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 1uho_1_A DATA FIRST_RESID 537 DATA SEQUENCE TRELQSLAAA VVPSAQTLKI TDFSFSDFEL SDLETALCTI RMFTDLNLVQ DATA SEQUENCE NFQMKHEVLC RWILSVKKNY RKNVAYHNWR HAFNTAQCMF AALKAGKIQN DATA SEQUENCE KLTDLEILAL LIAALSHDLD HRGVNNSYXX XXXXXXXXXY CHSIMEHHHF DATA SEQUENCE DQCLMILNSP GNQILSGLSI EEYKTTLKII KQAILATDLA LYIKRRGEFF DATA SEQUENCE ELIRKNQFNL EDPHQKELFL AMLMTACDLS AITKPWPIQQ RIAELVATEF DATA SEQUENCE FDQGDRERKE LNIEPTDLMN REKKNKIPSM QVGFIDAICL QLYEALTHVS DATA SEQUENCE EDCFPLLDGC RKNRQKWQAL AEQQ 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 537 T HA 0.000 nan 4.350 nan 0.000 0.228 537 T C 0.000 174.683 174.700 -0.028 0.000 1.109 537 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 537 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 538 R N 0.341 120.824 120.500 -0.028 0.000 2.096 538 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 538 R C 2.104 178.386 176.300 -0.030 0.000 1.127 538 R CA 2.131 58.216 56.100 -0.025 0.000 0.968 538 R CB -0.296 29.989 30.300 -0.024 0.000 0.861 538 R HN 0.839 nan 8.270 nan 0.000 0.440 539 E N 0.174 120.350 120.200 -0.041 0.000 2.106 539 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 539 E C 1.984 178.552 176.600 -0.052 0.000 0.984 539 E CA 0.685 57.054 56.400 -0.051 0.000 0.806 539 E CB 0.010 29.669 29.700 -0.069 0.000 0.750 539 E HN 0.260 nan 8.360 nan 0.000 0.458 540 L N 1.021 122.214 121.223 -0.050 0.000 2.027 540 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 540 L C 2.038 178.890 176.870 -0.030 0.000 1.074 540 L CA 1.814 56.625 54.840 -0.049 0.000 0.745 540 L CB -0.753 41.279 42.059 -0.046 0.000 0.898 540 L HN 0.273 nan 8.230 nan 0.000 0.433 541 Q N -0.530 119.258 119.800 -0.019 0.000 2.096 541 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 541 Q C 2.246 178.249 176.000 0.004 0.000 0.982 541 Q CA 2.134 57.935 55.803 -0.003 0.000 0.850 541 Q CB -0.155 28.580 28.738 -0.004 0.000 0.901 541 Q HN 0.463 nan 8.270 nan 0.000 0.422 542 S N 0.855 116.551 115.700 -0.006 0.000 2.368 542 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 542 S C 1.806 176.410 174.600 0.007 0.000 1.030 542 S CA 0.804 59.003 58.200 -0.002 0.000 0.999 542 S CB -0.262 62.930 63.200 -0.013 0.000 0.844 542 S HN 0.310 nan 8.310 nan 0.000 0.459 543 L N 1.014 122.232 121.223 -0.008 0.000 1.994 543 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 543 L C 2.583 179.470 176.870 0.029 0.000 1.071 543 L CA 1.581 56.418 54.840 -0.006 0.000 0.745 543 L CB -0.692 41.340 42.059 -0.046 0.000 0.892 543 L HN 0.372 nan 8.230 nan 0.000 0.431 544 A N -0.629 122.205 122.820 0.024 0.000 2.019 544 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 544 A C 2.173 179.902 177.584 0.242 0.000 1.164 544 A CA 1.546 53.655 52.037 0.120 0.000 0.644 544 A CB -0.517 18.524 19.000 0.068 0.000 0.805 544 A HN 0.541 nan 8.150 nan 0.000 0.449 545 A N -0.937 121.952 122.820 0.114 0.000 2.195 545 A HA 0.636 4.955 4.320 -0.000 0.000 0.210 545 A C 1.331 178.953 177.584 0.064 0.000 1.165 545 A CA 0.680 52.764 52.037 0.078 0.000 0.806 545 A CB -0.602 18.423 19.000 0.042 0.000 0.847 545 A HN 0.873 nan 8.150 nan 0.000 0.482 546 A N -0.206 122.658 122.820 0.073 0.000 2.406 546 A HA 0.490 4.810 4.320 -0.000 0.000 0.243 546 A C 0.152 177.774 177.584 0.064 0.000 1.082 546 A CA -0.099 51.972 52.037 0.056 0.000 0.786 546 A CB 0.144 19.173 19.000 0.049 0.000 1.029 546 A HN 0.376 nan 8.150 nan 0.000 0.495 547 V N 2.154 122.095 119.914 0.044 0.000 2.498 547 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 547 V C 0.263 176.389 176.094 0.053 0.000 1.048 547 V CA -0.265 62.059 62.300 0.040 0.000 0.967 547 V CB 1.184 33.023 31.823 0.026 0.000 0.988 547 V HN 0.778 nan 8.190 nan 0.000 0.473 548 V N 4.717 124.668 119.914 0.063 0.000 2.372 548 V HA 0.427 4.547 4.120 -0.000 0.000 0.261 548 V C -1.974 174.153 176.094 0.055 0.000 1.055 548 V CA -1.835 60.508 62.300 0.073 0.000 0.930 548 V CB -0.026 31.858 31.823 0.102 0.000 1.031 548 V HN 0.720 nan 8.190 nan 0.000 0.479 549 P HA 0.175 nan 4.420 nan 0.000 0.271 549 P C 0.394 177.720 177.300 0.044 0.000 1.238 549 P CA 0.053 63.180 63.100 0.046 0.000 0.794 549 P CB 0.301 32.031 31.700 0.050 0.000 0.959 550 S N -0.332 115.394 115.700 0.042 0.000 2.600 550 S HA 0.364 4.834 4.470 -0.000 0.000 0.265 550 S C 1.303 175.927 174.600 0.041 0.000 1.325 550 S CA -0.046 58.180 58.200 0.044 0.000 1.002 550 S CB 0.626 63.853 63.200 0.045 0.000 0.921 550 S HN 0.499 nan 8.310 nan 0.000 0.554 551 A N 0.733 123.580 122.820 0.046 0.000 1.902 551 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 551 A C 2.271 179.893 177.584 0.063 0.000 1.181 551 A CA 1.593 53.654 52.037 0.040 0.000 0.623 551 A CB -1.113 17.965 19.000 0.130 0.000 0.818 551 A HN 0.932 nan 8.150 nan 0.000 0.443 552 Q N -0.709 119.132 119.800 0.069 0.000 2.124 552 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 552 Q C 1.955 177.994 176.000 0.066 0.000 0.977 552 Q CA 2.077 57.919 55.803 0.065 0.000 0.850 552 Q CB -0.264 28.506 28.738 0.053 0.000 0.901 552 Q HN 0.630 nan 8.270 nan 0.000 0.429 553 T N 1.170 115.761 114.554 0.060 0.000 2.867 553 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 553 T C 1.677 176.427 174.700 0.084 0.000 1.057 553 T CA 0.795 62.933 62.100 0.064 0.000 1.136 553 T CB -0.014 68.887 68.868 0.054 0.000 0.874 553 T HN 0.253 nan 8.240 nan 0.000 0.466 554 L N 0.256 121.530 121.223 0.086 0.000 2.558 554 L HA 0.203 4.542 4.340 -0.000 0.000 0.225 554 L C 0.617 177.598 176.870 0.186 0.000 1.128 554 L CA 0.152 55.068 54.840 0.126 0.000 0.868 554 L CB -0.413 41.691 42.059 0.075 0.000 1.006 554 L HN 0.201 nan 8.230 nan 0.000 0.454 555 K N 0.296 120.781 120.400 0.141 0.000 3.035 555 K HA -0.206 4.113 4.320 -0.000 0.000 0.262 555 K C 0.824 177.526 176.600 0.170 0.000 1.024 555 K CA 0.944 57.336 56.287 0.174 0.000 0.748 555 K CB -1.965 30.672 32.500 0.228 0.000 1.247 555 K HN 0.571 nan 8.250 nan 0.000 0.482 556 I N -4.089 116.461 120.570 -0.034 0.000 3.735 556 I HA 0.006 4.175 4.170 -0.000 0.000 0.310 556 I C 1.004 177.105 176.117 -0.026 0.000 1.270 556 I CA 0.228 61.336 61.300 -0.321 0.000 1.207 556 I CB 0.131 37.796 38.000 -0.559 0.000 1.013 556 I HN 0.025 nan 8.210 nan 0.000 0.452 557 T N 0.765 115.356 114.554 0.062 0.000 3.051 557 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 557 T C 0.195 174.777 174.700 -0.197 0.000 1.085 557 T CA 0.215 62.308 62.100 -0.012 0.000 1.109 557 T CB -0.432 68.431 68.868 -0.009 0.000 0.921 557 T HN 0.601 nan 8.240 nan 0.000 0.488 558 D N 0.469 120.820 120.400 -0.081 0.000 2.264 558 D HA 0.274 4.914 4.640 -0.000 0.000 0.250 558 D C 0.218 176.501 176.300 -0.030 0.000 1.113 558 D CA -0.685 53.267 54.000 -0.080 0.000 0.871 558 D CB 0.432 41.268 40.800 0.059 0.000 1.167 558 D HN 0.089 nan 8.370 nan 0.000 0.447 559 F N 0.590 120.580 119.950 0.065 0.000 2.373 559 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 559 F C 2.219 178.057 175.800 0.064 0.000 1.080 559 F CA 0.682 58.709 58.000 0.045 0.000 1.417 559 F CB -0.118 38.882 39.000 0.000 0.000 1.070 559 F HN 0.398 nan 8.300 nan 0.000 0.546 560 S N -0.702 115.141 115.700 0.237 0.000 2.575 560 S HA 0.006 4.476 4.470 -0.000 0.000 0.215 560 S C 0.471 175.159 174.600 0.148 0.000 0.966 560 S CA -0.563 57.731 58.200 0.158 0.000 0.911 560 S CB -1.119 62.152 63.200 0.118 0.000 0.780 560 S HN 0.222 nan 8.310 nan 0.000 0.514 561 F N 3.285 123.261 119.950 0.043 0.000 2.628 561 F HA 0.376 4.903 4.527 -0.000 0.000 0.362 561 F C 0.364 176.189 175.800 0.042 0.000 1.148 561 F CA 0.480 58.499 58.000 0.032 0.000 1.352 561 F CB 0.468 39.468 39.000 -0.001 0.000 1.081 561 F HN 0.156 nan 8.300 nan 0.000 0.605 562 S N 2.651 117.760 115.700 -0.984 0.000 2.548 562 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 562 S C -0.132 173.938 174.600 -0.884 0.000 1.129 562 S CA -0.180 57.638 58.200 -0.637 0.000 0.931 562 S CB 1.228 64.274 63.200 -0.256 0.000 1.068 562 S HN 0.776 nan 8.310 nan 0.000 0.480 563 D N 3.148 123.351 120.400 -0.328 0.000 2.367 563 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 563 D C 1.380 177.694 176.300 0.024 0.000 1.034 563 D CA -0.042 53.933 54.000 -0.041 0.000 0.861 563 D CB -0.153 40.830 40.800 0.304 0.000 0.943 563 D HN 0.408 nan 8.370 nan 0.000 0.515 564 F N 2.493 122.372 119.950 -0.117 0.000 2.063 564 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 564 F C 1.460 177.220 175.800 -0.065 0.000 1.099 564 F CA 2.219 60.171 58.000 -0.080 0.000 1.220 564 F CB -0.318 38.630 39.000 -0.088 0.000 0.972 564 F HN 0.027 nan 8.300 nan 0.000 0.487 565 E N 0.213 120.340 120.200 -0.121 0.000 2.445 565 E HA 0.167 4.517 4.350 -0.000 0.000 0.189 565 E C -0.057 176.464 176.600 -0.131 0.000 1.069 565 E CA 0.150 56.432 56.400 -0.196 0.000 0.871 565 E CB -0.928 28.721 29.700 -0.085 0.000 0.991 565 E HN 0.329 nan 8.360 nan 0.000 0.481 566 L N 1.291 122.455 121.223 -0.098 0.000 2.325 566 L HA 0.405 4.745 4.340 -0.000 0.000 0.279 566 L C 0.601 177.424 176.870 -0.078 0.000 1.054 566 L CA -1.087 53.722 54.840 -0.052 0.000 0.804 566 L CB 1.491 43.557 42.059 0.013 0.000 1.200 566 L HN 0.089 nan 8.230 nan 0.000 0.436 567 S N -0.216 115.448 115.700 -0.060 0.000 2.645 567 S HA 0.124 4.594 4.470 -0.000 0.000 0.266 567 S C 0.516 175.084 174.600 -0.054 0.000 1.258 567 S CA -0.625 57.538 58.200 -0.062 0.000 0.990 567 S CB 1.239 64.410 63.200 -0.050 0.000 0.967 567 S HN 0.608 nan 8.310 nan 0.000 0.556 568 D N 0.174 120.546 120.400 -0.046 0.000 2.149 568 D HA -0.084 4.555 4.640 -0.000 0.000 0.198 568 D C 1.694 177.962 176.300 -0.052 0.000 0.990 568 D CA 0.969 54.947 54.000 -0.037 0.000 0.839 568 D CB -0.441 40.319 40.800 -0.067 0.000 0.948 568 D HN 0.441 nan 8.370 nan 0.000 0.460 569 L N 1.303 122.496 121.223 -0.050 0.000 2.017 569 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 569 L C 1.779 178.640 176.870 -0.015 0.000 1.073 569 L CA 1.758 56.576 54.840 -0.037 0.000 0.745 569 L CB -0.562 41.481 42.059 -0.027 0.000 0.894 569 L HN 0.003 nan 8.230 nan 0.000 0.432 570 E N -0.852 119.340 120.200 -0.013 0.000 2.160 570 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 570 E C 1.973 178.575 176.600 0.004 0.000 0.991 570 E CA 1.739 58.147 56.400 0.013 0.000 0.810 570 E CB -0.408 29.305 29.700 0.022 0.000 0.742 570 E HN 0.768 nan 8.360 nan 0.000 0.466 571 T N -0.541 113.946 114.554 -0.111 0.000 2.777 571 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 571 T C 2.183 176.860 174.700 -0.039 0.000 1.040 571 T CA 0.978 62.834 62.100 -0.406 0.000 1.141 571 T CB -0.230 68.146 68.868 -0.819 0.000 0.868 571 T HN 0.161 nan 8.240 nan 0.000 0.444 572 A N 1.754 124.614 122.820 0.066 0.000 1.902 572 A HA 0.145 4.464 4.320 -0.000 0.000 0.217 572 A C 2.488 180.161 177.584 0.148 0.000 1.181 572 A CA 1.393 53.513 52.037 0.139 0.000 0.623 572 A CB -0.995 18.011 19.000 0.011 0.000 0.818 572 A HN 0.543 nan 8.150 nan 0.000 0.443 573 L N -0.811 120.471 121.223 0.099 0.000 2.012 573 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 573 L C 2.782 179.729 176.870 0.129 0.000 1.073 573 L CA 1.482 56.384 54.840 0.104 0.000 0.748 573 L CB -0.756 41.350 42.059 0.078 0.000 0.891 573 L HN 0.502 nan 8.230 nan 0.000 0.431 574 C N -0.621 118.774 119.300 0.158 0.000 2.413 574 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 574 C C 2.942 178.013 174.990 0.136 0.000 1.248 