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 1uer_1_D DATA FIRST_RESID 601 DATA SEQUENCE MTHELISLPY AVDALAPVIS KETVEFHHGK HLKTYVDNLN KLIIGTEFEN DATA SEQUENCE ADLNTIVQKS EGGIFNNAGQ TLNHNLYFTQ FRPGKGGAPK GKLGEAIDKQ DATA SEQUENCE FGSFEKFKEE FNTAGTTLFG SGWVWLASDA NGKLSIEKEP NAGNPVRKGL DATA SEQUENCE NPLLGFDVWE HAYYLTYQNR RADHLKDLWS IVDWDIVESR Y 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 601 M HA 0.000 nan 4.480 nan 0.000 0.227 601 M C 0.000 176.110 176.300 -0.317 0.000 1.140 601 M CA 0.000 55.149 55.300 -0.251 0.000 0.988 601 M CB 0.000 32.324 32.600 -0.460 0.000 1.302 602 T N 1.777 116.189 114.554 -0.237 0.000 3.400 602 T HA 0.288 4.638 4.350 -0.001 0.000 0.362 602 T C -0.047 174.605 174.700 -0.080 0.000 1.823 602 T CA -0.389 61.665 62.100 -0.077 0.000 1.374 602 T CB -0.593 68.264 68.868 -0.018 0.000 1.130 602 T HN 0.432 nan 8.240 nan 0.000 0.744 603 H N 2.476 121.554 119.070 0.015 0.000 3.152 603 H HA 0.015 4.571 4.556 -0.001 0.000 0.319 603 H C 0.412 175.747 175.328 0.012 0.000 0.994 603 H CA 0.443 56.499 56.048 0.013 0.000 1.370 603 H CB 0.626 30.395 29.762 0.012 0.000 1.322 603 H HN 0.559 nan 8.280 nan 0.000 0.590 604 E N 1.680 121.945 120.200 0.107 0.000 2.235 604 E HA 0.361 4.711 4.350 -0.001 0.000 0.265 604 E C -0.786 175.856 176.600 0.070 0.000 0.940 604 E CA -1.251 55.189 56.400 0.067 0.000 0.819 604 E CB 1.217 30.940 29.700 0.037 0.000 1.206 604 E HN 0.326 nan 8.360 nan 0.000 0.409 605 L N 2.578 123.825 121.223 0.041 0.000 2.407 605 L HA 0.289 4.629 4.340 -0.001 0.000 0.282 605 L C -0.480 176.439 176.870 0.082 0.000 1.110 605 L CA -0.164 54.691 54.840 0.024 0.000 0.863 605 L CB -0.212 41.821 42.059 -0.043 0.000 1.207 605 L HN 0.769 nan 8.230 nan 0.000 0.454 606 I N 3.919 124.572 120.570 0.138 0.000 2.919 606 I HA -0.091 4.079 4.170 -0.001 0.000 0.303 606 I C 0.669 176.893 176.117 0.178 0.000 1.221 606 I CA 0.809 62.204 61.300 0.158 0.000 1.444 606 I CB 0.629 38.750 38.000 0.202 0.000 1.331 606 I HN 0.810 nan 8.210 nan 0.000 0.572 607 S N 7.076 122.809 115.700 0.056 0.000 2.523 607 S HA 0.376 4.845 4.470 -0.001 0.000 0.275 607 S C -0.194 174.303 174.600 -0.171 0.000 1.281 607 S CA -0.812 57.369 58.200 -0.033 0.000 1.050 607 S CB 0.368 63.544 63.200 -0.040 0.000 0.937 607 S HN 0.499 nan 8.310 nan 0.000 0.492 608 L N 6.915 127.917 121.223 -0.368 0.000 2.410 608 L HA 0.264 4.603 4.340 -0.001 0.000 0.273 608 L C -1.221 175.338 176.870 -0.518 0.000 1.152 608 L CA -1.232 53.239 54.840 -0.615 0.000 0.855 608 L CB 0.659 42.245 42.059 -0.789 0.000 1.129 608 L HN 0.619 nan 8.230 nan 0.000 0.463 609 P HA 0.098 nan 4.420 nan 0.000 0.249 609 P C -1.328 175.845 177.300 -0.212 0.000 1.544 609 P CA 0.202 63.114 63.100 -0.313 0.000 0.932 609 P CB -0.117 31.489 31.700 -0.157 0.000 1.524 610 Y N -3.982 116.303 120.300 -0.025 0.000 2.774 610 Y HA 0.647 5.197 4.550 -0.001 0.000 0.346 610 Y C -0.986 174.890 175.900 -0.040 0.000 1.222 610 Y CA -2.564 55.527 58.100 -0.016 0.000 1.088 610 Y CB -0.093 38.372 38.460 0.009 0.000 1.354 610 Y HN -0.043 nan 8.280 nan 0.000 0.455 611 A N 0.961 123.926 122.820 0.241 0.000 2.386 611 A HA 0.480 4.800 4.320 -0.001 0.000 0.248 611 A C 1.250 178.957 177.584 0.206 0.000 1.082 611 A CA -0.032 52.087 52.037 0.136 0.000 0.789 611 A CB 0.180 19.227 19.000 0.078 0.000 1.025 611 A HN 1.733 nan 8.150 nan 0.000 0.490 612 V N -0.745 119.230 119.914 0.102 0.000 2.867 612 V HA -0.128 3.992 4.120 -0.001 0.000 0.260 612 V C 1.053 177.191 176.094 0.074 0.000 1.099 612 V CA 2.221 64.577 62.300 0.093 0.000 1.122 612 V CB -0.949 30.887 31.823 0.022 0.000 0.708 612 V HN 0.871 nan 8.190 nan 0.000 0.490 613 D N 0.389 120.819 120.400 0.050 0.000 2.369 613 D HA 0.259 4.898 4.640 -0.001 0.000 0.211 613 D C 1.696 177.991 176.300 -0.007 0.000 1.077 613 D CA 0.726 54.738 54.000 0.021 0.000 0.842 613 D CB 0.498 41.307 40.800 0.015 0.000 0.947 613 D HN 0.502 nan 8.370 nan 0.000 0.509 614 A N 0.599 123.409 122.820 -0.018 0.000 2.066 614 A HA 0.074 4.394 4.320 -0.001 0.000 0.218 614 A C 2.036 179.525 177.584 -0.158 0.000 1.157 614 A CA 0.527 52.517 52.037 -0.078 0.000 0.670 614 A CB -0.479 18.476 19.000 -0.075 0.000 0.804 614 A HN 0.323 nan 8.150 nan 0.000 0.453 615 L N -0.719 120.391 121.223 -0.189 0.000 2.667 615 L HA 0.278 4.617 4.340 -0.001 0.000 0.232 615 L C 1.107 177.903 176.870 -0.124 0.000 1.138 615 L CA -0.197 54.513 54.840 -0.217 0.000 0.921 615 L CB -0.372 41.505 42.059 -0.304 0.000 1.180 615 L HN 0.337 nan 8.230 nan 0.000 0.487 616 A N 1.453 124.232 122.820 -0.067 0.000 2.407 616 A HA 0.376 4.695 4.320 -0.001 0.000 0.248 616 A C -1.094 176.465 177.584 -0.042 0.000 1.082 616 A CA -0.715 51.301 52.037 -0.035 0.000 0.785 616 A CB -0.152 18.839 19.000 -0.016 0.000 1.020 616 A HN 0.096 nan 8.150 nan 0.000 0.489 617 P HA 0.088 nan 4.420 nan 0.000 0.261 617 P C 1.025 178.323 177.300 -0.003 0.000 1.268 617 P CA 0.187 63.270 63.100 -0.027 0.000 0.833 617 P CB 0.177 31.850 31.700 -0.045 0.000 1.231 618 V N 0.605 120.520 119.914 0.001 0.000 2.343 618 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 618 V C 1.507 177.687 176.094 0.144 0.000 1.051 618 V CA 1.420 63.766 62.300 0.076 0.000 1.036 618 V CB -0.471 31.307 31.823 -0.075 0.000 0.654 618 V HN 0.087 nan 8.190 nan 0.000 0.451 619 I N 0.827 121.415 120.570 0.030 0.000 2.466 619 I HA 0.255 4.425 4.170 -0.001 0.000 0.279 619 I C 0.361 176.527 176.117 0.081 0.000 1.033 619 I CA -0.272 61.085 61.300 0.095 0.000 1.123 619 I CB 1.562 39.586 38.000 0.040 0.000 1.237 619 I HN 0.196 nan 8.210 nan 0.000 0.460 620 S N 5.258 121.023 115.700 0.108 0.000 2.580 620 S HA 0.071 4.541 4.470 -0.001 0.000 0.266 620 S C 1.276 175.937 174.600 0.101 0.000 1.354 620 S CA -0.240 58.009 58.200 0.082 0.000 1.008 620 S CB 1.395 64.643 63.200 0.080 0.000 0.898 620 S HN 0.793 nan 8.310 nan 0.000 0.555 621 K N 0.864 121.305 120.400 0.070 0.000 2.063 621 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 621 K C 1.609 178.258 176.600 0.082 0.000 1.048 621 K CA 2.026 58.351 56.287 0.064 0.000 0.928 621 K CB -0.422 32.099 32.500 0.034 0.000 0.713 621 K HN 0.729 nan 8.250 nan 0.000 0.442 622 E N 0.133 120.397 120.200 0.105 0.000 2.077 622 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 622 E C 1.987 178.762 176.600 0.293 0.000 0.989 622 E CA 1.808 58.301 56.400 0.155 0.000 0.800 622 E CB -0.518 29.319 29.700 0.228 0.000 0.746 622 E HN 0.327 nan 8.360 nan 0.000 0.452 623 T N 0.210 114.942 114.554 0.296 0.000 2.737 623 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 623 T C 2.000 176.951 174.700 0.418 0.000 1.038 623 T CA 1.159 63.486 62.100 0.379 0.000 1.144 623 T CB -0.332 68.723 68.868 0.311 0.000 0.866 623 T HN -0.031 nan 8.240 nan 0.000 0.434 624 V N 1.593 121.699 119.914 0.320 0.000 2.332 624 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 624 V C 2.460 178.678 176.094 0.207 0.000 