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 1udt_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 0.000 174.681 174.700 -0.032 0.000 1.109 537 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 537 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 538 R N 0.515 120.996 120.500 -0.031 0.000 2.073 538 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 538 R C 2.137 178.417 176.300 -0.034 0.000 1.134 538 R CA 2.180 58.263 56.100 -0.028 0.000 0.952 538 R CB -0.383 29.901 30.300 -0.027 0.000 0.850 538 R HN 0.859 nan 8.270 nan 0.000 0.433 539 E N 0.390 120.563 120.200 -0.045 0.000 2.058 539 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 539 E C 2.032 178.597 176.600 -0.057 0.000 0.997 539 E CA 1.284 57.650 56.400 -0.056 0.000 0.801 539 E CB -0.135 29.520 29.700 -0.075 0.000 0.746 539 E HN 0.317 nan 8.360 nan 0.000 0.450 540 L N 1.095 122.283 121.223 -0.058 0.000 2.012 540 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 540 L C 2.167 179.016 176.870 -0.034 0.000 1.073 540 L CA 1.987 56.793 54.840 -0.057 0.000 0.748 540 L CB -0.921 41.105 42.059 -0.054 0.000 0.891 540 L HN 0.323 nan 8.230 nan 0.000 0.431 541 Q N -0.469 119.318 119.800 -0.023 0.000 2.096 541 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 541 Q C 2.193 178.194 176.000 0.002 0.000 0.982 541 Q CA 2.159 57.959 55.803 -0.006 0.000 0.850 541 Q CB -0.143 28.591 28.738 -0.007 0.000 0.901 541 Q HN 0.530 nan 8.270 nan 0.000 0.422 542 S N 0.969 116.663 115.700 -0.009 0.000 2.356 542 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 542 S C 1.816 176.419 174.600 0.005 0.000 1.032 542 S CA 0.730 58.927 58.200 -0.005 0.000 1.005 542 S CB -0.280 62.910 63.200 -0.017 0.000 0.867 542 S HN 0.318 nan 8.310 nan 0.000 0.449 543 L N 1.306 122.523 121.223 -0.010 0.000 2.017 543 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 543 L C 2.527 179.421 176.870 0.040 0.000 1.073 543 L CA 1.780 56.617 54.840 -0.006 0.000 0.745 543 L CB -0.839 41.190 42.059 -0.050 0.000 0.894 543 L HN 0.380 nan 8.230 nan 0.000 0.432 544 A N -0.824 122.020 122.820 0.041 0.000 2.067 544 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 544 A C 2.117 179.854 177.584 0.255 0.000 1.158 544 A CA 1.368 53.505 52.037 0.167 0.000 0.661 544 A CB -0.438 18.612 19.000 0.084 0.000 0.801 544 A HN 0.547 nan 8.150 nan 0.000 0.452 545 A N -1.023 121.865 122.820 0.113 0.000 2.220 545 A HA 0.659 4.979 4.320 -0.000 0.000 0.211 545 A C 1.287 178.899 177.584 0.048 0.000 1.176 545 A CA 0.658 52.734 52.037 0.066 0.000 0.834 545 A CB -0.464 18.556 19.000 0.034 0.000 0.868 545 A HN 0.821 nan 8.150 nan 0.000 0.488 546 A N -0.065 122.791 122.820 0.060 0.000 2.386 546 A HA 0.520 4.840 4.320 -0.000 0.000 0.248 546 A C 0.206 177.818 177.584 0.046 0.000 1.082 546 A CA -0.191 51.871 52.037 0.043 0.000 0.789 546 A CB 0.173 19.196 19.000 0.038 0.000 1.025 546 A HN 0.370 nan 8.150 nan 0.000 0.490 547 V N 1.929 121.860 119.914 0.029 0.000 2.614 547 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 547 V C 0.399 176.517 176.094 0.039 0.000 1.049 547 V CA -0.187 62.127 62.300 0.024 0.000 1.038 547 V CB 1.125 32.957 31.823 0.015 0.000 0.980 547 V HN 0.814 nan 8.190 nan 0.000 0.481 548 V N 3.981 123.922 119.914 0.044 0.000 2.348 548 V HA 0.493 4.613 4.120 -0.000 0.000 0.270 548 V C -2.075 174.044 176.094 0.041 0.000 1.037 548 V CA -1.886 60.447 62.300 0.055 0.000 0.872 548 V CB 0.252 32.121 31.823 0.077 0.000 1.002 548 V HN 0.744 nan 8.190 nan 0.000 0.464 549 P HA 0.229 nan 4.420 nan 0.000 0.271 549 P C 0.254 177.574 177.300 0.033 0.000 1.244 549 P CA -0.022 63.099 63.100 0.035 0.000 0.793 549 P CB 0.367 32.091 31.700 0.040 0.000 0.984 550 S N -0.100 115.620 115.700 0.033 0.000 2.585 550 S HA 0.351 4.821 4.470 -0.000 0.000 0.273 550 S C 1.348 175.965 174.600 0.029 0.000 1.339 550 S CA -0.059 58.162 58.200 0.034 0.000 1.028 550 S CB 0.720 63.943 63.200 0.038 0.000 0.906 550 S HN 0.505 nan 8.310 nan 0.000 0.528 551 A N 1.293 124.129 122.820 0.028 0.000 1.917 551 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 551 A C 2.303 179.914 177.584 0.045 0.000 1.182 551 A CA 1.989 54.033 52.037 0.012 0.000 0.633 551 A CB -1.265 17.789 19.000 0.089 0.000 0.819 551 A HN 1.000 nan 8.150 nan 0.000 0.448 552 Q N -0.842 118.993 119.800 0.059 0.000 2.061 552 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 552 Q C 2.066 178.103 176.000 0.061 0.000 0.984 552 Q CA 2.406 58.245 55.803 0.060 0.000 0.846 552 Q CB -0.401 28.368 28.738 0.052 0.000 0.902 552 Q HN 0.592 nan 8.270 nan 0.000 0.421 553 T N 1.565 116.152 114.554 0.054 0.000 2.684 553 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 553 T C 1.760 176.507 174.700 0.078 0.000 1.036 553 T CA 1.469 63.603 62.100 0.058 0.000 1.148 553 T CB -0.246 68.651 68.868 0.048 0.000 0.863 553 T HN 0.278 nan 8.240 nan 0.000 0.436 554 L N 0.401 121.668 121.223 0.074 0.000 2.275 554 L HA 0.000 4.340 4.340 -0.000 0.000 0.215 554 L C 1.114 178.085 176.870 0.169 0.000 1.119 554 L CA 0.903 55.808 54.840 0.107 0.000 0.790 554 L CB -0.526 41.558 42.059 0.041 0.000 0.919 554 L HN 0.355 nan 8.230 nan 0.000 0.443 555 K N -0.666 119.809 120.400 0.125 0.000 3.209 555 K HA -0.215 4.105 4.320 -0.000 0.000 0.289 555 K C 0.903 177.590 176.600 0.144 0.000 1.191 555 K CA 0.969 57.357 56.287 0.169 0.000 0.851 555 K CB -2.035 30.612 32.500 0.245 0.000 1.242 555 K HN 0.539 nan 8.250 nan 0.000 0.480 556 I N -3.433 117.088 120.570 -0.082 0.000 3.444 556 I HA -0.044 4.125 4.170 -0.000 0.000 0.287 556 I C 1.248 177.321 176.117 -0.073 0.000 1.302 556 I CA 0.731 61.794 61.300 -0.395 0.000 1.368 556 I CB -0.051 37.578 38.000 -0.619 0.000 1.048 556 I HN -0.013 nan 8.210 nan 0.000 0.487 557 T N 1.018 115.612 114.554 0.066 0.000 3.067 557 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 557 T C 0.196 174.801 174.700 -0.159 0.000 1.105 557 T CA 0.445 62.573 62.100 0.047 0.000 1.104 557 T CB -0.534 68.366 68.868 0.052 0.000 0.925 557 T HN 0.660 nan 8.240 nan 0.000 0.498 558 D N 0.001 120.357 120.400 -0.072 0.000 2.177 558 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 558 D C 0.302 176.581 176.300 -0.035 0.000 1.063 558 D CA -0.845 53.107 54.000 -0.080 0.000 0.867 558 D CB 0.509 41.349 40.800 0.067 0.000 1.168 558 D HN 0.030 nan 8.370 nan 0.000 0.445 559 F N 0.744 120.735 119.950 0.068 0.000 2.287 559 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 559 F C 2.407 178.247 175.800 0.066 0.000 1.069 559 F CA 1.066 59.095 58.000 0.049 0.000 1.372 559 F CB -0.322 38.680 39.000 0.003 0.000 1.056 559 F HN 0.439 nan 8.300 nan 0.000 0.523 560 S N -0.510 115.335 115.700 0.241 0.000 2.603 560 S HA -0.052 4.418 4.470 -0.000 0.000 0.220 560 S C 0.645 175.330 174.600 0.141 0.000 0.967 560 S CA -0.529 57.764 58.200 0.155 0.000 0.920 560 S CB -1.205 62.063 63.200 0.114 0.000 0.773 560 S HN 0.235 nan 8.310 nan 0.000 0.529 561 F N 3.396 123.367 119.950 0.035 0.000 2.647 561 F HA 0.295 4.822 4.527 -0.000 0.000 0.363 561 F C 0.357 176.173 175.800 0.027 0.000 1.130 561 F CA 0.573 58.585 58.000 0.021 0.000 1.351 561 F CB 0.369 39.362 39.000 -0.011 0.000 1.026 561 F HN 0.155 nan 8.300 nan 0.000 0.607 562 S N 2.899 117.976 115.700 -1.038 0.000 2.571 562 S HA 0.284 4.754 4.470 -0.000 0.000 0.284 562 S C 0.066 174.140 174.600 -0.876 0.000 1.128 562 S CA -0.159 57.638 58.200 -0.671 0.000 0.970 562 S CB 1.225 64.255 63.200 -0.284 0.000 1.039 562 S HN 0.789 nan 8.310 nan 0.000 0.485 563 D N 3.522 123.742 120.400 -0.300 0.000 2.271 563 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 563 D C 1.462 177.783 176.300 0.036 0.000 0.967 563 D CA 0.180 54.186 54.000 0.011 0.000 0.867 563 D CB -0.268 40.735 40.800 0.337 0.000 0.960 563 D HN 0.455 nan 8.370 nan 0.000 0.509 564 F N 2.209 122.102 119.950 -0.095 0.000 2.127 564 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 564 F C 1.779 177.544 175.800 -0.058 0.000 1.068 564 F CA 2.234 60.192 58.000 -0.069 0.000 1.263 564 F CB -0.200 38.752 39.000 -0.081 0.000 1.016 564 F HN 0.253 nan 8.300 nan 0.000 0.491 565 E N -0.443 119.686 120.200 -0.119 0.000 2.474 565 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 565 E C 0.222 176.745 176.600 -0.128 0.000 1.039 565 E CA -0.073 56.221 56.400 -0.177 0.000 0.881 565 E CB -0.269 29.388 29.700 -0.072 0.000 0.970 565 E HN 0.326 nan 8.360 nan 0.000 0.486 566 L N 2.211 123.380 121.223 -0.090 0.000 2.357 566 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 566 L C 0.659 177.486 176.870 -0.072 0.000 1.080 566 L CA -0.961 53.854 54.840 -0.042 0.000 0.803 566 L CB 1.383 43.462 42.059 0.033 0.000 1.174 566 L HN 0.085 nan 8.230 nan 0.000 0.443 567 S N -0.390 115.277 115.700 -0.056 0.000 2.645 567 S HA 0.137 4.607 4.470 -0.000 0.000 0.266 567 S C 0.496 175.066 174.600 -0.050 0.000 1.258 567 S CA -0.701 57.464 58.200 -0.059 0.000 0.990 567 S CB 1.373 64.544 63.200 -0.048 0.000 0.967 567 S HN 0.596 nan 8.310 nan 0.000 0.556 568 D N 0.476 120.851 120.400 -0.042 0.000 2.104 568 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 568 D C 1.791 178.056 176.300 -0.058 0.000 0.994 568 D CA 1.227 55.207 54.000 -0.033 0.000 0.830 568 D CB -0.462 40.297 40.800 -0.068 0.000 0.959 568 D HN 0.546 nan 8.370 nan 0.000 0.452 569 L N 0.840 122.028 121.223 -0.059 0.000 2.013 569 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 569 L C 2.104 178.956 176.870 -0.031 0.000 1.073 569 L CA 1.695 56.505 54.840 -0.050 0.000 0.753 569 L CB -0.140 41.897 42.059 -0.037 0.000 0.890 569 L HN 0.013 nan 8.230 nan 0.000 0.432 570 E N -0.853 119.332 120.200 -0.025 0.000 2.118 570 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 570 E C 2.012 178.595 176.600 -0.027 0.000 0.992 570 E CA 1.905 58.304 56.400 -0.002 0.000 0.804 570 E CB -0.097 29.612 29.700 0.015 0.000 0.741 570 E HN 0.726 nan 8.360 nan 0.000 0.458 571 T N -1.122 113.346 114.554 -0.143 0.000 2.821 571 T HA -0.029 4.320 4.350 -0.000 0.000 0.267 571 T C 2.087 176.710 174.700 -0.128 0.000 1.046 571 T CA 0.935 62.746 62.100 -0.482 0.000 1.139 571 T CB -0.209 68.163 68.868 -0.826 0.000 0.871 571 T HN 0.147 nan 8.240 nan 0.000 0.454 572 A N 1.641 124.463 122.820 0.002 0.000 1.933 572 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 572 A C 2.449 180.090 177.584 0.095 0.000 1.175 572 A CA 1.283 53.357 52.037 0.061 0.000 0.628 572 A CB -0.897 18.074 19.000 -0.049 0.000 0.814 572 A HN 0.545 nan 8.150 nan 0.000 0.444 573 L N -1.033 120.228 121.223 0.063 0.000 2.056 573 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 573 L C 2.727 179.659 176.870 0.104 0.000 1.078 573 L CA 1.151 56.039 54.840 0.080 0.000 0.749 573 L CB -0.701 41.393 42.059 0.059 0.000 0.901 573 L HN 0.475 nan 8.230 nan 0.000 0.433 574 C N -0.432 118.944 119.300 0.126 0.000 2.413 574 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 574 C C 2.954 178.030 174.990 0.143 0.000 1.248 574 C CA 1.559 60.656 59.018 0.132 0.000 1.742 574 C CB -0.904 27.022 27.740 0.310 0.000 2.017 574 C HN 0.537 nan 8.230 nan 0.000 0.481 575 T N 1.125 115.865 114.554 0.310 0.000 2.788 575 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 575 T C 1.609 176.533 174.700 0.373 0.000 1.044 575 T CA 1.357 63.688 62.100 0.385 0.000 1.139 575 T CB -0.255 68.937 68.868 0.539 0.000 0.867 575 T HN 0.505 nan 8.240 nan 0.000 0.454 