574 C CA 1.513 60.620 59.018 0.149 0.000 1.742 574 C CB -0.975 26.961 27.740 0.326 0.000 2.017 574 C HN 0.550 nan 8.230 nan 0.000 0.481 575 T N 1.346 116.090 114.554 0.317 0.000 2.720 575 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 575 T C 1.617 176.531 174.700 0.357 0.000 1.037 575 T CA 1.551 63.866 62.100 0.358 0.000 1.144 575 T CB -0.306 68.893 68.868 0.551 0.000 0.864 575 T HN 0.501 nan 8.240 nan 0.000 0.444 576 I N 0.796 121.542 120.570 0.293 0.000 2.179 576 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 576 I C 2.792 179.036 176.117 0.212 0.000 1.088 576 I CA 1.143 62.606 61.300 0.270 0.000 1.357 576 I CB -0.312 37.794 38.000 0.175 0.000 1.051 576 I HN 0.080 nan 8.210 nan 0.000 0.409 577 R N 1.347 121.907 120.500 0.100 0.000 2.127 577 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 577 R C 2.061 178.304 176.300 -0.095 0.000 1.134 577 R CA 1.733 57.838 56.100 0.009 0.000 0.975 577 R CB -0.437 29.831 30.300 -0.053 0.000 0.865 577 R HN 0.312 nan 8.270 nan 0.000 0.447 578 M N -1.189 118.290 119.600 -0.203 0.000 2.099 578 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 578 M C 1.820 178.094 176.300 -0.043 0.000 1.067 578 M CA 1.670 56.737 55.300 -0.388 0.000 1.124 578 M CB -0.368 31.951 32.600 -0.467 0.000 1.353 578 M HN 0.067 nan 8.290 nan 0.000 0.410 579 F N 0.433 120.411 119.950 0.047 0.000 2.216 579 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 579 F C 2.572 178.435 175.800 0.106 0.000 1.085 579 F CA 1.381 59.438 58.000 0.094 0.000 1.326 579 F CB -0.707 38.346 39.000 0.088 0.000 1.027 579 F HN 0.141 nan 8.300 nan 0.000 0.497 580 T N -0.756 113.959 114.554 0.268 0.000 2.639 580 T HA -0.175 4.175 4.350 -0.000 0.000 0.261 580 T C 1.329 176.130 174.700 0.167 0.000 1.053 580 T CA 1.649 63.864 62.100 0.192 0.000 1.158 580 T CB -0.434 68.522 68.868 0.148 0.000 0.863 580 T HN 0.063 nan 8.240 nan 0.000 0.413 581 D N 1.007 121.511 120.400 0.174 0.000 2.351 581 D HA 0.005 4.645 4.640 -0.000 0.000 0.216 581 D C 1.459 177.888 176.300 0.215 0.000 0.968 581 D CA 0.484 54.610 54.000 0.210 0.000 0.899 581 D CB -0.266 40.717 40.800 0.306 0.000 0.907 581 D HN 0.324 nan 8.370 nan 0.000 0.514 582 L N -0.385 120.971 121.223 0.223 0.000 2.611 582 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 582 L C -0.020 176.927 176.870 0.130 0.000 1.137 582 L CA 0.007 54.942 54.840 0.159 0.000 0.901 582 L CB -0.417 41.736 42.059 0.156 0.000 1.098 582 L HN -0.001 nan 8.230 nan 0.000 0.456 583 N N -1.345 117.432 118.700 0.128 0.000 2.753 583 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 583 N C 0.946 176.523 175.510 0.110 0.000 1.097 583 N CA 0.367 53.471 53.050 0.090 0.000 0.786 583 N CB -1.359 37.149 38.487 0.036 0.000 1.137 583 N HN 0.299 nan 8.380 nan 0.000 0.566 584 L N -0.755 120.602 121.223 0.223 0.000 2.109 584 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 584 L C 2.132 179.207 176.870 0.341 0.000 1.086 584 L CA 0.865 55.938 54.840 0.388 0.000 0.760 584 L CB -0.302 42.038 42.059 0.468 0.000 0.910 584 L HN 0.137 nan 8.230 nan 0.000 0.437 585 V N 0.777 120.839 119.914 0.247 0.000 2.255 585 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 585 V C 2.577 178.741 176.094 0.117 0.000 1.051 585 V CA 2.436 64.840 62.300 0.173 0.000 1.018 585 V CB -0.706 31.210 31.823 0.155 0.000 0.641 585 V HN 0.673 nan 8.190 nan 0.000 0.445 586 Q N -0.413 119.430 119.800 0.073 0.000 2.212 586 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 586 Q C 1.772 177.745 176.000 -0.045 0.000 0.950 586 Q CA 1.458 57.274 55.803 0.021 0.000 0.863 586 Q CB -0.432 28.312 28.738 0.010 0.000 0.944 586 Q HN 0.515 nan 8.270 nan 0.000 0.465 587 N N 0.089 118.710 118.700 -0.132 0.000 2.381 587 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 587 N C -0.026 175.144 175.510 -0.567 0.000 1.025 587 N CA 0.974 53.791 53.050 -0.389 0.000 0.888 587 N CB 0.079 38.218 38.487 -0.580 0.000 0.965 587 N HN 0.342 nan 8.380 nan 0.000 0.438 588 F N 0.080 120.051 119.950 0.036 0.000 2.735 588 F HA 0.266 4.793 4.527 -0.000 0.000 0.308 588 F C -0.121 175.688 175.800 0.015 0.000 1.112 588 F CA -0.572 57.444 58.000 0.027 0.000 1.235 588 F CB 0.010 39.028 39.000 0.030 0.000 1.027 588 F HN -0.237 nan 8.300 nan 0.000 0.528 589 Q N 1.130 121.003 119.800 0.120 0.000 2.437 589 Q HA -0.218 4.122 4.340 -0.000 0.000 0.354 589 Q C -0.349 175.697 176.000 0.078 0.000 1.402 589 Q CA 0.471 56.322 55.803 0.079 0.000 1.020 589 Q CB -1.347 27.427 28.738 0.060 0.000 1.220 589 Q HN 0.536 nan 8.270 nan 0.000 0.368 590 M N 0.983 120.630 119.600 0.078 0.000 2.180 590 M HA 0.235 4.715 4.480 -0.000 0.000 0.358 590 M C 0.273 176.594 176.300 0.034 0.000 1.233 590 M CA -0.355 54.964 55.300 0.032 0.000 1.114 590 M CB 0.860 33.456 32.600 -0.006 0.000 1.594 590 M HN -0.061 nan 8.290 nan 0.000 0.467 591 K N 2.133 122.544 120.400 0.018 0.000 2.312 591 K HA 0.055 4.375 4.320 -0.000 0.000 0.287 591 K C 1.015 177.648 176.600 0.056 0.000 1.062 591 K CA 0.133 56.445 56.287 0.041 0.000 0.934 591 K CB 0.126 32.640 32.500 0.024 0.000 1.027 591 K HN 0.489 nan 8.250 nan 0.000 0.478 592 H N 2.881 121.947 119.070 -0.006 0.000 2.325 592 H HA -0.244 4.312 4.556 -0.000 0.000 0.293 592 H C 1.201 176.526 175.328 -0.004 0.000 1.106 592 H CA 2.412 58.458 56.048 -0.004 0.000 1.247 592 H CB 0.573 30.339 29.762 0.007 0.000 1.359 592 H HN 0.814 nan 8.280 nan 0.000 0.488 593 E N -0.085 120.128 120.200 0.023 0.000 2.110 593 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 593 E C 2.401 178.965 176.600 -0.061 0.000 0.988 593 E CA 1.171 57.548 56.400 -0.038 0.000 0.804 593 E CB 0.197 29.910 29.700 0.020 0.000 0.745 593 E HN 0.313 nan 8.360 nan 0.000 0.458 594 V N 1.864 121.755 119.914 -0.038 0.000 2.427 594 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 594 V C 2.376 178.450 176.094 -0.033 0.000 1.051 594 V CA 1.078 63.362 62.300 -0.027 0.000 1.048 594 V CB -0.409 31.398 31.823 -0.027 0.000 0.666 594 V HN 0.435 nan 8.190 nan 0.000 0.456 595 L N -0.245 120.919 121.223 -0.098 0.000 2.056 595 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 595 L C 2.436 179.279 176.870 -0.044 0.000 1.078 595 L CA 2.274 57.033 54.840 -0.135 0.000 0.749 595 L CB -0.769 41.156 42.059 -0.224 0.000 0.901 595 L HN 0.432 nan 8.230 nan 0.000 0.433 596 C N -0.249 118.969 119.300 -0.137 0.000 2.429 596 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 596 C C 2.915 177.866 174.990 -0.065 0.000 1.262 596 C CA 0.911 59.854 59.018 -0.126 0.000 1.733 596 C CB -1.008 26.605 27.740 -0.212 0.000 2.010 596 C HN 0.518 nan 8.230 nan 0.000 0.483 597 R N -0.706 119.770 120.500 -0.040 0.000 2.073 597 R HA -0.195 4.144 4.340 -0.000 0.000 0.234 597 R C 2.164 178.460 176.300 -0.007 0.000 1.134 597 R CA 2.060 58.142 56.100 -0.030 0.000 0.952 597 R CB -0.449 29.845 30.300 -0.010 0.000 0.850 597 R HN 0.703 nan 8.270 nan 0.000 0.433 598 W N 1.238 122.467 121.300 -0.119 0.000 2.333 598 W HA -0.183 4.477 4.660 -0.000 0.000 0.316 598 W C 1.650 178.116 176.519 -0.089 0.000 1.215 598 W CA 1.708 58.992 57.345 -0.101 0.000 1.278 598 W CB -0.380 29.009 29.460 -0.118 0.000 1.154 598 W HN 0.049 nan 8.180 nan 0.000 0.486 599 I N 0.372 120.926 120.570 -0.026 0.000 2.264 599 I HA -0.367 3.803 4.170 -0.000 0.000 0.248 599 I C 2.401 178.272 176.117 -0.411 0.000 1.111 599 I CA 1.445 62.615 61.300 -0.217 0.000 1.382 599 I CB -0.726 37.295 38.000 0.036 0.000 1.060 599 I HN 0.075 nan 8.210 nan 0.000 0.418 600 L N -0.472 120.572 121.223 -0.300 0.000 2.109 600 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 600 L C 2.652 179.315 176.870 -0.346 0.000 1.086 600 L CA 0.943 55.588 54.840 -0.325 0.000 0.760 600 L CB -0.396 41.536 42.059 -0.211 0.000 0.910 600 L HN 0.157 nan 8.230 nan 0.000 0.437 601 S N -0.500 115.003 115.700 -0.328 0.000 2.368 601 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 601 S C 2.013 176.380 174.600 -0.388 0.000 1.029 601 S CA 1.093 59.109 58.200 -0.307 0.000 0.988 601 S CB -0.094 62.955 63.200 -0.253 0.000 0.838 601 S HN 0.150 nan 8.310 nan 0.000 0.462 602 V N 2.287 121.856 119.914 -0.575 0.000 2.307 602 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 602 V C 2.423 178.364 176.094 -0.256 0.000 1.045 602 V CA 1.780 63.788 62.300 -0.487 0.000 1.024 602 V CB -0.549 30.857 31.823 -0.696 0.000 0.651 602 V HN 0.465 nan 8.190 nan 0.000 0.449 603 K N 0.429 120.505 120.400 -0.541 0.000 2.097 603 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 603 K C 2.293 178.729 176.600 -0.273 0.000 1.049 603 K CA 1.717 57.575 56.287 -0.714 0.000 0.933 603 K CB -0.158 31.474 32.500 -1.446 0.000 0.717 603 K HN 0.368 nan 8.250 nan 0.000 0.442 604 K N 0.790 121.025 120.400 -0.275 0.000 2.026 604 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 604 K C 1.257 177.790 176.600 -0.111 0.000 1.048 604 K CA 1.661 57.843 56.287 -0.174 0.000 0.929 604 K CB -0.106 32.287 32.500 -0.177 0.000 0.713 604 K HN 0.111 nan 8.250 nan 0.000 0.439 605 N N -0.150 118.448 118.700 -0.170 0.000 2.627 605 N HA -0.049 4.691 4.740 -0.000 0.000 0.196 605 N C -0.895 174.462 175.510 -0.256 0.000 1.268 605 N CA 0.446 53.370 53.050 -0.210 0.000 0.904 605 N CB -0.053 38.264 38.487 -0.285 0.000 1.016 605 N HN 0.162 nan 8.380 nan 0.000 0.448 606 Y N -0.194 120.099 120.300 -0.013 0.000 2.387 606 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 606 Y C 0.275 176.198 175.900 0.039 0.000 1.067 606 Y CA -1.104 57.025 58.100 0.049 0.000 1.114 606 Y CB 1.194 39.730 38.460 0.127 0.000 1.208 606 Y HN -0.257 nan 8.280 nan 0.000 0.458 607 R N 2.585 123.216 120.500 0.219 0.000 2.207 607 R HA 0.215 4.555 4.340 -0.000 0.000 0.334 607 R C 0.805 177.180 176.300 0.125 0.000 1.013 607 R CA -0.524 55.657 56.100 0.134 0.000 0.858 607 R CB 0.985 31.353 30.300 0.113 0.000 1.094 607 R HN 0.699 nan 8.270 nan 0.000 0.457 608 K N 1.934 122.389 120.400 0.092 0.000 2.147 608 K HA -0.182 4.137 4.320 -0.000 0.000 0.205 608 K C 1.179 177.810 176.600 0.052 0.000 1.049 608 K CA 1.936 58.265 56.287 0.071 0.000 0.936 608 K CB 0.062 32.592 32.500 0.050 0.000 0.722 608 K HN 0.602 nan 8.250 nan 0.000 0.446 609 N N -0.380 118.349 118.700 0.049 0.000 2.519 609 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 609 N C -0.046 175.488 175.510 0.040 0.000 1.062 609 N CA 0.349 53.422 53.050 0.040 0.000 0.910 609 N CB -0.027 38.483 38.487 0.038 0.000 0.958 609 N HN -0.186 nan 8.380 nan 0.000 0.445 610 V N 1.051 120.994 119.914 0.049 0.000 2.405 610 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 610 V C 1.511 177.601 176.094 -0.006 0.000 1.048 610 V CA -0.201 62.120 62.300 0.035 0.000 0.966 610 V CB 0.039 31.902 31.823 0.067 0.000 1.015 610 V HN 0.411 nan 8.190 nan 0.000 0.477 611 A N 5.001 127.807 122.820 -0.024 0.000 1.882 611 A HA -0.279 4.040 4.320 -0.000 0.000 0.220 611 A C 1.916 179.471 177.584 -0.048 0.000 1.253 611 A CA 2.792 54.805 52.037 -0.040 0.000 0.664 611 A CB -0.703 18.256 19.000 -0.068 0.000 0.838 611 A HN 0.959 nan 8.150 nan 0.000 0.460 612 Y N -0.467 119.644 120.300 -0.314 0.000 2.382 612 Y HA 0.189 4.739 4.550 -0.000 0.000 0.292 612 Y C 0.942 176.561 175.900 -0.467 0.000 1.151 612 Y CA 0.720 58.552 58.100 -0.447 0.000 1.198 612 Y CB -0.351 37.688 38.460 -0.700 0.000 1.195 612 Y HN 0.449 nan 8.280 nan 0.000 0.530 613 H N 2.240 120.956 119.070 -0.589 0.000 3.392 613 H HA 0.196 4.752 4.556 -0.000 0.000 0.253 613 H C -0.680 