1.055 624 V CA 1.795 64.280 62.300 0.308 0.000 1.038 624 V CB -0.593 31.347 31.823 0.195 0.000 0.651 624 V HN 0.574 nan 8.190 nan 0.000 0.450 625 E N -0.715 119.540 120.200 0.092 0.000 2.051 625 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 625 E C 2.104 178.659 176.600 -0.075 0.000 0.991 625 E CA 1.529 57.892 56.400 -0.062 0.000 0.799 625 E CB -0.216 29.347 29.700 -0.229 0.000 0.748 625 E HN 0.591 nan 8.360 nan 0.000 0.449 626 F N 0.093 120.138 119.950 0.160 0.000 2.128 626 F HA -0.107 4.419 4.527 -0.001 0.000 0.295 626 F C 2.367 178.349 175.800 0.303 0.000 1.100 626 F CA 1.508 59.607 58.000 0.166 0.000 1.260 626 F CB -0.741 38.359 39.000 0.168 0.000 1.009 626 F HN 0.136 nan 8.300 nan 0.000 0.476 627 H N -1.733 117.613 119.070 0.459 0.000 2.290 627 H HA -0.224 4.332 4.556 -0.001 0.000 0.298 627 H C 2.521 178.117 175.328 0.447 0.000 1.087 627 H CA 1.848 58.160 56.048 0.440 0.000 1.291 627 H CB -0.117 29.999 29.762 0.590 0.000 1.369 627 H HN 0.233 nan 8.280 nan 0.000 0.492 628 H N -0.554 118.676 119.070 0.268 0.000 2.355 628 H HA -0.021 4.535 4.556 -0.001 0.000 0.303 628 H C 2.285 177.572 175.328 -0.069 0.000 1.061 628 H CA 1.221 57.169 56.048 -0.167 0.000 1.368 628 H CB -0.214 29.010 29.762 -0.897 0.000 1.412 628 H HN 0.480 nan 8.280 nan 0.000 0.523 629 G N 0.472 109.254 108.800 -0.029 0.000 2.422 629 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 629 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 629 G C 1.707 176.530 174.900 -0.129 0.000 1.140 629 G CA 0.355 45.391 45.100 -0.106 0.000 0.775 629 G HN 0.345 nan 8.290 nan 0.000 0.545 630 K N -1.182 119.177 120.400 -0.068 0.000 2.266 630 K HA 0.175 4.495 4.320 -0.001 0.000 0.209 630 K C 2.154 178.600 176.600 -0.257 0.000 1.065 630 K CA -0.074 56.132 56.287 -0.136 0.000 0.946 630 K CB -0.169 32.289 32.500 -0.069 0.000 1.069 630 K HN 0.159 nan 8.250 nan 0.000 0.472 631 H N 1.192 120.132 119.070 -0.216 0.000 2.293 631 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 631 H C 2.203 177.178 175.328 -0.588 0.000 1.082 631 H CA 1.459 57.225 56.048 -0.471 0.000 1.308 631 H CB -0.069 29.398 29.762 -0.491 0.000 1.375 631 H HN 0.013 nan 8.280 nan 0.000 0.495 632 L N 1.867 122.977 121.223 -0.189 0.000 2.046 632 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 632 L C 2.442 179.216 176.870 -0.160 0.000 1.077 632 L CA 1.789 56.546 54.840 -0.139 0.000 0.747 632 L CB -0.668 41.345 42.059 -0.076 0.000 0.896 632 L HN 0.065 nan 8.230 nan 0.000 0.432 633 K N -1.498 118.769 120.400 -0.222 0.000 2.152 633 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 633 K C 1.729 178.234 176.600 -0.157 0.000 1.048 633 K CA 1.921 58.102 56.287 -0.177 0.000 0.933 633 K CB -0.161 32.233 32.500 -0.178 0.000 0.721 633 K HN 0.415 nan 8.250 nan 0.000 0.447 634 T N 0.009 114.414 114.554 -0.248 0.000 2.812 634 T HA -0.074 4.276 4.350 -0.001 0.000 0.264 634 T C 1.256 175.853 174.700 -0.172 0.000 1.042 634 T CA 1.053 63.002 62.100 -0.252 0.000 1.140 634 T CB -0.292 68.345 68.868 -0.385 0.000 0.870 634 T HN 0.220 nan 8.240 nan 0.000 0.445 635 Y N 1.030 121.271 120.300 -0.100 0.000 2.274 635 Y HA -0.028 4.522 4.550 -0.001 0.000 0.290 635 Y C 2.465 178.313 175.900 -0.086 0.000 1.145 635 Y CA -0.309 57.737 58.100 -0.091 0.000 1.203 635 Y CB -1.079 37.318 38.460 -0.105 0.000 0.984 635 Y HN 0.031 nan 8.280 nan 0.000 0.533 636 V N -0.084 119.869 119.914 0.065 0.000 2.283 636 V HA -0.221 3.899 4.120 -0.001 0.000 0.243 636 V C 1.883 177.983 176.094 0.010 0.000 1.039 636 V CA 1.992 64.308 62.300 0.026 0.000 1.016 636 V CB -0.506 31.331 31.823 0.023 0.000 0.650 636 V HN 0.243 nan 8.190 nan 0.000 0.449 637 D N 0.407 120.802 120.400 -0.008 0.000 2.123 637 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 637 D C 2.030 178.330 176.300 0.001 0.000 0.992 637 D CA 1.315 55.310 54.000 -0.008 0.000 0.833 637 D CB -0.412 40.369 40.800 -0.032 0.000 0.954 637 D HN 0.363 nan 8.370 nan 0.000 0.455 638 N N 0.356 119.058 118.700 0.003 0.000 2.080 638 N HA -0.108 4.632 4.740 -0.001 0.000 0.189 638 N C 1.875 177.391 175.510 0.009 0.000 1.036 638 N CA 0.283 53.343 53.050 0.016 0.000 0.846 638 N CB -0.637 37.874 38.487 0.041 0.000 1.015 638 N HN 0.143 nan 8.380 nan 0.000 0.423 639 L N 1.587 122.802 121.223 -0.014 0.000 2.129 639 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 639 L C 1.573 178.412 176.870 -0.051 0.000 1.087 639 L CA 1.639 56.431 54.840 -0.079 0.000 0.757 639 L CB -0.703 41.238 42.059 -0.197 0.000 0.896 639 L HN 0.079 nan 8.230 nan 0.000 0.434 640 N N 0.448 119.147 118.700 -0.001 0.000 2.106 640 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 640 N C 1.697 177.240 175.510 0.055 0.000 1.029 640 N CA 1.868 54.954 53.050 0.061 0.000 0.848 640 N CB -0.170 38.361 38.487 0.073 0.000 1.007 640 N HN 0.604 nan 8.380 nan 0.000 0.423 641 K N 0.239 120.661 120.400 0.037 0.000 2.296 641 K HA 0.099 4.418 4.320 -0.001 0.000 0.200 641 K C 1.868 178.493 176.600 0.042 0.000 1.048 641 K CA 0.695 57.004 56.287 0.037 0.000 0.966 641 K CB -0.239 32.277 32.500 0.027 0.000 0.754 641 K HN 0.080 nan 8.250 nan 0.000 0.466 642 L N 1.566 122.813 121.223 0.040 0.000 2.179 642 L HA 0.032 4.372 4.340 -0.001 0.000 0.208 642 L C 2.420 179.333 176.870 0.072 0.000 1.096 642 L CA 0.817 55.686 54.840 0.049 0.000 0.779 642 L CB -0.447 41.636 42.059 0.039 0.000 0.922 642 L HN 0.295 nan 8.230 nan 0.000 0.443 643 I N -2.027 118.590 120.570 0.079 0.000 2.928 643 I HA -0.055 4.115 4.170 -0.001 0.000 0.266 643 I C 1.111 177.299 176.117 0.118 0.000 1.234 643 I CA 0.142 61.518 61.300 0.128 0.000 1.483 643 I CB -0.310 37.780 38.000 0.150 0.000 1.097 643 I HN -0.079 nan 8.210 nan 0.000 0.455 644 I N 3.608 124.229 120.570 0.086 0.000 2.752 644 I HA 0.000 4.170 4.170 -0.001 0.000 0.289 644 I C 1.539 177.692 176.117 0.059 0.000 1.197 644 I CA 1.348 62.688 61.300 0.068 0.000 1.432 644 I CB -0.157 37.874 38.000 0.052 0.000 1.359 644 I HN 0.589 nan 8.210 nan 0.000 0.571 645 G N 4.082 112.910 108.800 0.048 0.000 2.162 645 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 645 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 645 G C 0.297 175.217 174.900 0.033 0.000 0.976 645 G CA 0.557 45.678 45.100 0.035 0.000 0.655 645 G HN 0.943 nan 8.290 nan 0.000 0.533 646 T N -2.728 111.856 114.554 0.050 0.000 2.927 646 T HA 0.623 4.972 4.350 -0.001 0.000 0.286 646 T C 1.374 176.059 174.700 -0.024 0.000 1.040 646 T CA 0.466 62.588 62.100 0.036 0.000 1.010 646 T CB 1.688 70.627 68.868 0.120 0.000 1.177 646 T HN 0.315 nan 8.240 nan 0.000 0.546 647 E N 0.428 120.532 120.200 -0.161 0.000 2.401 647 E HA -0.081 4.268 4.350 -0.001 0.000 0.199 647 E C 0.518 176.894 176.600 -0.373 0.000 1.023 647 E CA 1.019 57.227 56.400 -0.321 0.000 0.859 647 E CB -0.450 28.944 29.700 -0.510 0.000 0.780 647 E HN 0.695 nan 8.360 nan 0.000 0.523 648 F N 1.062 121.036 119.950 