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 3bx3_1_B DATA FIRST_RESID 586 DATA SEQUENCE DILGSKAADA IFEETKDYTV ELMTDSFGNY LIQKLLEEVT TEQRIVLTKI DATA SEQUENCE SSPHFVEISL NPHGCRALQK LIECIKTDEE AQIVVDSLRP YTVQLSKDLN DATA SEQUENCE GNHVIQKCLQ RLKPENFQFI FDAISDSCID IATHRHGCRV LQRCLDHGTT DATA SEQUENCE EQCDNLCDKL LALVDKLTLD PFGNYVVQYI ITKEAEKNKY DYTHKIVHLL DATA SEQUENCE KPRAIELSIH KFGSNVIEKI LKTAIVSEPM ILEILNNGGE TGIQSLLNDS DATA SEQUENCE YGNYVLQTAL DISHKQNDYL YKRLSEIVAP LLVGPIRNTP HGKRIIGMLH 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 586 D HA 0.000 nan 4.640 nan 0.000 0.175 586 D C 0.000 176.317 176.300 0.028 0.000 2.045 586 D CA 0.000 54.021 54.000 0.034 0.000 0.868 586 D CB 0.000 40.812 40.800 0.021 0.000 0.688 587 I N -2.335 118.251 120.570 0.026 0.000 8.673 587 I HA 0.345 4.515 4.170 0.001 0.000 0.126 587 I C 1.160 177.293 176.117 0.026 0.000 1.860 587 I CA -0.253 61.061 61.300 0.022 0.000 2.038 587 I CB -2.269 35.742 38.000 0.017 0.000 3.874 587 I HN 2.452 nan 8.210 nan 0.000 0.169 588 L N 3.612 124.849 121.223 0.024 0.000 2.510 588 L HA 0.748 5.088 4.340 0.001 0.000 0.300 588 L C 1.728 178.611 176.870 0.022 0.000 1.283 588 L CA 0.686 55.540 54.840 0.023 0.000 0.834 588 L CB -0.002 42.068 42.059 0.018 0.000 1.085 588 L HN 3.115 nan 8.230 nan 0.000 0.545 589 G N 0.026 108.838 108.800 0.020 0.000 3.748 589 G HA2 0.467 4.427 3.960 0.001 0.000 0.292 589 G HA3 0.467 4.427 3.960 0.001 0.000 0.292 589 G C 0.514 175.423 174.900 0.014 0.000 3.340 589 G CA 0.856 45.968 45.100 0.020 0.000 0.603 589 G HN 1.542 nan 8.290 nan 0.000 0.290 590 S N 0.769 116.475 115.700 0.009 0.000 2.380 590 S HA -0.146 4.324 4.470 0.001 0.000 0.229 590 S C 2.029 176.630 174.600 0.001 0.000 1.043 590 S CA 2.009 60.210 58.200 0.003 0.000 1.038 590 S CB 0.075 63.276 63.200 0.002 0.000 0.872 590 S HN 0.352 nan 8.310 nan 0.000 0.456 591 K N -0.699 119.706 120.400 0.009 0.000 2.438 591 K HA 0.536 4.856 4.320 0.001 0.000 0.206 591 K C 1.211 177.825 176.600 0.024 0.000 1.081 591 K CA 0.581 56.875 56.287 0.012 0.000 1.053 591 K CB 0.436 32.943 32.500 0.011 0.000 0.908 591 K HN 0.259 nan 8.250 nan 0.000 0.556 592 A N 0.233 123.070 122.820 0.027 0.000 1.984 592 A HA 0.245 4.566 4.320 0.001 0.000 0.214 592 A C 1.896 179.514 177.584 0.055 0.000 1.173 592 A CA 1.036 53.096 52.037 0.038 0.000 0.673 592 A CB -0.197 18.823 19.000 0.033 0.000 0.830 592 A HN 0.160 nan 8.150 nan 0.000 0.453 593 A N -0.112 122.738 122.820 0.050 0.000 2.255 593 A HA 0.068 4.388 4.320 0.001 0.000 0.206 593 A C 1.073 178.711 177.584 0.090 0.000 1.193 593 A CA 1.150 53.228 52.037 0.070 0.000 0.794 593 A CB -0.360 18.665 19.000 0.042 0.000 0.794 593 A HN 0.397 nan 8.150 nan 0.000 0.481 594 D N -0.037 120.410 120.400 0.079 0.000 2.277 594 D HA 0.146 4.786 4.640 0.001 0.000 0.209 594 D C 2.111 178.523 176.300 0.185 0.000 0.970 594 D CA 1.114 55.182 54.000 0.114 0.000 0.874 594 D CB -0.206 40.629 40.800 0.058 0.000 0.982 594 D HN 0.381 nan 8.370 nan 0.000 0.504 595 A N 1.437 124.332 122.820 0.125 0.000 1.822 595 A HA -0.098 4.223 4.320 0.001 0.000 0.214 595 A C 2.229 179.885 177.584 0.121 0.000 1.245 595 A CA 0.947 53.046 52.037 0.104 0.000 0.608 595 A CB -1.076 17.966 19.000 0.070 0.000 0.896 595 A HN 0.118 nan 8.150 nan 0.000 0.457 596 I N -1.264 119.372 120.570 0.111 0.000 2.188 596 I HA -0.402 3.769 4.170 0.001 0.000 0.246 596 I C 2.328 178.529 176.117 0.140 0.000 1.033 596 I CA 2.450 63.819 61.300 0.114 0.000 1.307 596 I CB -0.655 37.414 38.000 0.114 0.000 1.005 596 I HN 0.519 nan 8.210 nan 0.000 0.421 597 F N 2.027 121.998 119.950 0.035 0.000 2.010 597 F HA -0.234 4.294 4.527 0.000 0.000 0.296 597 F C 2.572 178.385 175.800 0.020 0.000 1.146 597 F CA 1.932 59.949 58.000 0.028 0.000 1.181 597 F CB -0.466 38.546 39.000 0.021 0.000 0.965 597 F HN -0.004 nan 8.300 nan 0.000 0.480 598 E N 0.356 120.519 120.200 -0.063 0.000 2.455 598 E HA -0.183 4.168 4.350 0.001 0.000 0.202 598 E C 1.875 178.374 176.600 -0.169 0.000 1.045 598 E CA 1.102 57.383 56.400 -0.200 0.000 0.872 598 E CB -0.228 29.490 29.700 0.030 0.000 0.792 598 E HN 0.700 nan 8.360 nan 0.000 0.542 599 E N -0.322 119.823 120.200 -0.093 0.000 2.083 599 E HA -0.041 4.310 4.350 0.001 0.000 0.193 599 E C 2.028 178.625 176.600 -0.005 0.000 0.950 599 E CA 1.118 57.509 56.400 -0.016 0.000 0.849 599 E CB 0.078 29.812 29.700 0.057 0.000 0.827 599 E HN 0.211 nan 8.360 nan 0.000 0.465 600 T N 0.826 115.398 114.554 0.029 0.000 3.072 600 T HA -0.071 4.279 4.350 0.001 0.000 0.266 600 T C 1.639 176.292 174.700 -0.078 0.000 1.127 600 T CA 0.785 62.958 62.100 0.122 0.000 1.107 600 T CB -0.351 68.597 68.868 0.133 0.000 0.910 600 T HN 0.140 nan 8.240 nan 0.000 0.513 601 K N 1.235 121.466 120.400 -0.281 0.000 2.589 601 K HA -0.122 4.198 4.320 0.001 0.000 0.195 601 K C 0.973 177.375 176.600 -0.330 0.000 1.042 601 K CA 1.386 57.440 56.287 -0.387 0.000 0.940 601 K CB -0.123 31.910 32.500 -0.777 0.000 0.776 601 K HN 0.222 nan 8.250 nan 0.000 0.487 602 D N -0.408 119.716 120.400 -0.460 0.000 2.423 602 D HA 0.029 4.669 4.640 0.001 0.000 0.208 602 D C 0.200 176.134 176.300 -0.611 0.000 1.068 602 D CA 0.478 54.110 54.000 -0.613 0.000 0.860 602 D CB 0.315 40.594 40.800 -0.869 0.000 0.992 602 D HN 0.365 nan 8.370 nan 0.000 0.504 603 Y N 0.063 120.336 120.300 -0.046 0.000 2.612 603 Y HA 0.098 4.649 4.550 0.001 0.000 0.250 603 Y C 2.103 177.994 175.900 -0.016 0.000 1.175 603 Y CA -0.157 57.925 58.100 -0.029 0.000 1.205 603 Y CB -0.293 38.153 38.460 -0.024 0.000 1.201 603 Y HN -0.154 nan 8.280 nan 0.000 0.532 604 T N -3.004 111.586 114.554 0.060 0.000 2.737 604 T HA -0.205 4.146 4.350 0.001 0.000 0.269 604 T C 1.884 176.625 174.700 0.068 0.000 1.040 604 T CA 1.687 63.826 62.100 0.065 0.000 1.142 604 T CB -0.934 67.957 68.868 0.039 0.000 0.861 604 T HN 0.194 nan 8.240 nan 0.000 0.456 605 V N 1.718 121.665 119.914 0.056 0.000 2.358 605 V HA -0.072 4.048 4.120 0.001 0.000 0.246 605 V C 2.581 178.691 176.094 0.026 0.000 1.047 605 V CA 2.033 64.359 62.300 0.044 0.000 1.035 605 V CB -0.635 31.195 31.823 0.013 0.000 0.658 605 V HN 0.563 nan 8.190 nan 0.000 0.452 606 E N -0.663 119.556 120.200 0.032 0.000 2.479 606 E HA 0.065 4.416 4.350 0.001 0.000 0.193 606 E C 1.996 178.612 176.600 0.026 0.000 1.049 606 E CA -0.009 56.402 56.400 0.018 0.000 0.870 606 E CB 0.139 29.846 29.700 0.012 0.000 0.944 606 E HN 0.536 nan 8.360 nan 0.000 0.492 607 L N -0.061 121.195 121.223 0.054 0.000 2.095 607 L HA -0.054 4.287 4.340 0.001 0.000 0.204 607 L C 2.408 179.294 176.870 0.027 0.000 1.080 607 L CA 0.684 55.554 54.840 0.049 0.000 0.759 607 L CB -0.265 41.845 42.059 0.084 0.000 0.914 607 L HN 0.313 nan 8.230 nan 0.000 0.439 608 M N -0.112 119.511 119.600 0.038 0.000 2.080 608 M HA -0.194 4.286 4.480 0.001 0.000 0.260 608 M C 2.061 178.371 176.300 0.016 0.000 1.068 608 M CA 2.427 57.747 55.300 0.033 0.000 1.109 608 M CB -0.513 32.123 32.600 0.061 0.000 1.342 608 M HN 0.352 nan 8.290 nan 0.000 0.405 609 T N -2.519 112.043 114.554 0.014 0.000 3.252 609 T HA 0.027 4.377 4.350 0.001 0.000 0.250 609 T C -0.011 174.663 174.700 -0.042 0.000 1.123 609 T CA -0.132 61.978 62.100 0.017 0.000 1.006 609 T CB -0.621 68.253 68.868 0.011 0.000 0.992 609 T HN 0.185 nan 8.240 nan 0.000 0.547 610 D N 0.253 120.583 120.400 -0.116 0.000 2.253 610 D HA 0.366 5.006 4.640 0.001 0.000 0.249 610 D C 0.987 176.860 176.300 -0.711 0.000 1.049 610 D CA -0.531 53.317 54.000 -0.252 0.000 0.929 610 D CB 1.617 42.358 40.800 -0.098 0.000 1.176 610 D HN -0.017 nan 8.370 nan 0.000 0.437 611 S N 1.229 116.359 115.700 -0.950 0.000 2.474 611 S HA -0.013 4.457 4.470 0.001 0.000 0.235 611 S C 0.616 174.481 174.600 -1.225 0.000 0.997 611 S CA 0.666 57.915 58.200 -1.585 0.000 0.949 611 S CB -0.188 62.230 63.200 -1.303 0.000 0.766 611 S HN 0.551 nan 8.310 nan 0.000 0.517 612 F N -1.072 118.814 119.950 -0.108 0.000 2.925 612 F HA 0.381 4.908 4.527 0.001 0.000 0.359 612 F C 2.041 177.915 175.800 0.123 0.000 1.038 612 F CA -0.276 57.804 58.000 0.132 0.000 1.130 612 F CB -0.524 38.512 39.000 0.060 0.000 1.093 612 F HN 0.119 nan 8.300 nan 0.000 0.561 613 G N 1.447 110.327 108.800 0.133 0.000 2.396 613 G HA2 -0.250 3.710 3.960 0.001 0.000 0.214 613 G HA3 -0.250 3.710 3.960 0.001 0.000 0.214 613 G C 1.344 176.282 174.900 0.064 0.000 1.166 613 G CA 1.053 46.212 45.100 0.098 0.000 0.793 613 G HN 0.497 nan 8.290 nan 0.000 0.533 614 N N -0.616 118.066 118.700 -0.030 0.000 2.132 614 N HA -0.267 4.474 4.740 0.001 0.000 0.191 614 N C 1.844 177.315 175.510 -0.065 0.000 1.015 614 N CA 1.632 54.635 53.050 -0.077 0.000 0.864 614 N CB -0.561 37.825 38.487 -0.170 0.000 1.006 614 N HN 0.392 nan 8.380 nan 0.000 0.430 615 Y N 0.331 120.666 120.300 0.058 0.000 2.089 615 Y HA -0.123 4.427 4.550 0.001 0.000 0.282 615 Y C 2.407 178.344 175.900 0.062 0.000 1.139 615 Y CA 1.264 59.403 58.100 0.065 0.000 1.123 615 Y CB -0.961 37.548 38.460 0.081 0.000 0.980 615 Y HN 0.157 nan 8.280 nan 0.000 0.493 616 L N -0.025 121.338 121.223 0.233 0.000 1.997 616 L HA -0.254 4.086 4.340 0.001 0.000 0.216 616 L C 2.065 179.008 176.870 0.121 0.000 1.074 616 L CA 1.831 56.761 54.840 0.150 0.000 0.763 616 L CB -0.914 41.220 42.059 0.126 0.000 0.890 616 L HN 0.155 nan 8.230 nan 0.000 0.434 617 I N -0.316 120.317 120.570 0.105 0.000 2.163 617 I HA -0.309 3.862 4.170 0.001 0.000 0.243 617 I C 2.640 178.805 176.117 0.080 0.000 1.085 617 I CA 1.565 62.919 61.300 0.090 0.000 1.347 617 I CB -1.484 36.560 38.000 0.074 0.000 1.044 617 I HN 0.517 nan 8.210 nan 0.000 0.408 618 Q N 0.638 120.476 119.800 0.064 0.000 2.062 618 Q HA -0.242 4.098 4.340 0.001 0.000 0.209 618 Q C 2.152 178.195 176.000 0.072 0.000 0.996 618 Q CA 1.695 57.531 55.803 0.055 0.000 0.859 618 Q CB -0.160 28.604 28.738 0.043 0.000 0.920 618 Q HN 0.439 nan 8.270 nan 0.000 0.415 619 K N 0.508 120.964 120.400 0.093 0.000 2.155 619 K HA -0.094 4.227 4.320 0.001 0.000 0.203 619 K C 1.996 178.639 176.600 0.073 0.000 1.052 619 K CA 0.498 56.834 56.287 0.083 0.000 0.948 619 K CB -0.507 32.049 32.500 0.093 0.000 0.728 619 K HN 0.154 nan 8.250 nan 0.000 0.448 620 L N 1.468 122.741 121.223 0.084 0.000 2.191 620 L HA -0.073 4.267 4.340 0.001 0.000 0.212 620 L C 1.745 178.659 176.870 0.074 0.000 1.103 620 L CA 1.415 56.307 54.840 0.087 0.000 0.769 620 L CB -0.332 41.794 42.059 0.112 0.000 0.908 620 L HN 0.054 nan 8.230 nan 0.000 0.438 621 L N -1.708 119.557 121.223 0.069 0.000 2.446 621 L HA 0.043 4.383 4.340 0.001 0.000 0.219 621 L C 2.097 178.988 176.870 0.034 0.000 1.116 621 L CA 0.345 55.218 54.840 0.054 0.000 0.844 621 L CB -0.785 41.310 42.059 0.061 