174.494 175.328 -0.257 0.000 1.682 613 H CA 0.082 55.734 56.048 -0.660 0.000 1.535 613 H CB -0.830 28.391 29.762 -0.902 0.000 1.823 613 H HN 0.446 nan 8.280 nan 0.000 0.576 614 N N -0.750 117.858 118.700 -0.154 0.000 3.343 614 N HA -0.004 4.736 4.740 -0.000 0.000 0.330 614 N C 0.745 176.031 175.510 -0.375 0.000 1.560 614 N CA -1.155 51.868 53.050 -0.044 0.000 0.752 614 N CB 0.225 38.723 38.487 0.018 0.000 1.863 614 N HN 0.387 nan 8.380 nan 0.000 0.636 615 W N 0.532 121.546 121.300 -0.476 0.000 2.318 615 W HA -0.222 4.438 4.660 -0.000 0.000 0.313 615 W C 0.946 177.278 176.519 -0.311 0.000 1.221 615 W CA 1.491 58.488 57.345 -0.580 0.000 1.266 615 W CB -0.014 29.320 29.460 -0.211 0.000 1.150 615 W HN 0.328 nan 8.180 nan 0.000 0.496 616 R N -0.271 120.015 120.500 -0.356 0.000 2.105 616 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 616 R C 1.965 178.119 176.300 -0.244 0.000 1.135 616 R CA 2.123 58.036 56.100 -0.312 0.000 0.967 616 R CB -1.670 28.585 30.300 -0.074 0.000 0.861 616 R HN 0.477 nan 8.270 nan 0.000 0.442 617 H N 0.914 119.760 119.070 -0.374 0.000 2.299 617 H HA 0.039 4.595 4.556 -0.000 0.000 0.302 617 H C 1.807 176.965 175.328 -0.283 0.000 1.078 617 H CA 2.016 57.846 56.048 -0.363 0.000 1.323 617 H CB -0.228 29.175 29.762 -0.599 0.000 1.381 617 H HN 0.164 nan 8.280 nan 0.000 0.498 618 A N 0.110 122.570 122.820 -0.600 0.000 1.940 618 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 618 A C 2.403 179.700 177.584 -0.478 0.000 1.176 618 A CA 1.523 53.260 52.037 -0.500 0.000 0.631 618 A CB -1.298 17.370 19.000 -0.554 0.000 0.814 618 A HN 0.581 nan 8.150 nan 0.000 0.446 619 F N 1.355 120.754 119.950 -0.918 0.000 2.146 619 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 619 F C 1.969 177.516 175.800 -0.422 0.000 1.096 619 F CA 1.888 59.373 58.000 -0.859 0.000 1.275 619 F CB -0.243 38.035 39.000 -1.202 0.000 1.008 619 F HN 0.196 nan 8.300 nan 0.000 0.480 620 N N -0.258 118.190 118.700 -0.421 0.000 2.270 620 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 620 N C 1.808 177.142 175.510 -0.295 0.000 1.016 620 N CA 1.733 54.591 53.050 -0.320 0.000 0.870 620 N CB -0.629 37.825 38.487 -0.055 0.000 0.979 620 N HN 0.295 nan 8.380 nan 0.000 0.431 621 T N 0.943 115.299 114.554 -0.330 0.000 2.788 621 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 621 T C 1.925 176.477 174.700 -0.247 0.000 1.044 621 T CA 1.244 63.172 62.100 -0.288 0.000 1.139 621 T CB -0.132 68.487 68.868 -0.416 0.000 0.867 621 T HN 0.311 nan 8.240 nan 0.000 0.454 622 A N 1.105 123.753 122.820 -0.287 0.000 1.929 622 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 622 A C 2.303 179.715 177.584 -0.286 0.000 1.176 622 A CA 1.117 53.011 52.037 -0.239 0.000 0.628 622 A CB -0.515 18.365 19.000 -0.201 0.000 0.816 622 A HN 0.354 nan 8.150 nan 0.000 0.444 623 Q N -0.238 119.277 119.800 -0.475 0.000 2.167 623 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 623 Q C 2.116 177.986 176.000 -0.217 0.000 0.970 623 Q CA 1.825 57.328 55.803 -0.501 0.000 0.855 623 Q CB -0.691 27.527 28.738 -0.868 0.000 0.911 623 Q HN 0.637 nan 8.270 nan 0.000 0.438 624 C N 0.159 119.375 119.300 -0.140 0.000 2.457 624 C HA -0.071 4.388 4.460 -0.000 0.000 0.278 624 C C 2.753 177.756 174.990 0.023 0.000 1.309 624 C CA 0.978 59.998 59.018 0.004 0.000 1.735 624 C CB -0.856 26.909 27.740 0.042 0.000 1.992 624 C HN 0.643 nan 8.230 nan 0.000 0.493 625 M N 0.205 119.786 119.600 -0.032 0.000 2.080 625 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 625 M C 1.760 178.058 176.300 -0.004 0.000 1.068 625 M CA 2.009 57.296 55.300 -0.022 0.000 1.109 625 M CB -1.269 31.297 32.600 -0.056 0.000 1.342 625 M HN 0.477 nan 8.290 nan 0.000 0.405 626 F N 0.522 120.371 119.950 -0.169 0.000 2.069 626 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 626 F C 2.132 177.823 175.800 -0.182 0.000 1.113 626 F CA 2.148 60.040 58.000 -0.180 0.000 1.214 626 F CB -1.027 37.829 39.000 -0.240 0.000 0.978 626 F HN 0.228 nan 8.300 nan 0.000 0.474 627 A N 0.557 123.278 122.820 -0.165 0.000 1.865 627 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 627 A C 2.445 179.779 177.584 -0.417 0.000 1.191 627 A CA 2.338 54.112 52.037 -0.439 0.000 0.623 627 A CB -1.722 16.948 19.000 -0.551 0.000 0.826 627 A HN 0.574 nan 8.150 nan 0.000 0.444 628 A N -0.918 121.876 122.820 -0.043 0.000 1.908 628 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 628 A C 2.057 179.666 177.584 0.042 0.000 1.181 628 A CA 1.868 54.030 52.037 0.209 0.000 0.627 628 A CB -0.585 18.557 19.000 0.238 0.000 0.818 628 A HN 0.416 nan 8.150 nan 0.000 0.445 629 L N -0.581 120.594 121.223 -0.081 0.000 2.017 629 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 629 L C 2.393 179.146 176.870 -0.195 0.000 1.073 629 L CA 1.826 56.598 54.840 -0.114 0.000 0.745 629 L CB -0.584 41.377 42.059 -0.163 0.000 0.894 629 L HN 0.261 nan 8.230 nan 0.000 0.432 630 K N -1.075 119.094 120.400 -0.386 0.000 2.065 630 K HA 0.187 4.507 4.320 -0.000 0.000 0.211 630 K C 2.044 178.505 176.600 -0.233 0.000 1.025 630 K CA 1.151 57.207 56.287 -0.385 0.000 0.948 630 K CB -1.018 31.076 32.500 -0.677 0.000 0.798 630 K HN 0.152 nan 8.250 nan 0.000 0.450 631 A N 1.085 123.728 122.820 -0.296 0.000 1.978 631 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 631 A C 2.167 179.759 177.584 0.014 0.000 1.170 631 A CA 2.180 54.102 52.037 -0.192 0.000 0.636 631 A CB -1.010 17.743 19.000 -0.413 0.000 0.810 631 A HN 0.453 nan 8.150 nan 0.000 0.448 632 G N -1.621 107.234 108.800 0.091 0.000 2.985 632 G HA2 0.192 4.151 3.960 -0.000 0.000 0.209 632 G HA3 0.192 4.151 3.960 -0.000 0.000 0.209 632 G C 0.429 175.417 174.900 0.148 0.000 1.165 632 G CA 0.304 45.571 45.100 0.277 0.000 0.776 632 G HN 0.305 nan 8.290 nan 0.000 0.541 633 K N 0.021 120.457 120.400 0.060 0.000 3.148 633 K HA -0.153 4.167 4.320 -0.000 0.000 0.267 633 K C 0.733 177.375 176.600 0.071 0.000 0.996 633 K CA 0.389 56.702 56.287 0.042 0.000 0.737 633 K CB -1.777 30.753 32.500 0.050 0.000 1.308 633 K HN 0.370 nan 8.250 nan 0.000 0.470 634 I N -0.384 120.236 120.570 0.082 0.000 3.941 634 I HA -0.047 4.123 4.170 -0.000 0.000 0.321 634 I C 2.479 178.654 176.117 0.096 0.000 1.284 634 I CA 0.500 61.882 61.300 0.137 0.000 1.226 634 I CB -0.195 37.931 38.000 0.211 0.000 1.045 634 I HN 0.382 nan 8.210 nan 0.000 0.420 635 Q N 2.027 121.849 119.800 0.037 0.000 2.084 635 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 635 Q C 1.858 177.876 176.000 0.030 0.000 0.978 635 Q CA 1.950 57.766 55.803 0.021 0.000 0.844 635 Q CB -0.019 28.703 28.738 -0.027 0.000 0.898 635 Q HN 0.598 nan 8.270 nan 0.000 0.426 636 N N 0.066 118.779 118.700 0.022 0.000 2.520 636 N HA -0.167 4.572 4.740 -0.000 0.000 0.185 636 N C 0.960 176.482 175.510 0.021 0.000 1.068 636 N CA 0.918 53.979 53.050 0.018 0.000 0.911 636 N CB -0.042 38.452 38.487 0.011 0.000 0.961 636 N HN 0.255 nan 8.380 nan 0.000 0.446 637 K N -0.103 120.316 120.400 0.032 0.000 2.305 637 K HA 0.223 4.543 4.320 -0.000 0.000 0.199 637 K C 0.586 177.209 176.600 0.039 0.000 1.047 637 K CA 0.343 56.641 56.287 0.018 0.000 0.976 637 K CB 0.401 32.901 32.500 -0.000 0.000 0.765 637 K HN 0.188 nan 8.250 nan 0.000 0.474 638 L N 0.358 121.623 121.223 0.070 0.000 2.304 638 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 638 L C 0.472 177.383 176.870 0.068 0.000 1.010 638 L CA -1.109 53.782 54.840 0.085 0.000 0.813 638 L CB 1.579 43.710 42.059 0.120 0.000 1.315 638 L HN -0.028 nan 8.230 nan 0.000 0.445 639 T N -4.351 110.248 114.554 0.074 0.000 2.918 639 T HA 0.160 4.510 4.350 -0.000 0.000 0.283 639 T C 0.501 175.267 174.700 0.109 0.000 1.001 639 T CA -0.665 61.482 62.100 0.079 0.000 1.041 639 T CB 1.337 70.251 68.868 0.077 0.000 1.028 639 T HN 0.491 nan 8.240 nan 0.000 0.511 640 D N 0.641 121.122 120.400 0.135 0.000 2.158 640 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 640 D C 1.953 178.441 176.300 0.313 0.000 0.995 640 D CA 1.026 55.160 54.000 0.225 0.000 0.846 640 D CB -0.207 40.709 40.800 0.195 0.000 0.941 640 D HN 0.518 nan 8.370 nan 0.000 0.456 641 L N 0.558 121.937 121.223 0.259 0.000 2.093 641 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 641 L C 2.265 179.168 176.870 0.054 0.000 1.085 641 L CA 1.034 55.956 54.840 0.136 0.000 0.755 641 L CB -0.255 41.869 42.059 0.108 0.000 0.904 641 L HN 0.039 nan 8.230 nan 0.000 0.435 642 E N 0.223 120.467 120.200 0.074 0.000 2.072 642 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 642 E C 2.281 178.910 176.600 0.049 0.000 0.985 642 E CA 1.074 57.506 56.400 0.054 0.000 0.801 642 E CB -0.021 29.722 29.700 0.072 0.000 0.750 642 E HN 0.479 nan 8.360 nan 0.000 0.452 643 I N 0.977 121.590 120.570 0.072 0.000 2.202 643 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 643 I C 2.566 178.705 176.117 0.037 0.000 1.091 643 I CA 0.565 61.901 61.300 0.060 0.000 1.368 643 I CB -0.223 37.828 38.000 0.085 0.000 1.058 643 I HN 0.141 nan 8.210 nan 0.000 0.410 644 L N 1.494 122.750 121.223 0.056 0.000 2.013 644 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 644 L C 2.544 179.394 176.870 -0.034 0.000 1.073 644 L CA 2.332 57.170 54.840 -0.005 0.000 0.753 644 L CB -0.788 41.163 42.059 -0.181 0.000 0.890 644 L HN 0.191 nan 8.230 nan 0.000 0.432 645 A N -0.544 122.254 122.820 -0.036 0.000 1.873 645 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 645 A C 2.251 179.845 177.584 0.016 0.000 1.186 645 A CA 1.871 53.898 52.037 -0.016 0.000 0.616 645 A CB -0.915 18.074 19.000 -0.020 0.000 0.823 645 A HN 0.526 nan 8.150 nan 0.000 0.442 646 L N -0.733 120.493 121.223 0.004 0.000 2.046 646 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 646 L C 2.630 179.495 176.870 -0.008 0.000 1.077 646 L CA 1.132 55.970 54.840 -0.005 0.000 0.747 646 L CB -0.555 41.494 42.059 -0.017 0.000 0.896 646 L HN 0.413 nan 8.230 nan 0.000 0.432 647 L N -0.153 121.046 121.223 -0.039 0.000 2.017 647 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 647 L C 2.551 179.440 176.870 0.032 0.000 1.073 647 L CA 1.613 56.390 54.840 -0.104 0.000 0.745 647 L CB -0.134 41.726 42.059 -0.331 0.000 0.894 647 L HN 0.233 nan 8.230 nan 0.000 0.432 648 I N -0.409 120.228 120.570 0.112 0.000 2.179 648 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 648 I C 2.770 179.071 176.117 0.307 0.000 1.088 648 I CA 1.165 62.647 61.300 0.302 0.000 1.357 648 I CB -0.472 37.630 38.000 0.172 0.000 1.051 648 I HN 0.271 nan 8.210 nan 0.000 0.409 649 A N 0.870 123.805 122.820 0.191 0.000 1.883 649 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 649 A C 2.567 180.272 177.584 0.202 0.000 1.186 649 A CA 2.023 54.176 52.037 0.193 0.000 0.624 649 A CB -0.918 18.151 19.000 0.116 0.000 0.822 649 A HN 0.447 nan 8.150 nan 0.000 0.444 650 A N -0.356 122.531 122.820 0.113 0.000 1.892 650 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 650 A C 2.168 179.868 177.584 0.193 0.000 1.188 650 A CA 1.719 53.787 52.037 0.051 0.000 0.631 650 A CB -0.652 18.320 19.000 -0.047 0.000 0.822 650 A HN 0.491 nan 8.150 nan 0.000 0.447 651 L N -0.042 121.335 121.223 0.256 0.000 2.156 651 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 651 L C 1.958 179.079 176.870 0.419 0.000 1.095 651 L CA 1.404 56.447 54.840 0.338 0.000 0.770 651 L CB -0.099 42.262 42.059 0.503 0.000 0.914 651 L HN 0.459 nan 8.230 nan 0.000 0.439 652 S N -2.231 113.698 