.000 0.297 675 H C 1.949 177.290 175.328 0.022 0.000 1.097 675 H CA 1.516 57.582 56.048 0.029 0.000 1.285 675 H CB -0.680 29.101 29.762 0.032 0.000 1.368 675 H HN -0.042 nan 8.280 nan 0.000 0.495 676 L N 0.087 121.438 121.223 0.215 0.000 2.083 676 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 676 L C 2.542 179.454 176.870 0.070 0.000 1.083 676 L CA 1.919 56.833 54.840 0.123 0.000 0.752 676 L CB -0.455 41.642 42.059 0.064 0.000 0.899 676 L HN 0.589 nan 8.230 nan 0.000 0.433 677 T N -3.066 111.520 114.554 0.054 0.000 2.809 677 T HA 0.003 4.352 4.350 -0.001 0.000 0.260 677 T C 1.929 176.638 174.700 0.015 0.000 1.039 677 T CA 0.688 62.804 62.100 0.027 0.000 1.141 677 T CB -0.736 68.144 68.868 0.019 0.000 0.869 677 T HN 0.340 nan 8.240 nan 0.000 0.437 678 A N 1.023 123.846 122.820 0.004 0.000 1.972 678 A HA 0.068 4.388 4.320 -0.001 0.000 0.219 678 A C 2.583 180.165 177.584 -0.003 0.000 1.169 678 A CA 1.572 53.600 52.037 -0.015 0.000 0.635 678 A CB -1.078 17.893 19.000 -0.048 0.000 0.810 678 A HN 0.423 nan 8.150 nan 0.000 0.446 679 V N -0.203 119.714 119.914 0.005 0.000 2.379 679 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 679 V C 2.326 178.435 176.094 0.025 0.000 1.044 679 V CA 1.594 63.910 62.300 0.025 0.000 1.036 679 V CB -0.610 31.243 31.823 0.049 0.000 0.664 679 V HN 0.568 nan 8.190 nan 0.000 0.453 680 L N -0.207 121.029 121.223 0.022 0.000 2.549 680 L HA -0.080 4.259 4.340 -0.001 0.000 0.229 680 L C 1.808 178.686 176.870 0.013 0.000 1.158 680 L CA 1.017 55.866 54.840 0.014 0.000 0.842 680 L CB -0.300 41.766 42.059 0.011 0.000 0.952 680 L HN 0.438 nan 8.230 nan 0.000 0.452 681 Q N -0.747 119.063 119.800 0.016 0.000 2.172 681 Q HA 0.166 4.505 4.340 -0.001 0.000 0.217 681 Q C -0.189 175.826 176.000 0.025 0.000 0.832 681 Q CA -0.174 55.638 55.803 0.015 0.000 1.010 681 Q CB 0.542 29.285 28.738 0.008 0.000 1.133 681 Q HN 0.222 nan 8.270 nan 0.000 0.489 682 N N 0.683 119.406 118.700 0.039 0.000 2.258 682 N HA 0.167 4.906 4.740 -0.001 0.000 0.299 682 N C 0.280 175.837 175.510 0.079 0.000 1.047 682 N CA -0.155 52.934 53.050 0.065 0.000 0.814 682 N CB 1.551 40.093 38.487 0.092 0.000 1.413 682 N HN -0.127 nan 8.380 nan 0.000 0.478 683 K N 1.460 121.917 120.400 0.094 0.000 2.001 683 K HA -0.188 4.132 4.320 -0.001 0.000 0.214 683 K C 1.570 178.250 176.600 0.133 0.000 1.050 683 K CA 1.736 58.084 56.287 0.101 0.000 0.934 683 K CB -0.242 32.322 32.500 0.106 0.000 0.718 683 K HN 0.517 nan 8.250 nan 0.000 0.443 684 F N 1.157 121.136 119.950 0.048 0.000 2.102 684 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 684 F C 2.116 177.952 175.800 0.060 0.000 1.105 684 F CA 1.886 59.925 58.000 0.065 0.000 1.239 684 F CB -0.790 38.256 39.000 0.076 0.000 