0.000 0.970 621 L HN 0.313 nan 8.230 nan 0.000 0.457 622 E N 0.779 121.001 120.200 0.037 0.000 2.107 622 E HA -0.188 4.162 4.350 0.001 0.000 0.191 622 E C 1.633 178.244 176.600 0.019 0.000 0.982 622 E CA 0.911 57.328 56.400 0.028 0.000 0.809 622 E CB 0.154 29.875 29.700 0.035 0.000 0.756 622 E HN 0.358 nan 8.360 nan 0.000 0.459 623 E N 0.678 120.891 120.200 0.022 0.000 2.216 623 E HA 0.043 4.394 4.350 0.001 0.000 0.192 623 E C 0.640 177.235 176.600 -0.009 0.000 0.973 623 E CA -0.047 56.360 56.400 0.013 0.000 0.851 623 E CB 0.452 30.167 29.700 0.025 0.000 0.804 623 E HN -0.089 nan 8.360 nan 0.000 0.477 624 V N 0.851 120.755 119.914 -0.017 0.000 3.503 624 V HA 0.085 4.205 4.120 0.001 0.000 0.300 624 V C 0.662 176.700 176.094 -0.094 0.000 1.099 624 V CA 0.421 62.675 62.300 -0.076 0.000 1.117 624 V CB 1.238 33.008 31.823 -0.089 0.000 1.122 624 V HN 0.471 nan 8.190 nan 0.000 0.476 625 T N 0.149 114.607 114.554 -0.161 0.000 2.902 625 T HA 0.190 4.540 4.350 0.001 0.000 0.280 625 T C 1.096 175.727 174.700 -0.115 0.000 0.992 625 T CA 0.276 62.299 62.100 -0.128 0.000 1.015 625 T CB 1.206 69.985 68.868 -0.148 0.000 1.044 625 T HN 0.708 nan 8.240 nan 0.000 0.520 626 T N 1.345 115.855 114.554 -0.073 0.000 2.624 626 T HA -0.146 4.205 4.350 0.001 0.000 0.268 626 T C 1.780 176.445 174.700 -0.059 0.000 1.041 626 T CA 2.179 64.249 62.100 -0.049 0.000 1.159 626 T CB -0.588 68.261 68.868 -0.031 0.000 0.863 626 T HN 0.785 nan 8.240 nan 0.000 0.434 627 E N 1.042 121.197 120.200 -0.075 0.000 2.097 627 E HA -0.143 4.208 4.350 0.001 0.000 0.196 627 E C 2.397 178.939 176.600 -0.096 0.000 1.000 627 E CA 1.326 57.686 56.400 -0.068 0.000 0.804 627 E CB -0.258 29.400 29.700 -0.069 0.000 0.740 627 E HN 0.591 nan 8.360 nan 0.000 0.454 628 Q N -0.481 119.170 119.800 -0.248 0.000 2.123 628 Q HA -0.040 4.301 4.340 0.001 0.000 0.199 628 Q C 2.261 178.201 176.000 -0.101 0.000 0.966 628 Q CA 0.997 56.515 55.803 -0.475 0.000 0.845 628 Q CB -0.073 27.980 28.738 -1.142 0.000 0.907 628 Q HN 0.125 nan 8.270 nan 0.000 0.439 629 R N 0.894 121.354 120.500 -0.065 0.000 2.092 629 R HA -0.083 4.257 4.340 0.001 0.000 0.231 629 R C 2.041 178.378 176.300 0.061 0.000 1.119 629 R CA 1.018 57.134 56.100 0.026 0.000 0.970 629 R CB -0.068 30.237 30.300 0.009 0.000 0.864 629 R HN 0.231 nan 8.270 nan 0.000 0.440 630 I N 0.335 120.928 120.570 0.037 0.000 2.286 630 I HA -0.229 3.942 4.170 0.001 0.000 0.248 630 I C 2.145 178.302 176.117 0.067 0.000 1.115 630 I CA 0.830 62.158 61.300 0.046 0.000 1.392 630 I CB -0.187 37.828 38.000 0.026 0.000 1.065 630 I HN 0.058 nan 8.210 nan 0.000 0.418 631 V N 1.353 121.329 119.914 0.103 0.000 2.295 631 V HA -0.262 3.858 4.120 0.001 0.000 0.246 631 V C 2.461 178.625 176.094 0.117 0.000 1.049 631 V CA 1.633 64.015 62.300 0.137 0.000 1.024 631 V CB -0.466 31.527 31.823 0.284 0.000 0.648 631 V HN 0.357 nan 8.190 nan 0.000 0.447 632 L N -0.234 121.091 121.223 0.170 0.000 2.012 632 L HA -0.204 4.137 4.340 0.001 0.000 0.210 632 L C 2.653 179.569 176.870 0.077 0.000 1.073 632 L CA 2.207 57.123 54.840 0.127 0.000 0.748 632 L CB -1.490 40.673 42.059 0.173 0.000 0.891 632 L HN 0.388 nan 8.230 nan 0.000 0.431 633 T N -0.217 114.393 114.554 0.094 0.000 2.699 633 T HA -0.236 4.114 4.350 0.001 0.000 0.268 633 T C 1.882 176.575 174.700 -0.012 0.000 1.036 633 T CA 1.484 63.642 62.100 0.098 0.000 1.147 633 T CB -0.176 68.764 68.868 0.120 0.000 0.862 633 T HN 0.333 nan 8.240 nan 0.000 0.446 634 K N 0.351 120.741 120.400 -0.016 0.000 2.217 634 K HA 0.133 4.453 4.320 0.001 0.000 0.202 634 K C 2.199 178.732 176.600 -0.113 0.000 1.051 634 K CA 0.804 57.051 56.287 -0.065 0.000 0.952 634 K CB -0.210 32.271 32.500 -0.031 0.000 0.736 634 K HN 0.376 nan 8.250 nan 0.000 0.453 635 I N 0.968 121.492 120.570 -0.078 0.000 2.439 635 I HA -0.213 3.957 4.170 0.001 0.000 0.251 635 I C 2.277 178.319 176.117 -0.124 0.000 1.139 635 I CA 1.155 62.405 61.300 -0.083 0.000 1.438 635 I CB -0.107 37.868 38.000 -0.042 0.000 1.085 635 I HN 0.134 nan 8.210 nan 0.000 0.427 636 S N -0.357 115.243 115.700 -0.168 0.000 2.486 636 S HA -0.030 4.441 4.470 0.001 0.000 0.220 636 S C 2.027 176.171 174.600 -0.759 0.000 1.011 636 S CA 0.390 58.438 58.200 -0.253 0.000 0.921 636 S CB -0.333 62.824 63.200 -0.072 0.000 0.785 636 S HN 0.406 nan 8.310 nan 0.000 0.517 637 S N 3.628 118.821 115.700 -0.844 0.000 2.392 637 S HA -0.071 4.400 4.470 0.001 0.000 0.232 637 S C -1.022 173.124 174.600 -0.757 0.000 1.041 637 S CA 1.368 58.911 58.200 -1.096 0.000 1.026 637 S CB -2.238 60.688 63.200 -0.458 0.000 0.845 637 S HN 0.488 nan 8.310 nan 0.000 0.465 638 P HA 0.093 nan 4.420 nan 0.000 0.242 638 P C -0.062 176.869 177.300 -0.614 0.000 1.197 638 P CA 0.874 63.610 63.100 -0.607 0.000 0.765 638 P CB -0.234 31.019 31.700 -0.745 0.000 0.936 639 H N -4.267 114.672 119.070 -0.219 0.000 3.124 639 H HA 0.240 4.796 4.556 0.001 0.000 0.250 639 H C 0.696 176.016 175.328 -0.013 0.000 1.184 639 H CA -0.368 55.615 56.048 -0.108 0.000 1.013 639 H CB -0.059 29.648 29.762 -0.092 0.000 1.891 639 H HN -0.109 nan 8.280 nan 0.000 0.687 640 F N 0.728 120.712 119.950 0.056 0.000 2.202 640 F HA -0.207 4.321 4.527 0.001 0.000 0.301 640 F C 2.102 177.901 175.800 -0.002 0.000 1.082 640 F CA 0.966 58.987 58.000 0.036 0.000 1.313 640 F CB -0.490 38.536 39.000 0.044 0.000 1.024 640 F HN 0.076 nan 8.300 nan 0.000 0.495 641 V N -0.026 119.963 119.914 0.125 0.000 2.261 641 V HA -0.270 3.850 4.120 0.001 0.000 0.246 641 V C 2.063 178.143 176.094 -0.023 0.000 1.047 641 V CA 2.108 64.380 62.300 -0.047 0.000 1.015 641 V CB -0.739 30.892 31.823 -0.319 0.000 0.642 641 V HN 0.194 nan 8.190 nan 0.000 0.446 642 E N 0.087 120.283 120.200 -0.006 0.000 2.265 642 E HA -0.142 4.208 4.350 0.001 0.000 0.196 642 E C 1.920 178.530 176.600 0.015 0.000 0.996 642 E CA 1.181 57.575 56.400 -0.010 0.000 0.832 642 E CB -0.260 29.427 29.700 -0.021 0.000 0.756 642 E HN 0.604 nan 8.360 nan 0.000 0.491 643 I N 0.121 120.731 120.570 0.067 0.000 2.339 643 I HA -0.183 3.988 4.170 0.001 0.000 0.245 643 I C 2.058 178.206 176.117 0.051 0.000 1.096 643 I CA 0.649 62.000 61.300 0.085 0.000 1.408 643 I CB -0.080 38.030 38.000 0.183 0.000 1.092 643 I HN -0.005 nan 8.210 nan 0.000 0.423 644 S N 1.137 116.869 115.700 0.052 0.000 2.370 644 S HA -0.102 4.368 4.470 0.001 0.000 0.226 644 S C 1.886 176.469 174.600 -0.027 0.000 1.033 644 S CA 1.271 59.473 58.200 0.003 0.000 1.011 644 S CB -0.396 62.805 63.200 0.000 0.000 0.852 644 S HN 0.345 nan 8.310 nan 0.000 0.457 645 L N 1.386 122.592 121.223 -0.030 0.000 2.622 645 L HA 0.060 4.400 4.340 0.001 0.000 0.233 645 L C 1.007 177.847 176.870 -0.051 0.000 1.156 645 L CA 0.178 54.990 54.840 -0.047 0.000 0.866 645 L CB -0.607 41.424 42.059 -0.047 0.000 0.980 645 L HN 0.277 nan 8.230 nan 0.000 0.448 646 N N 0.392 119.067 118.700 -0.041 0.000 2.473 646 N HA 0.146 4.887 4.740 0.001 0.000 0.291 646 N C -1.931 173.520 175.510 -0.099 0.000 1.083 646 N CA -1.604 51.418 53.050 -0.047 0.000 0.951 646 N CB 2.277 40.760 38.487 -0.006 0.000 1.164 646 N HN -0.283 nan 8.380 nan 0.000 0.480 647 P HA -0.169 nan 4.420 nan 0.000 0.214 647 P C 0.861 177.920 177.300 -0.402 0.000 1.169 647 P CA 1.749 64.650 63.100 -0.331 0.000 0.908 647 P CB 0.057 31.470 31.700 -0.479 0.000 0.791 648 H N -2.082 116.906 119.070 -0.136 0.000 2.415 648 H HA 0.123 4.679 4.556 0.001 0.000 0.297 648 H C 2.226 177.473 175.328 -0.136 0.000 1.048 648 H CA 1.351 57.295 56.048 -0.174 0.000 1.365 648 H CB -1.035 28.609 29.762 -0.197 0.000 1.421 648 H HN 0.151 nan 8.280 nan 0.000 0.533 649 G N 1.716 110.534 108.800 0.030 0.000 2.529 649 G HA2 -0.364 3.596 3.960 0.001 0.000 0.219 649 G HA3 -0.364 3.596 3.960 0.001 0.000 0.219 649 G C 2.118 177.013 174.900 -0.009 0.000 1.177 649 G CA 1.863 46.974 45.100 0.018 0.000 0.773 649 G HN 0.626 nan 8.290 nan 0.000 0.573 650 C N 0.158 119.432 119.300 -0.044 0.000 2.413 650 C HA 0.111 4.571 4.460 0.001 0.000 0.277 650 C C 2.725 177.675 174.990 -0.066 0.000 1.265 650 C CA 1.005 59.989 59.018 -0.055 0.000 1.752 650 C CB -1.151 26.544 27.740 -0.075 0.000 1.998 650 C HN 0.437 nan 8.230 nan 0.000 0.489 651 R N 1.228 121.673 120.500 -0.092 0.000 2.153 651 R HA 0.118 4.458 4.340 0.001 0.000 0.218 651 R C 2.567 178.822 176.300 -0.075 0.000 1.072 651 R CA 1.240 57.279 56.100 -0.102 0.000 0.990 651 R CB -0.342 29.866 30.300 -0.154 0.000 0.889 651 R HN 0.681 nan 8.270 nan 0.000 0.452 652 A N 1.269 124.056 122.820 -0.055 0.000 1.874 652 A HA -0.103 4.218 4.320 0.001 0.000 0.214 652 A C 2.001 179.591 177.584 0.009 0.000 1.189 652 A CA 0.703 52.729 52.037 -0.019 0.000 0.615 652 A CB -0.400 18.601 19.000 0.002 0.000 0.830 652 A HN 0.199 nan 8.150 nan 0.000 0.443 653 L N 0.053 121.284 121.223 0.013 0.000 2.191 653 L HA -0.179 4.162 4.340 0.001 0.000 0.212 653 L C 2.331 179.175 176.870 -0.043 0.000 1.103 653 L CA 1.991 56.832 54.840 0.002 0.000 0.769 653 L CB -0.681 41.369 42.059 -0.015 0.000 0.908 653 L HN 0.500 nan 8.230 nan 0.000 0.438 654 Q N -0.846 118.931 119.800 -0.039 0.000 2.046 654 Q HA -0.252 4.088 4.340 0.001 0.000 0.200 654 Q C 2.221 178.209 176.000 -0.020 0.000 0.975 654 Q CA 1.648 57.428 55.803 -0.037 0.000 0.836 654 Q CB -0.092 28.626 28.738 -0.033 0.000 0.896 654 Q HN 0.285 nan 8.270 nan 0.000 0.428 655 K N 1.263 121.658 120.400 -0.009 0.000 2.103 655 K HA -0.152 4.168 4.320 0.001 0.000 0.207 655 K C 1.838 178.448 176.600 0.017 0.000 1.048 655 K CA 0.861 57.152 56.287 0.008 0.000 0.930 655 K CB -0.509 32.000 32.500 0.015 0.000 0.716 655 K HN 0.193 nan 8.250 nan 0.000 0.444 656 L N 0.332 121.568 121.223 0.021 0.000 2.012 656 L HA -0.184 4.156 4.340 0.001 0.000 0.210 656 L C 1.945 178.829 176.870 0.023 0.000 1.073 656 L CA 1.624 56.488 54.840 0.039 0.000 0.748 656 L CB -0.214 41.885 42.059 0.066 0.000 0.891 656 L HN 0.226 nan 8.230 nan 0.000 0.431 657 I N -0.572 119.995 120.570 -0.005 0.000 2.394 657 I HA -0.229 3.942 4.170 0.001 0.000 0.251 657 I C 2.259 178.380 176.117 0.007 0.000 1.136 657 I CA 1.044 62.339 61.300 -0.008 0.000 1.425 657 I CB -0.682 37.299 38.000 -0.032 0.000 1.079 657 I HN 0.367 nan 8.210 nan 0.000 0.425 658 E N 0.556 120.760 120.200 0.007 0.000 2.204 658 E HA -0.195 4.155 4.350 0.001 0.000 0.195 658 E C 2.113 178.724 176.600 0.019 0.000 0.990 658 E CA 1.307 57.715 56.400 0.013 0.000 0.821 658 E CB -0.078 29.630 29.700 0.013 0.000 0.750 658 E HN 0.562 nan 8.360 nan 0.000 0.477 659 C N 0.672 119.985 119.300 0.021 0.000 2.735 659 C HA 0.176 4.636 4.460 0.001 0.000 0.271 659 C C 1.361 176.364 174.990 0.021 0.000 1.281 659 C CA -0.775 58.256 59.018 0.022 0.000 1.719 659 C CB -0.647 27.108 