115.700 0.381 0.000 2.593 652 S HA 0.017 4.487 4.470 -0.000 0.000 0.236 652 S C 1.591 176.320 174.600 0.214 0.000 0.991 652 S CA -0.423 57.948 58.200 0.285 0.000 0.963 652 S CB -0.440 62.901 63.200 0.235 0.000 0.865 652 S HN 0.495 nan 8.310 nan 0.000 0.488 653 H N 1.356 120.525 119.070 0.164 0.000 2.518 653 H HA 0.048 4.604 4.556 -0.000 0.000 0.289 653 H C -0.278 175.014 175.328 -0.059 0.000 1.051 653 H CA 1.242 57.351 56.048 0.101 0.000 1.280 653 H CB -0.093 29.715 29.762 0.075 0.000 1.380 653 H HN 0.252 nan 8.280 nan 0.000 0.566 654 D N 0.726 120.746 120.400 -0.634 0.000 2.599 654 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 654 D C 0.149 176.167 176.300 -0.469 0.000 1.313 654 D CA -0.353 53.120 54.000 -0.878 0.000 0.815 654 D CB 0.433 40.965 40.800 -0.447 0.000 1.077 654 D HN 0.236 nan 8.370 nan 0.000 0.492 655 L N 1.284 122.270 121.223 -0.395 0.000 2.640 655 L HA -0.091 4.249 4.340 -0.000 0.000 0.280 655 L C 0.825 177.603 176.870 -0.153 0.000 1.229 655 L CA 0.681 55.191 54.840 -0.551 0.000 0.919 655 L CB 0.105 41.933 42.059 -0.385 0.000 1.168 655 L HN 0.098 nan 8.230 nan 0.000 0.496 656 D N 0.808 121.075 120.400 -0.222 0.000 2.907 656 D HA -0.249 4.391 4.640 -0.000 0.000 0.226 656 D C 0.372 176.811 176.300 0.232 0.000 1.141 656 D CA 0.622 54.645 54.000 0.038 0.000 0.779 656 D CB -0.852 39.990 40.800 0.070 0.000 1.095 656 D HN 0.534 nan 8.370 nan 0.000 0.430 657 H N 0.228 119.404 119.070 0.175 0.000 2.897 657 H HA 0.243 4.798 4.556 -0.000 0.000 0.347 657 H C 1.124 176.540 175.328 0.146 0.000 1.068 657 H CA 0.580 56.762 56.048 0.223 0.000 1.426 657 H CB 0.884 30.726 29.762 0.133 0.000 1.410 657 H HN 0.036 nan 8.280 nan 0.000 0.597 658 R N 1.657 122.363 120.500 0.343 0.000 2.472 658 R HA 0.167 4.507 4.340 -0.000 0.000 0.279 658 R C 1.099 177.570 176.300 0.285 0.000 0.953 658 R CA 0.526 56.769 56.100 0.238 0.000 1.088 658 R CB 0.149 30.503 30.300 0.090 0.000 1.197 658 R HN 0.989 nan 8.270 nan 0.000 0.536 659 G N -0.251 108.870 108.800 0.535 0.000 2.141 659 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 659 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 659 G C -0.305 174.771 174.900 0.294 0.000 0.982 659 G CA 0.217 45.503 45.100 0.310 0.000 0.662 659 G HN 0.121 nan 8.290 nan 0.000 0.527 660 V N 2.200 122.296 119.914 0.303 0.000 2.318 660 V HA 0.439 4.559 4.120 -0.000 0.000 0.271 660 V C 0.198 176.423 176.094 0.218 0.000 1.030 660 V CA -1.071 61.339 62.300 0.184 0.000 0.844 660 V CB 1.001 32.865 31.823 0.070 0.000 1.015 660 V HN 0.369 nan 8.190 nan 0.000 0.460 661 N N 3.634 122.488 118.700 0.256 0.000 2.518 661 N HA 0.485 5.225 4.740 -0.000 0.000 0.284 661 N C -0.397 175.225 175.510 0.187 0.000 1.230 661 N CA -0.750 52.467 53.050 0.279 0.000 0.941 661 N CB 1.562 40.319 38.487 0.449 0.000 1.219 661 N HN 0.488 nan 8.380 nan 0.000 0.560 662 N N -0.713 118.081 118.700 0.157 0.000 2.992 662 N HA 0.378 5.118 4.740 -0.000 0.000 0.338 662 N C 0.398 175.877 175.510 -0.052 0.000 1.376 662 N CA -0.304 52.784 53.050 0.062 0.000 0.778 662 N CB 1.126 39.653 38.487 0.067 0.000 1.232 662 N HN 0.316 nan 8.380 nan 0.000 0.581 663 S N -1.419 114.200 115.700 -0.135 0.000 3.039 663 S HA 0.328 4.798 4.470 -0.000 0.000 0.251 663 S C -0.729 173.323 174.600 -0.914 0.000 1.064 663 S CA 0.141 58.049 58.200 -0.486 0.000 0.822 663 S CB 0.695 63.751 63.200 -0.240 0.000 0.802 663 S HN 0.526 nan 8.310 nan 0.000 0.519 677 C N 5.156 124.278 119.300 -0.297 0.000 2.626 677 C HA 0.122 4.582 4.460 -0.000 0.000 0.266 677 C C 0.838 175.583 174.990 -0.409 0.000 1.317 677 C CA 0.982 59.853 59.018 -0.245 0.000 1.716 677 C CB -1.706 25.993 27.740 -0.069 0.000 1.819 677 C HN 0.951 nan 8.230 nan 0.000 0.578 678 H N -0.244 118.045 119.070 -1.302 0.000 2.903 678 H HA -0.172 4.384 4.556 -0.000 0.000 0.285 678 H C 0.942 176.111 175.328 -0.265 0.000 1.231 678 H CA 0.914 56.361 56.048 -1.001 0.000 1.135 678 H CB -1.844 27.658 29.762 -0.434 0.000 1.328 678 H HN 0.610 nan 8.280 nan 0.000 0.388 679 S N -0.884 114.739 115.700 -0.129 0.000 3.420 679 S HA -0.250 4.220 4.470 -0.000 0.000 0.367 679 S C 1.812 176.447 174.600 0.058 0.000 1.063 679 S CA 0.663 58.867 58.200 0.007 0.000 1.073 679 S CB -0.948 62.224 63.200 -0.048 0.000 0.905 679 S HN 0.458 nan 8.310 nan 0.000 0.485 680 I N -0.288 120.337 120.570 0.093 0.000 2.145 680 I HA -0.256 3.913 4.170 -0.000 0.000 0.244 680 I C 2.441 178.574 176.117 0.025 0.000 1.075 680 I CA 2.320 63.687 61.300 0.112 0.000 1.332 680 I CB -1.108 36.903 38.000 0.018 0.000 1.033 680 I HN 0.512 nan 8.210 nan 0.000 0.410 681 M N 1.370 120.928 119.600 -0.070 0.000 2.080 681 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 681 M C 2.128 178.186 176.300 -0.404 0.000 1.068 681 M CA 1.769 56.926 55.300 -0.238 0.000 1.109 681 M CB -0.568 31.927 32.600 -0.176 0.000 1.342 681 M HN 0.207 nan 8.290 nan 0.000 0.405 682 E N -1.171 118.956 120.200 -0.122 0.000 2.153 682 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 682 E C 2.103 178.705 176.600 0.002 0.000 0.988 682 E CA 1.345 57.761 56.400 0.027 0.000 0.811 682 E CB -1.034 28.677 29.700 0.018 0.000 0.746 682 E HN 0.654 nan 8.360 nan 0.000 0.466 683 H N 0.016 119.114 119.070 0.047 0.000 2.389 683 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 683 H C 2.166 177.570 175.328 0.126 0.000 1.081 683 H CA 1.602 57.713 56.048 0.105 0.000 1.345 683 H CB -0.240 29.563 29.762 0.068 0.000 1.393 683 H HN 0.336 nan 8.280 nan 0.000 0.520 684 H N 0.422 119.499 119.070 0.011 0.000 2.389 684 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 684 H C 2.063 177.385 175.328 -0.011 0.000 1.081 684 H CA 1.532 57.546 56.048 -0.057 0.000 1.345 684 H CB 0.015 29.662 29.762 -0.191 0.000 1.393 684 H HN 0.311 nan 8.280 nan 0.000 0.520 685 H N -1.128 117.967 119.070 0.042 0.000 2.387 685 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 685 H C 2.013 177.347 175.328 0.010 0.000 1.090 685 H CA 1.382 57.409 56.048 -0.034 0.000 1.332 685 H CB -0.802 28.988 29.762 0.046 0.000 1.386 685 H HN 0.427 nan 8.280 nan 0.000 0.516 686 F N 2.250 122.255 119.950 0.093 0.000 2.128 686 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 686 F C 1.829 177.649 175.800 0.034 0.000 1.100 686 F CA 1.047 59.093 58.000 0.077 0.000 1.260 686 F CB -0.047 39.010 39.000 0.095 0.000 1.009 686 F HN -0.045 nan 8.300 nan 0.000 0.476 687 D N 0.062 120.440 120.400 -0.037 0.000 2.133 687 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 687 D C 2.058 178.208 176.300 -0.251 0.000 0.997 687 D CA 1.426 55.336 54.000 -0.151 0.000 0.840 687 D CB -0.517 40.273 40.800 -0.018 0.000 0.947 687 D HN 0.332 nan 8.370 nan 0.000 0.452 688 Q N 0.242 119.875 119.800 -0.279 0.000 2.124 688 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 688 Q C 2.249 178.126 176.000 -0.205 0.000 0.977 688 Q CA 0.819 56.460 55.803 -0.271 0.000 0.850 688 Q CB -0.659 27.874 28.738 -0.341 0.000 0.901 688 Q HN 0.384 nan 8.270 nan 0.000 0.429 689 C N -0.925 118.251 119.300 -0.207 0.000 2.476 689 C HA -0.033 4.427 4.460 -0.000 0.000 0.278 689 C C 2.457 177.339 174.990 -0.180 0.000 1.274 689 C CA 0.687 59.626 59.018 -0.132 0.000 1.713 689 C CB -1.183 26.510 27.740 -0.078 0.000 2.039 689 C HN 0.626 nan 8.230 nan 0.000 0.484 690 L N 1.420 122.372 121.223 -0.452 0.000 2.012 690 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 690 L C 2.499 179.287 176.870 -0.136 0.000 1.073 690 L CA 2.789 57.407 54.840 -0.369 0.000 0.748 690 L CB -1.008 40.715 42.059 -0.558 0.000 0.891 690 L HN 0.533 nan 8.230 nan 0.000 0.431 691 M N -0.919 118.597 119.600 -0.140 0.000 2.073 691 M HA -0.277 4.203 4.480 -0.000 0.000 0.258 691 M C 2.213 178.496 176.300 -0.027 0.000 1.070 691 M CA 2.321 57.578 55.300 -0.072 0.000 1.103 691 M CB -0.274 32.273 32.600 -0.088 0.000 1.321 691 M HN 0.344 nan 8.290 nan 0.000 0.405 692 I N 0.221 120.776 120.570 -0.025 0.000 2.454 692 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 692 I C 2.079 178.298 176.117 0.170 0.000 1.156 692 I CA 0.995 62.313 61.300 0.031 0.000 1.433 692 I CB -0.414 37.565 38.000 -0.034 0.000 1.082 692 I HN 0.410 nan 8.210 nan 0.000 0.432 693 L N 0.435 121.762 121.223 0.174 0.000 2.395 693 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 693 L C 1.874 178.806 176.870 0.103 0.000 1.130 693 L CA 0.686 55.633 54.840 0.179 0.000 0.826 693 L CB -0.364 41.773 42.059 0.130 0.000 0.941 693 L HN 0.335 nan 8.230 nan 0.000 0.451 694 N N -0.731 118.009 118.700 0.067 0.000 2.409 694 N HA -0.017 4.723 4.740 -0.000 0.000 0.174 694 N C 0.787 176.310 175.510 0.021 0.000 1.037 694 N CA 0.387 53.458 53.050 0.035 0.000 0.898 694 N CB 0.019 38.518 38.487 0.020 0.000 1.010 694 N HN 0.185 nan 8.380 nan 0.000 0.445 695 S N 3.009 118.725 115.700 0.027 0.000 2.563 695 S HA 0.095 4.564 4.470 -0.000 0.000 0.294 695 S C -2.430 172.180 174.600 0.016 0.000 1.279 695 S CA -1.098 57.110 58.200 0.013 0.000 1.069 695 S CB 0.229 63.433 63.200 0.006 0.000 0.828 695 S HN 0.116 nan 8.310 nan 0.000 0.497 696 P HA 0.076 nan 4.420 nan 0.000 0.261 696 P C 1.150 178.453 177.300 0.004 0.000 1.173 696 P CA 1.422 64.522 63.100 -0.001 0.000 0.760 696 P CB -0.103 31.593 31.700 -0.007 0.000 0.783 697 G N 3.381 112.184 108.800 0.004 0.000 2.189 697 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 697 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 697 G C 0.825 175.740 174.900 0.025 0.000 0.975 697 G CA 0.127 45.230 45.100 0.006 0.000 0.644 697 G HN 0.636 nan 8.290 nan 0.000 0.537 698 N N -0.261 118.468 118.700 0.048 0.000 2.171 698 N HA 0.053 4.793 4.740 -0.000 0.000 0.212 698 N C 0.491 176.060 175.510 0.098 0.000 1.184 698 N CA -0.023 53.100 53.050 0.121 0.000 0.888 698 N CB 0.373 38.953 38.487 0.155 0.000 1.038 698 N HN 0.556 nan 8.380 nan 0.000 0.517 699 Q N 1.755 121.570 119.800 0.025 0.000 2.780 699 Q HA 0.128 4.468 4.340 -0.000 0.000 0.234 699 Q C 1.622 177.576 176.000 -0.076 0.000 1.355 699 Q CA -0.067 55.726 55.803 -0.017 0.000 0.919 699 Q CB -0.288 28.440 28.738 -0.016 0.000 1.645 699 Q HN 0.498 nan 8.270 nan 0.000 0.568 700 I N -2.273 118.185 120.570 -0.186 0.000 2.830 700 I HA -0.146 4.024 4.170 -0.000 0.000 0.263 700 I C 0.979 176.982 176.117 -0.191 0.000 1.230 700 I CA 0.868 62.011 61.300 -0.262 0.000 1.480 700 I CB -0.039 37.624 38.000 -0.562 0.000 1.095 700 I HN 0.419 nan 8.210 nan 0.000 0.455 701 L N 1.176 122.323 121.223 -0.127 0.000 2.612 701 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 701 L C 0.619 177.503 176.870 0.024 0.000 1.140 701 L CA -0.130 54.687 54.840 -0.039 0.000 0.896 701 L CB -0.295 41.820 42.059 0.093 0.000 1.065 701 L HN 0.160 nan 8.230 nan 0.000 0.447 702 S N 0.124 115.817 115.700 -0.011 0.000 2.531 702 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 702 S C 1.076 175.692 174.600 0.027 0.000 1.305 702 S CA 0.522 58.717 58.200 -0.008 0.000 1.058 702 S CB 1.268 64.455 63.200 -0.021 0.000 0.899 702 S HN 0.567 nan 8.310 nan 0.000 0.493 703 G N 2.146 110.972 108.800 0.044 0.000 2.255 703 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.196 703 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.196 703 G C -0.153 174.824 174.900 0.128 0.000 0.998 703 G CA -0.690 44.460 45.100 0.083 0.000 0.656 703 G HN 0.556 nan 8.290 nan 0.000 0.490 704 L N 2.703 123.997 121.223 0.119 0.000 2.312 704 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 704 L C 1.520 178.460 