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 3hdz_1_A DATA FIRST_RESID 537 DATA SEQUENCE TRELQSLAAA VVPSAQTLKI TDFSFSDFEL SDLETALCTI RMFTDLNLVQ DATA SEQUENCE NFQMKHEVLC RWILSVKKNY RKNVAYHNWR HAFNTAQCMF AALKAGKIQN DATA SEQUENCE KLTDLEILAL LIAALSHDLD HPGVSNQFLI NTNSELALMY NDESLEHHHF DATA SEQUENCE DQCLMILNSP GNQILSGLSI EEYKTTLKII KQAILATDLA LYIKRRGEFF DATA SEQUENCE ELIRKNQFNL EDPHEKELFL AMLMTACDLS AITKPWPIQQ RIAELVATEF DATA SEQUENCE FDQGDRERKE LNIEPTDLMN REKKNKIPSM QVGFIDAICL QLYEALTHVS DATA SEQUENCE EDCFPLLDGC RKNRQKWQAL AE 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 0.000 174.674 174.700 -0.043 0.000 1.109 537 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 537 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 538 R N 1.254 121.733 120.500 -0.035 0.000 1.252 538 R HA -0.304 4.060 4.340 0.040 0.000 0.031 538 R C 1.423 177.698 176.300 -0.042 0.000 0.958 538 R CA 3.480 59.559 56.100 -0.035 0.000 1.965 538 R CB -2.086 28.193 30.300 -0.035 0.000 0.201 538 R HN 0.851 nan 8.270 nan 0.000 0.724 539 E N -0.515 119.652 120.200 -0.055 0.000 2.153 539 E HA -0.151 4.223 4.350 0.040 0.000 0.194 539 E C 1.859 178.420 176.600 -0.064 0.000 0.988 539 E CA 1.457 57.817 56.400 -0.066 0.000 0.811 539 E CB -0.227 29.418 29.700 -0.092 0.000 0.746 539 E HN 0.317 nan 8.360 nan 0.000 0.466 540 L N 1.230 122.415 121.223 -0.062 0.000 2.017 540 L HA -0.220 4.145 4.340 0.040 0.000 0.208 540 L C 2.092 178.939 176.870 -0.038 0.000 1.073 540 L CA 1.868 56.673 54.840 -0.059 0.000 0.745 540 L CB -0.558 41.469 42.059 -0.054 0.000 0.894 540 L HN 0.160 nan 8.230 nan 0.000 0.432 541 Q N -1.097 118.686 119.800 -0.028 0.000 2.096 541 Q HA -0.184 4.180 4.340 0.040 0.000 0.204 541 Q C 2.198 178.194 176.000 -0.007 0.000 0.982 541 Q CA 2.024 57.820 55.803 -0.012 0.000 0.850 541 Q CB -0.215 28.516 28.738 -0.012 0.000 0.901 541 Q HN 0.540 nan 8.270 nan 0.000 0.422 542 S N 0.862 116.553 115.700 -0.016 0.000 2.368 542 S HA -0.085 4.410 4.470 0.040 0.000 0.224 542 S C 1.807 176.404 174.600 -0.005 0.000 1.029 542 S CA 0.679 58.872 58.200 -0.012 0.000 0.988 542 S CB -0.213 62.974 63.200 -0.023 0.000 0.838 542 S HN 0.317 nan 8.310 nan 0.000 0.462 543 L N 1.188 122.399 121.223 -0.020 0.000 2.027 543 L HA -0.102 4.262 4.340 0.040 0.000 0.206 543 L C 2.575 179.457 176.870 0.019 0.000 1.074 543 L CA 1.569 56.399 54.840 -0.017 0.000 0.745 543 L CB -0.755 41.269 42.059 -0.058 0.000 0.898 543 L HN 0.369 nan 8.230 nan 0.000 0.433 544 A N -0.345 122.480 122.820 0.008 0.000 1.972 544 A HA -0.139 4.205 4.320 0.040 0.000 0.219 544 A C 2.350 180.042 177.584 0.180 0.000 1.169 544 A CA 1.551 53.634 52.037 0.076 0.000 0.635 544 A CB -0.636 18.386 19.000 0.036 0.000 0.810 544 A HN 0.557 nan 8.150 nan 0.000 0.446 545 A N -0.239 122.634 122.820 0.088 0.000 2.014 545 A HA 0.466 4.810 4.320 0.040 0.000 0.218 545 A C 1.531 179.150 177.584 0.058 0.000 1.163 545 A CA 0.903 52.977 52.037 0.062 0.000 0.652 545 A CB -0.896 18.123 19.000 0.031 0.000 0.808 545 A HN 1.058 nan 8.150 nan 0.000 0.449 546 A N -0.010 122.852 122.820 0.069 0.000 2.462 546 A HA 0.460 4.804 4.320 0.040 0.000 0.243 546 A C 0.250 177.867 177.584 0.055 0.000 1.076 546 A CA -0.212 51.857 52.037 0.053 0.000 0.773 546 A CB -0.006 19.023 19.000 0.049 0.000 1.010 546 A HN 0.421 nan 8.150 nan 0.000 0.493 547 V N 3.471 123.403 119.914 0.030 0.000 2.555 547 V HA 0.132 4.276 4.120 0.040 0.000 0.286 547 V C 0.350 176.467 176.094 0.038 0.000 1.044 547 V CA -0.241 62.071 62.300 0.021 0.000 1.026 547 V CB 1.081 32.910 31.823 0.011 0.000 0.981 547 V HN 0.555 nan 8.190 nan 0.000 0.480 548 V N 8.160 128.101 119.914 0.046 0.000 2.408 548 V HA 0.249 4.394 4.120 0.040 0.000 0.267 548 V C -1.738 174.384 176.094 0.047 0.000 1.047 548 V CA -1.368 60.970 62.300 0.062 0.000 0.937 548 V CB 0.867 32.744 31.823 0.089 0.000 0.999 548 V HN 0.823 nan 8.190 nan 0.000 0.472 549 P HA 0.188 nan 4.420 nan 0.000 0.271 549 P C 0.019 177.344 177.300 0.042 0.000 1.233 549 P CA -0.243 62.882 63.100 0.042 0.000 0.789 549 P CB 0.350 32.077 31.700 0.045 0.000 0.951 550 S N 0.031 115.755 115.700 0.041 0.000 2.589 550 S HA 0.310 4.805 4.470 0.040 0.000 0.265 550 S C 1.393 176.018 174.600 0.042 0.000 1.342 550 S CA -0.029 58.197 58.200 0.043 0.000 1.005 550 S CB 0.433 63.660 63.200 0.044 0.000 0.909 550 S HN 0.516 nan 8.310 nan 0.000 0.555 551 A N 1.674 124.521 122.820 0.045 0.000 1.908 551 A HA -0.181 4.163 4.320 0.040 0.000 0.218 551 A C 2.455 180.078 177.584 0.066 0.000 1.181 551 A CA 1.763 53.824 52.037 0.039 0.000 0.627 551 A CB -1.208 17.863 19.000 0.118 0.000 0.818 551 A HN 0.992 nan 8.150 nan 0.000 0.445 552 Q N -1.152 118.690 119.800 0.070 0.000 2.061 552 Q HA -0.179 4.185 4.340 0.040 0.000 0.204 552 Q C 1.894 177.934 176.000 0.066 0.000 0.984 552 Q CA 2.017 57.859 55.803 0.066 0.000 0.846 552 Q CB -1.215 27.556 28.738 0.054 0.000 0.902 552 Q HN 0.446 nan 8.270 nan 0.000 0.421 553 T N 2.097 116.687 114.554 0.059 0.000 2.720 553 T HA -0.051 4.323 4.350 0.040 0.000 0.268 553 T C 1.825 176.574 174.700 0.081 0.000 1.037 553 T CA 1.265 63.401 62.100 0.060 0.000 1.144 553 T CB -0.152 68.746 68.868 0.050 0.000 0.864 553 T HN 0.213 nan 8.240 nan 0.000 0.444 554 L N 0.182 121.459 121.223 0.091 0.000 2.478 554 L HA 0.143 4.507 4.340 0.040 0.000 0.223 554 L C 1.011 178.014 176.870 0.223 0.000 1.140 554 L CA 0.510 55.434 54.840 0.140 0.000 0.842 554 L CB -0.314 41.808 42.059 0.106 0.000 0.953 554 L HN 0.267 nan 8.230 nan 0.000 0.452 555 K N -0.599 119.904 120.400 0.171 0.000 3.341 555 K HA -0.227 4.117 4.320 0.040 0.000 0.305 555 K C 1.055 177.802 176.600 0.246 0.000 1.270 555 K CA 1.061 57.477 56.287 0.214 0.000 0.897 555 K CB -2.079 30.566 32.500 0.240 0.000 1.264 555 K HN 0.534 nan 8.250 nan 0.000 0.468 556 I N -3.280 117.323 120.570 0.055 0.000 3.176 556 I HA -0.080 4.114 4.170 0.040 0.000 0.275 556 I C 1.433 177.539 176.117 -0.018 0.000 1.298 556 I CA 1.064 62.217 61.300 -0.245 0.000 1.445 556 I CB -0.144 37.553 38.000 -0.504 0.000 1.075 556 I HN -0.018 nan 8.210 nan 0.000 0.482 557 T N 0.314 114.937 114.554 0.115 0.000 3.085 557 T HA 0.040 4.414 4.350 0.040 0.000 0.263 557 T C 0.323 174.939 174.700 -0.140 0.000 1.127 557 T CA 0.359 62.489 62.100 0.050 0.000 1.103 557 T CB -0.461 68.434 68.868 0.045 0.000 0.921 557 T HN 0.357 nan 8.240 nan 0.000 0.510 558 D N 1.191 121.571 120.400 -0.032 0.000 2.312 558 D HA 0.213 4.877 4.640 0.040 0.000 0.252 558 D C 0.506 176.805 176.300 -0.001 0.000 1.150 558 D CA -0.526 53.467 54.000 -0.010 0.000 0.870 558 D CB 0.746 41.617 40.800 0.119 0.000 1.153 558 D HN 0.050 nan 8.370 nan 0.000 0.457 559 F N 1.034 121.025 119.950 0.069 0.000 2.202 559 F HA -0.180 4.358 4.527 0.018 0.000 0.301 559 F C 2.489 178.327 175.800 0.064 0.000 1.082 559 F CA 0.960 58.986 58.000 0.043 0.000 1.313 559 F CB -0.515 38.487 39.000 0.003 0.000 1.024 559 F HN 0.283 nan 8.300 nan 0.000 0.495 560 S N -0.730 115.117 115.700 0.245 0.000 2.631 560 S HA -0.007 4.487 4.470 0.040 0.000 0.217 560 S C 0.585 175.282 174.600 0.161 0.000 0.958 560 S CA -0.563 57.734 58.200 0.162 0.000 0.920 560 S CB -1.493 61.774 63.200 0.111 0.000 0.776 560 S HN 0.188 nan 8.310 nan 0.000 0.517 561 F N 3.370 123.347 119.950 0.045 0.000 2.642 561 F HA 0.270 4.818 4.527 0.035 0.000 0.371 561 F C 0.440 176.262 175.800 0.037 0.000 1.120 561 F CA 0.496 58.515 58.000 0.031 0.000 1.331 561 F CB 0.434 39.436 39.000 0.004 0.000 1.044 561 F HN 0.179 nan 8.300 nan 0.000 0.594 562 S N 4.454 119.731 115.700 -0.705 0.000 2.519 562 S HA 0.209 4.703 4.470 0.040 0.000 0.309 562 S C 0.437 174.600 174.600 -0.728 0.000 1.100 562 S CA -0.382 57.542 58.200 -0.459 0.000 1.059 562 S CB 0.905 63.974 63.200 -0.217 0.000 1.008 562 S HN 0.810 nan 8.310 nan 0.000 0.478 563 D N 4.042 124.335 120.400 -0.179 0.000 2.323 563 D HA -0.109 4.555 4.640 0.040 0.000 0.209 563 D C 1.407 177.744 176.300 0.061 0.000 0.973 563 D CA 0.226 54.274 54.000 0.080 0.000 0.874 563 D CB -0.196 40.834 40.800 0.384 0.000 0.930 563 D HN 0.550 nan 8.370 nan 0.000 0.521 564 F N 2.029 121.925 119.950 -0.091 0.000 2.154 564 F HA -0.151 4.399 4.527 0.038 0.000 0.301 564 F C 1.607 177.372 175.800 -0.059 0.000 1.087 564 F CA 1.460 59.423 58.000 -0.063 0.000 1.274 564 F CB 0.030 38.988 39.000 -0.070 0.000 1.009 564 F HN -0.153 nan 8.300 nan 0.000 0.485 565 E N 0.035 120.189 120.200 -0.077 0.000 2.489 565 E HA 0.144 4.518 4.350 0.040 0.000 0.193 565 E C 0.078 176.601 176.600 -0.128 0.000 1.057 565 E CA 0.108 56.425 56.400 -0.139 0.000 0.866 565 E CB -0.070 29.596 29.700 -0.058 0.000 0.916 565 E HN 0.300 nan 8.360 nan 0.000 0.500 566 L N 1.007 122.168 121.223 -0.102 0.000 2.343 566 L HA 0.334 4.699 4.340 0.040 0.000 0.275 566 L C 0.605 177.423 176.870 -0.087 0.000 1.056 566 L CA -0.939 53.863 54.840 -0.063 0.000 0.804 566 L CB 1.383 43.440 42.059 -0.004 0.000 1.203 566 L HN 0.010 nan 8.230 nan 0.000 0.440 567 S N -0.262 115.396 115.700 -0.071 0.000 2.614 567 S HA 0.089 4.584 4.470 0.040 0.000 0.265 567 S C 0.516 175.079 174.600 -0.062 0.000 1.303 567 S CA -0.658 57.501 58.200 -0.070 0.000 1.000 567 S CB 1.178 64.342 63.200 -0.059 0.000 0.935 567 S HN 0.605 nan 8.310 nan 0.000 0.551 568 D N 0.320 120.687 120.400 -0.054 0.000 2.116 568 D HA -0.113 4.552 4.640 0.040 0.000 0.193 568 D C 1.756 178.006 176.300 -0.083 0.000 0.998 568 D CA 1.222 55.189 54.000 -0.054 0.000 0.836 568 D CB -0.497 40.248 40.800 -0.091 0.000 0.951 568 D HN 0.466 nan 8.370 nan 0.000 0.449 569 L N 1.242 122.419 121.223 -0.077 0.000 2.042 569 L HA -0.173 4.191 4.340 0.040 0.000 0.210 569 L C 1.841 178.685 176.870 -0.042 0.000 1.076 569 L CA 1.820 56.621 54.840 -0.065 0.000 0.749 569 L CB -0.506 41.524 42.059 -0.049 0.000 0.893 569 L HN 0.021 nan 8.230 nan 0.000 0.432 570 E N -1.017 119.161 120.200 -0.037 0.000 2.077 570 E HA -0.215 4.160 4.350 0.040 0.000 0.193 570 E C 2.035 178.616 176.600 -0.031 0.000 0.989 570 E CA 1.760 58.153 56.400 -0.013 0.000 0.800 570 E CB -0.248 29.450 29.700 -0.003 0.000 0.746 570 E HN 0.772 nan 8.360 nan 0.000 0.452 571 T N -0.846 113.619 114.554 -0.148 0.000 2.833 571 T HA -0.058 4.317 4.350 0.040 0.000 0.269 571 T C 2.054 176.677 174.700 -0.128 0.000 1.054 571 T CA 1.021 62.833 62.100 -0.481 0.000 1.135 571 T CB -0.165 68.174 68.868 -0.882 0.000 0.869 571 T HN 0.141 nan 8.240 nan 0.000 0.466 572 A N 1.780 124.594 122.820 -0.010 0.000 1.898 572 A HA 0.177 4.521 4.320 0.040 0.000 0.216 572 A C 2.460 180.101 177.584 0.094 0.000 1.181 572 A CA 1.341 53.407 52.037 0.049 0.000 0.620 572 A CB -0.914 18.049 19.000 -0.062 0.000 0.819 572 A HN 0.542 nan 8.150 nan 0.000 0.442 573 L N -0.757 120.505 121.223 0.064 0.000 2.042 573 L HA -0.273 4.091 4.340 0.040 0.000 0.210 573 L C 2.759 179.700 176.870 0.118 0.000 1.076 573 L CA 1.390 56.281 54.840 0.085 0.000 0.749 573 L CB -0.827 41.270 42.059 0.063 0.000 0.893 573 L HN 0.485 nan 8.230 nan 0.000 0.432 574 C N -0.546 118.842 119.300 0.146 0.000 2.413 574 C HA -0.191 4.293 4.460 0.040 0.000 0.276 574 C C 2.965 178.062 174.990 0.179 0.000 1.248 574 C CA 1.582 60.705 59.018 0.175 0.000 1.742 574 C CB -0.987 26.980 27.740 0.379 0.000 2.017 574 C HN 0.553 nan 8.230 nan 0.000 0.481 575 T N 1.221 115.975 114.554 0.332 0.000 2.777 575 T HA -0.078 4.296 4.350 0.040 0.000 0.266 575 T C 1.622 176.559 174.700 0.395 0.000 1.040 575 T CA 1.341 63.679 62.100 0.397 0.000 1.141 575 T CB -0.280 68.925 