27.740 0.025 0.000 2.024 659 C HN 0.351 nan 8.230 nan 0.000 0.566 660 I N 0.489 121.073 120.570 0.024 0.000 2.671 660 I HA 0.088 4.259 4.170 0.001 0.000 0.285 660 I C 0.442 176.570 176.117 0.018 0.000 1.148 660 I CA 0.965 62.280 61.300 0.025 0.000 1.386 660 I CB 0.109 38.127 38.000 0.030 0.000 1.406 660 I HN 0.138 nan 8.210 nan 0.000 0.540 661 K N 4.852 125.260 120.400 0.013 0.000 2.498 661 K HA 0.175 4.495 4.320 0.001 0.000 0.207 661 K C 0.198 176.801 176.600 0.005 0.000 1.033 661 K CA -0.031 56.261 56.287 0.008 0.000 1.138 661 K CB 0.274 32.777 32.500 0.005 0.000 0.860 661 K HN 0.898 nan 8.250 nan 0.000 0.490 662 T N -3.003 111.555 114.554 0.007 0.000 2.900 662 T HA 0.219 4.569 4.350 0.001 0.000 0.303 662 T C -0.393 174.309 174.700 0.003 0.000 1.142 662 T CA -0.795 61.307 62.100 0.003 0.000 1.007 662 T CB 1.820 70.690 68.868 0.003 0.000 1.156 662 T HN -0.175 nan 8.240 nan 0.000 0.490 663 D N 0.614 121.013 120.400 -0.002 0.000 2.395 663 D HA 0.160 4.800 4.640 0.001 0.000 0.250 663 D C 1.094 177.393 176.300 -0.002 0.000 1.203 663 D CA 0.370 54.367 54.000 -0.004 0.000 0.872 663 D CB 0.292 41.086 40.800 -0.010 0.000 0.941 663 D HN 0.731 nan 8.370 nan 0.000 0.504 664 E N -0.217 119.985 120.200 0.003 0.000 2.378 664 E HA -0.022 4.329 4.350 0.001 0.000 0.200 664 E C 1.299 177.908 176.600 0.014 0.000 0.882 664 E CA -0.052 56.350 56.400 0.004 0.000 1.061 664 E CB 0.290 29.992 29.700 0.003 0.000 1.049 664 E HN 0.088 nan 8.360 nan 0.000 0.494 665 E N 1.073 121.285 120.200 0.021 0.000 2.086 665 E HA -0.280 4.071 4.350 0.001 0.000 0.205 665 E C 2.025 178.649 176.600 0.039 0.000 1.027 665 E CA 1.458 57.880 56.400 0.037 0.000 0.830 665 E CB -0.188 29.533 29.700 0.035 0.000 0.751 665 E HN 0.329 nan 8.360 nan 0.000 0.456 666 A N 1.270 124.105 122.820 0.026 0.000 1.858 666 A HA -0.191 4.130 4.320 0.001 0.000 0.216 666 A C 2.093 179.684 177.584 0.011 0.000 1.190 666 A CA 1.111 53.163 52.037 0.025 0.000 0.617 666 A CB -0.364 18.648 19.000 0.021 0.000 0.827 666 A HN 0.105 nan 8.150 nan 0.000 0.443 667 Q N -0.627 119.175 119.800 0.003 0.000 2.561 667 Q HA 0.017 4.358 4.340 0.001 0.000 0.217 667 Q C 1.593 177.582 176.000 -0.018 0.000 0.980 667 Q CA 0.652 56.447 55.803 -0.014 0.000 0.927 667 Q CB -0.149 28.581 28.738 -0.013 0.000 0.980 667 Q HN 0.804 nan 8.270 nan 0.000 0.525 668 I N -1.745 118.831 120.570 0.010 0.000 2.947 668 I HA -0.141 4.029 4.170 0.001 0.000 0.263 668 I C 1.944 178.105 176.117 0.073 0.000 1.130 668 I CA 0.220 61.538 61.300 0.031 0.000 1.448 668 I CB 0.103 38.135 38.000 0.053 0.000 1.222 668 I HN -0.118 nan 8.210 nan 0.000 0.453 669 V N 1.451 121.425 119.914 0.100 0.000 2.324 669 V HA -0.270 3.850 4.120 0.001 0.000 0.250 669 V C 2.579 178.628 176.094 -0.074 0.000 1.060 669 V CA 2.200 64.554 62.300 0.090 0.000 1.042 669 V CB -0.748 31.070 31.823 -0.008 0.000 0.650 669 V HN 0.494 nan 8.190 nan 0.000 0.450 670 V N -0.296 119.510 119.914 -0.180 0.000 2.626 670 V HA -0.201 3.919 4.120 0.001 0.000 0.252 670 V C 1.833 177.617 176.094 -0.517 0.000 1.067 670 V CA 2.473 64.440 62.300 -0.554 0.000 1.081 670 V CB -0.782 30.740 31.823 -0.503 0.000 0.686 670 V HN 0.562 nan 8.190 nan 0.000 0.468 671 D N 0.734 120.995 120.400 -0.232 0.000 2.194 671 D HA -0.034 4.606 4.640 0.001 0.000 0.204 671 D C 2.349 178.583 176.300 -0.110 0.000 0.964 671 D CA 1.513 55.411 54.000 -0.171 0.000 0.846 671 D CB -0.183 40.560 40.800 -0.094 0.000 0.962 671 D HN 0.514 nan 8.370 nan 0.000 0.490 672 S N 0.066 115.769 115.700 0.005 0.000 2.371 672 S HA 0.021 4.492 4.470 0.001 0.000 0.224 672 S C 1.920 176.649 174.600 0.214 0.000 1.029 672 S CA 0.562 58.868 58.200 0.178 0.000 0.978 672 S CB -0.099 63.386 63.200 0.474 0.000 0.833 672 S HN 0.219 nan 8.310 nan 0.000 0.466 673 L N 0.946 122.213 121.223 0.074 0.000 2.341 673 L HA 0.128 4.469 4.340 0.001 0.000 0.214 673 L C 2.527 179.425 176.870 0.046 0.000 1.115 673 L CA 0.433 55.339 54.840 0.110 0.000 0.820 673 L CB -0.347 41.757 42.059 0.074 0.000 0.944 673 L HN 0.238 nan 8.230 nan 0.000 0.452 674 R N 1.415 121.784 120.500 -0.218 0.000 2.083 674 R HA -0.152 4.188 4.340 0.001 0.000 0.237 674 R C -0.628 175.604 176.300 -0.114 0.000 1.137 674 R CA 1.737 57.752 56.100 -0.142 0.000 0.951 674 R CB -1.131 29.004 30.300 -0.275 0.000 0.851 674 R HN 0.185 nan 8.270 nan 0.000 0.434 675 P HA -0.086 nan 4.420 nan 0.000 0.228 675 P C -0.444 176.535 177.300 -0.534 0.000 1.151 675 P CA 1.157 63.916 63.100 -0.568 0.000 0.770 675 P CB 0.106 31.241 31.700 -0.942 0.000 0.786 676 Y N -2.478 117.856 120.300 0.057 0.000 2.716 676 Y HA 0.246 4.796 4.550 0.000 0.000 0.260 676 Y C 1.750 177.675 175.900 0.043 0.000 1.141 676 Y CA -0.232 57.894 58.100 0.043 0.000 1.168 676 Y CB -1.013 37.472 38.460 0.042 0.000 1.189 676 Y HN -0.200 nan 8.280 nan 0.000 0.549 677 T N -0.998 113.646 114.554 0.150 0.000 2.668 677 T HA -0.149 4.201 4.350 0.001 0.000 0.262 677 T C 2.165 176.874 174.700 0.016 0.000 1.045 677 T CA 1.635 63.801 62.100 0.110 0.000 1.152 677 T CB -0.450 68.482 68.868 0.107 0.000 0.864 677 T HN 0.157 nan 8.240 nan 0.000 0.419 678 V N 1.793 121.705 119.914 -0.003 0.000 2.214 678 V HA -0.323 3.798 4.120 0.001 0.000 0.247 678 V C 2.738 178.794 176.094 -0.063 0.000 1.051 678 V CA 2.400 64.667 62.300 -0.054 0.000 1.003 678 V CB -0.898 30.903 31.823 -0.036 0.000 0.635 678 V HN 0.536 nan 8.190 nan 0.000 0.447 679 Q N -0.629 119.170 119.800 -0.002 0.000 2.103 679 Q HA -0.304 4.037 4.340 0.001 0.000 0.213 679 Q C 2.112 178.091 176.000 -0.034 0.000 1.008 679 Q CA 2.611 58.415 55.803 0.002 0.000 0.879 679 Q CB -0.325 28.458 28.738 0.075 0.000 0.946 679 Q HN 0.642 nan 8.270 nan 0.000 0.413 680 L N -0.105 121.114 121.223 -0.007 0.000 2.291 680 L HA -0.076 4.264 4.340 0.001 0.000 0.214 680 L C 2.294 179.105 176.870 -0.098 0.000 1.120 680 L CA 0.765 55.586 54.840 -0.032 0.000 0.799 680 L CB 0.010 42.084 42.059 0.024 0.000 0.925 680 L HN 0.164 nan 8.230 nan 0.000 0.446 681 S N -0.682 114.937 115.700 -0.135 0.000 2.478 681 S HA -0.034 4.436 4.470 0.001 0.000 0.222 681 S C 1.764 176.212 174.600 -0.253 0.000 1.008 681 S CA 0.503 58.586 58.200 -0.195 0.000 0.928 681 S CB 0.098 63.173 63.200 -0.208 0.000 0.781 681 S HN 0.368 nan 8.310 nan 0.000 0.518 682 K N 1.276 121.489 120.400 -0.312 0.000 2.288 682 K HA 0.018 4.338 4.320 0.001 0.000 0.201 682 K C 0.370 176.931 176.600 -0.066 0.000 1.048 682 K CA 0.520 56.560 56.287 -0.410 0.000 0.956 682 K CB -0.093 32.128 32.500 -0.464 0.000 0.746 682 K HN 0.273 nan 8.250 nan 0.000 0.461 683 D N 0.978 121.299 120.400 -0.132 0.000 2.390 683 D HA -0.024 4.616 4.640 0.001 0.000 0.249 683 D C 1.031 177.113 176.300 -0.362 0.000 1.144 683 D CA -0.319 53.596 54.000 -0.143 0.000 0.880 683 D CB 0.953 41.690 40.800 -0.105 0.000 1.182 683 D HN -0.103 nan 8.370 nan 0.000 0.451 684 L N 4.335 125.306 121.223 -0.419 0.000 2.103 684 L HA -0.232 4.108 4.340 0.001 0.000 0.215 684 L C 0.881 177.574 176.870 -0.295 0.000 1.080 684 L CA 1.897 56.372 54.840 -0.609 0.000 0.764 684 L CB -0.519 41.442 42.059 -0.163 0.000 0.890 684 L HN 0.525 nan 8.230 nan 0.000 0.435 685 N N -0.676 117.926 118.700 -0.164 0.000 2.368 685 N HA 0.105 4.845 4.740 0.001 0.000 0.178 685 N C 1.716 177.199 175.510 -0.045 0.000 1.076 685 N CA 0.863 53.866 53.050 -0.078 0.000 0.889 685 N CB 0.011 38.436 38.487 -0.103 0.000 1.040 685 N HN 0.539 nan 8.380 nan 0.000 0.463 686 G N 2.374 111.119 108.800 -0.092 0.000 2.403 686 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 686 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 686 G C 1.477 176.322 174.900 -0.092 0.000 1.154 686 G CA 0.946 45.999 45.100 -0.079 0.000 0.784 686 G HN 0.486 nan 8.290 nan 0.000 0.538 687 N N 0.178 118.784 118.700 -0.157 0.000 2.104 687 N HA -0.181 4.559 4.740 0.001 0.000 0.190 687 N C 1.777 177.156 175.510 -0.219 0.000 1.024 687 N CA 1.615 54.530 53.050 -0.226 0.000 0.853 687 N CB -0.867 37.428 38.487 -0.320 0.000 1.008 687 N HN 0.402 nan 8.380 nan 0.000 0.424 688 H N -0.888 118.098 119.070 -0.140 0.000 2.518 688 H HA 0.027 4.584 4.556 0.001 0.000 0.289 688 H C 1.487 176.751 175.328 -0.106 0.000 1.051 688 H CA 1.055 57.033 56.048 -0.116 0.000 1.280 688 H CB 0.282 29.979 29.762 -0.110 0.000 1.380 688 H HN 0.199 nan 8.280 nan 0.000 0.566 689 V N 0.668 120.576 119.914 -0.012 0.000 2.492 689 V HA -0.134 3.986 4.120 0.001 0.000 0.241 689 V C 2.456 178.511 176.094 -0.065 0.000 1.041 689 V CA 0.448 62.720 62.300 -0.048 0.000 1.057 689 V CB 0.016 31.800 31.823 -0.065 0.000 0.711 689 V HN 0.228 nan 8.190 nan 0.000 0.468 690 I N 0.258 120.782 120.570 -0.076 0.000 2.208 690 I HA -0.300 3.870 4.170 0.001 0.000 0.245 690 I C 2.559 178.590 176.117 -0.144 0.000 1.097 690 I CA 1.736 62.982 61.300 -0.091 0.000 1.363 690 I CB -1.258 36.672 38.000 -0.116 0.000 1.051 690 I HN 0.459 nan 8.210 nan 0.000 0.413 691 Q N 0.258 119.959 119.800 -0.165 0.000 2.135 691 Q HA -0.271 4.069 4.340 0.001 0.000 0.204 691 Q C 2.199 178.105 176.000 -0.158 0.000 0.981 691 Q CA 1.829 57.522 55.803 -0.185 0.000 0.856 691 Q CB -0.151 28.473 28.738 -0.190 0.000 0.902 691 Q HN 0.303 nan 8.270 nan 0.000 0.425 692 K N 0.377 120.716 120.400 -0.102 0.000 2.167 692 K HA -0.057 4.263 4.320 0.001 0.000 0.203 692 K C 1.845 178.412 176.600 -0.054 0.000 1.052 692 K CA 0.967 57.206 56.287 -0.079 0.000 0.956 692 K CB -0.274 32.199 32.500 -0.046 0.000 0.735 692 K HN 0.166 nan 8.250 nan 0.000 0.451 693 C N 0.625 119.910 119.300 -0.025 0.000 2.411 693 C HA -0.066 4.394 4.460 0.001 0.000 0.279 693 C C 2.363 177.417 174.990 0.107 0.000 1.288 693 C CA 0.612 59.672 59.018 0.069 0.000 1.764 693 C CB -1.038 26.783 27.740 0.135 0.000 1.974 693 C HN 0.462 nan 8.230 nan 0.000 0.498 694 L N 0.062 121.223 121.223 -0.102 0.000 2.023 694 L HA -0.184 4.156 4.340 0.001 0.000 0.205 694 L C 2.803 179.537 176.870 -0.227 0.000 1.073 694 L CA 1.534 56.194 54.840 -0.299 0.000 0.745 694 L CB -0.818 40.969 42.059 -0.453 0.000 0.900 694 L HN 0.372 nan 8.230 nan 0.000 0.435 695 Q N -0.456 119.101 119.800 -0.406 0.000 2.030 695 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 695 Q C 2.338 178.268 176.000 -0.117 0.000 0.986 695 Q CA 1.444 56.935 55.803 -0.519 0.000 0.843 695 Q CB -0.023 28.515 28.738 -0.334 0.000 0.904 695 Q HN 0.315 nan 8.270 nan 0.000 0.420 696 R N -0.270 120.223 120.500 -0.012 0.000 2.146 696 R HA 0.206 4.546 4.340 0.001 0.000 0.206 696 R C 0.939 177.286 176.300 0.078 0.000 1.049 696 R CA 0.266 56.389 56.100 0.039 0.000 1.029 696 R CB -0.283 30.030 30.300 0.022 0.000 0.949 696 R HN 0.208 nan 8.270 nan 0.000 0.471 697 L N 1.956 123.257 121.223 0.131 0.000 2.464 697 L HA 0.132 