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 3jwr_1_A DATA FIRST_RESID 537 DATA SEQUENCE TRELQSLAAA VVPSAQTLKI TDFSFSDFEL SDLETALCTI RMFTDLNLVQ DATA SEQUENCE NFQMKHEVLC RWILSVKKNY RKNVAYHNWR HAFNTAQCMF AALKAGKIQN DATA SEQUENCE KLTDLEILAL LIAALSHDLD HRGVNNSYIQ RSEHPLAQLY CHSIMEHHHF DATA SEQUENCE DQCLMILNSP GNQILSGLSI EEYKTTLKII KQAILATDLA LYIKRRGEFF DATA SEQUENCE ELIRKNQFNL EDPHQKELFL AMLMTACDLS AITKPWPIQQ RIAELVATEF DATA SEQUENCE WEQGDLERTV LQQQPIPMMD RNKRDELPKL QVGFIDFVCT QLYEALTHVS DATA SEQUENCE EDCFPLLDGC RKNRQKWQAL AEQ 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 0.000 174.679 174.700 -0.036 0.000 1.109 537 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 537 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 538 R N 1.008 121.488 120.500 -0.033 0.000 2.115 538 R HA 0.039 4.384 4.340 0.009 0.000 0.230 538 R C 2.157 178.436 176.300 -0.035 0.000 1.111 538 R CA 1.668 57.751 56.100 -0.029 0.000 0.976 538 R CB -0.158 30.126 30.300 -0.026 0.000 0.870 538 R HN 0.581 nan 8.270 nan 0.000 0.445 539 E N 0.525 120.697 120.200 -0.047 0.000 2.160 539 E HA -0.219 4.136 4.350 0.009 0.000 0.195 539 E C 1.789 178.354 176.600 -0.058 0.000 0.991 539 E CA 0.889 57.254 56.400 -0.058 0.000 0.810 539 E CB 0.069 29.721 29.700 -0.079 0.000 0.742 539 E HN 0.102 nan 8.360 nan 0.000 0.466 540 L N 0.820 122.010 121.223 -0.056 0.000 2.072 540 L HA -0.114 4.231 4.340 0.009 0.000 0.205 540 L C 2.149 178.999 176.870 -0.033 0.000 1.079 540 L CA 1.630 56.438 54.840 -0.054 0.000 0.752 540 L CB -0.489 41.538 42.059 -0.053 0.000 0.906 540 L HN 0.062 nan 8.230 nan 0.000 0.436 541 Q N -0.363 119.423 119.800 -0.023 0.000 1.985 541 Q HA -0.230 4.116 4.340 0.009 0.000 0.207 541 Q C 2.493 178.493 176.000 0.000 0.000 0.996 541 Q CA 2.858 58.656 55.803 -0.008 0.000 0.851 541 Q CB -0.499 28.233 28.738 -0.009 0.000 0.921 541 Q HN 0.739 nan 8.270 nan 0.000 0.418 542 S N -0.145 115.551 115.700 -0.007 0.000 2.383 542 S HA -0.187 4.289 4.470 0.009 0.000 0.229 542 S C 1.838 176.444 174.600 0.009 0.000 1.030 542 S CA 1.343 59.542 58.200 -0.001 0.000 1.002 542 S CB -0.462 62.731 63.200 -0.010 0.000 0.829 542 S HN 0.349 nan 8.310 nan 0.000 0.467 543 L N 2.103 123.324 121.223 -0.003 0.000 2.044 543 L HA 0.403 4.748 4.340 0.009 0.000 0.205 543 L C 2.228 179.127 176.870 0.049 0.000 1.075 543 L CA 1.679 56.522 54.840 0.004 0.000 0.747 543 L CB -1.173 40.862 42.059 -0.040 0.000 0.903 543 L HN 0.361 nan 8.230 nan 0.000 0.435 544 A N -1.203 121.634 122.820 0.028 0.000 2.281 544 A HA 0.554 4.880 4.320 0.009 0.000 0.231 544 A C 1.348 179.060 177.584 0.213 0.000 1.317 544 A CA 0.729 52.822 52.037 0.093 0.000 0.959 544 A CB -1.047 17.952 19.000 -0.003 0.000 0.900 544 A HN 0.596 nan 8.150 nan 0.000 0.497 545 A N -2.004 120.908 122.820 0.155 0.000 2.736 545 A HA 0.640 4.965 4.320 0.009 0.000 0.222 545 A C 0.829 178.449 177.584 0.060 0.000 1.267 545 A CA 0.632 52.722 52.037 0.088 0.000 1.026 545 A CB -0.492 18.539 19.000 0.051 0.000 1.281 545 A HN 1.139 nan 8.150 nan 0.000 0.577 546 A N 0.381 123.249 122.820 0.078 0.000 2.302 546 A HA 0.609 4.935 4.320 0.009 0.000 0.285 546 A C 0.250 177.864 177.584 0.050 0.000 1.105 546 A CA -0.176 51.893 52.037 0.053 0.000 0.816 546 A CB 0.331 19.361 19.000 0.050 0.000 1.067 546 A HN 0.857 nan 8.150 nan 0.000 0.489 547 V N 1.643 121.575 119.914 0.030 0.000 2.572 547 V HA 0.233 4.359 4.120 0.009 0.000 0.291 547 V C 0.288 176.407 176.094 0.041 0.000 1.039 547 V CA -0.594 61.718 62.300 0.021 0.000 1.055 547 V CB 0.610 32.442 31.823 0.014 0.000 0.969 547 V HN 0.504 nan 8.190 nan 0.000 0.482 548 V N 6.600 126.541 119.914 0.046 0.000 2.405 548 V HA 0.236 4.362 4.120 0.009 0.000 0.264 548 V C -1.666 174.458 176.094 0.050 0.000 1.048 548 V CA -1.265 61.074 62.300 0.064 0.000 0.966 548 V CB 0.197 32.072 31.823 0.086 0.000 1.015 548 V HN 0.815 nan 8.190 nan 0.000 0.477 549 P HA 0.194 nan 4.420 nan 0.000 0.271 549 P C 0.206 177.534 177.300 0.048 0.000 1.244 549 P CA -0.230 62.898 63.100 0.047 0.000 0.793 549 P CB 0.344 32.076 31.700 0.053 0.000 0.984 550 S N -0.340 115.388 115.700 0.047 0.000 2.608 550 S HA 0.342 4.817 4.470 0.009 0.000 0.261 550 S C 1.308 175.939 174.600 0.052 0.000 1.314 550 S CA -0.023 58.206 58.200 0.049 0.000 0.992 550 S CB 0.352 63.580 63.200 0.048 0.000 0.935 550 S HN 0.507 nan 8.310 nan 0.000 0.564 551 A N 0.179 123.034 122.820 0.059 0.000 1.969 551 A HA -0.092 4.234 4.320 0.009 0.000 0.218 551 A C 2.293 179.922 177.584 0.075 0.000 1.169 551 A CA 1.508 53.584 52.037 0.064 0.000 0.635 551 A CB -1.061 18.018 19.000 0.132 0.000 0.810 551 A HN 0.945 nan 8.150 nan 0.000 0.445 552 Q N -0.541 119.301 119.800 0.070 0.000 2.020 552 Q HA -0.177 4.168 4.340 0.009 0.000 0.202 552 Q C 2.035 178.076 176.000 0.069 0.000 0.982 552 Q CA 2.280 58.122 55.803 0.065 0.000 0.838 552 Q CB -0.365 28.405 28.738 0.054 0.000 0.899 552 Q HN 0.579 nan 8.270 nan 0.000 0.423 553 T N 1.534 116.126 114.554 0.063 0.000 2.699 553 T HA -0.158 4.198 4.350 0.009 0.000 0.268 553 T C 1.626 176.377 174.700 0.086 0.000 1.036 553 T CA 1.399 63.538 62.100 0.065 0.000 1.147 553 T CB -0.148 68.754 68.868 0.057 0.000 0.862 553 T HN 0.284 nan 8.240 nan 0.000 0.446 554 L N -0.230 121.051 121.223 0.097 0.000 2.558 554 L HA 0.191 4.537 4.340 0.009 0.000 0.225 554 L C 0.764 177.760 176.870 0.211 0.000 1.128 554 L CA 0.061 54.987 54.840 0.142 0.000 0.868 554 L CB -0.269 41.856 42.059 0.111 0.000 1.006 554 L HN 0.130 nan 8.230 nan 0.000 0.454 555 K N 0.086 120.584 120.400 0.162 0.000 2.975 555 K HA -0.208 4.118 4.320 0.009 0.000 0.257 555 K C 0.875 177.609 176.600 0.224 0.000 1.005 555 K CA 0.929 57.333 56.287 0.195 0.000 0.738 555 K CB -1.772 30.861 32.500 0.221 0.000 1.236 555 K HN 0.581 nan 8.250 nan 0.000 0.483 556 I N -4.360 116.230 120.570 0.033 0.000 3.684 556 I HA -0.018 4.158 4.170 0.009 0.000 0.304 556 I C 1.066 177.123 176.117 -0.099 0.000 1.278 556 I CA 0.532 61.659 61.300 -0.289 0.000 1.272 556 I CB 0.056 37.803 38.000 -0.420 0.000 1.029 556 I HN 0.031 nan 8.210 nan 0.000 0.458 557 T N -0.471 114.095 114.554 0.020 0.000 3.148 557 T HA 0.100 4.456 4.350 0.009 0.000 0.253 557 T C 0.230 174.819 174.700 -0.185 0.000 1.134 557 T CA 0.131 62.211 62.100 -0.033 0.000 1.051 557 T CB -0.530 68.341 68.868 0.004 0.000 0.959 557 T HN 0.301 nan 8.240 nan 0.000 0.525 558 D N 0.489 120.822 120.400 -0.112 0.000 2.177 558 D HA 0.359 5.004 4.640 0.009 0.000 0.247 558 D C 0.248 176.481 176.300 -0.111 0.000 1.063 558 D CA -0.860 53.102 54.000 -0.064 0.000 0.867 558 D CB 1.127 41.989 40.800 0.104 0.000 1.168 558 D HN 0.106 nan 8.370 nan 0.000 0.445 559 F N 0.366 120.343 119.950 0.046 0.000 2.661 559 F HA -0.087 4.445 4.527 0.009 0.000 0.298 559 F C 1.922 177.750 175.800 0.046 0.000 1.137 559 F CA 0.372 58.385 58.000 0.021 0.000 1.454 559 F CB 0.167 39.156 39.000 -0.019 0.000 1.103 559 F HN 0.198 nan 8.300 nan 0.000 0.577 560 S N -0.772 115.062 115.700 0.223 0.000 2.575 560 S HA 0.132 4.607 4.470 0.009 0.000 0.237 560 S C 0.021 174.710 174.600 0.148 0.000 0.975 560 S CA -0.531 57.760 58.200 0.151 0.000 0.960 560 S CB -0.962 62.305 63.200 0.112 0.000 0.822 560 S HN 0.244 nan 8.310 nan 0.000 0.472 561 F N 2.767 122.726 119.950 0.015 0.000 2.418 561 F HA 0.597 5.129 4.527 0.010 0.000 0.341 561 F C 0.181 175.985 175.800 0.007 0.000 1.120 561 F CA -0.107 57.894 58.000 0.001 0.000 1.232 561 F CB 0.881 39.863 39.000 -0.029 0.000 1.175 561 F HN 0.112 nan 8.300 nan 0.000 0.569 562 S N 2.721 117.863 115.700 -0.930 0.000 2.549 562 S HA 0.288 4.764 4.470 0.009 0.000 0.280 562 S C -0.147 173.947 174.600 -0.842 0.000 1.109 562 S CA -0.374 57.459 58.200 -0.611 0.000 0.905 562 S CB 1.330 64.367 63.200 -0.271 0.000 1.081 562 S HN 0.806 nan 8.310 nan 0.000 0.477 563 D N 2.808 123.036 120.400 -0.287 0.000 2.423 563 D HA -0.041 4.604 4.640 0.009 0.000 0.208 563 D C 1.591 177.908 176.300 0.027 0.000 1.068 563 D CA -0.040 53.930 54.000 -0.051 0.000 0.860 563 D CB -0.535 40.397 40.800 0.219 0.000 0.992 563 D HN 0.530 nan 8.370 nan 0.000 0.504 564 F N 2.306 122.191 119.950 -0.108 0.000 2.101 564 F HA -0.338 4.195 4.527 0.009 0.000 0.298 564 F C 1.305 177.067 175.800 -0.064 0.000 1.076 564 F CA 2.449 60.402 58.000 -0.078 0.000 1.248 564 F CB 0.243 39.189 39.000 -0.089 0.000 0.999 564 F HN -0.072 nan 8.300 nan 0.000 0.488 565 E N 0.046 120.372 120.200 0.211 0.000 2.474 565 E HA 0.206 4.561 4.350 0.009 0.000 0.195 565 E C 0.197 176.823 176.600 0.043 0.000 1.039 565 E CA 0.005 56.491 56.400 0.143 0.000 0.881 565 E CB -0.172 29.601 29.700 0.123 0.000 0.970 565 E HN 0.331 nan 8.360 nan 0.000 0.486 566 L N 1.430 122.665 121.223 0.021 0.000 2.418 566 L HA 0.264 4.609 4.340 0.009 0.000 0.265 566 L C 0.832 177.692 176.870 -0.015 0.000 1.143 566 L CA -0.683 54.167 54.840 0.017 0.000 0.809 566 L CB 0.876 42.964 42.059 0.049 0.000 1.124 566 L HN 0.082 nan 8.230 nan 0.000 0.456 567 S N -0.529 115.163 115.700 -0.015 0.000 2.686 567 S HA 0.157 4.633 4.470 0.009 0.000 0.270 567 S C 0.485 175.060 174.600 -0.042 0.000 1.194 567 S CA -0.613 57.569 58.200 -0.030 0.000 0.990 567 S CB 1.180 64.367 63.200 -0.023 0.000 1.029 567 S HN 0.610 nan 8.310 nan 0.000 0.560 568 D N -0.078 120.293 120.400 -0.048 0.000 2.097 568 D HA -0.036 4.609 4.640 0.009 0.000 0.197 568 D C 1.836 178.090 176.300 -0.077 0.000 0.984 568 D CA 0.710 54.674 54.000 -0.060 0.000 0.826 568 D CB -0.265 40.482 40.800 -0.088 0.000 0.973 568 D HN 0.375 nan 8.370 nan 0.000 0.460 569 L N 1.128 122.313 121.223 -0.063 0.000 2.083 569 L HA -0.157 4.189 4.340 0.009 0.000 0.209 569 L C 1.841 178.694 176.870 -0.028 0.000 1.083 569 L CA 1.675 56.484 54.840 -0.052 0.000 0.752 569 L CB -0.498 41.541 42.059 -0.034 0.000 0.899 569 L HN 0.166 nan 8.230 nan 0.000 0.433 570 E N -0.768 119.421 120.200 -0.019 0.000 2.051 570 E HA -0.211 4.145 4.350 0.009 0.000 0.192 570 E C 1.937 178.537 176.600 0.000 0.000 0.991 570 E CA 1.913 58.320 56.400 0.012 0.000 0.799 570 E CB -0.143 29.575 29.700 0.030 0.000 0.748 570 E HN 0.634 nan 8.360 nan 0.000 0.449 571 T N 0.142 114.626 114.554 -0.117 0.000 2.652 571 T HA -0.190 4.165 4.350 0.009 0.000 0.267 571 T C 2.197 176.824 174.700 -0.122 0.000 1.039 571 T CA 1.437 63.280 62.100 -0.429 0.000 1.153 571 T CB -0.501 67.862 68.868 -0.841 0.000 0.863 571 T HN 0.173 nan 8.240 nan 0.000 0.428 572 A N 1.919 124.733 122.820 -0.010 0.000 1.927 572 A HA -0.010 4.316 4.320 0.009 0.000 0.220 572 A C 2.541 180.193 177.584 0.113 0.000 1.185 572 A CA 1.929 54.002 52.037 0.060 0.000 0.639 572 A CB -1.115 17.852 19.000 -0.055 0.000 0.820 572 A HN 0.594 nan 8.150 nan 0.000 0.451 573 L N -1.004 120.268 121.223 0.082 0.000 2.017 573 L HA -0.264 4.081 4.340 0.009 0.000 0.208 573 L C 2.827 179.776 176.870 0.132 0.000 1.073 573 L CA 1.490 56.391 54.840 0.102 0.000 0.745 573 L CB -0.827 41.280 42.059 0.079 0.000 0.894 573 L HN 0.522 nan 8.230 nan 0.000 0.432 574 C N -0.397 119.001 119.300 0.163 0.000 2.388 574 C HA -0.227 4.238 4.460 0.009 0.000 0.277 574 C C 2.921 177.988 174.990 0.128 0.000 1.210 574 C CA 1.631 60.745 59.018 0.161 0.000 1.743 574 C CB -1.130 26.818 27.740 0.347 0.000 2.047 574 C HN 0.573 nan 8.230 nan 0.000 0.458 575 T N 1.857 116.591 114.554 0.299 0.000 2.624 575 T HA -0.257 4.098 4.350 0.009 0.000 0.266 575 T C 1.480 176.389 174.700 0.348 0.000 1.050 575 T CA 2.248 64.549 62.100 0.334 0.000 1.163 575 T CB -0.523 68.634 68.868 0.482 0.000 0.861 575 T HN 0.555 