68.868 0.561 0.000 0.868 575 T HN 0.490 nan 8.240 nan 0.000 0.444 576 I N 0.966 121.708 120.570 0.287 0.000 2.208 576 I HA -0.208 3.986 4.170 0.040 0.000 0.245 576 I C 2.793 179.047 176.117 0.228 0.000 1.097 576 I CA 1.161 62.612 61.300 0.251 0.000 1.363 576 I CB -0.302 37.796 38.000 0.164 0.000 1.051 576 I HN 0.070 nan 8.210 nan 0.000 0.413 577 R N 1.307 121.880 120.500 0.121 0.000 2.096 577 R HA -0.128 4.237 4.340 0.040 0.000 0.235 577 R C 2.105 178.371 176.300 -0.057 0.000 1.127 577 R CA 1.750 57.867 56.100 0.028 0.000 0.968 577 R CB -0.493 29.778 30.300 -0.047 0.000 0.861 577 R HN 0.287 nan 8.270 nan 0.000 0.440 578 M N -0.970 118.533 119.600 -0.162 0.000 2.086 578 M HA -0.118 4.386 4.480 0.040 0.000 0.261 578 M C 1.879 178.214 176.300 0.060 0.000 1.067 578 M CA 1.793 56.931 55.300 -0.269 0.000 1.116 578 M CB -0.420 32.008 32.600 -0.286 0.000 1.348 578 M HN 0.061 nan 8.290 nan 0.000 0.407 579 F N 0.399 120.403 119.950 0.090 0.000 2.102 579 F HA -0.214 4.338 4.527 0.041 0.000 0.298 579 F C 2.675 178.548 175.800 0.122 0.000 1.105 579 F CA 1.763 59.834 58.000 0.118 0.000 1.239 579 F CB -0.983 38.079 39.000 0.103 0.000 0.991 579 F HN 0.126 nan 8.300 nan 0.000 0.474 580 T N -0.936 113.797 114.554 0.297 0.000 2.674 580 T HA -0.192 4.183 4.350 0.040 0.000 0.265 580 T C 1.258 176.061 174.700 0.172 0.000 1.039 580 T CA 1.782 64.002 62.100 0.201 0.000 1.150 580 T CB -0.381 68.580 68.868 0.156 0.000 0.864 580 T HN 0.097 nan 8.240 nan 0.000 0.427 581 D N 0.562 121.081 120.400 0.198 0.000 2.355 581 D HA 0.125 4.790 4.640 0.040 0.000 0.218 581 D C 1.256 177.687 176.300 0.218 0.000 1.004 581 D CA 0.266 54.400 54.000 0.223 0.000 0.880 581 D CB -0.124 40.865 40.800 0.315 0.000 0.911 581 D HN 0.318 nan 8.370 nan 0.000 0.528 582 L N 0.094 121.447 121.223 0.217 0.000 2.685 582 L HA 0.134 4.499 4.340 0.040 0.000 0.233 582 L C 0.320 177.253 176.870 0.105 0.000 1.173 582 L CA -0.206 54.709 54.840 0.125 0.000 0.961 582 L CB -0.315 41.807 42.059 0.105 0.000 1.217 582 L HN -0.069 nan 8.230 nan 0.000 0.478 583 N N -0.168 118.596 118.700 0.106 0.000 2.754 583 N HA -0.215 4.549 4.740 0.040 0.000 0.248 583 N C 0.326 175.883 175.510 0.078 0.000 1.093 583 N CA 0.414 53.503 53.050 0.064 0.000 0.699 583 N CB -0.796 37.704 38.487 0.021 0.000 1.016 583 N HN 0.115 nan 8.380 nan 0.000 0.552 584 L N -1.051 120.280 121.223 0.181 0.000 2.425 584 L HA 0.291 4.655 4.340 0.040 0.000 0.215 584 L C 2.038 179.086 176.870 0.297 0.000 1.065 584 L CA 0.637 55.673 54.840 0.327 0.000 0.842 584 L CB -0.416 41.898 42.059 0.426 0.000 1.033 584 L HN 0.206 nan 8.230 nan 0.000 0.474 585 V N -0.750 119.292 119.914 0.213 0.000 2.255 585 V HA -0.251 3.894 4.120 0.040 0.000 0.243 585 V C 2.375 178.521 176.094 0.087 0.000 1.038 585 V CA 1.536 63.928 62.300 0.154 0.000 1.008 585 V CB -0.516 31.390 31.823 0.139 0.000 0.645 585 V HN 0.406 nan 8.190 nan 0.000 0.449 586 Q N -0.167 119.658 119.800 0.042 0.000 2.079 586 Q HA -0.188 4.177 4.340 0.040 0.000 0.200 586 Q C 2.329 178.286 176.000 -0.072 0.000 0.974 586 Q CA 1.468 57.269 55.803 -0.004 0.000 0.840 586 Q CB -0.284 28.448 28.738 -0.009 0.000 0.898 586 Q HN 0.592 nan 8.270 nan 0.000 0.430 587 N N 0.356 118.959 118.700 -0.163 0.000 2.061 587 N HA -0.174 4.590 4.740 0.040 0.000 0.193 587 N C 0.504 175.668 175.510 -0.577 0.000 1.030 587 N CA 1.472 54.256 53.050 -0.443 0.000 0.856 587 N CB -0.064 38.024 38.487 -0.666 0.000 1.023 587 N HN 0.187 nan 8.380 nan 0.000 0.424 588 F N -0.076 119.898 119.950 0.039 0.000 2.647 588 F HA 0.276 4.827 4.527 0.039 0.000 0.300 588 F C 0.182 175.993 175.800 0.017 0.000 1.106 588 F CA -0.540 57.479 58.000 0.031 0.000 1.313 588 F CB 0.125 39.148 39.000 0.038 0.000 1.007 588 F HN -0.152 nan 8.300 nan 0.000 0.536 589 Q N -0.011 119.850 119.800 0.102 0.000 2.453 589 Q HA -0.229 4.135 4.340 0.040 0.000 0.294 589 Q C -0.278 175.761 176.000 0.065 0.000 1.295 589 Q CA 0.753 56.595 55.803 0.065 0.000 0.853 589 Q CB -2.029 26.740 28.738 0.051 0.000 1.193 589 Q HN 0.507 nan 8.270 nan 0.000 0.461 590 M N 0.617 120.260 119.600 0.072 0.000 2.217 590 M HA 0.132 4.637 4.480 0.040 0.000 0.352 590 M C 0.321 176.637 176.300 0.026 0.000 1.376 590 M CA 0.031 55.347 55.300 0.026 0.000 1.107 590 M CB 0.545 33.141 32.600 -0.008 0.000 1.723 590 M HN -0.105 nan 8.290 nan 0.000 0.461 591 K N 1.491 121.899 120.400 0.013 0.000 2.298 591 K HA 0.030 4.374 4.320 0.040 0.000 0.280 591 K C 0.659 177.285 176.600 0.044 0.000 1.032 591 K CA 0.091 56.398 56.287 0.035 0.000 0.958 591 K CB 0.312 32.824 32.500 0.021 0.000 0.978 591 K HN 0.407 nan 8.250 nan 0.000 0.472 592 H N 1.976 121.037 119.070 -0.014 0.000 2.319 592 H HA -0.153 4.427 4.556 0.040 0.000 0.297 592 H C 0.736 176.055 175.328 -0.015 0.000 1.097 592 H CA 2.186 58.225 56.048 -0.015 0.000 1.285 592 H CB 0.474 30.233 29.762 -0.004 0.000 1.368 592 H HN 0.683 nan 8.280 nan 0.000 0.495 593 E N -0.548 119.641 120.200 -0.017 0.000 2.106 593 E HA -0.081 4.293 4.350 0.040 0.000 0.192 593 E C 2.533 179.086 176.600 -0.078 0.000 0.984 593 E CA 1.037 57.397 56.400 -0.066 0.000 0.806 593 E CB -0.268 29.433 29.700 0.003 0.000 0.750 593 E HN 0.314 nan 8.360 nan 0.000 0.458 594 V N 0.711 120.595 119.914 -0.050 0.000 2.358 594 V HA -0.191 3.953 4.120 0.040 0.000 0.246 594 V C 2.162 178.233 176.094 -0.038 0.000 1.047 594 V CA 1.353 63.634 62.300 -0.031 0.000 1.035 594 V CB -0.434 31.373 31.823 -0.026 0.000 0.658 594 V HN 0.232 nan 8.190 nan 0.000 0.452 595 L N 0.027 121.183 121.223 -0.111 0.000 2.017 595 L HA -0.158 4.206 4.340 0.040 0.000 0.208 595 L C 2.410 179.230 176.870 -0.083 0.000 1.073 595 L CA 2.067 56.811 54.840 -0.161 0.000 0.745 595 L CB -1.019 40.882 42.059 -0.263 0.000 0.894 595 L HN 0.355 nan 8.230 nan 0.000 0.432 596 C N -0.401 118.789 119.300 -0.183 0.000 2.413 596 C HA -0.162 4.322 4.460 0.040 0.000 0.276 596 C C 2.908 177.849 174.990 -0.081 0.000 1.248 596 C CA 1.191 60.111 59.018 -0.164 0.000 1.742 596 C CB -1.066 26.517 27.740 -0.262 0.000 2.017 596 C HN 0.583 nan 8.230 nan 0.000 0.481 597 R N -0.857 119.613 120.500 -0.050 0.000 2.081 597 R HA -0.197 4.167 4.340 0.040 0.000 0.235 597 R C 2.178 178.479 176.300 0.002 0.000 1.131 597 R CA 2.047 58.129 56.100 -0.030 0.000 0.960 597 R CB -0.445 29.848 30.300 -0.011 0.000 0.856 597 R HN 0.725 nan 8.270 nan 0.000 0.436 598 W N 1.142 122.371 121.300 -0.119 0.000 2.355 598 W HA -0.168 4.515 4.660 0.039 0.000 0.309 598 W C 1.643 178.111 176.519 -0.086 0.000 1.206 598 W CA 1.624 58.913 57.345 -0.094 0.000 1.284 598 W CB -0.306 29.094 29.460 -0.100 0.000 1.145 598 W HN 0.036 nan 8.180 nan 0.000 0.502 599 I N 0.432 121.019 120.570 0.027 0.000 2.163 599 I HA -0.376 3.818 4.170 0.040 0.000 0.243 599 I C 2.429 178.313 176.117 -0.389 0.000 1.085 599 I CA 1.564 62.759 61.300 -0.175 0.000 1.347 599 I CB -0.786 37.235 38.000 0.035 0.000 1.044 599 I HN 0.042 nan 8.210 nan 0.000 0.408 600 L N -0.377 120.672 121.223 -0.290 0.000 2.093 600 L HA -0.184 4.180 4.340 0.040 0.000 0.208 600 L C 2.672 179.342 176.870 -0.333 0.000 1.085 600 L CA 1.087 55.733 54.840 -0.322 0.000 0.755 600 L CB -0.542 41.389 42.059 -0.214 0.000 0.904 600 L HN 0.173 nan 8.230 nan 0.000 0.435 601 S N -0.456 115.061 115.700 -0.306 0.000 2.368 601 S HA -0.149 4.345 4.470 0.040 0.000 0.225 601 S C 2.054 176.444 174.600 -0.350 0.000 1.030 601 S CA 1.205 59.234 58.200 -0.286 0.000 0.999 601 S CB -0.196 62.858 63.200 -0.243 0.000 0.844 601 S HN 0.150 nan 8.310 nan 0.000 0.459 602 V N 2.076 121.677 119.914 -0.521 0.000 2.255 602 V HA -0.235 3.909 4.120 0.040 0.000 0.247 602 V C 2.397 178.385 176.094 -0.176 0.000 1.051 602 V CA 2.107 64.160 62.300 -0.411 0.000 1.018 602 V CB -0.602 30.864 31.823 -0.595 0.000 0.641 602 V HN 0.458 nan 8.190 nan 0.000 0.445 603 K N 0.524 120.632 120.400 -0.487 0.000 2.044 603 K HA -0.282 4.062 4.320 0.040 0.000 0.210 603 K C 2.290 178.757 176.600 -0.223 0.000 1.049 603 K CA 2.193 58.082 56.287 -0.663 0.000 0.927 603 K CB -0.284 31.422 32.500 -1.323 0.000 0.713 603 K HN 0.379 nan 8.250 nan 0.000 0.443 604 K N 0.204 120.460 120.400 -0.240 0.000 2.147 604 K HA -0.112 4.233 4.320 0.040 0.000 0.205 604 K C 1.069 177.624 176.600 -0.076 0.000 1.049 604 K CA 1.398 57.600 56.287 -0.141 0.000 0.936 604 K CB 0.009 32.419 32.500 -0.151 0.000 0.722 604 K HN 0.246 nan 8.250 nan 0.000 0.446 605 N N 0.085 118.722 118.700 -0.106 0.000 2.383 605 N HA -0.025 4.740 4.740 0.040 0.000 0.192 605 N C -0.711 174.670 175.510 -0.214 0.000 1.141 605 N CA 0.248 53.211 53.050 -0.146 0.000 0.851 605 N CB 0.248 38.615 38.487 -0.200 0.000 0.976 605 N HN 0.129 nan 8.380 nan 0.000 0.465 606 Y N 1.043 121.347 120.300 0.008 0.000 2.301 606 Y HA 0.247 4.823 4.550 0.043 0.000 0.325 606 Y C 0.862 176.795 175.900 0.055 0.000 1.203 606 Y CA -0.570 57.568 58.100 0.063 0.000 1.255 606 Y CB 0.908 39.445 38.460 0.129 0.000 1.232 606 Y HN -0.316 nan 8.280 nan 0.000 0.501 607 R N 3.438 124.066 120.500 0.213 0.000 2.220 607 R HA 0.099 4.464 4.340 0.040 0.000 0.340 607 R C 1.058 177.442 176.300 0.139 0.000 1.076 607 R CA -0.437 55.748 56.100 0.141 0.000 0.920 607 R CB 0.621 30.996 30.300 0.126 0.000 1.062 607 R HN 0.750 nan 8.270 nan 0.000 0.469 608 K N 1.992 122.456 120.400 0.107 0.000 2.209 608 K HA -0.142 4.203 4.320 0.040 0.000 0.204 608 K C 0.482 177.121 176.600 0.065 0.000 1.048 608 K CA 1.187 57.527 56.287 0.089 0.000 0.940 608 K CB 0.130 32.668 32.500 0.062 0.000 0.729 608 K HN 0.353 nan 8.250 nan 0.000 0.451 609 N N 1.205 119.940 118.700 0.059 0.000 2.398 609 N HA 0.030 4.794 4.740 0.040 0.000 0.188 609 N C -0.223 175.314 175.510 0.045 0.000 1.122 609 N CA 0.150 53.227 53.050 0.045 0.000 0.866 609 N CB 0.360 38.870 38.487 0.039 0.000 0.970 609 N HN -0.017 nan 8.380 nan 0.000 0.462 610 V N 1.551 121.500 119.914 0.059 0.000 2.555 610 V HA 0.118 4.262 4.120 0.040 0.000 0.286 610 V C 1.481 177.585 176.094 0.015 0.000 1.044 610 V CA -0.224 62.107 62.300 0.051 0.000 1.026 610 V CB 1.173 33.053 31.823 0.095 0.000 0.981 610 V HN 0.167 nan 8.190 nan 0.000 0.480 611 A N 4.157 126.970 122.820 -0.011 0.000 1.898 611 A HA -0.146 4.198 4.320 0.040 0.000 0.216 611 A C 1.817 179.380 177.584 -0.035 0.000 1.181 611 A CA 1.854 53.875 52.037 -0.026 0.000 0.620 611 A CB -0.324 18.646 19.000 -0.050 0.000 0.819 611 A HN 0.964 nan 8.150 nan 0.000 0.442 612 Y N -1.323 118.807 120.300 -0.284 0.000 2.576 612 Y HA 0.213 4.785 4.550 0.037 0.000 0.282 612 Y C 0.732 176.357 175.900 -0.459 0.000 1.139 612 Y CA 0.182 58.018 58.100 -0.440 0.000 1.265 612 Y CB 0.370 38.409 38.460 -0.701 0.000 1.376 612 Y HN 0.339 nan 8.280 nan 0.000 0.511 613 H N 2.476 121.287 119.070 -0.431 0.000 2.998 613 H HA 0.174 4.755 4.556 0.042 0.000 0.241 613 H C -0.852 174.398 175.328 -0.130 0.000 1.852 613 H CA -0.158 55.604 56.048 -0.477 0.000 1.419 613 H CB -0.822 28.513 29.762 -0.712 0.000 1.793 613 H HN 0.418 nan 8.280 nan 0.000 0.553 614 N N -1.205 117.440 118.700 -0.092 0.000 3.091 614 N HA -0.010 4.754 4.740 0.040 0.000 0.329 614 N C 0.872 176.223 175.510 -0.267 0.000 1.430 614 N CA -1.177 51.887 53.050 0.023 0.000 0.755 614 N CB 0.225 38.737 38.487 0.041 0.000 1.626 614 N HN 0.364 nan 8.380 nan 0.000 0.614 615 W N 0.324 121.410 121.300 -0.356 0.000 2.321 615 W HA -0.201 4.486 4.660 0.045 0.000 0.306 615 W C 0.717 177.032 176.519 -0.339 0.000 1.217 615 W CA 1.357 58.377 57.345 -0.542 0.000 1.257 615 W CB 0.004 29.337 29.460 -0.212 0.000 