4.473 4.340 0.001 0.000 0.264 697 L C 0.558 177.430 176.870 0.004 0.000 1.199 697 L CA -0.068 54.833 54.840 0.102 0.000 0.818 697 L CB 0.218 42.384 42.059 0.179 0.000 1.102 697 L HN -0.104 nan 8.230 nan 0.000 0.473 698 K N 1.887 122.211 120.400 -0.128 0.000 2.237 698 K HA 0.143 4.464 4.320 0.001 0.000 0.270 698 K C -1.651 174.517 176.600 -0.721 0.000 1.015 698 K CA -1.494 54.629 56.287 -0.273 0.000 0.949 698 K CB 0.631 33.032 32.500 -0.166 0.000 0.976 698 K HN 0.261 nan 8.250 nan 0.000 0.472 699 P HA -0.203 nan 4.420 nan 0.000 0.217 699 P C 0.207 177.092 177.300 -0.692 0.000 1.148 699 P CA 1.407 63.737 63.100 -1.283 0.000 0.828 699 P CB 0.254 31.674 31.700 -0.466 0.000 0.783 700 E N -1.318 118.656 120.200 -0.376 0.000 2.208 700 E HA -0.117 4.234 4.350 0.001 0.000 0.193 700 E C 1.690 178.221 176.600 -0.115 0.000 0.988 700 E CA 0.800 57.090 56.400 -0.183 0.000 0.828 700 E CB -0.881 28.748 29.700 -0.119 0.000 0.763 700 E HN 0.283 nan 8.360 nan 0.000 0.478 701 N N 0.900 119.502 118.700 -0.164 0.000 2.081 701 N HA -0.091 4.649 4.740 0.001 0.000 0.191 701 N C 1.702 177.334 175.510 0.204 0.000 1.053 701 N CA 1.306 54.355 53.050 -0.002 0.000 0.846 701 N CB -0.641 37.836 38.487 -0.016 0.000 1.032 701 N HN 0.410 nan 8.380 nan 0.000 0.431 702 F N 1.485 121.549 119.950 0.190 0.000 2.583 702 F HA -0.014 4.513 4.527 0.001 0.000 0.297 702 F C 2.179 177.994 175.800 0.025 0.000 1.131 702 F CA 0.126 58.203 58.000 0.129 0.000 1.467 702 F CB -0.373 38.651 39.000 0.039 0.000 1.097 702 F HN -0.044 nan 8.300 nan 0.000 0.586 703 Q N 2.445 122.454 119.800 0.348 0.000 2.224 703 Q HA -0.300 4.041 4.340 0.001 0.000 0.213 703 Q C 1.860 178.001 176.000 0.235 0.000 0.998 703 Q CA 2.968 58.927 55.803 0.261 0.000 0.895 703 Q CB -0.915 27.901 28.738 0.130 0.000 0.926 703 Q HN 0.745 nan 8.270 nan 0.000 0.417 704 F N -1.498 118.559 119.950 0.178 0.000 2.171 704 F HA -0.082 4.445 4.527 0.001 0.000 0.300 704 F C 1.751 177.617 175.800 0.109 0.000 1.090 704 F CA 1.027 59.094 58.000 0.113 0.000 1.293 704 F CB -0.692 38.350 39.000 0.070 0.000 1.013 704 F HN 0.085 nan 8.300 nan 0.000 0.486 705 I N -0.283 119.675 120.570 -1.021 0.000 2.127 705 I HA -0.297 3.873 4.170 0.001 0.000 0.241 705 I C 2.386 178.333 176.117 -0.284 0.000 1.075 705 I CA 1.756 62.631 61.300 -0.708 0.000 1.334 705 I CB -0.695 36.833 38.000 -0.787 0.000 1.040 705 I HN 0.096 nan 8.210 nan 0.000 0.405 706 F N 1.316 121.133 119.950 -0.223 0.000 2.202 706 F HA -0.258 4.269 4.527 0.000 0.000 0.301 706 F C 2.280 178.038 175.800 -0.069 0.000 1.082 706 F CA 1.600 59.532 58.000 -0.115 0.000 1.313 706 F CB -0.420 38.558 39.000 -0.035 0.000 1.024 706 F HN 0.193 nan 8.300 nan 0.000 0.495 707 D N -0.298 120.180 120.400 0.131 0.000 2.162 707 D HA -0.061 4.580 4.640 0.001 0.000 0.203 707 D C 2.362 178.683 176.300 0.034 0.000 0.967 707 D CA 1.187 55.239 54.000 0.088 0.000 0.840 707 D CB -0.684 40.179 40.800 0.104 0.000 0.972 707 D HN 0.260 nan 8.370 nan 0.000 0.482 708 A N 1.430 124.254 122.820 0.008 0.000 1.858 708 A HA -0.136 4.184 4.320 0.001 0.000 0.216 708 A C 2.365 179.917 177.584 -0.053 0.000 1.190 708 A CA 0.923 52.954 52.037 -0.010 0.000 0.617 708 A CB -0.682 18.312 19.000 -0.009 0.000 0.827 708 A HN 0.123 nan 8.150 nan 0.000 0.443 709 I N -0.744 119.760 120.570 -0.111 0.000 2.133 709 I HA -0.205 3.965 4.170 0.001 0.000 0.238 709 I C 2.681 178.744 176.117 -0.089 0.000 1.074 709 I CA 1.458 62.675 61.300 -0.138 0.000 1.342 709 I CB -0.742 37.113 38.000 -0.241 0.000 1.053 709 I HN 0.252 nan 8.210 nan 0.000 0.404 710 S N 0.764 116.427 115.700 -0.061 0.000 2.409 710 S HA -0.276 4.194 4.470 0.001 0.000 0.237 710 S C 1.452 176.042 174.600 -0.016 0.000 1.060 710 S CA 2.081 60.269 58.200 -0.019 0.000 1.052 710 S CB -0.428 62.789 63.200 0.029 0.000 0.871 710 S HN 0.444 nan 8.310 nan 0.000 0.465 711 D N 0.801 121.192 120.400 -0.014 0.000 2.103 711 D HA 0.025 4.666 4.640 0.001 0.000 0.199 711 D C 0.976 177.266 176.300 -0.016 0.000 0.978 711 D CA 0.876 54.871 54.000 -0.008 0.000 0.829 711 D CB -0.250 40.550 40.800 -0.001 0.000 0.981 711 D HN 0.297 nan 8.370 nan 0.000 0.464 712 S N 0.215 115.898 115.700 -0.029 0.000 2.979 712 S HA 0.127 4.597 4.470 0.001 0.000 0.210 712 S C 1.171 175.744 174.600 -0.044 0.000 1.364 712 S CA -0.523 57.658 58.200 -0.033 0.000 1.208 712 S CB 0.067 63.242 63.200 -0.041 0.000 1.167 712 S HN 0.260 nan 8.310 nan 0.000 0.519 713 C N 0.865 120.143 119.300 -0.037 0.000 2.462 713 C HA -0.022 4.439 4.460 0.001 0.000 0.278 713 C C 2.387 177.353 174.990 -0.039 0.000 1.253 713 C CA 0.536 59.526 59.018 -0.046 0.000 1.713 713 C CB -0.786 26.933 27.740 -0.035 0.000 2.049 713 C HN 0.728 nan 8.230 nan 0.000 0.477 714 I N 2.066 122.622 120.570 -0.023 0.000 2.286 714 I HA -0.135 4.035 4.170 0.001 0.000 0.248 714 I C 1.814 177.929 176.117 -0.003 0.000 1.115 714 I CA 2.093 63.386 61.300 -0.011 0.000 1.392 714 I CB -0.540 37.458 38.000 -0.003 0.000 1.065 714 I HN 0.483 nan 8.210 nan 0.000 0.418 715 D N -0.629 119.768 120.400 -0.004 0.000 2.289 715 D HA -0.065 4.576 4.640 0.001 0.000 0.207 715 D C 2.142 178.444 176.300 0.003 0.000 0.966 715 D CA 0.888 54.897 54.000 0.016 0.000 0.868 715 D CB -0.526 40.289 40.800 0.024 0.000 0.943 715 D HN 0.384 nan 8.370 nan 0.000 0.514 716 I N 0.783 121.321 120.570 -0.055 0.000 2.584 716 I HA -0.033 4.137 4.170 0.001 0.000 0.255 716 I C 2.356 178.430 176.117 -0.071 0.000 1.145 716 I CA 0.692 61.926 61.300 -0.109 0.000 1.462 716 I CB -0.140 37.771 38.000 -0.148 0.000 1.102 716 I HN -0.007 nan 8.210 nan 0.000 0.433 717 A N 0.671 123.463 122.820 -0.046 0.000 1.929 717 A HA -0.131 4.190 4.320 0.001 0.000 0.216 717 A C 1.984 179.582 177.584 0.024 0.000 1.176 717 A CA 1.861 53.883 52.037 -0.025 0.000 0.628 717 A CB -0.862 18.124 19.000 -0.024 0.000 0.816 717 A HN 0.463 nan 8.150 nan 0.000 0.444 718 T N -2.828 111.753 114.554 0.045 0.000 3.284 718 T HA 0.272 4.622 4.350 0.001 0.000 0.249 718 T C -0.098 174.661 174.700 0.099 0.000 0.944 718 T CA -0.350 61.807 62.100 0.095 0.000 0.919 718 T CB -0.551 68.356 68.868 0.065 0.000 1.089 718 T HN 0.410 nan 8.240 nan 0.000 0.576 719 H N 0.818 119.783 119.070 -0.175 0.000 2.689 719 H HA 0.390 4.946 4.556 0.001 0.000 0.346 719 H C 1.081 175.848 175.328 -0.935 0.000 1.037 719 H CA -0.799 55.009 56.048 -0.400 0.000 1.234 719 H CB 1.986 31.607 29.762 -0.234 0.000 1.572 719 H HN 0.223 nan 8.280 nan 0.000 0.524 720 R N 2.532 121.991 120.500 -1.736 0.000 2.208 720 R HA -0.242 4.098 4.340 0.001 0.000 0.262 720 R C 0.449 176.207 176.300 -0.903 0.000 1.166 720 R CA 2.229 57.169 56.100 -1.932 0.000 0.987 720 R CB 0.008 29.534 30.300 -1.291 0.000 0.887 720 R HN 0.612 nan 8.270 nan 0.000 0.459 721 H N -2.539 116.433 119.070 -0.162 0.000 2.338 721 H HA 0.218 4.775 4.556 0.001 0.000 0.291 721 H C 1.893 177.111 175.328 -0.182 0.000 0.989 721 H CA 0.815 56.790 56.048 -0.121 0.000 1.281 721 H CB -0.680 29.066 29.762 -0.028 0.000 1.484 721 H HN 0.383 nan 8.280 nan 0.000 0.576 722 G N 1.090 109.846 108.800 -0.073 0.000 2.517 722 G HA2 -0.315 3.645 3.960 0.001 0.000 0.222 722 G HA3 -0.315 3.645 3.960 0.001 0.000 0.222 722 G C 1.991 176.786 174.900 -0.175 0.000 1.109 722 G CA 1.541 46.501 45.100 -0.233 0.000 0.746 722 G HN 0.590 nan 8.290 nan 0.000 0.576 723 C N 0.118 119.329 119.300 -0.148 0.000 2.453 723 C HA 0.171 4.631 4.460 0.001 0.000 0.277 723 C C 2.678 177.563 174.990 -0.175 0.000 1.262 723 C CA 0.804 59.739 59.018 -0.139 0.000 1.718 723 C CB -0.929 26.752 27.740 -0.098 0.000 2.031 723 C HN 0.392 nan 8.230 nan 0.000 0.480 724 R N 1.099 121.480 120.500 -0.199 0.000 2.117 724 R HA -0.100 4.241 4.340 0.001 0.000 0.243 724 R C 2.320 178.480 176.300 -0.234 0.000 1.143 724 R CA 1.685 57.649 56.100 -0.225 0.000 0.968 724 R CB -0.958 29.210 30.300 -0.220 0.000 0.863 724 R HN 0.593 nan 8.270 nan 0.000 0.444 725 V N 1.819 121.592 119.914 -0.234 0.000 2.219 725 V HA -0.299 3.821 4.120 0.001 0.000 0.248 725 V C 2.492 178.428 176.094 -0.264 0.000 1.053 725 V CA 1.978 64.125 62.300 -0.255 0.000 1.009 725 V CB -0.575 31.092 31.823 -0.261 0.000 0.636 725 V HN 0.195 nan 8.190 nan 0.000 0.445 726 L N -0.541 120.535 121.223 -0.245 0.000 2.064 726 L HA -0.343 3.997 4.340 0.001 0.000 0.216 726 L C 2.640 179.409 176.870 -0.169 0.000 1.077 726 L CA 2.242 56.947 54.840 -0.225 0.000 0.766 726 L CB -0.667 41.296 42.059 -0.161 0.000 0.890 726 L HN 0.422 nan 8.230 nan 0.000 0.435 727 Q N -1.514 118.176 119.800 -0.183 0.000 2.050 727 Q HA -0.249 4.092 4.340 0.001 0.000 0.202 727 Q C 2.361 178.321 176.000 -0.067 0.000 0.980 727 Q CA 1.514 57.196 55.803 -0.202 0.000 0.840 727 Q CB -0.198 28.198 28.738 -0.569 0.000 0.898 727 Q HN 0.256 nan 8.270 nan 0.000 0.424 728 R N 0.325 120.752 120.500 -0.121 0.000 2.152 728 R HA -0.086 4.255 4.340 0.001 0.000 0.232 728 R C 1.940 178.226 176.300 -0.023 0.000 1.117 728 R CA 1.254 57.334 56.100 -0.034 0.000 0.981 728 R CB -0.569 29.664 30.300 -0.112 0.000 0.870 728 R HN 0.303 nan 8.270 nan 0.000 0.451 729 C N -0.321 118.882 119.300 -0.162 0.000 2.446 729 C HA 0.009 4.469 4.460 0.001 0.000 0.277 729 C C 2.337 177.384 174.990 0.095 0.000 1.275 729 C CA 0.462 59.360 59.018 -0.200 0.000 1.727 729 C CB -0.956 26.392 27.740 -0.654 0.000 2.010 729 C HN 0.468 nan 8.230 nan 0.000 0.486 730 L N 0.704 121.981 121.223 0.090 0.000 2.275 730 L HA -0.106 4.234 4.340 0.001 0.000 0.215 730 L C 2.032 178.975 176.870 0.122 0.000 1.119 730 L CA 1.145 56.072 54.840 0.146 0.000 0.790 730 L CB -0.668 41.493 42.059 0.171 0.000 0.919 730 L HN 0.349 nan 8.230 nan 0.000 0.443 731 D N -1.045 119.434 120.400 0.132 0.000 2.224 731 D HA -0.101 4.539 4.640 0.001 0.000 0.205 731 D C 1.682 177.834 176.300 -0.246 0.000 0.965 731 D CA 1.220 55.215 54.000 -0.009 0.000 0.852 731 D CB 0.182 41.026 40.800 0.074 0.000 0.947 731 D HN 0.480 nan 8.370 nan 0.000 0.494 732 H N -1.637 117.481 119.070 0.080 0.000 3.622 732 H HA 0.253 4.809 4.556 0.001 0.000 0.259 732 H C 1.239 176.700 175.328 0.222 0.000 1.145 732 H CA 0.038 56.157 56.048 0.117 0.000 1.178 732 H CB 1.054 30.861 29.762 0.076 0.000 1.542 732 H HN -0.032 nan 8.280 nan 0.000 0.586 733 G N 0.745 109.731 108.800 0.310 0.000 2.525 733 G HA2 0.177 4.137 3.960 0.001 0.000 0.276 733 G HA3 0.177 4.137 3.960 0.001 0.000 0.276 733 G C -0.049 174.924 174.900 0.122 0.000 1.388 733 G CA -0.006 45.258 45.100 0.275 0.000 1.050 733 G HN 0.051 nan 8.290 nan 0.000 0.520 734 T N -0.935 113.593 114.554 -0.044 0.000 2.929 734 T HA 0.376 4.726 4.350 0.001 0.000 0.284 734 T C 1.662 176.350 174.700 -0.019 0.000 1.014 734 T CA -0.183 61.894 62.100 -0.039 0.000 1.051 734 T CB 1.466 70.275 68.868 -0.097 0.000 1.028 734 T HN 0.362 nan 8.240 nan 0.000 0.485 735 T N 1.543 116.097 114.554 0.000 0.000 2.897 735 T HA -0.125 4.225 4.350 0.001 0.000 0.271 735 T C 1.762 176.474 174.700 0.020 0.000 1.084 735 T CA 1.307 63.419 62.100 0.020 0.000 1.123 735 T CB -0.018 68.858 68.868 0.012 0.000 0.865 735 T HN 0.628 nan 8.240 nan 0.000 0.496 736 E N 0.513 120.705 120.200 -0.014 0.000 2.060 736 E HA -0.089 4.262 4.350 0.001 0.000 0.189 736 E C 2.268 178.847 176.600 -0.035 0.000 0.974 736 E CA 0.564 56.953 56.400 -0.017 0.000 0.808 736 E CB 0.062 29.740 29.700 -0.036 0.000 0.768 736 E HN 0.538 nan 8.360 nan 0.000 0.453 737 Q N 0.031 119.753 119.800 -0.131 0.000 1.967 737 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 737 Q C 2.500 178.497 176.000 -0.005 0.000 0.985 737 Q CA 1.829 57.466 55.803 -0.277 0.000 0.839 737 Q CB -0.264 27.964 28.738 -0.850 0.000 0.906 737 Q HN 0.412 nan 8.270 nan 0.000 0.423 738 C N 0.973 120.317 119.300 0.073 0.000 2.401 738 C HA -0.149 4.311 4.460 0.001 0.000 0.286 738 C C 1.917 176.982 174.990 0.126 0.000 1.332 738 C CA 0.695 59.830 59.018 0.194 0.000 1.795 738 C CB -0.945 26.884 27.740 0.148 0.000 1.922 738 C HN 0.485 nan 8.230 nan 0.000 0.520 739 D N 0.762 121.237 120.400 0.126 0.000 2.149 739 D HA -0.036 4.604 4.640 0.001 0.000 0.206 739 D C 1.895 178.265 176.300 0.116 0.000 0.967 739 D CA 0.928 55.037 54.000 0.181 0.000 0.848 739 D CB -0.391 40.525 40.800 0.193 0.000 0.998 739 D HN 0.396 nan 8.370 nan 0.000 0.474 740 N N 0.312 119.067 118.700 0.092 0.000 2.309 740 N HA -0.092 4.648 4.740 0.001 0.000 0.182 740 N C 1.572 177.114 175.510 0.053 0.000 1.018 740 N CA 0.272 53.367 53.050 0.075 0.000 0.876 740 N CB -0.201 38.328 38.487 0.070 0.000 0.972 740 N HN 0.155 nan 8.380 nan 0.000 0.434 741 L N 0.429 121.693 121.223 0.067 0.000 2.023 741 L HA -0.000 4.340 4.340 0.001 0.000 0.205 741 L C 1.802 178.624 176.870 -0.080 0.000 1.073 741 L CA 1.489 56.347 54.840 0.030 0.000 0.745 741 L CB -0.950 41.164 42.059 0.092 0.000 0.900 741 L HN 0.125 nan 8.230 nan 0.000 0.435 742 C N 0.411 119.594 119.300 -0.195 0.000 2.410 742 C HA -0.127 4.334 4.460 0.001 0.000 0.281 742 C C 2.226 176.969 174.990 -0.411 0.000 1.318 742 C CA 0.807 59.536 59.018 -0.481 0.000 1.776 742 C CB -1.202 25.869 27.740 -1.114 0.000 1.942 742 C HN 0.590 nan 8.230 nan 0.000 0.508 743 D N 0.656 120.950 120.400 -0.177 0.000 2.269 743 D HA -0.076 4.564 4.640 0.001 0.000 0.208 743 D C 2.075 178.367 176.300 -0.014 0.000 0.963 743 D CA 1.023 55.019 54.000 -0.008 0.000 0.864 743 D CB -0.238 40.611 40.800 0.082 0.000 0.936 743 D HN 0.532 nan 8.370 nan 0.000 0.505 744 K N 0.023 120.403 120.400 -0.035 0.000 2.098 744 K HA 0.115 4.435 4.320 0.001 0.000 0.203 744 K C 2.214 178.793 176.600 -0.036 0.000 1.051 744 K CA 0.268 56.541 56.287 -0.022 0.000 0.957 744 K CB 0.098 32.587 32.500 -0.018 0.000 0.738 744 K HN 0.052 nan 8.250 nan 0.000 0.447 745 L N 0.503 121.686 121.223 -0.067 0.000 2.093 745 L HA -0.129 4.212 4.340 0.001 0.000 0.208 745 L C 2.140 178.984 176.870 -0.044 0.000 1.085 745 L CA 0.653 55.455 54.840 -0.063 0.000 0.755 745 L CB -0.217 41.788 42.059 -0.090 0.000 0.904 745 L HN 0.154 nan 8.230 nan 0.000 0.435 746 L N -0.164 121.027 121.223 -0.052 0.000 2.465 746 L HA -0.010 4.330 4.340 0.001 0.000 0.224 746 L C 2.209 179.094 176.870 0.025 0.000 1.145 746 L CA 0.811 55.652 54.840 0.002 0.000 0.834 746 L CB -0.268 41.817 42.059 0.044 0.000 0.944 746 L HN 0.116 nan 8.230 nan 0.000 0.451 747 A N -1.146 121.682 122.820 0.014 0.000 2.278 747 A HA 0.274 4.594 4.320 0.001 0.000 0.212 747 A C 1.129 178.721 177.584 0.013 0.000 1.213 747 A CA 0.391 52.441 52.037 0.021 0.000 0.840 747 A CB -0.342 18.670 19.000 0.020 0.000 0.866 747 A HN 0.428 nan 8.150 nan 0.000 0.489 748 L N -1.974 119.253 121.223 0.007 0.000 3.510 748 L HA 0.198 4.538 4.340 0.001 0.000 0.324 748 L C 1.239 178.107 176.870 -0.002 0.000 1.307 748 L CA -0.130 54.711 54.840 0.001 0.000 1.011 748 L CB 0.575 42.632 42.059 -0.004 0.000 1.422 748 L HN 0.042 nan 8.230 nan 0.000 0.617 749 V N 0.009 119.925 119.914 0.004 0.000 2.970 749 V HA -0.164 3.957 4.120 0.001 0.000 0.260 749 V C 1.880 177.967 176.094 -0.012 0.000 1.100 749 V CA 1.869 64.169 62.300 0.001 0.000 1.122 749 V CB 0.037 31.870 31.823 0.017 0.000 0.721 749 V HN 0.440 nan 8.190 nan 0.000 0.483 750 D N 0.663 121.057 120.400 -0.011 0.000 2.137 750 D HA -0.227 4.413 4.640 0.001 0.000 0.193 750 D C 2.138 178.413 176.300 -0.042 0.000 0.993 750 D CA 1.962 55.947 54.000 -0.026 0.000 0.846 750 D CB -0.250 40.541 40.800 -0.015 0.000 0.990 750 D HN 0.442 nan 8.370 nan 0.000 0.448 751 K N 0.100 120.483 120.400 -0.029 0.000 2.147 751 K HA -0.053 4.268 4.320 0.001 0.000 0.205 751 K C 2.310 178.887 176.600 -0.038 0.000 1.049 751 K CA 0.493 56.762 56.287 -0.031 0.000 0.936 751 K CB -0.075 32.416 32.500 -0.015 0.000 0.722 751 K HN 0.150 nan 8.250 nan 0.000 0.446 752 L N 0.261 121.466 121.223 -0.030 0.000 2.179 752 L HA -0.098 4.242 4.340 0.001 0.000 0.208 752 L C 2.138 178.985 176.870 -0.039 0.000 1.096 752 L CA 0.964 55.789 54.840 -0.026 0.000 0.779 752 L CB -0.411 41.641 42.059 -0.011 0.000 0.922 752 L HN 0.180 nan 8.230 nan 0.000 0.443 753 T N 0.200 114.724 114.554 -0.049 0.000 2.857 753 T HA -0.074 4.276 4.350 0.001 0.000 0.266 753 T C 1.950 176.601 174.700 -0.082 0.000 1.048 753 T CA 1.005 63.070 62.100 -0.059 0.000 1.139 753 T CB -0.142 68.692 68.868 -0.057 0.000 0.874 753 T HN 0.177 nan 8.240 nan 0.000 0.455 754 L N 0.710 121.848 121.223 -0.142 0.000 2.109 754 L HA 0.068 4.408 4.340 0.001 0.000 0.207 754 L C 1.205 178.080 176.870 0.007 0.000 1.086 754 L CA 0.456 55.183 54.840 -0.189 0.000 0.760 754 L CB -0.660 41.234 42.059 -0.274 0.000 0.910 754 L HN 0.263 nan 8.230 nan 0.000 0.437 755 D N 0.166 120.499 120.400 -0.111 0.000 2.472 755 D HA -0.036 4.604 4.640 0.001 0.000 0.237 755 D C -1.707 174.216 176.300 -0.629 0.000 1.141 755 D CA -1.020 52.831 54.000 -0.248 0.000 0.875 755 D CB 1.060 41.791 40.800 -0.114 0.000 1.192 755 D HN -0.105 nan 8.370 nan 0.000 0.450 756 P HA 0.033 nan 4.420 nan 0.000 0.237 756 P C -0.082 176.686 177.300 -0.887 0.000 1.178 756 P CA 0.829 62.971 63.100 -1.596 0.000 0.766 756 P CB 0.182 31.023 31.700 -1.432 0.000 0.876 757 F N -1.519 118.320 119.950 -0.185 0.000 2.495 757 F HA 0.331 4.859 4.527 0.001 0.000 0.272 757 F C 2.518 178.351 175.800 0.055 0.000 0.919 757 F CA 0.617 58.602 58.000 -0.024 0.000 1.178 757 F CB -1.319 37.606 39.000 -0.125 0.000 1.030 757 F HN -0.196 nan 8.300 nan 0.000 0.777 758 G N 0.896 109.792 108.800 0.160 0.000 2.475 758 G HA2 -0.371 3.589 3.960 0.001 0.000 0.220 758 G HA3 -0.371 3.589 3.960 0.001 0.000 0.220 758 G C 1.255 176.190 174.900 0.059 0.000 1.125 758 G CA 1.454 46.603 45.100 0.082 0.000 0.755 758 G HN 0.508 nan 8.290 nan 0.000 0.565 759 N N -1.098 117.606 118.700 0.006 0.000 2.573 759 N HA -0.080 4.660 4.740 0.001 0.000 0.187 759 N C 1.532 176.995 175.510 -0.079 0.000 1.107 759 N CA 0.891 53.909 53.050 -0.054 0.000 0.918 759 N CB -0.424 38.000 38.487 -0.105 0.000 0.966 759 N HN 0.466 nan 8.380 nan 0.000 0.448 760 Y N -0.672 119.628 120.300 0.001 0.000 2.448 760 Y HA 0.187 4.737 4.550 0.001 0.000 0.289 760 Y C 2.188 178.113 175.900 0.043 0.000 1.114 760 Y CA 0.224 58.338 58.100 0.024 0.000 1.235 760 Y CB 0.206 38.674 38.460 0.013 0.000 1.045 760 Y HN -0.014 nan 8.280 nan 0.000 0.554 761 V N -0.953 119.069 119.914 0.181 0.000 2.270 761 V HA -0.270 3.850 4.120 0.001 0.000 0.245 761 V C 2.185 178.355 176.094 0.127 0.000 1.043 761 V CA 1.726 64.100 62.300 0.123 0.000 1.014 761 V CB -0.895 30.965 31.823 0.060 0.000 0.645 761 V HN 0.185 nan 8.190 nan 0.000 0.447 762 V N -0.162 119.797 119.914 0.076 0.000 2.324 762 V HA -0.385 3.736 4.120 0.001 0.000 0.250 762 V C 2.491 178.629 176.094 0.073 0.000 1.060 762 V CA 2.340 64.672 62.300 0.055 0.000 1.042 762 V CB -0.867 30.970 31.823 0.023 0.000 0.650 762 V HN 0.617 nan 8.190 nan 0.000 0.450 763 Q N -1.767 118.080 119.800 0.079 0.000 2.170 763 Q HA -0.220 4.121 4.340 0.001 0.000 0.203 763 Q C 2.180 178.268 176.000 0.147 0.000 0.976 763 Q CA 1.866 57.720 55.803 0.085 0.000 0.858 763 Q CB -0.233 28.539 28.738 0.057 0.000 0.907 763 Q HN 0.739 nan 8.270 nan 0.000 0.433 764 Y N 1.271 121.594 120.300 0.038 0.000 2.133 764 Y HA -0.205 4.346 4.550 0.000 0.000 0.287 764 Y C 1.956 177.872 175.900 0.027 0.000 1.134 764 Y CA 0.989 59.111 58.100 0.037 0.000 1.133 764 Y CB -0.315 38.167 38.460 0.036 0.000 0.987 764 Y HN 0.006 nan 8.280 nan 0.000 0.502 765 I N -0.035 120.585 120.570 0.084 0.000 2.093 765 I HA -0.462 3.709 4.170 0.001 0.000 0.239 765 I C 2.324 178.426 176.117 -0.026 0.000 1.026 765 I CA 2.318 63.626 61.300 0.012 0.000 1.295 765 I CB -0.844 37.185 38.000 0.048 0.000 1.007 765 I HN 0.195 nan 8.210 nan 0.000 0.401 766 I N 0.159 120.738 120.570 0.015 0.000 2.208 766 I HA -0.294 3.876 4.170 0.001 0.000 0.245 766 I C 2.574 178.677 176.117 -0.024 0.000 1.097 766 I CA 1.799 63.114 61.300 0.025 0.000 1.363 766 I CB -0.741 37.282 38.000 0.039 0.000 1.051 766 I HN 0.320 nan 8.210 nan 0.000 0.413 767 T N 0.392 114.895 114.554 -0.086 0.000 2.788 767 T HA -0.155 4.195 4.350 0.001 0.000 0.268 767 T C 2.020 176.579 174.700 -0.234 0.000 1.044 767 T CA 1.133 63.150 62.100 -0.139 0.000 1.139 767 T CB -0.056 68.708 68.868 -0.173 0.000 0.867 767 T HN 0.192 nan 8.240 nan 0.000 0.454 768 K N 0.970 121.155 120.400 -0.358 0.000 2.021 768 K HA 0.019 4.340 4.320 0.001 0.000 0.205 768 K C 2.371 178.842 176.600 -0.215 0.000 1.047 768 K CA 0.937 57.023 56.287 -0.336 0.000 0.943 768 K CB -0.196 32.069 32.500 -0.393 0.000 0.725 768 K HN 0.460 nan 8.250 nan 0.000 0.439 769 E N 0.539 120.630 120.200 -0.183 0.000 2.086 769 E HA -0.202 4.148 4.350 0.001 0.000 0.200 769 E C 1.696 178.050 176.600 -0.409 0.000 1.012 769 E CA 1.400 57.640 56.400 -0.266 0.000 0.812 769 E CB -0.165 29.417 29.700 -0.197 0.000 0.743 769 E HN 0.258 nan 8.360 nan 0.000 0.453 770 A N 0.957 123.648 122.820 -0.215 0.000 2.248 770 A HA -0.149 4.172 4.320 0.001 0.000 0.210 770 A C 1.634 179.167 177.584 -0.086 0.000 1.174 770 A CA 0.772 52.760 52.037 -0.080 0.000 0.750 770 A CB -0.283 18.820 19.000 0.171 0.000 0.780 770 A HN 0.207 nan 8.150 nan 0.000 0.478 771 E N -0.207 119.912 120.200 -0.135 0.000 2.102 771 E HA -0.050 4.300 4.350 0.001 0.000 0.190 771 E C 1.562 178.092 176.600 -0.117 0.000 0.971 771 E CA 0.711 57.050 56.400 -0.102 0.000 0.821 771 E CB -0.041 29.595 29.700 -0.106 0.000 0.777 771 E HN 0.545 nan 8.360 nan 0.000 0.460 772 K N 0.563 120.858 120.400 -0.175 0.000 2.366 772 K HA 0.007 4.327 4.320 0.001 0.000 0.198 772 K C 