576 I N 0.698 121.423 120.570 0.258 0.000 2.252 576 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 576 I C 2.797 179.027 176.117 0.190 0.000 1.102 576 I CA 1.014 62.450 61.300 0.225 0.000 1.385 576 I CB -0.262 37.826 38.000 0.147 0.000 1.064 576 I HN 0.071 nan 8.210 nan 0.000 0.414 577 R N 1.342 121.896 120.500 0.089 0.000 2.091 577 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 577 R C 2.119 178.372 176.300 -0.078 0.000 1.136 577 R CA 1.814 57.916 56.100 0.003 0.000 0.959 577 R CB -0.527 29.730 30.300 -0.071 0.000 0.856 577 R HN 0.253 nan 8.270 nan 0.000 0.437 578 M N -0.928 118.562 119.600 -0.182 0.000 2.065 578 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 578 M C 1.940 178.252 176.300 0.020 0.000 1.071 578 M CA 2.002 57.108 55.300 -0.324 0.000 1.109 578 M CB -0.430 31.984 32.600 -0.310 0.000 1.313 578 M HN 0.097 nan 8.290 nan 0.000 0.408 579 F N 0.016 120.003 119.950 0.062 0.000 2.216 579 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 579 F C 2.582 178.447 175.800 0.108 0.000 1.085 579 F CA 1.486 59.548 58.000 0.102 0.000 1.326 579 F CB -0.823 38.232 39.000 0.091 0.000 1.027 579 F HN 0.161 nan 8.300 nan 0.000 0.497 580 T N -0.859 113.857 114.554 0.270 0.000 2.668 580 T HA -0.162 4.188 4.350 -0.000 0.000 0.262 580 T C 1.301 176.099 174.700 0.163 0.000 1.045 580 T CA 1.657 63.870 62.100 0.189 0.000 1.152 580 T CB -0.346 68.608 68.868 0.144 0.000 0.864 580 T HN 0.074 nan 8.240 nan 0.000 0.419 581 D N 0.866 121.371 120.400 0.174 0.000 2.371 581 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 581 D C 1.468 177.892 176.300 0.208 0.000 0.986 581 D CA 0.365 54.487 54.000 0.204 0.000 0.899 581 D CB -0.191 40.782 40.800 0.288 0.000 0.902 581 D HN 0.320 nan 8.370 nan 0.000 0.530 582 L N -0.257 121.094 121.223 0.214 0.000 2.592 582 L HA 0.153 4.493 4.340 -0.000 0.000 0.227 582 L C 0.047 176.987 176.870 0.117 0.000 1.127 582 L CA 0.074 55.000 54.840 0.144 0.000 0.884 582 L CB -0.390 41.747 42.059 0.130 0.000 1.065 582 L HN 0.042 nan 8.230 nan 0.000 0.457 583 N N -1.172 117.600 118.700 0.121 0.000 2.782 583 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 583 N C 0.991 176.564 175.510 0.104 0.000 1.101 583 N CA 0.146 53.246 53.050 0.083 0.000 0.764 583 N CB -1.287 37.219 38.487 0.030 0.000 1.122 583 N HN 0.309 nan 8.380 nan 0.000 0.561 584 L N -0.444 120.908 121.223 0.215 0.000 2.179 584 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 584 L C 2.216 179.292 176.870 0.342 0.000 1.096 584 L CA 0.811 55.880 54.840 0.380 0.000 0.779 584 L CB -0.230 42.098 42.059 0.448 0.000 0.922 584 L HN 0.110 nan 8.230 nan 0.000 0.443 585 V N 0.752 120.813 119.914 0.245 0.000 2.295 585 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 585 V C 2.578 178.740 176.094 0.112 0.000 1.049 585 V CA 2.399 64.803 62.300 0.174 0.000 1.024 585 V CB -0.723 31.189 31.823 0.150 0.000 0.648 585 V HN 0.661 nan 8.190 nan 0.000 0.447 586 Q N -0.100 119.738 119.800 0.064 0.000 2.089 586 Q HA -0.126 4.214 4.340 -0.000 0.000 0.195 586 Q C 1.887 177.847 176.000 -0.067 0.000 0.963 586 Q CA 1.652 57.461 55.803 0.010 0.000 0.834 586 Q CB -0.564 28.175 28.738 0.001 0.000 0.906 586 Q HN 0.530 nan 8.270 nan 0.000 0.452 587 N N 0.169 118.769 118.700 -0.166 0.000 2.272 587 N HA -0.099 4.640 4.740 -0.000 0.000 0.185 587 N C 0.201 175.317 175.510 -0.655 0.000 1.014 587 N CA 1.306 54.088 53.050 -0.445 0.000 0.870 587 N CB -0.017 38.086 38.487 -0.641 0.000 0.975 587 N HN 0.331 nan 8.380 nan 0.000 0.433 588 F N -0.353 119.622 119.950 0.041 0.000 2.683 588 F HA 0.286 4.813 4.527 -0.000 0.000 0.306 588 F C 0.050 175.862 175.800 0.019 0.000 1.102 588 F CA -0.507 57.512 58.000 0.032 0.000 1.244 588 F CB 0.118 39.141 39.000 0.038 0.000 1.029 588 F HN -0.224 nan 8.300 nan 0.000 0.545 589 Q N 1.150 121.018 119.800 0.112 0.000 2.452 589 Q HA -0.212 4.128 4.340 -0.000 0.000 0.318 589 Q C -0.280 175.767 176.000 0.079 0.000 1.386 589 Q CA 0.357 56.207 55.803 0.077 0.000 0.872 589 Q CB -1.236 27.537 28.738 0.059 0.000 1.151 589 Q HN 0.503 nan 8.270 nan 0.000 0.417 590 M N 0.711 120.362 119.600 0.085 0.000 2.200 590 M HA 0.178 4.658 4.480 -0.000 0.000 0.355 590 M C 0.372 176.692 176.300 0.032 0.000 1.283 590 M CA -0.078 55.243 55.300 0.035 0.000 1.124 590 M CB 0.633 33.233 32.600 0.000 0.000 1.625 590 M HN -0.121 nan 8.290 nan 0.000 0.463 591 K N 2.347 122.756 120.400 0.015 0.000 2.339 591 K HA 0.037 4.357 4.320 -0.000 0.000 0.286 591 K C 1.041 177.667 176.600 0.044 0.000 1.050 591 K CA 0.179 56.488 56.287 0.037 0.000 0.956 591 K CB 0.100 32.612 32.500 0.020 0.000 0.990 591 K HN 0.476 nan 8.250 nan 0.000 0.475 592 H N 2.900 121.965 119.070 -0.008 0.000 2.289 592 H HA -0.234 4.322 4.556 -0.000 0.000 0.294 592 H C 1.215 176.537 175.328 -0.009 0.000 1.095 592 H CA 2.559 58.603 56.048 -0.007 0.000 1.256 592 H CB 0.501 30.264 29.762 0.002 0.000 1.359 592 H HN 0.829 nan 8.280 nan 0.000 0.487 593 E N -0.062 120.130 120.200 -0.014 0.000 2.118 593 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 593 E C 2.452 179.001 176.600 -0.085 0.000 0.992 593 E CA 1.250 57.610 56.400 -0.067 0.000 0.804 593 E CB 0.132 29.842 29.700 0.017 0.000 0.741 593 E HN 0.302 nan 8.360 nan 0.000 0.458 594 V N 1.633 121.515 119.914 -0.052 0.000 2.358 594 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 594 V C 2.441 178.509 176.094 -0.043 0.000 1.047 594 V CA 1.411 63.690 62.300 -0.036 0.000 1.035 594 V CB -0.444 31.361 31.823 -0.030 0.000 0.658 594 V HN 0.425 nan 8.190 nan 0.000 0.452 595 L N -0.537 120.619 121.223 -0.111 0.000 1.989 595 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 595 L C 2.601 179.429 176.870 -0.070 0.000 1.071 595 L CA 2.395 57.148 54.840 -0.146 0.000 0.749 595 L CB -0.482 41.439 42.059 -0.229 0.000 0.890 595 L HN 0.441 nan 8.230 nan 0.000 0.431 596 C N -0.488 118.702 119.300 -0.184 0.000 2.398 596 C HA -0.233 4.227 4.460 -0.000 0.000 0.276 596 C C 2.930 177.866 174.990 -0.091 0.000 1.222 596 C CA 1.333 60.252 59.018 -0.167 0.000 1.746 596 C CB -1.134 26.452 27.740 -0.256 0.000 2.039 596 C HN 0.519 nan 8.230 nan 0.000 0.470 597 R N -0.971 119.492 120.500 -0.062 0.000 2.081 597 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 597 R C 2.169 178.452 176.300 -0.027 0.000 1.131 597 R CA 2.110 58.181 56.100 -0.048 0.000 0.960 597 R CB -0.465 29.821 30.300 -0.024 0.000 0.856 597 R HN 0.738 nan 8.270 nan 0.000 0.436 598 W N 1.025 122.242 121.300 -0.138 0.000 2.358 598 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 598 W C 1.578 178.027 176.519 -0.117 0.000 1.208 598 W CA 1.360 58.633 57.345 -0.121 0.000 1.274 598 W CB -0.192 29.187 29.460 -0.134 0.000 1.138 598 W HN 0.037 nan 8.180 nan 0.000 0.515 599 I N 0.330 120.850 120.570 -0.083 0.000 2.286 599 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 599 I C 2.315 178.158 176.117 -0.457 0.000 1.115 599 I CA 1.316 62.453 61.300 -0.273 0.000 1.392 599 I CB -0.606 37.379 38.000 -0.025 0.000 1.065 599 I HN 0.044 nan 8.210 nan 0.000 0.418 600 L N -0.423 120.596 121.223 -0.340 0.000 2.109 600 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 600 L C 2.607 179.257 176.870 -0.366 0.000 1.086 600 L CA 0.948 55.575 54.840 -0.356 0.000 0.760 600 L CB -0.423 41.495 42.059 -0.235 0.000 0.910 600 L HN 0.145 nan 8.230 nan 0.000 0.437 601 S N -0.550 114.943 115.700 -0.345 0.000 2.402 601 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 601 S C 1.996 176.366 174.600 -0.384 0.000 1.021 601 S CA 0.891 58.904 58.200 -0.312 0.000 0.974 601 S CB -0.046 63.002 63.200 -0.254 0.000 0.800 601 S HN 0.148 nan 8.310 nan 0.000 0.484 602 V N 1.791 121.371 119.914 -0.557 0.000 2.323 602 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 602 V C 2.379 178.314 176.094 -0.265 0.000 1.041 602 V CA 1.684 63.702 62.300 -0.471 0.000 1.025 602 V CB -0.477 30.951 31.823 -0.658 0.000 0.656 602 V HN 0.411 nan 8.190 nan 0.000 0.451 603 K N 0.533 120.601 120.400 -0.555 0.000 2.063 603 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 603 K C 2.274 178.713 176.600 -0.268 0.000 1.048 603 K CA 1.960 57.811 56.287 -0.727 0.000 0.928 603 K CB -0.224 31.432 32.500 -1.406 0.000 0.713 603 K HN 0.328 nan 8.250 nan 0.000 0.442 604 K N 0.415 120.644 120.400 -0.286 0.000 2.152 604 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 604 K C 1.199 177.727 176.600 -0.119 0.000 1.048 604 K CA 1.752 57.932 56.287 -0.179 0.000 0.933 604 K CB -0.057 32.331 32.500 -0.187 0.000 0.721 604 K HN 0.138 nan 8.250 nan 0.000 0.447 605 N N -0.496 118.104 118.700 -0.167 0.000 2.515 605 N HA -0.003 4.737 4.740 -0.000 0.000 0.191 605 N C -0.925 174.440 175.510 -0.243 0.000 1.182 605 N CA 0.249 53.174 53.050 -0.207 0.000 0.879 605 N CB 0.141 38.454 38.487 -0.290 0.000 0.984 605 N HN 0.133 nan 8.380 nan 0.000 0.453 606 Y N 0.216 120.512 120.300 -0.008 0.000 2.361 606 Y HA 0.395 4.945 4.550 -0.000 0.000 0.332 606 Y C 0.328 176.258 175.900 0.049 0.000 1.101 606 Y CA -1.005 57.130 58.100 0.059 0.000 1.137 606 Y CB 1.095 39.640 38.460 0.143 0.000 1.207 606 Y HN -0.261 nan 8.280 nan 0.000 0.463 607 R N 2.879 123.517 120.500 0.229 0.000 2.202 607 R HA 0.223 4.563 4.340 -0.000 0.000 0.334 607 R C 0.595 176.980 176.300 0.141 0.000 1.036 607 R CA -0.572 55.615 56.100 0.145 0.000 0.878 607 R CB 1.054 31.427 30.300 0.122 0.000 1.067 607 R HN 0.728 nan 8.270 nan 0.000 0.457 608 K N 1.842 122.304 120.400 0.104 0.000 2.283 608 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 608 K C 1.131 177.772 176.600 0.068 0.000 1.048 608 K CA 1.617 57.955 56.287 0.086 0.000 0.948 608 K CB 0.051 32.589 32.500 0.064 0.000 0.742 608 K HN 0.585 nan 8.250 nan 0.000 0.458 609 N N -0.054 118.685 118.700 0.064 0.000 2.453 609 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 609 N C 0.178 175.724 175.510 0.061 0.000 1.041 609 N CA 0.299 53.383 53.050 0.056 0.000 0.900 609 N CB -0.016 38.501 38.487 0.051 0.000 0.961 609 N HN -0.199 nan 8.380 nan 0.000 0.443 610 V N 0.990 120.949 119.914 0.076 0.000 2.408 610 V HA 0.373 4.493 4.120 -0.000 0.000 0.267 610 V C 1.421 177.538 176.094 0.038 0.000 1.047 610 V CA -0.253 62.092 62.300 0.073 0.000 0.937 610 V CB 0.371 32.264 31.823 0.117 0.000 0.999 610 V HN 0.402 nan 8.190 nan 0.000 0.472 611 A N 4.847 127.677 122.820 0.017 0.000 1.884 611 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 611 A C 1.883 179.465 177.584 -0.003 0.000 1.197 611 A CA 2.630 54.666 52.037 -0.001 0.000 0.637 611 A CB -0.545 18.437 19.000 -0.031 0.000 0.827 611 A HN 0.969 nan 8.150 nan 0.000 0.450 612 Y N -1.001 119.148 120.300 -0.252 0.000 2.506 612 Y HA 0.229 4.779 4.550 -0.000 0.000 0.287 612 Y C 0.859 176.502 175.900 -0.427 0.000 1.147 612 Y CA 0.454 58.318 58.100 -0.394 0.000 1.241 612 Y CB -0.122 37.963 38.460 -0.625 0.000 1.279 612 Y HN 0.411 nan 8.280 nan 0.000 0.527 613 H N 2.294 121.093 119.070 -0.452 0.000 3.195 613 H HA 0.199 4.755 4.556 -0.000 0.000 0.241 613 H C -0.710 174.520 175.328 -0.165 0.000 1.823 613 H CA 0.006 55.741 56.048 -0.522 0.000 1.466 613 H CB -0.842 28.427 29.762 -0.823 0.000 1.819 613 H HN 0.440 nan 8.280 nan 0.000 0.575 614 N N -1.203 117.432 118.700 -0.109 0.000 3.167 614 N HA 0.003 4.743 4.740 -0.000 0.000 0.323 614 N C 0.866 176.175 175.510 -0.335 0.000 1.478 614 N CA -1.145 51.905 53.050 -0.000 0.000 0.753 614 