1.145 615 W HN 0.347 nan 8.180 nan 0.000 0.509 616 R N -0.165 120.099 120.500 -0.393 0.000 2.120 616 R HA -0.190 4.175 4.340 0.040 0.000 0.234 616 R C 1.979 178.082 176.300 -0.328 0.000 1.123 616 R CA 2.035 57.913 56.100 -0.372 0.000 0.975 616 R CB -1.632 28.612 30.300 -0.093 0.000 0.866 616 R HN 0.488 nan 8.270 nan 0.000 0.446 617 H N 0.755 119.552 119.070 -0.454 0.000 2.357 617 H HA 0.076 4.655 4.556 0.039 0.000 0.301 617 H C 1.726 176.820 175.328 -0.390 0.000 1.082 617 H CA 1.803 57.573 56.048 -0.464 0.000 1.342 617 H CB -0.040 29.258 29.762 -0.773 0.000 1.389 617 H HN 0.151 nan 8.280 nan 0.000 0.511 618 A N 0.280 122.644 122.820 -0.761 0.000 1.873 618 A HA -0.115 4.229 4.320 0.040 0.000 0.215 618 A C 2.356 179.590 177.584 -0.584 0.000 1.186 618 A CA 1.336 52.979 52.037 -0.657 0.000 0.616 618 A CB -1.298 17.266 19.000 -0.726 0.000 0.823 618 A HN 0.553 nan 8.150 nan 0.000 0.442 619 F N 1.737 121.044 119.950 -1.072 0.000 2.095 619 F HA -0.226 4.324 4.527 0.039 0.000 0.298 619 F C 1.970 177.479 175.800 -0.485 0.000 1.104 619 F CA 2.133 59.560 58.000 -0.955 0.000 1.232 619 F CB -0.343 37.869 39.000 -1.314 0.000 0.987 619 F HN 0.211 nan 8.300 nan 0.000 0.475 620 N N -0.199 118.189 118.700 -0.520 0.000 2.244 620 N HA -0.129 4.635 4.740 0.040 0.000 0.183 620 N C 1.815 177.114 175.510 -0.352 0.000 1.016 620 N CA 1.832 54.645 53.050 -0.395 0.000 0.866 620 N CB -0.812 37.603 38.487 -0.120 0.000 0.980 620 N HN 0.333 nan 8.380 nan 0.000 0.430 621 T N 0.910 115.240 114.554 -0.372 0.000 2.746 621 T HA -0.050 4.325 4.350 0.040 0.000 0.267 621 T C 1.978 176.529 174.700 -0.249 0.000 1.039 621 T CA 1.369 63.297 62.100 -0.286 0.000 1.142 621 T CB -0.292 68.382 68.868 -0.324 0.000 0.866 621 T HN 0.322 nan 8.240 nan 0.000 0.444 622 A N 1.320 123.966 122.820 -0.290 0.000 1.930 622 A HA -0.126 4.218 4.320 0.040 0.000 0.217 622 A C 2.340 179.750 177.584 -0.291 0.000 1.175 622 A CA 1.391 53.289 52.037 -0.232 0.000 0.627 622 A CB -0.624 18.269 19.000 -0.177 0.000 0.815 622 A HN 0.386 nan 8.150 nan 0.000 0.443 623 Q N -0.250 119.239 119.800 -0.517 0.000 2.084 623 Q HA -0.207 4.157 4.340 0.040 0.000 0.202 623 Q C 2.258 178.111 176.000 -0.246 0.000 0.978 623 Q CA 2.008 57.482 55.803 -0.548 0.000 0.844 623 Q CB -0.753 27.407 28.738 -0.963 0.000 0.898 623 Q HN 0.649 nan 8.270 nan 0.000 0.426 624 C N 0.347 119.549 119.300 -0.164 0.000 2.429 624 C HA -0.151 4.333 4.460 0.040 0.000 0.277 624 C C 2.852 177.858 174.990 0.027 0.000 1.262 624 C CA 1.248 60.268 59.018 0.002 0.000 1.733 624 C CB -0.986 26.776 27.740 0.036 0.000 2.010 624 C HN 0.673 nan 8.230 nan 0.000 0.483 625 M N 0.039 119.617 119.600 -0.036 0.000 2.065 625 M HA -0.103 4.401 4.480 0.040 0.000 0.259 625 M C 1.816 178.108 176.300 -0.013 0.000 1.069 625 M CA 2.099 57.383 55.300 -0.028 0.000 1.110 625 M CB -1.226 31.337 32.600 -0.062 0.000 1.328 625 M HN 0.496 nan 8.290 nan 0.000 0.405 626 F N 0.347 120.198 119.950 -0.166 0.000 2.091 626 F HA -0.207 4.340 4.527 0.034 0.000 0.299 626 F C 2.095 177.790 175.800 -0.176 0.000 1.103 626 F CA 2.171 60.067 58.000 -0.172 0.000 1.228 626 F CB -0.703 38.165 39.000 -0.220 0.000 0.984 626 F HN 0.241 nan 8.300 nan 0.000 0.477 627 A N 0.265 123.020 122.820 -0.109 0.000 1.902 627 A HA -0.096 4.248 4.320 0.040 0.000 0.217 627 A C 2.379 179.741 177.584 -0.370 0.000 1.181 627 A CA 1.814 53.624 52.037 -0.378 0.000 0.623 627 A CB -1.584 17.112 19.000 -0.506 0.000 0.818 627 A HN 0.527 nan 8.150 nan 0.000 0.443 628 A N -0.281 122.544 122.820 0.008 0.000 1.902 628 A HA -0.049 4.295 4.320 0.040 0.000 0.217 628 A C 2.167 179.777 177.584 0.043 0.000 1.181 628 A CA 1.537 53.700 52.037 0.212 0.000 0.623 628 A CB -0.608 18.525 19.000 0.222 0.000 0.818 628 A HN 0.478 nan 8.150 nan 0.000 0.443 629 L N -1.134 120.036 121.223 -0.088 0.000 2.093 629 L HA -0.160 4.204 4.340 0.040 0.000 0.208 629 L C 2.532 179.280 176.870 -0.204 0.000 1.085 629 L CA 1.173 55.937 54.840 -0.127 0.000 0.755 629 L CB -0.353 41.599 42.059 -0.179 0.000 0.904 629 L HN 0.237 nan 8.230 nan 0.000 0.435 630 K N 0.016 120.197 120.400 -0.365 0.000 2.065 630 K HA 0.142 4.486 4.320 0.040 0.000 0.211 630 K C 2.166 178.637 176.600 -0.215 0.000 1.025 630 K CA 1.166 57.234 56.287 -0.365 0.000 0.948 630 K CB -0.849 31.282 32.500 -0.614 0.000 0.798 630 K HN 0.085 nan 8.250 nan 0.000 0.450 631 A N 1.102 123.760 122.820 -0.271 0.000 1.933 631 A HA -0.081 4.263 4.320 0.040 0.000 0.218 631 A C 2.241 179.839 177.584 0.023 0.000 1.175 631 A CA 2.205 54.135 52.037 -0.178 0.000 0.628 631 A CB -1.093 17.667 19.000 -0.400 0.000 0.814 631 A HN 0.453 nan 8.150 nan 0.000 0.444 632 G N -1.604 107.264 108.800 0.113 0.000 2.813 632 G HA2 0.137 4.122 3.960 0.040 0.000 0.209 632 G HA3 0.137 4.122 3.960 0.040 0.000 0.209 632 G C 0.686 175.677 174.900 0.151 0.000 1.150 632 G CA 0.530 45.808 45.100 0.297 0.000 0.785 632 G HN 0.537 nan 8.290 nan 0.000 0.535 633 K N -0.948 119.488 120.400 0.060 0.000 3.129 633 K HA -0.173 4.171 4.320 0.040 0.000 0.273 633 K C 1.122 177.754 176.600 0.052 0.000 1.123 633 K CA 0.593 56.901 56.287 0.034 0.000 0.800 633 K CB -1.715 30.808 32.500 0.039 0.000 1.238 633 K HN 0.442 nan 8.250 nan 0.000 0.492 634 I N 0.263 120.877 120.570 0.073 0.000 2.876 634 I HA -0.198 3.996 4.170 0.040 0.000 0.264 634 I C 2.700 178.859 176.117 0.069 0.000 1.204 634 I CA 0.752 62.120 61.300 0.113 0.000 1.485 634 I CB -0.141 37.978 38.000 0.199 0.000 1.103 634 I HN 0.336 nan 8.210 nan 0.000 0.446 635 Q N 1.837 121.645 119.800 0.014 0.000 2.045 635 Q HA -0.273 4.092 4.340 0.040 0.000 0.206 635 Q C 1.648 177.656 176.000 0.014 0.000 0.991 635 Q CA 2.231 58.031 55.803 -0.004 0.000 0.851 635 Q CB -0.149 28.558 28.738 -0.052 0.000 0.911 635 Q HN 0.571 nan 8.270 nan 0.000 0.418 636 N N -0.497 118.208 118.700 0.007 0.000 2.520 636 N HA -0.095 4.669 4.740 0.040 0.000 0.185 636 N C 0.968 176.486 175.510 0.013 0.000 1.068 636 N CA 0.486 53.541 53.050 0.008 0.000 0.911 636 N CB 0.115 38.602 38.487 0.000 0.000 0.961 636 N HN 0.225 nan 8.380 nan 0.000 0.446 637 K N 0.295 120.709 120.400 0.024 0.000 2.426 637 K HA 0.143 4.487 4.320 0.040 0.000 0.193 637 K C 0.184 176.806 176.600 0.038 0.000 1.028 637 K CA 0.416 56.713 56.287 0.017 0.000 1.047 637 K CB 0.465 32.968 32.500 0.004 0.000 0.821 637 K HN 0.128 nan 8.250 nan 0.000 0.513 638 L N 0.485 121.741 121.223 0.055 0.000 2.323 638 L HA 0.283 4.647 4.340 0.040 0.000 0.265 638 L C 0.545 177.446 176.870 0.052 0.000 1.012 638 L CA -1.116 53.765 54.840 0.068 0.000 0.820 638 L CB 1.756 43.868 42.059 0.089 0.000 1.334 638 L HN -0.009 nan 8.230 nan 0.000 0.427 639 T N -4.024 110.563 114.554 0.055 0.000 2.828 639 T HA 0.097 4.471 4.350 0.040 0.000 0.290 639 T C 0.558 175.308 174.700 0.083 0.000 1.019 639 T CA -0.578 61.558 62.100 0.061 0.000 1.031 639 T CB 1.019 69.922 68.868 0.060 0.000 1.001 639 T HN 0.507 nan 8.240 nan 0.000 0.531 640 D N 0.319 120.789 120.400 0.115 0.000 2.123 640 D HA -0.066 4.598 4.640 0.040 0.000 0.196 640 D C 1.967 178.405 176.300 0.230 0.000 0.992 640 D CA 0.777 54.892 54.000 0.192 0.000 0.833 640 D CB -0.290 40.654 40.800 0.239 0.000 0.954 640 D HN 0.264 nan 8.370 nan 0.000 0.455 641 L N 1.060 122.385 121.223 0.171 0.000 2.056 641 L HA -0.096 4.268 4.340 0.040 0.000 0.207 641 L C 2.170 179.041 176.870 0.001 0.000 1.078 641 L CA 1.386 56.251 54.840 0.042 0.000 0.749 641 L CB -0.924 41.149 42.059 0.024 0.000 0.901 641 L HN 0.075 nan 8.230 nan 0.000 0.433 642 E N -0.538 119.679 120.200 0.028 0.000 2.077 642 E HA -0.213 4.161 4.350 0.040 0.000 0.193 642 E C 2.321 178.927 176.600 0.009 0.000 0.989 642 E CA 1.190 57.599 56.400 0.015 0.000 0.800 642 E CB -0.131 29.591 29.700 0.036 0.000 0.746 642 E HN 0.431 nan 8.360 nan 0.000 0.452 643 I N 0.644 121.234 120.570 0.032 0.000 2.179 643 I HA -0.251 3.944 4.170 0.040 0.000 0.242 643 I C 2.440 178.553 176.117 -0.006 0.000 1.088 643 I CA 0.494 61.805 61.300 0.020 0.000 1.357 643 I CB -0.157 37.870 38.000 0.045 0.000 1.051 643 I HN 0.141 nan 8.210 nan 0.000 0.409 644 L N 1.248 122.480 121.223 0.015 0.000 2.012 644 L HA -0.215 4.149 4.340 0.040 0.000 0.210 644 L C 2.528 179.360 176.870 -0.064 0.000 1.073 644 L CA 2.311 57.129 54.840 -0.036 0.000 0.748 644 L CB -0.745 41.220 42.059 -0.158 0.000 0.891 644 L HN 0.204 nan 8.230 nan 0.000 0.431 645 A N -0.778 122.005 122.820 -0.061 0.000 1.898 645 A HA -0.118 4.227 4.320 0.040 0.000 0.216 645 A C 2.259 179.832 177.584 -0.018 0.000 1.181 645 A CA 1.794 53.806 52.037 -0.042 0.000 0.620 645 A CB -0.847 18.123 19.000 -0.049 0.000 0.819 645 A HN 0.506 nan 8.150 nan 0.000 0.442 646 L N -1.128 120.074 121.223 -0.034 0.000 2.046 646 L HA -0.163 4.201 4.340 0.040 0.000 0.208 646 L C 2.552 179.401 176.870 -0.036 0.000 1.077 646 L CA 1.140 55.955 54.840 -0.042 0.000 0.747 646 L CB -0.459 41.568 42.059 -0.054 0.000 0.896 646 L HN 0.456 nan 8.230 nan 0.000 0.432 647 L N -0.052 121.131 121.223 -0.067 0.000 2.056 647 L HA -0.172 4.192 4.340 0.040 0.000 0.207 647 L C 2.298 179.185 176.870 0.028 0.000 1.078 647 L CA 1.685 56.459 54.840 -0.111 0.000 0.749 647 L CB -0.283 41.571 42.059 -0.341 0.000 0.901 647 L HN 0.078 nan 8.230 nan 0.000 0.433 648 I N -0.533 120.091 120.570 0.090 0.000 2.226 648 I HA -0.303 3.891 4.170 0.040 0.000 0.245 648 I C 2.580 178.885 176.117 0.312 0.000 1.100 648 I CA 1.184 62.669 61.300 0.308 0.000 1.374 648 I CB -0.638 37.475 38.000 0.190 0.000 1.057 648 I HN 0.359 nan 8.210 nan 0.000 0.413 649 A N 0.797 123.723 122.820 0.178 0.000 1.877 649 A HA -0.194 4.150 4.320 0.040 0.000 0.216 649 A C 2.569 180.265 177.584 0.186 0.000 1.186 649 A CA 1.948 54.085 52.037 0.166 0.000 0.620 649 A CB -0.961 18.082 19.000 0.071 0.000 0.822 649 A HN 0.429 nan 8.150 nan 0.000 0.443 650 A N -0.264 122.619 122.820 0.104 0.000 1.892 650 A HA -0.128 4.216 4.320 0.040 0.000 0.218 650 A C 2.181 179.910 177.584 0.242 0.000 1.188 650 A CA 1.724 53.806 52.037 0.076 0.000 0.631 650 A CB -0.701 18.277 19.000 -0.037 0.000 0.822 650 A HN 0.490 nan 8.150 nan 0.000 0.447 651 L N -0.610 120.763 121.223 0.249 0.000 2.141 651 L HA -0.093 4.271 4.340 0.040 0.000 0.209 651 L C 2.264 179.350 176.870 0.359 0.000 1.094 651 L CA 1.378 56.400 54.840 0.303 0.000 0.763 651 L CB -0.135 42.201 42.059 0.462 0.000 0.908 651 L HN 0.302 nan 8.230 nan 0.000 0.437 652 S N -1.784 114.122 115.700 0.342 0.000 2.535 652 S HA -0.021 4.473 4.470 0.040 0.000 0.214 652 S C 1.689 176.393 174.600 0.174 0.000 0.980 652 S CA -0.215 58.139 58.200 0.257 0.000 0.907 652 S CB -0.218 63.145 63.200 0.272 0.000 0.790 652 S HN 0.548 nan 8.310 nan 0.000 0.510 653 H N 0.579 119.732 119.070 0.138 0.000 2.521 653 H HA 0.110 4.690 4.556 0.040 0.000 0.286 653 H C -0.178 175.076 175.328 -0.122 0.000 1.034 653 H CA 1.002 57.090 56.048 0.067 0.000 1.278 653 H CB -0.030 29.763 29.762 0.052 0.000 1.386 653 H HN 0.191 nan 8.280 nan 0.000 0.567 654 D N 0.903 120.890 120.400 -0.688 0.000 2.571 654 D HA 0.212 4.876 4.640 0.040 0.000 0.239 654 D C 0.200 176.129 176.300 -0.618 0.000 1.267 654 D CA -0.331 53.116 54.000 -0.922 0.000 0.823 654 D CB 0.442 41.061 40.800 -0.300 0.000 1.056 654 D HN 0.246 nan 8.370 nan 0.000 0.494 655 L N 1.125 122.020 121.223 -0.546 0.000 2.578 655 L HA -0.071 4.293 4.340 0.040 0.000 0.279 655 L C 0.943 177.668 176.870 -0.241 0.000 1.227 655 L CA 0.514 54.940 54.840 -0.690 0.000 0.900 655 L CB 0.172 41.984 42.059 -0.411 0.000 1.144 655 L HN 