0.093 176.573 176.600 -0.201 0.000 1.044 772 K CA 0.480 56.665 56.287 -0.170 0.000 0.973 772 K CB -0.071 32.320 32.500 -0.182 0.000 0.767 772 K HN 0.108 nan 8.250 nan 0.000 0.475 773 N N 0.747 119.273 118.700 -0.290 0.000 2.708 773 N HA -0.213 4.528 4.740 0.001 0.000 0.251 773 N C -0.606 174.647 175.510 -0.429 0.000 1.123 773 N CA 0.708 53.587 53.050 -0.285 0.000 0.739 773 N CB -0.657 37.810 38.487 -0.034 0.000 1.113 773 N HN 0.142 nan 8.380 nan 0.000 0.561 774 K N 1.134 121.129 120.400 -0.675 0.000 2.616 774 K HA 0.274 4.594 4.320 0.001 0.000 0.241 774 K C -1.608 174.759 176.600 -0.387 0.000 0.961 774 K CA -0.583 55.489 56.287 -0.358 0.000 0.942 774 K CB 0.559 32.959 32.500 -0.166 0.000 1.153 774 K HN 0.032 nan 8.250 nan 0.000 0.452 775 Y N 2.220 122.532 120.300 0.020 0.000 2.328 775 Y HA 0.233 4.783 4.550 0.001 0.000 0.337 775 Y C 0.655 176.587 175.900 0.053 0.000 1.008 775 Y CA -0.690 57.410 58.100 -0.001 0.000 1.129 775 Y CB 1.551 39.948 38.460 -0.105 0.000 1.185 775 Y HN 0.670 nan 8.280 nan 0.000 0.476 776 D N 0.999 121.450 120.400 0.085 0.000 2.760 776 D HA -0.063 4.578 4.640 0.001 0.000 0.285 776 D C 0.988 177.175 176.300 -0.189 0.000 1.178 776 D CA 0.694 54.638 54.000 -0.093 0.000 1.031 776 D CB -0.170 40.458 40.800 -0.286 0.000 1.544 776 D HN 0.454 nan 8.370 nan 0.000 0.468 777 Y N 0.893 121.238 120.300 0.075 0.000 2.347 777 Y HA 0.140 4.690 4.550 0.000 0.000 0.294 777 Y C 2.455 178.384 175.900 0.048 0.000 1.117 777 Y CA 1.400 59.535 58.100 0.058 0.000 1.184 777 Y CB -0.586 37.898 38.460 0.040 0.000 1.047 777 Y HN -0.035 nan 8.280 nan 0.000 0.546 778 T N -0.578 114.063 114.554 0.145 0.000 2.620 778 T HA -0.297 4.053 4.350 0.001 0.000 0.267 778 T C 1.434 176.114 174.700 -0.034 0.000 1.044 778 T CA 2.411 64.528 62.100 0.028 0.000 1.161 778 T CB -0.582 68.276 68.868 -0.017 0.000 0.862 778 T HN 0.496 nan 8.240 nan 0.000 0.438 779 H N 1.010 120.134 119.070 0.090 0.000 2.293 779 H HA 0.014 4.570 4.556 0.000 0.000 0.300 779 H C 2.466 177.844 175.328 0.083 0.000 1.082 779 H CA 1.352 57.433 56.048 0.056 0.000 1.308 779 H CB -0.039 29.734 29.762 0.019 0.000 1.375 779 H HN 0.326 nan 8.280 nan 0.000 0.495 780 K N 0.334 120.846 120.400 0.188 0.000 2.152 780 K HA -0.154 4.166 4.320 0.001 0.000 0.206 780 K C 2.093 178.805 176.600 0.187 0.000 1.048 780 K CA 1.445 57.825 56.287 0.154 0.000 0.933 780 K CB -0.127 32.456 32.500 0.139 0.000 0.721 780 K HN 0.295 nan 8.250 nan 0.000 0.447 781 I N 0.714 121.384 120.570 0.167 0.000 2.163 781 I HA -0.273 3.897 4.170 0.001 0.000 0.240 781 I C 2.277 178.461 176.117 0.111 0.000 1.081 781 I CA 1.092 62.469 61.300 0.127 0.000 1.353 781 I CB -0.233 37.826 38.000 0.099 0.000 1.054 781 I HN -0.091 nan 8.210 nan 0.000 0.407 782 V N 0.346 120.323 119.914 0.105 0.000 2.392 782 V HA -0.354 3.766 4.120 0.001 0.000 0.249 782 V C 2.451 178.610 176.094 0.108 0.000 1.059 782 V CA 2.429 64.781 62.300 0.086 0.000 1.051 782 V CB -1.047 30.824 31.823 0.080 0.000 0.658 782 V HN 0.546 nan 8.190 nan 0.000 0.455 783 H N -0.690 118.416 119.070 0.060 0.000 2.456 783 H HA -0.086 4.470 4.556 0.001 0.000 0.296 783 H C 2.005 177.356 175.328 0.038 0.000 1.079 783 H CA 1.601 57.679 56.048 0.049 0.000 1.322 783 H CB 0.033 29.829 29.762 0.056 0.000 1.388 783 H HN 0.351 nan 8.280 nan 0.000 0.538 784 L N -0.593 120.698 121.223 0.112 0.000 2.221 784 L HA -0.006 4.334 4.340 0.001 0.000 0.202 784 L C 2.076 178.949 176.870 0.004 0.000 1.074 784 L CA 0.298 55.177 54.840 0.066 0.000 0.795 784 L CB -0.040 42.087 42.059 0.113 0.000 0.960 784 L HN 0.339 nan 8.230 nan 0.000 0.458 785 L N -0.246 120.986 121.223 0.016 0.000 2.022 785 L HA -0.188 4.152 4.340 0.001 0.000 0.204 785 L C 2.496 179.357 176.870 -0.015 0.000 1.076 785 L CA 1.092 55.933 54.840 0.002 0.000 0.749 785 L CB -0.591 41.475 42.059 0.013 0.000 0.903 785 L HN 0.199 nan 8.230 nan 0.000 0.439 786 K N 0.336 120.729 120.400 -0.012 0.000 2.108 786 K HA -0.261 4.059 4.320 0.001 0.000 0.219 786 K C -0.477 176.105 176.600 -0.030 0.000 1.054 786 K CA 2.659 58.935 56.287 -0.018 0.000 0.945 786 K CB -1.106 31.384 32.500 -0.017 0.000 0.728 786 K HN 0.129 nan 8.250 nan 0.000 0.462 787 P HA -0.195 nan 4.420 nan 0.000 0.218 787 P C -0.090 177.194 177.300 -0.028 0.000 1.152 787 P CA 1.694 64.764 63.100 -0.050 0.000 0.857 787 P CB -0.018 31.640 31.700 -0.071 0.000 0.787 788 R N -1.269 119.218 120.500 -0.022 0.000 3.179 788 R HA 0.389 4.729 4.340 0.001 0.000 0.317 788 R C 1.465 177.762 176.300 -0.005 0.000 1.331 788 R CA -0.090 56.002 56.100 -0.012 0.000 1.184 788 R CB -0.118 30.174 30.300 -0.014 0.000 1.408 788 R HN 0.109 nan 8.270 nan 0.000 0.598 789 A N 1.011 123.830 122.820 -0.002 0.000 1.898 789 A HA -0.120 4.200 4.320 0.001 0.000 0.216 789 A C 1.880 179.473 177.584 0.015 0.000 1.181 789 A CA 0.983 53.023 52.037 0.006 0.000 0.620 789 A CB -0.040 18.964 19.000 0.006 0.000 0.819 789 A HN 0.193 nan 8.150 nan 0.000 0.442 790 I N -0.189 120.389 120.570 0.014 0.000 2.193 790 I HA -0.184 3.986 4.170 0.001 0.000 0.240 790 I C 2.396 178.532 176.117 0.032 0.000 1.084 790 I CA 1.692 63.004 61.300 0.020 0.000 1.365 790 I CB -1.456 36.553 38.000 0.014 0.000 1.064 790 I HN 0.558 nan 8.210 nan 0.000 0.410 791 E N 0.970 121.187 120.200 0.027 0.000 2.136 791 E HA -0.250 4.100 4.350 0.001 0.000 0.202 791 E C 2.249 178.885 176.600 0.059 0.000 1.019 791 E CA 1.525 57.948 56.400 0.038 0.000 0.819 791 E CB -0.058 29.655 29.700 0.021 0.000 0.739 791 E HN 0.452 nan 8.360 nan 0.000 0.458 792 L N -0.204 121.042 121.223 0.040 0.000 2.375 792 L HA 0.010 4.351 4.340 0.001 0.000 0.215 792 L C 2.355 179.268 176.870 0.073 0.000 1.108 792 L CA 0.280 55.144 54.840 0.041 0.000 0.830 792 L CB 0.147 42.203 42.059 -0.004 0.000 0.959 792 L HN 0.024 nan 8.230 nan 0.000 0.457 793 S N 0.571 116.311 115.700 0.067 0.000 2.428 793 S HA -0.012 4.458 4.470 0.001 0.000 0.230 793 S C 1.822 176.492 174.600 0.118 0.000 1.014 793 S CA 0.976 59.221 58.200 0.075 0.000 0.957 793 S CB -0.033 63.202 63.200 0.058 0.000 0.784 793 S HN 0.532 nan 8.310 nan 0.000 0.499 794 I N -1.547 119.101 120.570 0.130 0.000 3.783 794 I HA 0.217 4.387 4.170 0.001 0.000 0.310 794 I C 0.828 177.098 176.117 0.256 0.000 1.274 794 I CA -0.031 61.379 61.300 0.183 0.000 1.294 794 I CB -0.278 37.786 38.000 0.106 0.000 1.051 794 I HN 0.145 nan 8.210 nan 0.000 0.435 795 H N 4.353 123.451 119.070 0.046 0.000 2.764 795 H HA 0.120 4.676 4.556 0.000 0.000 0.341 795 H C 0.646 175.734 175.328 -0.401 0.000 1.072 795 H CA 0.321 56.325 56.048 -0.074 0.000 1.444 795 H CB 1.351 31.082 29.762 -0.051 0.000 1.458 795 H HN 0.308 nan 8.280 nan 0.000 0.572 796 K N 3.667 123.262 120.400 -1.342 0.000 2.089 796 K HA -0.181 4.139 4.320 0.001 0.000 0.210 796 K C 1.229 177.153 176.600 -1.128 0.000 1.048 796 K CA 1.701 56.875 56.287 -1.854 0.000 0.926 796 K CB -0.104 31.353 32.500 -1.739 0.000 0.714 796 K HN 0.316 nan 8.250 nan 0.000 0.448 797 F N 0.887 120.730 119.950 -0.179 0.000 2.390 797 F HA 0.244 4.771 4.527 0.000 0.000 0.281 797 F C 2.844 178.628 175.800 -0.027 0.000 1.016 797 F CA 0.471 58.428 58.000 -0.072 0.000 1.286 797 F CB -1.232 37.768 39.000 0.000 0.000 1.134 797 F HN 0.102 nan 8.300 nan 0.000 0.597 798 G N 0.501 109.465 108.800 0.273 0.000 2.606 798 G HA2 -0.399 3.562 3.960 0.001 0.000 0.221 798 G HA3 -0.399 3.562 3.960 0.001 0.000 0.221 798 G C 1.723 176.641 174.900 0.030 0.000 1.152 798 G CA 1.829 46.960 45.100 0.051 0.000 0.765 798 G HN 0.440 nan 8.290 nan 0.000 0.595 799 S N -0.021 115.696 115.700 0.030 0.000 2.520 799 S HA -0.104 4.366 4.470 0.001 0.000 0.249 799 S C 1.740 176.327 174.600 -0.021 0.000 0.983 799 S CA 1.727 59.932 58.200 0.007 0.000 0.958 799 S CB -0.411 62.791 63.200 0.003 0.000 0.750 799 S HN 0.583 nan 8.310 nan 0.000 0.527 800 N N -0.250 118.422 118.700 -0.048 0.000 2.454 800 N HA 0.215 4.955 4.740 0.001 0.000 0.177 800 N C 1.396 176.872 175.510 -0.057 0.000 1.049 800 N CA 0.531 53.536 53.050 -0.075 0.000 0.887 800 N CB 0.217 38.621 38.487 -0.139 0.000 1.095 800 N HN 0.175 nan 8.380 nan 0.000 0.446 801 V N 1.665 121.553 119.914 -0.043 0.000 2.307 801 V HA -0.177 3.944 4.120 0.001 0.000 0.245 801 V C 2.061 178.151 176.094 -0.007 0.000 1.045 801 V CA 1.189 63.474 62.300 -0.026 0.000 1.024 801 V CB -0.374 31.437 31.823 -0.020 0.000 0.651 801 V HN 0.340 nan 8.190 nan 0.000 0.449 802 I N -0.062 120.508 120.570 -0.000 0.000 2.286 802 I HA -0.233 3.938 4.170 0.001 0.000 0.248 802 I C 2.479 178.606 176.117 0.017 0.000 1.115 802 I CA 1.726 63.033 61.300 0.012 0.000 1.392 802 I CB -0.924 37.088 38.000 0.020 0.000 1.065 802 I HN 0.477 nan 8.210 nan 0.000 0.418 803 E N 0.528 120.737 120.200 0.014 0.000 2.208 803 E HA -0.232 4.118 4.350 0.001 0.000 0.193 803 E C 2.048 178.659 176.600 0.017 0.000 0.988 803 E CA 0.754 57.167 56.400 0.022 0.000 0.828 803 E CB 0.133 29.845 29.700 0.019 0.000 0.763 803 E HN 0.188 nan 8.360 nan 0.000 0.478 804 K N 1.356 121.760 120.400 0.007 0.000 1.984 804 K HA -0.118 4.203 4.320 0.001 0.000 0.209 804 K C 1.774 178.382 176.600 0.014 0.000 1.046 804 K CA 1.193 57.486 56.287 0.011 0.000 0.934 804 K CB -0.430 32.074 32.500 0.007 0.000 0.717 804 K HN 0.037 nan 8.250 nan 0.000 0.438 805 I N 0.822 121.398 120.570 0.010 0.000 2.113 805 I HA -0.361 3.809 4.170 0.001 0.000 0.242 805 I C 2.226 178.348 176.117 0.008 0.000 1.064 805 I CA 1.466 62.769 61.300 0.005 0.000 1.320 805 I CB -0.413 37.591 38.000 0.007 0.000 1.028 805 I HN 0.157 nan 8.210 nan 0.000 0.406 806 L N 0.400 121.634 121.223 0.018 0.000 2.043 806 L HA -0.264 4.076 4.340 0.001 0.000 0.212 806 L C 2.426 179.312 176.870 0.026 0.000 1.075 806 L CA 1.686 56.541 54.840 0.026 0.000 0.752 806 L CB -0.684 41.397 42.059 0.036 0.000 0.891 806 L HN 0.312 nan 8.230 nan 0.000 0.432 807 K N -0.998 119.418 120.400 0.026 0.000 2.486 807 K HA 0.020 4.340 4.320 0.001 0.000 0.194 807 K C 0.459 177.072 176.600 0.022 0.000 1.033 807 K CA 0.287 56.592 56.287 0.029 0.000 1.004 807 K CB 0.051 32.570 32.500 0.032 0.000 0.798 807 K HN 0.152 nan 8.250 nan 0.000 0.495 808 T N 1.306 115.866 114.554 0.010 0.000 2.794 808 T HA 0.247 4.597 4.350 0.001 0.000 0.304 808 T C 1.119 175.799 174.700 -0.033 0.000 0.973 808 T CA -0.259 61.839 62.100 -0.003 0.000 0.972 808 T CB 1.272 70.136 68.868 -0.006 0.000 0.952 808 T HN 0.167 nan 8.240 nan 0.000 0.509 809 A N 4.357 127.164 122.820 -0.022 0.000 1.915 809 A HA -0.178 4.142 4.320 0.001 0.000 0.220 809 A C 1.989 179.530 177.584 -0.072 0.000 1.198 809 A CA 2.209 54.229 52.037 -0.029 0.000 0.647 809 A CB -0.797 18.197 19.000 -0.009 0.000 0.825 809 A HN 0.966 nan 8.150 nan 0.000 0.456 810 I N -1.876 118.596 