N CB 0.222 38.736 38.487 0.045 0.000 1.721 614 N HN 0.368 nan 8.380 nan 0.000 0.618 615 W N 0.560 121.620 121.300 -0.401 0.000 2.302 615 W HA -0.259 4.401 4.660 -0.000 0.000 0.320 615 W C 1.066 177.386 176.519 -0.332 0.000 1.241 615 W CA 1.531 58.556 57.345 -0.532 0.000 1.264 615 W CB -0.065 29.289 29.460 -0.175 0.000 1.154 615 W HN 0.304 nan 8.180 nan 0.000 0.483 616 R N -0.139 120.113 120.500 -0.413 0.000 2.119 616 R HA -0.257 4.083 4.340 -0.000 0.000 0.246 616 R C 2.009 178.127 176.300 -0.303 0.000 1.146 616 R CA 2.308 58.185 56.100 -0.372 0.000 0.962 616 R CB -1.835 28.411 30.300 -0.090 0.000 0.863 616 R HN 0.527 nan 8.270 nan 0.000 0.442 617 H N 0.634 119.455 119.070 -0.414 0.000 2.357 617 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 617 H C 1.755 176.876 175.328 -0.344 0.000 1.082 617 H CA 1.902 57.698 56.048 -0.420 0.000 1.342 617 H CB -0.196 29.119 29.762 -0.746 0.000 1.389 617 H HN 0.184 nan 8.280 nan 0.000 0.511 618 A N 0.192 122.576 122.820 -0.728 0.000 1.902 618 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 618 A C 2.378 179.648 177.584 -0.524 0.000 1.181 618 A CA 1.436 53.114 52.037 -0.597 0.000 0.623 618 A CB -1.278 17.324 19.000 -0.664 0.000 0.818 618 A HN 0.559 nan 8.150 nan 0.000 0.443 619 F N 1.660 121.037 119.950 -0.954 0.000 2.134 619 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 619 F C 1.958 177.505 175.800 -0.422 0.000 1.097 619 F CA 1.935 59.421 58.000 -0.857 0.000 1.264 619 F CB -0.325 37.947 39.000 -1.213 0.000 1.001 619 F HN 0.211 nan 8.300 nan 0.000 0.479 620 N N -0.181 118.237 118.700 -0.470 0.000 2.244 620 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 620 N C 1.761 177.083 175.510 -0.313 0.000 1.016 620 N CA 1.804 54.639 53.050 -0.358 0.000 0.866 620 N CB -0.742 37.691 38.487 -0.089 0.000 0.980 620 N HN 0.331 nan 8.380 nan 0.000 0.430 621 T N 0.801 115.147 114.554 -0.345 0.000 2.821 621 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 621 T C 1.983 176.533 174.700 -0.249 0.000 1.046 621 T CA 1.186 63.115 62.100 -0.286 0.000 1.139 621 T CB -0.140 68.483 68.868 -0.408 0.000 0.871 621 T HN 0.314 nan 8.240 nan 0.000 0.454 622 A N 1.176 123.824 122.820 -0.287 0.000 1.968 622 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 622 A C 2.330 179.755 177.584 -0.266 0.000 1.169 622 A CA 1.011 52.914 52.037 -0.222 0.000 0.638 622 A CB -0.495 18.410 19.000 -0.158 0.000 0.812 622 A HN 0.334 nan 8.150 nan 0.000 0.446 623 Q N -0.133 119.392 119.800 -0.458 0.000 2.119 623 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 623 Q C 2.200 178.069 176.000 -0.218 0.000 0.972 623 Q CA 1.971 57.480 55.803 -0.489 0.000 0.847 623 Q CB -0.774 27.492 28.738 -0.786 0.000 0.903 623 Q HN 0.634 nan 8.270 nan 0.000 0.433 624 C N 0.328 119.538 119.300 -0.150 0.000 2.446 624 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 624 C C 2.837 177.821 174.990 -0.009 0.000 1.275 624 C CA 1.207 60.213 59.018 -0.020 0.000 1.727 624 C CB -0.941 26.822 27.740 0.038 0.000 2.010 624 C HN 0.677 nan 8.230 nan 0.000 0.486 625 M N 0.115 119.686 119.600 -0.049 0.000 2.108 625 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 625 M C 1.733 178.008 176.300 -0.042 0.000 1.066 625 M CA 1.995 57.268 55.300 -0.044 0.000 1.107 625 M CB -1.177 31.379 32.600 -0.073 0.000 1.356 625 M HN 0.497 nan 8.290 nan 0.000 0.406 626 F N 0.496 120.336 119.950 -0.184 0.000 2.102 626 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 626 F C 2.108 177.784 175.800 -0.206 0.000 1.105 626 F CA 1.884 59.769 58.000 -0.191 0.000 1.239 626 F CB -0.914 37.944 39.000 -0.235 0.000 0.991 626 F HN 0.208 nan 8.300 nan 0.000 0.474 627 A N 0.582 123.281 122.820 -0.201 0.000 1.883 627 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 627 A C 2.409 179.676 177.584 -0.528 0.000 1.186 627 A CA 2.054 53.795 52.037 -0.493 0.000 0.624 627 A CB -1.663 16.962 19.000 -0.625 0.000 0.822 627 A HN 0.540 nan 8.150 nan 0.000 0.444 628 A N -1.091 121.639 122.820 -0.150 0.000 1.972 628 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 628 A C 2.011 179.606 177.584 0.019 0.000 1.169 628 A CA 1.666 53.801 52.037 0.162 0.000 0.635 628 A CB -0.446 18.696 19.000 0.236 0.000 0.810 628 A HN 0.397 nan 8.150 nan 0.000 0.446 629 L N -0.612 120.534 121.223 -0.128 0.000 2.072 629 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 629 L C 2.337 179.077 176.870 -0.217 0.000 1.079 629 L CA 1.677 56.426 54.840 -0.150 0.000 0.752 629 L CB -0.439 41.493 42.059 -0.212 0.000 0.906 629 L HN 0.212 nan 8.230 nan 0.000 0.436 630 K N -0.919 119.241 120.400 -0.400 0.000 2.057 630 K HA 0.197 4.516 4.320 -0.000 0.000 0.209 630 K C 2.035 178.512 176.600 -0.204 0.000 1.028 630 K CA 1.221 57.286 56.287 -0.371 0.000 0.950 630 K CB -0.914 31.214 32.500 -0.620 0.000 0.784 630 K HN 0.156 nan 8.250 nan 0.000 0.448 631 A N 0.944 123.618 122.820 -0.244 0.000 2.015 631 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 631 A C 2.134 179.776 177.584 0.098 0.000 1.163 631 A CA 1.867 53.841 52.037 -0.105 0.000 0.646 631 A CB -0.776 18.077 19.000 -0.244 0.000 0.806 631 A HN 0.418 nan 8.150 nan 0.000 0.448 632 G N -1.589 107.299 108.800 0.146 0.000 2.880 632 G HA2 0.183 4.143 3.960 -0.000 0.000 0.209 632 G HA3 0.183 4.143 3.960 -0.000 0.000 0.209 632 G C 0.562 175.554 174.900 0.153 0.000 1.157 632 G CA 0.386 45.663 45.100 0.294 0.000 0.779 632 G HN 0.267 nan 8.290 nan 0.000 0.539 633 K N -0.229 120.214 120.400 0.070 0.000 3.069 633 K HA -0.152 4.168 4.320 -0.000 0.000 0.267 633 K C 0.971 177.615 176.600 0.073 0.000 1.082 633 K CA 0.474 56.790 56.287 0.049 0.000 0.782 633 K CB -1.935 30.599 32.500 0.057 0.000 1.230 633 K HN 0.397 nan 8.250 nan 0.000 0.488 634 I N -0.053 120.570 120.570 0.088 0.000 3.603 634 I HA -0.065 4.105 4.170 -0.000 0.000 0.297 634 I C 2.527 178.704 176.117 0.101 0.000 1.269 634 I CA 0.683 62.068 61.300 0.141 0.000 1.361 634 I CB -0.368 37.756 38.000 0.207 0.000 1.063 634 I HN 0.364 nan 8.210 nan 0.000 0.448 635 Q N 2.074 121.896 119.800 0.036 0.000 2.050 635 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 635 Q C 1.840 177.861 176.000 0.035 0.000 0.980 635 Q CA 1.986 57.800 55.803 0.018 0.000 0.840 635 Q CB -0.072 28.647 28.738 -0.032 0.000 0.898 635 Q HN 0.608 nan 8.270 nan 0.000 0.424 636 N N 0.117 118.836 118.700 0.031 0.000 2.573 636 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 636 N C 0.586 176.119 175.510 0.038 0.000 1.107 636 N CA 0.891 53.959 53.050 0.029 0.000 0.918 636 N CB 0.006 38.505 38.487 0.021 0.000 0.966 636 N HN 0.279 nan 8.380 nan 0.000 0.448 637 K N -0.098 120.336 120.400 0.057 0.000 2.374 637 K HA 0.312 4.632 4.320 -0.000 0.000 0.196 637 K C 0.159 176.808 176.600 0.083 0.000 1.023 637 K CA 0.110 56.431 56.287 0.057 0.000 1.103 637 K CB 0.652 33.185 32.500 0.055 0.000 0.848 637 K HN 0.147 nan 8.250 nan 0.000 0.528 638 L N 0.229 121.506 121.223 0.090 0.000 2.309 638 L HA 0.349 4.689 4.340 -0.000 0.000 0.261 638 L C 0.335 177.250 176.870 0.075 0.000 1.021 638 L CA -1.184 53.715 54.840 0.097 0.000 0.823 638 L CB 1.871 44.001 42.059 0.117 0.000 1.366 638 L HN -0.049 nan 8.230 nan 0.000 0.423 639 T N -4.377 110.223 114.554 0.078 0.000 2.874 639 T HA 0.164 4.514 4.350 -0.000 0.000 0.281 639 T C 0.504 175.268 174.700 0.107 0.000 0.994 639 T CA -0.640 61.509 62.100 0.081 0.000 1.015 639 T CB 1.250 70.166 68.868 0.080 0.000 1.028 639 T HN 0.501 nan 8.240 nan 0.000 0.523 640 D N 0.356 120.839 120.400 0.138 0.000 2.149 640 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 640 D C 2.017 178.485 176.300 0.281 0.000 0.990 640 D CA 1.007 55.143 54.000 0.226 0.000 0.839 640 D CB -0.213 40.731 40.800 0.240 0.000 0.948 640 D HN 0.499 nan 8.370 nan 0.000 0.460 641 L N 0.643 122.003 121.223 0.227 0.000 2.093 641 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 641 L C 2.293 179.184 176.870 0.037 0.000 1.085 641 L CA 1.052 55.951 54.840 0.098 0.000 0.755 641 L CB -0.295 41.814 42.059 0.084 0.000 0.904 641 L HN 0.021 nan 8.230 nan 0.000 0.435 642 E N 0.278 120.513 120.200 0.059 0.000 2.072 642 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 642 E C 2.267 178.884 176.600 0.029 0.000 0.985 642 E CA 1.119 57.543 56.400 0.040 0.000 0.801 642 E CB -0.055 29.681 29.700 0.060 0.000 0.750 642 E HN 0.485 nan 8.360 nan 0.000 0.452 643 I N 0.832 121.432 120.570 0.050 0.000 2.252 643 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 643 I C 2.497 178.615 176.117 0.002 0.000 1.102 643 I CA 0.511 61.831 61.300 0.032 0.000 1.385 643 I CB -0.152 37.884 38.000 0.060 0.000 1.064 643 I HN 0.131 nan 8.210 nan 0.000 0.414 644 L N 1.339 122.572 121.223 0.018 0.000 2.012 644 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 644 L C 2.545 179.378 176.870 -0.061 0.000 1.073 644 L CA 2.253 57.067 54.840 -0.044 0.000 0.748 644 L CB -0.730 41.206 42.059 -0.205 0.000 0.891 644 L HN 0.185 nan 8.230 nan 0.000 0.431 645 A N -0.588 122.201 122.820 -0.052 0.000 1.898 645 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 645 A C 2.263 179.846 177.584 -0.000 0.000 1.181 645 A CA 1.881 53.903 52.037 -0.025 0.000 0.620 645 A CB -0.869 18.117 19.000 -0.023 0.000 0.819 645 A HN 0.517 nan 8.150 nan 0.000 0.442 646 L N -0.807 120.405 121.223 -0.019 0.000 2.046 646 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 646 L C 2.632 179.482 176.870 -0.032 0.000 1.077 646 L CA 1.009 55.832 54.840 -0.029 0.000 0.747 646 L CB -0.498 41.532 42.059 -0.047 0.000 0.896 646 L HN 0.416 nan 8.230 nan 0.000 0.432 647 L N -0.058 121.120 121.223 -0.075 0.000 2.017 647 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 647 L C 2.555 179.438 176.870 0.022 0.000 1.073 647 L CA 1.691 56.449 54.840 -0.136 0.000 0.745 647 L CB -0.180 41.622 42.059 -0.427 0.000 0.894 647 L HN 0.231 nan 8.230 nan 0.000 0.432 648 I N -0.371 120.257 120.570 0.097 0.000 2.208 648 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 648 I C 2.769 179.070 176.117 0.307 0.000 1.097 648 I CA 1.197 62.684 61.300 0.312 0.000 1.363 648 I CB -0.502 37.618 38.000 0.199 0.000 1.051 648 I HN 0.278 nan 8.210 nan 0.000 0.413 649 A N 0.876 123.807 122.820 0.185 0.000 1.877 649 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 649 A C 2.586 180.284 177.584 0.191 0.000 1.186 649 A CA 1.987 54.135 52.037 0.186 0.000 0.620 649 A CB -0.951 18.116 19.000 0.110 0.000 0.822 649 A HN 0.434 nan 8.150 nan 0.000 0.443 650 A N -0.293 122.580 122.820 0.088 0.000 1.892 650 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 650 A C 2.169 179.858 177.584 0.176 0.000 1.188 650 A CA 1.722 53.762 52.037 0.005 0.000 0.631 650 A CB -0.686 18.266 19.000 -0.080 0.000 0.822 650 A HN 0.495 nan 8.150 nan 0.000 0.447 651 L N -0.586 120.782 121.223 0.242 0.000 2.217 651 L HA -0.084 4.255 4.340 -0.000 0.000 0.211 651 L C 2.150 179.272 176.870 0.421 0.000 1.107 651 L CA 1.346 56.387 54.840 0.335 0.000 0.783 651 L CB -0.096 42.262 42.059 0.499 0.000 0.919 651 L HN 0.332 nan 8.230 nan 0.000 0.442 652 S N -2.037 113.894 115.700 0.385 0.000 2.512 652 S HA -0.016 4.454 4.470 -0.000 0.000 0.216 652 S C 1.719 176.454 174.600 0.224 0.000 1.006 652 S CA -0.270 58.109 58.200 0.297 0.000 0.915 652 S CB -0.172 63.186 63.200 0.264 0.000 0.824 652 S HN 0.525 nan 8.310 nan 0.000 0.497 653 H N 1.438 120.598 119.070 0.150 0.000 2.518 653 H