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 3jwq_1_A DATA FIRST_RESID 536 DATA SEQUENCE ETRELQSLAA AVVPSAQTLK ITDFSFSDFE LSDLETALCT IRMFTDLNLV DATA SEQUENCE QNFQMKHEVL CRWILSVKKN YRKNVAYHNW RHAFNTAQCM FAALKAGKIQ DATA SEQUENCE NKLTDLEILA LLIAALSHDL DHRGVNNSYI QRSEHPLAQL YCHSIMEHHH DATA SEQUENCE FDQCLMILNS PGNQILSGLS IEEYKTTLKI IKQAILATDL ALYIKRRGEF DATA SEQUENCE FELIRKNQFN LEDPHQKELF LAMLMTACDL SAITKPWPIQ QRIAELVATE DATA SEQUENCE FWEQGDLERT VLQQQPIPMM DRNKRDELPK LQVGFIDFVC TQLYEALTHV DATA SEQUENCE SEDCFPLLDG CRKNRQKWQA LAEQ 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 536 E HA 0.000 nan 4.350 nan 0.000 0.291 536 E C 0.000 176.570 176.600 -0.050 0.000 1.382 536 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 536 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 537 T N 3.132 117.663 114.554 -0.039 0.000 2.929 537 T HA -0.144 4.208 4.350 0.003 0.000 0.271 537 T C 1.765 176.447 174.700 -0.031 0.000 1.085 537 T CA 1.786 63.866 62.100 -0.033 0.000 1.125 537 T CB -0.334 68.519 68.868 -0.025 0.000 0.874 537 T HN 0.262 nan 8.240 nan 0.000 0.494 538 R N 1.541 122.022 120.500 -0.032 0.000 2.075 538 R HA 0.116 4.458 4.340 0.003 0.000 0.226 538 R C 2.240 178.519 176.300 -0.036 0.000 1.114 538 R CA 1.225 57.307 56.100 -0.030 0.000 0.972 538 R CB -0.374 29.910 30.300 -0.027 0.000 0.869 538 R HN 0.351 nan 8.270 nan 0.000 0.437 539 E N 0.869 121.041 120.200 -0.048 0.000 2.077 539 E HA -0.183 4.169 4.350 0.003 0.000 0.193 539 E C 1.917 178.482 176.600 -0.060 0.000 0.989 539 E CA 0.948 57.312 56.400 -0.060 0.000 0.800 539 E CB 0.026 29.678 29.700 -0.080 0.000 0.746 539 E HN 0.285 nan 8.360 nan 0.000 0.452 540 L N 1.219 122.407 121.223 -0.058 0.000 2.046 540 L HA -0.208 4.133 4.340 0.003 0.000 0.208 540 L C 2.150 179.000 176.870 -0.033 0.000 1.077 540 L CA 1.857 56.665 54.840 -0.053 0.000 0.747 540 L CB -0.430 41.599 42.059 -0.050 0.000 0.896 540 L HN 0.111 nan 8.230 nan 0.000 0.432 541 Q N -1.254 118.532 119.800 -0.023 0.000 2.167 541 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 541 Q C 2.298 178.295 176.000 -0.005 0.000 0.970 541 Q CA 1.614 57.411 55.803 -0.009 0.000 0.855 541 Q CB -0.044 28.689 28.738 -0.008 0.000 0.911 541 Q HN 0.527 nan 8.270 nan 0.000 0.438 542 S N 0.498 116.190 115.700 -0.015 0.000 2.359 542 S HA -0.166 4.306 4.470 0.003 0.000 0.224 542 S C 1.684 176.282 174.600 -0.004 0.000 1.035 542 S CA 1.170 59.362 58.200 -0.013 0.000 1.018 542 S CB -0.238 62.947 63.200 -0.025 0.000 0.876 542 S HN 0.287 nan 8.310 nan 0.000 0.448 543 L N 1.383 122.597 121.223 -0.015 0.000 2.095 543 L HA 0.205 4.547 4.340 0.003 0.000 0.204 543 L C 2.262 179.149 176.870 0.030 0.000 1.080 543 L CA 1.740 56.573 54.840 -0.012 0.000 0.759 543 L CB -0.957 41.071 42.059 -0.052 0.000 0.914 543 L HN 0.227 nan 8.230 nan 0.000 0.439 544 A N -0.715 122.124 122.820 0.032 0.000 2.015 544 A HA 0.053 4.375 4.320 0.003 0.000 0.219 544 A C 2.314 180.001 177.584 0.172 0.000 1.163 544 A CA 1.388 53.499 52.037 0.124 0.000 0.646 544 A CB -0.830 18.222 19.000 0.087 0.000 0.806 544 A HN 0.523 nan 8.150 nan 0.000 0.448 545 A N -0.418 122.451 122.820 0.083 0.000 2.030 545 A HA 0.578 4.900 4.320 0.003 0.000 0.215 545 A C 1.490 179.101 177.584 0.045 0.000 1.164 545 A CA 0.759 52.827 52.037 0.051 0.000 0.697 545 A CB -0.744 18.272 19.000 0.026 0.000 0.827 545 A HN 0.939 nan 8.150 nan 0.000 0.457 546 A N -0.106 122.747 122.820 0.054 0.000 2.466 546 A HA 0.456 4.778 4.320 0.003 0.000 0.238 546 A C 0.274 177.886 177.584 0.046 0.000 1.074 546 A CA -0.139 51.923 52.037 0.041 0.000 0.774 546 A CB -0.003 19.019 19.000 0.035 0.000 1.015 546 A HN 0.423 nan 8.150 nan 0.000 0.498 547 V N 2.426 122.357 119.914 0.028 0.000 2.555 547 V HA 0.177 4.299 4.120 0.003 0.000 0.286 547 V C 0.220 176.336 176.094 0.038 0.000 1.044 547 V CA -0.270 62.044 62.300 0.024 0.000 1.026 547 V CB 1.180 33.012 31.823 0.015 0.000 0.981 547 V HN 0.550 nan 8.190 nan 0.000 0.480 548 V N 7.652 127.593 119.914 0.045 0.000 2.368 548 V HA 0.245 4.367 4.120 0.003 0.000 0.266 548 V C -1.788 174.330 176.094 0.040 0.000 1.045 548 V CA -1.448 60.884 62.300 0.054 0.000 0.899 548 V CB 0.507 32.377 31.823 0.078 0.000 1.006 548 V HN 0.803 nan 8.190 nan 0.000 0.470 549 P HA 0.164 nan 4.420 nan 0.000 0.271 549 P C 0.221 177.540 177.300 0.033 0.000 1.233 549 P CA -0.129 62.992 63.100 0.033 0.000 0.789 549 P CB 0.355 32.076 31.700 0.036 0.000 0.951 550 S N -0.051 115.669 115.700 0.034 0.000 2.608 550 S HA 0.345 4.817 4.470 0.003 0.000 0.261 550 S C 1.341 175.962 174.600 0.035 0.000 1.314 550 S CA -0.026 58.196 58.200 0.037 0.000 0.992 550 S CB 0.456 63.679 63.200 0.038 0.000 0.935 550 S HN 0.495 nan 8.310 nan 0.000 0.564 551 A N 0.369 123.218 122.820 0.048 0.000 1.933 551 A HA -0.127 4.195 4.320 0.003 0.000 0.218 551 A C 2.306 179.926 177.584 0.060 0.000 1.175 551 A CA 1.685 53.754 52.037 0.055 0.000 0.628 551 A CB -1.121 17.971 19.000 0.154 0.000 0.814 551 A HN 0.941 nan 8.150 nan 0.000 0.444 552 Q N -0.752 119.084 119.800 0.060 0.000 2.079 552 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 552 Q C 2.009 178.041 176.000 0.055 0.000 0.974 552 Q CA 1.981 57.817 55.803 0.054 0.000 0.840 552 Q CB -0.223 28.542 28.738 0.045 0.000 0.898 552 Q HN 0.650 nan 8.270 nan 0.000 0.430 553 T N 1.221 115.805 114.554 0.050 0.000 2.788 553 T HA -0.109 4.243 4.350 0.003 0.000 0.268 553 T C 1.610 176.352 174.700 0.070 0.000 1.044 553 T CA 0.969 63.100 62.100 0.053 0.000 1.139 553 T CB -0.073 68.821 68.868 0.044 0.000 0.867 553 T HN 0.252 nan 8.240 nan 0.000 0.454 554 L N 0.124 121.388 121.223 0.069 0.000 2.591 554 L HA 0.210 4.552 4.340 0.003 0.000 0.228 554 L C 0.896 177.855 176.870 0.148 0.000 1.133 554 L CA 0.294 55.193 54.840 0.099 0.000 0.880 554 L CB -0.283 41.807 42.059 0.053 0.000 1.033 554 L HN 0.227 nan 8.230 nan 0.000 0.450 555 K N -0.555 119.915 120.400 0.118 0.000 3.341 555 K HA -0.224 4.098 4.320 0.003 0.000 0.305 555 K C 1.016 177.677 176.600 0.101 0.000 1.270 555 K CA 1.111 57.494 56.287 0.160 0.000 0.897 555 K CB -1.956 30.704 32.500 0.267 0.000 1.264 555 K HN 0.536 nan 8.250 nan 0.000 0.468 556 I N -2.893 117.627 120.570 -0.083 0.000 3.564 556 I HA -0.031 4.141 4.170 0.003 0.000 0.294 556 I C 1.132 177.230 176.117 -0.032 0.000 1.289 556 I CA 0.784 61.886 61.300 -0.330 0.000 1.325 556 I CB -0.037 37.641 38.000 -0.537 0.000 1.039 556 I HN -0.016 nan 8.210 nan 0.000 0.474 557 T N -0.399 114.178 114.554 0.039 0.000 3.081 557 T HA 0.121 4.473 4.350 0.003 0.000 0.250 557 T C 0.195 174.788 174.700 -0.180 0.000 1.100 557 T CA -0.054 62.015 62.100 -0.051 0.000 1.038 557 T CB -0.394 68.453 68.868 -0.035 0.000 0.962 557 T HN 0.304 nan 8.240 nan 0.000 0.516 558 D N 0.911 121.271 120.400 -0.067 0.000 2.308 558 D HA 0.287 4.929 4.640 0.003 0.000 0.251 558 D C 0.378 176.657 176.300 -0.035 0.000 1.127 558 D CA -0.572 53.416 54.000 -0.019 0.000 0.876 558 D CB 0.725 41.586 40.800 0.102 0.000 1.176 558 D HN 0.135 nan 8.370 nan 0.000 0.446 559 F N 0.351 120.328 119.950 0.046 0.000 2.502 559 F HA -0.097 4.432 4.527 0.002 0.000 0.298 559 F C 2.300 178.119 175.800 0.031 0.000 1.111 559 F CA 0.500 58.511 58.000 0.018 0.000 1.445 559 F CB 0.278 39.261 39.000 -0.029 0.000 1.081 559 F HN 0.216 nan 8.300 nan 0.000 0.558 560 S N -0.383 115.443 115.700 0.209 0.000 2.593 560 S HA -0.001 4.471 4.470 0.003 0.000 0.217 560 S C 0.413 175.090 174.600 0.130 0.000 0.966 560 S CA -0.348 57.932 58.200 0.134 0.000 0.914 560 S CB -0.654 62.604 63.200 0.096 0.000 0.776 560 S HN 0.231 nan 8.310 nan 0.000 0.523 561 F N 2.981 122.943 119.950 0.021 0.000 2.635 561 F HA 0.132 4.661 4.527 0.003 0.000 0.379 561 F C 0.483 176.293 175.800 0.017 0.000 1.094 561 F CA 0.201 58.206 58.000 0.009 0.000 1.300 561 F CB 0.388 39.372 39.000 -0.028 0.000 1.035 561 F HN -0.073 nan 8.300 nan 0.000 0.581 562 S N 4.466 119.632 115.700 -0.889 0.000 2.502 562 S HA 0.233 4.705 4.470 0.003 0.000 0.304 562 S C 0.482 174.501 174.600 -0.968 0.000 1.097 562 S CA -0.356 57.441 58.200 -0.672 0.000 1.045 562 S CB 0.874 63.912 63.200 -0.269 0.000 1.019 562 S HN 0.809 nan 8.310 nan 0.000 0.481 563 D N 3.980 124.115 120.400 -0.442 0.000 2.346 563 D HA -0.102 4.539 4.640 0.003 0.000 0.206 563 D C 1.520 177.825 176.300 0.008 0.000 1.001 563 D CA 0.130 54.081 54.000 -0.082 0.000 0.871 563 D CB -0.256 40.693 40.800 0.247 0.000 0.943 563 D HN 0.614 nan 8.370 nan 0.000 0.518 564 F N 2.796 122.665 119.950 -0.135 0.000 2.184 564 F HA -0.230 4.299 4.527 0.003 0.000 0.301 564 F C 1.845 177.610 175.800 -0.058 0.000 1.076 564 F CA 1.759 59.710 58.000 -0.082 0.000 1.295 564 F CB 0.253 39.199 39.000 -0.090 0.000 1.026 564 F HN -0.057 nan 8.300 nan 0.000 0.494 565 E N 0.636 120.714 120.200 -0.203 0.000 2.496 565 E HA 0.146 4.497 4.350 0.003 0.000 0.200 565 E C -0.274 176.234 176.600 -0.153 0.000 1.016 565 E CA -0.001 56.232 56.400 -0.278 0.000 0.962 565 E CB -0.572 29.023 29.700 -0.174 0.000 1.071 565 E HN 0.360 nan 8.360 nan 0.000 0.457 566 L N 2.089 123.250 121.223 -0.104 0.000 2.325 566 L HA 0.295 4.637 4.340 0.003 0.000 0.279 566 L C 0.798 177.626 176.870 -0.070 0.000 1.054 566 L CA -0.867 53.945 54.840 -0.047 0.000 0.804 566 L CB 1.545 43.620 42.059 0.026 0.000 1.200 566 L HN 0.054 nan 8.230 nan 0.000 0.436 567 S N 0.099 115.763 115.700 -0.059 0.000 2.600 567 S HA 0.045 4.516 4.470 0.003 0.000 0.265 567 S C 0.587 175.156 174.600 -0.052 0.000 1.325 567 S CA -0.600 57.564 58.200 -0.059 0.000 1.002 567 S CB 1.253 64.421 63.200 -0.053 0.000 0.921 567 S HN 0.607 nan 8.310 nan 0.000 0.554 568 D N 0.421 120.793 120.400 -0.047 0.000 2.133 568 D HA -0.126 4.516 4.640 0.003 0.000 0.192 568 D C 1.812 178.062 176.300 -0.084 0.000 1.001 568 D CA 1.162 55.131 54.000 -0.052 0.000 0.844 568 D CB -0.301 40.449 40.800 -0.083 0.000 0.944 568 D HN 0.481 nan 8.370 nan 0.000 0.447 569 L N 0.861 122.037 121.223 -0.080 0.000 2.013 569 L HA -0.236 4.106 4.340 0.003 0.000 0.212 569 L C 2.054 178.891 176.870 -0.055 0.000 1.073 569 L CA 1.782 56.579 54.840 -0.071 0.000 0.753 569 L CB -0.427 41.600 42.059 -0.054 0.000 0.890 569 L HN 0.160 nan 8.230 nan 0.000 0.432 570 E N -0.907 119.265 120.200 -0.045 0.000 2.118 570 E HA -0.232 4.120 4.350 0.003 0.000 0.195 570 E C 1.915 178.477 176.600 -0.063 0.000 0.992 570 E CA 1.896 58.280 56.400 -0.028 0.000 0.804 570 E CB -0.068 29.629 29.700 -0.005 0.000 0.741 570 E HN 0.686 nan 8.360 nan 0.000 0.458 571 T N -0.874 113.582 114.554 -0.162 0.000 2.777 571 T HA -0.055 4.297 4.350 0.003 0.000 0.266 571 T C 2.114 176.690 174.700 -0.207 0.000 1.040 571 T CA 1.013 62.830 62.100 -0.471 0.000 1.141 571 T CB -0.230 68.258 68.868 -0.633 0.000 0.868 571 T HN 0.152 nan 8.240 nan 0.000 0.444 572 A N 1.830 124.616 122.820 -0.056 0.000 1.902 572 A HA 0.138 4.459 4.320 0.003 0.000 0.217 572 A C 2.488 180.092 177.584 0.034 0.000 1.181 572 A CA 1.421 53.459 52.037 0.001 0.000 0.623 572 A CB -0.992 17.956 19.000 -0.086 0.000 0.818 572 A HN 0.549 nan 8.150 nan 0.000 0.443 573 L N -0.757 120.473 121.223 0.011 0.000 2.042 573 L HA -0.291 4.051 4.340 0.003 0.000 0.210 573 L C 2.774 179.681 176.870 0.062 0.000 1.076 573 L CA 1.497 56.360 54.840 0.039 0.000 0.749 573 L CB -0.813 41.264 42.059 0.030 0.000 0.893 573 L HN 0.505 nan 8.230 nan 0.000 0.432 574 C N -0.640 118.701 119.300 0.068 0.000 2.413 574 C HA -0.173 4.289 4.460 0.003 0.000 0.276 574 C C 2.945 178.000 174.990 0.107 0.000 1.236 574 C CA 1.476 60.550 59.018 0.093 0.000 1.735 574 C CB -0.978 26.906 