nan 8.240 nan 0.000 0.443 576 I N 0.796 121.536 120.570 0.283 0.000 2.226 576 I HA -0.165 4.011 4.170 0.009 0.000 0.245 576 I C 2.779 179.025 176.117 0.215 0.000 1.100 576 I CA 1.255 62.715 61.300 0.267 0.000 1.374 576 I CB -0.445 37.670 38.000 0.192 0.000 1.057 576 I HN 0.075 nan 8.210 nan 0.000 0.413 577 R N 1.601 122.167 120.500 0.109 0.000 2.105 577 R HA -0.138 4.207 4.340 0.009 0.000 0.239 577 R C 2.114 178.372 176.300 -0.070 0.000 1.135 577 R CA 1.790 57.904 56.100 0.024 0.000 0.967 577 R CB -0.512 29.770 30.300 -0.030 0.000 0.861 577 R HN 0.294 nan 8.270 nan 0.000 0.442 578 M N -0.897 118.576 119.600 -0.211 0.000 2.065 578 M HA -0.141 4.344 4.480 0.009 0.000 0.259 578 M C 2.061 178.338 176.300 -0.039 0.000 1.071 578 M CA 2.039 57.076 55.300 -0.438 0.000 1.109 578 M CB -0.569 31.734 32.600 -0.495 0.000 1.313 578 M HN 0.078 nan 8.290 nan 0.000 0.408 579 F N 0.415 120.391 119.950 0.043 0.000 2.091 579 F HA -0.251 4.281 4.527 0.008 0.000 0.299 579 F C 2.733 178.600 175.800 0.112 0.000 1.103 579 F CA 1.784 59.842 58.000 0.097 0.000 1.228 579 F CB -0.979 38.074 39.000 0.088 0.000 0.984 579 F HN 0.164 nan 8.300 nan 0.000 0.477 580 T N -0.833 113.896 114.554 0.293 0.000 2.684 580 T HA -0.205 4.151 4.350 0.009 0.000 0.267 580 T C 1.304 176.109 174.700 0.175 0.000 1.036 580 T CA 1.865 64.085 62.100 0.201 0.000 1.148 580 T CB -0.347 68.612 68.868 0.152 0.000 0.863 580 T HN 0.115 nan 8.240 nan 0.000 0.436 581 D N 0.414 120.925 120.400 0.185 0.000 2.355 581 D HA 0.135 4.781 4.640 0.009 0.000 0.218 581 D C 1.424 177.857 176.300 0.220 0.000 1.004 581 D CA 0.256 54.380 54.000 0.206 0.000 0.880 581 D CB -0.060 40.899 40.800 0.266 0.000 0.911 581 D HN 0.328 nan 8.370 nan 0.000 0.528 582 L N 0.253 121.616 121.223 0.234 0.000 2.611 582 L HA 0.096 4.441 4.340 0.009 0.000 0.229 582 L C 0.258 177.223 176.870 0.158 0.000 1.137 582 L CA -0.022 54.922 54.840 0.175 0.000 0.901 582 L CB -0.083 42.074 42.059 0.163 0.000 1.098 582 L HN -0.074 nan 8.230 nan 0.000 0.456 583 N N -1.159 117.637 118.700 0.159 0.000 2.900 583 N HA -0.243 4.502 4.740 0.009 0.000 0.240 583 N C 1.029 176.656 175.510 0.195 0.000 0.953 583 N CA 1.098 54.230 53.050 0.137 0.000 0.950 583 N CB -1.507 37.032 38.487 0.087 0.000 1.102 583 N HN 0.315 nan 8.380 nan 0.000 0.593 584 L N -0.016 121.380 121.223 0.288 0.000 2.083 584 L HA -0.119 4.226 4.340 0.009 0.000 0.209 584 L C 2.174 179.298 176.870 0.422 0.000 1.083 584 L CA 1.391 56.506 54.840 0.458 0.000 0.752 584 L CB -0.412 41.909 42.059 0.438 0.000 0.899 584 L HN 0.064 nan 8.230 nan 0.000 0.433 585 V N 0.415 120.503 119.914 0.290 0.000 2.343 585 V HA -0.282 3.844 4.120 0.009 0.000 0.247 585 V C 2.487 178.664 176.094 0.139 0.000 1.051 585 V CA 2.159 64.577 62.300 0.197 0.000 1.036 585 V CB -0.769 31.153 31.823 0.164 0.000 0.654 585 V HN 0.638 nan 8.190 nan 0.000 0.451 586 Q N -0.158 119.705 119.800 0.104 0.000 2.163 586 Q HA -0.026 4.319 4.340 0.009 0.000 0.198 586 Q C 1.735 177.716 176.000 -0.032 0.000 0.954 586 Q CA 1.249 57.075 55.803 0.038 0.000 0.851 586 Q CB -0.391 28.363 28.738 0.026 0.000 0.928 586 Q HN 0.481 nan 8.270 nan 0.000 0.459 587 N N -0.209 118.431 118.700 -0.100 0.000 2.494 587 N HA 0.014 4.759 4.740 0.009 0.000 0.182 587 N C -0.315 174.778 175.510 -0.695 0.000 1.076 587 N CA 0.706 53.517 53.050 -0.399 0.000 0.908 587 N CB 0.267 38.436 38.487 -0.530 0.000 0.967 587 N HN 0.281 nan 8.380 nan 0.000 0.449 588 F N 0.738 120.708 119.950 0.034 0.000 2.815 588 F HA 0.234 4.766 4.527 0.007 0.000 0.335 588 F C 0.038 175.840 175.800 0.004 0.000 1.179 588 F CA -0.576 57.437 58.000 0.022 0.000 1.204 588 F CB 0.104 39.122 39.000 0.029 0.000 1.050 588 F HN -0.252 nan 8.300 nan 0.000 0.510 589 Q N -0.278 119.580 119.800 0.096 0.000 2.434 589 Q HA -0.238 4.108 4.340 0.009 0.000 0.299 589 Q C -0.319 175.714 176.000 0.055 0.000 1.286 589 Q CA 0.949 56.786 55.803 0.057 0.000 0.872 589 Q CB -2.396 26.366 28.738 0.039 0.000 1.193 589 Q HN 0.581 nan 8.270 nan 0.000 0.466 590 M N 1.024 120.661 119.600 0.062 0.000 2.211 590 M HA 0.210 4.695 4.480 0.009 0.000 0.356 590 M C 0.749 177.060 176.300 0.018 0.000 1.216 590 M CA 0.179 55.487 55.300 0.014 0.000 1.134 590 M CB 0.768 33.355 32.600 -0.021 0.000 1.564 590 M HN -0.159 nan 8.290 nan 0.000 0.463 591 K N 1.620 122.021 120.400 0.002 0.000 2.201 591 K HA 0.106 4.432 4.320 0.009 0.000 0.278 591 K C 0.517 177.142 176.600 0.042 0.000 1.027 591 K CA -0.328 55.977 56.287 0.029 0.000 0.909 591 K CB 0.977 33.485 32.500 0.015 0.000 1.062 591 K HN 0.622 nan 8.250 nan 0.000 0.465 592 H N 2.411 121.472 119.070 -0.015 0.000 2.321 592 H HA -0.248 4.314 4.556 0.009 0.000 0.295 592 H C 1.722 177.043 175.328 -0.013 0.000 1.102 592 H CA 2.629 58.669 56.048 -0.012 0.000 1.266 592 H CB 0.345 30.107 29.762 -0.001 0.000 1.363 592 H HN 0.788 nan 8.280 nan 0.000 0.492 593 E N -0.246 119.959 120.200 0.009 0.000 2.065 593 E HA -0.172 4.184 4.350 0.009 0.000 0.201 593 E C 2.316 178.869 176.600 -0.078 0.000 1.016 593 E CA 2.154 58.527 56.400 -0.045 0.000 0.818 593 E CB -0.504 29.199 29.700 0.005 0.000 0.749 593 E HN 0.360 nan 8.360 nan 0.000 0.453 594 V N 0.494 120.375 119.914 -0.054 0.000 2.244 594 V HA -0.222 3.904 4.120 0.009 0.000 0.244 594 V C 2.454 178.520 176.094 -0.047 0.000 1.042 594 V CA 1.687 63.961 62.300 -0.044 0.000 1.006 594 V CB -0.856 30.937 31.823 -0.050 0.000 0.641 594 V HN 0.348 nan 8.190 nan 0.000 0.446 595 L N 0.160 121.316 121.223 -0.112 0.000 2.021 595 L HA -0.253 4.092 4.340 0.009 0.000 0.215 595 L C 2.432 179.283 176.870 -0.032 0.000 1.074 595 L CA 2.251 57.007 54.840 -0.140 0.000 0.760 595 L CB -0.982 40.930 42.059 -0.245 0.000 0.889 595 L HN 0.411 nan 8.230 nan 0.000 0.433 596 C N -0.752 118.462 119.300 -0.143 0.000 2.413 596 C HA -0.196 4.270 4.460 0.009 0.000 0.277 596 C C 2.899 177.848 174.990 -0.068 0.000 1.228 596 C CA 1.293 60.224 59.018 -0.146 0.000 1.731 596 C CB -0.997 26.585 27.740 -0.264 0.000 2.042 596 C HN 0.615 nan 8.230 nan 0.000 0.468 597 R N -0.816 119.657 120.500 -0.044 0.000 2.082 597 R HA -0.236 4.110 4.340 0.009 0.000 0.234 597 R C 2.168 178.474 176.300 0.010 0.000 1.136 597 R CA 2.464 58.550 56.100 -0.025 0.000 0.935 597 R CB -0.648 29.647 30.300 -0.007 0.000 0.842 597 R HN 0.698 nan 8.270 nan 0.000 0.430 598 W N 1.364 122.595 121.300 -0.115 0.000 2.298 598 W HA -0.285 4.381 4.660 0.010 0.000 0.328 598 W C 1.844 178.308 176.519 -0.092 0.000 1.259 598 W CA 2.374 59.661 57.345 -0.097 0.000 1.251 598 W CB -0.645 28.752 29.460 -0.105 0.000 1.161 598 W HN 0.136 nan 8.180 nan 0.000 0.466 599 I N -0.038 120.546 120.570 0.023 0.000 2.145 599 I HA -0.384 3.792 4.170 0.009 0.000 0.244 599 I C 2.383 178.259 176.117 -0.402 0.000 1.075 599 I CA 1.473 62.639 61.300 -0.223 0.000 1.332 599 I CB -1.048 36.961 38.000 0.015 0.000 1.033 599 I HN 0.073 nan 8.210 nan 0.000 0.410 600 L N 0.420 121.473 121.223 -0.284 0.000 2.079 600 L HA -0.208 4.138 4.340 0.009 0.000 0.210 600 L C 2.700 179.366 176.870 -0.340 0.000 1.081 600 L CA 1.789 56.442 54.840 -0.311 0.000 0.752 600 L CB -1.032 40.906 42.059 -0.202 0.000 0.896 600 L HN 0.185 nan 8.230 nan 0.000 0.433 601 S N -1.252 114.254 115.700 -0.324 0.000 2.355 601 S HA -0.136 4.340 4.470 0.009 0.000 0.222 601 S C 2.086 176.477 174.600 -0.348 0.000 1.031 601 S CA 1.257 59.281 58.200 -0.295 0.000 0.993 601 S CB -0.417 62.625 63.200 -0.262 0.000 0.859 601 S HN 0.260 nan 8.310 nan 0.000 0.453 602 V N 2.345 121.957 119.914 -0.502 0.000 2.332 602 V HA -0.230 3.896 4.120 0.009 0.000 0.248 602 V C 2.439 178.411 176.094 -0.204 0.000 1.055 602 V CA 1.846 63.920 62.300 -0.376 0.000 1.038 602 V CB -0.637 30.898 31.823 -0.481 0.000 0.651 602 V HN 0.432 nan 8.190 nan 0.000 0.450 603 K N 0.913 121.008 120.400 -0.508 0.000 2.044 603 K HA -0.254 4.072 4.320 0.009 0.000 0.210 603 K C 2.184 178.604 176.600 -0.301 0.000 1.049 603 K CA 2.055 57.902 56.287 -0.732 0.000 0.927 603 K CB -0.191 31.675 32.500 -1.056 0.000 0.713 603 K HN 0.636 nan 8.250 nan 0.000 0.443 604 K N -0.654 119.593 120.400 -0.254 0.000 2.486 604 K HA -0.056 4.270 4.320 0.009 0.000 0.194 604 K C 0.531 177.074 176.600 -0.094 0.000 1.033 604 K CA 1.359 57.554 56.287 -0.153 0.000 1.004 604 K CB 0.013 32.420 32.500 -0.154 0.000 0.798 604 K HN 0.129 nan 8.250 nan 0.000 0.495 605 N N -0.416 118.219 118.700 -0.107 0.000 2.230 605 N HA 0.089 4.835 4.740 0.009 0.000 0.202 605 N C -1.028 174.358 175.510 -0.206 0.000 1.119 605 N CA -0.306 52.655 53.050 -0.147 0.000 0.851 605 N CB 0.284 38.644 38.487 -0.213 0.000 0.990 605 N HN 0.104 nan 8.380 nan 0.000 0.497 606 Y N 1.103 121.396 120.300 -0.012 0.000 2.323 606 Y HA 0.338 4.893 4.550 0.009 0.000 0.331 606 Y C 0.515 176.439 175.900 0.039 0.000 1.092 606 Y CA -0.850 57.278 58.100 0.047 0.000 1.150 606 Y CB 0.813 39.347 38.460 0.122 0.000 1.200 606 Y HN -0.240 nan 8.280 nan 0.000 0.472 607 R N 2.707 123.324 120.500 0.195 0.000 2.389 607 R HA 0.101 4.447 4.340 0.009 0.000 0.295 607 R C 0.432 176.803 176.300 0.118 0.000 1.075 607 R CA -0.533 55.642 56.100 0.125 0.000 1.005 607 R CB 0.895 31.263 30.300 0.113 0.000 0.987 607 R HN 0.626 nan 8.270 nan 0.000 0.452 608 K N 1.887 122.332 120.400 0.075 0.000 2.031 608 K HA -0.112 4.214 4.320 0.009 0.000 0.205 608 K C 1.446 178.071 176.600 0.043 0.000 1.049 608 K CA 1.346 57.665 56.287 0.053 0.000 0.939 608 K CB -0.176 32.341 32.500 0.027 0.000 0.717 608 K HN 0.597 nan 8.250 nan 0.000 0.438 609 N N 1.099 119.825 118.700 0.043 0.000 2.519 609 N HA -0.093 4.652 4.740 0.009 0.000 0.186 609 N C -0.197 175.340 175.510 0.046 0.000 1.062 609 N CA 0.455 53.528 53.050 0.039 0.000 0.910 609 N CB -0.252 38.258 38.487 0.038 0.000 0.958 609 N HN -0.064 nan 8.380 nan 0.000 0.445 610 V N 1.384 121.335 119.914 0.061 0.000 2.432 610 V HA 0.281 4.406 4.120 0.009 0.000 0.271 610 V C 1.542 177.657 176.094 0.034 0.000 1.046 610 V CA -0.353 61.988 62.300 0.068 0.000 0.945 610 V CB 0.952 32.844 31.823 0.115 0.000 0.992 610 V HN 0.284 nan 8.190 nan 0.000 0.471 611 A N 4.738 127.570 122.820 0.021 0.000 1.841 611 A HA -0.220 4.105 4.320 0.009 0.000 0.216 611 A C 1.864 179.431 177.584 -0.028 0.000 1.199 611 A CA 2.389 54.420 52.037 -0.010 0.000 0.621 611 A CB -0.552 18.431 19.000 -0.028 0.000 0.835 611 A HN 0.973 nan 8.150 nan 0.000 0.445 612 Y N -0.995 119.172 120.300 -0.222 0.000 2.539 612 Y HA 0.221 4.776 4.550 0.009 0.000 0.284 612 Y C 1.147 176.827 175.900 -0.366 0.000 1.134 612 Y CA 0.664 58.553 58.100 -0.352 0.000 1.251 612 Y CB -0.081 38.044 38.460 -0.558 0.000 1.260 612 Y HN 0.431 nan 8.280 nan 0.000 0.528 613 H N 2.048 120.882 119.070 -0.393 0.000 3.001 613 H HA 0.160 4.721 4.556 0.009 0.000 0.248 613 H C -0.460 174.789 175.328 -0.133 0.000 1.663 613 H CA -0.191 55.594 56.048 -0.438 0.000 1.258 613 H CB -0.837 28.558 29.762 -0.613 0.000 1.547 613 H HN 0.445 nan 8.280 nan 0.000 0.557 614 N N -1.432 117.211 118.700 -0.095 0.000 2.725 614 N HA -0.051 4.694 4.740 0.009 0.000 0.312 614 N C 1.172 176.555 175.510 -0.213 0.000 1.295 614 N CA -1.065 51.999 53.050 0.022 0.000 0.914 614 N CB 0.019 38.518 38.487 0.019 0.000 1.177 614 N HN 0.339 nan 8.380 nan 0.000 0.601 615 W N 0.188 121.276 121.300 -0.352 0.000 2.342 615 W HA -0.134 4.531 4.660 0.008 0.000 0.297 615 W C 0.642 176.928 176.519 -0.388 0.000 1.213 615 W CA 1.058 58.041 57.345 -0.605 0.000 1.251 615 W CB 0.013 29.306 29.460 -0.278 0.000 1.136 615 W HN 0.286 nan 8.180 nan 0.000 0.526 616 R N -0.021 120.174 120.500 -0.508 0.000 2.189 616 R HA -0.173 4.173 4.340 0.009 0.000 0.223 616 R C 1.892 177.965 176.300 -0.379 0.000 1.092 616 R CA 1.815 57.632 56.100 -0.470 0.000 0.989 616 R CB -1.409 28.778 30.300 -0.188 0.000 0.876 616 R HN 0.491 nan 8.270 nan 0.000 0.457 617 H N 0.687 119.434 119.070 -0.538 0.000 2.333 617 H HA 0.109 4.670 4.556 0.009 0.000 0.302 617 H C 1.769 176.851 175.328 -0.409 0.000 1.075 617 H CA 1.734 57.465 56.048 -0.529 0.000 1.348 617 H CB -0.083 29.170 29.762 -0.848 0.000 1.393 617 H HN 0.101 nan 8.280 nan 0.000 0.509 618 A N 0.167 122.487 122.820 -0.832 0.000 1.940 618 A HA -0.140 4.185 4.320 0.009 0.000 0.219 618 A C 2.350 179.582 177.584 -0.586 0.000 1.176 618 A CA 1.542 53.156 52.037 -0.705 0.000 0.631 618 A CB -1.243 17.305 19.000 -0.753 0.000 0.814 618 A HN 0.565 nan 8.150 nan 0.000 0.446 619 F N 1.383 120.715 119.950 -1.028 0.000 2.098 619 F HA -0.118 4.415 4.527 0.009 0.000 0.294 619 F C 1.837 177.367 175.800 -0.450 0.000 1.107 619 F CA 1.871 59.333 58.000 -0.897 0.000 1.234 619 F CB -0.396 37.845 39.000 -1.264 0.000 1.002 619 F HN 0.195 nan 8.300 nan 0.000 0.472 620 N N -0.159 118.274 118.700 -0.446 0.000 2.348 620 N HA -0.133 4.613 4.740 0.009 0.000 0.185 620 N C 1.730 177.073 175.510 -0.279 0.000 1.019 620 N CA 1.687 54.551 53.050 -0.310 0.000 0.880 620 N CB -0.674 37.773 38.487 -0.066 0.000 0.965 620 N HN 0.340 nan 8.380 nan 0.000 0.437 621 T N 0.034 114.403 114.554 -0.307 0.000 2.770 621 T HA 0.073 4.429 4.350 0.009 0.000 0.258 621 T C 1.926 176.496 174.700 -0.216 0.000 1.039 621 T CA 1.110 63.076 62.100 -0.223 0.000 1.143 621 T CB -0.294 68.425 68.868 -0.249 0.000 0.866 621 T HN 0.286 nan 8.240 nan 0.000 0.428 622 A N 1.418 124.081 122.820 -0.261 0.000 1.972 622 A HA -0.129 4.197 4.320 0.009 0.000 0.219 622 A C 2.296 179.723 177.584 -0.262 0.000 1.169 622 A CA 1.395 53.305 52.037 -0.210 0.000 0.635 622 A CB -0.559 18.342 19.000 -0.165 0.000 0.810 622 A HN 0.394 nan 8.150 nan 0.000 0.446 623 Q N -0.386 119.139 119.800 -0.458 0.000 2.123 623 Q HA -0.155 4.191 4.340 0.009 0.000 0.199 623 Q C 2.229 178.065 176.000 -0.274 0.000 0.966 623 Q CA 1.768 57.270 55.803 -0.501 0.000 0.845 623 Q CB -0.739 27.442 28.738 -0.927 0.000 0.907 623 Q HN 0.636 nan 8.270 nan 0.000 0.439 624 C N 0.702 119.877 119.300 -0.208 0.000 2.413 624 C HA -0.191 4.274 4.460 0.009 0.000 0.277 624 C C 2.881 177.845 174.990 -0.044 0.000 1.228 624 C CA 1.559 60.533 59.018 -0.074 0.000 1.731 624 C CB -1.059 26.679 27.740 -0.003 0.000 2.042 624 C HN 0.713 nan 8.230 nan 0.000 0.468 625 M N 0.235 119.801 119.600 -0.057 0.000 2.089 625 M HA -0.158 4.328 4.480 0.009 0.000 0.257 625 M C 1.793 178.075 176.300 -0.030 0.000 1.071 625 M CA 2.255 57.533 55.300 -0.038 0.000 1.096 625 M CB -1.280 31.286 32.600 -0.056 0.000 1.330 625 M HN 0.534 nan 8.290 nan 0.000 0.403 626 F N 0.425 120.256 119.950 -0.197 0.000 2.102 626 F HA -0.059 4.473 4.527 0.009 0.000 0.298 626 F C 2.103 177.775 175.800 -0.214 0.000 1.105 626 F CA 1.919 59.796 58.000 -0.203 0.000 1.239 626 F CB -0.898 37.950 39.000 -0.253 0.000 0.991 626 F HN 0.222 nan 8.300 nan 0.000 0.474 627 A N 0.559 123.229 122.820 -0.250 0.000 1.908 627 A HA -0.108 4.218 4.320 0.009 0.000 0.218 627 A C 2.427 179.741 177.584 -0.451 0.000 1.181 627 A CA 1.887 53.609 52.037 -0.525 0.000 0.627 627 A CB -1.616 16.938 19.000 -0.744 0.000 0.818 627 A HN 0.546 nan 8.150 nan 0.000 0.445 628 A N -0.169 122.570 122.820 -0.136 0.000 1.883 628 A HA -0.096 4.229 4.320 0.009 0.000 0.217 628 A C 2.161 179.752 177.584 0.011 0.000 1.186 628 A CA 1.638 53.741 52.037 0.111 0.000 0.624 628 A CB -0.637 18.447 19.000 0.140 0.000 0.822 628 A HN 0.494 nan 8.150 nan 0.000 0.444 629 L N -1.303 119.850 121.223 -0.117 0.000 2.156 629 L HA -0.129 4.216 4.340 0.009 0.000 0.208 629 L C 2.526 179.281 176.870 -0.190 0.000 1.095 629 L CA 1.033 55.798 54.840 -0.124 0.000 0.770 629 L CB -0.397 41.567 42.059 -0.158 0.000 0.914 629 L HN 0.260 nan 8.230 nan 0.000 0.439 630 K N 0.243 120.427 120.400 -0.360 0.000 2.079 630 K HA 0.128 4.454 4.320 0.009 0.000 0.214 630 K C 2.175 178.668 176.600 -0.177 0.000 1.024 630 K CA 1.121 57.203 56.287 -0.341 0.000 0.948 630 K CB -0.691 31.452 32.500 -0.595 0.000 0.830 630 K HN 0.079 nan 8.250 nan 0.000 0.452 631 A N 1.160 123.860 122.820 -0.201 0.000 1.908 631 A HA -0.095 4.230 4.320 0.009 0.000 0.218 631 A C 2.288 179.936 177.584 0.107 0.000 1.181 631 A CA 2.265 54.269 52.037 -0.056 0.000 0.627 631 A CB -1.184 17.743 19.000 -0.122 0.000 0.818 631 A HN 0.490 nan 8.150 nan 0.000 0.445 632 G N -1.160 107.750 108.800 0.183 0.000 2.598 632 G HA2 0.079 4.045 3.960 0.009 0.000 0.215 632 G HA3 0.079 4.045 3.960 0.009 0.000 0.215 632 G C 0.485 175.466 174.900 0.134 0.000 1.131 632 G CA 0.443 45.703 45.100 0.267 0.000 0.785 632 G HN 0.572 nan 8.290 nan 0.000 0.539 633 K N -0.766 119.671 120.400 0.061 0.000 4.868 633 K HA -0.151 4.174 4.320 0.009 0.000 0.324 633 K C 0.235 176.869 176.600 0.057 0.000 0.971 633 K CA 0.373 56.681 56.287 0.036 0.000 1.034 633 K CB -1.345 31.178 32.500 0.039 0.000 1.672 633 K HN 0.414 nan 8.250 nan 0.000 0.426 634 I N -0.416 120.186 120.570 0.053 0.000 4.607 634 I HA -0.123 4.052 4.170 0.009 0.000 0.324 634 I C 2.431 178.585 176.117 0.062 0.000 1.279 634 I CA -0.249 61.103 61.300 0.086 0.000 1.286 634 I CB 0.108 38.202 38.000 0.156 0.000 1.265 634 I HN 0.433 nan 8.210 nan 0.000 0.446 635 Q N 2.290 122.105 119.800 0.025 0.000 2.103 635 Q HA -0.291 4.055 4.340 0.009 0.000 0.213 635 Q C 1.545 177.563 176.000 0.030 0.000 1.008 635 Q CA 2.762 58.576 55.803 0.018 0.000 0.879 635 Q CB -0.171 28.557 28.738 -0.016 0.000 0.946 635 Q HN 0.605 nan 8.270 nan 0.000 0.413 636 N N 0.007 118.720 118.700 0.021 0.000 2.635 636 N HA -0.150 4.596 4.740 0.009 0.000 0.191 636 N C 0.421 175.944 175.510 0.022 0.000 1.155 636 N CA 1.083 54.145 53.050 0.019 0.000 0.927 636 N CB -0.023 38.472 38.487 0.013 0.000 0.976 636 N HN 0.347 nan 8.380 nan 0.000 0.448 637 K N -0.653 119.767 120.400 0.033 0.000 2.373 637 K HA 0.258 4.583 4.320 0.009 0.000 0.200 637 K C -0.261 176.362 176.600 0.039 0.000 1.054 637 K CA 0.003 56.305 56.287 0.026 0.000 1.065 637 K CB 0.502 33.014 32.500 0.021 0.000 0.886 637 K HN 0.181 nan 8.250 nan 0.000 0.546 638 L N -2.533 118.725 121.223 0.057 0.000 2.491 638 L HA 0.467 4.812 4.340 0.009 0.000 0.254 638 L C 0.009 176.920 176.870 0.069 0.000 1.048 638 L CA -1.208 53.674 54.840 0.070 0.000 0.855 638 L CB 0.850 42.972 42.059 0.105 0.000 1.466 638 L HN -0.120 nan 8.230 nan 0.000 0.409 639 T N -3.740 110.859 114.554 0.074 0.000 2.766 639 T HA 0.214 4.569 4.350 0.009 0.000 0.295 639 T C 0.402 175.170 174.700 0.112 0.000 1.024 639 T CA 0.077 62.227 62.100 0.083 0.000 1.018 639 T CB 0.529 69.447 68.868 0.084 0.000 1.002 639 T HN 0.664 nan 8.240 nan 0.000 0.532 640 D N -0.050 120.440 120.400 0.149 0.000 2.224 640 D HA 0.026 4.672 4.640 0.009 0.000 0.205 640 D C 2.038 178.515 176.300 0.295 0.000 0.965 640 D CA 0.573 54.720 54.000 0.244 0.000 0.852 640 D CB -0.142 40.818 40.800 0.267 0.000 0.947 640 D HN 0.426 nan 8.370 nan 0.000 0.494 641 L N 0.555 121.918 121.223 0.232 0.000 2.093 641 L HA -0.132 4.214 4.340 0.009 0.000 0.208 641 L C 2.144 179.045 176.870 0.052 0.000 1.085 641 L CA 1.184 56.101 54.840 0.129 0.000 0.755 641 L CB -0.142 41.987 42.059 0.117 0.000 0.904 641 L HN 0.026 nan 8.230 nan 0.000 0.435 642 E N 0.063 120.306 120.200 0.073 0.000 2.072 642 E HA -0.175 4.181 4.350 0.009 0.000 0.190 642 E C 2.241 178.867 176.600 0.044 0.000 0.982 642 E CA 0.939 57.372 56.400 0.055 0.000 0.803 642 E CB 0.067 29.811 29.700 0.074 0.000 0.755 642 E HN 0.432 nan 8.360 nan 0.000 0.453 643 I N 0.793 121.399 120.570 0.061 0.000 2.142 643 I HA -0.270 3.906 4.170 0.009 0.000 0.240 643 I C 2.502 178.625 176.117 0.009 0.000 1.078 643 I CA 0.638 61.965 61.300 0.045 0.000 1.343 643 I CB -0.275 37.769 38.000 0.073 0.000 1.046 643 I HN 0.161 nan 8.210 nan 0.000 0.405 644 L N 1.462 122.685 121.223 -0.000 0.000 2.013 644 L HA -0.248 4.098 4.340 0.009 0.000 0.212 644 L C 2.592 179.430 176.870 -0.053 0.000 1.073 644 L CA 2.356 57.153 54.840 -0.072 0.000 0.753 644 L CB -0.697 41.190 42.059 -0.286 0.000 0.890 644 L HN 0.217 nan 8.230 nan 0.000 0.432 645 A N -0.743 122.052 122.820 -0.042 0.000 1.933 645 A HA -0.164 4.162 4.320 0.009 0.000 0.218 645 A C 2.260 179.855 177.584 0.019 0.000 1.175 645 A CA 2.010 54.042 52.037 -0.008 0.000 0.628 645 A CB -0.916 18.080 19.000 -0.007 0.000 0.814 645 A HN 0.534 nan 8.150 nan 0.000 0.444 646 L N -1.306 119.919 121.223 0.004 0.000 2.093 646 L HA -0.136 4.209 4.340 0.009 0.000 0.208 646 L C 2.507 179.378 176.870 0.002 0.000 1.085 646 L CA 0.851 55.691 54.840 -0.001 0.000 0.755 646 L CB -0.386 41.666 42.059 -0.012 0.000 0.904 646 L HN 0.422 nan 8.230 nan 0.000 0.435 647 L N -0.015 121.192 121.223 -0.027 0.000 2.044 647 L HA -0.139 4.207 4.340 0.009 0.000 0.205 647 L C 2.308 179.217 176.870 0.066 0.000 1.075 647 L CA 1.673 56.470 54.840 -0.072 0.000 0.747 647 L CB -0.320 41.566 42.059 -0.288 0.000 0.903 647 L HN 0.080 nan 8.230 nan 0.000 0.435 648 I N -0.511 120.141 120.570 0.136 0.000 2.208 648 I HA -0.309 3.866 4.170 0.009 0.000 0.245 648 I C 2.556 178.858 176.117 0.308 0.000 1.097 648 I CA 1.155 62.650 61.300 0.324 0.000 1.363 648 I CB -0.824 37.306 38.000 0.216 0.000 1.051 648 I HN 0.338 nan 8.210 nan 0.000 0.413 649 A N 1.099 124.036 122.820 0.195 0.000 1.858 649 A HA -0.151 4.174 4.320 0.009 0.000 0.216 649 A C 2.620 180.328 177.584 0.208 0.000 1.190 649 A CA 1.905 54.056 52.037 0.191 0.000 0.617 649 A CB -0.965 18.106 19.000 0.118 0.000 0.827 649 A HN 0.417 nan 8.150 nan 0.000 0.443 650 A N -0.390 122.511 122.820 0.135 0.000 1.948 650 A HA -0.139 4.187 4.320 0.009 0.000 0.220 650 A C 2.179 179.892 177.584 0.215 0.000 1.177 650 A CA 1.723 53.827 52.037 0.111 0.000 0.636 650 A CB -0.665 18.336 19.000 0.001 0.000 0.815 650 A HN 0.495 nan 8.150 nan 0.000 0.449 651 L N -0.172 121.182 121.223 0.218 0.000 2.141 651 L HA -0.109 4.237 4.340 0.009 0.000 0.209 651 L C 1.964 179.013 176.870 0.298 0.000 1.094 651 L CA 1.498 56.489 54.840 0.251 0.000 0.763 651 L CB -0.114 42.182 42.059 0.395 0.000 0.908 651 L HN 0.516 nan 8.230 nan 0.000 0.437 652 S N -2.613 113.265 115.700 0.296 0.000 2.650 652 S HA 0.022 4.497 4.470 0.009 0.000 0.240 652 S C 1.503 176.198 174.600 0.159 0.000 1.007 652 S CA -0.489 57.854 58.200 0.239 0.000 0.984 652 S CB -0.412 62.910 63.200 0.203 0.000 0.910 652 S HN 0.501 nan 8.310 nan 0.000 0.509 653 H N 1.073 120.234 119.070 0.151 0.000 2.543 653 H HA 0.064 4.625 4.556 0.009 0.000 0.286 653 H C -0.343 174.964 175.328 -0.035 0.000 1.037 653 H CA 1.143 57.260 56.048 0.115 0.000 1.250 653 H CB -0.079 29.740 29.762 0.095 0.000 1.373 653 H HN 0.264 nan 8.280 nan 0.000 0.580 654 D N 0.681 120.727 120.400 -0.590 0.000 2.620 654 D HA 0.207 4.852 4.640 0.009 0.000 0.260 654 D C 0.221 176.111 176.300 -0.683 0.000 1.367 654 D CA -0.350 53.066 54.000 -0.973 0.000 0.805 654 D CB 0.514 41.096 40.800 -0.363 0.000 1.096 654 D HN 0.226 nan 8.370 nan 0.000 0.488 655 L N 1.140 122.051 121.223 -0.520 0.000 2.593 655 L HA -0.096 4.249 4.340 0.009 0.000 0.287 655 L C 0.984 177.725 176.870 -0.215 0.000 1.243 655 L CA 0.722 55.183 54.840 -0.632 0.000 0.890 655 L CB 0.177 41.998 42.059 -0.396 0.000 1.134 655 L HN 0.079 nan 8.230 nan 0.000 0.502 656 D N 0.430 120.672 120.400 -0.264 0.000 3.012 656 