0.055 nan 8.230 nan 0.000 0.496 656 D N 0.984 121.210 120.400 -0.290 0.000 2.837 656 D HA -0.285 4.380 4.640 0.040 0.000 0.230 656 D C 0.285 176.718 176.300 0.221 0.000 1.152 656 D CA 0.836 54.846 54.000 0.017 0.000 0.736 656 D CB -1.209 39.642 40.800 0.085 0.000 1.084 656 D HN 0.653 nan 8.370 nan 0.000 0.429 657 H N -0.504 118.663 119.070 0.161 0.000 3.004 657 H HA 0.156 4.737 4.556 0.042 0.000 0.316 657 H C -1.215 174.203 175.328 0.150 0.000 1.014 657 H CA -0.553 55.637 56.048 0.237 0.000 1.454 657 H CB 1.067 30.920 29.762 0.150 0.000 1.472 657 H HN 0.044 nan 8.280 nan 0.000 0.571 658 P HA 0.068 nan 4.420 nan 0.000 0.245 658 P C 0.512 177.937 177.300 0.208 0.000 1.212 658 P CA 1.144 64.346 63.100 0.170 0.000 0.774 658 P CB 0.430 32.171 31.700 0.069 0.000 0.999 659 G N -0.160 108.896 108.800 0.426 0.000 2.143 659 G HA2 -0.167 3.817 3.960 0.040 0.000 0.248 659 G HA3 -0.167 3.817 3.960 0.040 0.000 0.248 659 G C 0.065 175.046 174.900 0.134 0.000 0.991 659 G CA 0.183 45.431 45.100 0.246 0.000 0.689 659 G HN 0.576 nan 8.290 nan 0.000 0.522 660 V N -2.542 117.455 119.914 0.139 0.000 3.130 660 V HA 0.965 5.109 4.120 0.040 0.000 0.310 660 V C 0.479 176.669 176.094 0.161 0.000 1.158 660 V CA -0.136 62.158 62.300 -0.009 0.000 1.029 660 V CB 1.569 33.138 31.823 -0.423 0.000 1.057 660 V HN 1.383 nan 8.190 nan 0.000 0.436 661 S N 1.099 116.919 115.700 0.199 0.000 2.669 661 S HA 0.343 4.837 4.470 0.040 0.000 0.270 661 S C 0.740 175.460 174.600 0.200 0.000 1.225 661 S CA -0.255 58.083 58.200 0.230 0.000 0.991 661 S CB 0.757 64.097 63.200 0.233 0.000 0.987 661 S HN 0.795 nan 8.310 nan 0.000 0.552 662 N N 1.036 119.826 118.700 0.150 0.000 2.104 662 N HA -0.150 4.615 4.740 0.040 0.000 0.190 662 N C 1.763 177.350 175.510 0.128 0.000 1.024 662 N CA 1.690 54.810 53.050 0.117 0.000 0.853 662 N CB -0.745 37.801 38.487 0.100 0.000 1.008 662 N HN 0.657 nan 8.380 nan 0.000 0.424 663 Q N -0.125 119.757 119.800 0.137 0.000 2.096 663 Q HA -0.056 4.308 4.340 0.040 0.000 0.204 663 Q C 1.827 177.904 176.000 0.130 0.000 0.982 663 Q CA 1.048 56.919 55.803 0.113 0.000 0.850 663 Q CB -0.463 28.338 28.738 0.105 0.000 0.901 663 Q HN 0.398 nan 8.270 nan 0.000 0.422 664 F N 0.347 120.327 119.950 0.050 0.000 2.134 664 F HA -0.166 4.386 4.527 0.041 0.000 0.299 664 F C 1.559 177.379 175.800 0.033 0.000 1.097 664 F CA 1.186 59.215 58.000 0.048 0.000 1.264 664 F CB -0.049 38.992 39.000 0.069 0.000 1.001 664 F HN 0.008 nan 8.300 nan 0.000 0.479 665 L N -0.194 121.167 121.223 0.229 0.000 2.083 665 L HA -0.244 4.120 4.340 0.040 0.000 0.209 665 L C 2.426 179.293 176.870 -0.005 0.000 1.083 665 L CA 1.382 56.288 54.840 0.109 0.000 0.752 665 L CB -0.687 41.437 42.059 0.109 0.000 0.899 665 L HN 0.207 nan 8.230 nan 0.000 0.433 666 I N -0.044 120.529 120.570 0.005 0.000 2.202 666 I HA -0.272 3.922 4.170 0.040 0.000 0.242 666 I C 2.035 178.110 176.117 -0.069 0.000 1.091 666 I CA 1.144 62.434 61.300 -0.017 0.000 1.368 666 I CB -0.338 37.667 38.000 0.009 0.000 1.058 666 I HN 0.327 nan 8.210 nan 0.000 0.410 667 N N 0.151 118.781 118.700 -0.116 0.000 2.459 667 N HA -0.083 4.681 4.740 0.040 0.000 0.181 667 N C 1.447 176.815 175.510 -0.236 0.000 1.046 667 N CA 1.572 54.524 53.050 -0.163 0.000 0.904 667 N CB -0.306 38.077 38.487 -0.174 0.000 0.964 667 N HN 0.441 nan 8.380 nan 0.000 0.444 668 T N -2.118 112.249 114.554 -0.313 0.000 3.214 668 T HA 0.174 4.548 4.350 0.040 0.000 0.264 668 T C 0.061 174.675 174.700 -0.142 0.000 1.012 668 T CA -0.564 61.364 62.100 -0.287 0.000 0.901 668 T CB -0.148 68.446 68.868 -0.456 0.000 1.070 668 T HN -0.025 nan 8.240 nan 0.000 0.561 669 N N 0.884 119.520 118.700 -0.107 0.000 2.758 669 N HA -0.153 4.611 4.740 0.040 0.000 0.248 669 N C -0.088 175.390 175.510 -0.054 0.000 1.076 669 N CA 0.911 53.920 53.050 -0.068 0.000 0.696 669 N CB -1.929 36.522 38.487 -0.061 0.000 0.979 669 N HN 0.662 nan 8.380 nan 0.000 0.550 670 S N -0.217 115.456 115.700 -0.046 0.000 2.537 670 S HA 0.004 4.498 4.470 0.040 0.000 0.286 670 S C 1.498 176.069 174.600 -0.048 0.000 1.299 670 S CA 0.059 58.240 58.200 -0.033 0.000 1.067 670 S CB 1.016 64.210 63.200 -0.010 0.000 0.864 670 S HN 0.381 nan 8.310 nan 0.000 0.494 671 E N 2.965 123.130 120.200 -0.059 0.000 2.130 671 E HA -0.186 4.188 4.350 0.040 0.000 0.196 671 E C 1.425 177.951 176.600 -0.124 0.000 0.998 671 E CA 1.369 57.718 56.400 -0.084 0.000 0.806 671 E CB -0.110 29.544 29.700 -0.077 0.000 0.738 671 E HN 0.742 nan 8.360 nan 0.000 0.459 672 L N 0.671 121.838 121.223 -0.093 0.000 2.046 672 L HA -0.140 4.224 4.340 0.040 0.000 0.208 672 L C 2.458 179.321 176.870 -0.011 0.000 1.077 672 L CA 1.908 56.714 54.840 -0.057 0.000 0.747 672 L CB -0.965 41.129 42.059 0.059 0.000 0.896 672 L HN 0.167 nan 8.230 nan 0.000 0.432 673 A N -0.970 121.857 122.820 0.012 0.000 1.933 673 A HA -0.169 4.175 4.320 0.040 0.000 0.218 673 A C 2.277 179.845 177.584 -0.026 0.000 1.175 673 A CA 1.528 53.586 52.037 0.034 0.000 0.628 673 A CB -0.741 18.270 19.000 0.018 0.000 0.814 673 A HN 0.306 nan 8.150 nan 0.000 0.444 674 L N -0.607 120.569 121.223 -0.078 0.000 2.027 674 L HA -0.108 4.257 4.340 0.040 0.000 0.206 674 L C 2.601 179.372 176.870 -0.165 0.000 1.074 674 L CA 2.114 56.895 54.840 -0.098 0.000 0.745 674 L CB -0.584 41.419 42.059 -0.094 0.000 0.898 674 L HN 0.436 nan 8.230 nan 0.000 0.433 675 M N -1.927 117.492 119.600 -0.302 0.000 2.106 675 M HA -0.267 4.238 4.480 0.040 0.000 0.259 675 M C 1.090 177.078 176.300 -0.520 0.000 1.068 675 M CA 1.972 56.958 55.300 -0.523 0.000 1.100 675 M CB -0.351 31.703 32.600 -0.910 0.000 1.351 675 M HN 0.207 nan 8.290 nan 0.000 0.404 676 Y N 0.132 120.382 120.300 -0.083 0.000 2.658 676 Y HA 0.177 4.751 4.550 0.041 0.000 0.276 676 Y C 0.444 176.281 175.900 -0.106 0.000 1.167 676 Y CA -0.615 57.391 58.100 -0.157 0.000 1.230 676 Y CB -0.732 37.619 38.460 -0.181 0.000 1.144 676 Y HN 0.458 nan 8.280 nan 0.000 0.529 677 N N -0.431 118.275 118.700 0.010 0.000 2.707 677 N HA -0.322 4.442 4.740 0.040 0.000 0.253 677 N C -0.636 174.897 175.510 0.039 0.000 0.998 677 N CA 1.364 54.420 53.050 0.011 0.000 0.751 677 N CB -2.073 36.415 38.487 0.001 0.000 0.920 677 N HN 0.455 nan 8.380 nan 0.000 0.539 678 D N -2.975 117.460 120.400 0.059 0.000 3.077 678 D HA -0.202 4.463 4.640 0.040 0.000 0.217 678 D C -0.894 175.457 176.300 0.086 0.000 1.162 678 D CA 1.599 55.639 54.000 0.066 0.000 0.943 678 D CB -1.197 39.627 40.800 0.039 0.000 1.122 678 D HN 0.885 nan 8.370 nan 0.000 0.413 679 E N 0.171 120.436 120.200 0.109 0.000 2.113 679 E HA 0.440 4.814 4.350 0.040 0.000 0.273 679 E C -0.345 176.375 176.600 0.200 0.000 0.924 679 E CA -0.457 56.018 56.400 0.125 0.000 0.764 679 E CB 1.248 31.014 29.700 0.110 0.000 1.104 679 E HN 0.039 nan 8.360 nan 0.000 0.406 680 S N 2.378 118.168 115.700 0.151 0.000 3.910 680 S HA -0.229 4.265 4.470 0.040 0.000 0.807 680 S C 1.225 175.912 174.600 0.144 0.000 1.063 680 S CA 0.307 58.580 58.200 0.122 0.000 1.185 680 S CB -0.641 62.587 63.200 0.048 0.000 1.659 680 S HN 0.789 nan 8.310 nan 0.000 0.369 681 L N 1.514 122.678 121.223 -0.097 0.000 2.863 681 L HA -0.436 3.929 4.340 0.040 0.000 0.197 681 L C 2.270 178.783 176.870 -0.594 0.000 1.162 681 L CA 2.526 57.156 54.840 -0.349 0.000 0.814 681 L CB -0.749 41.136 42.059 -0.289 0.000 0.969 681 L HN 0.749 nan 8.230 nan 0.000 0.434 682 E N -1.567 118.483 120.200 -0.250 0.000 2.152 682 E HA -0.120 4.254 4.350 0.040 0.000 0.192 682 E C 1.973 178.444 176.600 -0.215 0.000 0.983 682 E CA 1.009 57.338 56.400 -0.118 0.000 0.818 682 E CB -0.161 29.515 29.700 -0.040 0.000 0.758 682 E HN 0.561 nan 8.360 nan 0.000 0.467 683 H N -0.776 118.126 119.070 -0.279 0.000 2.387 683 H HA -0.125 4.456 4.556 0.041 0.000 0.299 683 H C 2.031 177.151 175.328 -0.347 0.000 1.090 683 H CA 1.765 57.544 56.048 -0.449 0.000 1.332 683 H CB -0.126 28.948 29.762 -1.147 0.000 1.386 683 H HN 0.285 nan 8.280 nan 0.000 0.516 684 H N 0.525 119.398 119.070 -0.328 0.000 2.357 684 H HA -0.109 4.472 4.556 0.040 0.000 0.301 684 H C 2.134 177.410 175.328 -0.086 0.000 1.082 684 H CA 1.638 57.591 56.048 -0.159 0.000 1.342 684 H CB -0.020 29.639 29.762 -0.173 0.000 1.389 684 H HN 0.334 nan 8.280 nan 0.000 0.511 685 H N -1.082 117.931 119.070 -0.095 0.000 2.353 685 H HA -0.136 4.445 4.556 0.042 0.000 0.300 685 H C 2.091 177.394 175.328 -0.041 0.000 1.090 685 H CA 1.353 57.329 56.048 -0.120 0.000 1.327 685 H CB -0.933 28.822 29.762 -0.011 0.000 1.383 685 H HN 0.402 nan 8.280 nan 0.000 0.508 686 F N 2.089 122.030 119.950 -0.015 0.000 2.134 686 F HA -0.160 4.391 4.527 0.040 0.000 0.299 686 F C 2.196 177.983 175.800 -0.022 0.000 1.097 686 F CA 1.656 59.643 58.000 -0.021 0.000 1.264 686 F CB -0.426 38.538 39.000 -0.060 0.000 1.001 686 F HN 0.063 nan 8.300 nan 0.000 0.479 687 D N -0.492 119.805 120.400 -0.172 0.000 2.116 687 D HA -0.223 4.441 4.640 0.040 0.000 0.193 687 D C 2.104 178.267 176.300 -0.228 0.000 0.998 687 D CA 1.656 55.531 54.000 -0.209 0.000 0.836 687 D CB -0.147 40.645 40.800 -0.015 0.000 0.951 687 D HN 0.288 nan 8.370 nan 0.000 0.449 688 Q N -0.154 119.496 119.800 -0.250 0.000 2.084 688 Q HA -0.133 4.231 4.340 0.040 0.000 0.202 688 Q C 2.535 178.450 176.000 -0.141 0.000 0.978 688 Q CA 1.009 56.680 55.803 -0.220 0.000 0.844 688 Q CB -1.051 27.506 28.738 -0.301 0.000 0.898 688 Q HN 0.484 nan 8.270 nan 0.000 0.426 689 C N 0.589 119.825 119.300 -0.107 0.000 2.413 689 C HA -0.168 4.316 4.460 0.040 0.000 0.277 689 C C 2.659 177.634 174.990 -0.025 0.000 1.228 689 C CA 0.613 59.628 59.018 -0.005 0.000 1.731 689 C CB -1.066 26.726 27.740 0.087 0.000 2.042 689 C HN 0.376 nan 8.230 nan 0.000 0.468 690 L N 0.836 121.936 121.223 -0.205 0.000 2.012 690 L HA -0.154 4.210 4.340 0.040 0.000 0.210 690 L C 2.605 179.438 176.870 -0.061 0.000 1.073 690 L CA 2.316 57.047 54.840 -0.181 0.000 0.748 690 L CB -1.158 40.681 42.059 -0.367 0.000 0.891 690 L HN 0.433 nan 8.230 nan 0.000 0.431 691 M N -0.916 118.636 119.600 -0.079 0.000 2.108 691 M HA -0.238 4.266 4.480 0.040 0.000 0.261 691 M C 2.305 178.607 176.300 0.003 0.000 1.066 691 M CA 1.989 57.266 55.300 -0.038 0.000 1.107 691 M CB -0.475 32.092 32.600 -0.056 0.000 1.356 691 M HN 0.238 nan 8.290 nan 0.000 0.406 692 I N -0.001 120.578 120.570 0.016 0.000 2.286 692 I HA -0.302 3.892 4.170 0.040 0.000 0.245 692 I C 2.294 178.532 176.117 0.202 0.000 1.104 692 I CA 0.748 62.084 61.300 0.060 0.000 1.397 692 I CB -0.425 37.562 38.000 -0.022 0.000 1.072 692 I HN 0.270 nan 8.210 nan 0.000 0.417 693 L N 0.698 122.067 121.223 0.244 0.000 2.187 693 L HA -0.202 4.162 4.340 0.040 0.000 0.213 693 L C 1.808 178.758 176.870 0.134 0.000 1.100 693 L CA 1.153 56.130 54.840 0.228 0.000 0.765 693 L CB -0.519 41.646 42.059 0.176 0.000 0.904 693 L HN 0.364 nan 8.230 nan 0.000 0.437 694 N N -1.073 117.683 118.700 0.094 0.000 2.353 694 N HA 0.028 4.792 4.740 0.040 0.000 0.185 694 N C 0.386 175.922 175.510 0.042 0.000 1.098 694 N CA 0.126 53.211 53.050 0.058 0.000 0.872 694 N CB 0.363 38.875 38.487 0.041 0.000 0.970 694 N HN 0.072 nan 8.380 nan 0.000 0.467 695 S N 2.601 118.333 115.700 0.054 0.000 2.533 695 S HA 0.166 4.660 4.470 0.040 0.000 0.282 695 S C -2.313 172.306 174.600 0.033 0.000 1.304 695 S CA -0.750 57.471 58.200 0.035 0.000 1.063 695 S CB 0.849 64.068 63.200 0.031 0.000 0.881 695 S HN 0.081 nan 8.310 nan 0.000 0.493 696 P HA 0.091 nan 4.420 nan 0.000 0.261 696 P C 0.989 178.297 177.300 