HA -0.033 4.523 4.556 -0.000 0.000 0.294 653 H C -0.164 175.125 175.328 -0.064 0.000 1.083 653 H CA 1.368 57.475 56.048 0.098 0.000 1.264 653 H CB -0.133 29.677 29.762 0.079 0.000 1.370 653 H HN 0.220 nan 8.280 nan 0.000 0.560 654 D N 0.474 120.500 120.400 -0.623 0.000 2.563 654 D HA 0.200 4.840 4.640 -0.000 0.000 0.237 654 D C 0.330 176.345 176.300 -0.474 0.000 1.282 654 D CA -0.400 53.083 54.000 -0.863 0.000 0.816 654 D CB 0.461 41.017 40.800 -0.407 0.000 1.066 654 D HN 0.227 nan 8.370 nan 0.000 0.501 655 L N 1.426 122.411 121.223 -0.396 0.000 2.653 655 L HA -0.135 4.205 4.340 -0.000 0.000 0.288 655 L C 0.863 177.609 176.870 -0.206 0.000 1.243 655 L CA 0.678 55.169 54.840 -0.580 0.000 0.906 655 L CB 0.032 41.873 42.059 -0.363 0.000 1.154 655 L HN 0.110 nan 8.230 nan 0.000 0.498 656 D N 0.881 121.107 120.400 -0.290 0.000 2.837 656 D HA -0.266 4.373 4.640 -0.000 0.000 0.230 656 D C 0.334 176.749 176.300 0.191 0.000 1.152 656 D CA 0.676 54.672 54.000 -0.006 0.000 0.736 656 D CB -0.838 39.980 40.800 0.030 0.000 1.084 656 D HN 0.525 nan 8.370 nan 0.000 0.429 657 H N 0.293 119.446 119.070 0.138 0.000 2.886 657 H HA 0.235 4.791 4.556 -0.000 0.000 0.329 657 H C 1.188 176.592 175.328 0.126 0.000 1.044 657 H CA 0.535 56.699 56.048 0.192 0.000 1.456 657 H CB 0.737 30.552 29.762 0.089 0.000 1.464 657 H HN 0.136 nan 8.280 nan 0.000 0.573 658 R N 2.170 122.749 120.500 0.132 0.000 2.334 658 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 658 R C 1.275 177.715 176.300 0.235 0.000 0.905 658 R CA 0.680 56.870 56.100 0.149 0.000 1.064 658 R CB 0.379 30.694 30.300 0.024 0.000 1.046 658 R HN 1.008 nan 8.270 nan 0.000 0.508 659 G N -0.361 108.746 108.800 0.513 0.000 2.141 659 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 659 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 659 G C -0.272 174.792 174.900 0.272 0.000 0.984 659 G CA 0.070 45.386 45.100 0.359 0.000 0.660 659 G HN 0.120 nan 8.290 nan 0.000 0.525 660 V N 2.285 122.316 119.914 0.195 0.000 2.334 660 V HA 0.392 4.512 4.120 -0.000 0.000 0.267 660 V C 0.372 176.547 176.094 0.134 0.000 1.040 660 V CA -1.025 61.341 62.300 0.110 0.000 0.866 660 V CB 0.870 32.698 31.823 0.009 0.000 1.019 660 V HN 0.361 nan 8.190 nan 0.000 0.468 661 N N 3.715 122.542 118.700 0.212 0.000 2.502 661 N HA 0.459 5.198 4.740 -0.000 0.000 0.280 661 N C -0.288 175.328 175.510 0.176 0.000 1.223 661 N CA -0.590 52.608 53.050 0.247 0.000 0.966 661 N CB 1.820 40.549 38.487 0.404 0.000 1.203 661 N HN 0.611 nan 8.380 nan 0.000 0.565 662 N N -1.039 117.755 118.700 0.156 0.000 2.909 662 N HA 0.328 5.068 4.740 -0.000 0.000 0.326 662 N C 0.396 175.885 175.510 -0.034 0.000 1.368 662 N CA -0.565 52.524 53.050 0.066 0.000 0.797 662 N CB 0.856 39.388 38.487 0.074 0.000 1.150 662 N HN 0.300 nan 8.380 nan 0.000 0.550 663 S N -1.510 114.103 115.700 -0.144 0.000 3.313 663 S HA 0.279 4.749 4.470 -0.000 0.000 0.247 663 S C -0.832 173.283 174.600 -0.808 0.000 1.058 663 S CA -0.028 57.860 58.200 -0.520 0.000 0.794 663 S CB 0.472 63.370 63.200 -0.503 0.000 0.842 663 S HN 0.450 nan 8.310 nan 0.000 0.526 677 C N 5.171 124.299 119.300 -0.288 0.000 2.539 677 C HA 0.065 4.524 4.460 -0.000 0.000 0.271 677 C C 0.945 175.666 174.990 -0.449 0.000 1.412 677 C CA 1.077 59.935 59.018 -0.267 0.000 1.729 677 C CB -1.854 25.848 27.740 -0.063 0.000 1.739 677 C HN 0.952 nan 8.230 nan 0.000 0.570 678 H N -0.250 118.002 119.070 -1.364 0.000 2.862 678 H HA -0.175 4.381 4.556 -0.000 0.000 0.290 678 H C 0.837 176.048 175.328 -0.195 0.000 1.211 678 H CA 0.994 56.474 56.048 -0.946 0.000 1.140 678 H CB -1.871 27.627 29.762 -0.441 0.000 1.341 678 H HN 0.622 nan 8.280 nan 0.000 0.392 679 S N -0.557 115.124 115.700 -0.032 0.000 3.491 679 S HA -0.221 4.249 4.470 -0.000 0.000 0.371 679 S C 1.721 176.428 174.600 0.178 0.000 0.980 679 S CA 0.583 58.852 58.200 0.114 0.000 1.204 679 S CB -0.913 62.340 63.200 0.088 0.000 0.915 679 S HN 0.434 nan 8.310 nan 0.000 0.482 680 I N -0.567 120.072 120.570 0.115 0.000 2.208 680 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 680 I C 2.363 178.504 176.117 0.039 0.000 1.097 680 I CA 1.894 63.252 61.300 0.098 0.000 1.363 680 I CB -0.934 37.070 38.000 0.006 0.000 1.051 680 I HN 0.507 nan 8.210 nan 0.000 0.413 681 M N 1.275 120.849 119.600 -0.042 0.000 2.099 681 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 681 M C 2.119 178.197 176.300 -0.369 0.000 1.067 681 M CA 1.631 56.804 55.300 -0.212 0.000 1.124 681 M CB -0.454 32.050 32.600 -0.160 0.000 1.353 681 M HN 0.190 nan 8.290 nan 0.000 0.410 682 E N -1.358 118.796 120.200 -0.077 0.000 2.150 682 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 682 E C 2.002 178.620 176.600 0.030 0.000 0.985 682 E CA 1.250 57.688 56.400 0.064 0.000 0.814 682 E CB -1.083 28.676 29.700 0.099 0.000 0.752 682 E HN 0.628 nan 8.360 nan 0.000 0.466 683 H N 0.234 119.343 119.070 0.065 0.000 2.387 683 H HA -0.099 4.456 4.556 -0.000 0.000 0.299 683 H C 2.153 177.564 175.328 0.138 0.000 1.090 683 H CA 1.701 57.821 56.048 0.120 0.000 1.332 683 H CB -0.203 29.606 29.762 0.079 0.000 1.386 683 H HN 0.355 nan 8.280 nan 0.000 0.516 684 H N 0.455 119.543 119.070 0.030 0.000 2.357 684 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 684 H C 2.120 177.436 175.328 -0.021 0.000 1.082 684 H CA 1.678 57.692 56.048 -0.056 0.000 1.342 684 H CB -0.018 29.623 29.762 -0.202 0.000 1.389 684 H HN 0.312 nan 8.280 nan 0.000 0.511 685 H N -0.957 118.110 119.070 -0.006 0.000 2.353 685 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 685 H C 2.126 177.440 175.328 -0.024 0.000 1.090 685 H CA 1.444 57.448 56.048 -0.074 0.000 1.327 685 H CB -0.994 28.789 29.762 0.036 0.000 1.383 685 H HN 0.433 nan 8.280 nan 0.000 0.508 686 F N 2.412 122.411 119.950 0.083 0.000 2.102 686 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 686 F C 1.863 177.679 175.800 0.026 0.000 1.105 686 F CA 1.316 59.354 58.000 0.064 0.000 1.239 686 F CB -0.134 38.907 39.000 0.069 0.000 0.991 686 F HN -0.021 nan 8.300 nan 0.000 0.474 687 D N -0.016 120.354 120.400 -0.050 0.000 2.149 687 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 687 D C 2.069 178.220 176.300 -0.248 0.000 0.990 687 D CA 1.426 55.336 54.000 -0.150 0.000 0.839 687 D CB -0.421 40.378 40.800 -0.002 0.000 0.948 687 D HN 0.366 nan 8.370 nan 0.000 0.460 688 Q N 0.151 119.785 119.800 -0.276 0.000 2.123 688 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 688 Q C 2.207 178.085 176.000 -0.203 0.000 0.966 688 Q CA 0.759 56.403 55.803 -0.264 0.000 0.845 688 Q CB -0.570 27.971 28.738 -0.327 0.000 0.907 688 Q HN 0.324 nan 8.270 nan 0.000 0.439 689 C N -0.816 118.360 119.300 -0.207 0.000 2.453 689 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 689 C C 2.458 177.349 174.990 -0.164 0.000 1.262 689 C CA 0.753 59.695 59.018 -0.128 0.000 1.718 689 C CB -1.138 26.561 27.740 -0.068 0.000 2.031 689 C HN 0.636 nan 8.230 nan 0.000 0.480 690 L N 1.253 122.230 121.223 -0.410 0.000 2.017 690 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 690 L C 2.492 179.290 176.870 -0.120 0.000 1.073 690 L CA 2.612 57.261 54.840 -0.319 0.000 0.745 690 L CB -0.902 40.857 42.059 -0.500 0.000 0.894 690 L HN 0.514 nan 8.230 nan 0.000 0.432 691 M N -0.969 118.553 119.600 -0.130 0.000 2.073 691 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 691 M C 2.210 178.496 176.300 -0.024 0.000 1.070 691 M CA 2.317 57.577 55.300 -0.067 0.000 1.103 691 M CB -0.274 32.275 32.600 -0.085 0.000 1.321 691 M HN 0.343 nan 8.290 nan 0.000 0.405 692 I N 0.206 120.765 120.570 -0.019 0.000 2.315 692 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 692 I C 2.224 178.441 176.117 0.166 0.000 1.117 692 I CA 1.016 62.337 61.300 0.035 0.000 1.404 692 I CB -0.430 37.553 38.000 -0.028 0.000 1.071 692 I HN 0.388 nan 8.210 nan 0.000 0.419 693 L N 0.678 122.015 121.223 0.191 0.000 2.265 693 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 693 L C 1.884 178.822 176.870 0.114 0.000 1.117 693 L CA 1.027 55.980 54.840 0.187 0.000 0.782 693 L CB -0.470 41.668 42.059 0.131 0.000 0.914 693 L HN 0.392 nan 8.230 nan 0.000 0.441 694 N N -0.888 117.860 118.700 0.079 0.000 2.388 694 N HA -0.007 4.732 4.740 -0.000 0.000 0.176 694 N C 0.751 176.279 175.510 0.030 0.000 1.062 694 N CA 0.378 53.458 53.050 0.050 0.000 0.895 694 N CB 0.179 38.690 38.487 0.041 0.000 1.018 694 N HN 0.201 nan 8.380 nan 0.000 0.456 695 S N 3.044 118.764 115.700 0.033 0.000 2.546 695 S HA 0.097 4.567 4.470 -0.000 0.000 0.290 695 S C -2.429 172.181 174.600 0.017 0.000 1.290 695 S CA -1.047 57.163 58.200 0.016 0.000 1.069 695 S CB 0.328 63.533 63.200 0.008 0.000 0.846 695 S HN 0.099 nan 8.310 nan 0.000 0.495 696 P HA 0.138 nan 4.420 nan 0.000 0.262 696 P C 1.171 178.473 177.300 0.003 0.000 1.182 696 P CA 1.300 64.399 63.100 -0.001 0.000 0.761 696 P CB 0.141 31.837 31.700 -0.007 0.000 0.795 697 G N 3.721 112.523 108.800 0.004 0.000 2.217 697 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 697 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 697 G C 0.821 175.735 174.900 0.023 0.000 0.990 697 G CA -0.069 45.033 45.100 0.005 0.000 0.627 697 G HN 0.598 nan 8.290 nan 0.000 0.522 698 N N 0.368 119.098 118.700 0.050 0.000 2.184 698 N HA 0.066 4.806 4.740 -0.000 0.000 0.206 698 N C 0.361 175.936 175.510 0.108 0.000 1.151 698 N CA -0.025 53.102 53.050 0.129 0.000 0.878 698 N CB 0.366 38.962 38.487 0.181 0.000 1.014 698 N HN 0.574 nan 8.380 nan 0.000 0.512 699 Q N 1.740 121.559 119.800 0.032 0.000 2.780 699 Q HA 0.101 4.441 4.340 -0.000 0.000 0.234 699 Q C 1.595 177.553 176.000 -0.071 0.000 1.355 699 Q CA -0.019 55.778 55.803 -0.011 0.000 0.919 699 Q CB -0.459 28.269 28.738 -0.018 0.000 1.645 699 Q HN 0.523 nan 8.270 nan 0.000 0.568 700 I N -2.502 117.964 120.570 -0.173 0.000 3.001 700 I HA -0.153 4.017 4.170 -0.000 0.000 0.268 700 I C 1.116 177.120 176.117 -0.188 0.000 1.267 700 I CA 0.886 62.032 61.300 -0.257 0.000 1.472 700 I CB -0.032 37.625 38.000 -0.572 0.000 1.089 700 I HN 0.416 nan 8.210 nan 0.000 0.468 701 L N 1.499 122.648 121.223 -0.123 0.000 2.567 701 L HA 0.153 4.493 4.340 -0.000 0.000 0.225 701 L C 1.274 178.146 176.870 0.004 0.000 1.119 701 L CA -0.098 54.721 54.840 -0.036 0.000 0.871 701 L CB -0.187 41.936 42.059 0.106 0.000 1.036 701 L HN 0.391 nan 8.230 nan 0.000 0.459 702 S N -0.299 115.381 115.700 -0.033 0.000 2.549 702 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 702 S C 1.006 175.607 174.600 0.000 0.000 1.320 702 S CA 0.296 58.469 58.200 -0.044 0.000 1.058 702 S CB 1.431 64.600 63.200 -0.052 0.000 0.882 702 S HN 0.467 nan 8.310 nan 0.000 0.498 703 G N 2.347 111.159 108.800 0.020 0.000 2.480 703 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.193 703 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.193 703 G C -0.126 174.841 174.900 0.112 0.000 1.004 703 G CA -0.273 44.867 45.100 0.067 0.000 0.696 703 G HN 0.723 nan 8.290 nan 0.000 0.478 704 L N 2.577 123.861 121.223 0.101 0.000 2.399 704 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 704 L C 1.578 178.506 176.870 0.097 0.000 1.114 704 L CA -0.189 54.731 54.840 0.133 0.000 0.804 704 L CB 1.406 43.532 42.059 0.111 0.000 1.146 704 L HN 0.445 nan 8.230 nan 0.000 0.451 705 S N 1.454 117.218 115.700 0.107 0.000 2.617 705 S HA 0.219 4.689 