D HA -0.262 4.383 4.640 0.009 0.000 0.222 656 D C 0.378 176.798 176.300 0.201 0.000 1.167 656 D CA 0.730 54.749 54.000 0.031 0.000 0.854 656 D CB -0.867 40.020 40.800 0.146 0.000 1.107 656 D HN 0.515 nan 8.370 nan 0.000 0.421 657 H N 1.136 120.272 119.070 0.110 0.000 3.004 657 H HA 0.113 4.674 4.556 0.009 0.000 0.316 657 H C 0.945 176.341 175.328 0.114 0.000 1.014 657 H CA 0.667 56.820 56.048 0.174 0.000 1.454 657 H CB 0.542 30.343 29.762 0.065 0.000 1.472 657 H HN 0.215 nan 8.280 nan 0.000 0.571 658 R N 3.357 123.982 120.500 0.208 0.000 2.702 658 R HA 0.184 4.530 4.340 0.009 0.000 0.314 658 R C 0.855 177.280 176.300 0.208 0.000 1.152 658 R CA 0.073 56.268 56.100 0.157 0.000 1.097 658 R CB -0.371 29.941 30.300 0.020 0.000 1.343 658 R HN 0.779 nan 8.270 nan 0.000 0.575 659 G N 0.610 109.691 108.800 0.468 0.000 2.295 659 G HA2 -0.256 3.710 3.960 0.009 0.000 0.287 659 G HA3 -0.256 3.710 3.960 0.009 0.000 0.287 659 G C -0.339 174.699 174.900 0.231 0.000 1.055 659 G CA 0.423 45.707 45.100 0.306 0.000 0.922 659 G HN 0.324 nan 8.290 nan 0.000 0.503 660 V N 0.253 120.356 119.914 0.315 0.000 3.023 660 V HA 0.510 4.636 4.120 0.009 0.000 0.294 660 V C -0.233 175.947 176.094 0.142 0.000 1.324 660 V CA -0.707 61.653 62.300 0.100 0.000 0.979 660 V CB 2.122 33.868 31.823 -0.129 0.000 1.093 660 V HN 0.808 nan 8.190 nan 0.000 0.434 661 N N 3.590 122.376 118.700 0.144 0.000 2.445 661 N HA 0.211 4.956 4.740 0.009 0.000 0.264 661 N C 0.631 176.212 175.510 0.117 0.000 1.227 661 N CA -0.389 52.752 53.050 0.151 0.000 0.963 661 N CB 0.319 38.887 38.487 0.134 0.000 1.188 661 N HN 0.492 nan 8.380 nan 0.000 0.491 662 N N -0.057 118.703 118.700 0.099 0.000 2.137 662 N HA -0.192 4.553 4.740 0.009 0.000 0.190 662 N C 1.408 176.971 175.510 0.089 0.000 1.017 662 N CA 1.141 54.239 53.050 0.080 0.000 0.859 662 N CB -0.474 38.067 38.487 0.090 0.000 1.002 662 N HN 0.712 nan 8.380 nan 0.000 0.428 663 S N -0.452 115.308 115.700 0.100 0.000 2.359 663 S HA -0.206 4.270 4.470 0.009 0.000 0.224 663 S C 1.978 176.633 174.600 0.092 0.000 1.035 663 S CA 1.107 59.358 58.200 0.084 0.000 1.018 663 S CB -0.450 62.795 63.200 0.076 0.000 0.876 663 S HN 0.498 nan 8.310 nan 0.000 0.448 664 Y N 2.273 122.577 120.300 0.006 0.000 2.133 664 Y HA -0.072 4.484 4.550 0.009 0.000 0.287 664 Y C 2.104 178.004 175.900 -0.000 0.000 1.134 664 Y CA 1.927 60.029 58.100 0.004 0.000 1.133 664 Y CB -0.626 37.838 38.460 0.006 0.000 0.987 664 Y HN 0.435 nan 8.280 nan 0.000 0.502 665 I N 0.149 120.809 120.570 0.149 0.000 2.335 665 I HA -0.267 3.908 4.170 0.009 0.000 0.251 665 I C 2.212 178.318 176.117 -0.017 0.000 1.129 665 I CA 1.985 63.310 61.300 0.043 0.000 1.402 665 I CB -0.772 37.233 38.000 0.009 0.000 1.069 665 I HN 0.381 nan 8.210 nan 0.000 0.424 666 Q N 0.743 120.534 119.800 -0.014 0.000 2.016 666 Q HA -0.155 4.191 4.340 0.009 0.000 0.200 666 Q C 2.392 178.349 176.000 -0.071 0.000 0.978 666 Q CA 1.833 57.621 55.803 -0.025 0.000 0.833 666 Q CB -0.040 28.696 28.738 -0.003 0.000 0.895 666 Q HN 0.514 nan 8.270 nan 0.000 0.427 667 R N -0.356 120.075 120.500 -0.115 0.000 2.235 667 R HA -0.023 4.322 4.340 0.009 0.000 0.213 667 R C 1.878 178.055 176.300 -0.204 0.000 1.059 667 R CA 1.176 57.192 56.100 -0.140 0.000 0.997 667 R CB 0.184 30.407 30.300 -0.128 0.000 0.884 667 R HN 0.216 nan 8.270 nan 0.000 0.462 668 S N -0.145 115.376 115.700 -0.298 0.000 2.557 668 S HA 0.092 4.567 4.470 0.009 0.000 0.223 668 S C -0.089 174.440 174.600 -0.118 0.000 0.969 668 S CA -0.465 57.565 58.200 -0.282 0.000 0.927 668 S CB 0.117 63.006 63.200 -0.519 0.000 0.806 668 S HN 0.219 nan 8.310 nan 0.000 0.489 669 E N 1.727 121.878 120.200 -0.081 0.000 2.210 669 E HA -0.247 4.109 4.350 0.009 0.000 0.201 669 E C -0.102 176.492 176.600 -0.010 0.000 1.339 669 E CA 0.409 56.783 56.400 -0.043 0.000 0.699 669 E CB -1.691 27.977 29.700 -0.053 0.000 1.126 669 E HN 0.731 nan 8.360 nan 0.000 0.355 670 H N -0.206 118.819 119.070 -0.074 0.000 2.707 670 H HA 0.042 4.603 4.556 0.009 0.000 0.359 670 H C -1.620 173.670 175.328 -0.064 0.000 1.113 670 H CA -1.521 54.496 56.048 -0.052 0.000 1.422 670 H CB 1.158 30.903 29.762 -0.028 0.000 1.443 670 H HN -0.035 nan 8.280 nan 0.000 0.591 671 P HA -0.138 nan 4.420 nan 0.000 0.222 671 P C 1.501 178.693 177.300 -0.180 0.000 1.147 671 P CA 0.399 63.327 63.100 -0.286 0.000 0.790 671 P CB 0.255 31.743 31.700 -0.353 0.000 0.780 672 L N -0.607 120.586 121.223 -0.050 0.000 2.201 672 L HA -0.016 4.330 4.340 0.009 0.000 0.212 672 L C 2.190 179.076 176.870 0.026 0.000 1.105 672 L CA 1.394 56.258 54.840 0.040 0.000 0.775 672 L CB -1.567 40.633 42.059 0.236 0.000 0.913 672 L HN -0.092 nan 8.230 nan 0.000 0.440 673 A N -1.820 121.024 122.820 0.041 0.000 1.970 673 A HA -0.157 4.168 4.320 0.009 0.000 0.216 673 A C 2.170 179.725 177.584 -0.048 0.000 1.170 673 A CA 0.960 53.004 52.037 0.011 0.000 0.645 673 A CB -0.245 18.763 19.000 0.013 0.000 0.816 673 A HN 0.406 nan 8.150 nan 0.000 0.447 674 Q N -0.921 118.831 119.800 -0.080 0.000 2.123 674 Q HA -0.036 4.309 4.340 0.009 0.000 0.199 674 Q C 1.963 177.879 176.000 -0.139 0.000 0.966 674 Q CA 1.241 56.983 55.803 -0.102 0.000 0.845 674 Q CB -0.345 28.328 28.738 -0.107 0.000 0.907 674 Q HN 0.597 nan 8.270 nan 0.000 0.439 675 L N -1.127 119.971 121.223 -0.208 0.000 2.023 675 L HA -0.017 4.328 4.340 0.009 0.000 0.205 675 L C -0.152 176.488 176.870 -0.384 0.000 1.073 675 L CA 1.473 56.097 54.840 -0.360 0.000 0.745 675 L CB -0.241 41.473 42.059 -0.575 0.000 0.900 675 L HN 0.042 nan 8.230 nan 0.000 0.435 676 Y N -2.130 118.115 120.300 -0.091 0.000 2.419 676 Y HA 0.276 4.831 4.550 0.009 0.000 0.328 676 Y C 1.184 176.978 175.900 -0.177 0.000 1.162 676 Y CA -0.657 57.342 58.100 -0.168 0.000 1.174 676 Y CB 0.971 39.330 38.460 -0.170 0.000 1.228 676 Y HN 0.096 nan 8.280 nan 0.000 0.473 677 C N 0.666 119.937 119.300 -0.047 0.000 3.529 677 C HA 0.193 4.658 4.460 0.009 0.000 0.288 677 C C 0.525 175.352 174.990 -0.270 0.000 1.353 677 C CA 0.639 59.553 59.018 -0.174 0.000 1.705 677 C CB -0.553 27.106 27.740 -0.136 0.000 2.156 677 C HN 0.889 nan 8.230 nan 0.000 0.555 678 H N -0.523 118.572 119.070 0.041 0.000 2.616 678 H HA 0.410 4.971 4.556 0.009 0.000 0.353 678 H C 0.569 176.001 175.328 0.173 0.000 1.170 678 H CA 0.360 56.461 56.048 0.089 0.000 1.212 678 H CB 1.331 31.142 29.762 0.081 0.000 1.653 678 H HN 0.416 nan 8.280 nan 0.000 0.537 679 S N 0.568 116.436 115.700 0.281 0.000 3.581 679 S HA -0.214 4.261 4.470 0.009 0.000 0.354 679 S C 1.442 176.173 174.600 0.217 0.000 1.059 679 S CA 0.468 58.793 58.200 0.208 0.000 1.060 679 S CB -1.456 61.827 63.200 0.139 0.000 0.908 679 S HN 0.547 nan 8.310 nan 0.000 0.475 680 I N 0.091 120.761 120.570 0.166 0.000 2.094 680 I HA -0.379 3.797 4.170 0.009 0.000 0.236 680 I C 2.622 178.770 176.117 0.053 0.000 1.016 680 I CA 2.041 63.427 61.300 0.144 0.000 1.294 680 I CB -0.364 37.708 38.000 0.120 0.000 1.006 680 I HN 0.451 nan 8.210 nan 0.000 0.397 681 M N -0.143 119.428 119.600 -0.049 0.000 2.080 681 M HA -0.213 4.273 4.480 0.009 0.000 0.260 681 M C 2.247 178.220 176.300 -0.545 0.000 1.068 681 M CA 1.878 57.006 55.300 -0.286 0.000 1.109 681 M CB -1.297 31.124 32.600 -0.298 0.000 1.342 681 M HN 0.181 nan 8.290 nan 0.000 0.405 682 E N -0.983 119.071 120.200 -0.243 0.000 2.153 682 E HA -0.177 4.179 4.350 0.009 0.000 0.194 682 E C 1.838 178.349 176.600 -0.148 0.000 0.988 682 E CA 1.177 57.517 56.400 -0.100 0.000 0.811 682 E CB -0.470 29.244 29.700 0.023 0.000 0.746 682 E HN 0.582 nan 8.360 nan 0.000 0.466 683 H N -1.617 117.299 119.070 -0.256 0.000 2.357 683 H HA -0.088 4.473 4.556 0.008 0.000 0.301 683 H C 1.900 177.026 175.328 -0.337 0.000 1.082 683 H CA 1.785 57.566 56.048 -0.444 0.000 1.342 683 H CB -0.001 29.135 29.762 -1.043 0.000 1.389 683 H HN 0.231 nan 8.280 nan 0.000 0.511 684 H N -0.174 118.759 119.070 -0.229 0.000 2.326 684 H HA -0.128 4.434 4.556 0.009 0.000 0.301 684 H C 1.926 177.284 175.328 0.050 0.000 1.081 684 H CA 1.829 57.883 56.048 0.011 0.000 1.334 684 H CB -0.122 29.662 29.762 0.035 0.000 1.385 684 H HN 0.398 nan 8.280 nan 0.000 0.504 685 H N -0.950 118.117 119.070 -0.004 0.000 2.390 685 H HA -0.174 4.388 4.556 0.009 0.000 0.298 685 H C 2.134 177.445 175.328 -0.028 0.000 1.106 685 H CA 1.562 57.575 56.048 -0.059 0.000 1.297 685 H CB -0.975 28.821 29.762 0.057 0.000 1.375 685 H HN 0.459 nan 8.280 nan 0.000 0.509 686 F N 1.690 121.647 119.950 0.013 0.000 2.128 686 F HA -0.097 4.436 4.527 0.009 0.000 0.295 686 F C 2.261 178.056 175.800 -0.009 0.000 1.100 686 F CA 1.425 59.424 58.000 -0.002 0.000 1.260 686 F CB -0.298 38.677 39.000 -0.041 0.000 1.009 686 F HN 0.019 nan 8.300 nan 0.000 0.476 687 D N -0.295 120.077 120.400 -0.048 0.000 2.172 687 D HA -0.240 4.405 4.640 0.009 0.000 0.196 687 D C 2.009 178.186 176.300 -0.205 0.000 0.999 687 D CA 1.657 55.600 54.000 -0.095 0.000 0.856 687 D CB -0.033 40.859 40.800 0.154 0.000 0.934 687 D HN 0.299 nan 8.370 nan 0.000 0.453 688 Q N -0.145 119.511 119.800 -0.240 0.000 1.994 688 Q HA -0.088 4.258 4.340 0.009 0.000 0.198 688 Q C 2.559 178.457 176.000 -0.170 0.000 0.976 688 Q CA 1.066 56.737 55.803 -0.220 0.000 0.828 688 Q CB -1.413 27.156 28.738 -0.281 0.000 0.894 688 Q HN 0.493 nan 8.270 nan 0.000 0.432 689 C N 1.069 120.277 119.300 -0.153 0.000 2.375 689 C HA -0.196 4.269 4.460 0.009 0.000 0.274 689 C C 2.729 177.664 174.990 -0.091 0.000 1.190 689 C CA 1.283 60.260 59.018 -0.067 0.000 1.775 689 C CB -1.259 26.476 27.740 -0.008 0.000 2.067 689 C HN 0.565 nan 8.230 nan 0.000 0.463 690 L N 0.486 121.525 121.223 -0.306 0.000 2.109 690 L HA -0.080 4.266 4.340 0.009 0.000 0.207 690 L C 2.620 179.428 176.870 -0.103 0.000 1.086 690 L CA 2.012 56.691 54.840 -0.268 0.000 0.760 690 L CB -0.599 41.135 42.059 -0.542 0.000 0.910 690 L HN 0.628 nan 8.230 nan 0.000 0.437 691 M N -0.232 119.303 119.600 -0.108 0.000 2.108 691 M HA -0.273 4.212 4.480 0.009 0.000 0.261 691 M C 2.031 178.327 176.300 -0.007 0.000 1.066 691 M CA 2.100 57.372 55.300 -0.046 0.000 1.107 691 M CB -0.339 32.229 32.600 -0.053 0.000 1.356 691 M HN 0.250 nan 8.290 nan 0.000 0.406 692 I N 0.394 120.965 120.570 0.003 0.000 2.353 692 I HA -0.253 3.923 4.170 0.009 0.000 0.248 692 I C 2.239 178.458 176.117 0.170 0.000 1.119 692 I CA 0.978 62.310 61.300 0.053 0.000 1.417 692 I CB -0.379 37.622 38.000 0.002 0.000 1.078 692 I HN 0.385 nan 8.210 nan 0.000 0.421 693 L N 0.355 121.698 121.223 0.200 0.000 2.275 693 L HA -0.164 4.181 4.340 0.009 0.000 0.215 693 L C 1.837 178.771 176.870 0.107 0.000 1.119 693 L CA 1.273 56.228 54.840 0.191 0.000 0.790 693 L CB -0.524 41.628 42.059 0.155 0.000 0.919 693 L HN 0.352 nan 8.230 nan 0.000 0.443 694 N N -1.143 117.604 118.700 0.078 0.000 2.353 694 N HA 0.020 4.766 4.740 0.009 0.000 0.185 694 N C 0.396 175.926 175.510 0.033 0.000 1.098 694 N CA -0.230 52.849 53.050 0.048 0.000 0.872 694 N CB 0.432 38.945 38.487 0.044 0.000 0.970 694 N HN 0.144 nan 8.380 nan 0.000 0.467 695 S N 2.319 118.046 115.700 0.045 0.000 2.573 695 S HA 0.092 4.568 4.470 0.009 0.000 0.277 695 S C -2.272 172.344 174.600 0.028 0.000 1.346 695 S CA -0.718 57.502 58.200 0.032 0.000 1.034 695 S CB 0.830 64.051 63.200 0.036 0.000 0.879 695 S HN 0.180 nan 8.310 nan 0.000 0.528 696 P HA 0.216 nan 4.420 nan 0.000 0.276 696 P C 0.568 177.873 177.300 0.008 0.000 1.243 696 P CA 0.284 63.387 63.100 0.005 0.000 0.768 696 P CB 0.431 32.130 31.700 -0.002 0.000 