0.014 0.000 1.173 696 P CA 1.057 64.163 63.100 0.010 0.000 0.760 696 P CB 0.103 31.804 31.700 0.002 0.000 0.783 697 G N 3.314 112.122 108.800 0.014 0.000 2.205 697 G HA2 -0.304 3.681 3.960 0.040 0.000 0.261 697 G HA3 -0.304 3.681 3.960 0.040 0.000 0.261 697 G C 0.736 175.656 174.900 0.033 0.000 0.980 697 G CA 0.298 45.406 45.100 0.014 0.000 0.632 697 G HN 0.556 nan 8.290 nan 0.000 0.533 698 N N 0.120 118.858 118.700 0.064 0.000 2.187 698 N HA 0.241 5.006 4.740 0.040 0.000 0.212 698 N C 0.622 176.208 175.510 0.125 0.000 1.152 698 N CA -0.022 53.116 53.050 0.146 0.000 0.872 698 N CB 0.524 39.132 38.487 0.201 0.000 1.025 698 N HN 0.499 nan 8.380 nan 0.000 0.514 699 Q N 1.298 121.122 119.800 0.041 0.000 3.026 699 Q HA 0.172 4.536 4.340 0.040 0.000 0.258 699 Q C 1.025 176.988 176.000 -0.062 0.000 1.388 699 Q CA -0.134 55.671 55.803 0.002 0.000 1.000 699 Q CB -0.195 28.542 28.738 -0.001 0.000 1.634 699 Q HN 0.591 nan 8.270 nan 0.000 0.571 700 I N -2.507 117.960 120.570 -0.172 0.000 2.916 700 I HA -0.159 4.035 4.170 0.040 0.000 0.267 700 I C 0.890 176.913 176.117 -0.157 0.000 1.263 700 I CA 1.090 62.241 61.300 -0.249 0.000 1.471 700 I CB -0.007 37.659 38.000 -0.557 0.000 1.089 700 I HN 0.374 nan 8.210 nan 0.000 0.468 701 L N 1.246 122.416 121.223 -0.088 0.000 2.667 701 L HA 0.164 4.529 4.340 0.040 0.000 0.232 701 L C 2.336 179.223 176.870 0.027 0.000 1.138 701 L CA 0.341 55.186 54.840 0.007 0.000 0.921 701 L CB -0.111 42.027 42.059 0.132 0.000 1.180 701 L HN 0.354 nan 8.230 nan 0.000 0.487 702 S N -0.459 115.227 115.700 -0.024 0.000 2.442 702 S HA -0.107 4.387 4.470 0.040 0.000 0.236 702 S C 1.890 176.472 174.600 -0.030 0.000 1.007 702 S CA 1.027 59.192 58.200 -0.059 0.000 0.965 702 S CB -0.429 62.742 63.200 -0.049 0.000 0.773 702 S HN 0.442 nan 8.310 nan 0.000 0.504 703 G N 0.740 109.552 108.800 0.021 0.000 2.712 703 G HA2 0.278 4.262 3.960 0.040 0.000 0.212 703 G HA3 0.278 4.262 3.960 0.040 0.000 0.212 703 G C 0.445 175.404 174.900 0.099 0.000 1.142 703 G CA -0.303 44.833 45.100 0.061 0.000 0.789 703 G HN 0.467 nan 8.290 nan 0.000 0.535 704 L N 2.097 123.378 121.223 0.097 0.000 2.439 704 L HA 0.231 4.595 4.340 0.040 0.000 0.269 704 L C 1.291 178.217 176.870 0.094 0.000 1.179 704 L CA -0.591 54.328 54.840 0.133 0.000 0.828 704 L CB 1.142 43.276 42.059 0.126 0.000 1.106 704 L HN 0.238 nan 8.230 nan 0.000 0.467 705 S N 2.205 117.972 115.700 0.111 0.000 2.589 705 S HA 0.127 4.621 4.470 0.040 0.000 0.265 705 S C 1.212 175.868 174.600 0.093 0.000 1.342 705 S CA -0.526 57.722 58.200 0.080 0.000 1.005 705 S CB 0.641 63.890 63.200 0.082 0.000 0.909 705 S HN 0.498 nan 8.310 nan 0.000 0.555 706 I N 0.790 121.400 120.570 0.067 0.000 2.208 706 I HA -0.152 4.042 4.170 0.040 0.000 0.245 706 I C 2.576 178.769 176.117 0.127 0.000 1.097 706 I CA 1.441 62.792 61.300 0.085 0.000 1.363 706 I CB -0.402 37.629 38.000 0.050 0.000 1.051 706 I HN 0.651 nan 8.210 nan 0.000 0.413 707 E N 0.696 120.953 120.200 0.094 0.000 2.107 707 E HA -0.164 4.210 4.350 0.040 0.000 0.191 707 E C 2.059 178.710 176.600 0.085 0.000 0.982 707 E CA 0.959 57.409 56.400 0.083 0.000 0.809 707 E CB -0.182 29.556 29.700 0.062 0.000 0.756 707 E HN 0.549 nan 8.360 nan 0.000 0.459 708 E N -0.096 120.163 120.200 0.098 0.000 2.106 708 E HA -0.185 4.189 4.350 0.040 0.000 0.192 708 E C 1.958 178.597 176.600 0.064 0.000 0.984 708 E CA 0.690 57.140 56.400 0.082 0.000 0.806 708 E CB -0.206 29.563 29.700 0.116 0.000 0.750 708 E HN 0.235 nan 8.360 nan 0.000 0.458 709 Y N 2.102 122.393 120.300 -0.015 0.000 2.114 709 Y HA -0.253 4.321 4.550 0.041 0.000 0.284 709 Y C 2.394 178.290 175.900 -0.006 0.000 1.143 709 Y CA 1.963 60.047 58.100 -0.027 0.000 1.135 709 Y CB -0.078 38.374 38.460 -0.012 0.000 0.980 709 Y HN -0.187 nan 8.280 nan 0.000 0.499 710 K N -0.776 119.663 120.400 0.065 0.000 2.044 710 K HA -0.209 4.135 4.320 0.040 0.000 0.210 710 K C 1.975 178.537 176.600 -0.063 0.000 1.049 710 K CA 2.278 58.560 56.287 -0.009 0.000 0.927 710 K CB -0.422 32.115 32.500 0.063 0.000 0.713 710 K HN 0.342 nan 8.250 nan 0.000 0.443 711 T N 0.252 114.786 114.554 -0.032 0.000 2.708 711 T HA -0.120 4.255 4.350 0.040 0.000 0.266 711 T C 1.785 176.441 174.700 -0.074 0.000 1.037 711 T CA 1.935 64.015 62.100 -0.034 0.000 1.146 711 T CB -0.416 68.449 68.868 -0.006 0.000 0.865 711 T HN 0.394 nan 8.240 nan 0.000 0.435 712 T N 2.619 117.102 114.554 -0.118 0.000 2.708 712 T HA 0.023 4.398 4.350 0.040 0.000 0.266 712 T C 1.922 176.528 174.700 -0.156 0.000 1.037 712 T CA 0.603 62.613 62.100 -0.149 0.000 1.146 712 T CB -0.332 68.412 68.868 -0.206 0.000 0.865 712 T HN 0.086 nan 8.240 nan 0.000 0.435 713 L N 1.211 122.289 121.223 -0.242 0.000 2.083 713 L HA -0.048 4.316 4.340 0.040 0.000 0.209 713 L C 2.453 179.295 176.870 -0.048 0.000 1.083 713 L CA 1.748 56.491 54.840 -0.162 0.000 0.752 713 L CB -0.896 40.991 42.059 -0.286 0.000 0.899 713 L HN 0.307 nan 8.230 nan 0.000 0.433 714 K N 0.123 120.479 120.400 -0.073 0.000 2.057 714 K HA -0.160 4.184 4.320 0.040 0.000 0.206 714 K C 2.131 178.677 176.600 -0.091 0.000 1.050 714 K CA 1.164 57.409 56.287 -0.069 0.000 0.935 714 K CB -0.001 32.471 32.500 -0.047 0.000 0.715 714 K HN 0.212 nan 8.250 nan 0.000 0.439 715 I N 0.941 121.466 120.570 -0.074 0.000 2.226 715 I HA -0.290 3.905 4.170 0.040 0.000 0.245 715 I C 2.202 178.273 176.117 -0.077 0.000 1.100 715 I CA 1.108 62.365 61.300 -0.071 0.000 1.374 715 I CB -0.218 37.750 38.000 -0.054 0.000 1.057 715 I HN 0.167 nan 8.210 nan 0.000 0.413 716 I N 0.762 121.303 120.570 -0.048 0.000 2.127 716 I HA -0.358 3.837 4.170 0.040 0.000 0.241 716 I C 2.694 178.764 176.117 -0.078 0.000 1.075 716 I CA 1.568 62.872 61.300 0.007 0.000 1.334 716 I CB -0.457 37.610 38.000 0.112 0.000 1.040 716 I HN 0.217 nan 8.210 nan 0.000 0.405 717 K N 0.917 121.156 120.400 -0.268 0.000 2.020 717 K HA -0.290 4.054 4.320 0.040 0.000 0.212 717 K C 2.157 178.479 176.600 -0.462 0.000 1.050 717 K CA 2.002 57.799 56.287 -0.817 0.000 0.929 717 K CB -0.161 31.769 32.500 -0.951 0.000 0.714 717 K HN 0.374 nan 8.250 nan 0.000 0.443 718 Q N -0.361 119.271 119.800 -0.280 0.000 2.084 718 Q HA -0.142 4.222 4.340 0.040 0.000 0.202 718 Q C 2.145 178.049 176.000 -0.160 0.000 0.978 718 Q CA 1.491 57.177 55.803 -0.195 0.000 0.844 718 Q CB -0.163 28.493 28.738 -0.136 0.000 0.898 718 Q HN 0.463 nan 8.270 nan 0.000 0.426 719 A N 0.929 123.670 122.820 -0.133 0.000 1.877 719 A HA -0.168 4.177 4.320 0.040 0.000 0.216 719 A C 2.037 179.574 177.584 -0.078 0.000 1.186 719 A CA 1.143 53.118 52.037 -0.105 0.000 0.620 719 A CB -0.579 18.375 19.000 -0.076 0.000 0.822 719 A HN 0.294 nan 8.150 nan 0.000 0.443 720 I N -0.399 120.140 120.570 -0.052 0.000 2.252 720 I HA -0.226 3.968 4.170 0.040 0.000 0.245 720 I C 2.351 178.454 176.117 -0.022 0.000 1.102 720 I CA 1.017 62.334 61.300 0.028 0.000 1.385 720 I CB -0.364 37.703 38.000 0.110 0.000 1.064 720 I HN 0.283 nan 8.210 nan 0.000 0.414 721 L N 0.700 121.834 121.223 -0.147 0.000 2.083 721 L HA -0.201 4.163 4.340 0.040 0.000 0.209 721 L C 2.848 179.667 176.870 -0.085 0.000 1.083 721 L CA 1.211 55.946 54.840 -0.176 0.000 0.752 721 L CB -0.727 41.165 42.059 -0.279 0.000 0.899 721 L HN 0.246 nan 8.230 nan 0.000 0.433 722 A N 0.164 122.933 122.820 -0.084 0.000 2.024 722 A HA -0.227 4.117 4.320 0.040 0.000 0.220 722 A C 2.298 179.869 177.584 -0.022 0.000 1.164 722 A CA 2.149 54.149 52.037 -0.063 0.000 0.643 722 A CB -0.917 18.020 19.000 -0.105 0.000 0.806 722 A HN 0.554 nan 8.150 nan 0.000 0.451 723 T N -2.269 112.285 114.554 0.000 0.000 3.160 723 T HA -0.006 4.368 4.350 0.040 0.000 0.257 723 T C 0.513 175.286 174.700 0.122 0.000 1.147 723 T CA 0.501 62.630 62.100 0.049 0.000 1.064 723 T CB -0.460 68.468 68.868 0.100 0.000 0.949 723 T HN 0.339 nan 8.240 nan 0.000 0.526 724 D N 1.205 121.666 120.400 0.102 0.000 2.363 724 D HA 0.090 4.754 4.640 0.040 0.000 0.263 724 D C 1.144 177.528 176.300 0.140 0.000 1.258 724 D CA -0.362 53.709 54.000 0.120 0.000 0.907 724 D CB 0.230 41.076 40.800 0.077 0.000 1.107 724 D HN 0.216 nan 8.370 nan 0.000 0.495 725 L N 3.503 124.833 121.223 0.178 0.000 2.189 725 L HA -0.240 4.125 4.340 0.040 0.000 0.214 725 L C 2.315 179.314 176.870 0.216 0.000 1.097 725 L CA 1.252 56.229 54.840 0.228 0.000 0.764 725 L CB -0.276 41.937 42.059 0.256 0.000 0.900 725 L HN 0.517 nan 8.230 nan 0.000 0.436 726 A N -0.327 122.583 122.820 0.150 0.000 1.908 726 A HA -0.209 4.136 4.320 0.040 0.000 0.218 726 A C 2.069 179.696 177.584 0.072 0.000 1.181 726 A CA 1.504 53.603 52.037 0.102 0.000 0.627 726 A CB -0.459 18.592 19.000 0.086 0.000 0.818 726 A HN 0.282 nan 8.150 nan 0.000 0.445 727 L N -1.904 119.365 121.223 0.075 0.000 2.109 727 L HA -0.063 4.301 4.340 0.040 0.000 0.207 727 L C 2.311 179.202 176.870 0.035 0.000 1.086 727 L CA 1.769 56.633 54.840 0.039 0.000 0.760 727 L CB -1.311 40.763 42.059 0.026 0.000 0.910 727 L HN 0.643 nan 8.230 nan 0.000 0.437 728 Y N -0.018 120.258 120.300 -0.040 0.000 2.114 728 Y HA -0.258 4.318 4.550 0.042 0.000 0.284 728 Y C 2.460 178.318 175.900 -0.071 0.000 1.143 728 Y CA 1.721 59.776 58.100 -0.075 0.000 1.135 728 Y CB -0.178 38.248 38.460 -0.056 0.000 0.980 728 Y HN 0.098 nan 8.280 nan 0.000 0.499 729 I N 0.743 121.170 120.570 -0.238 0.000 2.286 729 I HA -0.308 3.887 4.170 0.040 0.000 0.248 729 I C 2.592 178.575 176.117 -0.223 0.000 1.115 729 I CA 1.752 62.873 61.300 -0.298 0.000 1.392 729 I CB -0.423 37.538 38.000 -0.064 0.000 1.065 729 I HN 0.237 nan 8.210 nan 0.000 0.418 730 K N 0.999 121.323 120.400 -0.128 0.000 2.097 730 K HA -0.117 4.228 4.320 0.040 0.000 0.205 730 K C 2.117 178.647 176.600 -0.117 0.000 1.050 730 K CA 1.336 57.570 56.287 -0.089 0.000 0.938 730 K CB 0.111 32.589 32.500 -0.037 0.000 0.718 730 K HN 0.249 nan 8.250 nan 0.000 0.442 731 R N -0.386 120.019 120.500 -0.159 0.000 2.282 731 R HA 0.068 4.432 4.340 0.040 0.000 0.195 731 R C 2.122 178.279 176.300 -0.238 0.000 0.909 731 R CA 0.204 56.218 56.100 -0.144 0.000 1.039 731 R CB 0.228 30.466 30.300 -0.103 0.000 1.015 731 R HN 0.222 nan 8.270 nan 0.000 0.513 732 R N 0.271 120.510 120.500 -0.435 0.000 2.148 732 R HA 0.015 4.379 4.340 0.040 0.000 0.227 732 R C 1.935 177.797 176.300 -0.730 0.000 1.103 732 R CA 1.483 57.153 56.100 -0.717 0.000 0.983 732 R CB -0.631 28.987 30.300 -1.135 0.000 0.874 732 R HN 0.099 nan 8.270 nan 0.000 0.451 733 G N 1.684 110.260 108.800 -0.374 0.000 2.476 733 G HA2 -0.375 3.610 3.960 0.040 0.000 0.218 733 G HA3 -0.375 3.610 3.960 0.040 0.000 0.218 733 G C 1.337 176.186 174.900 -0.085 0.000 1.164 733 G CA 0.984 45.992 45.100 -0.152 0.000 0.768 733 G HN 0.577 nan 8.290 nan 0.000 0.560 734 E N -0.612 119.552 120.200 -0.060 0.000 2.058 734 E HA -0.188 4.186 4.350 0.040 0.000 0.194 734 E C 2.114 178.759 176.600 0.075 0.000 0.997 734 E CA 1.036 57.456 56.400 0.032 0.000 0.801 734 E CB -0.307 29.441 29.700 0.080 0.000 0.746 734 E HN 0.363 nan 8.360 nan 0.000 0.450 735 F N 0.577 120.425 119.950 -0.170 0.000 2.102 735 F HA -0.160 4.390 4.527 0.038 0.000 0.298 735 F C 1.786 177.543 175.800 -0.071 0.000 1.105 735 F CA 1.632 59.536 58.000 -0.160 0.000 1.239 735 F CB -0.642 38.175 39.000 -0.304 0.000 0.991 735 F HN 0.050 nan 8.300 nan 0.000 0.474 736 F N 0.395 120.245 119.950 -0.167 0.000 2.171 736 F HA -0.178 4.373 4.527 0.040 0.000 0.300 736 F C 2.515 178.181 175.800 -0.223 0.000 1.090 736 F CA 0.932 58.761 58.000 -0.284 