27.740 0.240 0.000 2.031 574 C HN 0.557 nan 8.230 nan 0.000 0.474 575 T N 1.646 116.342 114.554 0.237 0.000 2.652 575 T HA -0.155 4.196 4.350 0.003 0.000 0.267 575 T C 1.613 176.507 174.700 0.323 0.000 1.039 575 T CA 1.683 63.978 62.100 0.326 0.000 1.153 575 T CB -0.382 68.753 68.868 0.445 0.000 0.863 575 T HN 0.492 nan 8.240 nan 0.000 0.428 576 I N 0.988 121.691 120.570 0.222 0.000 2.151 576 I HA -0.254 3.918 4.170 0.003 0.000 0.243 576 I C 2.811 179.037 176.117 0.182 0.000 1.080 576 I CA 1.377 62.790 61.300 0.189 0.000 1.339 576 I CB -0.381 37.688 38.000 0.115 0.000 1.039 576 I HN 0.094 nan 8.210 nan 0.000 0.409 577 R N 1.330 121.883 120.500 0.088 0.000 2.091 577 R HA -0.148 4.194 4.340 0.003 0.000 0.238 577 R C 2.148 178.408 176.300 -0.066 0.000 1.136 577 R CA 1.833 57.941 56.100 0.012 0.000 0.959 577 R CB -0.562 29.708 30.300 -0.051 0.000 0.856 577 R HN 0.274 nan 8.270 nan 0.000 0.437 578 M N -0.935 118.546 119.600 -0.197 0.000 2.080 578 M HA -0.148 4.334 4.480 0.003 0.000 0.260 578 M C 1.868 178.149 176.300 -0.033 0.000 1.068 578 M CA 1.833 56.892 55.300 -0.402 0.000 1.109 578 M CB -0.341 32.007 32.600 -0.420 0.000 1.342 578 M HN 0.105 nan 8.290 nan 0.000 0.405 579 F N -0.034 119.939 119.950 0.039 0.000 2.234 579 F HA -0.177 4.351 4.527 0.002 0.000 0.299 579 F C 2.533 178.394 175.800 0.101 0.000 1.087 579 F CA 1.472 59.526 58.000 0.091 0.000 1.340 579 F CB -0.626 38.424 39.000 0.083 0.000 1.031 579 F HN 0.130 nan 8.300 nan 0.000 0.500 580 T N -1.127 113.586 114.554 0.263 0.000 2.732 580 T HA -0.162 4.190 4.350 0.003 0.000 0.261 580 T C 1.294 176.089 174.700 0.158 0.000 1.040 580 T CA 1.617 63.829 62.100 0.186 0.000 1.145 580 T CB -0.358 68.597 68.868 0.145 0.000 0.866 580 T HN 0.050 nan 8.240 nan 0.000 0.427 581 D N 0.713 121.219 120.400 0.176 0.000 2.348 581 D HA 0.087 4.729 4.640 0.003 0.000 0.216 581 D C 1.325 177.745 176.300 0.199 0.000 0.970 581 D CA 0.319 54.441 54.000 0.202 0.000 0.889 581 D CB -0.183 40.796 40.800 0.299 0.000 0.912 581 D HN 0.293 nan 8.370 nan 0.000 0.524 582 L N 0.292 121.640 121.223 0.208 0.000 2.629 582 L HA 0.111 4.453 4.340 0.003 0.000 0.230 582 L C 0.184 177.112 176.870 0.097 0.000 1.151 582 L CA -0.086 54.831 54.840 0.127 0.000 0.924 582 L CB -0.160 41.968 42.059 0.115 0.000 1.137 582 L HN -0.026 nan 8.230 nan 0.000 0.457 583 N N -0.278 118.481 118.700 0.099 0.000 2.714 583 N HA -0.229 4.513 4.740 0.003 0.000 0.250 583 N C 0.844 176.402 175.510 0.079 0.000 1.117 583 N CA 0.843 53.932 53.050 0.065 0.000 0.719 583 N CB -1.438 37.057 38.487 0.014 0.000 1.081 583 N HN 0.386 nan 8.380 nan 0.000 0.557 584 L N -0.881 120.453 121.223 0.184 0.000 2.270 584 L HA 0.010 4.352 4.340 0.003 0.000 0.210 584 L C 2.134 179.199 176.870 0.324 0.000 1.104 584 L CA 0.617 55.657 54.840 0.333 0.000 0.804 584 L CB -0.042 42.261 42.059 0.408 0.000 0.937 584 L HN 0.024 nan 8.230 nan 0.000 0.450 585 V N -0.233 119.821 119.914 0.234 0.000 2.379 585 V HA -0.262 3.860 4.120 0.003 0.000 0.245 585 V C 2.422 178.574 176.094 0.096 0.000 1.044 585 V CA 1.781 64.181 62.300 0.167 0.000 1.036 585 V CB -0.421 31.489 31.823 0.145 0.000 0.664 585 V HN 0.417 nan 8.190 nan 0.000 0.453 586 Q N 1.011 120.840 119.800 0.049 0.000 2.049 586 Q HA -0.145 4.197 4.340 0.003 0.000 0.198 586 Q C 1.937 177.882 176.000 -0.091 0.000 0.971 586 Q CA 1.986 57.783 55.803 -0.010 0.000 0.833 586 Q CB -0.376 28.353 28.738 -0.015 0.000 0.896 586 Q HN 0.577 nan 8.270 nan 0.000 0.434 587 N N -0.918 117.650 118.700 -0.220 0.000 2.453 587 N HA -0.044 4.698 4.740 0.003 0.000 0.183 587 N C -0.220 174.842 175.510 -0.747 0.000 1.041 587 N CA 0.735 53.450 53.050 -0.559 0.000 0.900 587 N CB 0.152 38.108 38.487 -0.886 0.000 0.961 587 N HN 0.266 nan 8.380 nan 0.000 0.443 588 F N -0.526 119.447 119.950 0.039 0.000 2.772 588 F HA 0.272 4.800 4.527 0.002 0.000 0.316 588 F C 0.229 176.040 175.800 0.019 0.000 1.114 588 F CA -0.513 57.506 58.000 0.031 0.000 1.191 588 F CB 0.080 39.102 39.000 0.036 0.000 1.065 588 F HN -0.292 nan 8.300 nan 0.000 0.534 589 Q N 0.270 120.143 119.800 0.122 0.000 2.475 589 Q HA -0.214 4.127 4.340 0.003 0.000 0.280 589 Q C -0.151 175.894 176.000 0.074 0.000 1.234 589 Q CA 0.689 56.539 55.803 0.079 0.000 0.873 589 Q CB -1.733 27.044 28.738 0.065 0.000 1.256 589 Q HN 0.473 nan 8.270 nan 0.000 0.475 590 M N 1.133 120.783 119.600 0.083 0.000 2.227 590 M HA 0.058 4.540 4.480 0.003 0.000 0.349 590 M C 0.481 176.804 176.300 0.037 0.000 1.443 590 M CA 0.295 55.617 55.300 0.037 0.000 1.110 590 M CB 0.516 33.122 32.600 0.010 0.000 1.773 590 M HN -0.130 nan 8.290 nan 0.000 0.463 591 K N 1.898 122.312 120.400 0.024 0.000 2.382 591 K HA -0.048 4.274 4.320 0.003 0.000 0.275 591 K C 0.667 177.299 176.600 0.054 0.000 1.009 591 K CA 0.014 56.327 56.287 0.043 0.000 0.970 591 K CB 0.466 32.983 32.500 0.029 0.000 0.934 591 K HN 0.605 nan 8.250 nan 0.000 0.479 592 H N 2.488 121.554 119.070 -0.007 0.000 2.289 592 H HA -0.175 4.383 4.556 0.003 0.000 0.296 592 H C 1.384 176.706 175.328 -0.010 0.000 1.091 592 H CA 2.364 58.408 56.048 -0.008 0.000 1.274 592 H CB 0.329 30.091 29.762 -0.000 0.000 1.364 592 H HN 0.731 nan 8.280 nan 0.000 0.490 593 E N -0.706 119.507 120.200 0.022 0.000 2.118 593 E HA -0.132 4.220 4.350 0.003 0.000 0.195 593 E C 2.404 178.971 176.600 -0.055 0.000 0.992 593 E CA 1.322 57.705 56.400 -0.029 0.000 0.804 593 E CB -0.124 29.588 29.700 0.018 0.000 0.741 593 E HN 0.299 nan 8.360 nan 0.000 0.458 594 V N 0.370 120.261 119.914 -0.037 0.000 2.307 594 V HA -0.207 3.914 4.120 0.003 0.000 0.245 594 V C 2.198 178.268 176.094 -0.041 0.000 1.045 594 V CA 1.441 63.724 62.300 -0.029 0.000 1.024 594 V CB -0.439 31.369 31.823 -0.024 0.000 0.651 594 V HN 0.281 nan 8.190 nan 0.000 0.449 595 L N -0.039 121.120 121.223 -0.108 0.000 2.042 595 L HA -0.187 4.154 4.340 0.003 0.000 0.210 595 L C 2.398 179.227 176.870 -0.068 0.000 1.076 595 L CA 2.124 56.875 54.840 -0.148 0.000 0.749 595 L CB -0.852 41.053 42.059 -0.255 0.000 0.893 595 L HN 0.368 nan 8.230 nan 0.000 0.432 596 C N -0.636 118.571 119.300 -0.155 0.000 2.436 596 C HA -0.160 4.302 4.460 0.003 0.000 0.277 596 C C 2.863 177.811 174.990 -0.071 0.000 1.241 596 C CA 1.118 60.052 59.018 -0.140 0.000 1.721 596 C CB -1.044 26.569 27.740 -0.211 0.000 2.043 596 C HN 0.567 nan 8.230 nan 0.000 0.472 597 R N -0.894 119.579 120.500 -0.045 0.000 2.105 597 R HA -0.222 4.120 4.340 0.003 0.000 0.239 597 R C 2.126 178.432 176.300 0.010 0.000 1.135 597 R CA 2.156 58.240 56.100 -0.026 0.000 0.967 597 R CB -0.382 29.912 30.300 -0.011 0.000 0.861 597 R HN 0.769 nan 8.270 nan 0.000 0.442 598 W N 0.940 122.168 121.300 -0.120 0.000 2.378 598 W HA -0.115 4.547 4.660 0.003 0.000 0.313 598 W C 1.660 178.123 176.519 -0.093 0.000 1.197 598 W CA 1.353 58.638 57.345 -0.100 0.000 1.304 598 W CB -0.394 28.998 29.460 -0.112 0.000 1.148 598 W HN -0.023 nan 8.180 nan 0.000 0.494 599 I N 0.682 121.267 120.570 0.025 0.000 2.151 599 I HA -0.393 3.778 4.170 0.003 0.000 0.243 599 I C 2.429 178.322 176.117 -0.374 0.000 1.080 599 I CA 1.705 62.892 61.300 -0.187 0.000 1.339 599 I CB -0.851 37.161 38.000 0.021 0.000 1.039 599 I HN 0.051 nan 8.210 nan 0.000 0.409 600 L N -0.439 120.617 121.223 -0.278 0.000 2.201 600 L HA -0.168 4.174 4.340 0.003 0.000 0.212 600 L C 2.624 179.304 176.870 -0.317 0.000 1.105 600 L CA 0.847 55.498 54.840 -0.314 0.000 0.775 600 L CB -0.422 41.511 42.059 -0.210 0.000 0.913 600 L HN 0.179 nan 8.230 nan 0.000 0.440 601 S N -0.622 114.900 115.700 -0.298 0.000 2.368 601 S HA -0.130 4.342 4.470 0.003 0.000 0.224 601 S C 2.015 176.420 174.600 -0.324 0.000 1.029 601 S CA 1.006 59.044 58.200 -0.269 0.000 0.988 601 S CB -0.033 63.026 63.200 -0.234 0.000 0.838 601 S HN 0.136 nan 8.310 nan 0.000 0.462 602 V N 1.943 121.567 119.914 -0.483 0.000 2.220 602 V HA -0.228 3.894 4.120 0.003 0.000 0.246 602 V C 2.359 178.351 176.094 -0.170 0.000 1.049 602 V CA 2.061 64.143 62.300 -0.364 0.000 1.003 602 V CB -0.622 30.903 31.823 -0.496 0.000 0.634 602 V HN 0.435 nan 8.190 nan 0.000 0.444 603 K N 0.099 120.200 120.400 -0.497 0.000 2.107 603 K HA -0.311 4.011 4.320 0.003 0.000 0.211 603 K C 2.241 178.683 176.600 -0.262 0.000 1.049 603 K CA 2.270 58.120 56.287 -0.728 0.000 0.927 603 K CB -0.231 31.496 32.500 -1.288 0.000 0.714 603 K HN 0.376 nan 8.250 nan 0.000 0.452 604 K N -0.095 120.165 120.400 -0.233 0.000 2.296 604 K HA -0.035 4.286 4.320 0.003 0.000 0.200 604 K C 0.972 177.532 176.600 -0.067 0.000 1.048 604 K CA 0.855 57.060 56.287 -0.137 0.000 0.966 604 K CB 0.162 32.575 32.500 -0.144 0.000 0.754 604 K HN 0.209 nan 8.250 nan 0.000 0.466 605 N N 0.048 118.699 118.700 -0.082 0.000 2.322 605 N HA -0.014 4.728 4.740 0.003 0.000 0.194 605 N C -0.670 174.744 175.510 -0.160 0.000 1.126 605 N CA 0.227 53.206 53.050 -0.117 0.000 0.845 605 N CB 0.319 38.697 38.487 -0.181 0.000 0.976 605 N HN 0.103 nan 8.380 nan 0.000 0.475 606 Y N 0.934 121.243 120.300 0.015 0.000 2.354 606 Y HA 0.284 4.836 4.550 0.003 0.000 0.322 606 Y C 0.854 176.793 175.900 0.064 0.000 1.253 606 Y CA -0.470 57.675 58.100 0.075 0.000 1.272 606 Y CB 0.991 39.539 38.460 0.148 0.000 1.255 606 Y HN -0.347 nan 8.280 nan 0.000 0.500 607 R N 2.335 122.978 120.500 0.239 0.000 2.229 607 R HA 0.211 4.553 4.340 0.003 0.000 0.332 607 R C 0.475 176.866 176.300 0.152 0.000 0.989 607 R CA -0.578 55.616 56.100 0.157 0.000 0.842 607 R CB 1.175 31.559 30.300 0.140 0.000 1.119 607 R HN 0.742 nan 8.270 nan 0.000 0.456 608 K N 1.570 122.038 120.400 0.113 0.000 2.103 608 K HA -0.175 4.147 4.320 0.003 0.000 0.207 608 K C 1.481 178.129 176.600 0.080 0.000 1.048 608 K CA 1.581 57.923 56.287 0.092 0.000 0.930 608 K CB 0.020 32.557 32.500 0.062 0.000 0.716 608 K HN 0.575 nan 8.250 nan 0.000 0.444 609 N N 0.930 119.677 118.700 0.077 0.000 2.550 609 N HA -0.083 4.658 4.740 0.003 0.000 0.186 609 N C 0.045 175.604 175.510 0.082 0.000 1.110 609 N CA 0.431 53.523 53.050 0.071 0.000 0.912 609 N CB -0.037 38.488 38.487 0.063 0.000 0.968 609 N HN -0.084 nan 8.380 nan 0.000 0.448 610 V N 1.472 121.446 119.914 0.100 0.000 2.406 610 V HA 0.294 4.416 4.120 0.003 0.000 0.272 610 V C 1.502 177.646 176.094 0.083 0.000 1.043 610 V CA -0.269 62.099 62.300 0.113 0.000 0.915 610 V CB 0.910 32.832 31.823 0.166 0.000 0.988 610 V HN 0.346 nan 8.190 nan 0.000 0.466 611 A N 4.765 127.627 122.820 0.071 0.000 1.908 611 A HA -0.209 4.113 4.320 0.003 0.000 0.218 611 A C 1.753 179.364 177.584 0.046 0.000 1.181 611 A CA 2.455 54.519 52.037 0.044 0.000 0.627 611 A CB -0.301 18.706 19.000 0.011 0.000 0.818 611 A HN 0.987 nan 8.150 nan 0.000 0.445 612 Y N -1.957 118.260 120.300 -0.139 0.000 2.846 612 Y HA 0.261 4.813 4.550 0.003 0.000 0.258 612 Y C 0.726 176.432 175.900 -0.323 0.000 1.077 612 Y CA 0.046 57.983 58.100 -0.271 0.000 1.270 612 Y CB 0.086 38.276 38.460 -0.449 0.000 1.476 612 Y HN 0.322 nan 8.280 nan 0.000 0.460 613 H N 2.613 121.448 119.070 -0.391 0.000 3.680 613 H HA 0.180 4.738 4.556 0.003 0.000 0.204 613 H C -0.624 174.620 175.328 -0.141 0.000 1.738 613 H CA 0.293 56.048 56.048 -0.488 0.000 1.409 613 H CB -0.959 28.393 29.762 -0.683 0.000 1.730 613 H HN 0.436 nan 8.280 nan 0.000 0.684 614 N N -1.808 116.830 118.700 -0.104 0.000 3.091 614 N HA -0.012 4.730 4.740 0.003 0.000 0.329 614 N C 1.011 176.380 175.510 -0.235 0.000 1.430 614 N CA -1.120 51.964 53.050 0.057 0.000 0.755 614 N CB 0.105 38.634 38.487 0.070 0.000 1.626 614 N HN 0.312 nan 8.380 nan 0.000 0.614 615 W N 0.508 121.590 121.300 -0.363 