120.570 -0.163 0.000 3.444 810 I HA 0.050 4.220 4.170 0.001 0.000 0.287 810 I C 1.142 177.178 176.117 -0.134 0.000 1.302 810 I CA 1.264 62.441 61.300 -0.205 0.000 1.368 810 I CB 0.191 37.898 38.000 -0.488 0.000 1.048 810 I HN 0.159 nan 8.210 nan 0.000 0.487 811 V N -4.624 115.227 119.914 -0.105 0.000 3.426 811 V HA 0.267 4.387 4.120 0.001 0.000 0.279 811 V C 1.954 178.039 176.094 -0.015 0.000 1.544 811 V CA 0.440 62.711 62.300 -0.050 0.000 1.017 811 V CB -0.327 31.455 31.823 -0.068 0.000 0.821 811 V HN 0.273 nan 8.190 nan 0.000 0.432 812 S N 2.052 117.745 115.700 -0.012 0.000 2.434 812 S HA -0.338 4.133 4.470 0.001 0.000 0.240 812 S C 1.771 176.383 174.600 0.020 0.000 1.052 812 S CA 2.770 60.976 58.200 0.011 0.000 1.198 812 S CB -0.544 62.668 63.200 0.019 0.000 1.124 812 S HN 0.802 nan 8.310 nan 0.000 0.426 813 E N 1.151 121.363 120.200 0.020 0.000 2.049 813 E HA -0.162 4.189 4.350 0.001 0.000 0.198 813 E C -0.537 176.080 176.600 0.027 0.000 1.007 813 E CA 1.539 57.957 56.400 0.029 0.000 0.809 813 E CB -1.306 28.407 29.700 0.022 0.000 0.749 813 E HN 0.438 nan 8.360 nan 0.000 0.450 814 P HA -0.175 nan 4.420 nan 0.000 0.218 814 P C 1.398 178.711 177.300 0.022 0.000 1.148 814 P CA 1.164 64.278 63.100 0.022 0.000 0.822 814 P CB 0.014 31.730 31.700 0.027 0.000 0.784 815 M N -0.858 118.755 119.600 0.022 0.000 2.123 815 M HA -0.061 4.420 4.480 0.001 0.000 0.263 815 M C 1.899 178.212 176.300 0.023 0.000 1.069 815 M CA 1.721 57.033 55.300 0.020 0.000 1.133 815 M CB -1.268 31.343 32.600 0.019 0.000 1.356 815 M HN -0.226 nan 8.290 nan 0.000 0.415 816 I N -0.283 120.305 120.570 0.029 0.000 2.151 816 I HA -0.351 3.820 4.170 0.001 0.000 0.243 816 I C 2.233 178.369 176.117 0.032 0.000 1.080 816 I CA 1.442 62.763 61.300 0.034 0.000 1.339 816 I CB -0.767 37.261 38.000 0.047 0.000 1.039 816 I HN 0.320 nan 8.210 nan 0.000 0.409 817 L N 0.448 121.692 121.223 0.036 0.000 2.265 817 L HA -0.217 4.123 4.340 0.001 0.000 0.215 817 L C 2.540 179.424 176.870 0.022 0.000 1.117 817 L CA 1.021 55.882 54.840 0.035 0.000 0.782 817 L CB -0.397 41.682 42.059 0.034 0.000 0.914 817 L HN 0.287 nan 8.230 nan 0.000 0.441 818 E N 1.010 121.220 120.200 0.016 0.000 2.046 818 E HA -0.181 4.169 4.350 0.001 0.000 0.190 818 E C 2.051 178.655 176.600 0.007 0.000 0.982 818 E CA 1.337 57.742 56.400 0.008 0.000 0.800 818 E CB -0.193 29.509 29.700 0.004 0.000 0.756 818 E HN 0.392 nan 8.360 nan 0.000 0.449 819 I N 0.482 121.057 120.570 0.010 0.000 2.151 819 I HA -0.312 3.858 4.170 0.001 0.000 0.243 819 I C 2.415 178.534 176.117 0.003 0.000 1.080 819 I CA 1.154 62.458 61.300 0.007 0.000 1.339 819 I CB -0.366 37.639 38.000 0.008 0.000 1.039 819 I HN 0.173 nan 8.210 nan 0.000 0.409 820 L N 0.169 121.396 121.223 0.006 0.000 1.976 820 L HA -0.253 4.087 4.340 0.001 0.000 0.209 820 L C 2.425 179.298 176.870 0.005 0.000 1.071 820 L CA 2.010 56.851 54.840 0.003 0.000 0.746 820 L CB -0.894 41.172 42.059 0.013 0.000 0.890 820 L HN 0.397 nan 8.230 nan 0.000 0.432 821 N N -0.184 118.523 118.700 0.011 0.000 2.013 821 N HA -0.209 4.531 4.740 0.001 0.000 0.195 821 N C 1.480 176.992 175.510 0.003 0.000 1.051 821 N CA 1.849 54.904 53.050 0.009 0.000 0.851 821 N CB 0.115 38.608 38.487 0.010 0.000 1.044 821 N HN 0.281 nan 8.380 nan 0.000 0.422 822 N N -0.629 118.072 118.700 0.002 0.000 2.414 822 N HA 0.068 4.808 4.740 0.001 0.000 0.177 822 N C 0.989 176.498 175.510 -0.001 0.000 1.062 822 N CA 0.380 53.429 53.050 -0.001 0.000 0.890 822 N CB -0.090 38.395 38.487 -0.003 0.000 1.070 822 N HN 0.223 nan 8.380 nan 0.000 0.454 823 G N 0.468 109.267 108.800 -0.000 0.000 3.262 823 G HA2 0.272 4.233 3.960 0.001 0.000 0.222 823 G HA3 0.272 4.233 3.960 0.001 0.000 0.222 823 G C 1.044 175.941 174.900 -0.005 0.000 1.269 823 G CA 0.287 45.386 45.100 -0.001 0.000 1.032 823 G HN 0.392 nan 8.290 nan 0.000 0.502 824 G N 0.595 109.392 108.800 -0.005 0.000 2.462 824 G HA2 -0.375 3.586 3.960 0.001 0.000 0.803 824 G HA3 -0.375 3.586 3.960 0.001 0.000 0.803 824 G C 0.957 175.850 174.900 -0.012 0.000 1.391 824 G CA 0.532 45.627 45.100 -0.007 0.000 0.893 824 G HN 0.452 nan 8.290 nan 0.000 0.508 825 E N -1.161 119.031 120.200 -0.014 0.000 2.400 825 E HA -0.005 4.345 4.350 0.001 0.000 0.195 825 E C 2.437 179.027 176.600 -0.016 0.000 1.012 825 E CA 1.159 57.548 56.400 -0.018 0.000 0.875 825 E CB -0.089 29.599 29.700 -0.020 0.000 0.859 825 E HN 0.547 nan 8.360 nan 0.000 0.498 826 T N -0.071 114.476 114.554 -0.012 0.000 2.612 826 T HA -0.078 4.273 4.350 0.001 0.000 0.259 826 T C 1.851 176.546 174.700 -0.009 0.000 1.065 826 T CA 1.303 63.398 62.100 -0.010 0.000 1.167 826 T CB -0.889 67.975 68.868 -0.007 0.000 0.863 826 T HN 0.360 nan 8.240 nan 0.000 0.407 827 G N 1.660 110.456 108.800 -0.007 0.000 2.517 827 G HA2 -0.204 3.756 3.960 0.001 0.000 0.222 827 G HA3 -0.204 3.756 3.960 0.001 0.000 0.222 827 G C 1.419 176.315 174.900 -0.006 0.000 1.109 827 G CA 0.925 46.023 45.100 -0.004 0.000 0.746 827 G HN 0.604 nan 8.290 nan 0.000 0.576 828 I N -0.633 119.930 120.570 -0.011 0.000 3.059 828 I HA -0.029 4.142 4.170 0.001 0.000 0.270 828 I C 2.670 178.777 176.117 -0.017 0.000 1.238 828 I CA 0.370 61.660 61.300 -0.016 0.000 1.478 828 I CB -0.210 37.776 38.000 -0.024 0.000 1.097 828 I HN 0.097 nan 8.210 nan 0.000 0.455 829 Q N 1.401 121.192 119.800 -0.015 0.000 2.049 829 Q HA -0.115 4.225 4.340 0.001 0.000 0.198 829 Q C 2.472 178.463 176.000 -0.016 0.000 0.971 829 Q CA 1.929 57.723 55.803 -0.015 0.000 0.833 829 Q CB -0.050 28.680 28.738 -0.013 0.000 0.896 829 Q HN 0.496 nan 8.270 nan 0.000 0.434 830 S N 1.401 117.092 115.700 -0.014 0.000 2.372 830 S HA -0.209 4.261 4.470 0.001 0.000 0.227 830 S C 2.036 176.622 174.600 -0.024 0.000 1.044 830 S CA 1.337 59.528 58.200 -0.016 0.000 1.050 830 S CB -0.483 62.713 63.200 -0.006 0.000 0.901 830 S HN 0.198 nan 8.310 nan 0.000 0.447 831 L N 0.752 121.965 121.223 -0.016 0.000 2.046 831 L HA -0.031 4.310 4.340 0.001 0.000 0.208 831 L C 2.281 179.126 176.870 -0.041 0.000 1.077 831 L CA 1.108 55.938 54.840 -0.017 0.000 0.747 831 L CB -0.806 41.250 42.059 -0.005 0.000 0.896 831 L HN 0.264 nan 8.230 nan 0.000 0.432 832 L N -0.572 120.632 121.223 -0.030 0.000 2.046 832 L HA -0.187 4.154 4.340 0.001 0.000 0.208 832 L C 2.107 178.958 176.870 -0.032 0.000 1.077 832 L CA 1.841 56.671 54.840 -0.016 0.000 0.747 832 L CB -0.810 41.249 42.059 0.001 0.000 0.896 832 L HN 0.350 nan 8.230 nan 0.000 0.432 833 N N -0.735 117.933 118.700 -0.052 0.000 2.409 833 N HA -0.036 4.704 4.740 0.001 0.000 0.174 833 N C 0.178 175.573 175.510 -0.191 0.000 1.037 833 N CA 0.329 53.341 53.050 -0.063 0.000 0.898 833 N CB -0.110 38.363 38.487 -0.023 0.000 1.010 833 N HN 0.448 nan 8.380 nan 0.000 0.445 834 D N -0.239 120.050 120.400 -0.186 0.000 2.339 834 D HA 0.112 4.752 4.640 0.001 0.000 0.245 834 D C 1.072 177.160 176.300 -0.353 0.000 1.115 834 D CA -0.130 53.730 54.000 -0.232 0.000 0.917 834 D CB 1.012 41.727 40.800 -0.142 0.000 1.192 834 D HN 0.011 nan 8.370 nan 0.000 0.428 835 S N 1.380 116.795 115.700 -0.474 0.000 2.447 835 S HA -0.152 4.319 4.470 0.001 0.000 0.233 835 S C 1.270 175.644 174.600 -0.378 0.000 1.006 835 S CA 0.802 58.676 58.200 -0.544 0.000 0.957 835 S CB -0.398 62.393 63.200 -0.681 0.000 0.773 835 S HN 0.569 nan 8.310 nan 0.000 0.507 836 Y N 1.729 122.023 120.300 -0.011 0.000 2.333 836 Y HA 0.424 4.974 4.550 0.000 0.000 0.287 836 Y C 2.914 178.860 175.900 0.077 0.000 1.149 836 Y CA -0.435 57.696 58.100 0.052 0.000 1.193 836 Y CB -1.354 37.077 38.460 -0.048 0.000 1.175 836 Y HN 0.238 nan 8.280 nan 0.000 0.518 837 G N 1.133 110.023 108.800 0.150 0.000 2.606 837 G HA2 -0.469 3.491 3.960 0.001 0.000 0.221 837 G HA3 -0.469 3.491 3.960 0.001 0.000 0.221 837 G C 1.619 176.541 174.900 0.037 0.000 1.152 837 G CA 1.835 46.980 45.100 0.076 0.000 0.765 837 G HN 0.474 nan 8.290 nan 0.000 0.595 838 N N 0.566 119.233 118.700 -0.055 0.000 2.106 838 N HA -0.290 4.450 4.740 0.001 0.000 0.200 838 N C 1.913 177.363 175.510 -0.101 0.000 1.014 838 N CA 2.562 55.519 53.050 -0.156 0.000 0.891 838 N CB -0.865 37.392 38.487 -0.384 0.000 1.069 838 N HN 0.492 nan 8.380 nan 0.000 0.490 839 Y N -0.276 120.022 120.300 -0.002 0.000 2.200 839 Y HA -0.013 4.537 4.550 0.000 0.000 0.290 839 Y C 2.604 178.517 175.900 0.021 0.000 1.137 839 Y CA 1.100 59.211 58.100 0.018 0.000 1.163 839 Y CB -0.569 37.908 38.460 0.029 0.000 0.988 839 Y HN -0.060 nan 8.280 nan 0.000 0.518 840 V N 0.167 120.192 119.914 0.185 0.000 2.231 840 V HA -0.347 3.774 4.120 0.001 0.000 0.250 840 V C 2.394 178.530 176.094 0.071 0.000 1.058 840 V CA 2.019 64.383 62.300 0.107 0.000 1.022 840 V CB -0.957 30.916 31.823 0.083 0.000 0.640 840 V HN 0.378 nan 8.190 nan 0.000 0.445 841 L N 0.276 121.526 121.223 0.045 0.000 2.081 841 L HA -0.253 4.087 4.340 0.001 0.000 0.212 841 L C 2.515 179.396 176.870 0.018 0.000 1.080 841 L CA 2.583 57.433 54.840 0.017 0.000 0.754 841 L CB -1.028 41.028 42.059 -0.005 0.000 0.893 841 L HN 0.608 nan 8.230 nan 0.000 0.433 842 Q N -1.763 118.051 119.800 0.024 0.000 2.123 842 Q HA -0.163 4.177 4.340 0.001 0.000 0.199 842 Q C 1.760 177.796 176.000 0.059 0.000 0.966 842 Q CA 2.003 57.823 55.803 0.029 0.000 0.845 842 Q CB -0.168 28.578 28.738 0.014 0.000 0.907 842 Q HN 0.526 nan 8.270 nan 0.000 0.439 843 T N 1.163 115.764 114.554 0.078 0.000 2.777 843 T HA -0.031 4.319 4.350 0.001 0.000 0.266 843 T C 1.909 176.653 174.700 0.073 0.000 1.040 843 T CA 1.288 63.436 62.100 0.079 0.000 1.141 843 T CB -0.405 68.512 68.868 0.082 0.000 0.868 843 T HN 0.500 nan 8.240 nan 0.000 0.444 844 A N 1.549 124.406 122.820 0.062 0.000 1.873 844 A HA -0.101 4.219 4.320 0.001 0.000 0.218 844 A C 2.308 179.942 177.584 0.085 0.000 1.193 844 A CA 1.542 53.615 52.037 0.060 0.000 0.629 844 A CB -1.054 17.969 19.000 0.038 0.000 0.826 844 A HN 0.476 nan 8.150 nan 0.000 0.447 845 L N -0.738 120.528 121.223 0.071 0.000 2.017 845 L HA -0.229 4.111 4.340 0.001 0.000 0.208 845 L C 2.497 179.511 176.870 0.239 0.000 1.073 845 L CA 1.920 56.829 54.840 0.115 0.000 0.745 845 L CB -0.711 41.373 42.059 0.040 0.000 0.894 845 L HN 0.582 nan 8.230 nan 0.000 0.432 846 D N 0.087 120.574 120.400 0.145 0.000 2.104 846 D HA -0.221 4.420 4.640 0.001 0.000 0.194 846 D C 2.030 178.413 176.300 0.139 0.000 0.994 846 D CA 1.364 55.433 54.000 0.115 0.000 0.830 846 D CB 0.182 41.023 40.800 0.069 0.000 0.959 846 D HN 0.031 nan 8.370 nan 0.000 0.452 847 I N 0.923 121.570 120.570 0.129 0.000 2.086 847 I HA -0.217 3.953 4.170 0.001 0.000 0.233 847 I C 2.746 178.953 176.117 0.151 0.000 1.060 847 I CA 1.507 62.875 61.300 0.113 0.000 1.326 847 I CB -1.660 