0.000 1.293 736 F CB -0.495 38.418 39.000 -0.145 0.000 1.013 736 F HN 0.009 nan 8.300 nan 0.000 0.486 737 E N 0.404 120.635 120.200 0.053 0.000 2.047 737 E HA -0.186 4.188 4.350 0.040 0.000 0.191 737 E C 2.214 178.815 176.600 0.002 0.000 0.987 737 E CA 0.965 57.379 56.400 0.023 0.000 0.799 737 E CB -0.278 29.443 29.700 0.035 0.000 0.752 737 E HN 0.267 nan 8.360 nan 0.000 0.449 738 L N 1.165 122.401 121.223 0.022 0.000 2.012 738 L HA -0.226 4.138 4.340 0.040 0.000 0.210 738 L C 2.339 179.219 176.870 0.017 0.000 1.073 738 L CA 1.362 56.248 54.840 0.076 0.000 0.748 738 L CB -0.809 41.385 42.059 0.224 0.000 0.891 738 L HN 0.187 nan 8.230 nan 0.000 0.431 739 I N -0.784 119.693 120.570 -0.155 0.000 2.252 739 I HA -0.256 3.938 4.170 0.040 0.000 0.245 739 I C 2.663 178.640 176.117 -0.234 0.000 1.102 739 I CA 1.139 62.269 61.300 -0.284 0.000 1.385 739 I CB -0.960 36.679 38.000 -0.602 0.000 1.064 739 I HN 0.365 nan 8.210 nan 0.000 0.414 740 R N 1.448 121.843 120.500 -0.175 0.000 2.120 740 R HA -0.143 4.222 4.340 0.040 0.000 0.234 740 R C 1.770 178.033 176.300 -0.062 0.000 1.123 740 R CA 1.314 57.341 56.100 -0.122 0.000 0.975 740 R CB 0.064 30.315 30.300 -0.082 0.000 0.866 740 R HN 0.267 nan 8.270 nan 0.000 0.446 741 K N 0.334 120.715 120.400 -0.031 0.000 2.417 741 K HA 0.097 4.441 4.320 0.040 0.000 0.196 741 K C -0.228 176.382 176.600 0.016 0.000 1.023 741 K CA 0.013 56.299 56.287 -0.002 0.000 1.122 741 K CB 0.349 32.856 32.500 0.011 0.000 0.850 741 K HN 0.231 nan 8.250 nan 0.000 0.521 742 N N 1.869 120.581 118.700 0.020 0.000 2.727 742 N HA -0.218 4.546 4.740 0.040 0.000 0.249 742 N C -0.052 175.501 175.510 0.072 0.000 1.048 742 N CA 0.914 53.999 53.050 0.059 0.000 0.714 742 N CB -1.128 37.390 38.487 0.052 0.000 0.959 742 N HN 0.499 nan 8.380 nan 0.000 0.544 743 Q N -1.144 118.709 119.800 0.088 0.000 2.217 743 Q HA 0.185 4.550 4.340 0.040 0.000 0.217 743 Q C 0.107 176.181 176.000 0.123 0.000 0.844 743 Q CA -0.326 55.529 55.803 0.086 0.000 0.957 743 Q CB 0.478 29.260 28.738 0.074 0.000 1.127 743 Q HN 0.381 nan 8.270 nan 0.000 0.503 744 F N 2.655 122.616 119.950 0.019 0.000 2.504 744 F HA 0.209 4.760 4.527 0.041 0.000 0.369 744 F C -0.166 175.657 175.800 0.038 0.000 1.082 744 F CA -0.231 57.792 58.000 0.037 0.000 1.216 744 F CB 0.471 39.484 39.000 0.022 0.000 1.108 744 F HN -0.125 nan 8.300 nan 0.000 0.554 745 N N 6.638 124.906 118.700 -0.719 0.000 2.577 745 N HA 0.178 4.942 4.740 0.040 0.000 0.275 745 N C 0.085 175.211 175.510 -0.640 0.000 1.091 745 N CA -0.469 52.273 53.050 -0.514 0.000 0.843 745 N CB 0.776 39.132 38.487 -0.220 0.000 1.295 745 N HN 0.789 nan 8.380 nan 0.000 0.530 746 L N 1.875 122.727 121.223 -0.620 0.000 2.353 746 L HA -0.041 4.324 4.340 0.040 0.000 0.220 746 L C 1.458 178.213 176.870 -0.192 0.000 1.133 746 L CA 1.057 55.662 54.840 -0.392 0.000 0.798 746 L CB 0.062 41.962 42.059 -0.264 0.000 0.922 746 L HN 0.611 nan 8.230 nan 0.000 0.445 747 E N -0.785 119.318 120.200 -0.160 0.000 2.347 747 E HA -0.124 4.250 4.350 0.040 0.000 0.196 747 E C 0.663 177.224 176.600 -0.064 0.000 1.008 747 E CA 0.042 56.390 56.400 -0.086 0.000 0.852 747 E CB 0.049 29.708 29.700 -0.068 0.000 0.783 747 E HN 0.368 nan 8.360 nan 0.000 0.505 748 D N 0.917 121.267 120.400 -0.084 0.000 2.343 748 D HA 0.005 4.669 4.640 0.040 0.000 0.255 748 D C -1.812 174.487 176.300 -0.003 0.000 1.187 748 D CA -2.066 51.915 54.000 -0.031 0.000 0.875 748 D CB 1.413 42.201 40.800 -0.020 0.000 1.136 748 D HN -0.172 nan 8.370 nan 0.000 0.469 749 P HA -0.196 nan 4.420 nan 0.000 0.216 749 P C 1.296 178.636 177.300 0.068 0.000 1.154 749 P CA 1.137 64.261 63.100 0.040 0.000 0.865 749 P CB -0.030 31.698 31.700 0.046 0.000 0.789 750 H N 0.248 119.325 119.070 0.012 0.000 2.357 750 H HA -0.077 4.504 4.556 0.041 0.000 0.301 750 H C 1.633 176.997 175.328 0.060 0.000 1.082 750 H CA 1.495 57.560 56.048 0.028 0.000 1.342 750 H CB 0.069 29.846 29.762 0.025 0.000 1.389 750 H HN 0.179 nan 8.280 nan 0.000 0.511 751 E N 0.228 120.431 120.200 0.006 0.000 2.152 751 E HA -0.141 4.233 4.350 0.040 0.000 0.192 751 E C 2.269 178.924 176.600 0.092 0.000 0.983 751 E CA 0.556 56.978 56.400 0.036 0.000 0.818 751 E CB 0.150 29.846 29.700 -0.008 0.000 0.758 751 E HN 0.177 nan 8.360 nan 0.000 0.467 752 K N 1.982 122.400 120.400 0.031 0.000 2.032 752 K HA -0.230 4.114 4.320 0.040 0.000 0.209 752 K C 1.939 178.602 176.600 0.105 0.000 1.048 752 K CA 2.031 58.378 56.287 0.100 0.000 0.927 752 K CB -0.160 32.368 32.500 0.046 0.000 0.712 752 K HN 0.249 nan 8.250 nan 0.000 0.441 753 E N -0.017 120.181 120.200 -0.003 0.000 2.106 753 E HA -0.188 4.187 4.350 0.040 0.000 0.192 753 E C 2.049 178.580 176.600 -0.114 0.000 0.984 753 E CA 1.050 57.417 56.400 -0.055 0.000 0.806 753 E CB -0.463 29.198 29.700 -0.064 0.000 0.750 753 E HN 0.231 nan 8.360 nan 0.000 0.458 754 L N 0.705 121.827 121.223 -0.169 0.000 2.012 754 L HA -0.123 4.241 4.340 0.040 0.000 0.210 754 L C 2.276 179.024 176.870 -0.204 0.000 1.073 754 L CA 1.838 56.564 54.840 -0.190 0.000 0.748 754 L CB -0.799 41.160 42.059 -0.167 0.000 0.891 754 L HN 0.278 nan 8.230 nan 0.000 0.431 755 F N -0.368 119.488 119.950 -0.156 0.000 2.134 755 F HA -0.212 4.338 4.527 0.039 0.000 0.299 755 F C 2.057 177.734 175.800 -0.204 0.000 1.097 755 F CA 1.762 59.634 58.000 -0.214 0.000 1.264 755 F CB -0.424 38.687 39.000 0.184 0.000 1.001 755 F HN 0.066 nan 8.300 nan 0.000 0.479 756 L N -0.029 121.029 121.223 -0.276 0.000 2.079 756 L HA -0.214 4.150 4.340 0.040 0.000 0.210 756 L C 2.810 179.465 176.870 -0.358 0.000 1.081 756 L CA 1.168 55.804 54.840 -0.340 0.000 0.752 756 L CB -1.303 40.680 42.059 -0.128 0.000 0.896 756 L HN 0.272 nan 8.230 nan 0.000 0.433 757 A N -0.261 122.380 122.820 -0.298 0.000 1.902 757 A HA -0.202 4.142 4.320 0.040 0.000 0.217 757 A C 2.327 179.725 177.584 -0.309 0.000 1.181 757 A CA 1.535 53.420 52.037 -0.254 0.000 0.623 757 A CB -0.328 18.554 19.000 -0.196 0.000 0.818 757 A HN 0.269 nan 8.150 nan 0.000 0.443 758 M N -1.188 118.143 119.600 -0.449 0.000 2.132 758 M HA -0.058 4.446 4.480 0.040 0.000 0.263 758 M C 2.176 178.202 176.300 -0.458 0.000 1.065 758 M CA 1.116 56.139 55.300 -0.462 0.000 1.122 758 M CB -1.329 30.802 32.600 -0.783 0.000 1.365 758 M HN 0.445 nan 8.290 nan 0.000 0.411 759 L N 0.704 121.554 121.223 -0.621 0.000 2.046 759 L HA -0.163 4.201 4.340 0.040 0.000 0.208 759 L C 2.327 179.005 176.870 -0.320 0.000 1.077 759 L CA 1.672 56.208 54.840 -0.506 0.000 0.747 759 L CB -0.570 41.077 42.059 -0.686 0.000 0.896 759 L HN 0.171 nan 8.230 nan 0.000 0.432 760 M N -1.135 118.279 119.600 -0.309 0.000 2.080 760 M HA -0.198 4.306 4.480 0.040 0.000 0.260 760 M C 2.211 178.363 176.300 -0.246 0.000 1.068 760 M CA 2.215 57.364 55.300 -0.251 0.000 1.109 760 M CB -1.668 30.799 32.600 -0.222 0.000 1.342 760 M HN 0.285 nan 8.290 nan 0.000 0.405 761 T N 1.074 115.470 114.554 -0.263 0.000 2.746 761 T HA -0.080 4.294 4.350 0.040 0.000 0.267 761 T C 1.892 176.426 174.700 -0.277 0.000 1.039 761 T CA 1.641 63.563 62.100 -0.296 0.000 1.142 761 T CB -0.389 68.190 68.868 -0.482 0.000 0.866 761 T HN 0.496 nan 8.240 nan 0.000 0.444 762 A N 0.614 123.259 122.820 -0.290 0.000 1.908 762 A HA -0.151 4.194 4.320 0.040 0.000 0.218 762 A C 2.700 180.302 177.584 0.031 0.000 1.181 762 A CA 1.666 53.576 52.037 -0.212 0.000 0.627 762 A CB -1.303 17.596 19.000 -0.168 0.000 0.818 762 A HN 0.644 nan 8.150 nan 0.000 0.445 763 C N -1.014 118.260 119.300 -0.043 0.000 2.457 763 C HA -0.046 4.439 4.460 0.040 0.000 0.278 763 C C 2.462 177.432 174.990 -0.033 0.000 1.309 763 C CA 1.036 60.036 59.018 -0.029 0.000 1.735 763 C CB -1.076 26.603 27.740 -0.100 0.000 1.992 763 C HN 0.708 nan 8.230 nan 0.000 0.493 764 D N 0.793 121.146 120.400 -0.078 0.000 2.144 764 D HA -0.082 4.583 4.640 0.040 0.000 0.199 764 D C 1.589 178.027 176.300 0.230 0.000 0.984 764 D CA 1.108 55.124 54.000 0.026 0.000 0.834 764 D CB -0.197 40.590 40.800 -0.022 0.000 0.955 764 D HN 0.422 nan 8.370 nan 0.000 0.465 765 L N 0.441 121.764 121.223 0.167 0.000 2.629 765 L HA 0.094 4.458 4.340 0.040 0.000 0.230 765 L C 2.106 179.138 176.870 0.269 0.000 1.151 765 L CA 0.212 55.201 54.840 0.248 0.000 0.924 765 L CB -0.126 42.060 42.059 0.211 0.000 1.137 765 L HN 0.014 nan 8.230 nan 0.000 0.457 766 S N 0.459 116.285 115.700 0.211 0.000 2.402 766 S HA -0.262 4.232 4.470 0.040 0.000 0.233 766 S C 2.186 176.846 174.600 0.100 0.000 1.030 766 S CA 1.067 59.353 58.200 0.144 0.000 1.003 766 S CB -0.243 63.016 63.200 0.097 0.000 0.813 766 S HN 0.412 nan 8.310 nan 0.000 0.477 767 A N 1.380 124.284 122.820 0.140 0.000 1.978 767 A HA 0.011 4.355 4.320 0.040 0.000 0.220 767 A C 2.083 179.716 177.584 0.082 0.000 1.170 767 A CA 1.482 53.581 52.037 0.104 0.000 0.636 767 A CB -0.828 18.248 19.000 0.127 0.000 0.810 767 A HN 0.568 nan 8.150 nan 0.000 0.448 768 I N 0.434 121.077 120.570 0.121 0.000 2.756 768 I HA -0.141 4.053 4.170 0.040 0.000 0.262 768 I C 2.294 178.443 176.117 0.054 0.000 1.225 768 I CA 1.978 63.367 61.300 0.148 0.000 1.472 768 I CB -0.072 38.077 38.000 0.248 0.000 1.094 768 I HN 0.492 nan 8.210 nan 0.000 0.454 769 T N -3.207 111.309 114.554 -0.064 0.000 3.060 769 T HA 0.147 4.521 4.350 0.040 0.000 0.249 769 T C 1.006 175.653 174.700 -0.088 0.000 1.079 769 T CA -0.354 61.632 62.100 -0.189 0.000 1.013 769 T CB -0.038 68.577 68.868 -0.421 0.000 0.975 769 T HN -0.082 nan 8.240 nan 0.000 0.518 770 K N 2.389 122.780 120.400 -0.016 0.000 2.138 770 K HA 0.357 4.701 4.320 0.040 0.000 0.251 770 K C -2.647 173.963 176.600 0.017 0.000 1.015 770 K CA -2.430 53.861 56.287 0.006 0.000 0.917 770 K CB -0.019 32.489 32.500 0.012 0.000 1.021 770 K HN 0.104 nan 8.250 nan 0.000 0.485 771 P HA -0.149 nan 4.420 nan 0.000 0.264 771 P C 0.831 178.161 177.300 0.051 0.000 1.179 771 P CA 0.170 63.295 63.100 0.042 0.000 0.763 771 P CB 0.320 32.034 31.700 0.023 0.000 0.806 772 W N 5.989 127.231 121.300 -0.097 0.000 2.304 772 W HA -0.179 4.492 4.660 0.019 0.000 0.315 772 W C -1.436 174.996 176.519 -0.145 0.000 1.233 772 W CA 1.917 59.176 57.345 -0.143 0.000 1.261 772 W CB -1.942 27.412 29.460 -0.176 0.000 1.150 772 W HN 0.413 nan 8.180 nan 0.000 0.494 773 P HA -0.162 nan 4.420 nan 0.000 0.217 773 P C 1.725 178.803 177.300 -0.371 0.000 1.150 773 P CA 2.010 64.885 63.100 -0.374 0.000 0.832 773 P CB -0.313 31.290 31.700 -0.162 0.000 0.787 774 I N -0.745 119.675 120.570 -0.250 0.000 2.163 774 I HA -0.220 3.974 4.170 0.040 0.000 0.240 774 I C 2.710 178.693 176.117 -0.222 0.000 1.081 774 I CA 1.313 62.487 61.300 -0.211 0.000 1.353 774 I CB -0.764 37.170 38.000 -0.109 0.000 1.054 774 I HN -0.030 nan 8.210 nan 0.000 0.407 775 Q N 1.138 120.813 119.800 -0.209 0.000 2.096 775 Q HA -0.294 4.070 4.340 0.040 0.000 0.204 775 Q C 2.139 177.964 176.000 -0.292 0.000 0.982 775 Q CA 1.935 57.637 55.803 -0.168 0.000 0.850 775 Q CB -0.221 28.485 28.738 -0.052 0.000 0.901 775 Q HN 0.564 nan 8.270 nan 0.000 0.422 776 Q N 0.022 119.434 119.800 -0.646 0.000 2.084 776 Q HA -0.182 4.182 4.340 0.040 0.000 0.202 776 Q C 2.272 178.044 176.000 -0.379 0.000 0.978 776 Q CA 1.389 56.757 55.803 -0.725 0.000 0.844 776 Q CB -0.079 27.884 28.738 -1.291 0.000 0.898 776 Q HN 0.276 nan 8.270 nan 0.000 0.426 777 R N 0.099 120.376 120.500 -0.372 0.000 2.073 777 R HA -0.138 4.227 4.340 0.040 0.000 0.234 777 R C 2.156 178.329 176.300 -0.212 0.000 1.134 777 R CA 1.649 57.571 56.100 -0.297 