0.000 2.304 615 W HA -0.276 4.385 4.660 0.002 0.000 0.315 615 W C 1.092 177.416 176.519 -0.323 0.000 1.233 615 W CA 1.667 58.692 57.345 -0.532 0.000 1.261 615 W CB -0.061 29.260 29.460 -0.231 0.000 1.150 615 W HN 0.346 nan 8.180 nan 0.000 0.494 616 R N -0.211 120.100 120.500 -0.315 0.000 2.094 616 R HA -0.255 4.087 4.340 0.003 0.000 0.239 616 R C 2.030 178.131 176.300 -0.332 0.000 1.137 616 R CA 2.332 58.249 56.100 -0.306 0.000 0.943 616 R CB -1.848 28.408 30.300 -0.073 0.000 0.850 616 R HN 0.504 nan 8.270 nan 0.000 0.433 617 H N 0.665 119.448 119.070 -0.478 0.000 2.319 617 H HA -0.065 4.492 4.556 0.003 0.000 0.297 617 H C 1.771 176.852 175.328 -0.411 0.000 1.097 617 H CA 2.284 58.028 56.048 -0.508 0.000 1.285 617 H CB -0.184 29.065 29.762 -0.856 0.000 1.368 617 H HN 0.253 nan 8.280 nan 0.000 0.495 618 A N 0.082 122.493 122.820 -0.682 0.000 1.902 618 A HA -0.134 4.187 4.320 0.003 0.000 0.217 618 A C 2.372 179.599 177.584 -0.594 0.000 1.181 618 A CA 1.438 53.091 52.037 -0.639 0.000 0.623 618 A CB -1.226 17.285 19.000 -0.814 0.000 0.818 618 A HN 0.591 nan 8.150 nan 0.000 0.443 619 F N 1.618 120.937 119.950 -1.052 0.000 2.102 619 F HA -0.181 4.348 4.527 0.003 0.000 0.298 619 F C 2.051 177.596 175.800 -0.425 0.000 1.105 619 F CA 1.931 59.398 58.000 -0.889 0.000 1.239 619 F CB -0.456 37.850 39.000 -1.157 0.000 0.991 619 F HN 0.203 nan 8.300 nan 0.000 0.474 620 N N 0.109 118.478 118.700 -0.552 0.000 2.104 620 N HA -0.177 4.565 4.740 0.003 0.000 0.190 620 N C 1.819 177.106 175.510 -0.370 0.000 1.024 620 N CA 2.210 55.001 53.050 -0.432 0.000 0.853 620 N CB -0.873 37.505 38.487 -0.182 0.000 1.008 620 N HN 0.349 nan 8.380 nan 0.000 0.424 621 T N 1.282 115.607 114.554 -0.383 0.000 2.684 621 T HA -0.102 4.250 4.350 0.003 0.000 0.267 621 T C 2.007 176.569 174.700 -0.231 0.000 1.036 621 T CA 1.497 63.422 62.100 -0.293 0.000 1.148 621 T CB -0.352 68.313 68.868 -0.338 0.000 0.863 621 T HN 0.365 nan 8.240 nan 0.000 0.436 622 A N 1.282 123.948 122.820 -0.257 0.000 1.933 622 A HA -0.140 4.181 4.320 0.003 0.000 0.218 622 A C 2.337 179.783 177.584 -0.230 0.000 1.175 622 A CA 1.502 53.427 52.037 -0.186 0.000 0.628 622 A CB -0.626 18.301 19.000 -0.123 0.000 0.814 622 A HN 0.403 nan 8.150 nan 0.000 0.444 623 Q N -0.297 119.247 119.800 -0.425 0.000 2.119 623 Q HA -0.182 4.159 4.340 0.003 0.000 0.201 623 Q C 2.225 178.118 176.000 -0.180 0.000 0.972 623 Q CA 1.864 57.410 55.803 -0.428 0.000 0.847 623 Q CB -0.721 27.553 28.738 -0.774 0.000 0.903 623 Q HN 0.660 nan 8.270 nan 0.000 0.433 624 C N 0.406 119.630 119.300 -0.126 0.000 2.429 624 C HA -0.139 4.322 4.460 0.003 0.000 0.277 624 C C 2.836 177.840 174.990 0.023 0.000 1.262 624 C CA 1.252 60.271 59.018 0.002 0.000 1.733 624 C CB -0.967 26.798 27.740 0.041 0.000 2.010 624 C HN 0.675 nan 8.230 nan 0.000 0.483 625 M N 0.046 119.634 119.600 -0.021 0.000 2.080 625 M HA -0.099 4.383 4.480 0.003 0.000 0.260 625 M C 1.761 178.062 176.300 0.002 0.000 1.068 625 M CA 2.093 57.386 55.300 -0.012 0.000 1.109 625 M CB -1.085 31.491 32.600 -0.039 0.000 1.342 625 M HN 0.501 nan 8.290 nan 0.000 0.405 626 F N 0.264 120.116 119.950 -0.162 0.000 2.146 626 F HA -0.013 4.515 4.527 0.003 0.000 0.298 626 F C 2.036 177.719 175.800 -0.196 0.000 1.096 626 F CA 1.650 59.545 58.000 -0.175 0.000 1.275 626 F CB -0.659 38.213 39.000 -0.213 0.000 1.008 626 F HN 0.193 nan 8.300 nan 0.000 0.480 627 A N 0.328 123.030 122.820 -0.196 0.000 1.929 627 A HA 0.034 4.356 4.320 0.003 0.000 0.216 627 A C 2.383 179.712 177.584 -0.425 0.000 1.176 627 A CA 1.363 53.093 52.037 -0.512 0.000 0.628 627 A CB -1.480 17.063 19.000 -0.761 0.000 0.816 627 A HN 0.476 nan 8.150 nan 0.000 0.444 628 A N -0.082 122.708 122.820 -0.050 0.000 1.940 628 A HA -0.069 4.253 4.320 0.003 0.000 0.219 628 A C 2.149 179.762 177.584 0.048 0.000 1.176 628 A CA 1.564 53.712 52.037 0.185 0.000 0.631 628 A CB -0.568 18.550 19.000 0.197 0.000 0.814 628 A HN 0.480 nan 8.150 nan 0.000 0.446 629 L N -1.299 119.874 121.223 -0.084 0.000 2.072 629 L HA -0.122 4.220 4.340 0.003 0.000 0.205 629 L C 2.604 179.358 176.870 -0.194 0.000 1.079 629 L CA 1.173 55.946 54.840 -0.113 0.000 0.752 629 L CB -0.370 41.603 42.059 -0.142 0.000 0.906 629 L HN 0.241 nan 8.230 nan 0.000 0.436 630 K N 0.077 120.248 120.400 -0.381 0.000 2.057 630 K HA 0.127 4.449 4.320 0.003 0.000 0.209 630 K C 2.192 178.653 176.600 -0.232 0.000 1.028 630 K CA 1.138 57.193 56.287 -0.387 0.000 0.950 630 K CB -0.618 31.475 32.500 -0.679 0.000 0.784 630 K HN 0.102 nan 8.250 nan 0.000 0.448 631 A N 1.142 123.793 122.820 -0.282 0.000 1.908 631 A HA -0.108 4.214 4.320 0.003 0.000 0.218 631 A C 2.240 179.851 177.584 0.045 0.000 1.181 631 A CA 2.268 54.215 52.037 -0.150 0.000 0.627 631 A CB -1.091 17.731 19.000 -0.297 0.000 0.818 631 A HN 0.460 nan 8.150 nan 0.000 0.445 632 G N -1.907 106.965 108.800 0.120 0.000 2.813 632 G HA2 0.153 4.115 3.960 0.003 0.000 0.209 632 G HA3 0.153 4.115 3.960 0.003 0.000 0.209 632 G C 0.698 175.685 174.900 0.146 0.000 1.150 632 G CA 0.533 45.798 45.100 0.275 0.000 0.785 632 G HN 0.513 nan 8.290 nan 0.000 0.535 633 K N -1.340 119.098 120.400 0.064 0.000 3.160 633 K HA -0.185 4.136 4.320 0.003 0.000 0.280 633 K C 1.056 177.698 176.600 0.069 0.000 1.154 633 K CA 0.442 56.755 56.287 0.043 0.000 0.822 633 K CB -1.373 31.155 32.500 0.046 0.000 1.239 633 K HN 0.373 nan 8.250 nan 0.000 0.489 634 I N 0.889 121.516 120.570 0.096 0.000 2.617 634 I HA -0.190 3.982 4.170 0.003 0.000 0.256 634 I C 2.697 178.875 176.117 0.101 0.000 1.167 634 I CA 1.176 62.565 61.300 0.148 0.000 1.469 634 I CB -0.128 38.021 38.000 0.248 0.000 1.098 634 I HN 0.288 nan 8.210 nan 0.000 0.436 635 Q N 1.699 121.524 119.800 0.042 0.000 2.103 635 Q HA -0.301 4.041 4.340 0.003 0.000 0.213 635 Q C 1.022 177.040 176.000 0.030 0.000 1.008 635 Q CA 2.491 58.305 55.803 0.018 0.000 0.879 635 Q CB -0.284 28.435 28.738 -0.031 0.000 0.946 635 Q HN 0.661 nan 8.270 nan 0.000 0.413 636 N N -0.470 118.244 118.700 0.023 0.000 2.375 636 N HA 0.028 4.770 4.740 0.003 0.000 0.220 636 N C -0.053 175.471 175.510 0.024 0.000 1.170 636 N CA 0.202 53.264 53.050 0.020 0.000 0.833 636 N CB 0.417 38.910 38.487 0.009 0.000 1.069 636 N HN 0.270 nan 8.380 nan 0.000 0.479 637 K N -0.304 120.119 120.400 0.039 0.000 2.355 637 K HA 0.304 4.625 4.320 0.003 0.000 0.198 637 K C -0.100 176.525 176.600 0.043 0.000 1.039 637 K CA 0.170 56.473 56.287 0.027 0.000 1.075 637 K CB 0.732 33.246 32.500 0.023 0.000 0.870 637 K HN 0.171 nan 8.250 nan 0.000 0.540 638 L N 0.776 122.037 121.223 0.063 0.000 2.333 638 L HA 0.353 4.695 4.340 0.003 0.000 0.263 638 L C 0.424 177.328 176.870 0.057 0.000 1.014 638 L CA -1.147 53.737 54.840 0.073 0.000 0.820 638 L CB 1.800 43.920 42.059 0.102 0.000 1.352 638 L HN -0.009 nan 8.230 nan 0.000 0.421 639 T N -4.131 110.458 114.554 0.059 0.000 2.828 639 T HA 0.102 4.453 4.350 0.003 0.000 0.290 639 T C 0.631 175.385 174.700 0.090 0.000 1.019 639 T CA -0.639 61.500 62.100 0.065 0.000 1.031 639 T CB 1.094 70.001 68.868 0.064 0.000 1.001 639 T HN 0.525 nan 8.240 nan 0.000 0.531 640 D N 0.130 120.602 120.400 0.119 0.000 2.144 640 D HA -0.086 4.556 4.640 0.003 0.000 0.199 640 D C 1.965 178.427 176.300 0.270 0.000 0.984 640 D CA 0.718 54.839 54.000 0.202 0.000 0.834 640 D CB 0.007 40.930 40.800 0.205 0.000 0.955 640 D HN 0.239 nan 8.370 nan 0.000 0.465 641 L N 1.310 122.660 121.223 0.211 0.000 2.093 641 L HA -0.102 4.240 4.340 0.003 0.000 0.208 641 L C 2.203 179.089 176.870 0.026 0.000 1.085 641 L CA 1.382 56.277 54.840 0.092 0.000 0.755 641 L CB -0.988 41.111 42.059 0.067 0.000 0.904 641 L HN 0.045 nan 8.230 nan 0.000 0.435 642 E N -0.507 119.721 120.200 0.047 0.000 2.072 642 E HA -0.175 4.177 4.350 0.003 0.000 0.191 642 E C 2.329 178.942 176.600 0.023 0.000 0.985 642 E CA 0.945 57.362 56.400 0.028 0.000 0.801 642 E CB -0.044 29.683 29.700 0.045 0.000 0.750 642 E HN 0.406 nan 8.360 nan 0.000 0.452 643 I N 0.818 121.415 120.570 0.046 0.000 2.226 643 I HA -0.246 3.925 4.170 0.003 0.000 0.245 643 I C 2.421 178.540 176.117 0.004 0.000 1.100 643 I CA 0.465 61.784 61.300 0.031 0.000 1.374 643 I CB -0.125 37.907 38.000 0.053 0.000 1.057 643 I HN 0.152 nan 8.210 nan 0.000 0.413 644 L N 1.276 122.512 121.223 0.022 0.000 2.012 644 L HA -0.173 4.168 4.340 0.003 0.000 0.210 644 L C 2.567 179.406 176.870 -0.053 0.000 1.073 644 L CA 2.228 57.049 54.840 -0.032 0.000 0.748 644 L CB -0.864 41.097 42.059 -0.162 0.000 0.891 644 L HN 0.189 nan 8.230 nan 0.000 0.431 645 A N -0.527 122.263 122.820 -0.049 0.000 1.883 645 A HA -0.186 4.136 4.320 0.003 0.000 0.217 645 A C 2.291 179.875 177.584 0.001 0.000 1.186 645 A CA 2.111 54.132 52.037 -0.028 0.000 0.624 645 A CB -0.976 18.003 19.000 -0.035 0.000 0.822 645 A HN 0.515 nan 8.150 nan 0.000 0.444 646 L N -1.339 119.876 121.223 -0.014 0.000 2.093 646 L HA -0.145 4.196 4.340 0.003 0.000 0.208 646 L C 2.544 179.409 176.870 -0.008 0.000 1.085 646 L CA 1.099 55.928 54.840 -0.018 0.000 0.755 646 L CB -0.358 41.680 42.059 -0.034 0.000 0.904 646 L HN 0.465 nan 8.230 nan 0.000 0.435 647 L N -0.342 120.858 121.223 -0.039 0.000 2.072 647 L HA -0.120 4.222 4.340 0.003 0.000 0.205 647 L C 2.285 179.204 176.870 0.082 0.000 1.079 647 L CA 1.494 56.291 54.840 -0.072 0.000 0.752 647 L CB -0.176 41.698 42.059 -0.308 0.000 0.906 647 L HN 0.054 nan 8.230 nan 0.000 0.436 648 I N -0.279 120.373 120.570 0.136 0.000 2.127 648 I HA -0.360 3.812 4.170 0.003 0.000 0.241 648 I C 2.632 178.952 176.117 0.339 0.000 1.075 648 I CA 1.407 62.913 61.300 0.343 0.000 1.334 648 I CB -0.702 37.422 38.000 0.206 0.000 1.040 648 I HN 0.367 nan 8.210 nan 0.000 0.405 649 A N 0.717 123.660 122.820 0.206 0.000 1.865 649 A HA -0.248 4.074 4.320 0.003 0.000 0.217 649 A C 2.564 180.275 177.584 0.211 0.000 1.191 649 A CA 2.212 54.366 52.037 0.195 0.000 0.623 649 A CB -1.115 17.950 19.000 0.108 0.000 0.826 649 A HN 0.457 nan 8.150 nan 0.000 0.444 650 A N -0.353 122.544 122.820 0.129 0.000 1.892 650 A HA -0.151 4.170 4.320 0.003 0.000 0.218 650 A C 2.149 179.874 177.584 0.235 0.000 1.188 650 A CA 1.821 53.915 52.037 0.095 0.000 0.631 650 A CB -0.736 18.261 19.000 -0.005 0.000 0.822 650 A HN 0.509 nan 8.150 nan 0.000 0.447 651 L N -0.729 120.652 121.223 0.263 0.000 2.291 651 L HA -0.053 4.288 4.340 0.003 0.000 0.214 651 L C 2.338 179.427 176.870 0.364 0.000 1.120 651 L CA 1.143 56.160 54.840 0.294 0.000 0.799 651 L CB -0.077 42.235 42.059 0.421 0.000 0.925 651 L HN 0.277 nan 8.230 nan 0.000 0.446 652 S N -1.714 114.199 115.700 0.355 0.000 2.524 652 S HA -0.040 4.432 4.470 0.003 0.000 0.216 652 S C 1.774 176.486 174.600 0.188 0.000 0.987 652 S CA -0.119 58.246 58.200 0.274 0.000 0.909 652 S CB -0.204 63.158 63.200 0.270 0.000 0.781 652 S HN 0.566 nan 8.310 nan 0.000 0.521 653 H N 0.181 119.350 119.070 0.165 0.000 2.545 653 H HA 0.097 4.655 4.556 0.003 0.000 0.282 653 H C -0.201 175.060 175.328 -0.111 0.000 1.020 653 H CA 1.023 57.127 56.048 0.094 0.000 1.243 653 H CB 0.014 29.832 29.762 0.095 0.000 1.377 653 H HN 0.189 nan 8.280 nan 0.000 0.581 654 D N 0.679 120.701 120.400 -0.630 0.000 2.563 654 D HA 0.209 4.850 4.640 0.003 0.000 0.237 654 D C 0.222 176.157 176.300 -0.608 0.000 1.282 654 D CA -0.355 53.126 54.000 -0.864 0.000 0.816 654 D CB 0.465 41.073 40.800 -0.320 0.000 1.066 654 D HN 0.228 nan 8.370 nan 0.000 0.501 655 L N 1.125 122.013 121.223 -0.559 0.000 2.578 655 L HA -0.067 4.275 4.340 0.003 0.000 0.279 655 L C 0.928 177.676 176.870 -0.203 0.000 