176.870 0.118 0.000 1.070 704 L CA -0.240 54.688 54.840 0.147 0.000 0.805 704 L CB 1.565 43.700 42.059 0.126 0.000 1.174 704 L HN 0.431 nan 8.230 nan 0.000 0.434 705 S N 2.461 118.231 115.700 0.117 0.000 2.598 705 S HA 0.157 4.627 4.470 -0.000 0.000 0.256 705 S C 1.258 175.920 174.600 0.103 0.000 1.350 705 S CA -0.463 57.789 58.200 0.087 0.000 0.984 705 S CB 0.604 63.852 63.200 0.080 0.000 0.930 705 S HN 0.511 nan 8.310 nan 0.000 0.577 706 I N 1.156 121.771 120.570 0.076 0.000 2.208 706 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 706 I C 2.736 178.934 176.117 0.135 0.000 1.097 706 I CA 2.091 63.445 61.300 0.089 0.000 1.363 706 I CB -0.796 37.235 38.000 0.052 0.000 1.051 706 I HN 0.919 nan 8.210 nan 0.000 0.413 707 E N 1.516 121.776 120.200 0.101 0.000 2.072 707 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 707 E C 1.863 178.519 176.600 0.094 0.000 0.982 707 E CA 1.178 57.632 56.400 0.090 0.000 0.803 707 E CB -0.441 29.299 29.700 0.067 0.000 0.755 707 E HN 0.456 nan 8.360 nan 0.000 0.453 708 E N -0.332 119.931 120.200 0.104 0.000 2.110 708 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 708 E C 1.790 178.432 176.600 0.069 0.000 0.988 708 E CA 1.255 57.710 56.400 0.091 0.000 0.804 708 E CB -0.296 29.477 29.700 0.122 0.000 0.745 708 E HN 0.401 nan 8.360 nan 0.000 0.458 709 Y N 1.910 122.214 120.300 0.006 0.000 2.163 709 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 709 Y C 2.338 178.247 175.900 0.014 0.000 1.136 709 Y CA 1.809 59.906 58.100 -0.006 0.000 1.147 709 Y CB 0.033 38.493 38.460 -0.001 0.000 0.987 709 Y HN -0.206 nan 8.280 nan 0.000 0.509 710 K N -0.762 119.713 120.400 0.125 0.000 2.097 710 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 710 K C 1.829 178.409 176.600 -0.033 0.000 1.049 710 K CA 1.894 58.214 56.287 0.055 0.000 0.933 710 K CB -0.217 32.349 32.500 0.111 0.000 0.717 710 K HN 0.347 nan 8.250 nan 0.000 0.442 711 T N 0.274 114.816 114.554 -0.020 0.000 2.668 711 T HA -0.097 4.252 4.350 -0.000 0.000 0.262 711 T C 1.767 176.429 174.700 -0.064 0.000 1.045 711 T CA 1.937 64.024 62.100 -0.023 0.000 1.152 711 T CB -0.488 68.384 68.868 0.006 0.000 0.864 711 T HN 0.342 nan 8.240 nan 0.000 0.419 712 T N 3.013 117.504 114.554 -0.104 0.000 2.737 712 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 712 T C 1.905 176.517 174.700 -0.146 0.000 1.040 712 T CA 0.685 62.705 62.100 -0.134 0.000 1.142 712 T CB -0.384 68.365 68.868 -0.198 0.000 0.861 712 T HN 0.060 nan 8.240 nan 0.000 0.456 713 L N 1.110 122.191 121.223 -0.235 0.000 2.046 713 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 713 L C 2.526 179.377 176.870 -0.032 0.000 1.077 713 L CA 1.817 56.563 54.840 -0.156 0.000 0.747 713 L CB -0.857 41.040 42.059 -0.271 0.000 0.896 713 L HN 0.316 nan 8.230 nan 0.000 0.432 714 K N 0.275 120.640 120.400 -0.059 0.000 2.002 714 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 714 K C 2.112 178.675 176.600 -0.061 0.000 1.048 714 K CA 1.555 57.806 56.287 -0.060 0.000 0.930 714 K CB -0.120 32.358 32.500 -0.038 0.000 0.714 714 K HN 0.245 nan 8.250 nan 0.000 0.438 715 I N 1.133 121.679 120.570 -0.040 0.000 2.208 715 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 715 I C 2.311 178.421 176.117 -0.011 0.000 1.097 715 I CA 1.231 62.515 61.300 -0.026 0.000 1.363 715 I CB -0.324 37.666 38.000 -0.017 0.000 1.051 715 I HN 0.215 nan 8.210 nan 0.000 0.413 716 I N 0.736 121.317 120.570 0.019 0.000 2.179 716 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 716 I C 2.693 178.874 176.117 0.106 0.000 1.088 716 I CA 1.444 62.805 61.300 0.102 0.000 1.357 716 I CB -0.417 37.690 38.000 0.179 0.000 1.051 716 I HN 0.186 nan 8.210 nan 0.000 0.409 717 K N 0.954 121.329 120.400 -0.041 0.000 2.020 717 K HA -0.266 4.053 4.320 -0.000 0.000 0.212 717 K C 2.194 178.654 176.600 -0.235 0.000 1.050 717 K CA 1.821 57.816 56.287 -0.486 0.000 0.929 717 K CB -0.082 31.943 32.500 -0.790 0.000 0.714 717 K HN 0.345 nan 8.250 nan 0.000 0.443 718 Q N -0.373 119.340 119.800 -0.144 0.000 2.084 718 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 718 Q C 2.208 178.176 176.000 -0.054 0.000 0.978 718 Q CA 1.472 57.220 55.803 -0.092 0.000 0.844 718 Q CB -0.213 28.482 28.738 -0.071 0.000 0.898 718 Q HN 0.442 nan 8.270 nan 0.000 0.426 719 A N 1.152 123.955 122.820 -0.028 0.000 1.877 719 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 719 A C 2.077 179.674 177.584 0.023 0.000 1.186 719 A CA 1.172 53.200 52.037 -0.015 0.000 0.620 719 A CB -0.645 18.356 19.000 0.001 0.000 0.822 719 A HN 0.283 nan 8.150 nan 0.000 0.443 720 I N -0.299 120.319 120.570 0.080 0.000 2.142 720 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 720 I C 2.364 178.546 176.117 0.108 0.000 1.078 720 I CA 1.246 62.640 61.300 0.157 0.000 1.343 720 I CB -0.406 37.751 38.000 0.261 0.000 1.046 720 I HN 0.290 nan 8.210 nan 0.000 0.405 721 L N 0.634 121.868 121.223 0.018 0.000 2.127 721 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 721 L C 2.818 179.694 176.870 0.010 0.000 1.089 721 L CA 1.150 55.970 54.840 -0.034 0.000 0.757 721 L CB -0.799 41.183 42.059 -0.129 0.000 0.899 721 L HN 0.263 nan 8.230 nan 0.000 0.434 722 A N 0.276 123.096 122.820 0.000 0.000 2.024 722 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 722 A C 2.314 179.915 177.584 0.028 0.000 1.164 722 A CA 2.066 54.099 52.037 -0.006 0.000 0.643 722 A CB -0.937 18.033 19.000 -0.049 0.000 0.806 722 A HN 0.542 nan 8.150 nan 0.000 0.451 723 T N -1.908 112.681 114.554 0.059 0.000 3.155 723 T HA -0.032 4.317 4.350 -0.000 0.000 0.264 723 T C 0.405 175.194 174.700 0.148 0.000 1.160 723 T CA 0.618 62.778 62.100 0.099 0.000 1.075 723 T CB -0.581 68.403 68.868 0.192 0.000 0.921 723 T HN 0.368 nan 8.240 nan 0.000 0.533 724 D N 0.698 121.178 120.400 0.133 0.000 2.325 724 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 724 D C 0.978 177.382 176.300 0.173 0.000 1.196 724 D CA -0.796 53.297 54.000 0.156 0.000 0.866 724 D CB 0.799 41.686 40.800 0.146 0.000 1.101 724 D HN -0.013 nan 8.370 nan 0.000 0.476 725 L N 4.550 125.891 121.223 0.197 0.000 2.187 725 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 725 L C 2.210 179.232 176.870 0.253 0.000 1.100 725 L CA 1.805 56.792 54.840 0.245 0.000 0.765 725 L CB -0.723 41.485 42.059 0.248 0.000 0.904 725 L HN 0.637 nan 8.230 nan 0.000 0.437 726 A N -0.892 122.060 122.820 0.219 0.000 1.902 726 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 726 A C 2.253 179.882 177.584 0.076 0.000 1.181 726 A CA 1.813 53.968 52.037 0.197 0.000 0.623 726 A CB -0.706 18.490 19.000 0.326 0.000 0.818 726 A HN 0.426 nan 8.150 nan 0.000 0.443 727 L N -1.997 119.272 121.223 0.078 0.000 2.093 727 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 727 L C 2.603 179.460 176.870 -0.022 0.000 1.085 727 L CA 1.638 56.458 54.840 -0.033 0.000 0.755 727 L CB -0.688 41.375 42.059 0.007 0.000 0.904 727 L HN 0.627 nan 8.230 nan 0.000 0.435 728 Y N 1.102 121.369 120.300 -0.054 0.000 2.097 728 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 728 Y C 2.355 178.201 175.900 -0.089 0.000 1.152 728 Y CA 1.535 59.583 58.100 -0.087 0.000 1.136 728 Y CB -0.381 38.049 38.460 -0.050 0.000 0.975 728 Y HN -0.044 nan 8.280 nan 0.000 0.498 729 I N 0.982 121.407 120.570 -0.242 0.000 2.248 729 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 729 I C 2.403 178.356 176.117 -0.272 0.000 1.107 729 I CA 1.665 62.785 61.300 -0.300 0.000 1.373 729 I CB -0.535 37.444 38.000 -0.034 0.000 1.055 729 I HN 0.214 nan 8.210 nan 0.000 0.418 730 K N -0.195 120.077 120.400 -0.212 0.000 2.057 730 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 730 K C 2.218 178.694 176.600 -0.207 0.000 1.050 730 K CA 1.246 57.413 56.287 -0.199 0.000 0.935 730 K CB -0.097 32.267 32.500 -0.227 0.000 0.715 730 K HN 0.261 nan 8.250 nan 0.000 0.439 731 R N 0.488 120.846 120.500 -0.238 0.000 2.173 731 R HA 0.003 4.343 4.340 -0.000 0.000 0.208 731 R C 2.222 178.344 176.300 -0.297 0.000 1.035 731 R CA 0.562 56.534 56.100 -0.214 0.000 1.004 731 R CB -0.026 30.167 30.300 -0.179 0.000 0.917 731 R HN 0.206 nan 8.270 nan 0.000 0.462 732 R N 0.490 120.674 120.500 -0.526 0.000 2.091 732 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 732 R C 2.128 177.996 176.300 -0.720 0.000 1.136 732 R CA 1.710 57.308 56.100 -0.836 0.000 0.959 732 R CB -1.197 28.343 30.300 -1.267 0.000 0.856 732 R HN 0.172 nan 8.270 nan 0.000 0.437 733 G N 1.432 110.008 108.800 -0.373 0.000 2.599 733 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.219 733 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.219 733 G C 1.374 176.231 174.900 -0.070 0.000 1.193 733 G CA 1.264 46.288 45.100 -0.126 0.000 0.778 733 G HN 0.635 nan 8.290 nan 0.000 0.589 734 E N -0.595 119.570 120.200 -0.058 0.000 2.058 734 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 734 E C 2.180 178.818 176.600 0.064 0.000 0.997 734 E CA 1.074 57.488 56.400 0.025 0.000 0.801 734 E CB -0.304 29.438 29.700 0.069 0.000 0.746 734 E HN 0.388 nan 8.360 nan 0.000 0.450 735 F N 0.800 120.656 119.950 -0.157 0.000 2.069 735 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 735 F C 1.825 177.597 175.800 -0.047 0.000 1.113 735 F CA 1.550 59.465 58.000 -0.141 0.000 1.214 735 F CB -0.525 38.295 39.000 -0.300 0.000 0.978 735 F HN 0.039 nan 8.300 nan 0.000 0.474 736 F N 0.911 120.790 119.950 -0.119 0.000 2.171 736 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 736 F C 2.542 178.216 175.800 -0.210 0.000 1.090 736 F CA 1.229 59.091 58.000 -0.230 0.000 1.293 736 F CB -1.387 37.566 39.000 -0.079 0.000 1.013 736 F HN 0.045 nan 8.300 nan 0.000 0.486 737 E N 0.356 120.592 120.200 0.061 0.000 2.106 737 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 737 E C 2.484 179.071 176.600 -0.022 0.000 0.984 737 E CA 0.751 57.160 56.400 0.015 0.000 0.806 737 E CB -0.506 29.210 29.700 0.027 0.000 0.750 737 E HN 0.381 nan 8.360 nan 0.000 0.458 738 L N 0.482 121.691 121.223 -0.022 0.000 2.141 738 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 738 L C 2.270 179.112 176.870 -0.047 0.000 1.094 738 L CA 0.517 55.372 54.840 0.024 0.000 0.763 738 L CB -0.262 41.898 42.059 0.169 0.000 0.908 738 L HN 0.124 nan 8.230 nan 0.000 0.437 739 I N -0.401 120.033 120.570 -0.227 0.000 2.500 739 I HA -0.155 4.015 4.170 -0.000 0.000 0.252 739 I C 2.624 178.579 176.117 -0.270 0.000 1.142 739 I CA 0.969 62.082 61.300 -0.312 0.000 1.451 739 I CB -0.920 36.779 38.000 -0.503 0.000 1.093 739 I HN 0.230 nan 8.210 nan 0.000 0.430 740 R N 2.072 122.453 120.500 -0.199 0.000 2.090 740 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 740 R C 1.731 177.965 176.300 -0.110 0.000 1.110 740 R CA 1.385 57.384 56.100 -0.168 0.000 0.973 740 R CB -0.241 29.995 30.300 -0.106 0.000 0.869 740 R HN 0.197 nan 8.270 nan 0.000 0.440 741 K N 0.335 120.693 120.400 -0.070 0.000 2.522 741 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 741 K C -0.198 176.385 176.600 -0.030 0.000 1.026 741 K CA 0.294 56.558 56.287 -0.039 0.000 1.119 741 K CB 0.013 32.503 32.500 -0.017 0.000 0.856 741 K HN 0.163 nan 8.250 nan 0.000 0.513 742 N N 2.213 120.885 118.700 -0.047 0.000 2.716 742 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 742 N C -0.368 175.153 175.510 0.018 0.000 1.033 742 N CA 1.145 54.184 53.050 -0.019 0.000 0.727 742 N CB -0.842 37.634 38.487 -0.020 0.000 