0.041 0.000 2.695 648 F HA 0.247 4.774 4.527 -0.001 0.000 0.303 648 F C 2.118 177.959 175.800 0.068 0.000 1.091 648 F CA -0.412 57.620 58.000 0.052 0.000 1.300 648 F CB 0.156 39.187 39.000 0.052 0.000 1.071 648 F HN -0.008 nan 8.300 nan 0.000 0.578 649 E N 1.163 121.474 120.200 0.185 0.000 2.147 649 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 649 E C 0.287 176.963 176.600 0.128 0.000 1.005 649 E CA 1.727 58.211 56.400 0.141 0.000 0.810 649 E CB -0.168 29.580 29.700 0.080 0.000 0.736 649 E HN 0.449 nan 8.360 nan 0.000 0.460 650 N N -0.932 117.830 118.700 0.104 0.000 2.517 650 N HA 0.284 5.023 4.740 -0.001 0.000 0.285 650 N C -1.325 174.233 175.510 0.079 0.000 1.528 650 N CA -0.218 52.873 53.050 0.070 0.000 0.892 650 N CB 1.785 40.292 38.487 0.033 0.000 1.356 650 N HN 0.057 nan 8.380 nan 0.000 0.495 651 A N 0.764 123.672 122.820 0.146 0.000 2.294 651 A HA 0.407 4.726 4.320 -0.001 0.000 0.330 651 A C -0.235 177.432 177.584 0.139 0.000 1.133 651 A CA -0.724 51.407 52.037 0.155 0.000 0.836 651 A CB 0.556 19.719 19.000 0.272 0.000 1.190 651 A HN 0.339 nan 8.150 nan 0.000 0.492 652 D N 0.772 121.233 120.400 0.102 0.000 2.382 652 D HA 0.031 4.670 4.640 -0.001 0.000 0.240 652 D C 1.009 177.377 176.300 0.114 0.000 1.146 652 D CA -0.534 53.513 54.000 0.078 0.000 0.897 652 D CB 0.652 41.480 40.800 0.046 0.000 1.197 652 D HN 0.292 nan 8.370 nan 0.000 0.432 653 L N 1.932 123.228 121.223 0.122 0.000 2.042 653 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 653 L C 1.617 178.487 176.870 0.001 0.000 1.076 653 L CA 1.875 56.772 54.840 0.095 0.000 0.749 653 L CB -1.225 40.891 42.059 0.094 0.000 0.893 653 L HN 0.391 nan 8.230 nan 0.000 0.432 654 N N -0.881 117.818 118.700 -0.001 0.000 2.061 654 N HA -0.180 4.560 4.740 -0.001 0.000 0.193 654 N C 1.766 177.277 175.510 0.001 0.000 1.030 654 N CA 2.006 55.041 53.050 -0.025 0.000 0.856 654 N CB -0.593 37.883 38.487 -0.018 0.000 1.023 654 N HN 0.442 nan 8.380 nan 0.000 0.424 655 T N 1.194 115.777 114.554 0.048 0.000 2.746 655 T HA -0.006 4.344 4.350 -0.001 0.000 0.267 655 T C 1.977 176.740 174.700 0.104 0.000 1.039 655 T CA 0.811 62.973 62.100 0.103 0.000 1.142 655 T CB -0.216 68.742 68.868 0.150 0.000 0.866 655 T HN 0.214 nan 8.240 nan 0.000 0.444 656 I N 1.099 121.681 120.570 0.020 0.000 2.208 656 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 656 I C 2.399 178.353 176.117 -0.272 0.000 1.097 656 I CA 1.111 62.235 61.300 -0.294 0.000 1.363 656 I CB -0.668 37.164 38.000 -0.279 0.000 1.051 656 I HN 0.112 nan 8.210 nan 0.000 0.413 657 V N 0.100 119.937 119.914 -0.127 0.000 2.515 657 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 657 V C 2.387 178.563 176.094 0.136 0.000 1.058 657 V CA 1.586 63.865 62.300 -0.036 0.000 1.064 657 V CB -0.710 31.036 31.823 -0.130 0.000 0.675 657 V HN 0.462 nan 8.190 nan 0.000 0.461 658 Q N -0.277 119.561 119.800 0.064 0.000 2.123 658 Q HA -0.109 4.230 4.340 -0.001 0.000 0.199 658 Q C 1.984 178.040 176.000 0.094 0.000 0.966 658 Q CA 1.226 57.076 55.803 0.078 0.000 0.845 658 Q CB 0.144 28.921 28.738 0.065 0.000 0.907 658 Q HN 0.608 nan 8.270 nan 0.000 0.439 659 K N -0.640 119.840 120.400 0.135 0.000 2.425 659 K HA 0.111 4.430 4.320 -0.001 0.000 0.201 659 K C 0.689 177.439 176.600 0.250 0.000 1.128 659 K CA 0.166 56.587 56.287 0.224 0.000 1.000 659 K CB 1.054 33.788 32.500 0.389 0.000 0.961 659 K HN 0.034 nan 8.250 nan 0.000 0.555 660 S N 0.745 116.418 115.700 -0.046 0.000 2.624 660 S HA 0.270 4.740 4.470 -0.001 0.000 0.263 660 S C -0.006 174.615 174.600 0.035 0.000 1.287 660 S CA -0.537 57.572 58.200 -0.151 0.000 0.990 660 S CB 1.321 64.076 63.200 -0.742 0.000 0.950 660 S HN -0.028 nan 8.310 nan 0.000 0.561 661 E N -0.761 119.483 120.200 0.073 0.000 2.450 661 E HA 0.551 4.900 4.350 -0.001 0.000 0.272 661 E C 0.868 177.534 176.600 0.110 0.000 0.967 661 E CA -0.237 56.192 56.400 0.048 0.000 0.818 661 E CB 0.953 30.671 29.700 0.029 0.000 1.401 661 E HN 1.001 nan 8.360 nan 0.000 0.450 662 G N 0.518 109.372 108.800 0.090 0.000 2.632 662 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.322 662 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.322 662 G C 1.011 175.998 174.900 0.145 0.000 1.326 662 G CA 1.203 46.370 45.100 0.112 0.000 0.986 662 G HN 0.687 nan 8.290 nan 0.000 0.541 663 G N -0.375 108.490 108.800 0.109 0.000 2.513 663 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 663 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 663 G C 1.915 176.855 174.900 0.067 0.000 1.160 663 G CA 1.640 46.797 45.100 0.094 0.000 0.767 663 G HN 0.768 nan 8.290 nan 0.000 0.571 664 I N -0.557 120.043 120.570 0.050 0.000 2.226 664 I HA -0.090 4.079 4.170 -0.001 0.000 0.245 664 I C 2.415 178.488 176.117 -0.072 0.000 1.100 664 I CA 0.975 62.259 61.300 -0.026 0.000 1.374 664 I CB -0.195 37.779 38.000 -0.044 0.000 1.057 664 I HN 0.234 nan 8.210 nan 0.000 0.413 665 F N 2.080 121.954 119.950 -0.127 0.000 2.146 665 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 665 F C 2.260 178.010 175.800 -0.084 0.000 1.096 665 F CA 1.516 59.435 58.000 -0.135 0.000 1.275 665 F CB -0.357 38.587 39.000 -0.094 0.000 1.008 665 F HN 0.048 nan 8.300 nan 0.000 0.480 666 N N 1.048 119.779 118.700 0.052 0.000 2.061 666 N HA -0.224 4.516 4.740 -0.001 0.000 0.193 666 N C 1.492 176.891 175.510 -0.185 0.000 1.030 666 N CA 1.729 54.779 53.050 0.001 0.000 0.856 666 N CB -0.775 37.800 38.487 0.147 0.000 1.023 666 N HN 0.405 nan 8.380 nan 0.000 0.424 667 N N 0.491 119.113 118.700 -0.130 0.000 2.300 667 N HA 0.033 4.772 4.740 -0.001 0.000 0.179 667 N C 1.578 176.929 175.510 -0.265 0.000 1.016 667 N CA 0.774 53.743 53.050 -0.136 0.000 0.876 667 N CB -0.063 38.419 38.487 -0.009 0.000 0.979 667 N HN 0.212 nan 8.380 nan 0.000 0.432 668 A N 1.033 123.649 122.820 -0.339 0.000 1.873 668 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 668 A C 2.373 179.675 177.584 -0.470 0.000 1.186 668 A CA 1.806 53.610 52.037 -0.389 0.000 0.616 668 A CB -1.198 17.564 19.000 -0.397 0.000 0.823 668 A HN 0.317 nan 8.150 nan 0.000 0.442 669 G N -1.230 107.132 108.800 -0.731 0.000 2.442 669 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 669 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 669 G C 1.571 176.174 174.900 -0.496 0.000 1.141 669 G CA 1.012 45.676 45.100 -0.727 0.000 0.763 669 G HN 0.438 nan 8.290 nan 0.000 0.554 670 Q N 0.078 119.594 119.800 -0.474 0.000 2.172 670 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 670 Q C 2.787 178.686 176.000 -0.169 0.000 0.964 670 Q CA 1.399 56.930 55.803 -0.453 0.000 0.855 670 Q CB -0.645 27.378 28.738 -1.192 0.000 0.918 670 Q HN 0.433 nan 8.270 nan 0.000 0.444 671 T N 1.751 116.199 114.554 -0.177 0.000 2.812 671 T HA -0.104 4.246 4.350 -0.001 0.000 0.264 671 T C 1.868 176.557 174.700 -0.019 0.000 1.042 671 T CA 0.825 62.915 62.100 -0.017 0.000 1.140 