0.991 684 F HN 0.046 nan 8.300 nan 0.000 0.474 685 G N 0.557 109.390 108.800 0.055 0.000 2.440 685 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 685 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 685 G C 1.552 176.386 174.900 -0.109 0.000 1.154 685 G CA 1.122 46.189 45.100 -0.055 0.000 0.767 685 G HN 0.443 nan 8.290 nan 0.000 0.552 686 L N 0.779 121.972 121.223 -0.050 0.000 2.095 686 L HA 0.164 4.503 4.340 -0.001 0.000 0.204 686 L C 2.885 179.721 176.870 -0.057 0.000 1.080 686 L CA 2.113 56.932 54.840 -0.035 0.000 0.759 686 L CB -0.596 41.464 42.059 0.000 0.000 0.914 686 L HN 0.146 nan 8.230 nan 0.000 0.439 687 S N -0.182 115.477 115.700 -0.068 0.000 2.382 687 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 687 S C 1.803 176.335 174.600 -0.113 0.000 1.027 687 S CA 1.532 59.698 58.200 -0.056 0.000 0.991 687 S CB -0.555 62.635 63.200 -0.017 0.000 0.823 687 S HN 0.438 nan 8.310 nan 0.000 0.469 688 L N 1.397 122.462 121.223 -0.263 0.000 2.141 688 L HA 0.137 4.476 4.340 -0.001 0.000 0.209 688 L C 1.890 178.666 176.870 -0.156 0.000 1.094 688 L CA 1.297 55.962 54.840 -0.291 0.000 0.763 688 L CB -0.465 41.242 42.059 -0.587 0.000 0.908 688 L HN 0.296 nan 8.230 nan 0.000 0.437 689 L N -1.656 119.496 121.223 -0.118 0.000 2.072 689 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 689 L C 2.320 179.176 176.870 -0.023 0.000 1.079 689 L CA 1.069 55.874 54.840 -0.059 0.000 0.752 689 L CB -0.095 41.941 42.059 -0.039 0.000 0.906 689 L HN 0.276 nan 8.230 nan 0.000 0.436 690 L N -0.102 121.116 121.223 -0.009 0.000 2.027 690 L HA -0.225 4.114 4.340 -0.001 0.000 0.206 690 L C 2.575 179.449 176.870 0.006 0.000 1.074 690 L CA 1.668 56.521 54.840 0.021 0.000 0.745 690 L CB -0.608 41.479 42.059 0.046 0.000 0.898 690 L HN 0.397 nan 8.230 nan 0.000 0.433 691 I N -2.134 118.436 120.570 -0.000 0.000 2.226 691 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 691 I C 2.395 178.488 176.117 -0.040 0.000 1.100 691 I CA 1.422 62.725 61.300 0.005 0.000 1.374 691 I CB -0.411 37.610 38.000 0.034 0.000 1.057 691 I HN 0.132 nan 8.210 nan 0.000 0.413 692 L N 0.704 121.905 121.223 -0.037 0.000 1.989 692 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 692 L C 2.814 179.710 176.870 0.044 0.000 1.071 692 L CA 1.653 56.479 54.840 -0.024 0.000 0.749 692 L CB -0.624 41.438 42.059 0.004 0.000 0.890 692 L HN 0.340 nan 8.230 nan 0.000 0.431 693 L N -0.490 120.777 121.223 0.073 0.000 1.989 693 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 693 L C 2.944 179.827 176.870 0.021 0.000 1.071 693 L CA 1.691 56.603 54.840 0.121 0.000 0.749 693 L CB -0.741 41.302 42.059 -0.028 0.000 0.890 693 L HN 0.424 nan 8.230 nan 0.000 0.431 694 S N 0.225 115.896 115.700 -0.048 0.000 