4.470 -0.000 0.000 0.255 705 S C 1.138 175.791 174.600 0.088 0.000 1.318 705 S CA -0.541 57.706 58.200 0.077 0.000 0.978 705 S CB 0.700 63.946 63.200 0.077 0.000 0.961 705 S HN 0.522 nan 8.310 nan 0.000 0.582 706 I N 1.215 121.827 120.570 0.069 0.000 2.353 706 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 706 I C 2.774 178.970 176.117 0.132 0.000 1.119 706 I CA 1.756 63.110 61.300 0.090 0.000 1.417 706 I CB -0.695 37.337 38.000 0.054 0.000 1.078 706 I HN 0.915 nan 8.210 nan 0.000 0.421 707 E N 1.555 121.813 120.200 0.097 0.000 2.150 707 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 707 E C 1.756 178.411 176.600 0.093 0.000 0.985 707 E CA 1.089 57.542 56.400 0.087 0.000 0.814 707 E CB -0.247 29.492 29.700 0.066 0.000 0.752 707 E HN 0.506 nan 8.360 nan 0.000 0.466 708 E N 0.048 120.312 120.200 0.107 0.000 2.047 708 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 708 E C 1.865 178.518 176.600 0.090 0.000 0.987 708 E CA 1.170 57.628 56.400 0.096 0.000 0.799 708 E CB -0.325 29.448 29.700 0.121 0.000 0.752 708 E HN 0.337 nan 8.360 nan 0.000 0.449 709 Y N 2.275 122.574 120.300 -0.002 0.000 2.128 709 Y HA -0.282 4.267 4.550 -0.000 0.000 0.284 709 Y C 2.327 178.233 175.900 0.009 0.000 1.154 709 Y CA 1.962 60.055 58.100 -0.012 0.000 1.149 709 Y CB -0.031 38.426 38.460 -0.004 0.000 0.976 709 Y HN -0.176 nan 8.280 nan 0.000 0.505 710 K N -0.814 119.644 120.400 0.096 0.000 2.032 710 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 710 K C 1.945 178.518 176.600 -0.045 0.000 1.048 710 K CA 2.067 58.362 56.287 0.014 0.000 0.927 710 K CB -0.314 32.236 32.500 0.085 0.000 0.712 710 K HN 0.356 nan 8.250 nan 0.000 0.441 711 T N 0.317 114.862 114.554 -0.014 0.000 2.643 711 T HA -0.123 4.226 4.350 -0.000 0.000 0.264 711 T C 1.816 176.484 174.700 -0.053 0.000 1.045 711 T CA 1.990 64.080 62.100 -0.017 0.000 1.155 711 T CB -0.548 68.327 68.868 0.011 0.000 0.863 711 T HN 0.360 nan 8.240 nan 0.000 0.420 712 T N 2.889 117.392 114.554 -0.085 0.000 2.665 712 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 712 T C 1.928 176.554 174.700 -0.124 0.000 1.035 712 T CA 0.754 62.785 62.100 -0.114 0.000 1.151 712 T CB -0.421 68.347 68.868 -0.166 0.000 0.862 712 T HN 0.064 nan 8.240 nan 0.000 0.438 713 L N 1.264 122.357 121.223 -0.217 0.000 2.042 713 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 713 L C 2.622 179.476 176.870 -0.028 0.000 1.076 713 L CA 1.740 56.491 54.840 -0.148 0.000 0.749 713 L CB -0.947 40.929 42.059 -0.305 0.000 0.893 713 L HN 0.262 nan 8.230 nan 0.000 0.432 714 K N 0.737 121.100 120.400 -0.062 0.000 2.032 714 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 714 K C 2.057 178.619 176.600 -0.062 0.000 1.048 714 K CA 1.561 57.812 56.287 -0.061 0.000 0.927 714 K CB -0.249 32.227 32.500 -0.040 0.000 0.712 714 K HN 0.319 nan 8.250 nan 0.000 0.441 715 I N 0.867 121.413 120.570 -0.040 0.000 2.315 715 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 715 I C 2.400 178.510 176.117 -0.012 0.000 1.117 715 I CA 0.842 62.125 61.300 -0.028 0.000 1.404 715 I CB -0.197 37.791 38.000 -0.019 0.000 1.071 715 I HN 0.087 nan 8.210 nan 0.000 0.419 716 I N 0.875 121.459 120.570 0.024 0.000 2.286 716 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 716 I C 2.656 178.850 176.117 0.128 0.000 1.115 716 I CA 1.393 62.757 61.300 0.107 0.000 1.392 716 I CB -0.307 37.801 38.000 0.181 0.000 1.065 716 I HN 0.215 nan 8.210 nan 0.000 0.418 717 K N 0.914 121.298 120.400 -0.026 0.000 2.025 717 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 717 K C 2.141 178.601 176.600 -0.233 0.000 1.049 717 K CA 1.388 57.413 56.287 -0.436 0.000 0.933 717 K CB 0.002 31.963 32.500 -0.898 0.000 0.714 717 K HN 0.339 nan 8.250 nan 0.000 0.438 718 Q N -0.101 119.611 119.800 -0.147 0.000 2.124 718 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 718 Q C 2.149 178.114 176.000 -0.058 0.000 0.977 718 Q CA 1.296 57.040 55.803 -0.097 0.000 0.850 718 Q CB -0.162 28.532 28.738 -0.072 0.000 0.901 718 Q HN 0.391 nan 8.270 nan 0.000 0.429 719 A N 1.422 124.223 122.820 -0.031 0.000 1.858 719 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 719 A C 2.092 179.692 177.584 0.026 0.000 1.190 719 A CA 1.247 53.276 52.037 -0.013 0.000 0.617 719 A CB -0.691 18.312 19.000 0.005 0.000 0.827 719 A HN 0.290 nan 8.150 nan 0.000 0.443 720 I N -0.186 120.434 120.570 0.083 0.000 2.226 720 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 720 I C 2.294 178.477 176.117 0.110 0.000 1.100 720 I CA 1.098 62.494 61.300 0.160 0.000 1.374 720 I CB -0.341 37.816 38.000 0.262 0.000 1.057 720 I HN 0.301 nan 8.210 nan 0.000 0.413 721 L N 0.511 121.737 121.223 0.006 0.000 2.141 721 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 721 L C 2.787 179.667 176.870 0.016 0.000 1.094 721 L CA 1.025 55.840 54.840 -0.042 0.000 0.763 721 L CB -0.755 41.218 42.059 -0.144 0.000 0.908 721 L HN 0.223 nan 8.230 nan 0.000 0.437 722 A N 0.270 123.094 122.820 0.007 0.000 2.070 722 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 722 A C 2.266 179.878 177.584 0.047 0.000 1.159 722 A CA 1.855 53.897 52.037 0.008 0.000 0.656 722 A CB -0.835 18.142 19.000 -0.038 0.000 0.800 722 A HN 0.530 nan 8.150 nan 0.000 0.453 723 T N -2.219 112.386 114.554 0.085 0.000 3.163 723 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 723 T C 0.344 175.151 174.700 0.179 0.000 1.156 723 T CA 0.551 62.732 62.100 0.136 0.000 1.072 723 T CB -0.496 68.524 68.868 0.253 0.000 0.937 723 T HN 0.346 nan 8.240 nan 0.000 0.528 724 D N 0.830 121.325 120.400 0.158 0.000 2.365 724 D HA 0.177 4.817 4.640 -0.000 0.000 0.237 724 D C 1.083 177.496 176.300 0.189 0.000 1.190 724 D CA -0.797 53.311 54.000 0.180 0.000 0.867 724 D CB 0.521 41.423 40.800 0.170 0.000 1.050 724 D HN -0.088 nan 8.370 nan 0.000 0.491 725 L N 4.281 125.632 121.223 0.213 0.000 2.089 725 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 725 L C 2.252 179.280 176.870 0.265 0.000 1.079 725 L CA 2.063 57.060 54.840 0.261 0.000 0.758 725 L CB -0.977 41.242 42.059 0.266 0.000 0.891 725 L HN 0.641 nan 8.230 nan 0.000 0.433 726 A N -1.189 121.759 122.820 0.214 0.000 1.940 726 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 726 A C 2.304 179.904 177.584 0.027 0.000 1.176 726 A CA 1.752 53.883 52.037 0.156 0.000 0.631 726 A CB -0.658 18.492 19.000 0.249 0.000 0.814 726 A HN 0.432 nan 8.150 nan 0.000 0.446 727 L N -2.056 119.193 121.223 0.043 0.000 2.156 727 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 727 L C 2.558 179.411 176.870 -0.027 0.000 1.095 727 L CA 1.387 56.198 54.840 -0.049 0.000 0.770 727 L CB -0.581 41.475 42.059 -0.005 0.000 0.914 727 L HN 0.626 nan 8.230 nan 0.000 0.439 728 Y N 1.157 121.423 120.300 -0.056 0.000 2.097 728 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 728 Y C 2.326 178.165 175.900 -0.102 0.000 1.152 728 Y CA 1.571 59.620 58.100 -0.086 0.000 1.136 728 Y CB -0.354 38.083 38.460 -0.039 0.000 0.975 728 Y HN 0.002 nan 8.280 nan 0.000 0.498 729 I N 0.271 120.687 120.570 -0.256 0.000 2.361 729 I HA -0.260 3.909 4.170 -0.000 0.000 0.251 729 I C 2.286 178.239 176.117 -0.274 0.000 1.133 729 I CA 1.685 62.795 61.300 -0.317 0.000 1.413 729 I CB -0.383 37.588 38.000 -0.048 0.000 1.073 729 I HN 0.115 nan 8.210 nan 0.000 0.424 730 K N 1.061 121.334 120.400 -0.211 0.000 2.288 730 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 730 K C 1.934 178.415 176.600 -0.199 0.000 1.048 730 K CA 1.311 57.479 56.287 -0.198 0.000 0.956 730 K CB 0.070 32.431 32.500 -0.232 0.000 0.746 730 K HN 0.224 nan 8.250 nan 0.000 0.461 731 R N -1.147 119.205 120.500 -0.248 0.000 2.257 731 R HA 0.153 4.493 4.340 -0.000 0.000 0.195 731 R C 2.010 178.128 176.300 -0.303 0.000 0.921 731 R CA 0.417 56.385 56.100 -0.220 0.000 1.069 731 R CB 0.002 30.196 30.300 -0.175 0.000 1.115 731 R HN 0.134 nan 8.270 nan 0.000 0.571 732 R N 0.820 120.991 120.500 -0.547 0.000 2.139 732 R HA -0.068 4.271 4.340 -0.000 0.000 0.243 732 R C 1.944 177.781 176.300 -0.772 0.000 1.145 732 R CA 1.749 57.333 56.100 -0.859 0.000 0.976 732 R CB -0.980 28.477 30.300 -1.405 0.000 0.866 732 R HN 0.179 nan 8.270 nan 0.000 0.449 733 G N 1.521 110.070 108.800 -0.418 0.000 2.529 733 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.219 733 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.219 733 G C 1.360 176.224 174.900 -0.060 0.000 1.177 733 G CA 1.125 46.129 45.100 -0.160 0.000 0.773 733 G HN 0.621 nan 8.290 nan 0.000 0.573 734 E N -0.658 119.518 120.200 -0.040 0.000 2.077 734 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 734 E C 2.143 178.809 176.600 0.110 0.000 0.989 734 E CA 0.848 57.280 56.400 0.052 0.000 0.800 734 E CB -0.285 29.471 29.700 0.093 0.000 0.746 734 E HN 0.389 nan 8.360 nan 0.000 0.452 735 F N 0.589 120.478 119.950 -0.103 0.000 2.134 735 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 735 F C 1.713 177.556 175.800 0.071 0.000 1.097 735 F CA 1.294 59.259 58.000 -0.058 0.000 1.264 735 F CB -0.319 38.557 39.000 -0.205 0.000 1.001 735 F HN 0.041 nan 8.300 nan 0.000 0.479 736 F N 0.807 120.717 119.950 -0.067 0.000 2.234 736 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 736 F C 2.496 178.200 175.800 -0.161 0.000 1.087 736 F CA 0.902 58.799 58.000 -0.170 0.000 1.340 736 F CB -1.323 37.649 39.000 -0.047 0.000 1.031 736 F HN 0.024 nan 8.300 nan 0.000 0.500 737 E N 0.548 120.807 120.200 0.098 0.000 2.051 737 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 737 E C 2.524 179.123 176.600 -0.001 0.000 0.991 737 E CA 0.875 57.299 56.400 0.040 0.000 0.799 737 E CB -0.642 29.085 29.700 0.045 0.000 0.748 737 E HN 0.343 nan 8.360 nan 0.000 0.449 738 L N 0.726 121.955 121.223 0.010 0.000 1.989 738 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 738 L C 2.513 179.355 176.870 -0.046 0.000 1.071 738 L CA 0.884 55.746 54.840 0.038 0.000 0.749 738 L CB -0.564 41.611 42.059 0.193 0.000 0.890 738 L HN 0.151 nan 8.230 nan 0.000 0.431 739 I N -0.061 120.385 120.570 -0.207 0.000 2.248 739 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 739 I C 2.744 178.707 176.117 -0.257 0.000 1.107 739 I CA 1.439 62.567 61.300 -0.287 0.000 1.373 739 I CB -1.176 36.562 38.000 -0.436 0.000 1.055 739 I HN 0.328 nan 8.210 nan 0.000 0.418 740 R N 2.067 122.458 120.500 -0.182 0.000 2.062 740 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 740 R C 2.039 178.272 176.300 -0.112 0.000 1.136 740 R CA 1.631 57.638 56.100 -0.155 0.000 0.948 740 R CB -0.528 29.717 30.300 -0.091 0.000 0.845 740 R HN 0.236 nan 8.270 nan 0.000 0.430 741 K N 0.287 120.647 120.400 -0.067 0.000 2.519 741 K HA -0.049 4.270 4.320 -0.000 0.000 0.196 741 K C 0.204 176.777 176.600 -0.045 0.000 1.041 741 K CA 0.824 57.086 56.287 -0.042 0.000 0.954 741 K CB -0.195 32.294 32.500 -0.017 0.000 0.774 741 K HN 0.290 nan 8.250 nan 0.000 0.480 742 N N 1.176 119.837 118.700 -0.066 0.000 2.776 742 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 742 N C -0.540 174.966 175.510 -0.007 0.000 1.111 742 N CA 1.008 54.025 53.050 -0.054 0.000 0.711 742 N CB -0.857 37.596 38.487 -0.057 0.000 1.065 742 N HN 0.527 nan 8.380 nan 0.000 0.556 743 Q N -1.514 118.297 119.800 0.019 0.000 2.115 743 Q HA 0.210 4.550 4.340 -0.000 0.000 0.249 743 Q C -0.231 175.812 176.000 0.070 0.000 0.830 743 Q CA -0.653 55.168 55.803 0.030 0.000 1.104 743 Q CB 0.166 28.912 28.738 0.014 0.000 1.207 743 Q HN 0.348 nan 8.270 nan 0.000 0.464 744 F N 2.932 122.848 119.950 -0.056 0.000 2.495 744 F HA 0.299 4.826 4.527 -0.000 0.000 0.365 744 F C -0.296 175.488 175.800 -0.027 0.000 1.090 744 F CA -0.297 57.678 58.000 -0.041 0.000 1.235 744 F CB 0.801 39.754 39.000 -0.078 0.000 1.119 744 F HN 0.204 nan 8.300 nan 0.000 0.562 745 N N 6.181 124.439 118.700 -0.736 0.000 2.609 745 N HA 0.207 4.947 4.740 -0.000 0.000 0.268 745 N C 0.014 175.122 175.510 -0.670 0.000 1.106 745 N CA -0.455 52.273 53.050 -0.537 0.000 0.823 745 N CB 0.586 38.923 38.487 -0.249 0.000 1.263 745 N HN 0.754 nan 8.380 nan 0.000 0.533 746 L N 1.086 121.918 121.223 -0.651 0.000 2.447 746 L HA -0.043 4.297 4.340 -0.000 0.000 0.225 746 L C 1.427 178.175 176.870 -0.205 0.000 1.148 746 L CA 0.805 55.396 54.840 -0.416 0.000 0.808 746 L CB -0.020 41.883 42.059 -0.259 0.000 0.928 746 L HN 0.596 nan 8.230 nan 0.000 0.448 747 E N -0.143 119.950 120.200 -0.179 0.000 2.482 747 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 747 E C 0.437 176.992 176.600 -0.075 0.000 1.047 747 E CA 0.145 56.487 56.400 -0.097 0.000 0.869 747 E CB -0.014 29.639 29.700 -0.079 0.000 0.836 747 E HN 0.180 nan 8.360 nan 0.000 0.520 748 D N -0.443 119.895 120.400 -0.103 0.000 2.313 748 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 748 D C -1.869 174.429 176.300 -0.003 0.000 1.142 748 D CA -2.340 51.633 54.000 -0.045 0.000 0.847 748 D CB 1.546 42.317 40.800 -0.048 0.000 1.082 748 D HN -0.123 nan 8.370 nan 0.000 0.480 749 P HA -0.210 nan 4.420 nan 0.000 0.216 749 P C 1.334 178.682 177.300 0.081 0.000 1.157 749 P CA 1.255 64.385 63.100 0.050 0.000 0.880 749 P CB -0.002 31.730 31.700 0.053 0.000 0.791 750 H N -0.069 119.011 119.070 0.017 0.000 2.353 750 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 750 H C 1.766 177.136 175.328 0.071 0.000 1.090 750 H CA 1.567 57.637 56.048 0.036 0.000 1.327 750 H CB -0.125 29.654 29.762 0.028 0.000 1.383 750 H HN 0.191 nan 8.280 nan 0.000 0.508 751 Q N 0.093 119.946 119.800 0.089 0.000 2.364 751 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 751 Q C 2.199 178.277 176.000 0.131 0.000 0.970 751 Q CA 1.028 56.885 55.803 0.090 0.000 0.888 751 Q CB 0.203 28.897 28.738 -0.074 0.000 0.951 751 Q HN 0.191 nan 8.270 nan 0.000 0.469 752 K N 1.563 122.004 120.400 0.068 0.000 2.044 752 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 752 K C 1.539 178.235 176.600 0.159 0.000 1.049 752 K CA 1.427 57.798 56.287 0.140 0.000 0.945 752 K CB 0.042 32.588 32.500 0.075 0.000 0.724 752 K HN 0.118 nan 8.250 nan 0.000 0.440 753 E N 0.263 120.488 120.200 0.041 0.000 2.058 753 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 753 E C 1.922 178.492 176.600 -0.051 0.000 0.997 753 E CA 1.360 57.748 56.400 -0.019 0.000 0.801 753 E CB -0.305 29.352 29.700 -0.071 0.000 0.746 753 E HN 0.195 nan 8.360 nan 0.000 0.450 754 L N 0.742 121.912 121.223 -0.089 0.000 2.043 754 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 754 L C 2.140 178.961 176.870 -0.081 0.000 1.075 754 L CA 1.643 56.423 54.840 -0.100 0.000 0.752 754 L CB -0.603 41.434 42.059 -0.037 0.000 0.891 754 L HN 0.085 nan 8.230 nan 0.000 0.432 755 F N -0.279 119.651 119.950 -0.034 0.000 2.102 755 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 755 F C 2.115 177.841 175.800 -0.124 0.000 1.105 755 F CA 1.825 59.786 58.000 -0.065 0.000 1.239 755 F CB -0.508 38.658 39.000 0.276 0.000 0.991 755 F HN 0.058 nan 8.300 nan 0.000 0.474 756 L N -0.159 120.949 121.223 -0.191 0.000 2.127 756 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 756 L C 2.741 179.440 176.870 -0.285 0.000 1.089 756 L CA 1.137 55.812 54.840 -0.275 0.000 0.757 756 L CB -1.340 40.667 42.059 -0.087 0.000 0.899 756 L HN 0.269 nan 8.230 nan 0.000 0.434 757 A N -0.182 122.499 122.820 -0.233 0.000 1.873 757 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 757 A C 2.329 179.759 177.584 -0.256 0.000 1.186 757 A CA 1.383 53.302 52.037 -0.197 0.000 0.616 757 A CB -0.348 18.559 19.000 -0.155 0.000 0.823 757 A HN 0.240 nan 8.150 nan 0.000 0.442 758 M N -1.057 118.307 119.600 -0.392 0.000 2.159 758 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 758 M C 2.169 178.220 176.300 -0.415 0.000 1.063 758 M CA 1.180 56.218 55.300 -0.437 0.000 1.110 758 M CB -1.348 30.746 32.600 -0.844 0.000 1.374 758 M HN 0.429 nan 8.290 nan 0.000 0.411 759 L N 0.473 121.369 121.223 -0.545 0.000 2.017 759 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 759 L C 2.382 179.082 176.870 -0.284 0.000 1.073 759 L CA 1.732 56.292 54.840 -0.467 0.000 0.745 759 L CB -0.586 41.095 42.059 -0.629 0.000 0.894 759 L HN 0.185 nan 8.230 nan 0.000 0.432 760 M N -1.242 118.205 119.600 -0.255 0.000 2.065 760 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 760 M C 2.443 178.629 176.300 -0.190 0.000 1.069 760 M CA 2.354 57.536 55.300 -0.197 0.000 1.110 760 M CB -1.713 30.796 32.600 -0.152 0.000 1.328 760 M HN 0.475 nan 8.290 nan 0.000 0.405 761 T N 0.277 114.716 114.554 -0.192 0.000 2.833 761 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 761 T C 1.752 176.313 174.700 -0.232 0.000 1.054 761 T CA 1.683 63.656 62.100 -0.211 0.000 1.135 761 T CB -0.090 68.594 68.868 -0.306 0.000 0.869 761 T HN 0.384 nan 8.240 nan 0.000 0.466 762 A N 0.187 122.856 122.820 -0.251 0.000 1.898 762 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 762 A C 2.829 180.432 177.584 0.032 0.000 1.181 762 A CA 1.608 53.511 52.037 -0.222 0.000 0.620 762 A CB -1.267 17.602 19.000 -0.218 0.000 0.819 762 A HN 0.721 nan 8.150 nan 0.000 0.442 763 C N -0.684 118.600 119.300 -0.026 0.000 2.440 763 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 763 C C 2.424 177.406 174.990 -0.013 0.000 1.295 763 C CA 1.053 60.069 59.018 -0.004 0.000 1.738 763 C CB -1.081 26.608 27.740 -0.085 0.000 1.987 763 C HN 0.700 nan 8.230 nan 0.000 0.492 764 D N 0.576 120.940 120.400 -0.060 0.000 2.178 764 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 764 D C 1.433 177.877 176.300 0.239 0.000 0.980 764 D CA 1.111 55.123 54.000 0.020 0.000 0.842 764 D CB -0.047 40.743 40.800 -0.016 0.000 0.948 764 D HN 0.239 nan 8.370 nan 0.000 0.472 765 L N 0.321 121.666 121.223 0.203 0.000 2.667 765 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 765 L C 2.137 179.192 176.870 0.308 0.000 1.138 765 L CA 0.269 55.287 54.840 0.297 0.000 0.921 765 L CB -0.414 41.816 42.059 0.285 0.000 1.180 765 L HN -0.002 nan 8.230 nan 0.000 0.487 766 S N -0.341 115.507 115.700 0.247 0.000 2.428 766 S HA -0.314 4.156 4.470 -0.000 0.000 0.240 766 S C 2.168 176.835 174.600 0.112 0.000 1.036 766 S CA 1.216 59.514 58.200 0.164 0.000 1.009 766 S CB -0.453 62.823 63.200 0.127 0.000 0.803 766 S HN 0.380 nan 8.310 nan 0.000 0.486 767 A N 1.448 124.362 122.820 0.156 0.000 1.933 767 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 767 A C 2.084 179.727 177.584 0.098 0.000 1.175 767 A CA 1.449 53.555 52.037 0.115 0.000 0.628 767 A CB -0.776 18.299 19.000 0.125 0.000 0.814 767 A HN 0.577 nan 8.150 nan 0.000 0.444 768 I N 0.479 121.139 120.570 0.151 0.000 3.083 768 I HA -0.134 4.036 4.170 -0.000 0.000 0.273 768 I C 2.212 178.355 176.117 0.044 0.000 1.297 768 I CA 1.921 63.331 61.300 0.182 0.000 1.452 768 I CB -0.005 38.180 38.000 0.308 0.000 1.078 768 I HN 0.506 nan 8.210 nan 0.000 0.484 769 T N -3.816 110.695 114.554 -0.072 0.000 2.990 769 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 769 T C 1.038 175.683 174.700 -0.092 0.000 1.041 769 T CA -0.342 61.638 62.100 -0.200 0.000 1.010 769 T CB 0.041 68.649 68.868 -0.434 0.000 1.003 769 T HN -0.088 nan 8.240 nan 0.000 0.499 770 K N 2.757 123.145 120.400 -0.020 0.000 2.286 770 K HA 0.369 4.689 4.320 -0.000 0.000 0.256 770 K C -2.653 173.951 176.600 0.007 0.000 0.999 770 K CA -1.847 54.442 56.287 0.003 0.000 0.908 770 K CB -0.127 32.378 32.500 0.008 0.000 0.981 770 K HN 0.125 nan 8.250 nan 0.000 0.500 771 P HA -0.142 nan 4.420 nan 0.000 0.266 771 P C 0.389 177.714 177.300 0.041 0.000 1.193 771 P CA 0.064 63.184 63.100 0.034 0.000 0.770 771 P CB 0.351 32.063 31.700 0.020 0.000 0.836 772 W N 5.206 126.437 121.300 -0.115 0.000 2.280 772 W HA -0.235 4.425 4.660 -0.000 0.000 0.332 772 W C -1.318 175.104 176.519 -0.162 0.000 1.300 772 W CA 2.002 59.247 57.345 -0.166 0.000 1.274 772 W CB -2.021 27.329 29.460 -0.184 0.000 1.141 772 W HN 0.435 nan 8.180 nan 0.000 0.474 773 P HA -0.216 nan 4.420 nan 0.000 0.216 773 P C 1.644 178.685 177.300 -0.431 0.000 1.153 773 P CA 2.483 65.317 63.100 -0.444 0.000 0.858 773 P CB -0.361 31.224 31.700 -0.193 0.000 0.789 774 I N -1.151 119.246 120.570 -0.289 0.000 2.233 774 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 774 I C 2.607 178.573 176.117 -0.252 0.000 1.093 774 I CA 1.232 62.388 61.300 -0.241 0.000 1.380 774 I CB -0.718 37.202 38.000 -0.133 0.000 1.067 774 I HN -0.055 nan 8.210 nan 0.000 0.413 775 Q N 1.597 121.254 119.800 -0.239 0.000 2.096 775 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 775 Q C 2.093 177.930 176.000 -0.271 0.000 0.982 775 Q CA 2.092 57.792 55.803 -0.171 0.000 0.850 775 Q CB -0.468 28.239 28.738 -0.051 0.000 0.901 775 Q HN 0.528 nan 8.270 nan 0.000 0.422 776 Q N -0.622 118.776 119.800 -0.669 0.000 2.119 776 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 776 Q C 2.240 178.029 176.000 -0.351 0.000 0.972 776 Q CA 1.243 56.632 55.803 -0.689 0.000 0.847 776 Q CB -0.142 27.803 28.738 -1.321 0.000 0.903 776 Q HN 0.333 nan 8.270 nan 0.000 0.433 777 R N 0.313 120.583 120.500 -0.383 0.000 2.066 777 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 777 R C 2.132 178.292 176.300 -0.232 0.000 1.131 777 R CA 1.485 57.391 56.100 -0.323 0.000 0.955 777 R CB -0.318 29.718 30.300 -0.440 0.000 0.851 777 R HN 0.399 nan 8.270 nan 0.000 0.432 778 I N 0.657 121.109 120.570 -0.197 0.000 2.315 778 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 778 I C 2.557 178.541 176.117 -0.222 0.000 1.117 778 I CA 1.029 62.240 61.300 -0.148 0.000 1.404 778 I CB -0.363 37.592 38.000 -0.074 0.000 1.071 778 I HN 0.190 nan 8.210 nan 0.000 0.419 779 A N 0.655 123.377 122.820 -0.164 0.000 1.940 779 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 779 A C 2.177 179.643 177.584 -0.197 0.000 1.176 779 A CA 1.732 53.675 52.037 -0.157 0.000 0.631 779 A CB -0.565 18.505 19.000 0.116 0.000 0.814 779 A HN 0.463 nan 8.150 nan 0.000 0.446 780 E N -0.332 119.788 120.200 -0.134 0.000 2.268 780 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 780 E C 1.817 178.316 176.600 -0.167 0.000 0.995 780 E CA 0.677 57.006 56.400 -0.119 0.000 0.836 780 E CB -0.209 29.449 29.700 -0.070 0.000 0.763 780 E HN 0.650 nan 8.360 nan 0.000 0.491 781 L N 0.273 121.379 121.223 -0.195 0.000 2.072 781 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 781 L C 2.416 179.099 176.870 -0.313 0.000 1.079 781 L CA 0.546 55.279 54.840 -0.177 0.000 0.752 781 L CB -0.330 41.674 42.059 -0.092 0.000 0.906 781 L HN 0.037 nan 8.230 nan 0.000 0.436 782 V N 0.383 119.982 119.914 -0.524 0.000 2.295 782 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 782 V C 2.818 178.554 176.094 -0.596 0.000 1.049 782 V CA 1.889 63.727 62.300 -0.769 0.000 1.024 782 V CB -0.969 30.326 31.823 -0.880 0.000 