671 T CB -0.241 68.594 68.868 -0.054 0.000 0.870 671 T HN 0.121 nan 8.240 nan 0.000 0.445 672 L N 2.079 123.219 121.223 -0.139 0.000 2.017 672 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 672 L C 2.000 178.777 176.870 -0.156 0.000 1.073 672 L CA 1.705 56.458 54.840 -0.146 0.000 0.745 672 L CB -0.872 41.044 42.059 -0.238 0.000 0.894 672 L HN 0.087 nan 8.230 nan 0.000 0.432 673 N N -0.483 118.029 118.700 -0.313 0.000 2.043 673 N HA -0.228 4.511 4.740 -0.001 0.000 0.193 673 N C 1.869 177.138 175.510 -0.402 0.000 1.037 673 N CA 2.003 54.713 53.050 -0.567 0.000 0.851 673 N CB -0.508 37.176 38.487 -1.338 0.000 1.027 673 N HN 0.577 nan 8.380 nan 0.000 0.422 674 H N 0.097 119.124 119.070 -0.071 0.000 2.462 674 H HA 0.122 4.678 4.556 -0.001 0.000 0.292 674 H C 1.696 177.183 175.328 0.264 0.000 1.049 674 H CA 0.909 57.050 56.048 0.154 0.000 1.334 674 H CB -0.029 29.894 29.762 0.268 0.000 1.404 674 H HN 0.377 nan 8.280 nan 0.000 0.544 675 N N -0.078 118.794 118.700 0.286 0.000 2.080 675 N HA -0.097 4.642 4.740 -0.001 0.000 0.189 675 N C 1.401 177.042 175.510 0.218 0.000 1.036 675 N CA 0.802 54.009 53.050 0.261 0.000 0.846 675 N CB 0.031 38.612 38.487 0.158 0.000 1.015 675 N HN 0.170 nan 8.380 nan 0.000 0.423 676 L N -0.131 121.200 121.223 0.179 0.000 2.083 676 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 676 L C 2.243 179.193 176.870 0.132 0.000 1.083 676 L CA 1.036 55.989 54.840 0.189 0.000 0.752 676 L CB -0.552 41.722 42.059 0.358 0.000 0.899 676 L HN 0.276 nan 8.230 nan 0.000 0.433 677 Y N 0.461 120.748 120.300 -0.022 0.000 2.036 677 Y HA -0.305 4.245 4.550 -0.001 0.000 0.273 677 Y C 2.369 178.146 175.900 -0.207 0.000 1.135 677 Y CA 1.717 59.714 58.100 -0.173 0.000 1.106 677 Y CB -0.565 37.813 38.460 -0.137 0.000 0.976 677 Y HN -0.046 nan 8.280 nan 0.000 0.483 678 F N 0.080 120.193 119.950 0.273 0.000 2.269 678 F HA -0.166 4.361 4.527 -0.001 0.000 0.301 678 F C 2.577 178.460 175.800 0.138 0.000 1.082 678 F CA 1.712 59.855 58.000 0.239 0.000 1.360 678 F CB -1.305 37.865 39.000 0.283 0.000 1.041 678 F HN 0.239 nan 8.300 nan 0.000 0.512 679 T N -2.448 112.220 114.554 0.190 0.000 3.100 679 T HA -0.065 4.285 4.350 -0.001 0.000 0.253 679 T C 1.454 176.160 174.700 0.010 0.000 1.118 679 T CA 0.406 62.570 62.100 0.106 0.000 1.058 679 T CB -0.370 68.546 68.868 0.080 0.000 0.953 679 T HN 0.536 nan 8.240 nan 0.000 0.515 680 Q N -0.200 119.476 119.800 -0.207 0.000 2.360 680 Q HA 0.250 4.590 4.340 -0.001 0.000 0.202 680 Q C -0.686 175.094 176.000 -0.368 0.000 0.915 680 Q CA -0.252 55.345 55.803 -0.344 0.000 0.943 680 Q CB -0.087 28.346 28.738 -0.509 0.000 1.064 680 Q HN 0.463 nan 8.270 nan 0.000 0.511 681 F N 1.239 121.202 119.950 0.020 0.000 2.480 681 F HA 0.640 5.167 4.527 -0.001 0.000 0.329 681 F C 0.302 176.074 175.800 -0.047 0.000 1.091 681 F CA -0.996 56.959 58.000 -0.075 0.000 0.972 681 F CB 1.482 40.366 39.000 -0.194 0.000 1.150 681 F HN -0.128 nan 8.300 nan 0.000 0.467 682 R N 1.847 122.403 120.500 0.094 0.000 2.604 682 R HA 0.370 4.710 4.340 -0.001 0.000 0.270 682 R C -3.081 173.194 176.300 -0.042 0.000 1.052 682 R CA -1.929 54.179 56.100 0.014 0.000 0.902 682 R CB 2.313 32.671 30.300 0.095 0.000 1.233 682 R HN 0.280 nan 8.270 nan 0.000 0.455 683 P HA 0.067 nan 4.420 nan 0.000 0.272 683 P C 0.599 177.899 177.300 0.000 0.000 1.223 683 P CA 0.395 63.462 63.100 -0.054 0.000 0.784 683 P CB 0.626 32.293 31.700 -0.055 0.000 0.923 684 G N 0.593 109.397 108.800 0.007 0.000 2.180 684 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.263 684 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.263 684 G C 0.655 175.588 174.900 0.055 0.000 0.989 684 G CA 1.193 46.312 45.100 0.030 0.000 0.692 684 G HN 0.639 nan 8.290 nan 0.000 0.526 685 K N -0.139 120.301 120.400 0.066 0.000 3.844 685 K HA 0.690 5.010 4.320 -0.001 0.000 0.187 685 K C 1.866 178.556 176.600 0.150 0.000 1.145 685 K CA 1.648 57.999 56.287 0.106 0.000 1.712 685 K CB -0.723 31.841 32.500 0.106 0.000 2.385 685 K HN 1.600 nan 8.250 nan 0.000 0.570 686 G N -1.014 107.909 108.800 0.205 0.000 2.525 686 G HA2 0.198 4.157 3.960 -0.001 0.000 0.248 686 G HA3 0.198 4.157 3.960 -0.001 0.000 0.248 686 G C 0.625 175.777 174.900 0.421 0.000 1.238 686 G CA -0.024 45.264 45.100 0.314 0.000 0.926 686 G HN 1.400 nan 8.290 nan 0.000 0.574 687 G N -1.360 107.674 108.800 0.389 0.000 2.499 687 G HA2 0.445 4.404 3.960 -0.001 0.000 0.232 687 G HA3 0.445 4.404 3.960 -0.001 0.000 0.232 687 G C 0.409 175.460 174.900 0.250 0.000 1.251 687 G CA 1.615 46.885 45.100 0.283 0.000 0.917 687 G HN 2.858 nan 8.290 nan 0.000 0.580 688 A N 0.596 123.345 122.820 -0.118 0.000 2.386 688 A HA 0.961 5.281 4.320 -0.001 0.000 0.308 688 A C -2.764 174.171 177.584 -1.082 0.000 1.128 688 A CA -0.735 50.852 52.037 -0.750 0.000 0.789 688 A CB 1.898 20.595 19.000 -0.506 0.000 1.325 688 A HN 0.865 nan 8.150 nan 0.000 0.437 689 P HA 0.382 nan 4.420 nan 0.000 0.284 689 P C -0.875 176.062 177.300 -0.605 0.000 1.253 689 P CA -0.165 62.237 63.100 -1.162 0.000 0.800 689 P CB 1.054 31.847 31.700 -1.512 0.000 0.961 690 K N 0.894 121.103 120.400 -0.319 0.000 2.450 690 K HA 0.661 4.981 4.320 -0.001 0.000 0.248 690 K C 0.734 177.259 176.600 -0.125 0.000 1.056 690 K CA -0.617 55.555 56.287 -0.192 0.000 0.974 690 K CB -0.033 32.403 32.500 -0.107 0.000 1.334 690 K HN 0.657 nan 8.250 nan 0.000 0.516 691 G N 0.896 109.654 108.800 -0.070 0.000 2.598 691 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.269 691 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.269 691 G C 0.373 175.266 174.900 -0.012 0.000 1.289 691 G CA 0.747 45.833 45.100 -0.023 0.000 0.926 691 G HN 0.581 nan 8.290 nan 0.000 0.567 692 K N -0.572 119.860 120.400 0.054 0.000 2.152 692 K HA 0.056 4.376 4.320 -0.001 0.000 0.206 692 K C 2.510 179.194 176.600 0.140 0.000 1.048 692 K CA 1.583 57.941 56.287 0.118 0.000 0.933 692 K CB -0.321 32.281 32.500 0.169 0.000 0.721 692 K HN 0.371 nan 8.250 nan 0.000 0.447 693 L N 1.012 122.288 121.223 0.089 0.000 1.970 693 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 693 L C 2.220 178.920 176.870 -0.284 0.000 1.071 693 L CA 2.355 57.066 54.840 -0.215 0.000 0.751 693 L CB -1.262 40.702 42.059 -0.159 0.000 0.889 693 L HN 0.285 nan 8.230 nan 0.000 0.432 694 G N -1.438 107.196 108.800 -0.277 0.000 2.442 694 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 694 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 694 G C 1.418 176.197 174.900 -0.203 0.000 1.141 694 G CA 0.857 45.752 45.100 -0.341 0.000 0.763 694 G HN 0.567 nan 8.290 nan 0.000 0.554 695 E N 0.569 120.699 120.200 -0.116 0.000 2.047 695 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 695 E C 2.978 179.554 176.600 -0.040 0.000 0.987 695 E CA 0.783 57.148 56.400 -0.058 0.000 0.799 695 E CB -0.209 29.480 29.700 -0.018 0.000 0.752 695 E HN 0.409 nan 8.360 nan 