1.227 655 L CA 0.618 55.044 54.840 -0.690 0.000 0.900 655 L CB 0.208 42.011 42.059 -0.427 0.000 1.144 655 L HN 0.054 nan 8.230 nan 0.000 0.496 656 D N 0.535 120.778 120.400 -0.261 0.000 2.945 656 D HA -0.263 4.379 4.640 0.003 0.000 0.225 656 D C 0.444 176.865 176.300 0.202 0.000 1.158 656 D CA 0.723 54.743 54.000 0.033 0.000 0.805 656 D CB -0.842 40.027 40.800 0.115 0.000 1.098 656 D HN 0.522 nan 8.370 nan 0.000 0.426 657 H N 0.019 119.179 119.070 0.150 0.000 2.948 657 H HA 0.168 4.725 4.556 0.003 0.000 0.351 657 H C 1.158 176.562 175.328 0.127 0.000 1.079 657 H CA 0.746 56.912 56.048 0.196 0.000 1.407 657 H CB 0.677 30.526 29.762 0.145 0.000 1.373 657 H HN 0.105 nan 8.280 nan 0.000 0.605 658 R N 1.361 121.924 120.500 0.105 0.000 2.432 658 R HA 0.165 4.507 4.340 0.003 0.000 0.260 658 R C 1.066 177.492 176.300 0.210 0.000 0.935 658 R CA 0.518 56.696 56.100 0.130 0.000 1.080 658 R CB 0.474 30.788 30.300 0.023 0.000 1.155 658 R HN 0.932 nan 8.270 nan 0.000 0.531 659 G N 0.224 109.305 108.800 0.467 0.000 2.198 659 G HA2 -0.226 3.736 3.960 0.003 0.000 0.257 659 G HA3 -0.226 3.736 3.960 0.003 0.000 0.257 659 G C -0.279 174.774 174.900 0.255 0.000 1.042 659 G CA 0.371 45.685 45.100 0.357 0.000 0.791 659 G HN 0.228 nan 8.290 nan 0.000 0.502 660 V N -0.710 119.338 119.914 0.223 0.000 3.120 660 V HA 0.465 4.587 4.120 0.003 0.000 0.303 660 V C 0.631 176.781 176.094 0.092 0.000 1.238 660 V CA -0.804 61.555 62.300 0.098 0.000 1.008 660 V CB 1.877 33.685 31.823 -0.024 0.000 1.064 660 V HN 0.435 nan 8.190 nan 0.000 0.434 661 N N 2.087 120.863 118.700 0.127 0.000 2.255 661 N HA 0.111 4.853 4.740 0.003 0.000 0.253 661 N C 0.360 175.913 175.510 0.071 0.000 1.313 661 N CA -0.224 52.892 53.050 0.110 0.000 0.912 661 N CB 0.300 38.858 38.487 0.120 0.000 1.145 661 N HN 0.671 nan 8.380 nan 0.000 0.511 662 N N -0.285 118.449 118.700 0.057 0.000 2.336 662 N HA -0.077 4.665 4.740 0.003 0.000 0.177 662 N C 1.643 177.175 175.510 0.036 0.000 1.018 662 N CA 0.474 53.541 53.050 0.029 0.000 0.878 662 N CB -0.427 38.086 38.487 0.043 0.000 0.997 662 N HN 0.334 nan 8.380 nan 0.000 0.433 663 S N -0.168 115.564 115.700 0.054 0.000 2.359 663 S HA -0.197 4.275 4.470 0.003 0.000 0.224 663 S C 2.009 176.632 174.600 0.038 0.000 1.035 663 S CA 1.023 59.249 58.200 0.043 0.000 1.018 663 S CB -0.502 62.728 63.200 0.050 0.000 0.876 663 S HN 0.458 nan 8.310 nan 0.000 0.448 664 Y N 1.293 121.594 120.300 0.000 0.000 2.181 664 Y HA -0.037 4.515 4.550 0.003 0.000 0.288 664 Y C 1.985 177.892 175.900 0.011 0.000 1.146 664 Y CA 1.749 59.855 58.100 0.010 0.000 1.164 664 Y CB -0.412 38.060 38.460 0.021 0.000 0.982 664 Y HN 0.298 nan 8.280 nan 0.000 0.515 665 I N 0.123 120.711 120.570 0.030 0.000 2.127 665 I HA -0.373 3.798 4.170 0.003 0.000 0.241 665 I C 2.553 178.613 176.117 -0.095 0.000 1.075 665 I CA 1.831 63.102 61.300 -0.047 0.000 1.334 665 I CB -0.505 37.445 38.000 -0.083 0.000 1.040 665 I HN 0.294 nan 8.210 nan 0.000 0.405 666 Q N 1.094 120.853 119.800 -0.069 0.000 1.943 666 Q HA -0.300 4.042 4.340 0.003 0.000 0.213 666 Q C 2.287 178.224 176.000 -0.106 0.000 1.017 666 Q CA 2.200 57.967 55.803 -0.059 0.000 0.874 666 Q CB -0.295 28.425 28.738 -0.030 0.000 0.960 666 Q HN 0.201 nan 8.270 nan 0.000 0.417 667 R N -0.416 119.997 120.500 -0.146 0.000 2.152 667 R HA -0.069 4.273 4.340 0.003 0.000 0.232 667 R C 2.121 178.294 176.300 -0.212 0.000 1.117 667 R CA 1.318 57.326 56.100 -0.154 0.000 0.981 667 R CB -0.149 30.077 30.300 -0.124 0.000 0.870 667 R HN 0.499 nan 8.270 nan 0.000 0.451 668 S N 0.288 115.772 115.700 -0.360 0.000 2.593 668 S HA 0.024 4.496 4.470 0.003 0.000 0.217 668 S C -0.007 174.499 174.600 -0.156 0.000 0.966 668 S CA 0.014 58.009 58.200 -0.343 0.000 0.914 668 S CB 0.188 62.990 63.200 -0.662 0.000 0.776 668 S HN 0.268 nan 8.310 nan 0.000 0.523 669 E N 0.328 120.463 120.200 -0.108 0.000 2.791 669 E HA -0.241 4.111 4.350 0.003 0.000 0.271 669 E C -0.056 176.540 176.600 -0.007 0.000 1.044 669 E CA 0.821 57.191 56.400 -0.051 0.000 0.814 669 E CB -2.580 27.088 29.700 -0.052 0.000 1.400 669 E HN 0.847 nan 8.360 nan 0.000 0.423 670 H N 1.170 120.184 119.070 -0.093 0.000 3.001 670 H HA 0.018 4.575 4.556 0.003 0.000 0.334 670 H C -1.383 173.908 175.328 -0.061 0.000 1.034 670 H CA -0.641 55.370 56.048 -0.061 0.000 1.420 670 H CB 0.943 30.678 29.762 -0.044 0.000 1.405 670 H HN -0.199 nan 8.280 nan 0.000 0.593 671 P HA -0.249 nan 4.420 nan 0.000 0.220 671 P C 1.760 179.141 177.300 0.135 0.000 1.155 671 P CA 0.968 64.114 63.100 0.075 0.000 0.880 671 P CB 0.226 31.905 31.700 -0.036 0.000 0.790 672 L N -1.497 119.888 121.223 0.270 0.000 2.261 672 L HA -0.122 4.219 4.340 0.003 0.000 0.216 672 L C 1.919 178.804 176.870 0.026 0.000 1.114 672 L CA 1.546 56.402 54.840 0.026 0.000 0.777 672 L CB -1.849 40.094 42.059 -0.193 0.000 0.910 672 L HN -0.073 nan 8.230 nan 0.000 0.440 673 A N -1.719 121.118 122.820 0.028 0.000 2.370 673 A HA 0.085 4.407 4.320 0.003 0.000 0.238 673 A C 1.530 179.101 177.584 -0.021 0.000 1.289 673 A CA -0.071 51.971 52.037 0.009 0.000 0.885 673 A CB -0.162 18.841 19.000 0.004 0.000 0.961 673 A HN 0.441 nan 8.150 nan 0.000 0.499 674 Q N -1.115 118.654 119.800 -0.053 0.000 2.378 674 Q HA 0.174 4.516 4.340 0.003 0.000 0.229 674 Q C 0.934 176.835 176.000 -0.165 0.000 0.882 674 Q CA 0.208 55.961 55.803 -0.083 0.000 0.936 674 Q CB -0.154 28.543 28.738 -0.069 0.000 1.092 674 Q HN 0.481 nan 8.270 nan 0.000 0.535 675 L N -0.598 120.453 121.223 -0.287 0.000 2.270 675 L HA 0.141 4.483 4.340 0.003 0.000 0.210 675 L C 0.200 176.621 176.870 -0.749 0.000 1.104 675 L CA 1.012 55.483 54.840 -0.614 0.000 0.804 675 L CB -0.264 41.238 42.059 -0.928 0.000 0.937 675 L HN 0.081 nan 8.230 nan 0.000 0.450 676 Y N -2.555 117.676 120.300 -0.115 0.000 2.492 676 Y HA 0.300 4.852 4.550 0.003 0.000 0.346 676 Y C 0.815 176.608 175.900 -0.178 0.000 0.997 676 Y CA -1.119 56.850 58.100 -0.219 0.000 1.025 676 Y CB 1.432 39.743 38.460 -0.248 0.000 1.263 676 Y HN -0.042 nan 8.280 nan 0.000 0.454 677 C N -1.856 117.414 119.300 -0.051 0.000 3.392 677 C HA 0.483 4.944 4.460 0.003 0.000 0.301 677 C C -0.124 174.927 174.990 0.102 0.000 1.354 677 C CA -0.068 58.966 59.018 0.026 0.000 1.732 677 C CB -1.487 26.293 27.740 0.068 0.000 2.269 677 C HN 0.932 nan 8.230 nan 0.000 0.673 678 H N -2.518 116.560 119.070 0.014 0.000 2.996 678 H HA 0.619 5.176 4.556 0.003 0.000 0.368 678 H C 0.048 175.455 175.328 0.131 0.000 1.185 678 H CA -0.136 55.946 56.048 0.057 0.000 1.160 678 H CB 0.432 30.230 29.762 0.060 0.000 1.820 678 H HN -0.044 nan 8.280 nan 0.000 0.547 679 S N 1.232 117.055 115.700 0.205 0.000 3.405 679 S HA -0.223 4.249 4.470 0.003 0.000 0.373 679 S C 1.162 175.819 174.600 0.095 0.000 0.939 679 S CA 0.744 59.035 58.200 0.152 0.000 1.295 679 S CB -1.737 61.559 63.200 0.160 0.000 0.919 679 S HN 0.665 nan 8.310 nan 0.000 0.535 680 I N 0.345 120.934 120.570 0.032 0.000 2.091 680 I HA -0.288 3.884 4.170 0.003 0.000 0.239 680 I C 2.597 178.652 176.117 -0.103 0.000 1.061 680 I CA 1.586 62.879 61.300 -0.012 0.000 1.317 680 I CB -0.270 37.730 38.000 -0.000 0.000 1.031 680 I HN 0.458 nan 8.210 nan 0.000 0.401 681 M N 0.008 119.518 119.600 -0.150 0.000 2.080 681 M HA -0.223 4.259 4.480 0.003 0.000 0.260 681 M C 2.295 178.273 176.300 -0.537 0.000 1.068 681 M CA 1.876 56.962 55.300 -0.358 0.000 1.109 681 M CB -1.296 31.130 32.600 -0.289 0.000 1.342 681 M HN 0.147 nan 8.290 nan 0.000 0.405 682 E N -0.875 119.211 120.200 -0.191 0.000 2.058 682 E HA -0.188 4.164 4.350 0.003 0.000 0.194 682 E C 1.919 178.431 176.600 -0.147 0.000 0.997 682 E CA 1.478 57.857 56.400 -0.035 0.000 0.801 682 E CB -0.595 29.133 29.700 0.047 0.000 0.746 682 E HN 0.582 nan 8.360 nan 0.000 0.450 683 H N -1.408 117.499 119.070 -0.272 0.000 2.352 683 H HA -0.137 4.421 4.556 0.002 0.000 0.299 683 H C 1.986 177.072 175.328 -0.403 0.000 1.097 683 H CA 1.923 57.705 56.048 -0.443 0.000 1.311 683 H CB -0.130 29.039 29.762 -0.988 0.000 1.377 683 H HN 0.266 nan 8.280 nan 0.000 0.504 684 H N -0.096 118.751 119.070 -0.372 0.000 2.321 684 H HA -0.140 4.418 4.556 0.003 0.000 0.300 684 H C 1.992 177.270 175.328 -0.083 0.000 1.087 684 H CA 1.915 57.857 56.048 -0.176 0.000 1.319 684 H CB -0.112 29.547 29.762 -0.171 0.000 1.379 684 H HN 0.427 nan 8.280 nan 0.000 0.501 685 H N -0.870 118.163 119.070 -0.062 0.000 2.353 685 H HA -0.176 4.381 4.556 0.003 0.000 0.298 685 H C 2.192 177.485 175.328 -0.058 0.000 1.103 685 H CA 1.545 57.537 56.048 -0.093 0.000 1.293 685 H CB -1.070 28.708 29.762 0.025 0.000 1.372 685 H HN 0.458 nan 8.280 nan 0.000 0.501 686 F N 2.059 122.008 119.950 -0.003 0.000 2.146 686 F HA -0.133 4.396 4.527 0.003 0.000 0.298 686 F C 1.820 177.603 175.800 -0.029 0.000 1.096 686 F CA 1.351 59.340 58.000 -0.018 0.000 1.275 686 F CB -0.267 38.695 39.000 -0.064 0.000 1.008 686 F HN -0.064 nan 8.300 nan 0.000 0.480 687 D N -0.132 120.156 120.400 -0.186 0.000 2.123 687 D HA -0.183 4.458 4.640 0.003 0.000 0.196 687 D C 2.246 178.369 176.300 -0.295 0.000 0.992 687 D CA 1.211 55.061 54.000 -0.250 0.000 0.833 687 D CB -0.185 40.614 40.800 -0.001 0.000 0.954 687 D HN 0.315 nan 8.370 nan 0.000 0.455 688 Q N -0.251 119.367 119.800 -0.304 0.000 2.084 688 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 688 Q C 2.472 178.353 176.000 -0.198 0.000 0.978 688 Q CA 0.692 56.337 55.803 -0.264 0.000 0.844 688 Q CB -1.035 27.515 28.738 -0.313 0.000 0.898 688 Q HN 0.414 nan 8.270 nan 0.000 0.426 689 C N 0.597 119.781 119.300 -0.193 0.000 2.432 689 C HA -0.134 4.327 4.460 0.003 0.000 0.277 689 C C 2.693 177.600 174.990 -0.139 0.000 1.249 689 C CA 0.808 59.765 59.018 -0.101 0.000 1.725 689 C CB -1.157 26.564 27.740 -0.031 0.000 2.028 689 C HN 0.495 nan 8.230 nan 0.000 0.477 690 L N 0.995 121.978 121.223 -0.400 0.000 2.083 690 L HA -0.084 4.257 4.340 0.003 0.000 0.209 690 L C 2.382 179.171 176.870 -0.135 0.000 1.083 690 L CA 2.251 56.882 54.840 -0.348 0.000 0.752 690 L CB -0.862 40.812 42.059 -0.642 0.000 0.899 690 L HN 0.444 nan 8.230 nan 0.000 0.433 691 M N -1.284 118.233 119.600 -0.139 0.000 2.200 691 M HA -0.141 4.341 4.480 0.003 0.000 0.265 691 M C 2.196 178.483 176.300 -0.022 0.000 1.066 691 M CA 1.751 57.009 55.300 -0.069 0.000 1.127 691 M CB -0.338 32.212 32.600 -0.082 0.000 1.379 691 M HN 0.338 nan 8.290 nan 0.000 0.420 692 I N 0.253 120.815 120.570 -0.013 0.000 2.277 692 I HA -0.281 3.891 4.170 0.003 0.000 0.243 692 I C 2.126 178.343 176.117 0.167 0.000 1.094 692 I CA 0.734 62.058 61.300 0.041 0.000 1.393 692 I CB -0.349 37.639 38.000 -0.019 0.000 1.078 692 I HN 0.212 nan 8.210 nan 0.000 0.417 693 L N 0.603 121.960 121.223 0.224 0.000 2.349 693 L HA -0.207 4.135 4.340 0.003 0.000 0.220 693 L C 1.531 178.483 176.870 0.137 0.000 1.130 693 L CA 1.102 56.076 54.840 0.224 0.000 0.791 693 L CB -0.518 41.643 42.059 0.170 0.000 0.918 693 L HN 0.379 nan 8.230 nan 0.000 0.444 694 N N -1.019 117.739 118.700 0.097 0.000 2.184 694 N HA 0.053 4.795 4.740 0.003 0.000 0.206 694 N C 0.255 175.788 175.510 0.038 0.000 1.151 694 N CA 0.121 53.209 53.050 0.064 0.000 0.878 694 N CB 0.719 39.242 38.487 0.060 0.000 1.014 694 N HN 0.212 nan 8.380 nan 0.000 0.512 695 S N 1.248 116.974 115.700 0.044 0.000 2.562 695 S HA 0.480 4.951 4.470 0.003 0.000 0.275 695 S C -2.763 171.852 174.600 0.026 0.000 1.281 695 S CA -1.270 56.945 58.200 0.025 0.000 1.045 695 S CB 1.555 64.764 63.200 0.016 0.000 0.962 695 S HN -0.104 nan 8.310 nan 0.000 0.503 696 P HA 0.302 nan 