0.648 782 V HN 0.472 nan 8.190 nan 0.000 0.447 783 A N -0.241 122.300 122.820 -0.466 0.000 1.865 783 A HA -0.277 4.042 4.320 -0.000 0.000 0.217 783 A C 2.408 179.561 177.584 -0.718 0.000 1.191 783 A CA 2.757 54.408 52.037 -0.643 0.000 0.623 783 A CB -1.226 17.441 19.000 -0.555 0.000 0.826 783 A HN 0.492 nan 8.150 nan 0.000 0.444 784 T N -0.624 113.721 114.554 -0.347 0.000 2.699 784 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 784 T C 1.869 176.515 174.700 -0.089 0.000 1.036 784 T CA 1.798 63.831 62.100 -0.113 0.000 1.147 784 T CB -0.267 68.577 68.868 -0.040 0.000 0.862 784 T HN 0.726 nan 8.240 nan 0.000 0.446 785 E N -0.377 119.710 120.200 -0.190 0.000 2.077 785 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 785 E C 1.823 178.377 176.600 -0.077 0.000 0.989 785 E CA 0.957 57.269 56.400 -0.147 0.000 0.800 785 E CB -0.141 29.409 29.700 -0.249 0.000 0.746 785 E HN 0.422 nan 8.360 nan 0.000 0.452 786 F N 0.018 119.865 119.950 -0.172 0.000 2.113 786 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 786 F C 2.030 177.844 175.800 0.024 0.000 1.103 786 F CA 0.890 58.809 58.000 -0.136 0.000 1.248 786 F CB -0.783 38.042 39.000 -0.291 0.000 0.999 786 F HN 0.103 nan 8.300 nan 0.000 0.475 787 F N 0.660 120.717 119.950 0.178 0.000 2.126 787 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 787 F C 2.293 178.137 175.800 0.073 0.000 1.096 787 F CA 1.088 59.142 58.000 0.090 0.000 1.255 787 F CB -1.506 37.527 39.000 0.055 0.000 0.997 787 F HN -0.024 nan 8.300 nan 0.000 0.479 788 D N -0.223 120.334 120.400 0.261 0.000 2.123 788 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 788 D C 2.266 178.651 176.300 0.142 0.000 0.992 788 D CA 1.367 55.462 54.000 0.159 0.000 0.833 788 D CB -0.512 40.353 40.800 0.109 0.000 0.954 788 D HN 0.388 nan 8.370 nan 0.000 0.455 789 Q N 0.023 119.920 119.800 0.162 0.000 2.119 789 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 789 Q C 2.119 178.199 176.000 0.134 0.000 0.972 789 Q CA 1.712 57.604 55.803 0.148 0.000 0.847 789 Q CB -0.306 28.546 28.738 0.189 0.000 0.903 789 Q HN 0.286 nan 8.270 nan 0.000 0.433 790 G N 0.636 109.533 108.800 0.162 0.000 2.421 790 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 790 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 790 G C 0.923 175.874 174.900 0.085 0.000 1.171 790 G CA 1.031 46.204 45.100 0.121 0.000 0.775 790 G HN 0.382 nan 8.290 nan 0.000 0.543 791 D N -0.037 120.418 120.400 0.091 0.000 2.097 791 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 791 D C 2.380 178.711 176.300 0.052 0.000 0.989 791 D CA 0.694 54.730 54.000 0.059 0.000 0.827 791 D CB -0.268 40.568 40.800 0.060 0.000 0.966 791 D HN 0.288 nan 8.370 nan 0.000 0.456 792 R N 0.779 121.316 120.500 0.062 0.000 2.073 792 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 792 R C 2.032 178.358 176.300 0.043 0.000 1.134 792 R CA 1.291 57.421 56.100 0.051 0.000 0.952 792 R CB -0.053 30.282 30.300 0.058 0.000 0.850 792 R HN 0.122 nan 8.270 nan 0.000 0.433 793 E N -0.234 119.997 120.200 0.050 0.000 2.209 793 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 793 E C 2.034 178.653 176.600 0.031 0.000 0.993 793 E CA 0.971 57.395 56.400 0.040 0.000 0.819 793 E CB 0.069 29.798 29.700 0.047 0.000 0.745 793 E HN 0.228 nan 8.360 nan 0.000 0.477 794 R N 0.372 120.890 120.500 0.031 0.000 2.127 794 R HA -0.095 4.245 4.340 -0.000 0.000 0.217 794 R C 2.031 178.342 176.300 0.018 0.000 1.074 794 R CA 0.973 57.087 56.100 0.022 0.000 0.991 794 R CB 0.124 30.436 30.300 0.020 0.000 0.895 794 R HN -0.140 nan 8.270 nan 0.000 0.450 795 K N 1.242 121.655 120.400 0.021 0.000 1.985 795 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 795 K C 1.631 178.240 176.600 0.015 0.000 1.047 795 K CA 2.152 58.450 56.287 0.018 0.000 0.932 795 K CB -0.097 32.416 32.500 0.021 0.000 0.716 795 K HN 0.280 nan 8.250 nan 0.000 0.439 796 E N -0.093 120.117 120.200 0.017 0.000 2.001 796 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 796 E C 0.018 176.625 176.600 0.011 0.000 0.994 796 E CA 0.578 56.986 56.400 0.013 0.000 0.815 796 E CB -0.126 29.582 29.700 0.013 0.000 0.770 796 E HN 0.066 nan 8.360 nan 0.000 0.453 797 L N 1.381 122.612 121.223 0.013 0.000 2.343 797 L HA 0.203 4.542 4.340 -0.000 0.000 0.275 797 L C 0.188 177.065 176.870 0.012 0.000 1.056 797 L CA 0.001 54.848 54.840 0.011 0.000 0.804 797 L CB 0.588 42.654 42.059 0.011 0.000 1.203 797 L HN 0.078 nan 8.230 nan 0.000 0.440 798 N N 2.127 120.833 118.700 0.009 0.000 3.210 798 N HA 0.146 4.886 4.740 -0.000 0.000 0.314 798 N C -0.599 174.917 175.510 0.010 0.000 1.291 798 N CA -0.248 52.807 53.050 0.009 0.000 1.202 798 N CB 0.002 38.493 38.487 0.007 0.000 1.475 798 N HN 0.320 nan 8.380 nan 0.000 0.554 799 I N 1.097 121.675 120.570 0.013 0.000 2.377 799 I HA 0.096 4.266 4.170 -0.000 0.000 0.293 799 I C 0.283 176.409 176.117 0.014 0.000 0.987 799 I CA -0.816 60.493 61.300 0.014 0.000 1.185 799 I CB 1.287 39.297 38.000 0.017 0.000 1.341 799 I HN 0.057 nan 8.210 nan 0.000 0.455 800 E N 7.011 127.218 120.200 0.012 0.000 2.194 800 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 800 E C -2.188 174.420 176.600 0.013 0.000 1.035 800 E CA -1.785 54.621 56.400 0.010 0.000 0.836 800 E CB 0.442 30.146 29.700 0.007 0.000 1.070 800 E HN 0.280 nan 8.360 nan 0.000 0.401 801 P HA -0.024 nan 4.420 nan 0.000 0.266 801 P C -0.093 177.213 177.300 0.010 0.000 1.195 801 P CA 0.048 63.160 63.100 0.020 0.000 0.768 801 P CB 0.347 32.068 31.700 0.036 0.000 0.838 802 T N -1.338 113.215 114.554 -0.002 0.000 2.860 802 T HA 0.075 4.425 4.350 -0.000 0.000 0.299 802 T C 0.808 175.502 174.700 -0.010 0.000 1.045 802 T CA -0.502 61.592 62.100 -0.010 0.000 1.071 802 T CB 0.407 69.256 68.868 -0.031 0.000 0.985 802 T HN 0.221 nan 8.240 nan 0.000 0.537 803 D N 0.266 120.663 120.400 -0.005 0.000 2.203 803 D HA -0.119 4.520 4.640 -0.000 0.000 0.199 803 D C 1.861 178.171 176.300 0.016 0.000 0.997 803 D CA 0.910 54.914 54.000 0.008 0.000 0.863 803 D CB -0.408 40.396 40.800 0.007 0.000 0.928 803 D HN 0.520 nan 8.370 nan 0.000 0.458 804 L N -0.592 120.588 121.223 -0.071 0.000 2.131 804 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 804 L C 1.751 178.511 176.870 -0.183 0.000 1.092 804 L CA 1.687 56.398 54.840 -0.215 0.000 0.759 804 L CB -0.221 41.598 42.059 -0.400 0.000 0.903 804 L HN -0.008 nan 8.230 nan 0.000 0.435 805 M N -0.536 119.038 119.600 -0.043 0.000 2.313 805 M HA 0.148 4.628 4.480 -0.000 0.000 0.273 805 M C 0.082 176.554 176.300 0.287 0.000 1.049 805 M CA -0.102 55.278 55.300 0.133 0.000 1.004 805 M CB -0.000 32.636 32.600 0.060 0.000 1.461 805 M HN 0.367 nan 8.290 nan 0.000 0.514 806 N N 1.379 120.188 118.700 0.182 0.000 2.434 806 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 806 N C 0.492 175.846 175.510 -0.260 0.000 1.040 806 N CA 0.078 53.145 53.050 0.028 0.000 0.956 806 N CB 1.297 39.773 38.487 -0.018 0.000 1.108 806 N HN 0.178 nan 8.380 nan 0.000 0.481 807 R N 2.864 123.072 120.500 -0.487 0.000 2.103 807 R HA -0.151 4.188 4.340 -0.000 0.000 0.242 807 R C 0.251 176.055 176.300 -0.827 0.000 1.142 807 R CA 1.501 56.948 56.100 -1.089 0.000 0.960 807 R CB 0.062 30.075 30.300 -0.479 0.000 0.858 807 R HN 0.736 nan 8.270 nan 0.000 0.439 808 E N 0.073 120.036 120.200 -0.395 0.000 2.605 808 E HA 0.026 4.376 4.350 -0.000 0.000 0.255 808 E C -0.007 176.468 176.600 -0.208 0.000 1.369 808 E CA -0.278 55.978 56.400 -0.240 0.000 1.017 808 E CB 0.365 29.984 29.700 -0.135 0.000 1.086 808 E HN -0.057 nan 8.360 nan 0.000 0.605 809 K N -0.363 119.976 120.400 -0.102 0.000 3.020 809 K HA -0.256 4.064 4.320 -0.000 0.000 0.266 809 K C 0.612 177.210 176.600 -0.002 0.000 1.067 809 K CA 1.448 57.711 56.287 -0.040 0.000 0.780 809 K CB -1.519 30.967 32.500 -0.024 0.000 1.220 809 K HN 0.514 nan 8.250 nan 0.000 0.483 810 K N -0.185 120.197 120.400 -0.031 0.000 2.365 810 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 810 K C 1.063 177.737 176.600 0.122 0.000 1.042 810 K CA 1.067 57.426 56.287 0.119 0.000 0.987 810 K CB -0.022 32.505 32.500 0.044 0.000 0.779 810 K HN 0.356 nan 8.250 nan 0.000 0.484 811 N N 1.405 120.144 118.700 0.065 0.000 2.571 811 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 811 N C 0.579 176.131 175.510 0.070 0.000 1.154 811 N CA 0.577 53.670 53.050 0.072 0.000 0.907 811 N CB 0.273 38.789 38.487 0.048 0.000 0.977 811 N HN 0.075 nan 8.380 nan 0.000 0.449 812 K N 0.709 121.146 120.400 0.062 0.000 2.358 812 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 812 K C 1.773 178.373 176.600 0.000 0.000 1.025 812 K CA -0.190 56.119 56.287 0.037 0.000 1.104 812 K CB -0.085 32.433 32.500 0.030 0.000 0.855 812 K HN 0.394 nan 8.250 nan 0.000 0.531 813 I N -1.873 118.695 120.570 -0.005 0.000 2.286 813 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 813 I C -1.101 174.825 176.117 -0.318 0.000 1.115 813 I CA 0.590 61.795 61.300 -0.158 0.000 1.392 813 I CB -1.218 36.684 38.000 -0.163 0.000 1.065 813 I HN -0.084 nan 8.210 nan 0.000 0.418 814 P HA -0.181 nan 4.420 nan 0.000 0.215 814 P C 2.206 179.494 177.300 -0.020 0.000 1.157 814 P CA 2.103 65.229 63.100 0.043 0.000 0.868 814 P CB -0.036 31.877 31.700 0.356 0.000 0.788 815 S N -1.300 114.407 115.700 0.012 0.000 2.370 815 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 815 S C 1.870 176.458 174.600 -0.020 0.000 1.033 815 S CA 1.534 59.743 58.200 0.016 0.000 1.011 815 S CB -0.887 62.327 63.200 0.023 0.000 0.852 815 S HN -0.030 nan 8.310 nan 0.000 0.457 816 M N 0.235 119.792 119.600 -0.073 0.000 2.349 816 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 816 M C 2.353 178.597 176.300 -0.093 0.000 1.076 816 M CA 0.712 55.972 55.300 -0.067 0.000 1.126 816 M CB -0.326 32.219 32.600 -0.091 0.000 1.392 816 M HN 0.313 nan 8.290 nan 0.000 0.440 817 Q N 0.175 119.804 119.800 -0.284 0.000 2.119 817 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 817 Q C 2.249 178.206 176.000 -0.072 0.000 0.972 817 Q CA 1.287 56.860 55.803 -0.384 0.000 0.847 817 Q CB -0.403 27.512 28.738 -1.370 0.000 0.903 817 Q HN 0.385 nan 8.270 nan 0.000 0.433 818 V N 0.107 120.009 119.914 -0.020 0.000 2.358 818 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 818 V C 2.307 178.447 176.094 0.077 0.000 1.047 818 V CA 1.886 64.239 62.300 0.088 0.000 1.035 818 V CB -1.163 30.720 31.823 0.099 0.000 0.658 818 V HN 0.408 nan 8.190 nan 0.000 0.452 819 G N -0.614 108.227 108.800 0.069 0.000 2.418 819 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 819 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 819 G C 1.553 176.532 174.900 0.132 0.000 1.158 819 G CA 1.033 46.185 45.100 0.087 0.000 0.771 819 G HN 0.481 nan 8.290 nan 0.000 0.545 820 F N 1.531 121.487 119.950 0.011 0.000 2.102 820 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 820 F C 2.430 178.271 175.800 0.069 0.000 1.105 820 F CA 1.072 59.095 58.000 0.039 0.000 1.239 820 F CB -0.265 38.731 39.000 -0.008 0.000 0.991 820 F HN 0.115 nan 8.300 nan 0.000 0.474 821 I N 0.201 120.725 120.570 -0.076 0.000 2.179 821 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 821 I C 2.167 178.229 176.117 -0.092 0.000 1.088 821 I CA 1.618 62.839 61.300 -0.132 0.000 1.357 821 I CB -0.639 37.396 38.000 0.059 0.000 1.051 821 I HN 0.103 nan 8.210 nan 0.000 0.409 822 D N 