0.000 0.449 696 A N 1.224 124.026 122.820 -0.030 0.000 1.902 696 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 696 A C 2.191 179.754 177.584 -0.035 0.000 1.181 696 A CA 1.151 53.180 52.037 -0.013 0.000 0.623 696 A CB -0.592 18.419 19.000 0.019 0.000 0.818 696 A HN 0.109 nan 8.150 nan 0.000 0.443 697 I N -0.005 120.515 120.570 -0.084 0.000 2.163 697 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 697 I C 2.010 178.224 176.117 0.163 0.000 1.085 697 I CA 1.991 63.313 61.300 0.036 0.000 1.347 697 I CB -0.312 37.517 38.000 -0.285 0.000 1.044 697 I HN 0.279 nan 8.210 nan 0.000 0.408 698 D N 0.056 120.473 120.400 0.028 0.000 2.123 698 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 698 D C 2.171 178.492 176.300 0.035 0.000 0.976 698 D CA 0.997 55.027 54.000 0.049 0.000 0.831 698 D CB -0.037 40.760 40.800 -0.005 0.000 0.974 698 D HN 0.095 nan 8.370 nan 0.000 0.469 699 K N -0.063 120.336 120.400 -0.002 0.000 2.209 699 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 699 K C 1.700 178.262 176.600 -0.064 0.000 1.048 699 K CA 1.085 57.358 56.287 -0.023 0.000 0.940 699 K CB 0.191 32.678 32.500 -0.023 0.000 0.729 699 K HN 0.219 nan 8.250 nan 0.000 0.451 700 Q N -1.896 117.834 119.800 -0.116 0.000 2.392 700 Q HA 0.061 4.400 4.340 -0.001 0.000 0.219 700 Q C 0.693 176.387 176.000 -0.510 0.000 0.895 700 Q CA 0.420 56.016 55.803 -0.346 0.000 0.929 700 Q CB 0.534 28.966 28.738 -0.510 0.000 1.077 700 Q HN 0.227 nan 8.270 nan 0.000 0.532 701 F N -1.119 118.844 119.950 0.021 0.000 2.706 701 F HA 0.372 4.899 4.527 -0.001 0.000 0.313 701 F C 1.459 177.293 175.800 0.057 0.000 1.096 701 F CA 0.362 58.406 58.000 0.072 0.000 1.219 701 F CB 1.226 40.312 39.000 0.143 0.000 1.051 701 F HN 0.130 nan 8.300 nan 0.000 0.568 702 G N 0.613 109.507 108.800 0.157 0.000 2.640 702 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.226 702 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.226 702 G C 0.406 175.365 174.900 0.098 0.000 1.222 702 G CA 0.325 45.485 45.100 0.100 0.000 0.729 702 G HN 0.792 nan 8.290 nan 0.000 0.516 703 S N -1.271 114.514 115.700 0.141 0.000 2.596 703 S HA 0.660 5.129 4.470 -0.001 0.000 0.270 703 S C 0.356 175.057 174.600 0.168 0.000 1.155 703 S CA 0.425 58.693 58.200 0.112 0.000 0.827 703 S CB 1.244 64.483 63.200 0.065 0.000 1.130 703 S HN 1.294 nan 8.310 nan 0.000 0.467 704 F N 1.610 121.521 119.950 -0.065 0.000 2.186 704 F HA 0.189 4.716 4.527 -0.001 0.000 0.299 704 F C 2.024 177.760 175.800 -0.106 0.000 1.090 704 F CA 1.858 59.789 58.000 -0.115 0.000 1.307 704 F CB -0.651 38.222 39.000 -0.213 0.000 1.019 704 F HN 0.835 nan 8.300 nan 0.000 0.489 705 E N 0.275 120.344 120.200 -0.217 0.000 2.072 705 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 705 E C 2.199 178.654 176.600 -0.242 0.000 0.985 705 E CA 1.261 57.444 56.400 -0.363 0.000 0.801 705 E CB -0.065 29.508 29.700 -0.211 0.000 0.750 705 E HN 0.314 nan 8.360 nan 0.000 0.452 706 K N -0.305 120.051 120.400 -0.074 0.000 2.057 706 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 706 K C 2.115 178.718 176.600 0.006 0.000 1.049 706 K CA 1.331 57.617 56.287 -0.002 0.000 0.931 706 K CB -0.310 32.241 32.500 0.086 0.000 0.714 706 K HN 0.191 nan 8.250 nan 0.000 0.440 707 F N 2.494 122.352 119.950 -0.155 0.000 2.113 707 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 707 F C 1.904 177.532 175.800 -0.286 0.000 1.103 707 F CA 1.413 59.211 58.000 -0.337 0.000 1.248 707 F CB -0.181 38.407 39.000 -0.688 0.000 0.999 707 F HN -0.217 nan 8.300 nan 0.000 0.475 708 K N 0.355 120.220 120.400 -0.893 0.000 2.113 708 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 708 K C 2.098 178.461 176.600 -0.396 0.000 1.047 708 K CA 1.816 57.497 56.287 -1.009 0.000 0.928 708 K CB -0.247 31.432 32.500 -1.368 0.000 0.716 708 K HN 0.424 nan 8.250 nan 0.000 0.446 709 E N 0.542 120.568 120.200 -0.291 0.000 2.051 709 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 709 E C 1.937 178.504 176.600 -0.056 0.000 0.991 709 E CA 1.446 57.774 56.400 -0.119 0.000 0.799 709 E CB 0.032 29.681 29.700 -0.085 0.000 0.748 709 E HN 0.528 nan 8.360 nan 0.000 0.449 710 E N -0.234 119.929 120.200 -0.062 0.000 2.435 710 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 710 E C 1.782 178.391 176.600 0.016 0.000 1.029 710 E CA 0.177 56.584 56.400 0.012 0.000 0.865 710 E CB -0.167 29.593 29.700 0.100 0.000 0.833 710 E HN 0.112 nan 8.360 nan 0.000 0.510 711 F N 2.160 121.949 119.950 -0.269 0.000 2.187 711 F HA 0.005 4.532 4.527 -0.000 0.000 0.295 711 F C 1.852 177.632 175.800 -0.034 0.000 1.091 711 F CA 1.139 59.014 58.000 -0.208 0.000 1.308 711 F CB -0.115 38.638 39.000 -0.413 0.000 1.030 711 F HN -0.028 nan 8.300 nan 0.000 0.487 712 N N -0.066 118.737 118.700 0.172 0.000 2.036 712 N HA -0.177 4.563 4.740 -0.001 0.000 0.195 712 N C 1.788 177.298 175.510 0.001 0.000 1.037 712 N CA 2.318 55.439 53.050 0.118 0.000 0.855 712 N CB -1.095 37.467 38.487 0.125 0.000 1.033 712 N HN 0.248 nan 8.380 nan 0.000 0.423 713 T N 0.940 115.491 114.554 -0.005 0.000 2.788 713 T HA -0.043 4.307 4.350 -0.001 0.000 0.268 713 T C 1.979 176.658 174.700 -0.036 0.000 1.044 713 T CA 1.275 63.366 62.100 -0.015 0.000 1.139 713 T CB -0.410 68.459 68.868 0.002 0.000 0.867 713 T HN 0.348 nan 8.240 nan 0.000 0.454 714 A N 1.677 124.457 122.820 -0.065 0.000 1.883 714 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 714 A C 2.674 180.192 177.584 -0.110 0.000 1.186 714 A CA 1.948 53.931 52.037 -0.091 0.000 0.624 714 A CB -1.457 17.441 19.000 -0.171 0.000 0.822 714 A HN 0.518 nan 8.150 nan 0.000 0.444 715 G N -0.874 107.828 108.800 -0.162 0.000 2.408 715 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 715 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 715 G C 1.671 176.515 174.900 -0.093 0.000 1.150 715 G CA 1.950 46.966 45.100 -0.139 0.000 0.776 715 G HN 0.690 nan 8.290 nan 0.000 0.542 716 T N -0.914 113.596 114.554 -0.074 0.000 2.985 716 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 716 T C 2.367 177.057 174.700 -0.017 0.000 1.076 716 T CA 1.919 63.986 62.100 -0.057 0.000 1.135 716 T CB -0.521 68.319 68.868 -0.047 0.000 0.890 716 T HN 0.369 nan 8.240 nan 0.000 0.480 717 T N -0.324 114.224 114.554 -0.009 0.000 3.067 717 T HA 0.276 4.625 4.350 -0.001 0.000 0.257 717 T C 0.737 175.468 174.700 0.051 0.000 1.105 717 T CA -0.410 61.703 62.100 0.023 0.000 1.104 717 T CB -0.639 68.238 68.868 0.015 0.000 0.925 717 T HN 0.402 nan 8.240 nan 0.000 0.498 718 L N 2.149 123.387 121.223 0.025 0.000 2.477 718 L HA 0.369 4.709 4.340 -0.001 0.000 0.272 718 L C -0.445 176.468 176.870 0.072 0.000 1.157 718 L CA -0.792 54.072 54.840 0.040 0.000 0.889 718 L CB 0.203 42.259 42.059 -0.005 0.000 1.158 718 L HN 0.235 nan 8.230 nan 0.000 0.473 719 F N 5.865 125.785 119.950 -0.049 0.000 2.420 719 F HA 0.614 5.141 4.527 -0.001 0.000 0.352 