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 3fze_1_A DATA FIRST_RESID 591 DATA SEQUENCE GSLTTISSIL SLKREKPDNL AIILQIDFTK LKEEDSLIVV YNSLKALTIK DATA SEQUENCE FARLQFCFVD RNNYVLDYGS VLHKIDSLDS ISNLKSKSSS TQFSPIWLKN DATA SEQUENCE TLYPENIHEH LGIVAVSNSN MEAKKSILFQ DYRCFTSFGX XXXNELKIKV DATA SEQUENCE GYLNVDYSXK IDELVEASSW TFVLETLCYS FGLSFDEHDD 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 591 G HA2 0.000 nan 3.960 nan 0.000 0.244 591 G HA3 0.000 4.004 3.960 0.074 0.000 0.244 591 G C 0.000 174.927 174.900 0.044 0.000 0.946 591 G CA 0.000 45.181 45.100 0.135 0.000 0.502 592 S N -0.570 115.067 115.700 -0.105 0.000 2.359 592 S HA -0.145 4.369 4.470 0.074 0.000 0.224 592 S C 2.442 177.144 174.600 0.169 0.000 1.035 592 S CA 1.856 59.973 58.200 -0.139 0.000 1.018 592 S CB -0.407 62.569 63.200 -0.374 0.000 0.876 592 S HN 0.626 nan 8.310 nan 0.000 0.448 593 L N 2.005 123.270 121.223 0.071 0.000 1.989 593 L HA -0.163 4.221 4.340 0.074 0.000 0.211 593 L C 2.622 179.537 176.870 0.076 0.000 1.071 593 L CA 2.437 57.319 54.840 0.071 0.000 0.749 593 L CB -1.289 40.786 42.059 0.025 0.000 0.890 593 L HN 0.519 nan 8.230 nan 0.000 0.431 594 T N -5.398 109.194 114.554 0.063 0.000 2.904 594 T HA -0.124 4.271 4.350 0.074 0.000 0.267 594 T C 1.776 176.519 174.700 0.071 0.000 1.059 594 T CA 1.427 63.558 62.100 0.052 0.000 1.137 594 T CB -1.023 67.866 68.868 0.035 0.000 0.879 594 T HN 0.369 nan 8.240 nan 0.000 0.467 595 T N 2.378 117.009 114.554 0.129 0.000 2.684 595 T HA 0.038 4.433 4.350 0.074 0.000 0.267 595 T C 1.888 176.649 174.700 0.102 0.000 1.036 595 T CA 1.523 63.715 62.100 0.154 0.000 1.148 595 T CB -0.482 68.595 68.868 0.347 0.000 0.863 595 T HN 0.399 nan 8.240 nan 0.000 0.436 596 I N 1.739 122.385 120.570 0.127 0.000 2.142 596 I HA -0.213 4.001 4.170 0.074 0.000 0.240 596 I C 2.855 178.980 176.117 0.012 0.000 1.078 596 I CA 1.615 62.944 61.300 0.047 0.000 1.343 596 I CB -0.518 37.526 38.000 0.074 0.000 1.046 596 I HN 0.340 nan 8.210 nan 0.000 0.405 597 S N 0.353 116.067 115.700 0.024 0.000 2.383 597 S HA -0.177 4.337 4.470 0.074 0.000 0.227 597 S C 2.130 176.727 174.600 -0.005 0.000 1.026 597 S CA 1.210 59.412 58.200 0.004 0.000 0.981 597 S CB -0.780 62.425 63.200 0.008 0.000 0.818 597 S HN 0.573 nan 8.310 nan 0.000 0.472 598 S N 2.259 117.961 115.700 0.004 0.000 2.383 598 S HA 0.039 4.553 4.470 0.074 0.000 0.227 598 S C 1.875 176.468 174.600 -0.012 0.000 1.026 598 S CA 0.935 59.133 58.200 -0.004 0.000 0.981 598 S CB -0.884 62.317 63.200 0.001 0.000 0.818 598 S HN 0.555 nan 8.310 nan 0.000 0.472 599 I N 0.951 121.512 120.570 -0.016 0.000 2.315 599 I HA -0.069 4.145 4.170 0.074 0.000 0.248 599 I C 2.469 178.537 176.117 -0.081 0.000 1.117 599 I CA 0.794 62.074 61.300 -0.033 0.000 1.404 599 I CB -0.361 37.617 38.000 -0.037 0.000 1.071 599 I HN 0.296 nan 8.210 nan 0.000 0.419 600 L N 0.153 121.328 121.223 -0.079 0.000 2.083 600 L HA -0.213 4.171 4.340 0.074 0.000 0.209 600 L C 2.581 179.409 176.870 -0.071 0.000 1.083 600 L CA 1.941 56.724 54.840 -0.096 0.000 0.752 600 L CB -0.755 41.265 42.059 -0.065 0.000 0.899 600 L HN 0.154 nan 8.230 nan 0.000 0.433 601 S N -0.971 114.704 115.700 -0.040 0.000 2.356 601 S HA -0.189 4.325 4.470 0.074 0.000 0.223 601 S C 2.028 176.620 174.600 -0.014 0.000 1.032 601 S CA 1.581 59.767 58.200 -0.024 0.000 1.005 601 S CB -0.562 62.630 63.200 -0.014 0.000 0.867 601 S HN 0.494 nan 8.310 nan 0.000 0.449 602 L N 2.400 123.619 121.223 -0.006 0.000 2.017 602 L HA -0.030 4.354 4.340 0.074 0.000 0.208 602 L C 2.348 179.255 176.870 0.062 0.000 1.073 602 L CA 2.500 57.360 54.840 0.033 0.000 0.745 602 L CB -0.901 41.192 42.059 0.057 0.000 0.894 602 L HN 0.349 nan 8.230 nan 0.000 0.432 603 K N -0.504 119.883 120.400 -0.022 0.000 2.063 603 K HA -0.288 4.076 4.320 0.074 0.000 0.208 603 K C 2.355 178.953 176.600 -0.004 0.000 1.048 603 K CA 1.748 57.979 56.287 -0.092 0.000 0.928 603 K CB -0.223 32.004 32.500 -0.455 0.000 0.713 603 K HN 0.210 nan 8.250 nan 0.000 0.442 604 R N 1.179 121.662 120.500 -0.029 0.000 2.117 604 R HA -0.108 4.277 4.340 0.074 0.000 0.243 604 R C 1.644 177.949 176.300 0.009 0.000 1.143 604 R CA 2.021 58.112 56.100 -0.014 0.000 0.968 604 R CB -0.061 30.227 30.300 -0.020 0.000 0.863 604 R HN 0.415 nan 8.270 nan 0.000 0.444 605 E N 0.593 120.806 120.200 0.021 0.000 2.516 605 E HA -0.073 4.321 4.350 0.074 0.000 0.199 605 E C -0.436 176.174 176.600 0.016 0.000 1.069 605 E CA 0.166 56.571 56.400 0.008 0.000 0.876 605 E CB 0.072 29.780 29.700 0.013 0.000 0.843 605 E HN 0.191 nan 8.360 nan 0.000 0.530 606 K N 1.282 121.729 120.400 0.079 0.000 3.730 606 K HA -0.143 4.221 4.320 0.074 0.000 0.276 606 K C -2.472 174.211 176.600 0.138 0.000 0.904 606 K CA -0.010 56.351 56.287 0.123 0.000 0.741 606 K CB -1.127 31.412 32.500 0.065 0.000 1.542 606 K HN 0.243 nan 8.250 nan 0.000 0.446 607 P HA -0.010 nan 4.420 nan 0.000 0.269 607 P C 0.106 177.560 177.300 0.257 0.000 1.209 607 P CA -0.014 63.192 63.100 0.178 0.000 0.776 607 P CB 0.615 32.369 31.700 0.089 0.000 0.876 608 D N 0.385 120.921 120.400 0.228 0.000 2.277 608 D HA -0.024 4.660 4.640 0.074 0.000 0.208 608 D C 0.598 177.061 176.300 0.271 0.000 0.962 608 D CA 1.480 55.625 54.000 0.242 0.000 0.865 608 D CB 0.191 41.100 40.800 0.181 0.000 0.939 608 D HN 0.370 nan 8.370 nan 0.000 0.510 609 N N -0.899 117.842 118.700 0.068 0.000 2.961 609 N HA 0.326 5.110 4.740 0.074 0.000 0.245 609 N C -1.978 173.257 175.510 -0.458 0.000 1.404 609 N CA -0.506 52.447 53.050 -0.162 0.000 0.880 609 N CB 1.232 39.733 38.487 0.024 0.000 1.461 609 N HN -0.230 nan 8.380 nan 0.000 0.510 610 L N 0.524 121.379 121.223 -0.613 0.000 2.354 610 L HA 0.923 5.307 4.340 0.074 0.000 0.264 610 L C -0.449 176.296 176.870 -0.208 0.000 1.008 610 L CA -1.237 53.332 54.840 -0.452 0.000 0.819 610 L CB 2.042 43.732 42.059 -0.616 0.000 1.339 610 L HN 0.681 nan 8.230 nan 0.000 0.420 611 A N 3.301 126.031 122.820 -0.150 0.000 2.304 611 A HA 0.766 5.130 4.320 0.074 0.000 0.314 611 A C -0.748 176.786 177.584 -0.083 0.000 1.187 611 A CA -0.358 51.637 52.037 -0.070 0.000 0.810 611 A CB 0.480 19.443 19.000 -0.062 0.000 1.183 611 A HN 0.623 nan 8.150 nan 0.000 0.487 612 I N 3.641 124.192 120.570 -0.033 0.000 2.328 612 I HA 0.312 4.526 4.170 0.074 0.000 0.287 612 I C -0.792 175.299 176.117 -0.044 0.000 1.012 612 I CA -0.181 61.095 61.300 -0.040 0.000 1.195 612 I CB 1.252 39.235 38.000 -0.029 0.000 1.350 612 I HN 0.493 nan 8.210 nan 0.000 0.464 613 I N 7.564 128.104 120.570 -0.050 0.000 2.330 613 I HA 0.368 4.582 4.170 0.074 0.000 0.289 613 I C -0.524 175.552 176.117 -0.069 0.000 1.001 613 I CA -0.269 60.986 61.300 -0.074 0.000 1.193 613 I CB 0.900 38.882 38.000 -0.029 0.000 1.345 613 I HN 0.326 nan 8.210 nan 0.000 0.461 614 L N 6.679 127.838 121.223 -0.106 0.000 2.319 614 L HA 0.490 4.874 4.340 0.074 0.000 0.281 614 L C -0.379 176.555 176.870 0.106 0.000 1.005 614 L CA -0.491 54.376 54.840 0.045 0.000 0.828 614 L CB 1.690 43.737 42.059 -0.021 0.000 1.227 614 L HN 0.609 nan 8.230 nan 0.000 0.415 615 Q N 4.602 124.500 119.800 0.164 0.000 2.347 615 Q HA 0.592 4.976 4.340 0.074 0.000 0.262 615 Q C -1.305 174.796 176.000 0.167 0.000 0.980 615 Q CA -0.439 55.434 55.803 0.117 0.000 0.867 615 Q CB 1.408 30.182 28.738 0.061 0.000 1.242 615 Q HN 0.613 nan 8.270 nan 0.000 0.453 616 I N 3.269 123.829 120.570 -0.017 0.000 2.389 616 I HA 0.226 4.440 4.170 0.074 0.000 0.288 616 I C -0.633 175.255 176.117 -0.381 0.000 0.999 616 I CA -0.897 60.242 61.300 -0.269 0.000 1.129 616 I CB 1.669 39.197 38.000 -0.786 0.000 1.288 616 I HN 0.570 nan 8.210 nan 0.000 0.444 617 D N 6.118 126.423 120.400 -0.158 0.000 2.380 617 D HA 0.179 4.863 4.640 0.074 0.000 0.230 617 D C 0.535 176.773 176.300 -0.103 0.000 1.154 617 D CA -0.159 53.801 54.000 -0.066 0.000 0.859 617 D CB 0.663 41.490 40.800 0.045 0.000 1.045 617 D HN 0.307 nan 8.370 nan 0.000 0.495 618 F N 1.171 121.147 119.950 0.043 0.000 2.407 618 F HA -0.102 4.466 4.527 0.069 0.000 0.299 618 F C 2.697 178.512 175.800 0.024 0.000 1.097 618 F CA 1.145 59.151 58.000 0.010 0.000 1.422 618 F CB -0.358 38.628 39.000 -0.024 0.000 1.067 618 F HN 0.418 nan 8.300 nan 0.000 0.539 619 T N -2.324 112.345 114.554 0.192 0.000 2.995 619 T HA -0.108 4.286 4.350 0.074 0.000 0.269 619 T C 1.658 176.417 174.700 0.099 0.000 1.091 619 T CA 0.834 63.010 62.100 0.126 0.000 1.128 619 T CB -0.305 68.623 68.868 0.101 0.000 0.891 619 T HN 0.249 nan 8.240 nan 0.000 0.492 620 K N 0.575 121.034 120.400 0.100 0.000 2.418 620 K HA 0.259 4.624 4.320 0.074 0.000 0.195 620 K C 0.260 176.923 176.600 0.105 0.000 1.035 620 K CA 0.058 56.401 56.287 0.094 0.000 1.003 620 K CB -0.069 32.489 32.500 0.096 0.000 0.793 620 K HN 0.420 nan 8.250 nan 0.000 0.494 621 L N 1.740 123.030 121.223 0.112 0.000 2.385 621 L HA 0.074 4.458 4.340 0.074 0.000 0.281 621 L C 1.464 178.385 176.870 0.085 0.000 1.106 621 L CA -0.146 54.759 54.840 0.109 0.000 0.856 621 L CB 0.563 42.677 42.059 0.092 0.000 1.186 621 L HN 0.095 nan 8.230 nan 0.000 0.453 622 K N 3.594 124.042 120.400 0.080 0.000 2.426 622 K HA 0.077 4.441 4.320 0.074 0.000 0.193 622 K C 0.547 177.179 176.600 0.053 0.000 1.028 622 K CA 0.735 57.058 56.287 0.061 0.000 1.047 622 K CB -0.064 32.470 32.500 0.057 0.000 0.821 622 K HN 0.792 nan 8.250 nan 0.000 0.513 623 E N -1.907 118.327 120.200 0.057 0.000 2.425 623 E HA 0.186 4.580 4.350 0.074 0.000 0.272 623 E C -0.921 175.703 176.600 0.040 0.000 1.061 623 E CA -0.522 55.904 56.400 0.045 0.000 0.877 623 E CB 0.114 29.842 29.700 0.046 0.000 1.590 623 E HN -0.086 nan 8.360 nan 0.000 0.462 624 E N 0.378 120.595 120.200 0.028 0.000 2.442 624 E HA 0.021 4.415 4.350 0.074 0.000 0.195 624 E C 0.680 177.288 176.600 0.014 0.000 1.030 624 E CA 0.360 56.767 56.400 0.013 0.000 0.869 624 E CB 0.103 29.804 29.700 0.001 0.000 0.857 624 E HN 0.402 nan 8.360 nan 0.000 0.505 625 D N 0.917 121.338 120.400 0.036 0.000 2.178 625 D HA -0.061 4.623 4.640 0.074 0.000 0.202 625 D C 1.725 178.053 176.300 0.047 0.000 0.974 625 D CA 0.731 54.760 54.000 0.048 0.000 0.841 625 D CB 0.169 41.012 40.800 0.072 0.000 0.953 625 D HN 0.017 nan 8.370 nan 0.000 0.478 626 S N 0.740 116.467 115.700 0.045 0.000 2.355 626 S HA -0.105 4.409 4.470 0.074 0.000 0.222 626 S C 1.949 176.480 174.600 -0.114 0.000 1.031 626 S CA 0.423 58.629 58.200 0.010 0.000 0.993 626 S CB -0.106 63.093 63.200 -0.001 0.000 0.859 626 S HN 0.104 nan 8.310 nan 0.000 0.453 627 L N 1.574 122.730 121.223 -0.112 0.000 2.083 627 L HA 0.047 4.432 4.340 0.074 0.000 0.209 627 L C 2.017 178.855 176.870 -0.054 0.000 1.083 627 L CA 1.335 56.109 54.840 -0.110 0.000 0.752 627 L CB -0.911 41.105 42.059 -0.072 0.000 0.899 627 L HN 0.319 nan 8.230 nan 0.000 0.433 628 I N -1.991 118.560 120.570 -0.032 0.000 2.286 628 I HA -0.259 3.955 4.170 0.074 0.000 0.248 628 I C 2.480 178.574 176.117 -0.039 0.000 1.115 628 I CA 0.869 62.165 61.300 -0.007 0.000 1.392 628 I CB -0.330 37.666 38.000 -0.005 0.000 1.065 628 I HN 0.074 nan 8.210 nan 0.000 0.418 629 V N 0.324 120.208 119.914 -0.050 0.000 2.548 629 V HA -0.160 4.004 4.120 0.074 0.000 0.249 629 V C 2.348 178.387 176.094 -0.092 0.000 1.055 629 V CA 1.358 63.597 62.300 -0.101 0.000 1.065 629 V CB 0.226 32.084 31.823 0.059 0.000 0.681 629 V HN 0.191 nan 8.190 nan 0.000 0.462 630 V N -0.265 119.627 119.914 -0.037 0.000 2.295 630 V HA -0.277 3.887 4.120 0.074 0.000 0.246 630 V C 2.214 178.311 176.094 0.006 0.000 1.049 630 V CA 2.732 65.029 62.300 -0.005 0.000 1.024 630 V CB -0.957 30.844 31.823 -0.036 0.000 0.648 630 V HN 0.763 nan 8.190 nan 0.000 0.447 631 Y N 1.996 122.227 120.300 -0.115 0.000 2.097 631 Y HA -0.254 4.335 4.550 0.065 0.000 0.282 631 Y C 2.518 178.315 175.900 -0.171 0.000 1.152 631 Y CA 2.130 60.156 58.100 -0.124 0.000 1.136 631 Y CB -0.523 37.860 38.460 -0.128 0.000 0.975 631 Y HN 0.289 nan 8.280 nan 0.000 0.498 632 N N -0.038 118.417 118.700 -0.408 0.000 2.166 632 N HA -0.167 4.617 4.740 0.074 0.000 0.186 632 N C 2.125 177.299 175.510 -0.560 0.000 1.019 632 N CA 1.646 54.285 53.050 -0.685 0.000 0.856 632 N CB -0.686 37.150 38.487 -1.085 0.000 0.993 632 N HN 0.589 nan 8.380 nan 0.000 0.426 633 S N 0.547 116.025 115.700 -0.371 0.000 2.387 633 S HA 0.035 4.549 4.470 0.074 0.000 0.226 633 S C 2.132 176.734 174.600 0.003 0.000 1.026 633 S CA 0.422 58.632 58.200 0.017 0.000 0.972 633 S CB -0.613 62.667 63.200 0.133 0.000 0.814 633 S HN 0.196 nan 8.310 nan 0.000 0.477 634 L N 0.928 122.099 121.223 -0.087 0.000 2.046 634 L HA -0.057 4.327 4.340 0.074 0.000 0.208 634 L C 2.889 179.688 176.870 -0.117 0.000 1.077 634 L CA 1.202 55.991 54.840 -0.086 0.000 0.747 634 L CB -0.462 41.528 42.059 -0.115 0.000 0.896 634 L HN 0.250 nan 8.230 nan 0.000 0.432 635 K N 0.273 120.524 120.400 -0.248 0.000 2.026 635 K HA -0.131 4.234 4.320 0.074 0.000 0.208 635 K C 2.201 178.750 176.600 -0.087 0.000 1.048 635 K CA 1.548 57.698 56.287 -0.228 0.000 0.929 635 K CB -0.483 31.761 32.500 -0.427 0.000 0.713 635 K HN 0.276 nan 8.250 nan 0.000 0.439 636 A N 1.519 124.326 122.820 -0.021 0.000 1.902 636 A HA -0.123 4.241 4.320 0.074 0.000 0.217 636 A C 2.320 179.928 177.584 0.040 0.000 1.181 636 A CA 1.242 53.320 52.037 0.068 0.000 0.623 636 A CB -0.675 18.470 19.000 0.241 0.000 0.818 636 A HN 0.194 nan 8.150 nan 0.000 0.443 637 L N 0.136 121.395 121.223 0.060 0.000 2.191 637 L HA -0.150 4.235 4.340 0.074 0.000 0.212 637 L C 2.853 179.774 176.870 0.086 0.000 1.103 637 L CA 1.625 56.516 54.840 0.084 0.000 0.769 637 L CB -0.678 41.446 42.059 0.108 0.000 0.908 637 L HN 0.673 nan 8.230 nan 0.000 0.438 638 T N -2.801 111.781 114.554 0.047 0.000 3.007 638 T HA -0.099 4.296 4.350 0.074 0.000 0.270 638 T C 1.702 176.398 174.700 -0.008 0.000 1.107 638 T CA 0.649 62.776 62.100 0.044 0.000 1.118 638 T CB -0.447 68.438 68.868 0.029 0.000 0.889 638 T HN 0.253 nan 8.240 nan 0.000 0.506 639 I N 0.837 121.384 120.570 -0.039 0.000 2.286 639 I HA -0.117 4.097 4.170 0.074 0.000 0.248 639 I C 2.771 178.806 176.117 -0.136 0.000 1.115 639 I CA 1.546 62.804 61.300 -0.071 0.000 1.392 639 I CB -0.246 37.714 38.000 -0.066 0.000 1.065 639 I HN 0.262 nan 8.210 nan 0.000 0.418 640 K N 0.399 120.659 120.400 -0.233 0.000 2.202 640 K HA 0.038 4.402 4.320 0.074 0.000 0.201 640 K C -0.071 176.148 176.600 -0.635 0.000 1.051 640 K CA 0.567 56.548 56.287 -0.509 0.000 0.977 640 K CB 0.368 32.384 32.500 -0.805 0.000 0.792 640 K HN 0.047 nan 8.250 nan 0.000 0.469 641 F N 0.408 120.307 119.950 -0.086 0.000 2.451 641 F HA 0.402 4.972 4.527 0.071 0.000 0.367 641 F C 0.661 176.446 175.800 -0.026 0.000 1.100 641 F CA -0.890 57.072 58.000 -0.064 0.000 1.171 641 F CB 1.231 40.171 39.000 -0.100 0.000 1.405 641 F HN -0.016 nan 8.300 nan 0.000 0.482 642 A N 2.281 125.168 122.820 0.111 0.000 1.978 642 A HA -0.131 4.233 4.320 0.074 0.000 0.220 642 A C 2.044 179.693 177.584 0.109 0.000 1.170 642 A CA 1.290 53.377 52.037 0.083 0.000 0.636 642 A CB -0.263 18.766 19.000 0.050 0.000 0.810 642 A HN 0.662 nan 8.150 nan 0.000 0.448 643 R N -0.885 119.696 120.500 0.135 0.000 2.391 643 R HA 0.231 4.615 4.340 0.074 0.000 0.249 643 R C -0.338 176.041 176.300 0.130 0.000 0.957 643 R CA -0.563 55.612 56.100 0.125 0.000 1.093 643 R CB -0.350 30.024 30.300 0.123 0.000 1.156 643 R HN 0.383 nan 8.270 nan 0.000 0.526 644 L N 2.285 123.593 121.223 