1.083 121.472 120.400 -0.018 0.000 2.084 822 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 822 D C 2.207 178.504 176.300 -0.005 0.000 0.990 822 D CA 1.794 55.793 54.000 -0.002 0.000 0.826 822 D CB -0.181 40.631 40.800 0.020 0.000 0.971 822 D HN 0.343 nan 8.370 nan 0.000 0.453 823 A N -0.308 122.516 122.820 0.006 0.000 2.014 823 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 823 A C 2.199 179.820 177.584 0.062 0.000 1.163 823 A CA 0.866 52.928 52.037 0.041 0.000 0.652 823 A CB -0.127 18.918 19.000 0.074 0.000 0.808 823 A HN 0.234 nan 8.150 nan 0.000 0.449 824 I N -2.611 117.928 120.570 -0.052 0.000 4.033 824 I HA -0.038 4.132 4.170 -0.000 0.000 0.296 824 I C 1.884 177.934 176.117 -0.112 0.000 1.210 824 I CA 0.230 61.514 61.300 -0.027 0.000 1.341 824 I CB 0.220 38.117 38.000 -0.172 0.000 1.369 824 I HN 0.293 nan 8.210 nan 0.000 0.453 825 C N 0.480 119.613 119.300 -0.278 0.000 2.631 825 C HA 0.030 4.490 4.460 -0.000 0.000 0.283 825 C C 2.505 177.525 174.990 0.050 0.000 1.295 825 C CA -0.088 58.853 59.018 -0.128 0.000 1.697 825 C CB -0.724 26.982 27.740 -0.056 0.000 2.128 825 C HN 0.363 nan 8.230 nan 0.000 0.503 826 L N 1.273 122.530 121.223 0.056 0.000 2.010 826 L HA -0.268 4.072 4.340 -0.000 0.000 0.219 826 L C 2.624 179.495 176.870 0.003 0.000 1.077 826 L CA 1.907 56.783 54.840 0.061 0.000 0.773 826 L CB -1.180 40.886 42.059 0.010 0.000 0.892 826 L HN 0.456 nan 8.230 nan 0.000 0.436 827 Q N -1.366 118.395 119.800 -0.065 0.000 2.096 827 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 827 Q C 2.342 178.206 176.000 -0.226 0.000 0.982 827 Q CA 1.569 57.208 55.803 -0.274 0.000 0.850 827 Q CB -0.294 28.184 28.738 -0.433 0.000 0.901 827 Q HN 0.513 nan 8.270 nan 0.000 0.422 828 L N -0.460 120.803 121.223 0.066 0.000 1.994 828 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 828 L C 1.996 178.857 176.870 -0.015 0.000 1.071 828 L CA 1.598 56.540 54.840 0.170 0.000 0.745 828 L CB -0.229 41.799 42.059 -0.051 0.000 0.892 828 L HN 0.286 nan 8.230 nan 0.000 0.431 829 Y N 0.566 120.894 120.300 0.047 0.000 2.293 829 Y HA -0.260 4.290 4.550 -0.000 0.000 0.291 829 Y C 2.554 178.433 175.900 -0.035 0.000 1.137 829 Y CA 1.424 59.514 58.100 -0.016 0.000 1.202 829 Y CB -0.471 37.937 38.460 -0.086 0.000 0.990 829 Y HN 0.456 nan 8.280 nan 0.000 0.537 830 E N 0.484 120.730 120.200 0.077 0.000 2.047 830 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 830 E C 2.208 178.805 176.600 -0.005 0.000 0.987 830 E CA 1.458 57.854 56.400 -0.007 0.000 0.799 830 E CB -0.760 28.917 29.700 -0.039 0.000 0.752 830 E HN 0.193 nan 8.360 nan 0.000 0.449 831 A N 0.913 123.766 122.820 0.055 0.000 1.908 831 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 831 A C 2.273 179.977 177.584 0.201 0.000 1.181 831 A CA 1.621 53.745 52.037 0.145 0.000 0.627 831 A CB -0.915 18.214 19.000 0.215 0.000 0.818 831 A HN 0.393 nan 8.150 nan 0.000 0.445 832 L N -0.200 121.171 121.223 0.247 0.000 2.131 832 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 832 L C 2.323 179.291 176.870 0.163 0.000 1.092 832 L CA 2.696 57.698 54.840 0.270 0.000 0.759 832 L CB -1.087 41.106 42.059 0.223 0.000 0.903 832 L HN 0.347 nan 8.230 nan 0.000 0.435 833 T N -1.251 113.336 114.554 0.055 0.000 2.881 833 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 833 T C 1.656 176.317 174.700 -0.066 0.000 1.068 833 T CA 1.427 63.516 62.100 -0.018 0.000 1.131 833 T CB -0.418 68.404 68.868 -0.076 0.000 0.871 833 T HN 0.483 nan 8.240 nan 0.000 0.479 834 H N 0.044 119.141 119.070 0.045 0.000 2.495 834 H HA 0.117 4.673 4.556 -0.000 0.000 0.287 834 H C 2.311 177.650 175.328 0.018 0.000 1.033 834 H CA 0.581 56.633 56.048 0.007 0.000 1.307 834 H CB -0.183 29.546 29.762 -0.054 0.000 1.401 834 H HN 0.249 nan 8.280 nan 0.000 0.555 835 V N -0.228 119.769 119.914 0.139 0.000 2.346 835 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 835 V C 1.081 177.239 176.094 0.106 0.000 1.037 835 V CA 1.151 63.516 62.300 0.108 0.000 1.029 835 V CB 0.009 31.901 31.823 0.115 0.000 0.663 835 V HN 0.190 nan 8.190 nan 0.000 0.454 836 S N -1.313 114.461 115.700 0.122 0.000 2.677 836 S HA 0.337 4.807 4.470 -0.000 0.000 0.283 836 S C 0.248 174.905 174.600 0.095 0.000 1.159 836 S CA -0.568 57.696 58.200 0.108 0.000 1.001 836 S CB 1.750 65.030 63.200 0.133 0.000 1.032 836 S HN 0.309 nan 8.310 nan 0.000 0.487 837 E N 2.702 122.944 120.200 0.070 0.000 2.338 837 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 837 E C 0.798 177.456 176.600 0.096 0.000 1.007 837 E CA 1.289 57.724 56.400 0.059 0.000 0.849 837 E CB 0.066 29.777 29.700 0.018 0.000 0.774 837 E HN 0.709 nan 8.360 nan 0.000 0.506 838 D N -0.985 119.480 120.400 0.109 0.000 2.378 838 D HA -0.072 4.568 4.640 -0.000 0.000 0.227 838 D C 0.400 176.800 176.300 0.167 0.000 1.012 838 D CA 0.403 54.491 54.000 0.147 0.000 0.905 838 D CB 0.082 40.972 40.800 0.149 0.000 0.895 838 D HN 0.274 nan 8.370 nan 0.000 0.532 839 C N 0.318 119.673 119.300 0.092 0.000 2.855 839 C HA 0.099 4.559 4.460 -0.000 0.000 0.279 839 C C 2.020 176.898 174.990 -0.187 0.000 1.270 839 C CA -0.899 58.067 59.018 -0.087 0.000 1.702 839 C CB -1.724 26.031 27.740 0.025 0.000 1.949 839 C HN 0.271 nan 8.230 nan 0.000 0.618 840 F N 3.747 123.596 119.950 -0.168 0.000 2.120 840 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 840 F C -0.741 174.926 175.800 -0.222 0.000 1.095 840 F CA 1.704 59.610 58.000 -0.157 0.000 1.249 840 F CB -1.469 37.473 39.000 -0.096 0.000 0.995 840 F HN 0.161 nan 8.300 nan 0.000 0.480 841 P HA -0.217 nan 4.420 nan 0.000 0.216 841 P C 2.019 178.964 177.300 -0.592 0.000 1.150 841 P CA 1.814 64.644 63.100 -0.450 0.000 0.843 841 P CB -0.133 31.399 31.700 -0.279 0.000 0.787 842 L N -1.749 119.036 121.223 -0.730 0.000 2.005 842 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 842 L C 2.410 178.901 176.870 -0.631 0.000 1.072 842 L CA 1.160 55.604 54.840 -0.659 0.000 0.744 842 L CB -1.201 40.533 42.059 -0.542 0.000 0.895 842 L HN 0.004 nan 8.230 nan 0.000 0.433 843 L N 0.356 121.277 121.223 -0.503 0.000 1.989 843 L HA -0.277 4.062 4.340 -0.000 0.000 0.211 843 L C 2.052 178.622 176.870 -0.500 0.000 1.071 843 L CA 2.175 56.781 54.840 -0.390 0.000 0.749 843 L CB -0.650 41.224 42.059 -0.309 0.000 0.890 843 L HN 0.213 nan 8.230 nan 0.000 0.431 844 D N -0.835 119.065 120.400 -0.834 0.000 2.116 844 D HA -0.177 4.462 4.640 -0.000 0.000 0.193 844 D C 2.131 178.215 176.300 -0.360 0.000 0.998 844 D CA 1.629 55.207 54.000 -0.703 0.000 0.836 844 D CB -0.523 39.697 40.800 -0.966 0.000 0.951 844 D HN 0.488 nan 8.370 nan 0.000 0.449 845 G N -0.489 108.102 108.800 -0.347 0.000 2.422 845 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 845 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 845 G C 1.942 176.738 174.900 -0.173 0.000 1.140 845 G CA 0.906 45.878 45.100 -0.213 0.000 0.775 845 G HN 0.471 nan 8.290 nan 0.000 0.545 846 C N 0.295 119.447 119.300 -0.246 0.000 2.446 846 C HA 0.099 4.559 4.460 -0.000 0.000 0.277 846 C C 3.019 177.975 174.990 -0.057 0.000 1.275 846 C CA 0.967 59.895 59.018 -0.151 0.000 1.727 846 C CB -0.817 26.803 27.740 -0.200 0.000 2.010 846 C HN 0.497 nan 8.230 nan 0.000 0.486 847 R N 0.596 121.040 120.500 -0.093 0.000 2.073 847 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 847 R C 2.331 178.606 176.300 -0.042 0.000 1.134 847 R CA 1.687 57.755 56.100 -0.053 0.000 0.952 847 R CB -0.257 30.002 30.300 -0.070 0.000 0.850 847 R HN 0.570 nan 8.270 nan 0.000 0.433 848 K N 0.196 120.557 120.400 -0.065 0.000 2.152 848 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 848 K C 1.650 178.204 176.600 -0.077 0.000 1.048 848 K CA 1.603 57.846 56.287 -0.073 0.000 0.933 848 K CB -0.192 32.267 32.500 -0.069 0.000 0.721 848 K HN 0.292 nan 8.250 nan 0.000 0.447 849 N N 0.414 119.114 118.700 -0.000 0.000 2.216 849 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 849 N C 1.847 177.428 175.510 0.117 0.000 1.017 849 N CA 0.355 53.452 53.050 0.078 0.000 0.861 849 N CB 0.051 38.670 38.487 0.220 0.000 0.986 849 N HN 0.119 nan 8.380 nan 0.000 0.428 850 R N 1.386 121.964 120.500 0.130 0.000 2.115 850 R HA -0.102 4.237 4.340 -0.000 0.000 0.230 850 R C 1.826 178.170 176.300 0.074 0.000 1.111 850 R CA 1.306 57.504 56.100 0.164 0.000 0.976 850 R CB 0.094 30.454 30.300 0.100 0.000 0.870 850 R HN 0.354 nan 8.270 nan 0.000 0.445 851 Q N -0.077 119.704 119.800 -0.031 0.000 2.079 851 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 851 Q C 1.959 177.849 176.000 -0.184 0.000 0.974 851 Q CA 1.146 56.895 55.803 -0.089 0.000 0.840 851 Q CB 0.082 28.748 28.738 -0.120 0.000 0.898 851 Q HN 0.140 nan 8.270 nan 0.000 0.430 852 K N 0.257 120.437 120.400 -0.366 0.000 2.026 852 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 852 K C 1.691 177.989 176.600 -0.504 0.000 1.048 852 K CA 1.303 57.135 56.287 -0.758 0.000 0.929 852 K CB -0.555 30.983 32.500 -1.603 0.000 0.713 852 K HN 0.390 nan 8.250 nan 0.000 0.439 853 W N 1.788 123.002 121.300 -0.144 0.000 2.388 853 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 853 W C 2.510 179.024 176.519 -0.008 0.000 1.212 853 W CA 0.124 57.480 57.345 0.019 0.000 1.271 853 W CB -0.002 29.524 29.460 0.110 0.000 1.126 853 W HN 0.153 nan 8.180 nan 0.000 0.535 854 Q N 0.327 120.235 119.800 0.180 0.000 2.084 854 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 854 Q C 2.360 178.390 176.000 0.051 0.000 0.978 854 Q CA 1.845 57.709 55.803 0.101 0.000 0.844 854 Q CB -0.959 27.810 28.738 0.051 0.000 0.898 854 Q HN 0.321 nan 8.270 nan 0.000 0.426 855 A N 0.850 123.660 122.820 -0.017 0.000 1.883 855 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 855 A C 2.261 179.847 177.584 0.003 0.000 1.186 855 A CA 1.337 53.347 52.037 -0.044 0.000 0.624 855 A CB -0.827 18.095 19.000 -0.131 0.000 0.822 855 A HN 0.364 nan 8.150 nan 0.000 0.444 856 L N -0.941 120.307 121.223 0.041 0.000 2.046 856 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 856 L C 3.137 180.087 176.870 0.133 0.000 1.077 856 L CA 1.148 56.059 54.840 0.119 0.000 0.747 856 L CB -0.704 41.511 42.059 0.260 0.000 0.896 856 L HN 0.467 nan 8.230 nan 0.000 0.432 857 A N 0.193 123.101 122.820 0.148 0.000 1.877 857 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 857 A C 2.165 179.791 177.584 0.070 0.000 1.186 857 A CA 1.753 53.856 52.037 0.111 0.000 0.620 857 A CB -0.448 18.616 19.000 0.106 0.000 0.822 857 A HN 0.489 nan 8.150 nan 0.000 0.443 858 E N -0.719 119.514 120.200 0.054 0.000 2.031 858 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 858 E C 2.248 178.867 176.600 0.031 0.000 0.994 858 E CA 1.286 57.707 56.400 0.034 0.000 0.800 858 E CB -0.309 29.403 29.700 0.021 0.000 0.752 858 E HN 0.819 nan 8.360 nan 0.000 0.447 859 Q N 1.173 120.991 119.800 0.031 0.000 2.291 859 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 859 Q C 1.464 177.487 176.000 0.038 0.000 0.976 859 Q CA 0.622 56.441 55.803 0.027 0.000 0.875 859 Q CB 0.149 28.899 28.738 0.020 0.000 0.927 859 Q HN 0.110 nan 8.270 nan 0.000 0.450 860 Q N 0.000 119.832 119.800 0.053 0.000 2.315 860 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 860 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 860 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 860 Q HN 0.000 nan 8.270 nan 0.000 0.481