719 F C 0.780 176.525 175.800 -0.092 0.000 1.108 719 F CA 0.845 58.810 58.000 -0.059 0.000 1.162 719 F CB 0.703 39.676 39.000 -0.045 0.000 1.118 719 F HN 0.738 nan 8.300 nan 0.000 0.510 720 G N 3.239 111.593 108.800 -0.744 0.000 2.508 720 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.220 720 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.220 720 G C -0.910 173.690 174.900 -0.500 0.000 1.287 720 G CA -0.470 44.252 45.100 -0.629 0.000 0.916 720 G HN 0.822 nan 8.290 nan 0.000 0.574 721 S N 0.260 115.590 115.700 -0.616 0.000 2.616 721 S HA 0.861 5.331 4.470 -0.001 0.000 0.277 721 S C 0.705 174.918 174.600 -0.645 0.000 1.234 721 S CA 0.885 58.509 58.200 -0.961 0.000 1.028 721 S CB 1.218 63.266 63.200 -1.920 0.000 0.988 721 S HN 2.322 nan 8.310 nan 0.000 0.522 722 G N 0.374 108.883 108.800 -0.484 0.000 2.333 722 G HA2 0.398 4.358 3.960 -0.001 0.000 0.288 722 G HA3 0.398 4.358 3.960 -0.001 0.000 0.288 722 G C -2.619 172.332 174.900 0.085 0.000 1.286 722 G CA -0.918 44.226 45.100 0.074 0.000 0.865 722 G HN 0.548 nan 8.290 nan 0.000 0.506 723 W N -1.263 120.119 121.300 0.136 0.000 3.031 723 W HA 0.667 5.326 4.660 -0.001 0.000 0.337 723 W C -0.544 175.969 176.519 -0.010 0.000 1.187 723 W CA -0.819 56.553 57.345 0.044 0.000 1.166 723 W CB 2.188 31.706 29.460 0.096 0.000 1.437 723 W HN 0.581 nan 8.180 nan 0.000 0.551 724 V N 2.471 122.417 119.914 0.054 0.000 2.444 724 V HA 0.626 4.746 4.120 -0.001 0.000 0.294 724 V C -1.881 174.123 176.094 -0.150 0.000 1.022 724 V CA -0.750 61.470 62.300 -0.133 0.000 0.850 724 V CB 0.482 32.008 31.823 -0.496 0.000 0.992 724 V HN 0.613 nan 8.190 nan 0.000 0.426 725 W N 5.594 126.965 121.300 0.118 0.000 2.632 725 W HA 0.642 5.301 4.660 -0.001 0.000 0.328 725 W C -0.503 176.259 176.519 0.406 0.000 1.044 725 W CA -0.754 56.752 57.345 0.267 0.000 1.225 725 W CB 2.107 31.667 29.460 0.166 0.000 1.396 725 W HN 0.571 nan 8.180 nan 0.000 0.499 726 L N 3.978 125.661 121.223 0.766 0.000 2.276 726 L HA 0.806 5.146 4.340 -0.001 0.000 0.286 726 L C -0.250 176.878 176.870 0.431 0.000 1.061 726 L CA -0.028 55.163 54.840 0.585 0.000 0.807 726 L CB 0.177 42.427 42.059 0.318 0.000 1.177 726 L HN 0.438 nan 8.230 nan 0.000 0.429 727 A N 3.525 126.551 122.820 0.343 0.000 2.469 727 A HA 0.839 5.159 4.320 -0.001 0.000 0.299 727 A C -1.014 176.693 177.584 0.204 0.000 1.098 727 A CA -0.460 51.720 52.037 0.239 0.000 0.737 727 A CB 1.801 20.912 19.000 0.184 0.000 1.312 727 A HN 0.700 nan 8.150 nan 0.000 0.414 728 S N -0.010 115.803 115.700 0.187 0.000 2.542 728 S HA 0.615 5.084 4.470 -0.001 0.000 0.293 728 S C -0.894 173.788 174.600 0.137 0.000 1.089 728 S CA -0.450 57.876 58.200 0.210 0.000 0.961 728 S CB 1.114 64.540 63.200 0.377 0.000 1.062 728 S HN 0.926 nan 8.310 nan 0.000 0.483 729 D N 2.555 123.022 120.400 0.113 0.000 2.511 729 D HA 0.517 5.157 4.640 -0.001 0.000 0.276 729 D C 1.363 177.688 176.300 0.043 0.000 1.220 729 D CA -0.134 53.905 54.000 0.065 0.000 1.077 729 D CB 0.265 41.097 40.800 0.053 0.000 1.126 729 D HN 0.497 nan 8.370 nan 0.000 0.583 730 A N -0.252 122.579 122.820 0.018 0.000 1.972 730 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 730 A C 1.649 179.224 177.584 -0.016 0.000 1.169 730 A CA 1.158 53.192 52.037 -0.005 0.000 0.635 730 A CB -0.880 18.116 19.000 -0.005 0.000 0.810 730 A HN 0.656 nan 8.150 nan 0.000 0.446 731 N N -0.756 117.945 118.700 0.001 0.000 2.461 731 N HA 0.099 4.839 4.740 -0.001 0.000 0.188 731 N C 1.129 176.644 175.510 0.008 0.000 1.134 731 N CA 0.736 53.784 53.050 -0.002 0.000 0.878 731 N CB 0.196 38.688 38.487 0.008 0.000 0.972 731 N HN 0.652 nan 8.380 nan 0.000 0.456 732 G N 1.712 110.529 108.800 0.027 0.000 2.179 732 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 732 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 732 G C 0.174 175.194 174.900 0.202 0.000 0.977 732 G CA -0.077 45.087 45.100 0.107 0.000 0.641 732 G HN 0.355 nan 8.290 nan 0.000 0.533 733 K N 1.260 121.727 120.400 0.112 0.000 2.419 733 K HA 0.357 4.677 4.320 -0.001 0.000 0.282 733 K C 0.854 177.523 176.600 0.115 0.000 1.056 733 K CA -0.224 56.114 56.287 0.085 0.000 1.035 733 K CB -0.111 32.417 32.500 0.046 0.000 0.921 733 K HN 0.389 nan 8.250 nan 0.000 0.472 734 L N 2.928 124.215 121.223 0.107 0.000 2.439 734 L HA 0.272 4.612 4.340 -0.001 0.000 0.261 734 L C 0.347 177.330 176.870 0.188 0.000 1.153 734 L CA -0.470 54.466 54.840 0.159 0.000 0.808 734 L CB 1.351 43.518 42.059 0.180 0.000 1.126 734 L HN 0.735 nan 8.230 nan 0.000 0.460 735 S N 0.732 116.596 115.700 0.274 0.000 2.556 735 S HA 0.664 5.133 4.470 -0.001 0.000 0.271 735 S C -0.901 173.942 174.600 0.405 0.000 1.135 735 S CA -0.856 57.525 58.200 0.302 0.000 0.858 735 S CB 1.706 65.028 63.200 0.204 0.000 1.114 735 S HN 0.429 nan 8.310 nan 0.000 0.468 736 I N 1.981 122.802 120.570 0.419 0.000 2.328 736 I HA 0.373 4.543 4.170 -0.001 0.000 0.287 736 I C -0.507 175.781 176.117 0.285 0.000 1.012 736 I CA -0.377 61.185 61.300 0.438 0.000 1.195 736 I CB 1.234 39.502 38.000 0.447 0.000 1.350 736 I HN 0.574 nan 8.210 nan 0.000 0.464 737 E N 6.777 127.151 120.200 0.291 0.000 2.166 737 E HA 0.368 4.717 4.350 -0.001 0.000 0.275 737 E C -0.718 176.012 176.600 0.216 0.000 0.941 737 E CA -0.706 55.833 56.400 0.232 0.000 0.784 737 E CB 2.185 32.026 29.700 0.235 0.000 1.115 737 E HN 0.369 nan 8.360 nan 0.000 0.399 738 K N 2.506 123.001 120.400 0.158 0.000 2.248 738 K HA 0.203 4.523 4.320 -0.001 0.000 0.281 738 K C -0.346 176.367 176.600 0.187 0.000 1.054 738 K CA -0.395 55.976 56.287 0.140 0.000 0.903 738 K CB 0.961 33.514 32.500 0.088 0.000 1.077 738 K HN 0.287 nan 8.250 nan 0.000 0.474 739 E N 4.483 124.840 120.200 0.262 0.000 2.141 739 E HA 0.257 4.606 4.350 -0.001 0.000 0.259 739 E C -2.558 174.218 176.600 0.292 0.000 0.883 739 E CA -2.295 54.281 56.400 0.293 0.000 0.744 739 E CB 1.464 31.402 29.700 0.398 0.000 1.150 739 E HN 0.312 nan 8.360 nan 0.000 0.420 740 P HA 0.033 nan 4.420 nan 0.000 0.269 740 P C 0.446 177.892 177.300 0.245 0.000 1.215 740 P CA -0.105 63.089 63.100 0.157 0.000 0.780 740 P CB 0.644 32.404 31.700 0.101 0.000 0.898 741 N N 1.074 119.875 118.700 0.169 0.000 1.482 741 N HA -0.319 4.420 4.740 -0.001 0.000 0.143 741 N C 1.049 176.999 175.510 0.733 0.000 0.494 741 N CA 2.507 55.761 53.050 0.340 0.000 1.128 741 N CB -1.880 36.766 38.487 0.265 0.000 1.360 741 N HN 0.526 nan 8.380 nan 0.000 0.441 742 A N 1.029 124.164 122.820 0.526 0.000 2.345 742 A HA 0.480 4.799 4.320 -0.001 0.000 0.225 742 A C 1.146 178.807 177.584 0.127 0.000 1.243 742 A CA 0.767 52.969 52.037 0.275 0.000 0.875 742 A CB -0.652 18.342 19.000 -0.011 0.000 0.929 742 A HN 0.716 nan 8.150 nan 0.000 0.502 743 G N 0.342 109.356 108.800 0.357 0.000 2.562 743 G HA2 0.298 4.258 3.960 -0.001 0.000 0.233 743 G HA3 0.298 4.258 3.960 -0.001 0.000 0.233 743 G C -0.175 174.797 174.900 