0.950 742 N HN 0.533 nan 8.380 nan 0.000 0.541 743 Q N -1.732 118.092 119.800 0.040 0.000 2.115 743 Q HA 0.192 4.532 4.340 -0.000 0.000 0.249 743 Q C -0.390 175.664 176.000 0.090 0.000 0.830 743 Q CA -0.632 55.198 55.803 0.046 0.000 1.104 743 Q CB 0.213 28.966 28.738 0.025 0.000 1.207 743 Q HN 0.323 nan 8.270 nan 0.000 0.464 744 F N 2.825 122.751 119.950 -0.040 0.000 2.495 744 F HA 0.377 4.904 4.527 -0.000 0.000 0.365 744 F C -0.497 175.295 175.800 -0.014 0.000 1.090 744 F CA -0.422 57.563 58.000 -0.025 0.000 1.235 744 F CB 0.841 39.811 39.000 -0.050 0.000 1.119 744 F HN 0.165 nan 8.300 nan 0.000 0.562 745 N N 6.137 124.437 118.700 -0.666 0.000 2.549 745 N HA 0.241 4.981 4.740 -0.000 0.000 0.281 745 N C 0.033 175.150 175.510 -0.655 0.000 1.084 745 N CA -0.501 52.236 53.050 -0.523 0.000 0.862 745 N CB 0.883 39.230 38.487 -0.232 0.000 1.333 745 N HN 0.736 nan 8.380 nan 0.000 0.523 746 L N 1.477 122.311 121.223 -0.647 0.000 2.275 746 L HA 0.026 4.366 4.340 -0.000 0.000 0.215 746 L C 1.259 177.998 176.870 -0.218 0.000 1.119 746 L CA 0.742 55.317 54.840 -0.443 0.000 0.790 746 L CB 0.003 41.854 42.059 -0.345 0.000 0.919 746 L HN 0.591 nan 8.230 nan 0.000 0.443 747 E N -0.083 120.008 120.200 -0.182 0.000 2.463 747 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 747 E C 0.509 177.063 176.600 -0.078 0.000 1.045 747 E CA 0.339 56.678 56.400 -0.101 0.000 0.872 747 E CB -0.153 29.497 29.700 -0.084 0.000 0.797 747 E HN 0.225 nan 8.360 nan 0.000 0.538 748 D N -0.751 119.588 120.400 -0.102 0.000 2.280 748 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 748 D C -1.861 174.438 176.300 -0.001 0.000 1.129 748 D CA -2.199 51.774 54.000 -0.045 0.000 0.848 748 D CB 1.512 42.285 40.800 -0.044 0.000 1.107 748 D HN -0.145 nan 8.370 nan 0.000 0.471 749 P HA -0.217 nan 4.420 nan 0.000 0.217 749 P C 1.350 178.697 177.300 0.079 0.000 1.162 749 P CA 1.279 64.408 63.100 0.048 0.000 0.901 749 P CB -0.005 31.727 31.700 0.052 0.000 0.793 750 H N -0.139 118.940 119.070 0.016 0.000 2.357 750 H HA -0.072 4.483 4.556 -0.000 0.000 0.301 750 H C 1.763 177.132 175.328 0.068 0.000 1.082 750 H CA 1.531 57.599 56.048 0.034 0.000 1.342 750 H CB -0.166 29.611 29.762 0.026 0.000 1.389 750 H HN 0.198 nan 8.280 nan 0.000 0.511 751 Q N 0.168 120.048 119.800 0.134 0.000 2.364 751 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 751 Q C 2.174 178.261 176.000 0.145 0.000 0.970 751 Q CA 1.054 56.941 55.803 0.141 0.000 0.888 751 Q CB 0.225 28.973 28.738 0.016 0.000 0.951 751 Q HN 0.252 nan 8.270 nan 0.000 0.469 752 K N 1.432 121.874 120.400 0.071 0.000 2.044 752 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 752 K C 1.600 178.277 176.600 0.130 0.000 1.049 752 K CA 1.154 57.516 56.287 0.125 0.000 0.945 752 K CB 0.166 32.704 32.500 0.064 0.000 0.724 752 K HN 0.084 nan 8.250 nan 0.000 0.440 753 E N 0.177 120.386 120.200 0.016 0.000 2.160 753 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 753 E C 1.819 178.369 176.600 -0.083 0.000 0.991 753 E CA 1.094 57.466 56.400 -0.046 0.000 0.810 753 E CB -0.122 29.515 29.700 -0.105 0.000 0.742 753 E HN 0.195 nan 8.360 nan 0.000 0.466 754 L N 0.264 121.431 121.223 -0.094 0.000 2.072 754 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 754 L C 2.016 178.843 176.870 -0.072 0.000 1.079 754 L CA 1.361 56.143 54.840 -0.098 0.000 0.752 754 L CB -0.497 41.552 42.059 -0.017 0.000 0.906 754 L HN 0.028 nan 8.230 nan 0.000 0.436 755 F N -0.151 119.794 119.950 -0.008 0.000 2.075 755 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 755 F C 2.112 177.854 175.800 -0.096 0.000 1.113 755 F CA 1.736 59.730 58.000 -0.010 0.000 1.218 755 F CB -0.454 38.717 39.000 0.285 0.000 0.984 755 F HN 0.018 nan 8.300 nan 0.000 0.472 756 L N -0.086 121.070 121.223 -0.111 0.000 2.127 756 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 756 L C 2.724 179.437 176.870 -0.261 0.000 1.089 756 L CA 1.144 55.861 54.840 -0.206 0.000 0.757 756 L CB -1.248 40.787 42.059 -0.040 0.000 0.899 756 L HN 0.296 nan 8.230 nan 0.000 0.434 757 A N -0.609 122.073 122.820 -0.230 0.000 1.855 757 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 757 A C 2.204 179.618 177.584 -0.283 0.000 1.191 757 A CA 1.613 53.524 52.037 -0.210 0.000 0.613 757 A CB -0.459 18.437 19.000 -0.173 0.000 0.829 757 A HN 0.249 nan 8.150 nan 0.000 0.442 758 M N -0.775 118.568 119.600 -0.429 0.000 2.108 758 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 758 M C 1.927 177.945 176.300 -0.470 0.000 1.066 758 M CA 1.260 56.250 55.300 -0.516 0.000 1.107 758 M CB -0.797 31.207 32.600 -0.993 0.000 1.356 758 M HN 0.431 nan 8.290 nan 0.000 0.406 759 L N -0.807 120.064 121.223 -0.588 0.000 2.093 759 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 759 L C 2.202 178.896 176.870 -0.293 0.000 1.085 759 L CA 1.784 56.331 54.840 -0.488 0.000 0.755 759 L CB -0.794 40.861 42.059 -0.674 0.000 0.904 759 L HN 0.320 nan 8.230 nan 0.000 0.435 760 M N -0.786 118.652 119.600 -0.270 0.000 2.117 760 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 760 M C 2.109 178.289 176.300 -0.201 0.000 1.065 760 M CA 2.305 57.483 55.300 -0.203 0.000 1.114 760 M CB -0.806 31.697 32.600 -0.162 0.000 1.361 760 M HN 0.290 nan 8.290 nan 0.000 0.408 761 T N 0.207 114.632 114.554 -0.215 0.000 2.821 761 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 761 T C 1.798 176.360 174.700 -0.229 0.000 1.046 761 T CA 1.409 63.369 62.100 -0.233 0.000 1.139 761 T CB -0.608 68.053 68.868 -0.345 0.000 0.871 761 T HN 0.522 nan 8.240 nan 0.000 0.454 762 A N 0.583 123.258 122.820 -0.242 0.000 1.902 762 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 762 A C 2.662 180.293 177.584 0.078 0.000 1.181 762 A CA 1.522 53.473 52.037 -0.143 0.000 0.623 762 A CB -1.241 17.695 19.000 -0.107 0.000 0.818 762 A HN 0.638 nan 8.150 nan 0.000 0.443 763 C N -1.000 118.290 119.300 -0.016 0.000 2.466 763 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 763 C C 2.444 177.415 174.990 -0.032 0.000 1.288 763 C CA 0.956 59.965 59.018 -0.014 0.000 1.722 763 C CB -1.076 26.612 27.740 -0.087 0.000 2.017 763 C HN 0.722 nan 8.230 nan 0.000 0.488 764 D N 0.816 121.163 120.400 -0.088 0.000 2.158 764 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 764 D C 1.312 177.742 176.300 0.218 0.000 0.995 764 D CA 1.287 55.271 54.000 -0.027 0.000 0.846 764 D CB -0.073 40.699 40.800 -0.046 0.000 0.941 764 D HN 0.261 nan 8.370 nan 0.000 0.456 765 L N 0.352 121.688 121.223 0.187 0.000 2.700 765 L HA 0.178 4.518 4.340 -0.000 0.000 0.234 765 L C 2.097 179.139 176.870 0.286 0.000 1.156 765 L CA 0.244 55.253 54.840 0.282 0.000 0.946 765 L CB -0.387 41.822 42.059 0.249 0.000 1.216 765 L HN 0.003 nan 8.230 nan 0.000 0.493 766 S N 0.003 115.835 115.700 0.220 0.000 2.428 766 S HA -0.331 4.139 4.470 -0.000 0.000 0.240 766 S C 2.173 176.837 174.600 0.106 0.000 1.036 766 S CA 1.286 59.569 58.200 0.140 0.000 1.009 766 S CB -0.451 62.810 63.200 0.102 0.000 0.803 766 S HN 0.399 nan 8.310 nan 0.000 0.486 767 A N 1.184 124.101 122.820 0.162 0.000 2.019 767 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 767 A C 2.074 179.729 177.584 0.118 0.000 1.164 767 A CA 1.396 53.512 52.037 0.132 0.000 0.644 767 A CB -0.730 18.364 19.000 0.158 0.000 0.805 767 A HN 0.590 nan 8.150 nan 0.000 0.449 768 I N 0.346 121.016 120.570 0.166 0.000 3.001 768 I HA -0.103 4.067 4.170 -0.000 0.000 0.268 768 I C 2.108 178.278 176.117 0.089 0.000 1.267 768 I CA 1.932 63.355 61.300 0.205 0.000 1.472 768 I CB -0.052 38.140 38.000 0.319 0.000 1.089 768 I HN 0.447 nan 8.210 nan 0.000 0.468 769 T N -3.705 110.824 114.554 -0.043 0.000 3.023 769 T HA 0.212 4.562 4.350 -0.000 0.000 0.253 769 T C 0.970 175.622 174.700 -0.080 0.000 1.038 769 T CA -0.367 61.625 62.100 -0.180 0.000 0.962 769 T CB 0.037 68.625 68.868 -0.466 0.000 1.018 769 T HN -0.065 nan 8.240 nan 0.000 0.521 770 K N 2.465 122.864 120.400 -0.002 0.000 2.149 770 K HA 0.419 4.739 4.320 -0.000 0.000 0.245 770 K C -2.734 173.889 176.600 0.039 0.000 1.024 770 K CA -1.982 54.319 56.287 0.023 0.000 0.899 770 K CB -0.017 32.501 32.500 0.029 0.000 1.038 770 K HN 0.062 nan 8.250 nan 0.000 0.496 771 P HA -0.105 nan 4.420 nan 0.000 0.265 771 P C 0.279 177.632 177.300 0.089 0.000 1.193 771 P CA 0.083 63.220 63.100 0.062 0.000 0.765 771 P CB 0.393 32.115 31.700 0.037 0.000 0.823 772 W N 5.468 126.701 121.300 -0.111 0.000 2.269 772 W HA -0.262 4.398 4.660 -0.000 0.000 0.336 772 W C -1.210 175.214 176.519 -0.159 0.000 1.333 772 W CA 1.876 59.125 57.345 -0.160 0.000 1.299 772 W CB -1.902 27.454 29.460 -0.173 0.000 1.126 772 W HN 0.466 nan 8.180 nan 0.000 0.474 773 P HA -0.255 nan 4.420 nan 0.000 0.215 773 P C 1.548 178.626 177.300 -0.370 0.000 1.163 773 P CA 2.764 65.672 63.100 -0.321 0.000 0.894 773 P CB -0.389 31.218 31.700 -0.156 0.000 0.791 774 I N -1.228 119.196 120.570 -0.244 0.000 2.142 774 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 774 I C 2.678 178.661 176.117 -0.222 0.000 1.078 774 I CA 1.550 62.720 61.300 -0.217 0.000 1.343 774 I CB -0.798 37.134 38.000 -0.113 0.000 1.046 774 I HN -0.046 nan 8.210 nan 0.000 0.405 775 Q N 1.157 120.839 119.800 -0.196 0.000 2.030 775 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 775 Q C 2.155 177.988 176.000 -0.278 0.000 0.986 775 Q CA 1.946 57.662 55.803 -0.146 0.000 0.843 775 Q CB -0.444 28.286 28.738 -0.013 0.000 0.904 775 Q HN 0.466 nan 8.270 nan 0.000 0.420 776 Q N -0.567 118.838 119.800 -0.658 0.000 2.096 776 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 776 Q C 2.248 178.028 176.000 -0.366 0.000 0.982 776 Q CA 1.405 56.800 55.803 -0.680 0.000 0.850 776 Q CB -0.186 27.880 28.738 -1.120 0.000 0.901 776 Q HN 0.318 nan 8.270 nan 0.000 0.422 777 R N 0.647 120.919 120.500 -0.381 0.000 2.096 777 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 777 R C 1.966 178.128 176.300 -0.231 0.000 1.127 777 R CA 1.152 57.056 56.100 -0.327 0.000 0.968 777 R CB -0.208 29.823 30.300 -0.449 0.000 0.861 777 R HN 0.317 nan 8.270 nan 0.000 0.440 778 I N 0.063 120.517 120.570 -0.193 0.000 2.716 778 I HA -0.092 4.078 4.170 -0.000 0.000 0.259 778 I C 2.394 178.370 176.117 -0.235 0.000 1.172 778 I CA 0.713 61.922 61.300 -0.151 0.000 1.478 778 I CB -0.265 37.691 38.000 -0.074 0.000 1.104 778 I HN 0.091 nan 8.210 nan 0.000 0.439 779 A N 0.612 123.328 122.820 -0.173 0.000 2.019 779 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 779 A C 2.177 179.631 177.584 -0.217 0.000 1.164 779 A CA 1.428 53.359 52.037 -0.177 0.000 0.644 779 A CB -0.429 18.620 19.000 0.081 0.000 0.805 779 A HN 0.422 nan 8.150 nan 0.000 0.449 780 E N -0.365 119.736 120.200 -0.164 0.000 2.208 780 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 780 E C 1.831 178.317 176.600 -0.189 0.000 0.988 780 E CA 0.682 56.995 56.400 -0.145 0.000 0.828 780 E CB -0.186 29.457 29.700 -0.096 0.000 0.763 780 E HN 0.655 nan 8.360 nan 0.000 0.478 781 L N 0.393 121.493 121.223 -0.206 0.000 2.027 781 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 781 L C 2.471 179.137 176.870 -0.340 0.000 1.074 781 L CA 0.704 55.433 54.840 -0.186 0.000 0.745 781 L CB -0.417 41.590 42.059 -0.086 0.000 0.898 781 L HN 0.005 nan 8.230 nan 0.000 0.433 782 V N 0.198 119.768 119.914 -0.572 0.000 2.261 782 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 782 V C 2.790 178.452 176.094 -0.721 0.000 1.047 782 