2.369 694 S HA -0.346 4.123 4.470 -0.001 0.000 0.225 694 S C 2.097 176.635 174.600 -0.102 0.000 1.043 694 S CA 1.685 59.846 58.200 -0.064 0.000 1.074 694 S CB -0.503 62.688 63.200 -0.015 0.000 0.962 694 S HN 0.305 nan 8.310 nan 0.000 0.433 695 R N 1.852 122.250 120.500 -0.169 0.000 2.097 695 R HA -0.006 4.333 4.340 -0.001 0.000 0.236 695 R C 2.614 178.698 176.300 -0.361 0.000 1.135 695 R CA 2.193 58.099 56.100 -0.323 0.000 0.934 695 R CB -1.578 28.429 30.300 -0.488 0.000 0.846 695 R HN 0.527 nan 8.270 nan 0.000 0.431 696 G N 0.271 108.805 108.800 -0.444 0.000 2.505 696 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 696 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 696 G C 1.344 175.757 174.900 -0.811 0.000 1.145 696 G CA 1.054 45.525 45.100 -1.050 0.000 0.761 696 G HN 0.353 nan 8.290 nan 0.000 0.571 697 E N 0.664 120.681 120.200 -0.305 0.000 2.158 697 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 697 E C 2.219 178.738 176.600 -0.135 0.000 0.982 697 E CA 0.606 56.931 56.400 -0.125 0.000 0.823 697 E CB -0.229 29.471 29.700 0.000 0.000 0.766 697 E HN 0.323 nan 8.360 nan 0.000 0.468 698 D N 0.201 120.516 120.400 -0.141 0.000 2.178 698 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 698 D C 1.877 178.102 176.300 -0.126 0.000 0.980 698 D CA 0.520 54.463 54.000 -0.096 0.000 0.842 698 D CB -0.008 40.760 40.800 -0.054 0.000 0.948 698 D HN 0.105 nan 8.370 nan 0.000 0.472 699 L N 0.487 121.585 121.223 -0.209 0.000 2.056 699 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 699 L C 2.329 179.084 176.870 -0.193 0.000 1.078 699 L CA 1.339 56.049 54.840 -0.218 0.000 0.749 699 L CB -0.880 40.993 42.059 -0.309 0.000 0.901 699 L HN -0.096 nan 8.230 nan 0.000 0.433 700 Q N -0.646 119.017 119.800 -0.228 0.000 2.124 700 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 700 Q C 2.589 178.549 176.000 -0.067 0.000 0.977 700 Q CA 1.743 57.469 55.803 -0.128 0.000 0.850 700 Q CB -0.530 28.168 28.738 -0.067 0.000 0.901 700 Q HN 0.661 nan 8.270 nan 0.000 0.429 701 S N -1.114 114.547 115.700 -0.065 0.000 2.356 701 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 701 S C 2.086 176.663 174.600 -0.039 0.000 1.032 701 S CA 1.400 59.577 58.200 -0.039 0.000 1.005 701 S CB -0.471 62.709 63.200 -0.033 0.000 0.867 701 S HN 0.252 nan 8.310 nan 0.000 0.449 702 S N 1.237 116.906 115.700 -0.051 0.000 2.382 702 S HA 0.073 4.542 4.470 -0.001 0.000 0.228 702 S C 0.584 175.160 174.600 -0.039 0.000 1.027 702 S CA 1.044 59.218 58.200 -0.043 0.000 0.991 702 S CB -0.844 62.325 63.200 -0.050 0.000 0.823 702 S HN 0.853 nan 8.310 nan 0.000 0.469 712 N N 0.841 119.626 118.700 0.141 0.000 2.132 712 N HA -0.040 4.699 4.740 -0.001 0.000 0.187 712 N C 1.210 176.802 