0.121 0.000 1.266 743 G CA -0.046 45.257 45.100 0.337 0.000 0.852 743 G HN 0.379 nan 8.290 nan 0.000 0.581 744 N N 1.408 120.121 118.700 0.022 0.000 2.405 744 N HA 0.262 5.001 4.740 -0.001 0.000 0.274 744 N C -2.251 173.125 175.510 -0.224 0.000 1.170 744 N CA -1.600 51.275 53.050 -0.291 0.000 0.848 744 N CB 2.451 40.640 38.487 -0.498 0.000 1.629 744 N HN -0.007 nan 8.380 nan 0.000 0.481 745 P HA -0.119 nan 4.420 nan 0.000 0.216 745 P C 1.472 178.695 177.300 -0.128 0.000 1.150 745 P CA 0.919 63.921 63.100 -0.162 0.000 0.843 745 P CB 0.385 31.986 31.700 -0.165 0.000 0.787 746 V N -0.010 119.785 119.914 -0.198 0.000 2.439 746 V HA -0.289 3.831 4.120 -0.001 0.000 0.253 746 V C 2.603 178.669 176.094 -0.047 0.000 1.074 746 V CA 2.120 64.346 62.300 -0.123 0.000 1.076 746 V CB -1.120 30.608 31.823 -0.158 0.000 0.664 746 V HN 0.105 nan 8.190 nan 0.000 0.461 747 R N 1.070 121.559 120.500 -0.018 0.000 2.120 747 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 747 R C 1.667 177.974 176.300 0.013 0.000 1.123 747 R CA 1.448 57.568 56.100 0.034 0.000 0.975 747 R CB -0.091 30.259 30.300 0.085 0.000 0.866 747 R HN 0.503 nan 8.270 nan 0.000 0.446 748 K N -0.297 120.106 120.400 0.005 0.000 2.570 748 K HA 0.216 4.536 4.320 -0.001 0.000 0.210 748 K C -0.075 176.530 176.600 0.007 0.000 1.048 748 K CA 0.388 56.681 56.287 0.010 0.000 1.167 748 K CB 0.903 33.415 32.500 0.019 0.000 0.892 748 K HN 0.339 nan 8.250 nan 0.000 0.480 749 G N 2.149 110.949 108.800 -0.000 0.000 2.370 749 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.293 749 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.293 749 G C -0.232 174.667 174.900 -0.001 0.000 0.992 749 G CA 0.261 45.360 45.100 -0.002 0.000 1.247 749 G HN 0.267 nan 8.290 nan 0.000 0.505 750 L N -0.784 120.429 121.223 -0.016 0.000 2.250 750 L HA 0.574 4.914 4.340 -0.001 0.000 0.252 750 L C -0.013 176.842 176.870 -0.025 0.000 1.054 750 L CA -1.413 53.425 54.840 -0.003 0.000 0.856 750 L CB 1.854 43.921 42.059 0.013 0.000 1.443 750 L HN 0.168 nan 8.230 nan 0.000 0.427 751 N N 1.853 120.559 118.700 0.009 0.000 2.437 751 N HA 0.332 5.072 4.740 -0.001 0.000 0.259 751 N C -2.599 172.914 175.510 0.005 0.000 0.983 751 N CA -1.646 51.411 53.050 0.011 0.000 0.937 751 N CB 1.406 39.938 38.487 0.075 0.000 1.122 751 N HN 0.132 nan 8.380 nan 0.000 0.499 752 P HA 0.167 nan 4.420 nan 0.000 0.283 752 P C 0.255 177.627 177.300 0.120 0.000 1.412 752 P CA -0.186 62.815 63.100 -0.166 0.000 0.912 752 P CB 0.738 32.001 31.700 -0.727 0.000 1.132 753 L N 2.916 124.306 121.223 0.280 0.000 2.130 753 L HA 0.222 4.562 4.340 -0.001 0.000 0.200 753 L C 0.966 178.004 176.870 0.281 0.000 1.075 753 L CA 0.851 55.844 54.840 0.254 0.000 0.768 753 L CB -0.260 41.912 42.059 0.187 0.000 0.933 753 L HN 0.245 nan 8.230 nan 0.000 0.451 754 L N 0.292 121.712 121.223 0.328 0.000 2.439 754 L HA 0.721 5.060 4.340 -0.001 0.000 0.270 754 L C -0.591 176.176 176.870 -0.171 0.000 0.972 754 L CA -0.152 54.708 54.840 0.033 0.000 0.836 754 L CB 1.785 43.726 42.059 -0.197 0.000 1.255 754 L HN -0.051 nan 8.230 nan 0.000 0.404 755 G N 3.833 112.213 108.800 -0.700 0.000 2.478 755 G HA2 0.588 4.547 3.960 -0.001 0.000 0.317 755 G HA3 0.588 4.547 3.960 -0.001 0.000 0.317 755 G C -1.547 173.308 174.900 -0.076 0.000 1.259 755 G CA -0.271 44.027 45.100 -1.336 0.000 0.933 755 G HN 0.266 nan 8.290 nan 0.000 0.478 756 F N 1.424 121.292 119.950 -0.137 0.000 2.427 756 F HA 0.346 4.872 4.527 -0.001 0.000 0.346 756 F C 0.128 175.756 175.800 -0.286 0.000 1.120 756 F CA -1.968 56.018 58.000 -0.024 0.000 1.033 756 F CB 2.116 41.068 39.000 -0.080 0.000 1.126 756 F HN 0.320 nan 8.300 nan 0.000 0.462 757 D N 2.838 122.953 120.400 -0.475 0.000 2.325 757 D HA 0.226 4.866 4.640 -0.001 0.000 0.251 757 D C 0.585 176.556 176.300 -0.548 0.000 1.196 757 D CA 0.062 53.236 54.000 -1.376 0.000 0.866 757 D CB 1.270 41.023 40.800 -1.745 0.000 1.101 757 D HN 0.333 nan 8.370 nan 0.000 0.476 758 V N 1.565 121.219 119.914 -0.433 0.000 3.271 758 V HA 0.374 4.494 4.120 -0.001 0.000 0.327 758 V C 0.289 176.312 176.094 -0.118 0.000 1.389 758 V CA -0.951 61.277 62.300 -0.119 0.000 1.156 758 V CB -1.126 30.639 31.823 -0.096 0.000 1.103 758 V HN 0.276 nan 8.190 nan 0.000 0.453 759 W N 1.674 122.625 121.300 -0.582 0.000 2.193 759 W HA 0.297 4.957 4.660 -0.001 0.000 0.338 759 W C 1.558 177.609 176.519 -0.780 0.000 1.310 759 W CA 0.224 57.167 57.345 -0.670 0.000 1.243 759 W CB 0.397 29.248 29.460 -1.014 0.000 1.165 759 W HN 0.258 nan 8.180 nan 0.000 0.566 760 E N 0.703 120.592 120.200 -0.519 0.000 2.204 760 E HA -0.272 4.077 4.350 -0.001 0.000 0.195 760 E C 1.949 178.112 176.600 -0.728 0.000 0.990 760 E CA 1.443 57.360 56.400 -0.804 0.000 0.821 760 E CB -0.213 29.183 29.700 -0.506 0.000 0.750 760 E HN 0.644 nan 8.360 nan 0.000 0.477 761 H N -0.869 117.955 119.070 -0.409 0.000 2.518 761 H HA 0.121 4.676 4.556 -0.001 0.000 0.289 761 H C 1.804 176.827 175.328 -0.508 0.000 1.051 761 H CA 0.754 56.543 56.048 -0.432 0.000 1.280 761 H CB 0.006 29.423 29.762 -0.576 0.000 1.380 761 H HN 0.112 nan 8.280 nan 0.000 0.566 762 A N 1.103 123.619 122.820 -0.506 0.000 2.066 762 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 762 A C 1.416 178.908 177.584 -0.153 0.000 1.157 762 A CA 1.014 52.899 52.037 -0.253 0.000 0.670 762 A CB -0.551 18.346 19.000 -0.172 0.000 0.804 762 A HN 0.755 nan 8.150 nan 0.000 0.453 763 Y N -7.321 112.804 120.300 -0.292 0.000 2.729 763 Y HA 0.380 4.930 4.550 -0.001 0.000 0.266 763 Y C 1.349 177.217 175.900 -0.053 0.000 1.064 763 Y CA -0.790 57.100 58.100 -0.350 0.000 1.251 763 Y CB -0.413 37.438 38.460 -1.015 0.000 1.379 763 Y HN 0.018 nan 8.280 nan 0.000 0.569 764 Y N 1.679 121.765 120.300 -0.357 0.000 2.224 764 Y HA -0.144 4.406 4.550 -0.001 0.000 0.289 764 Y C 2.028 177.912 175.900 -0.026 0.000 1.146 764 Y CA 2.069 60.065 58.100 -0.173 0.000 1.182 764 Y CB -0.100 38.195 38.460 -0.276 0.000 0.983 764 Y HN 0.228 nan 8.280 nan 0.000 0.524 765 L N -1.398 119.867 121.223 0.071 0.000 2.131 765 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 765 L C 2.035 178.894 176.870 -0.019 0.000 1.092 765 L CA 1.834 56.699 54.840 0.042 0.000 0.759 765 L CB -0.620 41.484 42.059 0.075 0.000 0.903 765 L HN 0.215 nan 8.230 nan 0.000 0.435 766 T N -2.604 111.945 114.554 -0.008 0.000 3.021 766 T HA -0.009 4.341 4.350 -0.001 0.000 0.245 766 T C 1.291 175.828 174.700 -0.273 0.000 1.028 766 T CA 0.636 62.654 62.100 -0.136 0.000 1.139 766 T CB 0.015 68.794 68.868 -0.148 0.000 0.884 766 T HN 0.167 nan 8.240 nan 0.000 0.457 767 Y N 1.048 121.294 120.300 -0.090 0.000 2.481 767 Y HA 0.260 4.810 4.550 -0.001 0.000 0.258 767 Y C 1.398 177.161 175.900 -0.229 0.000 1.103 767 Y CA -0.727 57.313 58.100 -0.101 0.000 1.287 767 Y CB -0.006 38.439 38.460 -0.026 0.000 1.108 767 Y HN 0.066 nan 8.280 nan 0.000 0.529 768 Q N -0.001 119.565 