0.141 0.000 2.678 644 L HA -0.139 4.245 4.340 0.074 0.000 0.285 644 L C -0.136 176.816 176.870 0.137 0.000 1.233 644 L CA 1.193 56.096 54.840 0.104 0.000 0.920 644 L CB 0.304 42.430 42.059 0.112 0.000 1.176 644 L HN 0.125 nan 8.230 nan 0.000 0.495 645 Q N 5.458 125.325 119.800 0.111 0.000 2.257 645 Q HA 0.573 4.957 4.340 0.074 0.000 0.262 645 Q C -0.842 175.269 176.000 0.185 0.000 0.997 645 Q CA -0.380 55.506 55.803 0.139 0.000 0.873 645 Q CB 2.293 31.078 28.738 0.078 0.000 1.312 645 Q HN 0.614 nan 8.270 nan 0.000 0.450 646 F N -1.634 118.331 119.950 0.026 0.000 2.643 646 F HA 0.772 5.344 4.527 0.077 0.000 0.314 646 F C -1.315 174.506 175.800 0.035 0.000 1.096 646 F CA -1.167 56.801 58.000 -0.053 0.000 0.953 646 F CB 1.467 40.377 39.000 -0.150 0.000 1.345 646 F HN 0.532 nan 8.300 nan 0.000 0.468 647 C N 2.932 122.185 119.300 -0.077 0.000 2.752 647 C HA 0.732 5.236 4.460 0.074 0.000 0.360 647 C C -1.679 173.297 174.990 -0.023 0.000 1.081 647 C CA -0.739 58.268 59.018 -0.018 0.000 1.272 647 C CB 0.140 27.971 27.740 0.151 0.000 1.754 647 C HN 0.746 nan 8.230 nan 0.000 0.483 648 F N 4.701 124.823 119.950 0.288 0.000 2.420 648 F HA 0.705 5.273 4.527 0.069 0.000 0.342 648 F C 0.316 176.183 175.800 0.112 0.000 1.113 648 F CA -0.305 57.814 58.000 0.198 0.000 1.059 648 F CB 1.883 41.036 39.000 0.254 0.000 1.128 648 F HN 0.359 nan 8.300 nan 0.000 0.475 649 V N 2.769 122.812 119.914 0.216 0.000 2.709 649 V HA 0.300 4.464 4.120 0.074 0.000 0.308 649 V C -0.613 175.563 176.094 0.137 0.000 1.062 649 V CA -1.026 61.336 62.300 0.102 0.000 0.901 649 V CB 1.944 33.693 31.823 -0.124 0.000 1.003 649 V HN 0.732 nan 8.190 nan 0.000 0.425 650 D N 3.643 124.149 120.400 0.175 0.000 2.433 650 D HA 0.149 4.833 4.640 0.074 0.000 0.255 650 D C 1.208 177.587 176.300 0.132 0.000 1.226 650 D CA -0.655 53.456 54.000 0.185 0.000 1.015 650 D CB 0.621 41.573 40.800 0.254 0.000 1.091 650 D HN 0.570 nan 8.370 nan 0.000 0.527 651 R N -0.477 120.100 120.500 0.129 0.000 2.237 651 R HA -0.008 4.377 4.340 0.074 0.000 0.219 651 R C 0.131 176.486 176.300 0.090 0.000 1.080 651 R CA 0.628 56.784 56.100 0.095 0.000 0.995 651 R CB -0.534 29.821 30.300 0.091 0.000 0.875 651 R HN 0.250 nan 8.270 nan 0.000 0.462 652 N N 0.987 119.768 118.700 0.135 0.000 2.251 652 N HA -0.016 4.768 4.740 0.074 0.000 0.217 652 N C -0.493 174.975 175.510 -0.070 0.000 1.124 652 N CA 0.098 53.209 53.050 0.103 0.000 0.843 652 N CB 0.506 39.148 38.487 0.258 0.000 1.024 652 N HN 0.266 nan 8.380 nan 0.000 0.501 653 N N -0.105 118.574 118.700 -0.035 0.000 2.829 653 N HA -0.219 4.565 4.740 0.074 0.000 0.250 653 N C -1.438 173.941 175.510 -0.218 0.000 1.090 653 N CA 0.521 53.509 53.050 -0.103 0.000 0.781 653 N CB -1.873 36.540 38.487 -0.123 0.000 1.124 653 N HN 0.240 nan 8.380 nan 0.000 0.559 654 Y N -0.416 119.907 120.300 0.038 0.000 2.313 654 Y HA 0.435 5.029 4.550 0.072 0.000 0.332 654 Y C 0.845 176.765 175.900 0.034 0.000 1.071 654 Y CA -0.679 57.429 58.100 0.013 0.000 1.169 654 Y CB 1.047 39.517 38.460 0.018 0.000 1.192 654 Y HN -0.149 nan 8.280 nan 0.000 0.487 655 V N 5.763 125.753 119.914 0.128 0.000 2.521 655 V HA -0.027 4.137 4.120 0.074 0.000 0.286 655 V C 0.898 177.124 176.094 0.219 0.000 1.034 655 V CA 0.331 62.708 62.300 0.128 0.000 1.045 655 V CB 0.415 32.189 31.823 -0.082 0.000 0.974 655 V HN 0.842 nan 8.190 nan 0.000 0.480 656 L N 2.441 123.831 121.223 0.278 0.000 2.316 656 L HA 0.407 4.791 4.340 0.074 0.000 0.207 656 L C 0.514 177.553 176.870 0.282 0.000 1.070 656 L CA 0.634 55.627 54.840 0.254 0.000 0.820 656 L CB 0.222 42.430 42.059 0.249 0.000 0.992 656 L HN 0.676 nan 8.230 nan 0.000 0.466 657 D N -2.062 118.581 120.400 0.404 0.000 2.694 657 D HA 0.377 5.061 4.640 0.074 0.000 0.260 657 D C -1.682 174.811 176.300 0.321 0.000 1.250 657 D CA -0.334 53.866 54.000 0.333 0.000 0.763 657 D CB 1.553 42.580 40.800 0.378 0.000 1.311 657 D HN -0.014 nan 8.370 nan 0.000 0.420 658 Y N -0.757 119.472 120.300 -0.117 0.000 2.741 658 Y HA 0.682 5.276 4.550 0.073 0.000 0.339 658 Y C 0.037 175.501 175.900 -0.727 0.000 1.226 658 Y CA -0.307 57.370 58.100 -0.706 0.000 1.072 658 Y CB 0.649 39.038 38.460 -0.119 0.000 1.331 658 Y HN 0.920 nan 8.280 nan 0.000 0.453 659 G N 0.453 108.897 108.800 -0.593 0.000 2.250 659 G HA2 0.243 4.247 3.960 0.074 0.000 0.196 659 G HA3 0.243 4.247 3.960 0.074 0.000 0.196 659 G C -1.251 173.660 174.900 0.017 0.000 1.308 659 G CA -0.503 44.512 45.100 -0.141 0.000 1.207 659 G HN 1.437 nan 8.290 nan 0.000 0.505 660 S N -0.144 115.697 115.700 0.234 0.000 2.489 660 S HA 0.469 4.984 4.470 0.074 0.000 0.277 660 S C 1.688 176.551 174.600 0.438 0.000 1.230 660 S CA 0.367 58.746 58.200 0.298 0.000 1.053 660 S CB 1.264 64.594 63.200 0.216 0.000 0.955 660 S HN 1.382 nan 8.310 nan 0.000 0.488 661 V N 6.703 126.846 119.914 0.383 0.000 2.287 661 V HA -0.203 3.961 4.120 0.074 0.000 0.248 661 V C 2.344 178.509 176.094 0.118 0.000 1.053 661 V CA 2.074 64.485 62.300 0.185 0.000 1.027 661 V CB -0.814 31.058 31.823 0.082 0.000 0.646 661 V HN 0.885 nan 8.190 nan 0.000 0.447 662 L N -0.679 120.626 121.223 0.137 