175.510 0.137 0.000 1.038 712 N CA 1.871 54.994 53.050 0.122 0.000 0.846 712 N CB -0.227 38.307 38.487 0.078 0.000 1.012 712 N HN 0.603 nan 8.380 nan 0.000 0.429 713 Q N -0.532 119.350 119.800 0.135 0.000 2.365 713 Q HA -0.002 4.337 4.340 -0.001 0.000 0.203 713 Q C 1.002 177.089 176.000 0.146 0.000 0.929 713 Q CA 0.036 55.906 55.803 0.112 0.000 0.948 713 Q CB -0.225 28.563 28.738 0.082 0.000 1.043 713 Q HN 0.592 nan 8.270 nan 0.000 0.505 714 W N 1.687 123.003 121.300 0.027 0.000 2.576 714 W HA 0.045 4.705 4.660 -0.001 0.000 0.275 714 W C 0.550 177.091 176.519 0.036 0.000 1.241 714 W CA 1.233 58.586 57.345 0.013 0.000 1.328 714 W CB 0.090 29.548 29.460 -0.003 0.000 1.092 714 W HN 0.106 nan 8.180 nan 0.000 0.586 715 T N 1.211 115.830 114.554 0.110 0.000 2.849 715 T HA -0.265 4.084 4.350 -0.001 0.000 0.270 715 T C 1.523 176.253 174.700 0.051 0.000 1.066 715 T CA 1.921 64.090 62.100 0.116 0.000 1.130 715 T CB -0.268 68.778 68.868 0.298 0.000 0.864 715 T HN 0.368 nan 8.240 nan 0.000 0.481 716 E N 1.273 121.468 120.200 -0.008 0.000 2.006 716 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 716 E C 1.295 177.813 176.600 -0.137 0.000 0.993 716 E CA 1.000 57.396 56.400 -0.007 0.000 0.808 716 E CB -0.177 29.515 29.700 -0.014 0.000 0.764 716 E HN 0.428 nan 8.360 nan 0.000 0.449 722 T N -0.569 113.972 114.554 -0.021 0.000 2.720 722 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 722 T C 1.917 176.622 174.700 0.008 0.000 1.037 722 T CA 1.800 63.919 62.100 0.032 0.000 1.144 722 T CB -0.496 68.410 68.868 0.064 0.000 0.864 722 T HN 0.481 nan 8.240 nan 0.000 0.444 723 R N 1.001 121.523 120.500 0.036 0.000 2.091 723 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 723 R C 2.512 178.814 176.300 0.003 0.000 1.136 723 R CA 1.957 58.077 56.100 0.034 0.000 0.959 723 R CB -0.326 30.004 30.300 0.051 0.000 0.856 723 R HN 0.454 nan 8.270 nan 0.000 0.437 724 E N 0.371 120.568 120.200 -0.005 0.000 2.208 724 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 724 E C 1.883 178.471 176.600 -0.019 0.000 0.988 724 E CA 0.736 57.130 56.400 -0.010 0.000 0.828 724 E CB -0.020 29.673 29.700 -0.011 0.000 0.763 724 E HN 0.374 nan 8.360 nan 0.000 0.478 725 L N -0.256 120.949 121.223 -0.030 0.000 2.313 725 L HA -0.032 4.307 4.340 -0.001 0.000 0.214 725 L C 1.924 178.750 176.870 -0.074 0.000 1.119 725 L CA 0.426 55.233 54.840 -0.054 0.000 0.809 725 L CB -0.084 41.928 42.059 -0.078 0.000 0.933 725 L HN 0.209 nan 8.230 nan 0.000 0.449 726 L N -1.023 120.163 121.223 -0.063 0.000 2.162 726 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 726 L C 2.781 179.630 176.870 -0.035 0.000 1.086 726 L CA 0.424 55.229 54.840 -0.058 0.000 0.778 726 L CB -0.459 41.574 42.059 -0.043 0.000 0.928 