119.800 -0.389 0.000 1.932 768 Q HA -0.410 3.929 4.340 -0.001 0.000 0.407 768 Q C 1.136 176.833 176.000 -0.506 0.000 0.787 768 Q CA 2.187 57.316 55.803 -1.122 0.000 0.852 768 Q CB -1.295 27.051 28.738 -0.653 0.000 3.472 768 Q HN 0.696 nan 8.270 nan 0.000 0.793 769 N N 0.091 118.688 118.700 -0.172 0.000 2.550 769 N HA -0.063 4.677 4.740 -0.001 0.000 0.186 769 N C 0.026 175.576 175.510 0.066 0.000 1.110 769 N CA 0.557 53.668 53.050 0.102 0.000 0.912 769 N CB -0.066 38.482 38.487 0.102 0.000 0.968 769 N HN 0.210 nan 8.380 nan 0.000 0.448 770 R N 1.204 121.721 120.500 0.029 0.000 4.556 770 R HA 0.108 4.447 4.340 -0.001 0.000 0.197 770 R C 1.095 177.287 176.300 -0.180 0.000 1.791 770 R CA -0.246 55.852 56.100 -0.003 0.000 1.526 770 R CB -0.016 30.337 30.300 0.088 0.000 1.410 770 R HN 0.369 nan 8.270 nan 0.000 0.826 771 R N 1.337 121.634 120.500 -0.339 0.000 2.091 771 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 771 R C 1.837 177.859 176.300 -0.463 0.000 1.136 771 R CA 1.814 57.473 56.100 -0.735 0.000 0.959 771 R CB -0.099 29.854 30.300 -0.578 0.000 0.856 771 R HN 0.454 nan 8.270 nan 0.000 0.437 772 A N 1.352 124.024 122.820 -0.247 0.000 1.908 772 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 772 A C 1.689 179.175 177.584 -0.163 0.000 1.181 772 A CA 2.010 53.948 52.037 -0.164 0.000 0.627 772 A CB -0.598 18.352 19.000 -0.084 0.000 0.818 772 A HN 0.407 nan 8.150 nan 0.000 0.445 773 D N -1.513 118.812 120.400 -0.125 0.000 2.117 773 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 773 D C 1.739 177.908 176.300 -0.219 0.000 0.987 773 D CA 1.788 55.763 54.000 -0.042 0.000 0.829 773 D CB -0.547 40.347 40.800 0.157 0.000 0.961 773 D HN 0.752 nan 8.370 nan 0.000 0.460 774 H N 0.546 119.137 119.070 -0.799 0.000 2.353 774 H HA -0.012 4.543 4.556 -0.001 0.000 0.300 774 H C 2.131 177.033 175.328 -0.711 0.000 1.090 774 H CA 1.291 56.555 56.048 -1.306 0.000 1.327 774 H CB -0.400 28.398 29.762 -1.606 0.000 1.383 774 H HN 0.058 nan 8.280 nan 0.000 0.508 775 L N -0.158 120.688 121.223 -0.628 0.000 2.093 775 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 775 L C 2.421 179.063 176.870 -0.379 0.000 1.085 775 L CA 1.494 56.005 54.840 -0.549 0.000 0.755 775 L CB -0.281 41.634 42.059 -0.240 0.000 0.904 775 L HN 0.210 nan 8.230 nan 0.000 0.435 776 K N -0.109 120.190 120.400 -0.168 0.000 2.097 776 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 776 K C 1.614 178.236 176.600 0.038 0.000 1.050 776 K CA 1.232 57.557 56.287 0.064 0.000 0.938 776 K CB -0.077 32.452 32.500 0.048 0.000 0.718 776 K HN 0.206 nan 8.250 nan 0.000 0.442 777 D N 0.352 120.660 120.400 -0.154 0.000 2.277 777 D HA -0.044 4.596 4.640 -0.001 0.000 0.208 777 D C 1.642 177.785 176.300 -0.262 0.000 0.962 777 D CA 0.619 54.547 54.000 -0.120 0.000 0.865 777 D CB 0.031 40.817 40.800 -0.024 0.000 0.939 777 D HN 0.114 nan 8.370 nan 0.000 0.510 778 L N -0.671 120.186 121.223 -0.609 0.000 2.191 778 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 778 L C 2.079 178.706 176.870 -0.404 0.000 1.103 778 L CA 0.888 55.252 54.840 -0.793 0.000 0.769 778 L CB -0.382 40.762 42.059 -1.524 0.000 0.908 778 L HN 0.137 nan 8.230 nan 0.000 0.438 779 W N -0.056 121.214 121.300 -0.050 0.000 2.350 779 W HA -0.267 4.393 4.660 -0.000 0.000 0.289 779 W C 2.961 179.563 176.519 0.137 0.000 1.215 779 W CA 1.077 58.516 57.345 0.157 0.000 1.236 779 W CB -0.536 29.018 29.460 0.157 0.000 1.130 779 W HN 0.253 nan 8.180 nan 0.000 0.541 780 S N 0.895 116.743 115.700 0.246 0.000 2.474 780 S HA -0.158 4.311 4.470 -0.001 0.000 0.235 780 S C 1.378 176.033 174.600 0.092 0.000 0.997 780 S CA 1.327 59.624 58.200 0.162 0.000 0.949 780 S CB -0.968 62.282 63.200 0.084 0.000 0.766 780 S HN 0.496 nan 8.310 nan 0.000 0.517 781 I N -1.492 119.087 120.570 0.015 0.000 4.025 781 I HA 0.481 4.650 4.170 -0.001 0.000 0.336 781 I C -0.317 175.882 176.117 0.137 0.000 1.390 781 I CA -0.648 60.640 61.300 -0.019 0.000 1.099 781 I CB 0.466 38.323 38.000 -0.238 0.000 1.049 781 I HN -0.072 nan 8.210 nan 0.000 0.394 782 V N 3.199 123.206 119.914 0.156 0.000 2.470 782 V HA 0.062 4.181 4.120 -0.001 0.000 0.276 782 V C -0.066 175.949 176.094 -0.131 0.000 1.040 782 V CA 0.199 62.508 62.300 0.015 0.000 1.008 782 V CB 0.819 32.500 31.823 -0.237 0.000 0.990 782 V HN 0.287 nan 8.190 nan 0.000 0.477 783 D N 4.661 125.000 120.400 -0.101 0.000 2.441 783 D HA 0.107 4.746 4.640 -0.001 0.000 0.221 783 D C 0.650 176.925 176.300 -0.042 0.000 1.156 783 D CA -0.349 53.645 54.000 -0.010 0.000 0.896 783 D CB 0.407 41.236 40.800 0.049 0.000 1.028 783 D HN 0.547 nan 8.370 nan 0.000 0.509 784 W N 1.985 123.331 121.300 0.077 0.000 2.421 784 W HA -0.082 4.578 4.660 0.000 0.000 0.270 784 W C 1.473 178.004 176.519 0.020 0.000 1.233 784 W CA 0.024 57.390 57.345 0.035 0.000 1.226 784 W CB 0.236 29.691 29.460 -0.008 0.000 1.121 784 W HN 0.370 nan 8.180 nan 0.000 0.579 785 D N -0.483 120.050 120.400 0.222 0.000 2.347 785 D HA -0.090 4.549 4.640 -0.001 0.000 0.215 785 D C 2.036 178.405 176.300 0.115 0.000 0.976 785 D CA 0.906 54.995 54.000 0.149 0.000 0.884 785 D CB -0.037 40.831 40.800 0.112 0.000 0.915 785 D HN 0.083 nan 8.370 nan 0.000 0.526 786 I N -0.315 120.312 120.570 0.095 0.000 2.628 786 I HA -0.068 4.101 4.170 -0.001 0.000 0.255 786 I C 2.094 178.255 176.117 0.073 0.000 1.119 786 I CA 0.513 61.850 61.300 0.063 0.000 1.448 786 I CB -0.718 37.297 38.000 0.027 0.000 1.133 786 I HN -0.099 nan 8.210 nan 0.000 0.438 787 V N 1.094 121.053 119.914 0.076 0.000 2.759 787 V HA -0.175 3.944 4.120 -0.001 0.000 0.256 787 V C 2.270 178.480 176.094 0.193 0.000 1.080 787 V CA 1.370 63.736 62.300 0.110 0.000 1.101 787 V CB -0.749 31.114 31.823 0.066 0.000 0.698 787 V HN 0.389 nan 8.190 nan 0.000 0.477 788 E N 0.771 121.093 120.200 0.203 0.000 2.112 788 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 788 E C 1.924 178.624 176.600 0.167 0.000 0.979 788 E CA 1.129 57.642 56.400 0.187 0.000 0.814 788 E CB -0.108 29.680 29.700 0.148 0.000 0.762 788 E HN 0.680 nan 8.360 nan 0.000 0.460 789 S N 0.257 116.032 115.700 0.126 0.000 2.859 789 S HA 0.151 4.621 4.470 -0.001 0.000 0.245 789 S C 0.846 175.505 174.600 0.099 0.000 1.008 789 S CA -0.093 58.164 58.200 0.096 0.000 1.089 789 S CB 0.069 63.312 63.200 0.072 0.000 0.798 789 S HN 0.057 nan 8.310 nan 0.000 0.477 790 R N 0.012 120.597 120.500 0.141 0.000 2.617 790 R HA 0.338 4.677 4.340 -0.001 0.000 0.432 790 R C -1.518 174.923 176.300 0.236 0.000 1.018 790 R CA -0.206 55.980 56.100 0.144 0.000 1.077 790 R CB 0.607 30.986 30.300 0.132 0.000 1.394 790 R HN 0.517 nan 8.270 nan 0.000 0.608 791 Y N 0.000 120.328 120.300 0.047 0.000 2.660 791 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 791 Y CA 0.000 58.124 58.100 0.041 0.000 1.940 791 Y CB 0.000 38.489 38.460 0.047 0.000 1.050 791 Y HN 0.000 nan 8.280 nan 0.000 0.758