4.420 nan 0.000 0.268 696 P C 1.094 178.401 177.300 0.012 0.000 1.204 696 P CA 0.956 64.061 63.100 0.008 0.000 0.768 696 P CB 0.321 32.021 31.700 0.001 0.000 0.842 697 G N 2.850 111.657 108.800 0.012 0.000 2.195 697 G HA2 -0.253 3.708 3.960 0.003 0.000 0.246 697 G HA3 -0.253 3.708 3.960 0.003 0.000 0.246 697 G C 0.722 175.640 174.900 0.031 0.000 0.984 697 G CA -0.143 44.965 45.100 0.013 0.000 0.633 697 G HN 0.605 nan 8.290 nan 0.000 0.525 698 N N 0.532 119.264 118.700 0.054 0.000 2.177 698 N HA 0.054 4.796 4.740 0.003 0.000 0.218 698 N C 0.358 175.930 175.510 0.103 0.000 1.182 698 N CA 0.033 53.155 53.050 0.121 0.000 0.882 698 N CB 0.341 38.931 38.487 0.171 0.000 1.052 698 N HN 0.667 nan 8.380 nan 0.000 0.519 699 Q N 1.791 121.611 119.800 0.034 0.000 2.664 699 Q HA 0.148 4.489 4.340 0.003 0.000 0.223 699 Q C 1.331 177.296 176.000 -0.058 0.000 1.298 699 Q CA 0.004 55.807 55.803 0.000 0.000 0.965 699 Q CB -0.302 28.436 28.738 -0.001 0.000 1.510 699 Q HN 0.509 nan 8.270 nan 0.000 0.567 700 I N -1.908 118.566 120.570 -0.161 0.000 2.830 700 I HA -0.119 4.053 4.170 0.003 0.000 0.263 700 I C 1.065 177.084 176.117 -0.164 0.000 1.230 700 I CA 0.632 61.787 61.300 -0.242 0.000 1.480 700 I CB -0.026 37.644 38.000 -0.549 0.000 1.095 700 I HN 0.347 nan 8.210 nan 0.000 0.455 701 L N 1.442 122.608 121.223 -0.096 0.000 2.592 701 L HA 0.093 4.435 4.340 0.003 0.000 0.227 701 L C 2.455 179.345 176.870 0.033 0.000 1.127 701 L CA 0.552 55.382 54.840 -0.016 0.000 0.884 701 L CB -0.242 41.876 42.059 0.100 0.000 1.065 701 L HN 0.429 nan 8.230 nan 0.000 0.457 702 S N -0.501 115.198 115.700 -0.002 0.000 2.507 702 S HA -0.094 4.378 4.470 0.003 0.000 0.235 702 S C 1.873 176.480 174.600 0.011 0.000 0.988 702 S CA 0.878 59.068 58.200 -0.017 0.000 0.944 702 S CB -0.392 62.792 63.200 -0.027 0.000 0.762 702 S HN 0.433 nan 8.310 nan 0.000 0.526 703 G N 0.578 109.406 108.800 0.046 0.000 2.744 703 G HA2 0.275 4.237 3.960 0.003 0.000 0.211 703 G HA3 0.275 4.237 3.960 0.003 0.000 0.211 703 G C 0.240 175.208 174.900 0.113 0.000 1.143 703 G CA -0.042 45.110 45.100 0.087 0.000 0.788 703 G HN 0.416 nan 8.290 nan 0.000 0.534 704 L N 1.376 122.656 121.223 0.095 0.000 2.399 704 L HA 0.392 4.733 4.340 0.003 0.000 0.266 704 L C 1.011 177.932 176.870 0.086 0.000 1.114 704 L CA -0.494 54.413 54.840 0.112 0.000 0.804 704 L CB 1.690 43.810 42.059 0.102 0.000 1.146 704 L HN 0.102 nan 8.230 nan 0.000 0.451 705 S N 1.270 117.026 115.700 0.093 0.000 2.585 705 S HA 0.123 4.595 4.470 0.003 0.000 0.273 705 S C 1.332 175.985 174.600 0.089 0.000 1.339 705 S CA -0.494 57.748 58.200 0.070 0.000 1.028 705 S CB 0.358 63.599 63.200 0.068 0.000 0.906 705 S HN 0.555 nan 8.310 nan 0.000 0.528 706 I N 1.278 121.883 120.570 0.058 0.000 2.181 706 I HA -0.229 3.943 4.170 0.003 0.000 0.247 706 I C 2.296 178.492 176.117 0.131 0.000 1.081 706 I CA 1.888 63.235 61.300 0.079 0.000 1.340 706 I CB -0.490 37.534 38.000 0.040 0.000 1.036 706 I HN 0.765 nan 8.210 nan 0.000 0.417 707 E N 0.447 120.703 120.200 0.094 0.000 2.051 707 E HA -0.233 4.118 4.350 0.003 0.000 0.192 707 E C 2.213 178.866 176.600 0.088 0.000 0.991 707 E CA 1.658 58.108 56.400 0.083 0.000 0.799 707 E CB -0.309 29.428 29.700 0.061 0.000 0.748 707 E HN 0.661 nan 8.360 nan 0.000 0.449 708 E N -0.475 119.783 120.200 0.096 0.000 2.150 708 E HA -0.169 4.182 4.350 0.003 0.000 0.193 708 E C 1.956 178.599 176.600 0.072 0.000 0.985 708 E CA 0.578 57.025 56.400 0.078 0.000 0.814 708 E CB -0.216 29.539 29.700 0.092 0.000 0.752 708 E HN 0.256 nan 8.360 nan 0.000 0.466 709 Y N 1.996 122.292 120.300 -0.007 0.000 2.145 709 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 709 Y C 1.996 177.901 175.900 0.008 0.000 1.145 709 Y CA 1.654 59.747 58.100 -0.012 0.000 1.148 709 Y CB 0.124 38.582 38.460 -0.004 0.000 0.981 709 Y HN -0.197 nan 8.280 nan 0.000 0.507 710 K N -0.822 119.633 120.400 0.091 0.000 2.057 710 K HA -0.145 4.177 4.320 0.003 0.000 0.207 710 K C 2.043 178.612 176.600 -0.053 0.000 1.049 710 K CA 1.824 58.120 56.287 0.015 0.000 0.931 710 K CB -0.352 32.204 32.500 0.094 0.000 0.714 710 K HN 0.296 nan 8.250 nan 0.000 0.440 711 T N 0.639 115.178 114.554 -0.025 0.000 2.684 711 T HA -0.139 4.213 4.350 0.003 0.000 0.267 711 T C 1.876 176.532 174.700 -0.074 0.000 1.036 711 T CA 1.904 63.985 62.100 -0.033 0.000 1.148 711 T CB -0.325 68.539 68.868 -0.005 0.000 0.863 711 T HN 0.292 nan 8.240 nan 0.000 0.436 712 T N 2.317 116.802 114.554 -0.116 0.000 2.777 712 T HA 0.076 4.428 4.350 0.003 0.000 0.266 712 T C 1.999 176.611 174.700 -0.146 0.000 1.040 712 T CA 0.766 62.781 62.100 -0.141 0.000 1.141 712 T CB -0.400 68.357 68.868 -0.184 0.000 0.868 712 T HN 0.239 nan 8.240 nan 0.000 0.444 713 L N 0.607 121.697 121.223 -0.220 0.000 2.046 713 L HA -0.113 4.228 4.340 0.003 0.000 0.208 713 L C 2.710 179.532 176.870 -0.080 0.000 1.077 713 L CA 1.393 56.166 54.840 -0.113 0.000 0.747 713 L CB -0.471 41.497 42.059 -0.152 0.000 0.896 713 L HN 0.238 nan 8.230 nan 0.000 0.432 714 K N 0.770 121.107 120.400 -0.105 0.000 2.032 714 K HA -0.193 4.128 4.320 0.003 0.000 0.209 714 K C 2.047 178.571 176.600 -0.126 0.000 1.048 714 K CA 1.475 57.691 56.287 -0.119 0.000 0.927 714 K CB -0.079 32.375 32.500 -0.076 0.000 0.712 714 K HN 0.206 nan 8.250 nan 0.000 0.441 715 I N 0.696 121.212 120.570 -0.090 0.000 2.252 715 I HA -0.275 3.897 4.170 0.003 0.000 0.245 715 I C 2.167 178.241 176.117 -0.073 0.000 1.102 715 I CA 1.078 62.333 61.300 -0.075 0.000 1.385 715 I CB -0.208 37.761 38.000 -0.052 0.000 1.064 715 I HN 0.181 nan 8.210 nan 0.000 0.414 716 I N 0.732 121.276 120.570 -0.043 0.000 2.163 716 I HA -0.338 3.833 4.170 0.003 0.000 0.243 716 I C 2.655 178.751 176.117 -0.036 0.000 1.085 716 I CA 1.515 62.832 61.300 0.028 0.000 1.347 716 I CB -0.401 37.685 38.000 0.144 0.000 1.044 716 I HN 0.188 nan 8.210 nan 0.000 0.408 717 K N 0.735 120.972 120.400 -0.271 0.000 2.032 717 K HA -0.256 4.065 4.320 0.003 0.000 0.209 717 K C 2.192 178.590 176.600 -0.336 0.000 1.048 717 K CA 1.717 57.619 56.287 -0.640 0.000 0.927 717 K CB -0.061 31.811 32.500 -1.045 0.000 0.712 717 K HN 0.341 nan 8.250 nan 0.000 0.441 718 Q N -0.558 119.104 119.800 -0.230 0.000 2.170 718 Q HA -0.115 4.227 4.340 0.003 0.000 0.203 718 Q C 2.004 177.933 176.000 -0.118 0.000 0.976 718 Q CA 1.342 57.048 55.803 -0.161 0.000 0.858 718 Q CB -0.056 28.606 28.738 -0.128 0.000 0.907 718 Q HN 0.403 nan 8.270 nan 0.000 0.433 719 A N 0.602 123.367 122.820 -0.092 0.000 1.930 719 A HA -0.142 4.179 4.320 0.003 0.000 0.217 719 A C 1.971 179.540 177.584 -0.026 0.000 1.175 719 A CA 0.987 52.987 52.037 -0.062 0.000 0.627 719 A CB -0.432 18.545 19.000 -0.038 0.000 0.815 719 A HN 0.290 nan 8.150 nan 0.000 0.443 720 I N -0.471 120.103 120.570 0.007 0.000 2.233 720 I HA -0.196 3.976 4.170 0.003 0.000 0.243 720 I C 2.241 178.379 176.117 0.035 0.000 1.093 720 I CA 0.913 62.264 61.300 0.084 0.000 1.380 720 I CB -0.277 37.821 38.000 0.164 0.000 1.067 720 I HN 0.258 nan 8.210 nan 0.000 0.413 721 L N 0.630 121.810 121.223 -0.071 0.000 2.187 721 L HA -0.196 4.145 4.340 0.003 0.000 0.213 721 L C 2.654 179.513 176.870 -0.020 0.000 1.100 721 L CA 1.048 55.833 54.840 -0.091 0.000 0.765 721 L CB -0.592 41.363 42.059 -0.173 0.000 0.904 721 L HN 0.259 nan 8.230 nan 0.000 0.437 722 A N -0.371 122.433 122.820 -0.027 0.000 2.119 722 A HA -0.120 4.202 4.320 0.003 0.000 0.217 722 A C 2.120 179.713 177.584 0.015 0.000 1.153 722 A CA 1.511 53.535 52.037 -0.021 0.000 0.692 722 A CB -0.648 18.312 19.000 -0.066 0.000 0.799 722 A HN 0.487 nan 8.150 nan 0.000 0.458 723 T N -2.163 112.418 114.554 0.044 0.000 3.252 723 T HA 0.100 4.451 4.350 0.003 0.000 0.250 723 T C 0.129 174.925 174.700 0.161 0.000 1.123 723 T CA 0.324 62.478 62.100 0.090 0.000 1.006 723 T CB -0.430 68.528 68.868 0.149 0.000 0.992 723 T HN 0.271 nan 8.240 nan 0.000 0.547 724 D N 0.939 121.419 120.400 0.134 0.000 2.339 724 D HA 0.194 4.836 4.640 0.003 0.000 0.241 724 D C 1.115 177.508 176.300 0.155 0.000 1.183 724 D CA -0.871 53.218 54.000 0.147 0.000 0.859 724 D CB 0.672 41.544 40.800 0.119 0.000 1.067 724 D HN -0.078 nan 8.370 nan 0.000 0.484 725 L N 4.392 125.725 121.223 0.182 0.000 2.103 725 L HA -0.215 4.127 4.340 0.003 0.000 0.215 725 L C 2.222 179.216 176.870 0.206 0.000 1.080 725 L CA 2.175 57.149 54.840 0.223 0.000 0.764 725 L CB -0.862 41.335 42.059 0.230 0.000 0.890 725 L HN 0.634 nan 8.230 nan 0.000 0.435 726 A N -1.116 121.793 122.820 0.149 0.000 1.908 726 A HA -0.196 4.125 4.320 0.003 0.000 0.218 726 A C 2.244 179.868 177.584 0.067 0.000 1.181 726 A CA 1.914 54.014 52.037 0.105 0.000 0.627 726 A CB -0.671 18.385 19.000 0.093 0.000 0.818 726 A HN 0.436 nan 8.150 nan 0.000 0.445 727 L N -2.140 119.128 121.223 0.075 0.000 2.179 727 L HA -0.118 4.223 4.340 0.003 0.000 0.208 727 L C 2.585 179.460 176.870 0.009 0.000 1.096 727 L CA 1.495 56.354 54.840 0.032 0.000 0.779 727 L CB -0.798 41.282 42.059 0.035 0.000 0.922 727 L HN 0.632 nan 8.230 nan 0.000 0.443 728 Y N 1.462 121.734 120.300 -0.046 0.000 2.070 728 Y HA -0.293 4.258 4.550 0.003 0.000 0.280 728 Y C 2.547 178.381 175.900 -0.111 0.000 1.148 728 Y CA 1.609 59.654 58.100 -0.092 0.000 1.125 728 Y CB -0.225 38.188 38.460 -0.079 0.000 0.975 728 Y HN -0.055 nan 8.280 nan 0.000 0.492 729 I N 1.324 121.695 120.570 -0.332 0.000 2.194 729 I HA -0.327 3.845 4.170 0.003 0.000 0.246 729 I C 2.452 178.384 176.117 -0.308 0.000 1.093 729 I CA 1.916 62.979 61.300 -0.395 0.000 1.355 729 I CB -1.419 36.529 38.000 -0.086 0.000 1.046 729 I HN 0.369 nan 8.210 nan 0.000 0.413 730 K N 1.031 121.323 120.400 -0.179 0.000 2.147 730 K HA -0.137 4.185 4.320 0.003 0.000 0.205 730 K C 1.975 178.480 176.600 -0.159 0.000 1.049 730 K CA 1.270 57.482 56.287 -0.124 0.000 0.936 730 K CB 0.146 32.608 32.500 -0.064 0.000 0.722 730 K HN 0.322 nan 8.250 nan 0.000 0.446 731 R N -0.933 119.431 120.500 -0.226 0.000 2.344 731 R HA 0.191 4.533 4.340 0.003 0.000 0.209 731 R C 1.952 178.071 176.300 -0.301 0.000 0.886 731 R CA -0.379 55.603 56.100 -0.197 0.000 1.040 731 R CB 0.151 30.366 30.300 -0.142 0.000 1.114 731 R HN 0.059 nan 8.270 nan 0.000 0.547 732 R N 0.714 120.879 120.500 -0.559 0.000 2.191 732 R HA -0.224 4.117 4.340 0.003 0.000 0.248 732 R C 2.202 178.043 176.300 -0.764 0.000 1.127 732 R CA 2.231 57.797 56.100 -0.891 0.000 0.943 732 R CB -0.904 28.780 30.300 -1.027 0.000 0.891 732 R HN 0.344 nan 8.270 nan 0.000 0.439 733 G N 0.416 108.970 108.800 -0.409 0.000 2.422 733 G HA2 -0.309 3.652 3.960 0.003 0.000 0.218 733 G HA3 -0.309 3.652 3.960 0.003 0.000 0.218 733 G C 1.292 176.156 174.900 -0.061 0.000 1.146 733 G CA 0.822 45.822 45.100 -0.167 0.000 0.769 733 G HN 0.474 nan 8.290 nan 0.000 0.547 734 E N -0.630 119.543 120.200 -0.046 0.000 2.051 734 E HA -0.150 4.202 4.350 0.003 0.000 0.192 734 E C 2.086 178.766 176.600 0.132 0.000 0.991 734 E CA 0.751 57.181 56.400 0.051 0.000 0.799 734 E CB -0.245 29.501 29.700 0.077 0.000 0.748 734 E HN 0.355 nan 8.360 nan 0.000 0.449 735 F N 0.664 120.564 119.950 -0.084 0.000 2.102 735 F HA -0.147 4.381 4.527 0.002 0.000 0.298 735 F C 1.780 177.647 175.800 0.112 0.000 1.105 735 F CA 1.456 59.453 58.000 -0.004 0.000 1.239 735 F CB -0.666 38.270 39.000 -0.107 0.000 0.991 735 F HN 0.045 nan 8.300 nan 0.000 0.474 736 F N 0.263 120.159 119.950 -0.091 0.000 2.171 736 F HA -0.195 4.334 4.527 0.003 0.000 0.300 736 F C 2.447 178.132 175.800 -0.190 0.000 1.090 736 F CA 0.677 58.540 58.000 -0.228 0.000 1.293 736 F CB -0.341 