0.000 2.127 662 L HA -0.245 4.139 4.340 0.074 0.000 0.211 662 L C 2.514 179.483 176.870 0.165 0.000 1.089 662 L CA 2.080 56.989 54.840 0.115 0.000 0.757 662 L CB -0.789 41.331 42.059 0.102 0.000 0.899 662 L HN 0.543 nan 8.230 nan 0.000 0.434 663 H N 0.504 119.631 119.070 0.095 0.000 2.372 663 H HA -0.070 4.530 4.556 0.074 0.000 0.301 663 H C 1.781 177.166 175.328 0.095 0.000 1.065 663 H CA 1.129 57.230 56.048 0.088 0.000 1.364 663 H CB 0.482 30.298 29.762 0.090 0.000 1.406 663 H HN 0.252 nan 8.280 nan 0.000 0.521 664 K N 0.142 120.549 120.400 0.011 0.000 2.370 664 K HA 0.142 4.506 4.320 0.074 0.000 0.194 664 K C 0.087 176.657 176.600 -0.050 0.000 1.070 664 K CA -0.086 56.156 56.287 -0.075 0.000 0.998 664 K CB 1.338 33.929 32.500 0.152 0.000 0.911 664 K HN 0.152 nan 8.250 nan 0.000 0.533 665 I N 2.784 123.319 120.570 -0.057 0.000 2.224 665 I HA 0.024 4.238 4.170 0.074 0.000 0.293 665 I C 0.695 176.852 176.117 0.066 0.000 1.155 665 I CA 0.280 61.555 61.300 -0.041 0.000 1.297 665 I CB 0.018 37.950 38.000 -0.115 0.000 1.487 665 I HN 0.076 nan 8.210 nan 0.000 0.564 666 D N 3.238 123.665 120.400 0.045 0.000 2.162 666 D HA -0.044 4.640 4.640 0.074 0.000 0.205 666 D C 0.897 177.252 176.300 0.091 0.000 0.964 666 D CA 0.895 54.927 54.000 0.052 0.000 0.847 666 D CB 0.763 41.561 40.800 -0.004 0.000 0.988 666 D HN 0.520 nan 8.370 nan 0.000 0.480 667 S N -1.785 113.914 115.700 -0.002 0.000 2.672 667 S HA 0.196 4.710 4.470 0.074 0.000 0.271 667 S C 0.457 174.631 174.600 -0.711 0.000 1.171 667 S CA -0.602 57.442 58.200 -0.261 0.000 0.817 667 S CB 0.536 63.615 63.200 -0.201 0.000 1.150 667 S HN 0.012 nan 8.310 nan 0.000 0.478 668 L N 1.452 122.012 121.223 -1.105 0.000 2.079 668 L HA 0.002 4.386 4.340 0.074 0.000 0.210 668 L C 1.695 178.308 176.870 -0.429 0.000 1.081 668 L CA 2.309 56.609 54.840 -0.901 0.000 0.752 668 L CB -1.233 40.446 42.059 -0.634 0.000 0.896 668 L HN 0.786 nan 8.230 nan 0.000 0.433 669 D N -0.770 119.437 120.400 -0.321 0.000 2.190 669 D HA -0.174 4.510 4.640 0.074 0.000 0.200 669 D C 2.250 178.429 176.300 -0.201 0.000 0.992 669 D CA 1.480 55.349 54.000 -0.220 0.000 0.854 669 D CB -0.184 40.514 40.800 -0.170 0.000 0.936 669 D HN 0.377 nan 8.370 nan 0.000 0.462 670 S N 0.003 115.586 115.700 -0.194 0.000 2.420 670 S HA -0.113 4.402 4.470 0.074 0.000 0.237 670 S C 2.069 176.545 174.600 -0.207 0.000 1.023 670 S CA 0.670 58.777 58.200 -0.154 0.000 0.991 670 S CB 0.005 63.144 63.200 -0.101 0.000 0.792 670 S HN 0.342 nan 8.310 nan 0.000 0.488 671 I N 0.906 121.333 120.570 -0.238 0.000 2.927 671 I HA -0.034 4.180 4.170 0.074 0.000 0.268 671 I C 2.347 178.305 176.117 -0.265 0.000 1.153 671 I CA 0.704 61.810 61.300 -0.323 0.000 1.459 671 I CB -0.182 37.679 38.000 -0.232 0.000 1.149 671 I HN 0.284 nan 8.210 nan 0.000 0.443 672 S N 1.763 117.331 115.700 -0.220 0.000 2.428 672 S HA -0.137 4.377 4.470 0.074 0.000 0.230 672 S C 1.687 176.130 174.600 -0.262 0.000 1.014 672 S CA 1.165 59.239 58.200 -0.210 0.000 0.957 672 S CB -0.712 62.381 63.200 -0.179 0.000 0.784 672 S HN 0.539 nan 8.310 nan 0.000 0.499 673 N N 2.953 121.514 118.700 -0.231 0.000 2.550 673 N HA -0.033 4.751 4.740 0.074 0.000 0.186 673 N C 1.507 176.878 175.510 -0.233 0.000 1.110 673 N CA 1.027 53.950 53.050 -0.212 0.000 0.912 673 N CB -0.915 37.477 38.487 -0.158 0.000 0.968 673 N HN 0.670 nan 8.380 nan 0.000 0.448 674 L N -1.918 119.145 121.223 -0.267 0.000 2.376 674 L HA 0.228 4.612 4.340 0.074 0.000 0.219 674 L C 2.124 178.782 176.870 -0.353 0.000 1.133 674 L CA 1.063 55.772 54.840 -0.217 0.000 0.816 674 L CB -0.547 41.412 42.059 -0.167 0.000 0.933 674 L HN -0.027 nan 8.230 nan 0.000 0.449 675 K N 0.391 120.347 120.400 -0.739 0.000 2.211 675 K HA -0.089 4.275 4.320 0.074 0.000 0.204 675 K C 1.274 177.623 176.600 -0.419 0.000 1.047 675 K CA 1.517 57.210 56.287 -0.990 0.000 0.935 675 K CB -0.003 31.879 32.500 -1.030 0.000 0.728 675 K HN 0.491 nan 8.250 nan 0.000 0.452 676 S N 0.189 115.717 115.700 -0.286 0.000 2.554 676 S HA 0.090 4.605 4.470 0.074 0.000 0.226 676 S C -0.244 174.286 174.600 -0.118 0.000 0.980 676 S CA -0.400 57.696 58.200 -0.173 0.000 0.939 676 S CB 0.454 63.563 63.200 -0.151 0.000 0.832 676 S HN 0.129 nan 8.310 nan 0.000 0.486 677 K N 2.815 123.152 120.400 -0.105 0.000 2.312 677 K HA 0.323 4.687 4.320 0.074 0.000 0.287 677 K C -0.252 176.326 176.600 -0.036 0.000 1.062 677 K CA 0.115 56.371 56.287 -0.052 0.000 0.934 677 K CB 0.333 32.822 32.500 -0.019 0.000 1.027 677 K HN -0.068 nan 8.250 nan 0.000 0.478 678 S N 1.936 117.610 115.700 -0.043 0.000 2.632 678 S HA 0.554 5.068 4.470 0.074 0.000 0.271 678 S C -0.798 173.775 174.600 -0.045 0.000 1.260 678 S CA -0.626 57.535 58.200 -0.065 0.000 1.010 678 S CB 1.085 64.244 63.200 -0.069 0.000 0.965 678 S HN 0.659 nan 8.310 nan 0.000 0.534 679 S N 0.215 115.852 115.700 -0.105 0.000 2.578 679 S HA 0.341 4.855 4.470 0.074 0.000 0.285 679 S C -0.093 174.416 174.600 -0.153 0.000 1.126 679 S CA -0.303 57.867 58.200 -0.049 0.000 0.878 679 S CB 0.736 63.975 63.200 0.064 0.000 1.091 679 S HN 0.740 nan 8.310 nan 0.000 0.450 680 S