36.390 38.000 0.083 0.000 1.067 847 I HN 0.239 nan 8.210 nan 0.000 0.398 848 S N 0.105 115.908 115.700 0.173 0.000 2.393 848 S HA -0.415 4.056 4.470 0.001 0.000 0.234 848 S C 2.065 176.794 174.600 0.215 0.000 1.064 848 S CA 2.240 60.558 58.200 0.197 0.000 1.088 848 S CB -1.463 61.868 63.200 0.218 0.000 0.939 848 S HN 0.637 nan 8.310 nan 0.000 0.448 849 H N 2.278 121.467 119.070 0.199 0.000 2.255 849 H HA -0.173 4.383 4.556 0.000 0.000 0.290 849 H C 2.119 177.356 175.328 -0.152 0.000 1.087 849 H CA 2.574 58.478 56.048 -0.240 0.000 1.213 849 H CB -0.251 29.330 29.762 -0.300 0.000 1.349 849 H HN 0.543 nan 8.280 nan 0.000 0.487 850 K N -0.305 120.185 120.400 0.150 0.000 2.097 850 K HA -0.132 4.189 4.320 0.001 0.000 0.205 850 K C 2.526 179.145 176.600 0.032 0.000 1.050 850 K CA 1.427 57.764 56.287 0.084 0.000 0.938 850 K CB -0.018 32.535 32.500 0.088 0.000 0.718 850 K HN 0.431 nan 8.250 nan 0.000 0.442 851 Q N 0.224 120.054 119.800 0.050 0.000 2.062 851 Q HA -0.005 4.336 4.340 0.001 0.000 0.196 851 Q C 0.351 176.368 176.000 0.029 0.000 0.967 851 Q CA 0.815 56.641 55.803 0.039 0.000 0.832 851 Q CB 0.305 29.075 28.738 0.052 0.000 0.899 851 Q HN 0.156 nan 8.270 nan 0.000 0.442 852 N N 0.729 119.455 118.700 0.044 0.000 2.607 852 N HA 0.015 4.755 4.740 0.001 0.000 0.271 852 N C -0.331 175.221 175.510 0.070 0.000 1.142 852 N CA 0.042 53.125 53.050 0.055 0.000 0.810 852 N CB 0.849 39.384 38.487 0.081 0.000 1.306 852 N HN 0.011 nan 8.380 nan 0.000 0.536 853 D N 1.359 121.766 120.400 0.012 0.000 4.047 853 D HA -0.322 4.319 4.640 0.001 0.000 0.199 853 D C 0.858 177.227 176.300 0.115 0.000 1.319 853 D CA 2.176 56.180 54.000 0.006 0.000 0.865 853 D CB -0.033 40.778 40.800 0.019 0.000 0.911 853 D HN 0.700 nan 8.370 nan 0.000 0.579 854 Y N 0.471 120.782 120.300 0.018 0.000 2.500 854 Y HA 0.222 4.772 4.550 0.000 0.000 0.284 854 Y C 2.236 178.167 175.900 0.050 0.000 1.118 854 Y CA 0.064 58.184 58.100 0.033 0.000 1.241 854 Y CB -0.395 38.073 38.460 0.013 0.000 1.171 854 Y HN -0.120 nan 8.280 nan 0.000 0.540 855 L N -0.282 121.177 121.223 0.392 0.000 2.046 855 L HA -0.240 4.100 4.340 0.001 0.000 0.208 855 L C 2.317 179.252 176.870 0.107 0.000 1.077 855 L CA 2.119 57.102 54.840 0.238 0.000 0.747 855 L CB -0.782 41.399 42.059 0.203 0.000 0.896 855 L HN 0.372 nan 8.230 nan 0.000 0.432 856 Y N 1.087 121.396 120.300 0.014 0.000 2.030 856 Y HA -0.369 4.182 4.550 0.001 0.000 0.274 856 Y C 2.690 178.552 175.900 -0.064 0.000 1.153 856 Y CA 1.855 59.948 58.100 -0.012 0.000 1.115 856 Y CB -0.219 38.226 38.460 -0.025 0.000 0.969 856 Y HN -0.026 nan 8.280 nan 0.000 0.488 857 K N -0.287 120.174 120.400 0.102 0.000 2.001 857 K HA -0.323 3.997 4.320 0.001 0.000 0.223 857 K C 2.197 178.663 176.600 -0.223 0.000 1.055 857 K CA 2.160 58.402 56.287 -0.076 0.000 0.965 857 K CB -0.478 31.982 32.500 -0.067 0.000 0.730 857 K HN 0.135 nan 8.250 nan 0.000 0.449 858 R N 1.157 121.476 120.500 -0.301 0.000 2.170 858 R HA -0.073 4.267 4.340 0.001 0.000 0.242 858 R C 2.072 178.261 176.300 -0.184 0.000 1.145 858 R CA 1.021 56.946 56.100 -0.292 0.000 0.984 858 R CB -0.431 29.645 30.300 -0.374 0.000 0.869 858 R HN 0.317 nan 8.270 nan 0.000 0.455 859 L N -1.276 119.840 121.223 -0.178 0.000 2.130 859 L HA 0.007 4.347 4.340 0.001 0.000 0.200 859 L C 1.778 178.517 176.870 -0.220 0.000 1.075 859 L CA 1.206 55.951 54.840 -0.159 0.000 0.768 859 L CB -0.531 41.452 42.059 -0.126 0.000 0.933 859 L HN 0.221 nan 8.230 nan 0.000 0.451 860 S N 0.063 115.543 115.700 -0.366 0.000 2.559 860 S HA -0.216 4.254 4.470 0.001 0.000 0.250 860 S C 1.451 175.889 174.600 -0.270 0.000 0.977 860 S CA 1.592 59.526 58.200 -0.444 0.000 0.958 860 S CB -0.373 62.302 63.200 -0.875 0.000 0.751 860 S HN 0.755 nan 8.310 nan 0.000 0.534 861 E N -0.496 119.584 120.200 -0.200 0.000 2.447 861 E HA 0.179 4.530 4.350 0.001 0.000 0.204 861 E C 1.493 178.035 176.600 -0.098 0.000 0.977 861 E CA 0.009 56.329 56.400 -0.135 0.000 0.950 861 E CB -0.204 29.422 29.700 -0.124 0.000 0.975 861 E HN 0.614 nan 8.360 nan 0.000 0.496 862 I N 1.123 121.633 120.570 -0.100 0.000 3.603 862 I HA -0.016 4.154 4.170 0.001 0.000 0.297 862 I C 1.712 177.790 176.117 -0.066 0.000 1.269 862 I CA 0.011 61.268 61.300 -0.071 0.000 1.361 862 I CB 0.489 38.451 38.000 -0.064 0.000 1.063 862 I HN -0.005 nan 8.210 nan 0.000 0.448 863 V N 1.045 120.909 119.914 -0.085 0.000 2.300 863 V HA -0.101 4.020 4.120 0.001 0.000 0.241 863 V C 2.804 178.864 176.094 -0.056 0.000 1.034 863 V CA 1.641 63.897 62.300 -0.072 0.000 1.021 863 V CB -0.884 30.881 31.823 -0.095 0.000 0.662 863 V HN 0.427 nan 8.190 nan 0.000 0.458 864 A N 1.034 123.816 122.820 -0.063 0.000 1.923 864 A HA -0.259 4.061 4.320 0.001 0.000 0.222 864 A C 0.474 178.047 177.584 -0.019 0.000 1.258 864 A CA 2.902 54.920 52.037 -0.032 0.000 0.670 864 A CB -2.249 16.736 19.000 -0.025 0.000 0.834 864 A HN 0.579 nan 8.150 nan 0.000 0.470 865 P HA 0.056 nan 4.420 nan 0.000 0.233 865 P C 0.945 178.233 177.300 -0.019 0.000 1.167 865 P CA 0.575 63.664 63.100 -0.018 0.000 0.770 865 P CB -0.000 31.687 31.700 -0.021 0.000 0.837 866 L N -1.834 119.376 121.223 -0.022 0.000 2.567 866 L HA 0.120 4.461 4.340 0.001 0.000 0.225 866 L C 1.051 177.910 176.870 -0.019 0.000 1.119 866 L CA 0.084 54.912 54.840 -0.020 0.000 0.871 866 L CB -0.250 41.797 42.059 -0.020 0.000 1.036 866 L HN -0.083 nan 8.230 nan 0.000 0.459 867 L N 2.420 123.631 121.223 -0.020 0.000 2.583 867 L HA 0.157 4.497 4.340 0.001 0.000 0.239 867 L C -0.249 176.607 176.870 -0.023 0.000 1.347 867 L CA -0.296 54.530 54.840 -0.023 0.000 1.246 867 L CB -0.068 41.977 42.059 -0.022 0.000 1.496 867 L HN 0.021 nan 8.230 nan 0.000 0.413 868 V N -2.370 117.531 119.914 -0.022 0.000 2.789 868 V HA 1.054 5.174 4.120 0.001 0.000 0.311 868 V C 0.333 176.413 176.094 -0.024 0.000 1.073 868 V CA 0.126 62.413 62.300 -0.022 0.000 0.921 868 V CB 1.425 33.237 31.823 -0.017 0.000 1.009 868 V HN 0.541 nan 8.190 nan 0.000 0.426 869 G N 4.696 113.481 108.800 -0.025 0.000 2.466 869 G HA2 -0.103 3.858 3.960 0.001 0.000 0.218 869 G HA3 -0.103 3.858 3.960 0.001 0.000 0.218 869 G C -1.951 172.929 174.900 -0.034 0.000 1.237 869 G CA 0.073 45.158 45.100 -0.026 0.000 0.954 869 G HN 0.769 nan 8.290 nan 0.000 0.580 870 P HA 0.117 nan 4.420 nan 0.000 0.223 870 P C 2.097 179.357 177.300 -0.067 0.000 1.151 870 P CA 1.373 64.447 63.100 -0.043 0.000 0.787 870 P CB -0.114 31.567 31.700 -0.033 0.000 0.788 871 I N -0.474 120.058 120.570 -0.063 0.000 2.208 871 I HA -0.239 3.932 4.170 0.001 0.000 0.245 871 I C 2.248 178.283 176.117 -0.136 0.000 1.097 871 I CA 1.381 62.624 61.300 -0.096 0.000 1.363 871 I CB -0.837 37.133 38.000 -0.049 0.000 1.051 871 I HN -0.081 nan 8.210 nan 0.000 0.413 872 R N 1.155 121.600 120.500 -0.091 0.000 2.211 872 R HA -0.138 4.203 4.340 0.001 0.000 0.240 872 R C 1.820 178.060 176.300 -0.100 0.000 1.144 872 R CA 1.161 57.210 56.100 -0.085 0.000 0.992 872 R CB -0.490 29.778 30.300 -0.055 0.000 0.869 872 R HN 0.571 nan 8.270 nan 0.000 0.462 873 N N 0.327 118.961 118.700 -0.109 0.000 2.258 873 N HA -0.076 4.665 4.740 0.001 0.000 0.183 873 N C 1.089 176.514 175.510 -0.140 0.000 1.029 873 N CA 1.122 54.112 53.050 -0.101 0.000 0.857 873 N CB -0.578 37.864 38.487 -0.076 0.000 1.008 873 N HN 0.240 nan 8.380 nan 0.000 0.433 874 T N 0.957 115.384 114.554 -0.211 0.000 2.779 874 T HA -0.031 4.319 4.350 0.001 0.000 0.348 874 T C -1.681 172.849 174.700 -0.284 0.000 1.090 874 T CA -0.784 61.142 62.100 -0.290 0.000 1.111 874 T CB 0.735 69.263 68.868 -0.566 0.000 1.026 874 T HN -0.065 nan 8.240 nan 0.000 0.547 875 P HA -0.196 nan 4.420 nan 0.000 0.214 875 P C 1.694 178.920 177.300 -0.122 0.000 1.163 875 P CA 1.894 64.940 63.100 -0.090 0.000 0.883 875 P CB -0.301 31.401 31.700 0.003 0.000 0.788 876 H N -1.463 117.538 119.070 -0.116 0.000 2.387 876 H HA 0.022 4.578 4.556 0.000 0.000 0.299 876 H C 2.072 177.329 175.328 -0.119 0.000 1.090 876 H CA 1.755 57.704 56.048 -0.164 0.000 1.332 876 H CB -1.496 28.132 29.762 -0.223 0.000 1.386 876 H HN 0.101 nan 8.280 nan 0.000 0.516 877 G N 1.362 109.911 108.800 -0.420 0.000 2.418 877 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 877 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 877 G C 1.830 176.653 174.900 -0.129 0.000 1.158 877 G CA 0.703 45.667 45.100 -0.227 0.000 0.771 877 G HN 0.383 nan 8.290 nan 0.000 0.545 878 K N 0.111 120.431 120.400 -0.134 0.000 2.063 878 K HA -0.084 4.236 4.320 0.001 0.000 0.208 878 K C 2.788 179.358 176.600 -0.051 0.000 1.048 878 K CA 1.104 57.343 56.287 -0.079 0.000 0.928 878 K CB -0.091 32.365 32.500 -0.072 0.000 0.713 878 K HN 0.145 nan 8.250 nan 0.000 0.442 879 R N 0.706 121.174 120.500 -0.053 0.000 2.062 879 R HA -0.005 4.335 4.340 0.001 0.000 0.229 879 R C 2.298 178.583 176.300 -0.025 0.000 1.128 879 R CA 0.916 56.996 56.100 -0.033 0.000 0.960 879 R CB -0.784 29.494 30.300 -0.038 0.000 0.855 879 R HN 0.196 nan 8.270 nan 0.000 0.432 880 I N 1.554 122.104 120.570 -0.033 0.000 2.236 880 I HA -0.272 3.899 4.170 0.001 0.000 0.249 880 I C 2.364 178.473 176.117 -0.013 0.000 1.102 880 I CA 1.567 62.853 61.300 -0.024 0.000 1.365 880 I CB -0.565 37.420 38.000 -0.026 0.000 1.051 880 I HN 0.104 nan 8.210 nan 0.000 0.420 881 I N 0.163 120.725 120.570 -0.013 0.000 2.617 881 I HA -0.098 4.072 4.170 0.001 0.000 0.256 881 I C 2.631 178.766 176.117 0.029 0.000 1.167 881 I CA 0.950 62.254 61.300 0.007 0.000 1.469 881 I CB -0.709 37.291 38.000 0.000 0.000 1.098 881 I HN 0.170 nan 8.210 nan 0.000 0.436 882 G N 1.500 110.310 108.800 0.016 0.000 2.442 882 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 882 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 882 G C 1.663 176.585 174.900 0.036 0.000 1.141 882 G CA 0.564 45.678 45.100 0.023 0.000 0.763 882 G HN 0.129 nan 8.290 nan 0.000 0.554 883 M N 0.244 119.862 119.600 0.031 0.000 2.159 883 M HA 0.100 4.580 4.480 0.001 0.000 0.263 883 M C 2.568 178.935 176.300 0.113 0.000 1.063 883 M CA 0.752 56.083 55.300 0.052 0.000 1.110 883 M CB -1.192 31.432 32.600 0.041 0.000 1.374 883 M HN 0.181 nan 8.290 nan 0.000 0.411 884 L N -1.407 119.860 121.223 0.073 0.000 2.083 884 L HA -0.172 4.169 4.340 0.001 0.000 0.209 884 L C 1.513 178.400 176.870 0.028 0.000 1.083 884 L CA 1.087 55.942 54.840 0.025 0.000 0.752 884 L CB -0.387 41.676 42.059 0.006 0.000 0.899 884 L HN 0.333 nan 8.230 nan 0.000 0.433 885 H N 0.000 119.153 119.070 0.139 0.000 2.539 885 H HA 0.000 4.556 4.556 0.001 0.000 0.296 885 H CA 0.000 56.139 56.048 0.151 0.000 1.023 885 H CB 0.000 29.812 29.762 0.083 0.000 1.292 885 H HN 0.000 nan 8.280 nan 0.000 0.496