V CA 1.927 63.708 62.300 -0.865 0.000 1.015 782 V CB -1.048 30.178 31.823 -0.994 0.000 0.642 782 V HN 0.485 nan 8.190 nan 0.000 0.446 783 A N -0.396 122.105 122.820 -0.531 0.000 1.908 783 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 783 A C 2.398 179.529 177.584 -0.754 0.000 1.181 783 A CA 2.675 54.321 52.037 -0.653 0.000 0.627 783 A CB -1.111 17.573 19.000 -0.526 0.000 0.818 783 A HN 0.506 nan 8.150 nan 0.000 0.445 784 T N -0.579 113.740 114.554 -0.392 0.000 2.720 784 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 784 T C 1.863 176.472 174.700 -0.151 0.000 1.037 784 T CA 1.571 63.568 62.100 -0.171 0.000 1.144 784 T CB -0.238 68.579 68.868 -0.085 0.000 0.864 784 T HN 0.620 nan 8.240 nan 0.000 0.444 785 E N -0.257 119.789 120.200 -0.256 0.000 2.058 785 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 785 E C 1.988 178.527 176.600 -0.103 0.000 0.997 785 E CA 1.073 57.350 56.400 -0.206 0.000 0.801 785 E CB -0.148 29.345 29.700 -0.345 0.000 0.746 785 E HN 0.405 nan 8.360 nan 0.000 0.450 786 F N 0.143 119.977 119.950 -0.194 0.000 2.069 786 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 786 F C 2.214 178.032 175.800 0.029 0.000 1.113 786 F CA 1.016 58.931 58.000 -0.142 0.000 1.214 786 F CB -0.914 37.910 39.000 -0.293 0.000 0.978 786 F HN 0.080 nan 8.300 nan 0.000 0.474 787 F N 0.472 120.525 119.950 0.171 0.000 2.171 787 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 787 F C 2.247 178.087 175.800 0.066 0.000 1.090 787 F CA 1.024 59.075 58.000 0.085 0.000 1.293 787 F CB -1.539 37.491 39.000 0.050 0.000 1.013 787 F HN -0.005 nan 8.300 nan 0.000 0.486 788 D N -0.414 120.132 120.400 0.243 0.000 2.144 788 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 788 D C 2.286 178.666 176.300 0.134 0.000 0.984 788 D CA 1.019 55.108 54.000 0.148 0.000 0.834 788 D CB -0.344 40.512 40.800 0.093 0.000 0.955 788 D HN 0.319 nan 8.370 nan 0.000 0.465 789 Q N -0.154 119.740 119.800 0.156 0.000 2.079 789 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 789 Q C 2.129 178.208 176.000 0.131 0.000 0.974 789 Q CA 1.538 57.429 55.803 0.146 0.000 0.840 789 Q CB -0.244 28.607 28.738 0.188 0.000 0.898 789 Q HN 0.321 nan 8.270 nan 0.000 0.430 790 G N 0.585 109.478 108.800 0.156 0.000 2.422 790 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 790 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 790 G C 0.942 175.891 174.900 0.081 0.000 1.146 790 G CA 1.038 46.208 45.100 0.116 0.000 0.769 790 G HN 0.361 nan 8.290 nan 0.000 0.547 791 D N 0.113 120.566 120.400 0.087 0.000 2.084 791 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 791 D C 2.399 178.730 176.300 0.052 0.000 0.985 791 D CA 0.634 54.669 54.000 0.059 0.000 0.826 791 D CB -0.286 40.550 40.800 0.060 0.000 0.978 791 D HN 0.255 nan 8.370 nan 0.000 0.456 792 R N 0.903 121.440 120.500 0.062 0.000 2.105 792 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 792 R C 1.971 178.298 176.300 0.045 0.000 1.135 792 R CA 1.247 57.378 56.100 0.052 0.000 0.967 792 R CB 0.064 30.399 30.300 0.059 0.000 0.861 792 R HN 0.208 nan 8.270 nan 0.000 0.442 793 E N -0.396 119.835 120.200 0.052 0.000 2.150 793 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 793 E C 2.010 178.630 176.600 0.033 0.000 0.985 793 E CA 0.643 57.069 56.400 0.043 0.000 0.814 793 E CB 0.001 29.731 29.700 0.050 0.000 0.752 793 E HN 0.238 nan 8.360 nan 0.000 0.466 794 R N 0.871 121.391 120.500 0.032 0.000 2.235 794 R HA -0.108 4.232 4.340 -0.000 0.000 0.213 794 R C 1.881 178.192 176.300 0.019 0.000 1.059 794 R CA 0.912 57.026 56.100 0.023 0.000 0.997 794 R CB 0.210 30.522 30.300 0.020 0.000 0.884 794 R HN -0.127 nan 8.270 nan 0.000 0.462 795 K N 0.934 121.348 120.400 0.023 0.000 2.017 795 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 795 K C 1.653 178.263 176.600 0.017 0.000 1.035 795 K CA 1.658 57.957 56.287 0.019 0.000 0.947 795 K CB -0.043 32.471 32.500 0.022 0.000 0.749 795 K HN 0.109 nan 8.250 nan 0.000 0.443 796 E N -0.271 119.940 120.200 0.019 0.000 2.085 796 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 796 E C 0.008 176.616 176.600 0.014 0.000 0.994 796 E CA 0.757 57.166 56.400 0.016 0.000 0.801 796 E CB -0.041 29.670 29.700 0.018 0.000 0.743 796 E HN 0.025 nan 8.360 nan 0.000 0.453 797 L N -0.156 121.077 121.223 0.016 0.000 2.298 797 L HA 0.247 4.587 4.340 -0.000 0.000 0.268 797 L C 0.004 176.883 176.870 0.014 0.000 1.010 797 L CA -0.269 54.580 54.840 0.014 0.000 0.812 797 L CB 0.973 43.041 42.059 0.016 0.000 1.331 797 L HN -0.140 nan 8.230 nan 0.000 0.450 798 N N 0.603 119.311 118.700 0.012 0.000 2.908 798 N HA 0.389 5.129 4.740 -0.000 0.000 0.316 798 N C -1.193 174.324 175.510 0.012 0.000 1.619 798 N CA -0.175 52.882 53.050 0.011 0.000 1.045 798 N CB 0.376 38.868 38.487 0.009 0.000 1.357 798 N HN 0.236 nan 8.380 nan 0.000 0.501 799 I N 0.942 121.521 120.570 0.015 0.000 2.406 799 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 799 I C 0.158 176.284 176.117 0.016 0.000 0.999 799 I CA -0.755 60.554 61.300 0.016 0.000 1.124 799 I CB 1.427 39.439 38.000 0.019 0.000 1.289 799 I HN 0.012 nan 8.210 nan 0.000 0.441 800 E N 6.680 126.887 120.200 0.013 0.000 2.344 800 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 800 E C -2.161 174.447 176.600 0.014 0.000 1.021 800 E CA -1.545 54.861 56.400 0.011 0.000 0.887 800 E CB 0.285 29.988 29.700 0.006 0.000 0.997 800 E HN 0.271 nan 8.360 nan 0.000 0.429 801 P HA 0.001 nan 4.420 nan 0.000 0.269 801 P C -0.370 176.938 177.300 0.013 0.000 1.209 801 P CA -0.008 63.106 63.100 0.023 0.000 0.776 801 P CB 0.363 32.083 31.700 0.034 0.000 0.876 802 T N -1.529 113.030 114.554 0.008 0.000 2.913 802 T HA 0.098 4.448 4.350 -0.000 0.000 0.297 802 T C 0.757 175.455 174.700 -0.003 0.000 1.029 802 T CA -0.558 61.540 62.100 -0.003 0.000 1.104 802 T CB 0.395 69.252 68.868 -0.020 0.000 0.964 802 T HN 0.228 nan 8.240 nan 0.000 0.532 803 D N 0.623 121.021 120.400 -0.003 0.000 2.191 803 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 803 D C 1.867 178.183 176.300 0.027 0.000 1.003 803 D CA 1.080 55.082 54.000 0.004 0.000 0.867 803 D CB -0.386 40.415 40.800 0.002 0.000 0.926 803 D HN 0.531 nan 8.370 nan 0.000 0.450 804 L N -0.671 120.532 121.223 -0.034 0.000 2.131 804 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 804 L C 1.762 178.589 176.870 -0.071 0.000 1.092 804 L CA 1.662 56.424 54.840 -0.130 0.000 0.759 804 L CB -0.242 41.631 42.059 -0.310 0.000 0.903 804 L HN 0.014 nan 8.230 nan 0.000 0.435 805 M N -0.308 119.308 119.600 0.027 0.000 2.313 805 M HA 0.176 4.656 4.480 -0.000 0.000 0.273 805 M C -0.197 176.298 176.300 0.326 0.000 1.049 805 M CA -0.163 55.250 55.300 0.188 0.000 1.004 805 M CB 0.017 32.664 32.600 0.077 0.000 1.461 805 M HN 0.404 nan 8.290 nan 0.000 0.514 806 N N 0.929 119.723 118.700 0.157 0.000 2.456 806 N HA 0.156 4.896 4.740 -0.000 0.000 0.288 806 N C 0.347 175.585 175.510 -0.452 0.000 1.059 806 N CA -0.211 52.821 53.050 -0.031 0.000 0.946 806 N CB 1.353 39.807 38.487 -0.055 0.000 1.150 806 N HN 0.081 nan 8.380 nan 0.000 0.479 807 R N 1.694 121.809 120.500 -0.640 0.000 2.113 807 R HA -0.176 4.163 4.340 -0.000 0.000 0.244 807 R C 0.135 175.949 176.300 -0.810 0.000 1.142 807 R CA 1.498 56.910 56.100 -1.147 0.000 0.953 807 R CB -0.059 29.967 30.300 -0.456 0.000 0.860 807 R HN 0.766 nan 8.270 nan 0.000 0.438 808 E N 0.316 120.275 120.200 -0.402 0.000 2.470 808 E HA -0.061 4.289 4.350 -0.000 0.000 0.258 808 E C -0.209 176.245 176.600 -0.244 0.000 1.295 808 E CA 0.302 56.555 56.400 -0.246 0.000 1.032 808 E CB 0.268 29.883 29.700 -0.143 0.000 0.980 808 E HN 0.123 nan 8.360 nan 0.000 0.500 809 K N -0.225 120.097 120.400 -0.129 0.000 3.069 809 K HA -0.278 4.042 4.320 -0.000 0.000 0.267 809 K C 0.777 177.349 176.600 -0.046 0.000 1.082 809 K CA 1.203 57.447 56.287 -0.071 0.000 0.782 809 K CB -1.230 31.238 32.500 -0.053 0.000 1.230 809 K HN 0.488 nan 8.250 nan 0.000 0.488 810 K N 0.090 120.447 120.400 -0.072 0.000 2.361 810 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 810 K C 1.288 177.954 176.600 0.110 0.000 1.039 810 K CA 1.061 57.397 56.287 0.082 0.000 1.001 810 K CB -0.067 32.456 32.500 0.039 0.000 0.795 810 K HN 0.329 nan 8.250 nan 0.000 0.495 811 N N 1.493 120.226 118.700 0.054 0.000 2.609 811 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 811 N C 0.690 176.239 175.510 0.065 0.000 1.157 811 N CA 0.811 53.900 53.050 0.063 0.000 0.918 811 N CB 0.148 38.659 38.487 0.040 0.000 0.978 811 N HN 0.096 nan 8.380 nan 0.000 0.448 812 K N 0.836 121.270 120.400 0.056 0.000 2.374 812 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 812 K C 1.850 178.451 176.600 0.001 0.000 1.023 812 K CA -0.144 56.164 56.287 0.035 0.000 1.103 812 K CB -0.193 32.322 32.500 0.024 0.000 0.848 812 K HN 0.418 nan 8.250 nan 0.000 0.528 813 I N -1.456 119.115 120.570 0.003 0.000 2.264 813 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 813 I C -1.125 174.808 176.117 -0.308 0.000 1.111 813 I CA 0.882 62.098 61.300 -0.140 0.000 1.382 813 I CB -1.224 36.701 38.000 -0.124 0.000 1.060 813 I HN -0.054 nan 8.210 nan 0.000 0.418 814 P HA -0.162 nan 4.420 nan 0.000 0.215 814 P C 2.220 179.504 177.300 -0.026 0.000 1.157 814 P CA 2.044 65.170 63.100 0.043 0.000 0.863 814 P CB -0.020 31.871 31.700 0.319 0.000 0.787 815 S N -1.376 114.328 115.700 0.007 0.000 2.370 815 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 815 S C 1.948 176.530 174.600 -0.030 0.000 1.033 815 S CA 1.455 59.662 58.200 0.011 0.000 1.011 815 S CB -0.898 62.315 63.200 0.022 0.000 0.852 815 S HN -0.142 nan 8.310 nan 0.000 0.457 816 M N 0.914 120.464 119.600 -0.083 0.000 2.086 816 M HA -0.053 4.427 4.480 -0.000 0.000 0.261 816 M C 2.376 178.603 176.300 -0.121 0.000 1.067 816 M CA 1.385 56.629 55.300 -0.093 0.000 1.116 816 M CB -1.559 30.957 32.600 -0.141 0.000 1.348 816 M HN 0.368 nan 8.290 nan 0.000 0.407 817 Q N 0.025 119.631 119.800 -0.324 0.000 2.135 817 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 817 Q C 2.355 178.299 176.000 -0.092 0.000 0.981 817 Q CA 1.297 56.844 55.803 -0.426 0.000 0.856 817 Q CB -0.798 27.084 28.738 -1.426 0.000 0.902 817 Q HN 0.419 nan 8.270 nan 0.000 0.425 818 V N 0.028 119.927 119.914 -0.025 0.000 2.307 818 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 818 V C 2.346 178.492 176.094 0.087 0.000 1.045 818 V CA 1.900 64.250 62.300 0.083 0.000 1.024 818 V CB -1.247 30.632 31.823 0.092 0.000 0.651 818 V HN 0.420 nan 8.190 nan 0.000 0.449 819 G N -0.669 108.179 108.800 0.080 0.000 2.440 819 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 819 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 819 G C 1.557 176.548 174.900 0.151 0.000 1.154 819 G CA 1.084 46.244 45.100 0.100 0.000 0.767 819 G HN 0.460 nan 8.290 nan 0.000 0.552 820 F N 1.553 121.513 119.950 0.016 0.000 2.069 820 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 820 F C 2.488 178.328 175.800 0.068 0.000 1.113 820 F CA 1.241 59.265 58.000 0.040 0.000 1.214 820 F CB -0.310 38.683 39.000 -0.011 0.000 0.978 820 F HN 0.120 nan 8.300 nan 0.000 0.474 821 I N 0.087 120.660 120.570 0.005 0.000 2.179 821 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 821 I C 2.096 178.182 176.117 -0.052 0.000 1.088 821 I CA 1.571 62.833 61.300 -0.064 0.000 1.357 821 I CB -0.650 37.408 38.000 0.096 0.000 1.051 821 I HN 0.101 