38.585 39.000 -0.123 0.000 1.013 736 F HN -0.024 nan 8.300 nan 0.000 0.486 737 E N 0.709 120.962 120.200 0.090 0.000 2.106 737 E HA -0.152 4.199 4.350 0.003 0.000 0.192 737 E C 2.381 178.987 176.600 0.010 0.000 0.984 737 E CA 0.688 57.108 56.400 0.034 0.000 0.806 737 E CB -0.496 29.229 29.700 0.041 0.000 0.750 737 E HN 0.465 nan 8.360 nan 0.000 0.458 738 L N 0.664 121.911 121.223 0.039 0.000 2.012 738 L HA -0.226 4.116 4.340 0.003 0.000 0.210 738 L C 2.418 179.287 176.870 -0.002 0.000 1.073 738 L CA 0.839 55.723 54.840 0.074 0.000 0.748 738 L CB -0.379 41.815 42.059 0.224 0.000 0.891 738 L HN 0.151 nan 8.230 nan 0.000 0.431 739 I N -0.611 119.858 120.570 -0.168 0.000 2.133 739 I HA -0.264 3.908 4.170 0.003 0.000 0.238 739 I C 2.671 178.644 176.117 -0.240 0.000 1.074 739 I CA 1.306 62.429 61.300 -0.296 0.000 1.342 739 I CB -1.331 36.346 38.000 -0.537 0.000 1.053 739 I HN 0.364 nan 8.210 nan 0.000 0.404 740 R N 1.736 122.106 120.500 -0.217 0.000 2.139 740 R HA -0.186 4.156 4.340 0.003 0.000 0.243 740 R C 1.455 177.696 176.300 -0.100 0.000 1.145 740 R CA 1.464 57.460 56.100 -0.173 0.000 0.976 740 R CB -0.045 30.182 30.300 -0.122 0.000 0.866 740 R HN 0.378 nan 8.270 nan 0.000 0.449 741 K N -0.427 119.938 120.400 -0.060 0.000 2.372 741 K HA 0.128 4.449 4.320 0.003 0.000 0.200 741 K C 0.036 176.629 176.600 -0.011 0.000 1.022 741 K CA -0.025 56.245 56.287 -0.027 0.000 1.125 741 K CB 0.121 32.617 32.500 -0.008 0.000 0.855 741 K HN 0.244 nan 8.250 nan 0.000 0.524 742 N N 1.546 120.236 118.700 -0.017 0.000 2.747 742 N HA -0.245 4.496 4.740 0.003 0.000 0.249 742 N C -0.112 175.427 175.510 0.048 0.000 1.107 742 N CA 0.211 53.271 53.050 0.017 0.000 0.707 742 N CB -0.321 38.172 38.487 0.011 0.000 1.054 742 N HN 0.362 nan 8.380 nan 0.000 0.555 743 Q N -0.438 119.404 119.800 0.069 0.000 2.194 743 Q HA 0.137 4.478 4.340 0.003 0.000 0.214 743 Q C -0.260 175.814 176.000 0.123 0.000 0.838 743 Q CA -0.354 55.493 55.803 0.074 0.000 0.972 743 Q CB 0.418 29.190 28.738 0.056 0.000 1.131 743 Q HN 0.363 nan 8.270 nan 0.000 0.498 744 F N 2.721 122.668 119.950 -0.005 0.000 2.543 744 F HA 0.117 4.646 4.527 0.005 0.000 0.375 744 F C 0.038 175.841 175.800 0.004 0.000 1.075 744 F CA 0.210 58.218 58.000 0.014 0.000 1.225 744 F CB 0.346 39.343 39.000 -0.005 0.000 1.099 744 F HN -0.043 nan 8.300 nan 0.000 0.561 745 N N 7.193 125.517 118.700 -0.627 0.000 2.655 745 N HA 0.069 4.811 4.740 0.003 0.000 0.277 745 N C -0.249 174.953 175.510 -0.513 0.000 1.177 745 N CA -0.619 52.153 53.050 -0.464 0.000 0.882 745 N CB 0.826 39.199 38.487 -0.190 0.000 1.481 745 N HN 0.503 nan 8.380 nan 0.000 0.547 746 L N 2.492 123.391 121.223 -0.541 0.000 2.353 746 L HA -0.044 4.298 4.340 0.003 0.000 0.220 746 L C 2.028 178.793 176.870 -0.175 0.000 1.133 746 L CA 1.327 55.953 54.840 -0.358 0.000 0.798 746 L CB -0.976 40.910 42.059 -0.288 0.000 0.922 746 L HN 0.715 nan 8.230 nan 0.000 0.445 747 E N -0.232 119.882 120.200 -0.144 0.000 2.204 747 E HA -0.184 4.167 4.350 0.003 0.000 0.195 747 E C 0.442 177.008 176.600 -0.057 0.000 0.990 747 E CA 0.450 56.802 56.400 -0.080 0.000 0.821 747 E CB 0.058 29.719 29.700 -0.065 0.000 0.750 747 E HN 0.366 nan 8.360 nan 0.000 0.477 748 D N 0.243 120.602 120.400 -0.068 0.000 2.338 748 D HA 0.017 4.659 4.640 0.003 0.000 0.255 748 D C -1.859 174.444 176.300 0.005 0.000 1.237 748 D CA -2.215 51.772 54.000 -0.022 0.000 0.883 748 D CB 1.288 42.080 40.800 -0.014 0.000 1.087 748 D HN -0.225 nan 8.370 nan 0.000 0.485 749 P HA -0.223 nan 4.420 nan 0.000 0.218 749 P C 0.925 178.258 177.300 0.054 0.000 1.154 749 P CA 1.444 64.564 63.100 0.033 0.000 0.872 749 P CB 0.040 31.764 31.700 0.039 0.000 0.790 750 H N -0.649 118.421 119.070 0.000 0.000 2.357 750 H HA -0.061 4.497 4.556 0.002 0.000 0.301 750 H C 2.035 177.383 175.328 0.033 0.000 1.082 750 H CA 1.659 57.715 56.048 0.013 0.000 1.342 750 H CB -0.275 29.495 29.762 0.013 0.000 1.389 750 H HN 0.129 nan 8.280 nan 0.000 0.511 751 Q N -0.209 119.665 119.800 0.124 0.000 2.119 751 Q HA -0.153 4.189 4.340 0.003 0.000 0.201 751 Q C 2.192 178.239 176.000 0.078 0.000 0.972 751 Q CA 1.347 57.213 55.803 0.105 0.000 0.847 751 Q CB 0.025 28.778 28.738 0.026 0.000 0.903 751 Q HN 0.242 nan 8.270 nan 0.000 0.433 752 K N 1.710 122.125 120.400 0.025 0.000 2.032 752 K HA -0.220 4.102 4.320 0.003 0.000 0.209 752 K C 1.751 178.401 176.600 0.082 0.000 1.048 752 K CA 1.725 58.056 56.287 0.072 0.000 0.927 752 K CB -0.186 32.332 32.500 0.030 0.000 0.712 752 K HN 0.180 nan 8.250 nan 0.000 0.441 753 E N -0.322 119.866 120.200 -0.020 0.000 2.058 753 E HA -0.212 4.139 4.350 0.003 0.000 0.194 753 E C 1.931 178.466 176.600 -0.109 0.000 0.997 753 E CA 1.378 57.728 56.400 -0.083 0.000 0.801 753 E CB -0.188 29.421 29.700 -0.153 0.000 0.746 753 E HN 0.271 nan 8.360 nan 0.000 0.450 754 L N 0.456 121.604 121.223 -0.124 0.000 2.017 754 L HA -0.156 4.186 4.340 0.003 0.000 0.208 754 L C 2.198 178.972 176.870 -0.159 0.000 1.073 754 L CA 1.758 56.518 54.840 -0.133 0.000 0.745 754 L CB -0.844 41.191 42.059 -0.040 0.000 0.894 754 L HN 0.245 nan 8.230 nan 0.000 0.432 755 F N -0.543 119.326 119.950 -0.134 0.000 2.134 755 F HA -0.217 4.311 4.527 0.003 0.000 0.299 755 F C 2.079 177.781 175.800 -0.163 0.000 1.097 755 F CA 1.621 59.529 58.000 -0.153 0.000 1.264 755 F CB -0.372 38.764 39.000 0.227 0.000 1.001 755 F HN 0.047 nan 8.300 nan 0.000 0.479 756 L N -0.018 121.077 121.223 -0.213 0.000 2.012 756 L HA -0.237 4.105 4.340 0.003 0.000 0.210 756 L C 2.869 179.553 176.870 -0.310 0.000 1.073 756 L CA 1.333 56.001 54.840 -0.286 0.000 0.748 756 L CB -1.483 40.512 42.059 -0.106 0.000 0.891 756 L HN 0.272 nan 8.230 nan 0.000 0.431 757 A N 0.050 122.723 122.820 -0.245 0.000 1.884 757 A HA -0.281 4.041 4.320 0.003 0.000 0.219 757 A C 2.311 179.735 177.584 -0.267 0.000 1.197 757 A CA 2.111 54.020 52.037 -0.213 0.000 0.637 757 A CB -0.504 18.396 19.000 -0.167 0.000 0.827 757 A HN 0.319 nan 8.150 nan 0.000 0.450 758 M N -1.344 118.018 119.600 -0.397 0.000 2.080 758 M HA -0.140 4.342 4.480 0.003 0.000 0.260 758 M C 2.176 178.236 176.300 -0.400 0.000 1.068 758 M CA 1.264 56.314 55.300 -0.416 0.000 1.109 758 M CB -1.590 30.564 32.600 -0.743 0.000 1.342 758 M HN 0.415 nan 8.290 nan 0.000 0.405 759 L N 0.719 121.610 121.223 -0.553 0.000 1.997 759 L HA -0.240 4.102 4.340 0.003 0.000 0.216 759 L C 2.427 179.135 176.870 -0.271 0.000 1.074 759 L CA 1.980 56.553 54.840 -0.446 0.000 0.763 759 L CB -0.866 40.851 42.059 -0.570 0.000 0.890 759 L HN 0.238 nan 8.230 nan 0.000 0.434 760 M N -1.258 118.188 119.600 -0.257 0.000 2.088 760 M HA -0.241 4.241 4.480 0.003 0.000 0.256 760 M C 2.200 178.375 176.300 -0.208 0.000 1.071 760 M CA 2.429 57.603 55.300 -0.210 0.000 1.097 760 M CB -1.835 30.657 32.600 -0.180 0.000 1.315 760 M HN 0.307 nan 8.290 nan 0.000 0.406 761 T N 1.129 115.547 114.554 -0.226 0.000 2.684 761 T HA -0.121 4.230 4.350 0.003 0.000 0.267 761 T C 1.884 176.424 174.700 -0.266 0.000 1.036 761 T CA 1.844 63.778 62.100 -0.277 0.000 1.148 761 T CB -0.495 68.088 68.868 -0.475 0.000 0.863 761 T HN 0.521 nan 8.240 nan 0.000 0.436 762 A N 0.548 123.208 122.820 -0.267 0.000 1.917 762 A HA -0.179 4.143 4.320 0.003 0.000 0.219 762 A C 2.717 180.334 177.584 0.055 0.000 1.182 762 A CA 1.843 53.774 52.037 -0.176 0.000 0.633 762 A CB -1.327 17.608 19.000 -0.109 0.000 0.819 762 A HN 0.658 nan 8.150 nan 0.000 0.448 763 C N -1.283 118.004 119.300 -0.021 0.000 2.486 763 C HA -0.026 4.436 4.460 0.003 0.000 0.279 763 C C 2.479 177.456 174.990 -0.021 0.000 1.302 763 C CA 0.898 59.910 59.018 -0.010 0.000 1.720 763 C CB -1.048 26.643 27.740 -0.082 0.000 2.030 763 C HN 0.709 nan 8.230 nan 0.000 0.490 764 D N 0.999 121.356 120.400 -0.071 0.000 2.133 764 D HA -0.111 4.531 4.640 0.003 0.000 0.195 764 D C 1.654 178.075 176.300 0.201 0.000 0.997 764 D CA 1.261 55.277 54.000 0.027 0.000 0.840 764 D CB -0.233 40.561 40.800 -0.009 0.000 0.947 764 D HN 0.438 nan 8.370 nan 0.000 0.452 765 L N 0.387 121.704 121.223 0.157 0.000 2.591 765 L HA 0.080 4.422 4.340 0.003 0.000 0.228 765 L C 2.122 179.160 176.870 0.280 0.000 1.133 765 L CA 0.389 55.379 54.840 0.249 0.000 0.880 765 L CB -0.207 41.971 42.059 0.199 0.000 1.033 765 L HN 0.013 nan 8.230 nan 0.000 0.450 766 S N 0.395 116.229 115.700 0.224 0.000 2.469 766 S HA -0.168 4.303 4.470 0.003 0.000 0.238 766 S C 2.122 176.782 174.600 0.100 0.000 0.998 766 S CA 0.817 59.111 58.200 0.158 0.000 0.957 766 S CB -0.179 63.087 63.200 0.110 0.000 0.764 766 S HN 0.388 nan 8.310 nan 0.000 0.514 767 A N 1.368 124.274 122.820 0.143 0.000 2.076 767 A HA 0.062 4.383 4.320 0.003 0.000 0.220 767 A C 1.967 179.617 177.584 0.110 0.000 1.160 767 A CA 1.245 53.350 52.037 0.113 0.000 0.653 767 A CB -0.767 18.315 19.000 0.137 0.000 0.801 767 A HN 0.577 nan 8.150 nan 0.000 0.455 768 I N 0.380 121.046 120.570 0.160 0.000 3.083 768 I HA -0.113 4.058 4.170 0.003 0.000 0.273 768 I C 2.003 178.154 176.117 0.057 0.000 1.297 768 I CA 1.861 63.270 61.300 0.182 0.000 1.452 768 I CB 0.003 38.163 38.000 0.266 0.000 1.078 768 I HN 0.441 nan 8.210 nan 0.000 0.484 769 T N -3.423 111.101 114.554 -0.051 0.000 3.044 769 T HA 0.226 4.577 4.350 0.003 0.000 0.260 769 T C 0.822 175.470 174.700 -0.087 0.000 1.019 769 T CA -0.518 61.478 62.100 -0.174 0.000 0.921 769 T CB 0.030 68.657 68.868 -0.400 0.000 1.053 769 T HN -0.124 nan 8.240 nan 0.000 0.533 770 K N 2.240 122.631 120.400 -0.014 0.000 2.102 770 K HA 0.469 4.791 4.320 0.003 0.000 0.244 770 K C -2.672 173.936 176.600 0.013 0.000 1.021 770 K CA -2.513 53.773 56.287 -0.001 0.000 0.913 770 K CB 0.159 32.660 32.500 0.000 0.000 1.062 770 K HN 0.083 nan 8.250 nan 0.000 0.485 771 P HA -0.075 nan 4.420 nan 0.000 0.269 771 P C 0.736 178.072 177.300 0.060 0.000 1.217 771 P CA -0.055 63.067 63.100 0.036 0.000 0.783 771 P CB 0.410 32.120 31.700 0.016 0.000 0.898 772 W N 3.806 125.033 121.300 -0.121 0.000 2.335 772 W HA -0.124 4.537 4.660 0.003 0.000 0.311 772 W C -1.333 175.083 176.519 -0.172 0.000 1.213 772 W CA 1.575 58.817 57.345 -0.171 0.000 1.274 772 W CB -1.878 27.463 29.460 -0.199 0.000 1.148 772 W HN 0.397 nan 8.180 nan 0.000 0.498 773 P HA -0.229 nan 4.420 nan 0.000 0.216 773 P C 1.655 178.707 177.300 -0.413 0.000 1.153 773 P CA 2.227 65.096 63.100 -0.384 0.000 0.858 773 P CB -0.328 31.257 31.700 -0.192 0.000 0.789 774 I N -0.919 119.483 120.570 -0.280 0.000 2.163 774 I HA -0.287 3.885 4.170 0.003 0.000 0.240 774 I C 2.689 178.653 176.117 -0.254 0.000 1.081 774 I CA 1.511 62.662 61.300 -0.248 0.000 1.353 774 I CB -0.735 37.180 38.000 -0.142 0.000 1.054 774 I HN -0.055 nan 8.210 nan 0.000 0.407 775 Q N 1.292 120.962 119.800 -0.218 0.000 2.077 775 Q HA -0.318 4.024 4.340 0.003 0.000 0.206 775 Q C 2.102 177.952 176.000 -0.249 0.000 0.989 775 Q CA 2.189 57.908 55.803 -0.140 0.000 0.853 775 Q CB -0.513 28.235 28.738 0.017 0.000 0.907 775 Q HN 0.501 nan 8.270 nan 0.000 0.418 776 Q N -0.309 119.090 119.800 -0.668 0.000 2.061 776 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 776 Q C 2.278 178.072 176.000 -0.342 0.000 0.984 776 Q CA 1.861 57.246 55.803 -0.697 0.000 0.846 776 Q CB -0.199 27.771 28.738 -1.281 0.000 0.902 776 Q HN 0.478 nan 8.270 nan 0.000 0.421 777 R N 0.005 120.281 120.500 -0.372 0.000 2.073 777 R HA -0.138 4.203 4.340 0.003 0.000 0.234 777 R C 2.193 178.364 176.300 -0.216 0.000 1.134 777 R CA 1.674 57.596 56.100 -0.297 0.000 0.952 777 R CB -0.276 29.785 30.300 -0.399 0.000 0.850 777 R HN 0.363 nan 8.270 