N 1.696 117.390 115.700 -0.010 0.000 2.578 680 S HA 0.281 4.795 4.470 0.074 0.000 0.231 680 S C 0.157 174.887 174.600 0.216 0.000 0.994 680 S CA -0.246 57.990 58.200 0.060 0.000 0.956 680 S CB 0.134 63.350 63.200 0.026 0.000 0.870 680 S HN 0.646 nan 8.310 nan 0.000 0.494 681 T N 3.808 118.466 114.554 0.173 0.000 2.738 681 T HA 0.316 4.711 4.350 0.074 0.000 0.298 681 T C -0.345 174.282 174.700 -0.122 0.000 0.962 681 T CA -0.380 61.700 62.100 -0.032 0.000 0.972 681 T CB 0.889 69.656 68.868 -0.169 0.000 0.928 681 T HN 0.245 nan 8.240 nan 0.000 0.474 682 Q N 2.233 121.892 119.800 -0.235 0.000 2.332 682 Q HA 0.242 4.626 4.340 0.074 0.000 0.263 682 Q C -0.301 175.459 176.000 -0.400 0.000 0.979 682 Q CA -0.185 55.410 55.803 -0.346 0.000 0.885 682 Q CB 0.818 29.374 28.738 -0.304 0.000 1.218 682 Q HN 0.657 nan 8.270 nan 0.000 0.405 683 F N 2.038 121.753 119.950 -0.393 0.000 2.429 683 F HA 0.247 4.820 4.527 0.077 0.000 0.348 683 F C -0.006 175.712 175.800 -0.137 0.000 1.109 683 F CA 0.003 57.819 58.000 -0.306 0.000 1.232 683 F CB 0.778 39.696 39.000 -0.137 0.000 1.157 683 F HN 0.479 nan 8.300 nan 0.000 0.564 684 S N 4.549 119.569 115.700 -1.134 0.000 2.570 684 S HA 0.495 5.009 4.470 0.074 0.000 0.270 684 S C -2.666 171.291 174.600 -1.072 0.000 1.149 684 S CA -1.261 56.400 58.200 -0.898 0.000 0.837 684 S CB 1.954 64.943 63.200 -0.352 0.000 1.124 684 S HN 0.320 nan 8.310 nan 0.000 0.465 685 P HA -0.031 nan 4.420 nan 0.000 0.215 685 P C 1.556 178.729 177.300 -0.212 0.000 1.153 685 P CA 0.521 63.451 63.100 -0.283 0.000 0.853 685 P CB -0.030 31.455 31.700 -0.359 0.000 0.788 686 I N -1.541 118.876 120.570 -0.256 0.000 2.226 686 I HA -0.166 4.048 4.170 0.074 0.000 0.245 686 I C 2.112 178.115 176.117 -0.190 0.000 1.100 686 I CA 0.971 62.128 61.300 -0.239 0.000 1.374 686 I CB -1.029 36.864 38.000 -0.178 0.000 1.057 686 I HN -0.026 nan 8.210 nan 0.000 0.413 687 W N 0.521 121.631 121.300 -0.318 0.000 2.335 687 W HA -0.288 4.416 4.660 0.072 0.000 0.311 687 W C 2.282 178.655 176.519 -0.243 0.000 1.213 687 W CA 2.084 59.264 57.345 -0.275 0.000 1.274 687 W CB -0.585 28.689 29.460 -0.309 0.000 1.148 687 W HN 0.242 nan 8.180 nan 0.000 0.498 688 L N 1.812 122.949 121.223 -0.143 0.000 2.046 688 L HA -0.185 4.199 4.340 0.074 0.000 0.208 688 L C 2.666 179.416 176.870 -0.199 0.000 1.077 688 L CA 2.245 56.969 54.840 -0.194 0.000 0.747 688 L CB -1.184 41.089 42.059 0.357 0.000 0.896 688 L HN -0.059 nan 8.230 nan 0.000 0.432 689 K N -0.287 120.024 120.400 -0.147 0.000 2.032 689 K HA -0.198 4.166 4.320 0.074 0.000 0.209 689 K C 1.886 178.371 176.600 -0.193 0.000 1.048 689 K CA 1.712 57.879 56.287 -0.200 0.000 0.927 689 K CB -0.311 31.812 32.500 -0.628 0.000 0.712 689 K HN 0.426 nan 8.250 nan 0.000 0.441 690 N N 0.144 118.658 118.700 -0.309 0.000 2.223 690 N HA -0.092 4.692 4.740 0.074 0.000 0.185 690 N C 1.666 176.950 175.510 -0.376 0.000 1.016 690 N CA 1.464 54.336 53.050 -0.297 0.000 0.863 690 N CB -0.392 37.925 38.487 -0.284 0.000 0.983 690 N HN 0.255 nan 8.380 nan 0.000 0.429 691 T N 1.208 115.389 114.554 -0.623 0.000 2.809 691 T HA 0.136 4.530 4.350 0.074 0.000 0.260 691 T C 2.089 176.511 174.700 -0.464 0.000 1.039 691 T CA 0.447 62.133 62.100 -0.691 0.000 1.141 691 T CB -0.027 68.023 68.868 -1.362 0.000 0.869 691 T HN 0.096 nan 8.240 nan 0.000 0.437 692 L N -0.788 120.159 121.223 -0.460 0.000 2.179 692 L HA 0.079 4.463 4.340 0.074 0.000 0.208 692 L C 0.285 176.682 176.870 -0.789 0.000 1.096 692 L CA 1.063 55.563 54.840 -0.566 0.000 0.779 692 L CB -0.071 41.635 42.059 -0.589 0.000 0.922 692 L HN 0.310 nan 8.230 nan 0.000 0.443 693 Y N -1.124 119.105 120.300 -0.118 0.000 2.470 693 Y HA 0.262 4.855 4.550 0.073 0.000 0.352 693 Y C -1.683 174.141 175.900 -0.127 0.000 0.967 693 Y CA -2.167 55.874 58.100 -0.099 0.000 1.121 693 Y CB -0.013 38.391 38.460 -0.093 0.000 1.149 693 Y HN -0.072 nan 8.280 nan 0.000 0.641 694 P HA -0.200 nan 4.420 nan 0.000 0.219 694 P C 0.934 178.225 177.300 -0.016 0.000 1.146 694 P CA 1.450 64.518 63.100 -0.055 0.000 0.808 694 P CB 0.605 32.266 31.700 -0.066 0.000 0.779 695 E N -0.370 119.847 120.200 0.028 0.000 2.451 695 E HA 0.086 4.480 4.350 0.074 0.000 0.194 695 E C -0.432 176.193 176.600 0.042 0.000 1.027 695 E CA -0.430 56.006 56.400 0.059 0.000 0.914 695 E CB -0.326 29.437 29.700 0.105 0.000 1.054 695 E HN 0.010 nan 8.360 nan 0.000 0.461 696 N N -0.490 118.187 118.700 -0.039 0.000 5.617 696 N HA -0.214 4.570 4.740 0.074 0.000 0.380 696 N C -0.813 174.433 175.510 -0.440 0.000 1.335 696 N CA 0.876 53.801 53.050 -0.209 0.000 2.459 696 N CB -0.817 37.529 38.487 -0.234 0.000 0.592 696 N HN 0.104 nan 8.380 nan 0.000 0.666 697 I N 1.685 121.931 120.570 -0.541 0.000 2.396 697 I HA 0.145 4.360 4.170 0.074 0.000 0.292 697 I C 0.917 176.633 176.117 -0.667 0.000 0.999 697 I CA -0.242 60.687 61.300 -0.619 0.000 1.310 697 I CB 0.663 38.338 38.000 -0.542 0.000 1.404 697 I HN 0.405 nan 8.210 nan 0.000 0.496 698 H N 5.407 124.388 119.070 -0.149 0.000 2.575 698 H HA 0.271 4.871 4.556 0.074 0.000 0.256 698 H C -0.518 174.725 175.328 -0.142 0.000 1.162 698 H