nan 8.210 nan 0.000 0.409 822 D N 1.127 121.530 120.400 0.005 0.000 2.084 822 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 822 D C 2.205 178.504 176.300 -0.003 0.000 0.990 822 D CA 1.761 55.765 54.000 0.007 0.000 0.826 822 D CB -0.180 40.635 40.800 0.026 0.000 0.971 822 D HN 0.338 nan 8.370 nan 0.000 0.453 823 A N -0.405 122.423 122.820 0.013 0.000 2.016 823 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 823 A C 2.163 179.780 177.584 0.056 0.000 1.162 823 A CA 0.693 52.756 52.037 0.042 0.000 0.662 823 A CB -0.063 18.987 19.000 0.083 0.000 0.812 823 A HN 0.198 nan 8.150 nan 0.000 0.450 824 I N -2.289 118.244 120.570 -0.062 0.000 3.570 824 I HA -0.061 4.109 4.170 -0.000 0.000 0.270 824 I C 2.012 178.044 176.117 -0.141 0.000 1.162 824 I CA 0.343 61.610 61.300 -0.054 0.000 1.413 824 I CB -0.143 37.690 38.000 -0.279 0.000 1.437 824 I HN 0.291 nan 8.210 nan 0.000 0.457 825 C N 0.882 119.985 119.300 -0.328 0.000 2.541 825 C HA -0.053 4.407 4.460 -0.000 0.000 0.282 825 C C 2.568 177.532 174.990 -0.044 0.000 1.263 825 C CA 0.028 58.923 59.018 -0.206 0.000 1.709 825 C CB -0.893 26.800 27.740 -0.078 0.000 2.097 825 C HN 0.399 nan 8.230 nan 0.000 0.480 826 L N 1.114 122.348 121.223 0.020 0.000 2.030 826 L HA -0.306 4.034 4.340 -0.000 0.000 0.222 826 L C 2.624 179.484 176.870 -0.017 0.000 1.082 826 L CA 2.092 56.956 54.840 0.041 0.000 0.785 826 L CB -0.976 41.086 42.059 0.004 0.000 0.895 826 L HN 0.428 nan 8.230 nan 0.000 0.439 827 Q N -1.296 118.454 119.800 -0.085 0.000 2.096 827 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 827 Q C 2.310 178.230 176.000 -0.134 0.000 0.982 827 Q CA 1.751 57.386 55.803 -0.280 0.000 0.850 827 Q CB -0.433 27.997 28.738 -0.514 0.000 0.901 827 Q HN 0.525 nan 8.270 nan 0.000 0.422 828 L N -0.669 120.614 121.223 0.101 0.000 1.994 828 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 828 L C 1.834 178.676 176.870 -0.046 0.000 1.071 828 L CA 1.621 56.547 54.840 0.143 0.000 0.745 828 L CB -0.168 41.760 42.059 -0.218 0.000 0.892 828 L HN 0.324 nan 8.230 nan 0.000 0.431 829 Y N 0.444 120.777 120.300 0.054 0.000 2.314 829 Y HA -0.227 4.323 4.550 -0.000 0.000 0.293 829 Y C 2.535 178.427 175.900 -0.014 0.000 1.129 829 Y CA 1.282 59.374 58.100 -0.013 0.000 1.201 829 Y CB -0.480 37.925 38.460 -0.092 0.000 0.999 829 Y HN 0.447 nan 8.280 nan 0.000 0.541 830 E N 0.289 120.550 120.200 0.101 0.000 2.107 830 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 830 E C 2.102 178.773 176.600 0.118 0.000 0.982 830 E CA 1.359 57.788 56.400 0.050 0.000 0.809 830 E CB -0.597 29.105 29.700 0.003 0.000 0.756 830 E HN 0.202 nan 8.360 nan 0.000 0.459 831 A N 0.719 123.639 122.820 0.168 0.000 1.929 831 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 831 A C 2.188 179.945 177.584 0.287 0.000 1.176 831 A CA 1.250 53.437 52.037 0.250 0.000 0.628 831 A CB -0.689 18.570 19.000 0.433 0.000 0.816 831 A HN 0.349 nan 8.150 nan 0.000 0.444 832 L N -0.225 121.176 121.223 0.297 0.000 2.093 832 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 832 L C 2.303 179.300 176.870 0.213 0.000 1.085 832 L CA 2.615 57.631 54.840 0.293 0.000 0.755 832 L CB -1.014 41.178 42.059 0.222 0.000 0.904 832 L HN 0.325 nan 8.230 nan 0.000 0.435 833 T N -1.396 113.237 114.554 0.131 0.000 2.881 833 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 833 T C 1.696 176.404 174.700 0.013 0.000 1.068 833 T CA 1.206 63.344 62.100 0.062 0.000 1.131 833 T CB -0.378 68.504 68.868 0.022 0.000 0.871 833 T HN 0.451 nan 8.240 nan 0.000 0.479 834 H N 0.027 119.142 119.070 0.076 0.000 2.462 834 H HA 0.115 4.671 4.556 -0.000 0.000 0.292 834 H C 2.303 177.657 175.328 0.043 0.000 1.049 834 H CA 0.768 56.835 56.048 0.032 0.000 1.334 834 H CB -0.077 29.665 29.762 -0.034 0.000 1.404 834 H HN 0.225 nan 8.280 nan 0.000 0.544 835 V N -0.352 119.672 119.914 0.183 0.000 2.591 835 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 835 V C 0.907 177.095 176.094 0.157 0.000 1.053 835 V CA 0.997 63.397 62.300 0.166 0.000 1.068 835 V CB 0.093 32.048 31.823 0.220 0.000 0.689 835 V HN 0.176 nan 8.190 nan 0.000 0.462 836 S N -1.078 114.718 115.700 0.159 0.000 2.653 836 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 836 S C 0.254 174.925 174.600 0.119 0.000 1.153 836 S CA -0.575 57.706 58.200 0.134 0.000 1.036 836 S CB 1.468 64.763 63.200 0.159 0.000 1.103 836 S HN 0.281 nan 8.310 nan 0.000 0.466 837 E N 2.786 123.039 120.200 0.089 0.000 2.333 837 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 837 E C 0.906 177.579 176.600 0.123 0.000 1.007 837 E CA 1.527 57.977 56.400 0.082 0.000 0.845 837 E CB 0.066 29.783 29.700 0.028 0.000 0.766 837 E HN 0.716 nan 8.360 nan 0.000 0.507 838 D N -1.052 119.424 120.400 0.128 0.000 2.371 838 D HA -0.080 4.560 4.640 -0.000 0.000 0.221 838 D C 0.768 177.194 176.300 0.210 0.000 0.986 838 D CA 0.473 54.573 54.000 0.166 0.000 0.899 838 D CB 0.022 40.913 40.800 0.152 0.000 0.902 838 D HN 0.300 nan 8.370 nan 0.000 0.530 839 C N 0.181 119.561 119.300 0.132 0.000 2.697 839 C HA 0.074 4.533 4.460 -0.000 0.000 0.267 839 C C 2.159 177.053 174.990 -0.161 0.000 1.278 839 C CA -0.863 58.128 59.018 -0.046 0.000 1.708 839 C CB -1.529 26.231 27.740 0.033 0.000 1.860 839 C HN 0.260 nan 8.230 nan 0.000 0.589 840 F N 3.589 123.466 119.950 -0.121 0.000 2.111 840 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 840 F C -0.687 175.000 175.800 -0.189 0.000 1.088 840 F CA 2.102 60.028 58.000 -0.123 0.000 1.243 840 F CB -1.525 37.433 39.000 -0.070 0.000 0.996 840 F HN 0.181 nan 8.300 nan 0.000 0.483 841 P HA -0.234 nan 4.420 nan 0.000 0.217 841 P C 2.066 179.050 177.300 -0.528 0.000 1.151 841 P CA 1.947 64.857 63.100 -0.317 0.000 0.849 841 P CB -0.151 31.469 31.700 -0.133 0.000 0.787 842 L N -1.750 119.037 121.223 -0.726 0.000 1.994 842 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 842 L C 2.411 178.886 176.870 -0.659 0.000 1.071 842 L CA 1.206 55.617 54.840 -0.714 0.000 0.745 842 L CB -1.192 40.447 42.059 -0.699 0.000 0.892 842 L HN 0.017 nan 8.230 nan 0.000 0.431 843 L N 0.283 121.180 121.223 -0.543 0.000 2.046 843 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 843 L C 2.026 178.584 176.870 -0.520 0.000 1.077 843 L CA 2.020 56.605 54.840 -0.426 0.000 0.747 843 L CB -0.679 41.162 42.059 -0.363 0.000 0.896 843 L HN 0.215 nan 8.230 nan 0.000 0.432 844 D N -0.764 119.152 120.400 -0.806 0.000 2.104 844 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 844 D C 2.141 178.256 176.300 -0.309 0.000 0.994 844 D CA 1.568 55.194 54.000 -0.622 0.000 0.830 844 D CB -0.483 39.922 40.800 -0.659 0.000 0.959 844 D HN 0.433 nan 8.370 nan 0.000 0.452 845 G N -0.463 108.162 108.800 -0.292 0.000 2.448 845 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 845 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 845 G C 1.969 176.784 174.900 -0.142 0.000 1.135 845 G CA 0.886 45.881 45.100 -0.175 0.000 0.784 845 G HN 0.475 nan 8.290 nan 0.000 0.543 846 C N 0.379 119.552 119.300 -0.213 0.000 2.432 846 C HA 0.081 4.541 4.460 -0.000 0.000 0.277 846 C C 2.967 177.936 174.990 -0.036 0.000 1.249 846 C CA 1.071 60.020 59.018 -0.114 0.000 1.725 846 C CB -0.831 26.829 27.740 -0.133 0.000 2.028 846 C HN 0.494 nan 8.230 nan 0.000 0.477 847 R N 0.553 121.004 120.500 -0.082 0.000 2.070 847 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 847 R C 2.421 178.692 176.300 -0.048 0.000 1.137 847 R CA 1.795 57.863 56.100 -0.053 0.000 0.945 847 R CB -0.277 29.977 30.300 -0.077 0.000 0.845 847 R HN 0.583 nan 8.270 nan 0.000 0.430 848 K N 0.193 120.549 120.400 -0.074 0.000 2.103 848 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 848 K C 1.768 178.295 176.600 -0.121 0.000 1.048 848 K CA 1.613 57.841 56.287 -0.099 0.000 0.930 848 K CB -0.238 32.207 32.500 -0.092 0.000 0.716 848 K HN 0.306 nan 8.250 nan 0.000 0.444 849 N N 0.475 119.160 118.700 -0.025 0.000 2.188 849 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 849 N C 1.941 177.512 175.510 0.101 0.000 1.018 849 N CA 0.560 53.645 53.050 0.059 0.000 0.858 849 N CB 0.015 38.648 38.487 0.243 0.000 0.989 849 N HN 0.144 nan 8.380 nan 0.000 0.426 850 R N 1.412 121.987 120.500 0.125 0.000 2.081 850 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 850 R C 1.966 178.304 176.300 0.063 0.000 1.131 850 R CA 1.402 57.600 56.100 0.163 0.000 0.960 850 R CB 0.041 30.402 30.300 0.102 0.000 0.856 850 R HN 0.327 nan 8.270 nan 0.000 0.436 851 Q N -0.002 119.768 119.800 -0.050 0.000 2.084 851 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 851 Q C 2.046 177.922 176.000 -0.207 0.000 0.978 851 Q CA 1.344 57.083 55.803 -0.108 0.000 0.844 851 Q CB 0.037 28.692 28.738 -0.137 0.000 0.898 851 Q HN 0.135 nan 8.270 nan 0.000 0.426 852 K N 0.094 120.238 120.400 -0.427 0.000 2.026 852 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 852 K C 1.687 178.010 176.600 -0.462 0.000 1.048 852 K CA 1.298 57.091 56.287 -0.824 0.000 0.929 852 K CB -0.451 30.852 32.500 -1.997 0.000 0.713 852 K HN 0.395 nan 8.250 nan 0.000 0.439 853 W N 1.559 122.783 121.300 -0.126 0.000 2.402 853 W HA -0.115 4.544 4.660 -0.000 0.000 0.286 853 W C 2.521 179.052 176.519 0.019 0.000 1.221 853 W CA 0.080 57.461 57.345 0.059 0.000 1.257 853 W CB 0.001 29.539 29.460 0.130 0.000 1.120 853 W HN 0.160 nan 8.180 nan 0.000 0.551 854 Q N 0.581 120.502 119.800 0.202 0.000 2.050 854 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 854 Q C 2.350 178.394 176.000 0.075 0.000 0.980 854 Q CA 1.979 57.852 55.803 0.117 0.000 0.840 854 Q CB -1.006 27.768 28.738 0.060 0.000 0.898 854 Q HN 0.289 nan 8.270 nan 0.000 0.424 855 A N 0.929 123.758 122.820 0.015 0.000 1.859 855 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 855 A C 2.320 179.927 177.584 0.039 0.000 1.198 855 A CA 1.691 53.723 52.037 -0.008 0.000 0.629 855 A CB -1.017 17.935 19.000 -0.079 0.000 0.830 855 A HN 0.395 nan 8.150 nan 0.000 0.446 856 L N -0.837 120.433 121.223 0.078 0.000 2.012 856 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 856 L C 3.068 180.027 176.870 0.149 0.000 1.073 856 L CA 1.232 56.156 54.840 0.140 0.000 0.748 856 L CB -0.627 41.585 42.059 0.256 0.000 0.891 856 L HN 0.459 nan 8.230 nan 0.000 0.431 857 A N -0.399 122.523 122.820 0.171 0.000 2.076 857 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 857 A C 2.094 179.728 177.584 0.083 0.000 1.160 857 A CA 1.816 53.930 52.037 0.129 0.000 0.653 857 A CB -0.330 18.744 19.000 0.124 0.000 0.801 857 A HN 0.577 nan 8.150 nan 0.000 0.455 858 E N -1.347 118.894 120.200 0.069 0.000 2.094 858 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 858 E C 2.122 178.747 176.600 0.042 0.000 0.950 858 E CA 0.522 56.950 56.400 0.046 0.000 0.842 858 E CB -0.392 29.328 29.700 0.033 0.000 0.816 858 E HN 0.706 nan 8.360 nan 0.000 0.465 859 Q N 1.364 121.189 119.800 0.042 0.000 2.308 859 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 859 Q C 1.324 177.351 176.000 0.045 0.000 0.985 859 Q CA 0.868 56.693 55.803 0.036 0.000 0.881 859 Q CB 0.131 28.889 28.738 0.033 0.000 0.917 859 Q HN 0.116 nan 8.270 nan 0.000 0.443 860 Q N 0.000 119.836 119.800 0.060 0.000 2.315 860 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 860 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 860 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 860 Q HN 0.000 nan 8.270 nan 0.000 0.481