726 L HN 0.198 nan 8.230 nan 0.000 0.446 727 R N 1.538 122.024 120.500 -0.023 0.000 2.066 727 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 727 R C 1.115 177.406 176.300 -0.016 0.000 1.131 727 R CA 0.796 56.887 56.100 -0.015 0.000 0.955 727 R CB -0.475 29.820 30.300 -0.009 0.000 0.851 727 R HN 0.252 nan 8.270 nan 0.000 0.432 728 I N 4.858 125.418 120.570 -0.017 0.000 2.742 728 I HA 0.013 4.182 4.170 -0.001 0.000 0.287 728 I C -1.885 174.221 176.117 -0.017 0.000 1.186 728 I CA -1.354 59.938 61.300 -0.014 0.000 1.417 728 I CB 0.763 38.756 38.000 -0.013 0.000 1.377 728 I HN 0.120 nan 8.210 nan 0.000 0.556 729 P HA -0.062 nan 4.420 nan 0.000 0.268 729 P C -0.181 177.112 177.300 -0.013 0.000 1.205 729 P CA -0.026 63.067 63.100 -0.013 0.000 0.771 729 P CB 0.834 32.529 31.700 -0.009 0.000 0.858 730 Q N 3.904 123.695 119.800 -0.014 0.000 2.234 730 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 730 Q C 1.700 177.695 176.000 -0.008 0.000 0.980 730 Q CA 2.175 57.970 55.803 -0.013 0.000 0.869 730 Q CB -1.250 27.480 28.738 -0.014 0.000 0.912 730 Q HN 0.542 nan 8.270 nan 0.000 0.436 731 A N -1.037 121.779 122.820 -0.007 0.000 2.263 731 A HA 0.333 4.652 4.320 -0.001 0.000 0.205 731 A C 1.567 179.149 177.584 -0.003 0.000 1.226 731 A CA 1.126 53.160 52.037 -0.005 0.000 0.810 731 A CB -0.616 18.381 19.000 -0.005 0.000 0.784 731 A HN 0.527 nan 8.150 nan 0.000 0.486 732 A N -0.945 121.873 122.820 -0.004 0.000 1.921 732 A HA 0.450 4.769 4.320 -0.001 0.000 0.202 732 A C 0.649 178.234 177.584 0.000 0.000 1.721 732 A CA -0.241 51.795 52.037 -0.002 0.000 1.025 732 A CB -0.227 18.771 19.000 -0.003 0.000 1.060 732 A HN 0.308 nan 8.150 nan 0.000 0.535 733 L N 1.598 122.819 121.223 -0.002 0.000 2.653 733 L HA 0.093 4.432 4.340 -0.001 0.000 0.288 733 L C 1.143 178.017 176.870 0.006 0.000 1.243 733 L CA -0.081 54.759 54.840 -0.000 0.000 0.906 733 L CB 0.144 42.199 42.059 -0.007 0.000 1.154 733 L HN 0.533 nan 8.230 nan 0.000 0.498 734 A N 4.450 127.277 122.820 0.012 0.000 2.296 734 A HA 0.365 4.684 4.320 -0.001 0.000 0.276 734 A C 0.024 177.620 177.584 0.019 0.000 1.356 734 A CA -0.187 51.861 52.037 0.018 0.000 0.825 734 A CB 0.300 19.317 19.000 0.028 0.000 1.308 734 A HN 0.616 nan 8.150 nan 0.000 0.515 735 K N 0.532 120.948 120.400 0.026 0.000 2.389 735 K HA 0.495 4.814 4.320 -0.001 0.000 0.261 735 K C -2.892 173.729 176.600 0.035 0.000 1.014 735 K CA -2.394 53.909 56.287 0.027 0.000 0.920 735 K CB 0.728 33.244 32.500 0.026 0.000 1.149 735 K HN 0.234 nan 8.250 nan 0.000 0.444 736 P HA 0.034 nan 4.420 nan 0.000 0.266 736 P C 0.241 177.567 177.300 0.043 0.000 1.195 736 P CA 0.098 63.220 63.100 0.036 0.000 0.768 736 P CB 0.584 32.305 31.700 0.035 0.000 0.838 737 I N 