CA -0.108 55.869 56.048 -0.119 0.000 0.969 698 H CB 0.410 30.135 29.762 -0.062 0.000 1.796 698 H HN 0.696 nan 8.280 nan 0.000 0.607 699 E N -0.430 119.700 120.200 -0.118 0.000 2.454 699 E HA 0.238 4.632 4.350 0.074 0.000 0.279 699 E C -1.075 175.395 176.600 -0.216 0.000 1.029 699 E CA -0.941 55.373 56.400 -0.143 0.000 0.831 699 E CB 1.365 31.057 29.700 -0.013 0.000 1.405 699 E HN 0.071 nan 8.360 nan 0.000 0.463 700 H N 1.015 120.095 119.070 0.017 0.000 3.004 700 H HA 0.229 4.829 4.556 0.073 0.000 0.267 700 H C -0.707 174.618 175.328 -0.005 0.000 1.165 700 H CA -0.334 55.724 56.048 0.018 0.000 1.450 700 H CB 0.374 30.162 29.762 0.043 0.000 1.488 700 H HN 0.224 nan 8.280 nan 0.000 0.478 701 L N 3.305 124.555 121.223 0.045 0.000 2.272 701 L HA 0.391 4.775 4.340 0.074 0.000 0.289 701 L C 0.549 177.394 176.870 -0.041 0.000 1.032 701 L CA -0.366 54.457 54.840 -0.028 0.000 0.810 701 L CB 1.238 43.247 42.059 -0.082 0.000 1.205 701 L HN 0.586 nan 8.230 nan 0.000 0.422 702 G N 6.324 115.072 108.800 -0.088 0.000 2.353 702 G HA2 0.498 4.502 3.960 0.074 0.000 0.284 702 G HA3 0.498 4.502 3.960 0.074 0.000 0.284 702 G C -0.562 174.238 174.900 -0.166 0.000 1.172 702 G CA -0.481 44.560 45.100 -0.098 0.000 0.854 702 G HN 0.487 nan 8.290 nan 0.000 0.485 703 I N 2.581 123.044 120.570 -0.178 0.000 2.354 703 I HA 0.281 4.495 4.170 0.074 0.000 0.292 703 I C -0.337 175.659 176.117 -0.202 0.000 0.989 703 I CA -0.847 60.302 61.300 -0.252 0.000 1.188 703 I CB 1.504 39.283 38.000 -0.369 0.000 1.342 703 I HN 0.049 nan 8.210 nan 0.000 0.457 704 V N 5.758 125.571 119.914 -0.168 0.000 2.376 704 V HA 0.621 4.785 4.120 0.074 0.000 0.287 704 V C 0.248 176.270 176.094 -0.120 0.000 1.015 704 V CA -0.659 61.568 62.300 -0.122 0.000 0.834 704 V CB 1.536 33.325 31.823 -0.058 0.000 1.001 704 V HN 0.844 nan 8.190 nan 0.000 0.428 705 A N 5.326 128.048 122.820 -0.163 0.000 2.273 705 A HA 0.869 5.234 4.320 0.074 0.000 0.315 705 A C -0.728 176.810 177.584 -0.076 0.000 1.256 705 A CA -0.467 51.495 52.037 -0.125 0.000 0.851 705 A CB 1.140 20.004 19.000 -0.227 0.000 1.172 705 A HN 0.672 nan 8.150 nan 0.000 0.508 706 V N 1.690 121.599 119.914 -0.008 0.000 2.588 706 V HA 0.800 4.964 4.120 0.074 0.000 0.304 706 V C 0.072 176.196 176.094 0.049 0.000 1.042 706 V CA -0.451 61.839 62.300 -0.017 0.000 0.877 706 V CB 1.767 33.617 31.823 0.045 0.000 0.996 706 V HN 0.926 nan 8.190 nan 0.000 0.425 707 S N 2.518 118.170 115.700 -0.080 0.000 2.540 707 S HA 0.472 4.987 4.470 0.074 0.000 0.275 707 S C -0.004 174.518 174.600 -0.130 0.000 1.123 707 S CA -0.490 57.721 58.200 0.018 0.000 0.907 707 S CB 1.679 64.898 63.200 0.032 0.000 1.081 707 S HN 0.929 nan 8.310 nan 0.000 0.476 708 N N 1.637 120.357 118.700 0.035 0.000 2.187 708 N HA 0.121 4.905 4.740 0.074 0.000 0.212 708 N C 0.169 175.701 175.510 0.037 0.000 1.152 708 N CA -0.104 52.927 53.050 -0.031 0.000 0.872 708 N CB 0.158 38.702 38.487 0.094 0.000 1.025 708 N HN 0.498 nan 8.380 nan 0.000 0.514 709 S N 0.110 115.843 115.700 0.055 0.000 2.669 709 S HA 0.339 4.854 4.470 0.074 0.000 0.270 709 S C 0.239 174.864 174.600 0.042 0.000 1.225 709 S CA -0.795 57.438 58.200 0.055 0.000 0.991 709 S CB 0.587 63.823 63.200 0.061 0.000 0.987 709 S HN 0.094 nan 8.310 nan 0.000 0.552 710 N N 1.274 120.001 118.700 0.045 0.000 2.407 710 N HA 0.057 4.841 4.740 0.074 0.000 0.250 710 N C -0.011 175.522 175.510 0.038 0.000 1.236 710 N CA 0.247 53.323 53.050 0.044 0.000 0.879 710 N CB -0.044 38.468 38.487 0.042 0.000 1.088 710 N HN 0.592 nan 8.380 nan 0.000 0.450 711 M N 1.809 121.433 119.600 0.040 0.000 3.709 711 M HA 0.068 4.592 4.480 0.074 0.000 0.197 711 M C -0.191 176.073 176.300 -0.061 0.000 1.511 711 M CA 0.402 55.717 55.300 0.024 0.000 1.688 711 M CB -1.571 30.874 32.600 -0.259 0.000 1.109 711 M HN 0.261 nan 8.290 nan 0.000 0.561 712 E N 0.201 120.304 120.200 -0.162 0.000 2.134 712 E HA 0.445 4.839 4.350 0.074 0.000 0.278 712 E C 0.845 177.041 176.600 -0.673 0.000 0.959 712 E CA -0.342 55.875 56.400 -0.305 0.000 0.783 712 E CB 1.579 31.195 29.700 -0.140 0.000 1.095 712 E HN 0.508 nan 8.360 nan 0.000 0.399 713 A N 4.136 126.391 122.820 -0.942 0.000 1.948 713 A HA -0.247 4.117 4.320 0.074 0.000 0.220 713 A C 1.617 178.897 177.584 -0.507 0.000 1.177 713 A CA 1.588 52.904 52.037 -1.201 0.000 0.636 713 A CB -0.127 18.503 19.000 -0.617 0.000 0.815 713 A HN 0.504 nan 8.150 nan 0.000 0.449 714 K N -1.210 119.014 120.400 -0.294 0.000 2.426 714 K HA 0.087 4.452 4.320 0.074 0.000 0.193 714 K C 1.293 177.827 176.600 -0.110 0.000 1.028 714 K CA 0.640 56.837 56.287 -0.150 0.000 1.047 714 K CB 0.178 32.611 32.500 -0.111 0.000 0.821 714 K HN 0.429 nan 8.250 nan 0.000 0.513 715 K N -0.317 120.012 120.400 -0.118 0.000 2.436 715 K HA 0.080 4.444 4.320 0.074 0.000 0.198 715 K C 0.543 177.149 176.600 0.011 0.000 1.174 715 K CA -0.018 56.236 56.287 -0.054 0.000 0.951 715 K CB 1.055 33.529 32.500 -0.043 0.000 1.040 715 K HN -0.128 nan 8.250 nan 0.000 0.536 716 S N 1.829 117.552 115.700 0.038 0.000 2.523 716 S HA 0.135 4.650 4.470 0.074 0.000 0.275 716 S C 1.244 175.995 174.600 0.251 