0.856 697 G N 3.594 112.397 108.800 0.004 0.000 2.160 697 G HA2 -0.252 3.713 3.960 0.009 0.000 0.251 697 G HA3 -0.252 3.713 3.960 0.009 0.000 0.251 697 G C 0.614 175.530 174.900 0.027 0.000 1.008 697 G CA -0.070 45.033 45.100 0.005 0.000 0.724 697 G HN 0.651 nan 8.290 nan 0.000 0.514 698 N N -0.872 117.857 118.700 0.049 0.000 2.113 698 N HA 0.038 4.783 4.740 0.009 0.000 0.223 698 N C 0.555 176.095 175.510 0.051 0.000 1.310 698 N CA -0.153 52.974 53.050 0.127 0.000 0.896 698 N CB 0.451 39.066 38.487 0.213 0.000 1.097 698 N HN 0.430 nan 8.380 nan 0.000 0.507 699 Q N 1.793 121.589 119.800 -0.007 0.000 2.828 699 Q HA 0.055 4.400 4.340 0.009 0.000 0.234 699 Q C 1.538 177.464 176.000 -0.124 0.000 1.348 699 Q CA 0.053 55.820 55.803 -0.061 0.000 0.878 699 Q CB -0.648 28.054 28.738 -0.060 0.000 1.721 699 Q HN 0.523 nan 8.270 nan 0.000 0.550 700 I N -2.820 117.601 120.570 -0.248 0.000 3.001 700 I HA -0.152 4.023 4.170 0.009 0.000 0.268 700 I C 0.921 176.902 176.117 -0.226 0.000 1.267 700 I CA 1.022 62.128 61.300 -0.324 0.000 1.472 700 I CB -0.075 37.528 38.000 -0.662 0.000 1.089 700 I HN 0.378 nan 8.210 nan 0.000 0.468 701 L N 1.135 122.262 121.223 -0.160 0.000 2.567 701 L HA 0.072 4.418 4.340 0.009 0.000 0.225 701 L C 2.576 179.425 176.870 -0.036 0.000 1.119 701 L CA 0.648 55.452 54.840 -0.060 0.000 0.871 701 L CB -0.319 41.782 42.059 0.070 0.000 1.036 701 L HN 0.427 nan 8.230 nan 0.000 0.459 702 S N 0.232 115.887 115.700 -0.075 0.000 2.428 702 S HA -0.209 4.266 4.470 0.009 0.000 0.240 702 S C 1.885 176.462 174.600 -0.040 0.000 1.036 702 S CA 1.428 59.577 58.200 -0.085 0.000 1.009 702 S CB -0.877 62.280 63.200 -0.070 0.000 0.803 702 S HN 0.487 nan 8.310 nan 0.000 0.486 703 G N 0.461 109.269 108.800 0.013 0.000 2.744 703 G HA2 0.314 4.280 3.960 0.009 0.000 0.211 703 G HA3 0.314 4.280 3.960 0.009 0.000 0.211 703 G C 0.223 175.183 174.900 0.100 0.000 1.143 703 G CA -0.178 44.956 45.100 0.057 0.000 0.788 703 G HN 0.406 nan 8.290 nan 0.000 0.534 704 L N 1.926 123.215 121.223 0.110 0.000 2.371 704 L HA 0.320 4.665 4.340 0.009 0.000 0.272 704 L C 1.180 178.116 176.870 0.110 0.000 1.124 704 L CA -0.403 54.536 54.840 0.165 0.000 0.816 704 L CB 1.473 43.651 42.059 0.198 0.000 1.129 704 L HN 0.145 nan 8.230 nan 0.000 0.448 705 S N 3.207 118.978 115.700 0.118 0.000 2.566 705 S HA 0.068 4.543 4.470 0.009 0.000 0.280 705 S C 1.498 176.167 174.600 0.115 0.000 1.343 705 S CA -0.580 57.674 58.200 0.089 0.000 1.036 705 S CB 0.375 63.625 63.200 0.083 0.000 0.866 705 S HN 0.419 nan 8.310 nan 0.000 0.526 706 I N 0.559 121.183 120.570 0.091 0.000 2.361 706 I HA -0.121 4.054 4.170 0.009 0.000 0.251 706 I C 2.533 178.747 176.117 0.163 0.000 1.133 706 I CA 1.853 63.229 61.300 0.126 0.000 1.413 706 I CB -2.094 35.955 38.000 0.083 0.000 1.073 706 I HN 0.886 nan 8.210 nan 0.000 0.424 707 E N 1.818 122.087 120.200 0.115 0.000 2.047 707 E HA -0.203 4.153 4.350 0.009 0.000 0.191 707 E C 1.985 178.648 176.600 0.106 0.000 0.987 707 E CA 1.482 57.940 56.400 0.097 0.000 0.799 707 E CB -0.114 29.630 29.700 0.073 0.000 0.752 707 E HN 0.510 nan 8.360 nan 0.000 0.449 708 E N -0.600 119.676 120.200 0.127 0.000 2.005 708 E HA -0.252 4.103 4.350 0.009 0.000 0.198 708 E C 1.958 178.637 176.600 0.131 0.000 1.010 708 E CA 1.470 57.952 56.400 0.136 0.000 0.825 708 E CB -0.565 29.243 29.700 0.181 0.000 0.769 708 E HN 0.358 nan 8.360 nan 0.000 0.456 709 Y N 2.020 122.343 120.300 0.038 0.000 2.062 709 Y HA -0.400 4.154 4.550 0.007 0.000 0.273 709 Y C 2.361 178.279 175.900 0.030 0.000 1.206 709 Y CA 2.494 60.605 58.100 0.019 0.000 1.125 709 Y CB -0.269 38.202 38.460 0.019 0.000 0.951 709 Y HN -0.094 nan 8.280 nan 0.000 0.501 710 K N -0.838 119.578 120.400 0.026 0.000 2.074 710 K HA -0.219 4.107 4.320 0.009 0.000 0.209 710 K C 1.951 178.500 176.600 -0.086 0.000 1.048 710 K CA 2.361 58.612 56.287 -0.061 0.000 0.926 710 K CB -0.404 32.131 32.500 0.059 0.000 0.713 710 K HN 0.636 nan 8.250 nan 0.000 0.444 711 T N -2.832 111.702 114.554 -0.033 0.000 3.035 711 T HA 0.009 4.365 4.350 0.009 0.000 0.259 711 T C 1.873 176.548 174.700 -0.041 0.000 1.078 711 T CA 1.138 63.224 62.100 -0.023 0.000 1.132 711 T CB -0.295 68.580 68.868 0.012 0.000 0.900 711 T HN 0.107 nan 8.240 nan 0.000 0.480 712 T N 2.907 117.426 114.554 -0.059 0.000 2.635 712 T HA 0.010 4.366 4.350 0.009 0.000 0.267 712 T C 1.856 176.508 174.700 -0.080 0.000 1.040 712 T CA 1.404 63.462 62.100 -0.070 0.000 1.156 712 T CB -0.647 68.163 68.868 -0.097 0.000 0.863 712 T HN 0.253 nan 8.240 nan 0.000 0.430 713 L N 0.552 121.679 121.223 -0.160 0.000 2.079 713 L HA -0.166 4.179 4.340 0.009 0.000 0.210 713 L C 2.759 179.618 176.870 -0.018 0.000 1.081 713 L CA 1.451 56.233 54.840 -0.096 0.000 0.752 713 L CB -0.454 41.457 42.059 -0.247 0.000 0.896 713 L HN 0.273 nan 8.230 nan 0.000 0.433 714 K N 0.723 121.088 120.400 -0.057 0.000 1.991 714 K HA -0.208 4.118 4.320 0.009 0.000 0.212 714 K C 2.067 178.627 176.600 -0.066 0.000 1.049 714 K CA 1.653 57.904 56.287 -0.060 0.000 0.932 714 K CB -0.151 32.323 32.500 -0.043 0.000 0.717 714 K HN 0.207 nan 8.250 nan 0.000 0.441 715 I N 1.113 121.660 120.570 -0.038 0.000 2.194 715 I HA -0.322 3.853 4.170 0.009 0.000 0.246 715 I C 2.274 178.377 176.117 -0.025 0.000 1.093 715 I CA 1.296 62.580 61.300 -0.027 0.000 1.355 715 I CB -0.361 37.635 38.000 -0.006 0.000 1.046 715 I HN 0.228 nan 8.210 nan 0.000 0.413 716 I N 0.659 121.234 120.570 0.008 0.000 2.226 716 I HA -0.306 3.869 4.170 0.009 0.000 0.245 716 I C 2.691 178.819 176.117 0.018 0.000 1.100 716 I CA 1.422 62.765 61.300 0.071 0.000 1.374 716 I CB -0.458 37.644 38.000 0.170 0.000 1.057 716 I HN 0.231 nan 8.210 nan 0.000 0.413 717 K N 1.025 121.332 120.400 -0.156 0.000 2.009 717 K HA -0.260 4.066 4.320 0.009 0.000 0.210 717 K C 2.186 178.577 176.600 -0.349 0.000 1.049 717 K CA 1.783 57.702 56.287 -0.612 0.000 0.929 717 K CB -0.090 31.904 32.500 -0.843 0.000 0.714 717 K HN 0.337 nan 8.250 nan 0.000 0.440 718 Q N -0.266 119.406 119.800 -0.213 0.000 2.112 718 Q HA -0.196 4.149 4.340 0.009 0.000 0.206 718 Q C 2.108 178.046 176.000 -0.103 0.000 0.987 718 Q CA 1.699 57.417 55.803 -0.141 0.000 0.858 718 Q CB -0.217 28.469 28.738 -0.086 0.000 0.905 718 Q HN 0.429 nan 8.270 nan 0.000 0.420 719 A N 1.045 123.824 122.820 -0.069 0.000 1.845 719 A HA -0.183 4.142 4.320 0.009 0.000 0.215 719 A C 2.066 179.639 177.584 -0.018 0.000 1.195 719 A CA 1.276 53.289 52.037 -0.040 0.000 0.616 719 A CB -0.716 18.279 19.000 -0.008 0.000 0.832 719 A HN 0.307 nan 8.150 nan 0.000 0.443 720 I N -0.359 120.223 120.570 0.020 0.000 2.208 720 I HA -0.274 3.902 4.170 0.009 0.000 0.245 720 I C 2.442 178.578 176.117 0.032 0.000 1.097 720 I CA 1.227 62.582 61.300 0.091 0.000 1.363 720 I CB -0.432 37.672 38.000 0.175 0.000 1.051 720 I HN 0.301 nan 8.210 nan 0.000 0.413 721 L N 0.667 121.836 121.223 -0.091 0.000 2.046 721 L HA -0.207 4.139 4.340 0.009 0.000 0.208 721 L C 2.832 179.673 176.870 -0.047 0.000 1.077 721 L CA 1.293 56.056 54.840 -0.128 0.000 0.747 721 L CB -0.671 41.244 42.059 -0.240 0.000 0.896 721 L HN 0.243 nan 8.230 nan 0.000 0.432 722 A N -0.110 122.681 122.820 -0.049 0.000 2.084 722 A HA -0.233 4.092 4.320 0.009 0.000 0.221 722 A C 2.257 179.838 177.584 -0.004 0.000 1.161 722 A CA 2.106 54.122 52.037 -0.036 0.000 0.653 722 A CB -0.949 18.010 19.000 -0.068 0.000 0.802 722 A HN 0.561 nan 8.150 nan 0.000 0.457 723 T N -2.499 112.069 114.554 0.024 0.000 3.160 723 T HA 0.025 4.380 4.350 0.009 0.000 0.257 723 T C 0.426 175.203 174.700 0.129 0.000 1.147 723 T CA 0.436 62.571 62.100 0.058 0.000 1.064 723 T CB -0.407 68.522 68.868 0.100 0.000 0.949 723 T HN 0.311 nan 8.240 nan 0.000 0.526 724 D N 1.421 121.889 120.400 0.112 0.000 2.358 724 D HA 0.076 4.721 4.640 0.009 0.000 0.258 724 D C 1.287 177.670 176.300 0.139 0.000 1.223 724 D CA -0.645 53.433 54.000 0.130 0.000 0.886 724 D CB 0.447 41.305 40.800 0.097 0.000 1.120 724 D HN 0.018 nan 8.370 nan 0.000 0.482 725 L N 3.456 124.782 121.223 0.171 0.000 2.187 725 L HA -0.203 4.142 4.340 0.009 0.000 0.213 725 L C 2.088 179.089 176.870 0.218 0.000 1.100 725 L CA 1.473 56.440 54.840 0.211 0.000 0.765 725 L CB -0.976 41.221 42.059 0.230 0.000 0.904 725 L HN 0.509 nan 8.230 nan 0.000 0.437 726 A N -0.186 122.727 122.820 0.155 0.000 1.930 726 A HA -0.139 4.186 4.320 0.009 0.000 0.217 726 A C 2.288 179.908 177.584 0.059 0.000 1.175 726 A CA 1.044 53.147 52.037 0.109 0.000 0.627 726 A CB -0.365 18.692 19.000 0.096 0.000 0.815 726 A HN 0.382 nan 8.150 nan 0.000 0.443 727 L N -2.060 119.197 121.223 0.058 0.000 2.072 727 L HA -0.137 4.209 4.340 0.009 0.000 0.205 727 L C 2.580 179.444 176.870 -0.010 0.000 1.079 727 L CA 1.531 56.376 54.840 0.008 0.000 0.752 727 L CB -0.738 41.325 42.059 0.007 0.000 0.906 727 L HN 0.596 nan 8.230 nan 0.000 0.436 728 Y N 0.973 121.227 120.300 -0.077 0.000 2.151 728 Y HA -0.291 4.264 4.550 0.009 0.000 0.284 728 Y C 2.409 178.217 175.900 -0.152 0.000 1.166 728 Y CA 1.555 59.576 58.100 -0.132 0.000 1.163 728 Y CB -0.070 38.323 38.460 -0.111 0.000 0.974 728 Y HN -0.010 nan 8.280 nan 0.000 0.511 729 I N 1.271 121.687 120.570 -0.257 0.000 2.286 729 I HA -0.214 3.961 4.170 0.009 0.000 0.245 729 I C 2.224 178.178 176.117 -0.273 0.000 1.104 729 I CA 1.829 62.921 61.300 -0.347 0.000 1.397 729 I CB -1.211 36.746 38.000 -0.073 0.000 1.072 729 I HN 0.366 nan 8.210 nan 0.000 0.417 730 K N 0.911 121.216 120.400 -0.157 0.000 2.525 730 K HA -0.015 4.311 4.320 0.009 0.000 0.192 730 K C 1.694 178.209 176.600 -0.141 0.000 1.029 730 K CA 0.774 56.989 56.287 -0.120 0.000 1.029 730 K CB 0.221 32.677 32.500 -0.073 0.000 0.814 730 K HN 0.236 nan 8.250 nan 0.000 0.503 731 R N 0.035 120.408 120.500 -0.212 0.000 2.470 731 R HA 0.110 4.455 4.340 0.009 0.000 0.210 731 R C 2.054 178.182 176.300 -0.287 0.000 0.873 731 R CA 0.232 56.218 56.100 -0.190 0.000 1.015 731 R CB 0.121 30.337 30.300 -0.141 0.000 1.348 731 R HN 0.218 nan 8.270 nan 0.000 0.650 732 R N 0.856 121.042 120.500 -0.524 0.000 2.117 732 R HA -0.050 4.296 4.340 0.009 0.000 0.243 732 R C 1.933 177.804 176.300 -0.715 0.000 1.143 732 R CA 1.771 57.386 56.100 -0.808 0.000 0.968 732 R CB -0.905 28.584 30.300 -1.352 0.000 0.863 732 R HN 0.128 nan 8.270 nan 0.000 0.444 733 G N 1.426 109.975 108.800 -0.418 0.000 2.514 733 G HA2 -0.402 3.563 3.960 0.009 0.000 0.217 733 G HA3 -0.402 3.563 3.960 0.009 0.000 0.217 733 G C 1.261 176.114 174.900 -0.078 0.000 1.198 733 G CA 1.100 46.096 45.100 -0.173 0.000 0.780 733 G HN 0.583 nan 8.290 nan 0.000 0.565 734 E N -0.428 119.736 120.200 -0.060 0.000 2.095 734 E HA -0.301 4.054 4.350 0.009 0.000 0.212 734 E C 2.130 178.762 176.600 0.055 0.000 1.044 734 E CA 1.880 58.289 56.400 0.014 0.000 0.857 734 E CB -0.397 29.326 29.700 0.038 0.000 0.764 734 E HN 0.444 nan 8.360 nan 0.000 0.462 735 F N 0.010 119.879 119.950 -0.134 0.000 2.234 735 F HA -0.083 4.449 4.527 0.008 0.000 0.299 735 F C 1.804 177.609 175.800 0.008 0.000 1.087 735 F CA 1.255 59.201 58.000 -0.090 0.000 1.340 735 F CB -0.352 38.535 39.000 -0.189 0.000 1.031 735 F HN 0.043 nan 8.300 nan 0.000 0.500 736 F N 0.281 120.111 119.950 -0.200 0.000 2.365 736 F HA -0.145 4.388 4.527 0.010 0.000 0.300 736 F C 2.103 177.733 175.800 -0.284 0.000 1.090 736 F CA 0.169 57.977 58.000 -0.320 0.000 1.408 736 F CB -0.051 38.858 39.000 -0.151 0.000 1.060 736 F HN 0.048 nan 8.300 nan 0.000 0.534 737 E N 0.416 120.614 120.200 -0.003 