0.788 121.389 120.570 0.052 0.000 2.405 737 I HA -0.065 4.104 4.170 -0.001 0.000 0.236 737 I C 0.874 177.022 176.117 0.052 0.000 1.071 737 I CA 1.088 62.423 61.300 0.058 0.000 1.398 737 I CB -0.511 37.536 38.000 0.079 0.000 1.162 737 I HN 0.298 nan 8.210 nan 0.000 0.432 738 S N 2.136 117.870 115.700 0.056 0.000 2.528 738 S HA 0.561 5.030 4.470 -0.001 0.000 0.303 738 S C -0.489 174.142 174.600 0.052 0.000 1.123 738 S CA -0.654 57.578 58.200 0.053 0.000 1.138 738 S CB 0.062 63.297 63.200 0.059 0.000 0.984 738 S HN 0.139 nan 8.310 nan 0.000 0.474 739 I N 3.578 124.177 120.570 0.048 0.000 2.416 739 I HA 0.279 4.449 4.170 -0.001 0.000 0.288 739 I C -2.164 173.985 176.117 0.053 0.000 1.051 739 I CA -2.264 59.067 61.300 0.052 0.000 1.375 739 I CB 0.498 38.530 38.000 0.053 0.000 1.407 739 I HN 0.322 nan 8.210 nan 0.000 0.516 740 P HA 0.020 nan 4.420 nan 0.000 0.267 740 P C 0.958 178.289 177.300 0.050 0.000 1.209 740 P CA -0.081 63.053 63.100 0.056 0.000 0.763 740 P CB 0.532 32.264 31.700 0.053 0.000 0.816 741 T N -0.820 113.759 114.554 0.042 0.000 2.962 741 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 741 T C 0.984 175.706 174.700 0.038 0.000 1.088 741 T CA 1.029 63.152 62.100 0.038 0.000 1.127 741 T CB -0.746 68.139 68.868 0.028 0.000 0.883 741 T HN 0.407 nan 8.240 nan 0.000 0.493 742 N N 0.994 119.712 118.700 0.030 0.000 2.322 742 N HA 0.185 4.924 4.740 -0.001 0.000 0.216 742 N C 1.183 176.694 175.510 0.001 0.000 1.144 742 N CA -0.151 52.910 53.050 0.018 0.000 0.830 742 N CB -0.626 37.868 38.487 0.012 0.000 1.034 742 N HN 0.387 nan 8.380 nan 0.000 0.484 743 L N -0.639 120.596 121.223 0.020 0.000 2.179 743 L HA 0.042 4.382 4.340 -0.001 0.000 0.208 743 L C 1.775 178.696 176.870 0.084 0.000 1.096 743 L CA 0.377 55.212 54.840 -0.009 0.000 0.779 743 L CB -0.092 42.027 42.059 0.101 0.000 0.922 743 L HN 0.080 nan 8.230 nan 0.000 0.443 744 V N -0.954 119.041 119.914 0.136 0.000 2.295 744 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 744 V C 2.608 178.776 176.094 0.123 0.000 1.049 744 V CA 2.131 64.531 62.300 0.167 0.000 1.024 744 V CB -0.392 31.497 31.823 0.109 0.000 0.648 744 V HN 0.424 nan 8.190 nan 0.000 0.447 745 S N -0.821 114.919 115.700 0.066 0.000 2.474 745 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 745 S C 1.859 176.480 174.600 0.034 0.000 0.997 745 S CA 1.291 59.519 58.200 0.047 0.000 0.949 745 S CB -0.305 62.911 63.200 0.027 0.000 0.766 745 S HN 0.507 nan 8.310 nan 0.000 0.517 746 L N -0.356 120.855 121.223 -0.019 0.000 2.044 746 L HA 0.097 4.436 4.340 -0.001 0.000 0.205 746 L C 1.673 178.477 176.870 -0.110 0.000 1.075 746 L CA 1.550 56.318 54.840 -0.119 0.000 0.747 746 L CB -0.296 41.576 42.059 -0.311 0.000 0.903 746 L HN 0.317 