0.000 0.952 777 R CB -0.248 29.817 30.300 -0.391 0.000 0.850 777 R HN 0.345 nan 8.270 nan 0.000 0.433 778 I N 0.646 121.107 120.570 -0.182 0.000 2.353 778 I HA -0.164 4.031 4.170 0.040 0.000 0.248 778 I C 2.536 178.529 176.117 -0.206 0.000 1.119 778 I CA 0.970 62.196 61.300 -0.122 0.000 1.417 778 I CB -0.307 37.670 38.000 -0.038 0.000 1.078 778 I HN 0.275 nan 8.210 nan 0.000 0.421 779 A N 0.623 123.338 122.820 -0.175 0.000 1.940 779 A HA -0.242 4.102 4.320 0.040 0.000 0.219 779 A C 2.202 179.660 177.584 -0.210 0.000 1.176 779 A CA 1.748 53.678 52.037 -0.179 0.000 0.631 779 A CB -0.555 18.484 19.000 0.064 0.000 0.814 779 A HN 0.464 nan 8.150 nan 0.000 0.446 780 E N -0.211 119.898 120.200 -0.151 0.000 2.110 780 E HA -0.139 4.235 4.350 0.040 0.000 0.193 780 E C 1.939 178.431 176.600 -0.179 0.000 0.988 780 E CA 1.083 57.404 56.400 -0.131 0.000 0.804 780 E CB -0.296 29.350 29.700 -0.090 0.000 0.745 780 E HN 0.668 nan 8.360 nan 0.000 0.458 781 L N 0.531 121.639 121.223 -0.191 0.000 2.046 781 L HA -0.173 4.191 4.340 0.040 0.000 0.208 781 L C 2.526 179.185 176.870 -0.352 0.000 1.077 781 L CA 0.736 55.466 54.840 -0.184 0.000 0.747 781 L CB -0.557 41.457 42.059 -0.074 0.000 0.896 781 L HN 0.036 nan 8.230 nan 0.000 0.432 782 V N 0.363 119.923 119.914 -0.591 0.000 2.287 782 V HA -0.324 3.820 4.120 0.040 0.000 0.248 782 V C 2.796 178.413 176.094 -0.795 0.000 1.053 782 V CA 1.997 63.733 62.300 -0.940 0.000 1.027 782 V CB -0.959 30.232 31.823 -1.054 0.000 0.646 782 V HN 0.495 nan 8.190 nan 0.000 0.447 783 A N -0.504 121.978 122.820 -0.563 0.000 1.898 783 A HA -0.213 4.131 4.320 0.040 0.000 0.216 783 A C 2.392 179.568 177.584 -0.681 0.000 1.181 783 A CA 2.405 54.039 52.037 -0.672 0.000 0.620 783 A CB -0.998 17.655 19.000 -0.578 0.000 0.819 783 A HN 0.505 nan 8.150 nan 0.000 0.442 784 T N -0.434 113.914 114.554 -0.344 0.000 2.684 784 T HA -0.199 4.175 4.350 0.040 0.000 0.267 784 T C 1.874 176.505 174.700 -0.115 0.000 1.036 784 T CA 1.734 63.757 62.100 -0.129 0.000 1.148 784 T CB -0.247 68.579 68.868 -0.070 0.000 0.863 784 T HN 0.716 nan 8.240 nan 0.000 0.436 785 E N -0.221 119.848 120.200 -0.219 0.000 2.051 785 E HA -0.128 4.246 4.350 0.040 0.000 0.192 785 E C 1.886 178.436 176.600 -0.085 0.000 0.991 785 E CA 1.002 57.300 56.400 -0.172 0.000 0.799 785 E CB -0.150 29.392 29.700 -0.263 0.000 0.748 785 E HN 0.398 nan 8.360 nan 0.000 0.449 786 F N 0.017 119.848 119.950 -0.198 0.000 2.126 786 F HA -0.162 4.389 4.527 0.040 0.000 0.299 786 F C 2.064 177.857 175.800 -0.012 0.000 1.096 786 F CA 0.891 58.792 58.000 -0.164 0.000 1.255 786 F CB -0.739 38.079 39.000 -0.303 0.000 0.997 786 F HN 0.125 nan 8.300 nan 0.000 0.479 787 F N 0.224 120.260 119.950 0.143 0.000 2.234 787 F HA -0.128 4.424 4.527 0.041 0.000 0.299 787 F C 2.320 178.146 175.800 0.043 0.000 1.087 787 F CA 0.993 59.035 58.000 0.070 0.000 1.340 787 F CB -1.445 37.580 39.000 0.042 0.000 1.031 787 F HN 0.039 nan 8.300 nan 0.000 0.500 788 D N -0.124 120.395 120.400 0.198 0.000 2.117 788 D HA -0.221 4.443 4.640 0.040 0.000 0.197 788 D C 2.257 178.588 176.300 0.052 0.000 0.987 788 D CA 1.343 55.402 54.000 0.099 0.000 0.829 788 D CB -0.187 40.642 40.800 0.047 0.000 0.961 788 D HN 0.336 nan 8.370 nan 0.000 0.460 789 Q N -0.378 119.442 119.800 0.033 0.000 2.061 789 Q HA -0.140 4.225 4.340 0.040 0.000 0.204 789 Q C 2.221 178.251 176.000 0.051 0.000 0.984 789 Q CA 1.927 57.689 55.803 -0.068 0.000 0.846 789 Q CB -0.580 28.131 28.738 -0.045 0.000 0.902 789 Q HN 0.389 nan 8.270 nan 0.000 0.421 790 G N 0.748 109.629 108.800 0.134 0.000 2.469 790 G HA2 -0.314 3.670 3.960 0.040 0.000 0.219 790 G HA3 -0.314 3.670 3.960 0.040 0.000 0.219 790 G C 0.952 175.921 174.900 0.115 0.000 1.150 790 G CA 1.155 46.341 45.100 0.143 0.000 0.763 790 G HN 0.417 nan 8.290 nan 0.000 0.561 791 D N 0.405 120.865 120.400 0.100 0.000 2.104 791 D HA -0.087 4.577 4.640 0.040 0.000 0.194 791 D C 2.696 179.055 176.300 0.097 0.000 0.994 791 D CA 0.703 54.750 54.000 0.078 0.000 0.830 791 D CB -0.208 40.632 40.800 0.066 0.000 0.959 791 D HN 0.208 nan 8.370 nan 0.000 0.452 792 R N 0.751 121.318 120.500 0.111 0.000 2.081 792 R HA -0.073 4.291 4.340 0.040 0.000 0.235 792 R C 2.189 178.663 176.300 0.290 0.000 1.131 792 R CA 0.757 56.968 56.100 0.184 0.000 0.960 792 R CB -0.416 29.968 30.300 0.139 0.000 0.856 792 R HN 0.439 nan 8.270 nan 0.000 0.436 793 E N 0.480 120.869 120.200 0.314 0.000 2.077 793 E HA -0.156 4.218 4.350 0.040 0.000 0.193 793 E C 2.189 178.872 176.600 0.138 0.000 0.989 793 E CA 0.964 57.525 56.400 0.268 0.000 0.800 793 E CB -0.072 29.774 29.700 0.242 0.000 0.746 793 E HN 0.299 nan 8.360 nan 0.000 0.452 794 R N 0.817 121.383 120.500 0.109 0.000 2.081 794 R HA -0.097 4.267 4.340 0.040 0.000 0.235 794 R C 2.313 178.650 176.300 0.062 0.000 1.131 794 R CA 1.124 57.265 56.100 0.068 0.000 0.960 794 R CB -0.085 30.246 30.300 0.052 0.000 0.856 794 R HN 0.061 nan 8.270 nan 0.000 0.436 795 K N 0.515 120.961 120.400 0.077 0.000 2.044 795 K HA -0.091 4.253 4.320 0.040 0.000 0.204 795 K C 1.951 178.587 176.600 0.060 0.000 1.049 795 K CA 1.172 57.497 56.287 0.064 0.000 0.945 795 K CB 0.084 32.626 32.500 0.070 0.000 0.724 795 K HN 0.275 nan 8.250 nan 0.000 0.440 796 E N 0.363 120.612 120.200 0.083 0.000 2.250 796 E HA 0.012 4.386 4.350 0.040 0.000 0.192 796 E C 1.666 178.268 176.600 0.003 0.000 0.986 796 E CA 0.550 56.980 56.400 0.050 0.000 0.849 796 E CB 0.308 30.054 29.700 0.076 0.000 0.797 796 E HN 0.167 nan 8.360 nan 0.000 0.482 797 L N -0.084 121.147 121.223 0.012 0.000 2.731 797 L HA 0.203 4.568 4.340 0.040 0.000 0.240 797 L C 0.309 177.181 176.870 0.004 0.000 1.120 797 L CA -0.286 54.546 54.840 -0.014 0.000 0.913 797 L CB 0.176 42.217 42.059 -0.030 0.000 1.213 797 L HN 0.061 nan 8.230 nan 0.000 0.515 798 N N 1.781 120.493 118.700 0.019 0.000 2.727 798 N HA -0.214 4.550 4.740 0.040 0.000 0.249 798 N C -0.384 175.136 175.510 0.017 0.000 1.048 798 N CA 0.676 53.736 53.050 0.018 0.000 0.714 798 N CB -1.030 37.463 38.487 0.010 0.000 0.959 798 N HN 0.604 nan 8.380 nan 0.000 0.544 799 I N -3.262 117.324 120.570 0.026 0.000 2.693 799 I HA 0.533 4.727 4.170 0.040 0.000 0.303 799 I C 0.362 176.498 176.117 0.031 0.000 1.025 799 I CA -1.179 60.136 61.300 0.025 0.000 1.086 799 I CB 1.874 39.890 38.000 0.026 0.000 1.268 799 I HN 0.065 nan 8.210 nan 0.000 0.440 800 E N 5.342 125.556 120.200 0.023 0.000 2.290 800 E HA 0.365 4.739 4.350 0.040 0.000 0.277 800 E C -2.316 174.301 176.600 0.030 0.000 1.035 800 E CA -1.553 54.860 56.400 0.022 0.000 0.873 800 E CB 0.655 30.362 29.700 0.012 0.000 1.029 800 E HN 0.450 nan 8.360 nan 0.000 0.419 801 P HA 0.019 nan 4.420 nan 0.000 0.272 801 P C -0.401 176.917 177.300 0.030 0.000 1.230 801 P CA -0.450 62.679 63.100 0.049 0.000 0.788 801 P CB 0.821 32.562 31.700 0.069 0.000 0.949 802 T N 0.170 114.738 114.554 0.023 0.000 2.795 802 T HA -0.020 4.355 4.350 0.040 0.000 0.314 802 T C 1.051 175.758 174.700 0.011 0.000 1.069 802 T CA -0.013 62.090 62.100 0.005 0.000 1.071 802 T CB -0.088 68.769 68.868 -0.018 0.000 0.988 802 T HN 0.293 nan 8.240 nan 0.000 0.543 803 D N 1.303 121.707 120.400 0.005 0.000 2.116 803 D HA -0.117 4.547 4.640 0.040 0.000 0.193 803 D C 1.960 178.298 176.300 0.064 0.000 0.998 803 D CA 0.984 54.999 54.000 0.026 0.000 0.836 803 D CB -0.362 40.445 40.800 0.012 0.000 0.951 803 D HN 0.380 nan 8.370 nan 0.000 0.449 804 L N 0.102 121.310 121.223 -0.025 0.000 2.081 804 L HA -0.137 4.227 4.340 0.040 0.000 0.212 804 L C 1.743 178.605 176.870 -0.012 0.000 1.080 804 L CA 1.593 56.357 54.840 -0.126 0.000 0.754 804 L CB -0.221 41.612 42.059 -0.377 0.000 0.893 804 L HN 0.015 nan 8.230 nan 0.000 0.433 805 M N -1.341 118.296 119.600 0.062 0.000 2.383 805 M HA 0.207 4.712 4.480 0.040 0.000 0.247 805 M C 0.214 176.707 176.300 0.322 0.000 1.117 805 M CA 0.120 55.546 55.300 0.210 0.000 0.995 805 M CB -0.917 31.741 32.600 0.097 0.000 1.480 805 M HN 0.204 nan 8.290 nan 0.000 0.485 806 N N 1.761 120.603 118.700 0.236 0.000 2.609 806 N HA 0.170 4.934 4.740 0.040 0.000 0.234 806 N C 0.882 176.132 175.510 -0.434 0.000 1.001 806 N CA -0.004 53.032 53.050 -0.023 0.000 0.926 806 N CB 0.909 39.385 38.487 -0.018 0.000 1.130 806 N HN 0.194 nan 8.380 nan 0.000 0.510 807 R N 2.742 122.740 120.500 -0.837 0.000 2.117 807 R HA -0.140 4.224 4.340 0.040 0.000 0.243 807 R C 0.625 176.550 176.300 -0.625 0.000 1.143 807 R CA 1.657 56.959 56.100 -1.329 0.000 0.968 807 R CB 0.178 30.057 30.300 -0.702 0.000 0.863 807 R HN 0.602 nan 8.270 nan 0.000 0.444 808 E N 0.039 120.038 120.200 -0.336 0.000 2.204 808 E HA -0.125 4.249 4.350 0.040 0.000 0.195 808 E C 0.750 177.262 176.600 -0.147 0.000 0.990 808 E CA 0.814 57.103 56.400 -0.184 0.000 0.821 808 E CB 0.151 29.783 29.700 -0.112 0.000 0.750 808 E HN 0.229 nan 8.360 nan 0.000 0.477 809 K N 1.244 121.550 120.400 -0.157 0.000 2.681 809 K HA 0.061 4.405 4.320 0.040 0.000 0.211 809 K C 1.032 177.608 176.600 -0.040 0.000 1.075 809 K CA -0.002 56.242 56.287 -0.072 0.000 1.141 809 K CB 0.470 32.951 32.500 -0.032 0.000 0.896 809 K HN 0.144 nan 8.250 nan 0.000 0.470 810 K N 0.189 120.528 120.400 -0.101 0.000 2.360 810 K HA -0.190 4.154 4.320 0.040 0.000 0.201 810 K C 1.160 177.825 176.600 0.108 0.000 1.046 810 K CA 1.861 58.187 56.287 0.065 0.000 0.945 810 K CB -0.432 32.082 32.500 0.022 0.000 0.750 810 K HN 0.175 nan 8.250 nan 0.000 0.464 811 N N 1.081 119.813 118.700 0.053 0.000 2.430 811 N HA -0.168 4.596 4.740 0.040 0.000 0.186 811 N C 1.092 176.642 175.510 0.068 0.000 1.032 811 N CA 0.805 53.893 53.050 0.063 0.000 0.893 811 N CB 0.033 38.544 38.487 0.039 0.000 0.957 811 N HN 0.069 nan 8.380 nan 0.000 0.442 812 K N 0.384 120.821 120.400 0.062 0.000 2.486 812 K HA 0.122 4.466 4.320 0.040 0.000 0.194 812 K C 1.588 178.203 176.600 0.024 0.000 1.033 812 K CA 0.119 56.432 56.287 0.044 0.000 1.004 812 K CB -0.142 32.379 32.500 0.036 0.000 0.798 812 K HN 0.414 nan 8.250 nan 0.000 0.495 813 I N 1.629 122.224 120.570 0.042 0.000 2.118 813 I HA -0.259 3.935 4.170 0.040 0.000 0.241 813 I C -0.832 175.173 176.117 -0.186 0.000 1.070 813 I CA 1.582 62.846 61.300 -0.060 0.000 1.327 813 I CB -1.180 36.816 38.000 -0.007 0.000 1.034 813 I HN 0.065 nan 8.210 nan 0.000 0.405 814 P HA -0.167 nan 4.420 nan 0.000 0.215 814 P C 1.831 179.134 177.300 0.006 0.000 1.157 814 P CA 2.062 65.214 63.100 0.088 0.000 0.868 814 P CB -0.125 31.772 31.700 0.329 0.000 0.788 815 S N -1.348 114.365 115.700 0.022 0.000 2.382 815 S HA -0.155 4.339 4.470 0.040 0.000 0.228 815 S C 1.983 176.568 174.600 -0.024 0.000 1.027 815 S CA 1.291 59.501 58.200 0.017 0.000 0.991 815 S CB -1.425 61.791 63.200 0.027 0.000 0.823 815 S HN 0.034 nan 8.310 nan 0.000 0.469 816 M N 0.686 120.245 119.600 -0.070 0.000 2.175 816 M HA -0.037 4.467 4.480 0.040 0.000 0.264 816 M C 2.695 178.925 176.300 -0.117 0.000 1.063 816 M CA 1.146 56.397 55.300 -0.081 0.000 1.119 816 M CB -0.431 32.105 32.600 -0.108 0.000 1.377 816 M HN 0.323 nan 8.290 nan 0.000 0.415 817 Q N 0.034 119.653 119.800 -0.301 0.000 2.050 817 Q HA -0.118 4.247 4.340 0.040 0.000 0.202 817 Q C 2.288 178.209 176.000 -0.131 0.000 0.980 817 Q CA 1.433 56.976 55.803 -0.434 0.000 0.840 817 Q CB -0.582 27.342 28.738 -1.358 0.000 0.898 817 Q HN 0.395 nan 8.270 nan 0.000 0.424 818 V N 0.406 120.287 119.914 -0.055 0.000 2.332 818 V HA -0.221 3.923 4.120 0.040 0.000 0.248 818 V C 2.342 178.474 