0.000 2.075 737 E HA -0.030 4.325 4.350 0.009 0.000 0.190 737 E C 2.382 178.955 176.600 -0.045 0.000 0.969 737 E CA 0.515 56.901 56.400 -0.023 0.000 0.815 737 E CB -0.555 29.148 29.700 0.006 0.000 0.776 737 E HN 0.387 nan 8.360 nan 0.000 0.457 738 L N 0.820 122.023 121.223 -0.033 0.000 2.079 738 L HA -0.180 4.165 4.340 0.009 0.000 0.210 738 L C 2.337 179.208 176.870 0.001 0.000 1.081 738 L CA 0.789 55.647 54.840 0.029 0.000 0.752 738 L CB -0.639 41.508 42.059 0.147 0.000 0.896 738 L HN 0.102 nan 8.230 nan 0.000 0.433 739 I N -0.176 120.284 120.570 -0.183 0.000 2.110 739 I HA -0.242 3.934 4.170 0.009 0.000 0.236 739 I C 2.795 178.819 176.117 -0.154 0.000 1.068 739 I CA 1.289 62.444 61.300 -0.241 0.000 1.333 739 I CB -1.118 36.584 38.000 -0.497 0.000 1.054 739 I HN 0.364 nan 8.210 nan 0.000 0.402 740 R N 1.743 122.137 120.500 -0.177 0.000 2.133 740 R HA -0.220 4.125 4.340 0.009 0.000 0.245 740 R C 1.632 177.896 176.300 -0.060 0.000 1.137 740 R CA 1.756 57.778 56.100 -0.130 0.000 0.947 740 R CB -0.264 29.972 30.300 -0.106 0.000 0.865 740 R HN 0.383 nan 8.270 nan 0.000 0.437 741 K N 0.731 121.110 120.400 -0.036 0.000 2.546 741 K HA 0.009 4.334 4.320 0.009 0.000 0.198 741 K C 0.380 176.984 176.600 0.006 0.000 1.028 741 K CA -0.015 56.265 56.287 -0.011 0.000 1.150 741 K CB -0.376 32.121 32.500 -0.006 0.000 0.876 741 K HN 0.343 nan 8.250 nan 0.000 0.508 742 N N 1.726 120.435 118.700 0.016 0.000 2.696 742 N HA -0.274 4.471 4.740 0.009 0.000 0.249 742 N C 0.237 175.770 175.510 0.039 0.000 1.090 742 N CA 0.689 53.763 53.050 0.040 0.000 0.716 742 N CB -0.333 38.173 38.487 0.031 0.000 1.020 742 N HN 0.472 nan 8.380 nan 0.000 0.548 743 Q N -0.914 118.913 119.800 0.045 0.000 2.396 743 Q HA 0.160 4.505 4.340 0.009 0.000 0.220 743 Q C 0.379 176.398 176.000 0.033 0.000 0.900 743 Q CA -0.226 55.594 55.803 0.028 0.000 0.925 743 Q CB 0.325 29.074 28.738 0.018 0.000 1.065 743 Q HN 0.434 nan 8.270 nan 0.000 0.535 744 F N 2.501 122.414 119.950 -0.060 0.000 2.623 744 F HA 0.014 4.547 4.527 0.010 0.000 0.383 744 F C -0.160 175.606 175.800 -0.057 0.000 1.077 744 F CA 0.352 58.313 58.000 -0.065 0.000 1.268 744 F CB 0.320 39.261 39.000 -0.098 0.000 1.053 744 F HN -0.057 nan 8.300 nan 0.000 0.571 745 N N 6.277 124.309 118.700 -1.113 0.000 2.503 745 N HA 0.199 4.944 4.740 0.009 0.000 0.287 745 N C -0.140 174.850 175.510 -0.866 0.000 1.096 745 N CA -0.738 51.855 53.050 -0.762 0.000 0.936 745 N CB 0.883 39.163 38.487 -0.344 0.000 1.570 745 N HN 0.442 nan 8.380 nan 0.000 0.504 746 L N 2.000 122.821 121.223 -0.671 0.000 2.012 746 L HA -0.095 4.250 4.340 0.009 0.000 0.210 746 L C 1.792 178.517 176.870 -0.242 0.000 1.073 746 L CA 1.655 56.243 54.840 -0.419 0.000 0.748 746 L CB -1.156 40.754 42.059 -0.248 0.000 0.891 746 L HN 0.714 nan 8.230 nan 0.000 0.431 747 E N -0.042 120.045 120.200 -0.189 0.000 2.136 747 E HA -0.249 4.106 4.350 0.009 0.000 0.208 747 E C 0.823 177.367 176.600 -0.094 0.000 1.035 747 E CA 0.798 57.131 56.400 -0.112 0.000 0.838 747 E CB -0.939 28.703 29.700 -0.096 0.000 0.748 747 E HN 0.440 nan 8.360 nan 0.000 0.459 748 D N 1.607 121.929 120.400 -0.130 0.000 2.479 748 D HA -0.038 4.608 4.640 0.009 0.000 0.257 748 D C -1.659 174.615 176.300 -0.043 0.000 1.230 748 D CA -1.499 52.451 54.000 -0.084 0.000 0.912 748 D CB 0.974 41.708 40.800 -0.111 0.000 1.130 748 D HN -0.188 nan 8.370 nan 0.000 0.515 749 P HA -0.236 nan 4.420 nan 0.000 0.216 749 P C 1.097 178.453 177.300 0.093 0.000 1.167 749 P CA 1.640 64.767 63.100 0.045 0.000 0.914 749 P CB -0.040 31.691 31.700 0.052 0.000 0.793 750 H N -0.324 118.755 119.070 0.015 0.000 2.326 750 H HA -0.074 4.487 4.556 0.009 0.000 0.301 750 H C 2.002 177.370 175.328 0.067 0.000 1.081 750 H CA 1.843 57.911 56.048 0.033 0.000 1.334 750 H CB -1.023 28.754 29.762 0.025 0.000 1.385 750 H HN 0.091 nan 8.280 nan 0.000 0.504 751 Q N -0.115 119.520 119.800 -0.274 0.000 2.197 751 Q HA -0.246 4.100 4.340 0.009 0.000 0.207 751 Q C 2.241 178.253 176.000 0.020 0.000 0.984 751 Q CA 2.080 57.744 55.803 -0.231 0.000 0.869 751 Q CB -0.064 28.526 28.738 -0.247 0.000 0.906 751 Q HN 0.471 nan 8.270 nan 0.000 0.426 752 K N 1.132 121.546 120.400 0.024 0.000 1.984 752 K HA -0.207 4.119 4.320 0.009 0.000 0.209 752 K C 1.925 178.665 176.600 0.234 0.000 1.046 752 K CA 1.711 58.089 56.287 0.151 0.000 0.934 752 K CB -0.245 32.306 32.500 0.085 0.000 0.717 752 K HN 0.071 nan 8.250 nan 0.000 0.438 753 E N 0.845 121.137 120.200 0.153 0.000 2.265 753 E HA -0.191 4.164 4.350 0.009 0.000 0.196 753 E C 1.940 178.602 176.600 0.105 0.000 0.996 753 E CA 1.041 57.519 56.400 0.131 0.000 0.832 753 E CB -0.112 29.663 29.700 0.124 0.000 0.756 753 E HN 0.409 nan 8.360 nan 0.000 0.491 754 L N 0.522 121.812 121.223 0.112 0.000 1.988 754 L HA -0.092 4.253 4.340 0.009 0.000 0.207 754 L C 2.433 179.293 176.870 -0.017 0.000 1.071 754 L CA 1.988 56.859 54.840 0.051 0.000 0.744 754 L CB -1.064 41.012 42.059 0.028 0.000 0.893 754 L HN 0.177 nan 8.230 nan 0.000 0.433 755 F N -0.014 119.920 119.950 -0.026 0.000 2.154 755 F HA -0.261 4.270 4.527 0.008 0.000 0.301 755 F C 1.979 177.710 175.800 -0.114 0.000 1.087 755 F CA 1.926 59.870 58.000 -0.094 0.000 1.274 755 F CB -0.404 38.744 39.000 0.247 0.000 1.009 755 F HN 0.108 nan 8.300 nan 0.000 0.485 756 L N -0.053 121.095 121.223 -0.124 0.000 2.079 756 L HA -0.229 4.116 4.340 0.009 0.000 0.210 756 L C 2.859 179.568 176.870 -0.268 0.000 1.081 756 L CA 1.154 55.859 54.840 -0.225 0.000 0.752 756 L CB -1.305 40.742 42.059 -0.020 0.000 0.896 756 L HN 0.334 nan 8.230 nan 0.000 0.433 757 A N -0.064 122.632 122.820 -0.205 0.000 1.858 757 A HA -0.240 4.085 4.320 0.009 0.000 0.216 757 A C 2.269 179.685 177.584 -0.281 0.000 1.190 757 A CA 1.679 53.600 52.037 -0.193 0.000 0.617 757 A CB -0.434 18.484 19.000 -0.138 0.000 0.827 757 A HN 0.275 nan 8.150 nan 0.000 0.443 758 M N -1.115 118.229 119.600 -0.427 0.000 2.202 758 M HA -0.136 4.350 4.480 0.009 0.000 0.262 758 M C 2.119 178.140 176.300 -0.464 0.000 1.063 758 M CA 1.201 56.198 55.300 -0.506 0.000 1.097 758 M CB -1.452 30.574 32.600 -0.957 0.000 1.382 758 M HN 0.432 nan 8.290 nan 0.000 0.413 759 L N 0.168 121.037 121.223 -0.590 0.000 2.056 759 L HA -0.125 4.221 4.340 0.009 0.000 0.207 759 L C 2.293 178.994 176.870 -0.282 0.000 1.078 759 L CA 1.540 56.091 54.840 -0.481 0.000 0.749 759 L CB -0.548 41.131 42.059 -0.634 0.000 0.901 759 L HN 0.148 nan 8.230 nan 0.000 0.433 760 M N -1.015 118.429 119.600 -0.261 0.000 2.115 760 M HA -0.222 4.264 4.480 0.009 0.000 0.258 760 M C 2.260 178.437 176.300 -0.204 0.000 1.071 760 M CA 2.340 57.520 55.300 -0.200 0.000 1.100 760 M CB -1.743 30.760 32.600 -0.162 0.000 1.292 760 M HN 0.247 nan 8.290 nan 0.000 0.415 761 T N 1.400 115.823 114.554 -0.218 0.000 2.597 761 T HA -0.222 4.133 4.350 0.009 0.000 0.267 761 T C 1.827 176.380 174.700 -0.245 0.000 1.053 761 T CA 2.328 64.269 62.100 -0.265 0.000 1.165 761 T CB -0.656 67.956 68.868 -0.425 0.000 0.863 761 T HN 0.532 nan 8.240 nan 0.000 0.427 762 A N 0.597 123.264 122.820 -0.255 0.000 1.909 762 A HA -0.268 4.058 4.320 0.009 0.000 0.221 762 A C 2.735 180.364 177.584 0.076 0.000 1.223 762 A CA 2.322 54.277 52.037 -0.137 0.000 0.658 762 A CB -1.467 17.481 19.000 -0.087 0.000 0.831 762 A HN 0.708 nan 8.150 nan 0.000 0.462 763 C N -1.501 117.795 119.300 -0.006 0.000 2.475 763 C HA 0.014 4.480 4.460 0.009 0.000 0.279 763 C C 2.416 177.401 174.990 -0.008 0.000 1.322 763 C CA 0.765 59.787 59.018 0.007 0.000 1.734 763 C CB -1.154 26.551 27.740 -0.059 0.000 2.005 763 C HN 0.757 nan 8.230 nan 0.000 0.495 764 D N 1.385 121.739 120.400 -0.077 0.000 2.190 764 D HA -0.113 4.533 4.640 0.009 0.000 0.200 764 D C 1.467 177.895 176.300 0.214 0.000 0.992 764 D CA 1.064 55.043 54.000 -0.034 0.000 0.854 764 D CB -0.148 40.576 40.800 -0.126 0.000 0.936 764 D HN 0.564 nan 8.370 nan 0.000 0.462 765 L N -1.221 120.100 121.223 0.162 0.000 3.202 765 L HA 0.412 4.758 4.340 0.009 0.000 0.278 765 L C 1.251 178.268 176.870 0.245 0.000 1.268 765 L CA 0.179 55.151 54.840 0.220 0.000 1.034 765 L CB -0.256 41.931 42.059 0.214 0.000 1.407 765 L HN -0.099 nan 8.230 nan 0.000 0.581 766 S N 0.508 116.338 115.700 0.216 0.000 2.465 766 S HA -0.173 4.303 4.470 0.009 0.000 0.241 766 S C 2.023 176.684 174.600 0.101 0.000 1.000 766 S CA 1.070 59.368 58.200 0.164 0.000 0.964 766 S CB -0.249 63.023 63.200 0.120 0.000 0.763 766 S HN 0.602 nan 8.310 nan 0.000 0.512 767 A N 1.662 124.561 122.820 0.132 0.000 1.986 767 A HA -0.028 4.298 4.320 0.009 0.000 0.220 767 A C 2.054 179.675 177.584 0.061 0.000 1.171 767 A CA 1.553 53.647 52.037 0.095 0.000 0.640 767 A CB -0.808 18.254 19.000 0.102 0.000 0.811 767 A HN 0.597 nan 8.150 nan 0.000 0.451 768 I N 0.320 120.945 120.570 0.092 0.000 3.083 768 I HA -0.104 4.072 4.170 0.009 0.000 0.273 768 I C 1.922 178.079 176.117 0.067 0.000 1.297 768 I CA 1.809 63.184 61.300 0.126 0.000 1.452 768 I CB 0.006 38.142 38.000 0.226 0.000 1.078 768 I HN 0.415 nan 8.210 nan 0.000 0.484 769 T N -2.378 112.156 114.554 -0.034 0.000 3.214 769 T HA 0.229 4.585 4.350 0.009 0.000 0.264 769 T C 0.598 175.265 174.700 -0.056 0.000 1.012 769 T CA -0.590 61.428 62.100 -0.137 0.000 0.901 769 T CB -0.184 68.478 68.868 -0.343 0.000 1.070 769 T HN -0.132 nan 8.240 nan 0.000 0.561 770 K N 2.176 122.579 120.400 0.004 0.000 2.095 770 K HA 0.512 4.837 4.320 0.009 0.000 0.252 770 K C -2.763 173.851 176.600 0.024 0.000 0.977 770 K CA -2.747 53.549 56.287 0.015 0.000 0.900 770 K CB 0.737 33.244 32.500 0.013 0.000 1.060 770 K HN 0.058 nan 8.250 nan 0.000 0.449 771 P HA -0.130 nan 4.420 nan 0.000 0.266 771 P C 0.842 178.173 177.300 0.053 0.000 1.186 771 P CA 0.146 63.269 63.100 0.039 0.000 0.767 771 P CB 0.404 32.109 31.700 0.008 0.000 0.820 772 W N 4.937 126.178 121.300 -0.099 0.000 2.318 772 W HA -0.160 4.505 4.660 0.009 0.000 0.313 772 W C -1.372 175.063 176.519 -0.140 0.000 1.221 772 W CA 1.757 59.017 57.345 -0.142 0.000 1.266 772 W CB -1.872 27.488 29.460 -0.166 0.000 1.150 772 W HN 0.420 nan 8.180 nan 0.000 0.496 773 P HA -0.187 nan 4.420 nan 0.000 0.218 773 P C 1.665 178.756 177.300 -0.349 0.000 1.148 773 P CA 2.086 64.981 63.100 -0.342 0.000 0.822 773 P CB -0.286 31.313 31.700 -0.167 0.000 0.784 774 I N -1.138 119.281 120.570 -0.252 0.000 2.235 774 I HA -0.210 3.965 4.170 0.009 0.000 0.241 774 I C 2.594 178.583 176.117 -0.214 0.000 1.085 774 I CA 1.136 62.325 61.300 -0.185 0.000 1.378 774 I CB -0.721 37.218 38.000 -0.102 0.000 1.076 774 I HN -0.068 nan 8.210 nan 0.000 0.415 775 Q N 1.611 121.269 119.800 -0.237 0.000 2.077 775 Q HA -0.316 4.029 4.340 0.009 0.000 0.206 775 Q C 1.989 177.756 176.000 -0.388 0.000 0.989 775 Q CA 2.258 57.929 55.803 -0.220 0.000 0.853 775 Q CB -0.471 28.197 28.738 -0.116 0.000 0.907 775 Q HN 0.358 nan 8.270 nan 0.000 0.418 776 Q N 0.214 119.496 119.800 -0.864 0.000 2.007 776 Q HA -0.284 4.062 4.340 0.009 0.000 0.214 776 Q C 2.149 177.933 176.000 -0.360 0.000 1.031 776 Q CA 2.838 58.119 55.803 -0.871 0.000 0.886 776 Q CB -0.489 27.652 28.738 -0.995 0.000 0.992 776 Q HN 0.443 nan 8.270 nan 0.000 0.415 777 R N -0.307 120.028 120.500 -0.275 0.000 2.073 777 R HA -0.030 4.316 4.340 0.009 0.000 0.229 777 R C 2.310 178.555 176.300 -0.092 0.000 1.120 777 R CA 1.458 57.483 56.100 -0.126 0.000 0.967 777 R CB -0.282 29.985 30.300 -0.055 0.000 0.862 777 R HN 0.486 nan 8.270 nan 0.000 0.436 778 I N 0.794 121.303 120.570 -0.101 0.000 2.493 