nan 8.230 nan 0.000 0.435 747 F N -1.173 118.822 119.950 0.076 0.000 2.456 747 F HA -0.036 4.490 4.527 -0.001 0.000 0.298 747 F C 2.766 178.635 175.800 0.114 0.000 1.104 747 F CA 0.997 59.044 58.000 0.078 0.000 1.435 747 F CB -0.706 38.310 39.000 0.027 0.000 1.078 747 F HN 0.074 nan 8.300 nan 0.000 0.546 748 S N 0.104 115.944 115.700 0.234 0.000 2.547 748 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 748 S C 1.691 176.359 174.600 0.112 0.000 0.980 748 S CA 0.670 58.962 58.200 0.152 0.000 0.941 748 S CB -0.292 62.969 63.200 0.103 0.000 0.763 748 S HN 0.355 nan 8.310 nan 0.000 0.532 749 R N -1.084 119.496 120.500 0.132 0.000 2.546 749 R HA 0.293 4.632 4.340 -0.001 0.000 0.320 749 R C 0.011 176.188 176.300 -0.205 0.000 1.021 749 R CA 0.098 56.188 56.100 -0.016 0.000 1.088 749 R CB 0.315 30.586 30.300 -0.048 0.000 1.278 749 R HN 0.431 nan 8.270 nan 0.000 0.557 750 Y N -1.501 118.815 120.300 0.026 0.000 2.450 750 Y HA 0.156 4.705 4.550 -0.002 0.000 0.279 750 Y C 0.394 176.373 175.900 0.133 0.000 1.106 750 Y CA -0.627 57.479 58.100 0.009 0.000 1.143 750 Y CB 1.213 39.556 38.460 -0.196 0.000 1.328 750 Y HN -0.151 nan 8.280 nan 0.000 0.553 751 V N -1.927 118.140 119.914 0.254 0.000 3.102 751 V HA 0.553 4.672 4.120 -0.001 0.000 0.312 751 V C -0.343 175.825 176.094 0.123 0.000 1.135 751 V CA -1.075 61.337 62.300 0.186 0.000 1.022 751 V CB 1.743 33.660 31.823 0.158 0.000 1.056 751 V HN 0.131 nan 8.190 nan 0.000 0.436 752 D N 1.774 122.229 120.400 0.091 0.000 2.325 752 D HA 0.135 4.774 4.640 -0.001 0.000 0.262 752 D C 0.750 177.083 176.300 0.055 0.000 1.263 752 D CA -0.364 53.674 54.000 0.064 0.000 1.020 752 D CB 0.656 41.485 40.800 0.048 0.000 1.117 752 D HN 0.613 nan 8.370 nan 0.000 0.545 753 R N -1.126 119.398 120.500 0.041 0.000 2.297 753 R HA -0.012 4.328 4.340 -0.001 0.000 0.197 753 R C 2.104 178.418 176.300 0.024 0.000 0.943 753 R CA 0.217 56.338 56.100 0.034 0.000 1.038 753 R CB 0.025 30.342 30.300 0.029 0.000 0.957 753 R HN 0.574 nan 8.270 nan 0.000 0.484 754 Q N 1.277 121.090 119.800 0.021 0.000 2.061 754 Q HA -0.075 4.264 4.340 -0.001 0.000 0.195 754 Q C 1.268 177.271 176.000 0.004 0.000 0.967 754 Q CA 1.174 56.984 55.803 0.012 0.000 0.829 754 Q CB 0.323 29.068 28.738 0.012 0.000 0.900 754 Q HN -0.028 nan 8.270 nan 0.000 0.450 755 K N 0.308 120.713 120.400 0.008 0.000 2.288 755 K HA -0.071 4.248 4.320 -0.001 0.000 0.201 755 K C 1.782 178.364 176.600 -0.030 0.000 1.048 755 K CA 0.391 56.673 56.287 -0.010 0.000 0.956 755 K CB -0.075 32.427 32.500 0.005 0.000 0.746 755 K HN 0.137 nan 8.250 nan 0.000 0.461 756 L N 1.229 122.452 121.223 0.001 0.000 2.017 756 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 756 L C 1.058 177.917 176.870 -0.019 0.000 