176.094 0.063 0.000 1.055 818 V CA 2.023 64.362 62.300 0.065 0.000 1.038 818 V CB -1.207 30.669 31.823 0.089 0.000 0.651 818 V HN 0.459 nan 8.190 nan 0.000 0.450 819 G N -1.156 107.676 108.800 0.053 0.000 2.418 819 G HA2 -0.300 3.684 3.960 0.040 0.000 0.217 819 G HA3 -0.300 3.684 3.960 0.040 0.000 0.217 819 G C 1.554 176.513 174.900 0.098 0.000 1.158 819 G CA 0.940 46.078 45.100 0.063 0.000 0.771 819 G HN 0.484 nan 8.290 nan 0.000 0.545 820 F N 1.259 121.193 119.950 -0.028 0.000 2.146 820 F HA 0.083 4.633 4.527 0.037 0.000 0.298 820 F C 2.455 178.273 175.800 0.030 0.000 1.096 820 F CA 0.929 58.926 58.000 -0.005 0.000 1.275 820 F CB -0.147 38.829 39.000 -0.040 0.000 1.008 820 F HN 0.084 nan 8.300 nan 0.000 0.480 821 I N 0.243 120.846 120.570 0.055 0.000 2.208 821 I HA -0.319 3.876 4.170 0.040 0.000 0.245 821 I C 2.003 178.095 176.117 -0.041 0.000 1.097 821 I CA 1.594 62.896 61.300 0.002 0.000 1.363 821 I CB -0.550 37.523 38.000 0.121 0.000 1.051 821 I HN 0.094 nan 8.210 nan 0.000 0.413 822 D N 0.856 121.251 120.400 -0.009 0.000 2.097 822 D HA -0.127 4.538 4.640 0.040 0.000 0.197 822 D C 2.219 178.494 176.300 -0.041 0.000 0.984 822 D CA 1.670 55.661 54.000 -0.014 0.000 0.826 822 D CB -0.172 40.632 40.800 0.007 0.000 0.973 822 D HN 0.355 nan 8.370 nan 0.000 0.460 823 A N -0.014 122.773 122.820 -0.054 0.000 1.930 823 A HA -0.016 4.328 4.320 0.040 0.000 0.215 823 A C 1.991 179.545 177.584 -0.051 0.000 1.176 823 A CA 0.795 52.810 52.037 -0.037 0.000 0.632 823 A CB 0.044 19.043 19.000 -0.002 0.000 0.819 823 A HN 0.119 nan 8.150 nan 0.000 0.445 824 I N -1.787 118.663 120.570 -0.200 0.000 3.565 824 I HA 0.009 4.203 4.170 0.040 0.000 0.287 824 I C 2.010 178.029 176.117 -0.162 0.000 1.193 824 I CA 0.708 61.902 61.300 -0.178 0.000 1.402 824 I CB -0.847 36.780 38.000 -0.622 0.000 1.284 824 I HN 0.320 nan 8.210 nan 0.000 0.454 825 C N 0.616 119.753 119.300 -0.272 0.000 2.564 825 C HA 0.069 4.554 4.460 0.040 0.000 0.281 825 C C 2.645 177.645 174.990 0.016 0.000 1.314 825 C CA -0.046 58.897 59.018 -0.124 0.000 1.706 825 C CB -0.682 27.061 27.740 0.005 0.000 2.109 825 C HN 0.306 nan 8.230 nan 0.000 0.502 826 L N 1.275 122.517 121.223 0.031 0.000 2.013 826 L HA -0.206 4.159 4.340 0.040 0.000 0.212 826 L C 2.573 179.433 176.870 -0.016 0.000 1.073 826 L CA 1.816 56.685 54.840 0.048 0.000 0.753 826 L CB -1.282 40.781 42.059 0.007 0.000 0.890 826 L HN 0.446 nan 8.230 nan 0.000 0.432 827 Q N -1.464 118.275 119.800 -0.102 0.000 2.170 827 Q HA -0.225 4.139 4.340 0.040 0.000 0.203 827 Q C 2.182 178.066 176.000 -0.193 0.000 0.976 827 Q CA 1.251 56.867 55.803 -0.311 0.000 0.858 827 Q CB -0.288 28.118 28.738 -0.553 0.000 0.907 827 Q HN 0.344 nan 8.270 nan 0.000 0.433 828 L N -0.702 120.545 121.223 0.041 0.000 2.027 828 L HA -0.154 4.210 4.340 0.040 0.000 0.206 828 L C 1.722 178.556 176.870 -0.060 0.000 1.074 828 L CA 1.802 56.701 54.840 0.099 0.000 0.745 828 L CB -0.536 41.426 42.059 -0.161 0.000 0.898 828 L HN 0.136 nan 8.230 nan 0.000 0.433 829 Y N 0.275 120.605 120.300 0.050 0.000 2.373 829 Y HA -0.113 4.469 4.550 0.054 0.000 0.293 829 Y C 2.528 178.441 175.900 0.022 0.000 1.129 829 Y CA 1.238 59.342 58.100 0.006 0.000 1.226 829 Y CB -0.515 37.907 38.460 -0.064 0.000 1.000 829 Y HN 0.347 nan 8.280 nan 0.000 0.549 830 E N -0.102 120.171 120.200 0.122 0.000 2.051 830 E HA -0.204 4.171 4.350 0.040 0.000 0.192 830 E C 2.447 179.096 176.600 0.082 0.000 0.991 830 E CA 1.070 57.513 56.400 0.071 0.000 0.799 830 E CB -0.266 29.417 29.700 -0.029 0.000 0.748 830 E HN 0.429 nan 8.360 nan 0.000 0.449 831 A N 1.102 123.959 122.820 0.061 0.000 1.902 831 A HA -0.176 4.168 4.320 0.040 0.000 0.217 831 A C 2.162 179.892 177.584 0.243 0.000 1.181 831 A CA 1.096 53.191 52.037 0.098 0.000 0.623 831 A CB -0.557 18.586 19.000 0.238 0.000 0.818 831 A HN 0.233 nan 8.150 nan 0.000 0.443 832 L N -0.209 121.190 121.223 0.294 0.000 2.046 832 L HA -0.107 4.257 4.340 0.040 0.000 0.208 832 L C 2.416 179.438 176.870 0.254 0.000 1.077 832 L CA 2.744 57.778 54.840 0.323 0.000 0.747 832 L CB -0.963 41.249 42.059 0.254 0.000 0.896 832 L HN 0.363 nan 8.230 nan 0.000 0.432 833 T N -1.958 112.723 114.554 0.212 0.000 2.867 833 T HA -0.231 4.143 4.350 0.040 0.000 0.268 833 T C 1.728 176.523 174.700 0.157 0.000 1.057 833 T CA 1.574 63.786 62.100 0.188 0.000 1.136 833 T CB -0.457 68.543 68.868 0.219 0.000 0.874 833 T HN 0.598 nan 8.240 nan 0.000 0.466 834 H N 0.683 119.795 119.070 0.071 0.000 2.353 834 H HA -0.030 4.550 4.556 0.040 0.000 0.300 834 H C 1.999 177.348 175.328 0.035 0.000 1.090 834 H CA 1.413 57.476 56.048 0.026 0.000 1.327 834 H CB -0.336 29.406 29.762 -0.034 0.000 1.383 834 H HN 0.122 nan 8.280 nan 0.000 0.508 835 V N -0.982 119.018 119.914 0.144 0.000 2.358 835 V HA -0.093 4.052 4.120 0.040 0.000 0.246 835 V C 0.945 177.065 176.094 0.044 0.000 1.047 835 V CA 1.551 63.907 62.300 0.093 0.000 1.035 835 V CB -0.125 31.778 31.823 0.133 0.000 0.658 835 V HN 0.429 nan 8.190 nan 0.000 0.452 836 S N -0.778 114.977 115.700 0.093 0.000 2.776 836 S HA 0.214 4.709 4.470 0.040 0.000 0.284 836 S C 0.930 175.588 174.600 0.097 0.000 1.160 836 S CA -0.464 57.784 58.200 0.081 0.000 1.051 836 S CB 1.229 64.500 63.200 0.118 0.000 1.037 836 S HN 0.624 nan 8.310 nan 0.000 0.485 837 E N 2.782 123.016 120.200 0.057 0.000 2.171 837 E HA -0.234 4.140 4.350 0.040 0.000 0.197 837 E C 0.291 176.969 176.600 0.130 0.000 0.997 837 E CA 1.526 57.969 56.400 0.070 0.000 0.810 837 E CB -0.340 29.366 29.700 0.009 0.000 0.738 837 E HN 0.729 nan 8.360 nan 0.000 0.467 838 D N 0.309 120.787 120.400 0.130 0.000 2.378 838 D HA -0.068 4.596 4.640 0.040 0.000 0.222 838 D C 1.167 177.616 176.300 0.249 0.000 0.980 838 D CA 0.732 54.840 54.000 0.181 0.000 0.907 838 D CB -0.047 40.845 40.800 0.153 0.000 0.899 838 D HN 0.326 nan 8.370 nan 0.000 0.527 839 C N 0.539 119.949 119.300 0.185 0.000 2.626 839 C HA 0.020 4.504 4.460 0.040 0.000 0.266 839 C C 2.140 177.086 174.990 -0.074 0.000 1.317 839 C CA -0.784 58.258 59.018 0.039 0.000 1.716 839 C CB -1.823 25.974 27.740 0.094 0.000 1.819 839 C HN 0.282 nan 8.230 nan 0.000 0.578 840 F N 3.655 123.569 119.950 -0.059 0.000 2.115 840 F HA -0.135 4.415 4.527 0.038 0.000 0.300 840 F C -0.715 175.003 175.800 -0.137 0.000 1.092 840 F CA 1.788 59.749 58.000 -0.065 0.000 1.245 840 F CB -1.521 37.469 39.000 -0.015 0.000 0.995 840 F HN 0.176 nan 8.300 nan 0.000 0.481 841 P HA -0.195 nan 4.420 nan 0.000 0.218 841 P C 1.963 178.934 177.300 -0.549 0.000 1.146 841 P CA 1.650 64.527 63.100 -0.371 0.000 0.813 841 P CB -0.150 31.513 31.700 -0.061 0.000 0.778 842 L N -1.569 119.225 121.223 -0.714 0.000 2.027 842 L HA -0.147 4.218 4.340 0.040 0.000 0.206 842 L C 2.505 178.966 176.870 -0.683 0.000 1.074 842 L CA 1.194 55.602 54.840 -0.719 0.000 0.745 842 L CB -0.937 40.689 42.059 -0.723 0.000 0.898 842 L HN 0.000 nan 8.230 nan 0.000 0.433 843 L N -0.140 120.765 121.223 -0.530 0.000 2.017 843 L HA -0.275 4.089 4.340 0.040 0.000 0.208 843 L C 2.345 178.929 176.870 -0.478 0.000 1.073 843 L CA 1.772 56.378 54.840 -0.390 0.000 0.745 843 L CB -0.349 41.554 42.059 -0.260 0.000 0.894 843 L HN 0.359 nan 8.230 nan 0.000 0.432 844 D N -0.316 119.609 120.400 -0.792 0.000 2.106 844 D HA -0.177 4.487 4.640 0.040 0.000 0.191 844 D C 1.986 178.105 176.300 -0.303 0.000 0.997 844 D CA 1.626 55.266 54.000 -0.600 0.000 0.834 844 D CB -0.258 40.121 40.800 -0.702 0.000 0.956 844 D HN 0.403 nan 8.370 nan 0.000 0.448 845 G N -0.084 108.536 108.800 -0.300 0.000 2.418 845 G HA2 -0.295 3.689 3.960 0.040 0.000 0.217 845 G HA3 -0.295 3.689 3.960 0.040 0.000 0.217 845 G C 2.109 176.928 174.900 -0.135 0.000 1.158 845 G CA 1.105 46.097 45.100 -0.180 0.000 0.771 845 G HN 0.478 nan 8.290 nan 0.000 0.545 846 C N 0.522 119.697 119.300 -0.209 0.000 2.432 846 C HA 0.043 4.527 4.460 0.040 0.000 0.277 846 C C 3.049 178.029 174.990 -0.016 0.000 1.249 846 C CA 1.103 60.059 59.018 -0.104 0.000 1.725 846 C CB -0.844 26.806 27.740 -0.150 0.000 2.028 846 C HN 0.478 nan 8.230 nan 0.000 0.477 847 R N 0.462 120.927 120.500 -0.059 0.000 2.092 847 R HA -0.093 4.271 4.340 0.040 0.000 0.231 847 R C 2.334 178.628 176.300 -0.010 0.000 1.119 847 R CA 1.299 57.387 56.100 -0.020 0.000 0.970 847 R CB -0.370 29.910 30.300 -0.034 0.000 0.864 847 R HN 0.610 nan 8.270 nan 0.000 0.440 848 K N 0.386 120.767 120.400 -0.032 0.000 2.057 848 K HA -0.089 4.255 4.320 0.040 0.000 0.207 848 K C 1.815 178.403 176.600 -0.020 0.000 1.049 848 K CA 1.208 57.473 56.287 -0.035 0.000 0.931 848 K CB -0.091 32.386 32.500 -0.037 0.000 0.714 848 K HN 0.136 nan 8.250 nan 0.000 0.440 849 N N 0.807 119.547 118.700 0.067 0.000 2.188 849 N HA -0.143 4.622 4.740 0.040 0.000 0.184 849 N C 1.712 177.361 175.510 0.233 0.000 1.018 849 N CA 0.839 54.000 53.050 0.186 0.000 0.858 849 N CB -0.130 38.552 38.487 0.326 0.000 0.989 849 N HN 0.198 nan 8.380 nan 0.000 0.426 850 R N 1.312 121.934 120.500 0.204 0.000 2.083 850 R HA -0.137 4.227 4.340 0.040 0.000 0.237 850 R C 2.118 178.489 176.300 0.117 0.000 1.137 850 R CA 1.356 57.582 56.100 0.211 0.000 0.951 850 R CB -0.145 30.232 30.300 0.127 0.000 0.851 850 R HN 0.316 nan 8.270 nan 0.000 0.434 851 Q N 0.440 120.249 119.800 0.014 0.000 2.061 851 Q HA -0.207 4.158 4.340 0.040 0.000 0.204 851 Q C 1.636 177.548 176.000 -0.148 0.000 0.984 851 Q CA 1.526 57.297 55.803 -0.055 0.000 0.846 851 Q CB 0.042 28.731 28.738 -0.083 0.000 0.902 851 Q HN 0.186 nan 8.270 nan 0.000 0.421 852 K N -0.035 120.178 120.400 -0.312 0.000 2.026 852 K HA -0.170 4.175 4.320 0.040 0.000 0.208 852 K C 1.818 178.105 176.600 -0.521 0.000 1.048 852 K CA 1.427 57.291 56.287 -0.705 0.000 0.929 852 K CB -0.600 31.000 32.500 -1.500 0.000 0.713 852 K HN 0.421 nan 8.250 nan 0.000 0.439 853 W N 1.612 122.821 121.300 -0.152 0.000 2.358 853 W HA -0.205 4.483 4.660 0.046 0.000 0.303 853 W C 2.634 179.151 176.519 -0.004 0.000 1.208 853 W CA 0.741 58.104 57.345 0.030 0.000 1.274 853 W CB -0.298 29.243 29.460 0.136 0.000 1.138 853 W HN 0.209 nan 8.180 nan 0.000 0.515 854 Q N 0.969 120.893 119.800 0.206 0.000 2.124 854 Q HA -0.154 4.210 4.340 0.040 0.000 0.202 854 Q C 2.095 178.127 176.000 0.053 0.000 0.977 854 Q CA 2.289 58.160 55.803 0.114 0.000 0.850 854 Q CB -0.694 28.086 28.738 0.071 0.000 0.901 854 Q HN 0.186 nan 8.270 nan 0.000 0.429 855 A N -0.019 122.794 122.820 -0.012 0.000 1.933 855 A HA -0.110 4.234 4.320 0.040 0.000 0.218 855 A C 2.059 179.636 177.584 -0.011 0.000 1.175 855 A CA 1.384 53.394 52.037 -0.046 0.000 0.628 855 A CB -0.647 18.277 19.000 -0.127 0.000 0.814 855 A HN 0.454 nan 8.150 nan 0.000 0.444 856 L N -1.116 120.121 121.223 0.024 0.000 2.109 856 L HA -0.111 4.253 4.340 0.040 0.000 0.207 856 L C 2.992 179.933 176.870 0.118 0.000 1.086 856 L CA 0.933 55.826 54.840 0.088 0.000 0.760 856 L CB -0.477 41.691 42.059 0.182 0.000 0.910 856 L HN 0.426 nan 8.230 nan 0.000 0.437 857 A N 0.066 122.967 122.820 0.136 0.000 1.970 857 A HA -0.090 4.255 4.320 0.040 0.000 0.216 857 A C 1.227 178.853 177.584 0.070 0.000 1.170 857 A CA 0.573 52.678 52.037 0.113 0.000 0.645 857 A CB -0.322 18.750 19.000 0.120 0.000 0.816 857 A HN 0.545 nan 8.150 nan 0.000 0.447 858 E N 0.000 120.232 120.200 0.053 0.000 2.725 858 E HA 0.000 4.374 4.350 0.040 0.000 0.291 858 E CA 0.000 56.420 56.400 0.034 0.000 0.976 858 E CB 0.000 29.715 29.700 0.025 0.000 0.812 858 E HN 0.000 nan 8.360 nan 0.000 0.440