778 I HA -0.160 4.016 4.170 0.009 0.000 0.254 778 I C 2.315 178.291 176.117 -0.235 0.000 1.160 778 I CA 0.975 62.212 61.300 -0.104 0.000 1.445 778 I CB -0.416 37.554 38.000 -0.050 0.000 1.086 778 I HN 0.176 nan 8.210 nan 0.000 0.433 779 A N 0.384 123.084 122.820 -0.200 0.000 2.121 779 A HA -0.135 4.191 4.320 0.009 0.000 0.218 779 A C 2.097 179.524 177.584 -0.262 0.000 1.154 779 A CA 1.093 52.990 52.037 -0.233 0.000 0.679 779 A CB -0.266 18.755 19.000 0.035 0.000 0.795 779 A HN 0.301 nan 8.150 nan 0.000 0.458 780 E N 0.211 120.305 120.200 -0.177 0.000 2.152 780 E HA -0.087 4.269 4.350 0.009 0.000 0.192 780 E C 1.949 178.415 176.600 -0.222 0.000 0.983 780 E CA 0.861 57.172 56.400 -0.147 0.000 0.818 780 E CB -0.303 29.363 29.700 -0.055 0.000 0.758 780 E HN 0.738 nan 8.360 nan 0.000 0.467 781 L N 0.024 121.107 121.223 -0.233 0.000 2.102 781 L HA -0.061 4.284 4.340 0.009 0.000 0.202 781 L C 2.520 179.152 176.870 -0.398 0.000 1.076 781 L CA 0.517 55.227 54.840 -0.216 0.000 0.761 781 L CB -0.853 41.154 42.059 -0.086 0.000 0.921 781 L HN -0.083 nan 8.230 nan 0.000 0.444 782 V N 0.968 120.500 119.914 -0.637 0.000 2.324 782 V HA -0.351 3.774 4.120 0.009 0.000 0.250 782 V C 2.940 178.368 176.094 -1.110 0.000 1.060 782 V CA 1.949 63.634 62.300 -1.025 0.000 1.042 782 V CB -1.276 29.815 31.823 -1.220 0.000 0.650 782 V HN 0.484 nan 8.190 nan 0.000 0.450 783 A N 1.175 123.446 122.820 -0.914 0.000 1.859 783 A HA -0.346 3.979 4.320 0.009 0.000 0.218 783 A C 2.587 179.414 177.584 -1.261 0.000 1.209 783 A CA 3.676 54.984 52.037 -1.215 0.000 0.639 783 A CB -1.480 16.877 19.000 -1.072 0.000 0.835 783 A HN 0.680 nan 8.150 nan 0.000 0.450 784 T N -1.869 112.303 114.554 -0.637 0.000 2.684 784 T HA -0.250 4.106 4.350 0.009 0.000 0.267 784 T C 1.794 176.446 174.700 -0.080 0.000 1.036 784 T CA 1.929 63.954 62.100 -0.126 0.000 1.148 784 T CB -0.541 68.331 68.868 0.006 0.000 0.863 784 T HN 0.642 nan 8.240 nan 0.000 0.436 785 E N 0.137 120.228 120.200 -0.183 0.000 2.085 785 E HA -0.118 4.238 4.350 0.009 0.000 0.194 785 E C 1.981 178.626 176.600 0.076 0.000 0.994 785 E CA 1.182 57.548 56.400 -0.056 0.000 0.801 785 E CB -0.373 29.275 29.700 -0.087 0.000 0.743 785 E HN 0.757 nan 8.360 nan 0.000 0.453 786 F N -0.469 119.358 119.950 -0.205 0.000 2.046 786 F HA -0.262 4.270 4.527 0.009 0.000 0.297 786 F C 2.261 178.045 175.800 -0.027 0.000 1.123 786 F CA 0.355 58.249 58.000 -0.177 0.000 1.199 786 F CB -0.353 38.442 39.000 -0.341 0.000 0.972 786 F HN 0.242 nan 8.300 nan 0.000 0.474 787 W N 0.865 122.274 121.300 0.181 0.000 2.342 787 W HA -0.191 4.475 4.660 0.010 0.000 0.297 787 W C 2.272 178.823 176.519 0.053 0.000 1.213 787 W CA 1.236 58.633 57.345 0.087 0.000 1.251 787 W CB -1.415 28.078 29.460 0.055 0.000 1.136 787 W HN 0.168 nan 8.180 nan 0.000 0.526 788 E N 0.136 120.496 120.200 0.266 0.000 2.077 788 E HA -0.250 4.105 4.350 0.009 0.000 0.193 788 E C 2.181 178.826 176.600 0.074 0.000 0.989 788 E CA 1.921 58.407 56.400 0.144 0.000 0.800 788 E CB -0.394 29.367 29.700 0.101 0.000 0.746 788 E HN 0.303 nan 8.360 nan 0.000 0.452 789 Q N -0.713 119.118 119.800 0.053 0.000 2.084 789 Q HA -0.128 4.217 4.340 0.009 0.000 0.202 789 Q C 2.155 178.155 176.000 -0.000 0.000 0.978 789 Q CA 1.639 57.400 55.803 -0.070 0.000 0.844 789 Q CB -0.411 28.277 28.738 -0.083 0.000 0.898 789 Q HN 0.371 nan 8.270 nan 0.000 0.426 790 G N 0.740 109.596 108.800 0.093 0.000 2.469 790 G HA2 -0.303 3.663 3.960 0.009 0.000 0.220 790 G HA3 -0.303 3.663 3.960 0.009 0.000 0.220 790 G C 0.909 175.868 174.900 0.098 0.000 1.136 790 G CA 1.180 46.348 45.100 0.114 0.000 0.759 790 G HN 0.411 nan 8.290 nan 0.000 0.562 791 D N 0.481 120.937 120.400 0.093 0.000 2.097 791 D HA -0.084 4.562 4.640 0.009 0.000 0.195 791 D C 2.522 178.866 176.300 0.074 0.000 0.989 791 D CA 0.560 54.604 54.000 0.073 0.000 0.827 791 D CB -0.441 40.400 40.800 0.068 0.000 0.966 791 D HN 0.175 nan 8.370 nan 0.000 0.456 792 L N 1.298 122.563 121.223 0.069 0.000 2.079 792 L HA -0.152 4.194 4.340 0.009 0.000 0.210 792 L C 2.209 179.198 176.870 0.198 0.000 1.081 792 L CA 1.417 56.324 54.840 0.111 0.000 0.752 792 L CB -0.703 41.383 42.059 0.044 0.000 0.896 792 L HN 0.081 nan 8.230 nan 0.000 0.433 793 E N -0.319 120.005 120.200 0.205 0.000 2.110 793 E HA -0.217 4.139 4.350 0.009 0.000 0.193 793 E C 2.061 178.735 176.600 0.123 0.000 0.988 793 E CA 1.294 57.825 56.400 0.218 0.000 0.804 793 E CB -0.074 29.738 29.700 0.187 0.000 0.745 793 E HN 0.599 nan 8.360 nan 0.000 0.458 794 R N 0.274 120.830 120.500 0.093 0.000 2.290 794 R HA 0.079 4.424 4.340 0.009 0.000 0.197 794 R C 1.964 178.297 176.300 0.056 0.000 0.913 794 R CA 1.166 57.304 56.100 0.063 0.000 1.040 794 R CB -0.151 30.178 30.300 0.047 0.000 0.992 794 R HN 0.075 nan 8.270 nan 0.000 0.500 795 T N -1.542 113.053 114.554 0.068 0.000 3.021 795 T HA 0.028 4.383 4.350 0.009 0.000 0.245 795 T C 1.958 176.695 174.700 0.061 0.000 1.028 795 T CA 0.625 62.760 62.100 0.058 0.000 1.139 795 T CB 0.044 68.946 68.868 0.056 0.000 0.884 795 T HN 0.138 nan 8.240 nan 0.000 0.457 796 V N -0.996 118.968 119.914 0.085 0.000 3.085 796 V HA 0.452 4.578 4.120 0.009 0.000 0.245 796 V C 2.158 178.285 176.094 0.055 0.000 1.114 796 V CA 0.173 62.518 62.300 0.076 0.000 1.108 796 V CB -0.672 31.215 31.823 0.105 0.000 0.798 796 V HN 0.388 nan 8.190 nan 0.000 0.471 797 L N -0.557 120.707 121.223 0.067 0.000 2.249 797 L HA 0.234 4.580 4.340 0.009 0.000 0.207 797 L C 1.255 178.139 176.870 0.024 0.000 1.090 797 L CA 0.668 55.525 54.840 0.028 0.000 0.802 797 L CB -0.197 41.880 42.059 0.030 0.000 0.947 797 L HN 0.373 nan 8.230 nan 0.000 0.453 798 Q N 0.449 120.271 119.800 0.038 0.000 2.502 798 Q HA -0.203 4.142 4.340 0.009 0.000 0.273 798 Q C -0.231 175.784 176.000 0.024 0.000 1.127 798 Q CA 0.955 56.774 55.803 0.028 0.000 0.952 798 Q CB -1.731 27.018 28.738 0.018 0.000 1.333 798 Q HN 0.609 nan 8.270 nan 0.000 0.494 799 Q N -0.503 119.316 119.800 0.032 0.000 2.306 799 Q HA 0.494 4.840 4.340 0.009 0.000 0.269 799 Q C -0.070 175.951 176.000 0.036 0.000 1.053 799 Q CA -0.824 54.996 55.803 0.028 0.000 0.879 799 Q CB 1.286 30.040 28.738 0.026 0.000 1.344 799 Q HN 0.021 nan 8.270 nan 0.000 0.464 800 Q N 1.568 121.385 119.800 0.029 0.000 2.256 800 Q HA 0.366 4.712 4.340 0.009 0.000 0.254 800 Q C -2.273 173.748 176.000 0.036 0.000 0.916 800 Q CA -1.663 54.159 55.803 0.031 0.000 0.932 800 Q CB 1.261 30.012 28.738 0.021 0.000 1.207 800 Q HN 0.356 nan 8.270 nan 0.000 0.426 801 P HA 0.181 nan 4.420 nan 0.000 0.274 801 P C -0.093 177.225 177.300 0.028 0.000 1.237 801 P CA -0.410 62.718 63.100 0.047 0.000 0.793 801 P CB 0.350 32.090 31.700 0.066 0.000 0.977 802 I N -0.199 120.376 120.570 0.008 0.000 2.948 802 I HA 0.098 4.273 4.170 0.009 0.000 0.290 802 I C -1.281 174.844 176.117 0.012 0.000 1.226 802 I CA -1.457 59.839 61.300 -0.007 0.000 1.413 802 I CB -0.382 37.591 38.000 -0.044 0.000 1.352 802 I HN 0.255 nan 8.210 nan 0.000 0.597 803 P HA -0.241 nan 4.420 nan 0.000 0.218 803 P C 1.625 178.976 177.300 0.085 0.000 1.148 803 P CA 1.714 64.843 63.100 0.048 0.000 0.822 803 P CB 0.032 31.752 31.700 0.032 0.000 0.784 804 M N -1.487 118.129 119.600 0.026 0.000 2.358 804 M HA -0.034 4.451 4.480 0.009 0.000 0.264 804 M C 1.517 177.850 176.300 0.054 0.000 1.064 804 M CA 1.593 56.900 55.300 0.011 0.000 1.093 804 M CB -0.257 32.270 32.600 -0.121 0.000 1.401 804 M HN -0.102 nan 8.290 nan 0.000 0.440 805 M N -1.450 118.182 119.600 0.053 0.000 2.412 805 M HA 0.144 4.630 4.480 0.009 0.000 0.315 805 M C -0.349 176.137 176.300 0.309 0.000 1.092 805 M CA -0.138 55.256 55.300 0.155 0.000 0.974 805 M CB 0.391 32.967 32.600 -0.041 0.000 1.437 805 M HN -0.133 nan 8.290 nan 0.000 0.524 806 D N 2.230 122.788 120.400 0.262 0.000 2.422 806 D HA 0.092 4.737 4.640 0.009 0.000 0.227 806 D C 1.205 177.564 176.300 0.097 0.000 1.190 806 D CA 0.126 54.223 54.000 0.161 0.000 0.905 806 D CB 0.574 41.424 40.800 0.084 0.000 1.034 806 D HN 0.221 nan 8.370 nan 0.000 0.507 807 R N 3.601 124.071 120.500 -0.050 0.000 2.140 807 R HA -0.278 4.068 4.340 0.009 0.000 0.250 807 R C 0.767 176.716 176.300 -0.585 0.000 1.150 807 R CA 1.782 57.459 56.100 -0.705 0.000 0.966 807 R CB 0.022 30.082 30.300 -0.400 0.000 0.869 807 R HN 0.293 nan 8.270 nan 0.000 0.445 808 N N 0.292 118.838 118.700 -0.256 0.000 2.289 808 N HA -0.109 4.637 4.740 0.009 0.000 0.184 808 N C 0.625 176.055 175.510 -0.134 0.000 1.016 808 N CA 1.142 54.085 53.050 -0.179 0.000 0.872 808 N CB 0.029 38.462 38.487 -0.091 0.000 0.973 808 N HN 0.098 nan 8.380 nan 0.000 0.433 809 K N 0.448 120.802 120.400 -0.077 0.000 2.520 809 K HA 0.135 4.461 4.320 0.009 0.000 0.205 809 K C 0.864 177.501 176.600 0.061 0.000 1.035 809 K CA -0.087 56.205 56.287 0.009 0.000 1.188 809 K CB 0.009 32.541 32.500 0.054 0.000 0.894 809 K HN 0.329 nan 8.250 nan 0.000 0.497 810 R N -0.017 120.470 120.500 -0.021 0.000 2.226 810 R HA -0.171 4.175 4.340 0.009 0.000 0.246 810 R C 0.196 176.592 176.300 0.160 0.000 1.161 810 R CA 1.970 58.141 56.100 0.118 0.000 0.997 810 R CB -0.747 29.442 30.300 -0.185 0.000 0.870 810 R HN 0.176 nan 8.270 nan 0.000 0.465 811 D N 0.425 120.877 120.400 0.085 0.000 2.340 811 D HA -0.041 4.605 4.640 0.009 0.000 0.220 811 D C 0.435 176.795 176.300 0.100 0.000 1.039 811 D CA 0.391 54.446 54.000 0.092 0.000 0.866 811 D CB 0.161 40.994 40.800 0.055 0.000 0.913 811 D HN 0.515 nan 8.370 nan 0.000 0.523 812 E N 0.133 120.394 120.200 0.101 0.000 2.558 812 E HA 0.157 4.512 4.350 0.009 0.000 0.205 812 E C 1.372 178.016 176.600 0.073 0.000 1.006 812 E CA -0.230 56.219 56.400 0.082 0.000 0.961 812 E CB 0.479 30.218 29.700 0.064 0.000 1.044 812 E HN 0.260 nan 8.360 nan 0.000 0.465 813 L N 1.992 123.275 121.223 0.100 0.000 1.955 813 L HA -0.109 4.237 4.340 0.009 0.000 0.213 813 L C -0.786 176.010 176.870 -0.122 0.000 1.072 813 L CA 1.955 56.805 54.840 0.017 0.000 0.755 813 L CB -0.664 41.451 42.059 0.093 0.000 0.888 813 L HN 0.074 nan 8.230 nan 0.000 0.432 814 P HA -0.200 nan 4.420 nan 0.000 0.216 814 P C 1.017 178.327 177.300 0.016 0.000 1.150 814 P CA 1.612 64.754 63.100 0.070 0.000 0.837 814 P CB -0.228 31.741 31.700 0.448 0.000 0.786 815 K N -0.260 120.165 120.400 0.043 0.000 2.167 815 K HA -0.005 4.320 4.320 0.009 0.000 0.203 815 K C 2.080 178.682 176.600 0.004 0.000 1.052 815 K CA 1.059 57.373 56.287 0.044 0.000 0.956 815 K CB -1.277 31.256 32.500 0.054 0.000 0.735 815 K HN 0.214 nan 8.250 nan 0.000 0.451 816 L N 1.245 122.448 121.223 -0.035 0.000 2.093 816 L HA -0.149 4.197 4.340 0.009 0.000 0.208 816 L C 2.881 179.705 176.870 -0.076 0.000 1.085 816 L CA 1.117 55.933 54.840 -0.041 0.000 0.755 816 L CB -0.315 41.717 42.059 -0.045 0.000 0.904 816 L HN 0.233 nan 8.230 nan 0.000 0.435 817 Q N -0.586 119.057 119.800 -0.261 0.000 2.050 817 Q HA -0.182 4.163 4.340 0.009 0.000 0.202 817 Q C 2.382 178.326 176.000 -0.093 0.000 0.980 817 Q CA 1.411 56.974 55.803 -0.401 0.000 0.840 817 Q CB -0.597 27.414 28.738 -1.211 0.000 0.898 817 Q HN 0.337 nan 8.270 nan 0.000 0.424 818 V N 0.565 120.462 119.914 -0.028 0.000 2.255 818 V HA -0.258 3.868 4.120 0.009 0.000 0.247 818 V C 2.321 178.494 176.094 0.131 0.000 1.051 818 V CA 2.225 64.589 62.300 0.107 0.000 1.018 818 V CB -1.163 30.733 31.823 0.122 0.000 0.641 818 V HN 0.528 nan 8.190 nan 0.000 0.445 819 G N -1.523 107.343 108.800 0.110 0.000 2.442 819 G HA2 -0.333 3.633 3.960 0.009 0.000 0.219 819 G HA3 -0.333 