nan 0.000 0.433 778 I N 0.636 121.091 120.570 -0.192 0.000 2.315 778 I HA -0.212 3.960 4.170 0.003 0.000 0.248 778 I C 2.522 178.484 176.117 -0.258 0.000 1.117 778 I CA 1.049 62.257 61.300 -0.153 0.000 1.404 778 I CB -0.321 37.633 38.000 -0.075 0.000 1.071 778 I HN 0.325 nan 8.210 nan 0.000 0.419 779 A N 0.656 123.358 122.820 -0.196 0.000 1.883 779 A HA -0.225 4.097 4.320 0.003 0.000 0.217 779 A C 2.177 179.564 177.584 -0.328 0.000 1.186 779 A CA 1.637 53.529 52.037 -0.242 0.000 0.624 779 A CB -0.466 18.532 19.000 -0.004 0.000 0.822 779 A HN 0.356 nan 8.150 nan 0.000 0.444 780 E N 0.231 120.299 120.200 -0.219 0.000 2.118 780 E HA -0.173 4.179 4.350 0.003 0.000 0.195 780 E C 2.047 178.463 176.600 -0.306 0.000 0.992 780 E CA 1.025 57.288 56.400 -0.228 0.000 0.804 780 E CB -0.565 29.077 29.700 -0.097 0.000 0.741 780 E HN 0.713 nan 8.360 nan 0.000 0.458 781 L N 0.297 121.360 121.223 -0.267 0.000 2.017 781 L HA -0.164 4.178 4.340 0.003 0.000 0.208 781 L C 2.601 179.220 176.870 -0.419 0.000 1.073 781 L CA 0.893 55.595 54.840 -0.230 0.000 0.745 781 L CB -0.676 41.332 42.059 -0.085 0.000 0.894 781 L HN -0.014 nan 8.230 nan 0.000 0.432 782 V N 0.237 119.742 119.914 -0.682 0.000 2.332 782 V HA -0.312 3.810 4.120 0.003 0.000 0.248 782 V C 2.776 178.154 176.094 -1.192 0.000 1.055 782 V CA 1.883 63.559 62.300 -1.039 0.000 1.038 782 V CB -0.867 30.236 31.823 -1.200 0.000 0.651 782 V HN 0.494 nan 8.190 nan 0.000 0.450 783 A N -0.625 121.588 122.820 -1.012 0.000 1.933 783 A HA -0.233 4.088 4.320 0.003 0.000 0.218 783 A C 2.393 179.192 177.584 -1.308 0.000 1.175 783 A CA 2.488 53.761 52.037 -1.273 0.000 0.628 783 A CB -0.961 17.243 19.000 -1.327 0.000 0.814 783 A HN 0.499 nan 8.150 nan 0.000 0.444 784 T N -0.579 113.522 114.554 -0.754 0.000 2.684 784 T HA -0.179 4.173 4.350 0.003 0.000 0.267 784 T C 1.869 176.487 174.700 -0.136 0.000 1.036 784 T CA 1.679 63.636 62.100 -0.238 0.000 1.148 784 T CB -0.235 68.591 68.868 -0.071 0.000 0.863 784 T HN 0.696 nan 8.240 nan 0.000 0.436 785 E N 0.073 120.132 120.200 -0.236 0.000 2.058 785 E HA -0.115 4.237 4.350 0.003 0.000 0.194 785 E C 1.934 178.566 176.600 0.054 0.000 0.997 785 E CA 1.195 57.542 56.400 -0.089 0.000 0.801 785 E CB -0.230 29.405 29.700 -0.109 0.000 0.746 785 E HN 0.630 nan 8.360 nan 0.000 0.450 786 F N -0.661 119.175 119.950 -0.188 0.000 2.095 786 F HA -0.256 4.272 4.527 0.003 0.000 0.298 786 F C 2.211 178.013 175.800 0.004 0.000 1.104 786 F CA 0.135 58.048 58.000 -0.146 0.000 1.232 786 F CB -0.370 38.470 39.000 -0.266 0.000 0.987 786 F HN 0.235 nan 8.300 nan 0.000 0.475 787 W N 0.952 122.350 121.300 0.164 0.000 2.350 787 W HA -0.192 4.470 4.660 0.003 0.000 0.289 787 W C 2.334 178.882 176.519 0.049 0.000 1.215 787 W CA 1.434 58.826 57.345 0.079 0.000 1.236 787 W CB -1.351 28.135 29.460 0.043 0.000 1.130 787 W HN 0.172 nan 8.180 nan 0.000 0.541 788 E N 0.248 120.608 120.200 0.267 0.000 2.150 788 E HA -0.208 4.143 4.350 0.003 0.000 0.193 788 E C 2.157 178.798 176.600 0.069 0.000 0.985 788 E CA 1.461 57.948 56.400 0.144 0.000 0.814 788 E CB -0.319 29.445 29.700 0.105 0.000 0.752 788 E HN 0.250 nan 8.360 nan 0.000 0.466 789 Q N -0.715 119.130 119.800 0.076 0.000 2.083 789 Q HA -0.082 4.260 4.340 0.003 0.000 0.198 789 Q C 2.119 178.118 176.000 -0.002 0.000 0.969 789 Q CA 1.291 57.068 55.803 -0.043 0.000 0.838 789 Q CB -0.328 28.404 28.738 -0.009 0.000 0.900 789 Q HN 0.438 nan 8.270 nan 0.000 0.436 790 G N 0.961 109.818 108.800 0.095 0.000 2.469 790 G HA2 -0.298 3.663 3.960 0.003 0.000 0.220 790 G HA3 -0.298 3.663 3.960 0.003 0.000 0.220 790 G C 0.986 175.934 174.900 0.081 0.000 1.136 790 G CA 1.174 46.337 45.100 0.105 0.000 0.759 790 G HN 0.360 nan 8.290 nan 0.000 0.562 791 D N 0.298 120.743 120.400 0.074 0.000 2.092 791 D HA -0.095 4.547 4.640 0.003 0.000 0.193 791 D C 2.550 178.879 176.300 0.048 0.000 0.994 791 D CA 0.559 54.591 54.000 0.053 0.000 0.828 791 D CB -0.316 40.514 40.800 0.049 0.000 0.963 791 D HN 0.085 nan 8.370 nan 0.000 0.450 792 L N 1.291 122.522 121.223 0.013 0.000 2.079 792 L HA -0.156 4.185 4.340 0.003 0.000 0.210 792 L C 2.196 179.175 176.870 0.183 0.000 1.081 792 L CA 1.492 56.353 54.840 0.035 0.000 0.752 792 L CB -1.025 40.886 42.059 -0.246 0.000 0.896 792 L HN 0.114 nan 8.230 nan 0.000 0.433 793 E N -1.261 119.035 120.200 0.161 0.000 2.152 793 E HA -0.157 4.195 4.350 0.003 0.000 0.192 793 E C 2.330 179.004 176.600 0.122 0.000 0.983 793 E CA 0.562 57.081 56.400 0.199 0.000 0.818 793 E CB -0.001 29.796 29.700 0.163 0.000 0.758 793 E HN 0.384 nan 8.360 nan 0.000 0.467 794 R N -0.131 120.423 120.500 0.089 0.000 2.092 794 R HA -0.058 4.284 4.340 0.003 0.000 0.231 794 R C 2.049 178.385 176.300 0.060 0.000 1.119 794 R CA 1.732 57.870 56.100 0.062 0.000 0.970 794 R CB 0.026 30.354 30.300 0.047 0.000 0.864 794 R HN 0.174 nan 8.270 nan 0.000 0.440 795 T N -0.486 114.111 114.554 0.072 0.000 3.021 795 T HA -0.021 4.331 4.350 0.003 0.000 0.245 795 T C 1.953 176.697 174.700 0.073 0.000 1.028 795 T CA 0.847 62.985 62.100 0.063 0.000 1.139 795 T CB -0.098 68.803 68.868 0.055 0.000 0.884 795 T HN 0.189 nan 8.240 nan 0.000 0.457 796 V N 0.535 120.516 119.914 0.113 0.000 2.379 796 V HA 0.210 4.332 4.120 0.003 0.000 0.243 796 V C 2.019 178.155 176.094 0.069 0.000 1.035 796 V CA 1.100 63.466 62.300 0.110 0.000 1.035 796 V CB -0.926 31.016 31.823 0.198 0.000 0.673 796 V HN 0.420 nan 8.190 nan 0.000 0.457 797 L N -0.796 120.478 121.223 0.086 0.000 2.513 797 L HA 0.300 4.641 4.340 0.003 0.000 0.222 797 L C 1.393 178.285 176.870 0.037 0.000 1.096 797 L CA 0.449 55.314 54.840 0.042 0.000 0.857 797 L CB -0.459 41.627 42.059 0.045 0.000 1.026 797 L HN 0.397 nan 8.230 nan 0.000 0.469 798 Q N 1.211 121.039 119.800 0.047 0.000 2.463 798 Q HA -0.200 4.142 4.340 0.003 0.000 0.299 798 Q C -0.552 175.467 176.000 0.031 0.000 1.353 798 Q CA 0.576 56.400 55.803 0.035 0.000 0.828 798 Q CB -1.077 27.674 28.738 0.023 0.000 1.157 798 Q HN 0.605 nan 8.270 nan 0.000 0.436 799 Q N -1.016 118.808 119.800 0.040 0.000 2.458 799 Q HA 0.511 4.853 4.340 0.003 0.000 0.282 799 Q C -0.573 175.448 176.000 0.036 0.000 1.106 799 Q CA -1.205 54.618 55.803 0.033 0.000 0.814 799 Q CB 1.226 29.984 28.738 0.034 0.000 1.425 799 Q HN -0.016 nan 8.270 nan 0.000 0.437 800 Q N 2.874 122.690 119.800 0.027 0.000 2.307 800 Q HA 0.210 4.551 4.340 0.003 0.000 0.261 800 Q C -2.026 173.993 176.000 0.032 0.000 1.051 800 Q CA -1.296 54.523 55.803 0.027 0.000 0.911 800 Q CB 0.543 29.293 28.738 0.019 0.000 1.227 800 Q HN 0.400 nan 8.270 nan 0.000 0.418 801 P HA 0.040 nan 4.420 nan 0.000 0.269 801 P C 0.265 177.586 177.300 0.034 0.000 1.209 801 P CA -0.148 62.979 63.100 0.045 0.000 0.776 801 P CB 0.543 32.282 31.700 0.066 0.000 0.876 802 I N 0.176 120.756 120.570 0.017 0.000 2.692 802 I HA 0.131 4.303 4.170 0.003 0.000 0.284 802 I C -1.371 174.758 176.117 0.020 0.000 1.159 802 I CA -2.029 59.274 61.300 0.004 0.000 1.423 802 I CB 0.038 38.024 38.000 -0.024 0.000 1.380 802 I HN 0.140 nan 8.210 nan 0.000 0.580 803 P HA -0.311 nan 4.420 nan 0.000 0.218 803 P C 1.715 179.064 177.300 0.082 0.000 1.154 803 P CA 1.910 65.042 63.100 0.053 0.000 0.872 803 P CB -0.099 31.622 31.700 0.036 0.000 0.790 804 M N -2.513 117.101 119.600 0.024 0.000 2.260 804 M HA -0.158 4.324 4.480 0.003 0.000 0.261 804 M C 1.737 178.078 176.300 0.069 0.000 1.066 804 M CA 1.854 57.157 55.300 0.006 0.000 1.082 804 M CB -0.253 32.266 32.600 -0.135 0.000 1.388 804 M HN -0.093 nan 8.290 nan 0.000 0.419 805 M N -0.861 118.786 119.600 0.078 0.000 2.306 805 M HA 0.144 4.626 4.480 0.003 0.000 0.292 805 M C -0.480 175.996 176.300 0.294 0.000 1.018 805 M CA -0.036 55.348 55.300 0.141 0.000 1.007 805 M CB 0.730 33.329 32.600 -0.002 0.000 1.510 805 M HN -0.078 nan 8.290 nan 0.000 0.537 806 D N 0.578 121.138 120.400 0.267 0.000 2.280 806 D HA 0.142 4.784 4.640 0.003 0.000 0.243 806 D C 0.898 177.291 176.300 0.155 0.000 1.129 806 D CA -0.075 54.036 54.000 0.185 0.000 0.848 806 D CB 1.068 41.922 40.800 0.091 0.000 1.107 806 D HN 0.367 nan 8.370 nan 0.000 0.471 807 R N 2.882 123.288 120.500 -0.156 0.000 2.235 807 R HA 0.013 4.355 4.340 0.003 0.000 0.213 807 R C 0.898 176.922 176.300 -0.460 0.000 1.059 807 R CA 0.446 56.046 56.100 -0.833 0.000 0.997 807 R CB -0.128 29.591 30.300 -0.968 0.000 0.884 807 R HN 0.232 nan 8.270 nan 0.000 0.462 808 N N 1.772 120.349 118.700 -0.204 0.000 2.309 808 N HA -0.099 4.642 4.740 0.003 0.000 0.182 808 N C 0.262 175.729 175.510 -0.072 0.000 1.018 808 N CA 1.159 54.134 53.050 -0.124 0.000 0.876 808 N CB 0.071 38.518 38.487 -0.066 0.000 0.972 808 N HN 0.384 nan 8.380 nan 0.000 0.434 809 K N 1.819 122.206 120.400 -0.021 0.000 2.994 809 K HA 0.157 4.479 4.320 0.003 0.000 0.231 809 K C 1.458 178.116 176.600 0.098 0.000 1.174 809 K CA -0.297 56.013 56.287 0.038 0.000 1.221 809 K CB 0.496 33.036 32.500 0.066 0.000 1.166 809 K HN 0.102 nan 8.250 nan 0.000 0.453 810 R N 0.547 121.063 120.500 0.027 0.000 2.127 810 R HA -0.192 4.150 4.340 0.003 0.000 0.238 810 R C 0.084 176.492 176.300 0.180 0.000 1.134 810 R CA 1.996 58.186 56.100 0.151 0.000 0.975 810 R CB -0.364 29.859 30.300 -0.128 0.000 0.865 810 R HN 0.208 nan 8.270 nan 0.000 0.447 811 D N 1.148 121.606 120.400 0.096 0.000 2.221 811 D HA -0.145 4.497 4.640 0.003 0.000 0.204 811 D C 1.168 177.528 176.300 0.101 0.000 0.982 811 D CA 1.294 55.348 54.000 0.090 0.000 0.857 811 D CB -0.144 40.689 40.800 0.055 0.000 0.934 811 D HN 0.550 nan 8.370 nan 0.000 0.475 812 E N -0.380 119.881 120.200 0.101 0.000 2.489 812 E HA 0.075 4.427 4.350 0.003 0.000 0.193 812 E C 1.676 178.310 176.600 0.056 0.000 1.057 812 E CA -0.272 56.174 56.400 0.077 0.000 0.866 812 E CB 0.114 29.855 29.700 0.069 0.000 0.916 812 E HN 0.291 nan 8.360 nan 0.000 0.500 813 L N 1.284 122.549 121.223 0.069 0.000 2.012 813 L HA -0.122 4.219 4.340 0.003 0.000 0.210 813 L C -0.953 175.805 176.870 -0.187 0.000 1.073 813 L CA 1.739 56.555 54.840 -0.041 0.000 0.748 813 L CB -0.559 41.499 42.059 -0.002 0.000 0.891 813 L HN 0.074 nan 8.230 nan 0.000 0.431 814 P HA -0.245 nan 4.420 nan 0.000 0.213 814 P C 1.197 178.491 177.300 -0.009 0.000 1.170 814 P CA 1.982 65.110 63.100 0.047 0.000 0.898 814 P CB -0.192 31.693 31.700 0.310 0.000 0.787 815 K N -0.570 119.855 120.400 0.042 0.000 2.113 815 K HA -0.178 4.143 4.320 0.003 0.000 0.208 815 K C 1.830 178.433 176.600 0.004 0.000 1.047 815 K CA 1.667 57.978 56.287 0.039 0.000 0.928 815 K CB -1.165 31.362 32.500 0.046 0.000 0.716 815 K HN -0.057 nan 8.250 nan 0.000 0.446 816 L N 1.583 122.785 121.223 -0.035 0.000 2.056 816 L HA -0.097 4.244 4.340 0.003 0.000 0.207 816 L C 2.622 179.464 176.870 -0.047 0.000 1.078 816 L CA 1.637 56.457 54.840 -0.034 0.000 0.749 816 L CB -0.921 41.112 42.059 -0.043 0.000 0.901 816 L HN 0.329 nan 8.230 nan 0.000 0.433 817 Q N -0.856 118.816 119.800 -0.214 0.000 2.119 817 Q HA -0.094 4.247 4.340 0.003 0.000 0.201 817 Q C 2.388 178.371 176.000 -0.030 0.000 0.972 817 Q CA 1.139 56.776 55.803 -0.276 0.000 0.847 817 Q CB -0.358 27.745 28.738 -1.059 0.000 0.903 817 Q HN 0.347 nan 8.270 nan 0.000 0.433 818 V N 0.187 120.101 119.914 0.001 0.000 2.295 818 V HA -0.204 3.918 4.120 0.003 0.000 0.246 818 V C 2.338 178.498 176.094 0.111 0.000 1.049 818 V CA 1.983 64.343 62.300 0.100 0.000 1.024 818 V CB -1.250 30.638 31.823 0.109 0.000 0.648 818 V HN 0.430 nan 8.190 nan 0.000 0.447 819 G N -0.660 108.203 108.800 0.105 0.000 2.440 819 G HA2 -0.340 3.621 3.960 0.003 0.000 0.218 819 