1.073 756 L CA 1.856 56.699 54.840 0.004 0.000 0.745 756 L CB -0.569 41.524 42.059 0.057 0.000 0.894 756 L HN 0.152 nan 8.230 nan 0.000 0.432 757 N N -0.525 118.171 118.700 -0.006 0.000 2.453 757 N HA -0.143 4.596 4.740 -0.001 0.000 0.183 757 N C 1.688 177.180 175.510 -0.029 0.000 1.041 757 N CA 1.074 54.118 53.050 -0.010 0.000 0.900 757 N CB -0.373 38.114 38.487 0.000 0.000 0.961 757 N HN 0.326 nan 8.380 nan 0.000 0.443 758 L N 0.373 121.570 121.223 -0.043 0.000 2.109 758 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 758 L C 1.759 178.574 176.870 -0.092 0.000 1.086 758 L CA 1.133 55.940 54.840 -0.056 0.000 0.760 758 L CB -0.242 41.785 42.059 -0.053 0.000 0.910 758 L HN 0.064 nan 8.230 nan 0.000 0.437 759 L N -1.026 120.110 121.223 -0.145 0.000 2.072 759 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 759 L C 2.425 179.206 176.870 -0.149 0.000 1.079 759 L CA 1.146 55.846 54.840 -0.234 0.000 0.752 759 L CB -0.595 41.165 42.059 -0.498 0.000 0.906 759 L HN 0.257 nan 8.230 nan 0.000 0.436 760 E N -0.253 119.896 120.200 -0.086 0.000 2.077 760 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 760 E C 2.100 178.684 176.600 -0.027 0.000 0.989 760 E CA 1.791 58.173 56.400 -0.029 0.000 0.800 760 E CB -0.159 29.542 29.700 0.003 0.000 0.746 760 E HN 0.461 nan 8.360 nan 0.000 0.452 761 T N 1.365 115.900 114.554 -0.033 0.000 2.746 761 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 761 T C 1.692 176.376 174.700 -0.027 0.000 1.039 761 T CA 1.161 63.247 62.100 -0.023 0.000 1.142 761 T CB -0.104 68.750 68.868 -0.023 0.000 0.866 761 T HN 0.110 nan 8.240 nan 0.000 0.444 762 K N 0.438 120.810 120.400 -0.046 0.000 2.057 762 K HA -0.006 4.314 4.320 -0.001 0.000 0.207 762 K C 2.100 178.683 176.600 -0.028 0.000 1.049 762 K CA 0.880 57.142 56.287 -0.041 0.000 0.931 762 K CB -0.298 32.165 32.500 -0.062 0.000 0.714 762 K HN 0.138 nan 8.250 nan 0.000 0.440 763 L N 1.046 122.251 121.223 -0.029 0.000 2.056 763 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 763 L C 0.834 177.708 176.870 0.007 0.000 1.078 763 L CA 1.655 56.493 54.840 -0.003 0.000 0.749 763 L CB -0.348 41.720 42.059 0.015 0.000 0.901 763 L HN 0.284 nan 8.230 nan 0.000 0.433 764 Q N -2.010 117.792 119.800 0.004 0.000 2.385 764 Q HA -0.215 4.124 4.340 -0.001 0.000 0.215 764 Q C -0.147 175.862 176.000 0.016 0.000 0.671 764 Q CA 1.201 57.009 55.803 0.008 0.000 1.335 764 Q CB -1.907 26.835 28.738 0.007 0.000 1.425 764 Q HN 0.424 nan 8.270 nan 0.000 0.781 765 L N 0.000 121.237 121.223 0.023 0.000 2.949 765 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 765 L CA 0.000 54.858 54.840 0.030 0.000 0.813 765 L CB 0.000 42.075 42.059 0.027 0.000 0.961 765 L HN 0.000 nan 8.230 nan 0.000 0.502