3.633 3.960 0.009 0.000 0.219 819 G C 1.558 176.570 174.900 0.186 0.000 1.141 819 G CA 1.084 46.256 45.100 0.120 0.000 0.763 819 G HN 0.535 nan 8.290 nan 0.000 0.554 820 F N 1.151 121.133 119.950 0.055 0.000 2.113 820 F HA 0.059 4.591 4.527 0.009 0.000 0.297 820 F C 2.480 178.375 175.800 0.159 0.000 1.103 820 F CA 1.114 59.180 58.000 0.110 0.000 1.248 820 F CB -0.131 38.889 39.000 0.034 0.000 0.999 820 F HN 0.083 nan 8.300 nan 0.000 0.475 821 I N 0.542 121.298 120.570 0.310 0.000 2.151 821 I HA -0.348 3.828 4.170 0.009 0.000 0.243 821 I C 2.061 178.232 176.117 0.090 0.000 1.080 821 I CA 1.652 63.075 61.300 0.205 0.000 1.339 821 I CB -0.606 37.547 38.000 0.255 0.000 1.039 821 I HN 0.180 nan 8.210 nan 0.000 0.409 822 D N 0.457 120.926 120.400 0.114 0.000 2.084 822 D HA -0.220 4.425 4.640 0.009 0.000 0.194 822 D C 1.953 178.302 176.300 0.082 0.000 0.990 822 D CA 1.423 55.480 54.000 0.095 0.000 0.826 822 D CB -0.438 40.430 40.800 0.114 0.000 0.971 822 D HN 0.243 nan 8.370 nan 0.000 0.453 823 F N 0.678 120.593 119.950 -0.057 0.000 2.134 823 F HA -0.150 4.382 4.527 0.009 0.000 0.299 823 F C 2.075 177.818 175.800 -0.095 0.000 1.097 823 F CA 1.072 59.031 58.000 -0.068 0.000 1.264 823 F CB 0.145 39.104 39.000 -0.069 0.000 1.001 823 F HN -0.201 nan 8.300 nan 0.000 0.479 824 V N -2.181 117.610 119.914 -0.204 0.000 3.212 824 V HA -0.075 4.050 4.120 0.009 0.000 0.244 824 V C 1.836 177.832 176.094 -0.164 0.000 1.151 824 V CA 1.067 63.202 62.300 -0.275 0.000 1.119 824 V CB 0.361 31.783 31.823 -0.669 0.000 0.838 824 V HN 0.455 nan 8.190 nan 0.000 0.470 825 C N -0.156 119.063 119.300 -0.136 0.000 2.992 825 C HA 0.021 4.486 4.460 0.009 0.000 0.277 825 C C 2.988 178.016 174.990 0.063 0.000 1.564 825 C CA 1.065 60.069 59.018 -0.023 0.000 1.722 825 C CB -0.670 27.177 27.740 0.178 0.000 1.895 825 C HN 0.606 nan 8.230 nan 0.000 0.701 826 T N 0.983 115.610 114.554 0.121 0.000 2.564 826 T HA -0.389 3.966 4.350 0.009 0.000 0.264 826 T C 1.613 176.324 174.700 0.018 0.000 1.100 826 T CA 2.348 64.515 62.100 0.112 0.000 1.171 826 T CB -0.877 68.030 68.868 0.065 0.000 0.863 826 T HN 0.449 nan 8.240 nan 0.000 0.430 827 Q N 0.946 120.706 119.800 -0.067 0.000 2.105 827 Q HA -0.222 4.124 4.340 0.009 0.000 0.217 827 Q C 2.127 177.999 176.000 -0.213 0.000 1.029 827 Q CA 2.338 58.002 55.803 -0.232 0.000 0.899 827 Q CB -0.940 27.699 28.738 -0.166 0.000 1.000 827 Q HN 0.644 nan 8.270 nan 0.000 0.414 828 L N -1.248 119.995 121.223 0.034 0.000 2.095 828 L HA -0.037 4.309 4.340 0.009 0.000 0.204 828 L C 1.913 178.781 176.870 -0.004 0.000 1.080 828 L CA 1.618 56.546 54.840 0.146 0.000 0.759 828 L CB -0.591 41.453 42.059 -0.024 0.000 0.914 828 L HN 0.391 nan 8.230 nan 0.000 0.439 829 Y N 0.181 120.532 120.300 0.084 0.000 2.373 829 Y HA -0.130 4.425 4.550 0.009 0.000 0.293 829 Y C 2.440 178.374 175.900 0.057 0.000 1.129 829 Y CA 1.147 59.274 58.100 0.046 0.000 1.226 829 Y CB -0.220 38.232 38.460 -0.014 0.000 1.000 829 Y HN 0.310 nan 8.280 nan 0.000 0.549 830 E N 0.507 120.803 120.200 0.160 0.000 2.021 830 E HA -0.302 4.053 4.350 0.009 0.000 0.200 830 E C 2.499 179.174 176.600 0.125 0.000 1.015 830 E CA 1.105 57.574 56.400 0.116 0.000 0.824 830 E CB -0.399 29.287 29.700 -0.024 0.000 0.762 830 E HN 0.464 nan 8.360 nan 0.000 0.454 831 A N 1.556 124.383 122.820 0.012 0.000 1.881 831 A HA -0.262 4.063 4.320 0.009 0.000 0.219 831 A C 2.270 179.966 177.584 0.187 0.000 1.215 831 A CA 1.990 54.043 52.037 0.027 0.000 0.648 831 A CB -1.006 18.157 19.000 0.272 0.000 0.832 831 A HN 0.300 nan 8.150 nan 0.000 0.455 832 L N -0.475 120.913 121.223 0.274 0.000 2.129 832 L HA -0.152 4.194 4.340 0.009 0.000 0.212 832 L C 2.324 179.341 176.870 0.244 0.000 1.087 832 L CA 2.836 57.851 54.840 0.292 0.000 0.757 832 L CB -0.758 41.456 42.059 0.259 0.000 0.896 832 L HN 0.402 nan 8.230 nan 0.000 0.434 833 T N -2.005 112.689 114.554 0.234 0.000 2.896 833 T HA -0.113 4.243 4.350 0.009 0.000 0.263 833 T C 1.618 176.412 174.700 0.156 0.000 1.050 833 T CA 1.312 63.531 62.100 0.198 0.000 1.140 833 T CB -0.358 68.648 68.868 0.231 0.000 0.877 833 T HN 0.455 nan 8.240 nan 0.000 0.457 834 H N 0.601 119.700 119.070 0.047 0.000 2.422 834 H HA -0.018 4.544 4.556 0.009 0.000 0.298 834 H C 2.170 177.510 175.328 0.020 0.000 1.098 834 H CA 1.136 57.189 56.048 0.009 0.000 1.315 834 H CB -0.467 29.270 29.762 -0.042 0.000 1.382 834 H HN 0.164 nan 8.280 nan 0.000 0.523 835 V N -1.277 118.728 119.914 0.150 0.000 2.407 835 V HA -0.050 4.076 4.120 0.009 0.000 0.245 835 V C 0.939 177.100 176.094 0.111 0.000 1.041 835 V CA 1.284 63.651 62.300 0.111 0.000 1.040 835 V CB -0.035 31.849 31.823 0.101 0.000 0.671 835 V HN 0.282 nan 8.190 nan 0.000 0.455 836 S N -0.940 114.838 115.700 0.130 0.000 2.736 836 S HA 0.291 4.767 4.470 0.009 0.000 0.285 836 S C 0.564 175.222 174.600 0.096 0.000 1.163 836 S CA -0.630 57.635 58.200 0.109 0.000 1.025 836 S CB 1.461 64.745 63.200 0.140 0.000 1.030 836 S HN 0.259 nan 8.310 nan 0.000 0.486 837 E N 3.031 123.264 120.200 0.056 0.000 2.110 837 E HA -0.124 4.231 4.350 0.009 0.000 0.193 837 E C 0.559 177.209 176.600 0.083 0.000 0.988 837 E CA 1.490 57.914 56.400 0.040 0.000 0.804 837 E CB -0.116 29.574 29.700 -0.016 0.000 0.745 837 E HN 0.782 nan 8.360 nan 0.000 0.458 838 D N -0.784 119.669 120.400 0.088 0.000 2.403 838 D HA -0.096 4.550 4.640 0.009 0.000 0.227 838 D C 1.045 177.412 176.300 0.113 0.000 0.995 838 D CA 0.378 54.450 54.000 0.119 0.000 0.928 838 D CB -0.215 40.662 40.800 0.128 0.000 0.887 838 D HN 0.135 nan 8.370 nan 0.000 0.529 839 C N -0.147 119.194 119.300 0.067 0.000 2.791 839 C HA 0.171 4.636 4.460 0.009 0.000 0.270 839 C C 1.963 176.843 174.990 -0.182 0.000 1.257 839 C CA -0.902 58.062 59.018 -0.090 0.000 1.699 839 C CB -1.580 26.192 27.740 0.054 0.000 1.904 839 C HN 0.365 nan 8.230 nan 0.000 0.603 840 F N 3.823 123.671 119.950 -0.171 0.000 2.202 840 F HA -0.068 4.464 4.527 0.009 0.000 0.301 840 F C -0.805 174.863 175.800 -0.221 0.000 1.082 840 F CA 1.466 59.380 58.000 -0.143 0.000 1.313 840 F CB -1.430 37.520 39.000 -0.083 0.000 1.024 840 F HN 0.158 nan 8.300 nan 0.000 0.495 841 P HA -0.220 nan 4.420 nan 0.000 0.216 841 P C 2.154 179.067 177.300 -0.645 0.000 1.150 841 P CA 1.701 64.472 63.100 -0.548 0.000 0.843 841 P CB -0.166 31.292 31.700 -0.403 0.000 0.787 842 L N -1.635 119.153 121.223 -0.725 0.000 2.012 842 L HA -0.200 4.146 4.340 0.009 0.000 0.210 842 L C 2.371 178.866 176.870 -0.624 0.000 1.073 842 L CA 1.268 55.720 54.840 -0.647 0.000 0.748 842 L CB -1.054 40.650 42.059 -0.592 0.000 0.891 842 L HN 0.023 nan 8.230 nan 0.000 0.431 843 L N -0.038 120.876 121.223 -0.515 0.000 2.083 843 L HA -0.229 4.117 4.340 0.009 0.000 0.209 843 L C 2.040 178.632 176.870 -0.464 0.000 1.083 843 L CA 1.832 56.459 54.840 -0.354 0.000 0.752 843 L CB -0.686 41.272 42.059 -0.169 0.000 0.899 843 L HN 0.203 nan 8.230 nan 0.000 0.433 844 D N -0.796 119.092 120.400 -0.853 0.000 2.078 844 D HA -0.139 4.507 4.640 0.009 0.000 0.193 844 D C 2.148 178.264 176.300 -0.307 0.000 0.990 844 D CA 1.527 55.146 54.000 -0.635 0.000 0.827 844 D CB -0.531 39.785 40.800 -0.806 0.000 0.975 844 D HN 0.382 nan 8.370 nan 0.000 0.451 845 G N 0.051 108.671 108.800 -0.299 0.000 2.450 845 G HA2 -0.301 3.665 3.960 0.009 0.000 0.220 845 G HA3 -0.301 3.665 3.960 0.009 0.000 0.220 845 G C 2.038 176.872 174.900 -0.111 0.000 1.130 845 G CA 1.200 46.202 45.100 -0.163 0.000 0.760 845 G HN 0.478 nan 8.290 nan 0.000 0.557 846 C N 1.537 120.733 119.300 -0.173 0.000 2.455 846 C HA -0.036 4.429 4.460 0.009 0.000 0.281 846 C C 3.223 178.230 174.990 0.030 0.000 1.237 846 C CA 1.638 60.616 59.018 -0.067 0.000 1.726 846 C CB -0.905 26.774 27.740 -0.101 0.000 2.068 846 C HN 0.649 nan 8.230 nan 0.000 0.466 847 R N 0.759 121.259 120.500 0.001 0.000 2.159 847 R HA -0.103 4.243 4.340 0.009 0.000 0.237 847 R C 2.182 178.496 176.300 0.023 0.000 1.131 847 R CA 1.454 57.574 56.100 0.033 0.000 0.982 847 R CB -0.556 29.757 30.300 0.021 0.000 0.868 847 R HN 0.539 nan 8.270 nan 0.000 0.453 848 K N 0.544 120.941 120.400 -0.005 0.000 2.097 848 K HA -0.032 4.293 4.320 0.009 0.000 0.205 848 K C 1.492 178.087 176.600 -0.008 0.000 1.050 848 K CA 1.298 57.574 56.287 -0.018 0.000 0.938 848 K CB -0.013 32.470 32.500 -0.029 0.000 0.718 848 K HN 0.233 nan 8.250 nan 0.000 0.442 849 N N 0.632 119.379 118.700 0.078 0.000 2.216 849 N HA -0.124 4.621 4.740 0.009 0.000 0.183 849 N C 1.671 177.305 175.510 0.207 0.000 1.017 849 N CA 0.653 53.808 53.050 0.175 0.000 0.861 849 N CB -0.172 38.519 38.487 0.340 0.000 0.986 849 N HN 0.160 nan 8.380 nan 0.000 0.428 850 R N 1.163 121.800 120.500 0.229 0.000 2.091 850 R HA -0.186 4.159 4.340 0.009 0.000 0.238 850 R C 1.912 178.300 176.300 0.148 0.000 1.136 850 R CA 1.492 57.745 56.100 0.254 0.000 0.959 850 R CB -0.087 30.319 30.300 0.176 0.000 0.856 850 R HN 0.120 nan 8.270 nan 0.000 0.437 851 Q N 1.120 120.944 119.800 0.039 0.000 2.045 851 Q HA -0.188 4.157 4.340 0.009 0.000 0.206 851 Q C 1.733 177.655 176.000 -0.131 0.000 0.991 851 Q CA 2.324 58.103 55.803 -0.040 0.000 0.851 851 Q CB -0.062 28.631 28.738 -0.075 0.000 0.911 851 Q HN 0.334 nan 8.270 nan 0.000 0.418 852 K N -1.479 118.732 120.400 -0.315 0.000 2.155 852 K HA -0.123 4.202 4.320 0.009 0.000 0.203 852 K C 2.129 178.430 176.600 -0.498 0.000 1.052 852 K CA 1.175 57.059 56.287 -0.672 0.000 0.948 852 K CB -0.330 31.257 32.500 -1.523 0.000 0.728 852 K HN 0.328 nan 8.250 nan 0.000 0.448 853 W N 1.978 123.203 121.300 -0.126 0.000 2.358 853 W HA -0.194 4.472 4.660 0.009 0.000 0.303 853 W C 2.682 179.212 176.519 0.018 0.000 1.208 853 W CA 0.650 58.028 57.345 0.055 0.000 1.274 853 W CB -0.157 29.391 29.460 0.146 0.000 1.138 853 W HN 0.144 nan 8.180 nan 0.000 0.515 854 Q N 1.088 121.028 119.800 0.233 0.000 2.061 854 Q HA -0.199 4.147 4.340 0.009 0.000 0.204 854 Q C 2.167 178.215 176.000 0.079 0.000 0.984 854 Q CA 2.668 58.554 55.803 0.139 0.000 0.846 854 Q CB -1.004 27.788 28.738 0.090 0.000 0.902 854 Q HN 0.169 nan 8.270 nan 0.000 0.421 855 A N 0.494 123.319 122.820 0.009 0.000 1.869 855 A HA -0.228 4.098 4.320 0.009 0.000 0.218 855 A C 2.251 179.842 177.584 0.012 0.000 1.203 855 A CA 1.825 53.847 52.037 -0.026 0.000 0.638 855 A CB -1.152 17.782 19.000 -0.109 0.000 0.831 855 A HN 0.493 nan 8.150 nan 0.000 0.450 856 L N -0.971 120.270 121.223 0.030 0.000 2.043 856 L HA -0.262 4.083 4.340 0.009 0.000 0.212 856 L C 3.082 180.036 176.870 0.141 0.000 1.075 856 L CA 1.193 56.093 54.840 0.100 0.000 0.752 856 L CB -0.534 41.640 42.059 0.192 0.000 0.891 856 L HN 0.498 nan 8.230 nan 0.000 0.432 857 A N -0.350 122.572 122.820 0.170 0.000 2.024 857 A HA -0.210 4.116 4.320 0.009 0.000 0.220 857 A C 1.774 179.413 177.584 0.092 0.000 1.164 857 A CA 1.518 53.640 52.037 0.143 0.000 0.643 857 A CB -0.389 18.695 19.000 0.139 0.000 0.806 857 A HN 0.528 nan 8.150 nan 0.000 0.451 858 E N -0.394 119.849 120.200 0.072 0.000 2.403 858 E HA 0.248 4.603 4.350 0.009 0.000 0.188 858 E C -0.139 176.486 176.600 0.042 0.000 1.056 858 E CA -0.371 56.058 56.400 0.048 0.000 0.892 858 E CB -0.029 29.691 29.700 0.034 0.000 1.049 858 E HN 0.602 nan 8.360 nan 0.000 0.465 859 Q N 0.000 119.833 119.800 0.055 0.000 2.315 859 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 859 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 859 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 859 Q HN 0.000 nan 8.270 nan 0.000 0.481