G HA3 -0.340 3.621 3.960 0.003 0.000 0.218 819 G C 1.544 176.577 174.900 0.223 0.000 1.154 819 G CA 1.152 46.331 45.100 0.131 0.000 0.767 819 G HN 0.461 nan 8.290 nan 0.000 0.552 820 F N 1.555 121.550 119.950 0.075 0.000 2.069 820 F HA -0.060 4.469 4.527 0.003 0.000 0.298 820 F C 2.485 178.368 175.800 0.138 0.000 1.113 820 F CA 1.226 59.294 58.000 0.113 0.000 1.214 820 F CB -0.502 38.521 39.000 0.038 0.000 0.978 820 F HN 0.130 nan 8.300 nan 0.000 0.474 821 I N 0.211 120.751 120.570 -0.050 0.000 2.127 821 I HA -0.326 3.846 4.170 0.003 0.000 0.241 821 I C 2.222 178.297 176.117 -0.070 0.000 1.075 821 I CA 1.707 62.917 61.300 -0.151 0.000 1.334 821 I CB -0.624 37.400 38.000 0.040 0.000 1.040 821 I HN 0.109 nan 8.210 nan 0.000 0.405 822 D N 0.466 120.892 120.400 0.043 0.000 2.092 822 D HA -0.226 4.415 4.640 0.003 0.000 0.193 822 D C 1.929 178.304 176.300 0.126 0.000 0.994 822 D CA 1.474 55.522 54.000 0.081 0.000 0.828 822 D CB -0.402 40.463 40.800 0.108 0.000 0.963 822 D HN 0.235 nan 8.370 nan 0.000 0.450 823 F N 0.638 120.595 119.950 0.011 0.000 2.206 823 F HA -0.105 4.424 4.527 0.003 0.000 0.298 823 F C 1.973 177.808 175.800 0.058 0.000 1.090 823 F CA 0.916 58.943 58.000 0.045 0.000 1.323 823 F CB -0.015 39.029 39.000 0.074 0.000 1.028 823 F HN -0.202 nan 8.300 nan 0.000 0.492 824 V N -1.885 117.941 119.914 -0.147 0.000 2.721 824 V HA -0.107 4.015 4.120 0.003 0.000 0.236 824 V C 2.312 178.281 176.094 -0.208 0.000 1.116 824 V CA 1.259 63.424 62.300 -0.224 0.000 1.148 824 V CB -0.237 31.483 31.823 -0.171 0.000 0.886 824 V HN 0.372 nan 8.190 nan 0.000 0.490 825 C N 0.106 119.213 119.300 -0.322 0.000 2.544 825 C HA -0.079 4.383 4.460 0.003 0.000 0.280 825 C C 3.194 178.150 174.990 -0.057 0.000 1.295 825 C CA 1.519 60.399 59.018 -0.230 0.000 1.702 825 C CB -0.854 26.775 27.740 -0.184 0.000 2.090 825 C HN 0.674 nan 8.230 nan 0.000 0.493 826 T N -0.088 114.458 114.554 -0.012 0.000 2.720 826 T HA -0.296 4.056 4.350 0.003 0.000 0.268 826 T C 1.834 176.527 174.700 -0.011 0.000 1.037 826 T CA 2.055 64.180 62.100 0.041 0.000 1.144 826 T CB -0.481 68.400 68.868 0.022 0.000 0.864 826 T HN 0.642 nan 8.240 nan 0.000 0.444 827 Q N -0.490 119.267 119.800 -0.072 0.000 2.170 827 Q HA -0.043 4.299 4.340 0.003 0.000 0.203 827 Q C 2.185 178.056 176.000 -0.215 0.000 0.976 827 Q CA 1.373 57.048 55.803 -0.213 0.000 0.858 827 Q CB -0.200 28.399 28.738 -0.232 0.000 0.907 827 Q HN 0.540 nan 8.270 nan 0.000 0.433 828 L N -0.805 120.409 121.223 -0.016 0.000 2.023 828 L HA -0.122 4.219 4.340 0.003 0.000 0.205 828 L C 1.593 178.410 176.870 -0.087 0.000 1.073 828 L CA 1.762 56.630 54.840 0.047 0.000 0.745 828 L CB -0.744 41.193 42.059 -0.204 0.000 0.900 828 L HN 0.219 nan 8.230 nan 0.000 0.435 829 Y N 0.183 120.495 120.300 0.020 0.000 2.352 829 Y HA -0.166 4.386 4.550 0.003 0.000 0.292 829 Y C 2.519 178.415 175.900 -0.007 0.000 1.136 829 Y CA 1.262 59.352 58.100 -0.016 0.000 1.227 829 Y CB -0.307 38.105 38.460 -0.080 0.000 0.991 829 Y HN 0.335 nan 8.280 nan 0.000 0.545 830 E N 0.183 120.438 120.200 0.092 0.000 2.085 830 E HA -0.243 4.109 4.350 0.003 0.000 0.194 830 E C 2.379 179.039 176.600 0.099 0.000 0.994 830 E CA 1.022 57.458 56.400 0.060 0.000 0.801 830 E CB -0.205 29.483 29.700 -0.020 0.000 0.743 830 E HN 0.511 nan 8.360 nan 0.000 0.453 831 A N 0.962 123.796 122.820 0.024 0.000 1.897 831 A HA -0.110 4.212 4.320 0.003 0.000 0.215 831 A C 2.116 179.774 177.584 0.123 0.000 1.181 831 A CA 0.707 52.747 52.037 0.005 0.000 0.620 831 A CB -0.451 18.511 19.000 -0.064 0.000 0.821 831 A HN 0.231 nan 8.150 nan 0.000 0.443 832 L N 0.049 121.399 121.223 0.212 0.000 2.127 832 L HA -0.111 4.230 4.340 0.003 0.000 0.211 832 L C 2.227 179.206 176.870 0.182 0.000 1.089 832 L CA 2.640 57.635 54.840 0.259 0.000 0.757 832 L CB -0.864 41.337 42.059 0.237 0.000 0.899 832 L HN 0.344 nan 8.230 nan 0.000 0.434 833 T N -1.655 112.978 114.554 0.132 0.000 2.951 833 T HA -0.115 4.236 4.350 0.003 0.000 0.268 833 T C 1.701 176.396 174.700 -0.008 0.000 1.073 833 T CA 1.146 63.287 62.100 0.069 0.000 1.134 833 T CB -0.380 68.528 68.868 0.067 0.000 0.884 833 T HN 0.497 nan 8.240 nan 0.000 0.479 834 H N 0.286 119.347 119.070 -0.016 0.000 2.389 834 H HA 0.035 4.593 4.556 0.003 0.000 0.299 834 H C 2.410 177.712 175.328 -0.044 0.000 1.081 834 H CA 1.072 57.086 56.048 -0.056 0.000 1.345 834 H CB -0.184 29.502 29.762 -0.126 0.000 1.393 834 H HN 0.192 nan 8.280 nan 0.000 0.520 835 V N -0.050 119.908 119.914 0.072 0.000 2.427 835 V HA -0.116 4.005 4.120 0.003 0.000 0.248 835 V C 1.029 177.183 176.094 0.101 0.000 1.051 835 V CA 1.248 63.581 62.300 0.054 0.000 1.048 835 V CB -0.041 31.832 31.823 0.083 0.000 0.666 835 V HN 0.157 nan 8.190 nan 0.000 0.456 836 S N -1.492 114.275 115.700 0.112 0.000 2.609 836 S HA 0.235 4.707 4.470 0.003 0.000 0.250 836 S C 0.590 175.238 174.600 0.079 0.000 1.112 836 S CA -0.574 57.688 58.200 0.103 0.000 1.102 836 S CB 1.000 64.288 63.200 0.147 0.000 1.124 836 S HN 0.453 nan 8.310 nan 0.000 0.460 837 E N 2.595 122.819 120.200 0.040 0.000 2.200 837 E HA -0.274 4.078 4.350 0.003 0.000 0.211 837 E C 0.425 177.066 176.600 0.068 0.000 1.048 837 E CA 2.049 58.460 56.400 0.018 0.000 0.851 837 E CB 0.035 29.730 29.700 -0.007 0.000 0.747 837 E HN 0.716 nan 8.360 nan 0.000 0.462 838 D N -0.831 119.625 120.400 0.094 0.000 2.363 838 D HA -0.046 4.596 4.640 0.003 0.000 0.226 838 D C 1.068 177.471 176.300 0.171 0.000 1.020 838 D CA 0.320 54.403 54.000 0.139 0.000 0.892 838 D CB -0.053 40.829 40.800 0.137 0.000 0.900 838 D HN 0.266 nan 8.370 nan 0.000 0.531 839 C N 0.490 119.849 119.300 0.099 0.000 2.626 839 C HA 0.056 4.518 4.460 0.003 0.000 0.266 839 C C 2.164 177.036 174.990 -0.197 0.000 1.317 839 C CA -0.846 58.121 59.018 -0.084 0.000 1.716 839 C CB -1.791 25.960 27.740 0.018 0.000 1.819 839 C HN 0.270 nan 8.230 nan 0.000 0.578 840 F N 3.840 123.689 119.950 -0.168 0.000 2.115 840 F HA -0.132 4.397 4.527 0.002 0.000 0.300 840 F C -0.752 174.909 175.800 -0.232 0.000 1.092 840 F CA 1.787 59.691 58.000 -0.161 0.000 1.245 840 F CB -1.633 37.306 39.000 -0.100 0.000 0.995 840 F HN 0.161 nan 8.300 nan 0.000 0.481 841 P HA -0.205 nan 4.420 nan 0.000 0.217 841 P C 2.021 178.929 177.300 -0.654 0.000 1.148 841 P CA 1.742 64.517 63.100 -0.541 0.000 0.828 841 P CB -0.206 31.347 31.700 -0.245 0.000 0.783 842 L N -1.834 118.912 121.223 -0.795 0.000 2.056 842 L HA -0.154 4.188 4.340 0.003 0.000 0.207 842 L C 2.329 178.780 176.870 -0.698 0.000 1.078 842 L CA 1.030 55.422 54.840 -0.746 0.000 0.749 842 L CB -0.920 40.699 42.059 -0.733 0.000 0.901 842 L HN 0.025 nan 8.230 nan 0.000 0.433 843 L N -0.298 120.597 121.223 -0.547 0.000 2.131 843 L HA -0.138 4.203 4.340 0.003 0.000 0.206 843 L C 2.021 178.622 176.870 -0.449 0.000 1.087 843 L CA 1.665 56.287 54.840 -0.363 0.000 0.767 843 L CB -0.564 41.407 42.059 -0.146 0.000 0.917 843 L HN 0.127 nan 8.230 nan 0.000 0.441 844 D N -0.400 119.518 120.400 -0.803 0.000 2.092 844 D HA -0.160 4.481 4.640 0.003 0.000 0.193 844 D C 2.145 178.234 176.300 -0.352 0.000 0.994 844 D CA 1.557 55.159 54.000 -0.664 0.000 0.828 844 D CB -0.464 39.794 40.800 -0.904 0.000 0.963 844 D HN 0.419 nan 8.370 nan 0.000 0.450 845 G N -0.032 108.554 108.800 -0.356 0.000 2.440 845 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 845 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 845 G C 2.089 176.893 174.900 -0.160 0.000 1.154 845 G CA 1.140 46.108 45.100 -0.219 0.000 0.767 845 G HN 0.484 nan 8.290 nan 0.000 0.552 846 C N 0.379 119.546 119.300 -0.221 0.000 2.429 846 C HA 0.067 4.529 4.460 0.003 0.000 0.277 846 C C 3.002 177.967 174.990 -0.041 0.000 1.262 846 C CA 1.211 60.157 59.018 -0.119 0.000 1.733 846 C CB -0.870 26.779 27.740 -0.150 0.000 2.010 846 C HN 0.490 nan 8.230 nan 0.000 0.483 847 R N 0.291 120.745 120.500 -0.075 0.000 2.092 847 R HA -0.053 4.289 4.340 0.003 0.000 0.231 847 R C 2.417 178.693 176.300 -0.039 0.000 1.119 847 R CA 1.354 57.432 56.100 -0.037 0.000 0.970 847 R CB -0.197 30.080 30.300 -0.039 0.000 0.864 847 R HN 0.581 nan 8.270 nan 0.000 0.440 848 K N 0.208 120.568 120.400 -0.066 0.000 2.057 848 K HA -0.071 4.251 4.320 0.003 0.000 0.207 848 K C 1.694 178.240 176.600 -0.091 0.000 1.049 848 K CA 1.172 57.409 56.287 -0.082 0.000 0.931 848 K CB -0.046 32.405 32.500 -0.081 0.000 0.714 848 K HN 0.125 nan 8.250 nan 0.000 0.440 849 N N 0.779 119.476 118.700 -0.006 0.000 2.309 849 N HA -0.134 4.608 4.740 0.003 0.000 0.182 849 N C 1.647 177.233 175.510 0.126 0.000 1.018 849 N CA 0.757 53.854 53.050 0.078 0.000 0.876 849 N CB -0.053 38.588 38.487 0.257 0.000 0.972 849 N HN 0.199 nan 8.380 nan 0.000 0.434 850 R N 1.290 121.859 120.500 0.115 0.000 2.073 850 R HA -0.073 4.269 4.340 0.003 0.000 0.234 850 R C 1.862 178.193 176.300 0.052 0.000 1.134 850 R CA 1.262 57.447 56.100 0.142 0.000 0.952 850 R CB 0.041 30.396 30.300 0.091 0.000 0.850 850 R HN 0.348 nan 8.270 nan 0.000 0.433 851 Q N 0.011 119.781 119.800 -0.050 0.000 2.096 851 Q HA -0.171 4.170 4.340 0.003 0.000 0.204 851 Q C 2.097 177.971 176.000 -0.210 0.000 0.982 851 Q CA 1.282 57.021 55.803 -0.107 0.000 0.850 851 Q CB -0.021 28.640 28.738 -0.129 0.000 0.901 851 Q HN 0.148 nan 8.270 nan 0.000 0.422 852 K N 0.172 120.320 120.400 -0.420 0.000 2.025 852 K HA -0.137 4.184 4.320 0.003 0.000 0.207 852 K C 1.736 177.975 176.600 -0.602 0.000 1.049 852 K CA 1.151 56.926 56.287 -0.854 0.000 0.933 852 K CB -0.387 30.986 32.500 -1.879 0.000 0.714 852 K HN 0.367 nan 8.250 nan 0.000 0.438 853 W N 1.686 122.842 121.300 -0.239 0.000 2.358 853 W HA -0.207 4.455 4.660 0.003 0.000 0.303 853 W C 2.570 179.084 176.519 -0.009 0.000 1.208 853 W CA 0.724 58.076 57.345 0.011 0.000 1.274 853 W CB -0.238 29.302 29.460 0.134 0.000 1.138 853 W HN 0.213 nan 8.180 nan 0.000 0.515 854 Q N 0.949 120.857 119.800 0.179 0.000 2.170 854 Q HA -0.132 4.210 4.340 0.003 0.000 0.203 854 Q C 2.063 178.096 176.000 0.053 0.000 0.976 854 Q CA 2.174 58.042 55.803 0.108 0.000 0.858 854 Q CB -0.619 28.157 28.738 0.064 0.000 0.907 854 Q HN 0.185 nan 8.270 nan 0.000 0.433 855 A N -0.056 122.755 122.820 -0.014 0.000 1.898 855 A HA -0.086 4.235 4.320 0.003 0.000 0.216 855 A C 2.062 179.653 177.584 0.012 0.000 1.181 855 A CA 1.250 53.265 52.037 -0.037 0.000 0.620 855 A CB -0.637 18.291 19.000 -0.121 0.000 0.819 855 A HN 0.447 nan 8.150 nan 0.000 0.442 856 L N -0.815 120.441 121.223 0.055 0.000 2.141 856 L HA -0.123 4.218 4.340 0.003 0.000 0.209 856 L C 2.903 179.862 176.870 0.147 0.000 1.094 856 L CA 0.772 55.690 54.840 0.130 0.000 0.763 856 L CB -0.369 41.838 42.059 0.247 0.000 0.908 856 L HN 0.430 nan 8.230 nan 0.000 0.437 857 A N -0.083 122.829 122.820 0.153 0.000 2.121 857 A HA -0.153 4.169 4.320 0.003 0.000 0.218 857 A C 1.690 179.323 177.584 0.082 0.000 1.154 857 A CA 1.267 53.379 52.037 0.125 0.000 0.679 857 A CB -0.280 18.793 19.000 0.122 0.000 0.795 857 A HN 0.529 nan 8.150 nan 0.000 0.458 858 E N -1.233 119.006 120.200 0.065 0.000 2.548 858 E HA 0.340 4.691 4.350 0.003 0.000 0.206 858 E C -0.336 176.289 176.600 0.041 0.000 1.005 858 E CA -0.366 56.061 56.400 0.045 0.000 0.951 858 E CB 0.264 29.982 29.700 0.031 0.000 1.035 858 E HN 0.487 nan 8.360 nan 0.000 0.470 859 Q N 0.000 119.833 119.800 0.055 0.000 2.315 859 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 859 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 859 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 859 Q HN 0.000 nan 8.270 nan 0.000 0.481