0.000 1.281 716 S CA -0.669 57.631 58.200 0.166 0.000 1.050 716 S CB 0.416 63.793 63.200 0.295 0.000 0.937 716 S HN 0.336 nan 8.310 nan 0.000 0.492 717 I N 3.579 124.267 120.570 0.197 0.000 2.700 717 I HA -0.056 4.158 4.170 0.074 0.000 0.261 717 I C 1.171 177.497 176.117 0.349 0.000 1.219 717 I CA 1.242 62.706 61.300 0.274 0.000 1.463 717 I CB -0.345 37.733 38.000 0.131 0.000 1.092 717 I HN 0.588 nan 8.210 nan 0.000 0.452 718 L N -0.347 121.017 121.223 0.235 0.000 2.478 718 L HA 0.047 4.431 4.340 0.074 0.000 0.223 718 L C 1.616 178.495 176.870 0.016 0.000 1.140 718 L CA 0.858 55.747 54.840 0.081 0.000 0.842 718 L CB -0.469 41.526 42.059 -0.107 0.000 0.953 718 L HN 0.220 nan 8.230 nan 0.000 0.452 719 F N -0.498 119.512 119.950 0.101 0.000 2.765 719 F HA 0.113 4.683 4.527 0.073 0.000 0.302 719 F C 1.399 177.269 175.800 0.116 0.000 1.111 719 F CA -0.188 57.861 58.000 0.082 0.000 1.359 719 F CB 0.122 39.141 39.000 0.032 0.000 1.097 719 F HN 0.079 nan 8.300 nan 0.000 0.577 720 Q N 0.758 120.751 119.800 0.322 0.000 2.256 720 Q HA 0.143 4.527 4.340 0.074 0.000 0.232 720 Q C -0.421 175.636 176.000 0.094 0.000 0.965 720 Q CA -0.795 55.098 55.803 0.149 0.000 0.908 720 Q CB 0.718 29.488 28.738 0.053 0.000 1.209 720 Q HN 0.078 nan 8.270 nan 0.000 0.489 721 D N 0.320 120.694 120.400 -0.043 0.000 2.359 721 D HA 0.040 4.724 4.640 0.074 0.000 0.230 721 D C -0.586 175.667 176.300 -0.078 0.000 1.118 721 D CA -0.326 53.686 54.000 0.019 0.000 0.844 721 D CB 0.413 41.226 40.800 0.022 0.000 1.059 721 D HN 0.482 nan 8.370 nan 0.000 0.493 722 Y N 1.737 122.127 120.300 0.150 0.000 2.462 722 Y HA 0.105 4.700 4.550 0.074 0.000 0.293 722 Y C 2.733 178.761 175.900 0.214 0.000 1.195 722 Y CA 0.510 58.763 58.100 0.256 0.000 1.276 722 Y CB -0.403 38.201 38.460 0.240 0.000 1.082 722 Y HN 0.594 nan 8.280 nan 0.000 0.514 723 R N 0.683 121.290 120.500 0.180 0.000 2.335 723 R HA -0.389 3.995 4.340 0.074 0.000 0.224 723 R C 2.168 178.487 176.300 0.032 0.000 1.071 723 R CA 2.787 58.933 56.100 0.076 0.000 0.786 723 R CB -2.746 27.558 30.300 0.007 0.000 0.969 723 R HN 0.752 nan 8.270 nan 0.000 0.375 724 C N -2.346 116.904 119.300 -0.083 0.000 2.449 724 C HA 0.328 4.833 4.460 0.074 0.000 0.283 724 C C 2.071 176.873 174.990 -0.314 0.000 1.453 724 C CA -0.046 58.826 59.018 -0.242 0.000 1.779 724 C CB -1.623 25.872 27.740 -0.408 0.000 1.779 724 C HN 0.552 nan 8.230 nan 0.000 0.546 725 F N 3.032 122.996 119.950 0.022 0.000 2.697 725 F HA 0.148 4.721 4.527 0.076 0.000 0.297 725 F C 1.504 177.307 175.800 0.005 0.000 1.203 725 F CA 0.218 58.223 58.000 0.008 0.000 1.421 725 F CB -0.627 38.410 39.000 0.061 0.000 1.033 725 F HN 0.286 nan 8.300 nan 0.000 0.512 726 T N -2.103 112.502 114.554 0.086 0.000 2.856 726 T HA 0.650 5.045 4.350 0.074 0.000 0.292 726 T C 0.242 174.963 174.700 0.035 0.000 0.980 726 T CA -0.222 61.921 62.100 0.071 0.000 1.091 726 T CB 1.617 70.514 68.868 0.049 0.000 0.936 726 T HN 0.245 nan 8.240 nan 0.000 0.503 727 S N 2.229 117.972 115.700 0.071 0.000 2.592 727 S HA 0.436 4.950 4.470 0.074 0.000 0.151 727 S C -0.790 173.869 174.600 0.098 0.000 1.280 727 S CA -0.794 57.423 58.200 0.027 0.000 1.187 727 S CB -0.069 63.095 63.200 -0.061 0.000 1.471 727 S HN 0.745 nan 8.310 nan 0.000 0.409 728 F N 3.307 123.246 119.950 -0.018 0.000 2.368 728 F HA 0.558 5.129 4.527 0.073 0.000 0.362 728 F C 0.976 176.775 175.800 -0.002 0.000 1.137 728 F CA 0.432 58.434 58.000 0.002 0.000 1.161 728 F CB 0.202 39.211 39.000 0.014 0.000 1.265 728 F HN 0.989 nan 8.300 nan 0.000 0.530 735 E N 1.501 121.677 120.200 -0.040 0.000 2.373 735 E HA 0.451 4.845 4.350 0.074 0.000 0.251 735 E C -1.496 175.028 176.600 -0.128 0.000 0.923 735 E CA -0.436 55.905 56.400 -0.098 0.000 0.798 735 E CB 0.948 30.613 29.700 -0.057 0.000 1.303 735 E HN 0.574 nan 8.360 nan 0.000 0.412 736 L N 4.018 125.147 121.223 -0.156 0.000 2.307 736 L HA 0.599 4.983 4.340 0.074 0.000 0.284 736 L C -1.354 175.410 176.870 -0.178 0.000 1.023 736 L CA -0.564 54.200 54.840 -0.127 0.000 0.810 736 L CB 0.868 42.882 42.059 -0.074 0.000 1.231 736 L HN 0.382 nan 8.230 nan 0.000 0.423 737 K N 7.177 127.487 120.400 -0.151 0.000 2.450 737 K HA 0.584 4.948 4.320 0.074 0.000 0.257 737 K C -1.339 175.192 176.600 -0.114 0.000 0.953 737 K CA -0.365 55.827 56.287 -0.159 0.000 0.844 737 K CB 2.113 34.516 32.500 -0.163 0.000 1.103 737 K HN 0.564 nan 8.250 nan 0.000 0.429 738 I N 2.718 123.220 120.570 -0.113 0.000 2.466 738 I HA 0.253 4.467 4.170 0.074 0.000 0.289 738 I C -0.646 175.378 176.117 -0.156 0.000 1.026 738 I CA -1.095 60.138 61.300 -0.112 0.000 1.078 738 I CB 1.886 39.828 38.000 -0.098 0.000 1.249 738 I HN 0.299 nan 8.210 nan 0.000 0.429 739 K N 6.132 126.440 120.400 -0.153 0.000 2.263 739 K HA 0.436 4.801 4.320 0.074 0.000 0.272 739 K C -1.204 175.236 176.600 -0.267 0.000 1.033 739 K CA -0.375 55.802 56.287 -0.184 0.000 0.884 739 K CB 1.147 33.574 32.500 -0.122 0.000 1.107 739 K HN 0.372 nan 8.250 nan 0.000 0.460 740 V N 4.071 123.738 119.914 -0.412 0.000 2.432 740 V HA 0.629 4.793 4.120 0.074 0.000 0.271 740 V C 0.405 176.268 176.094 -0.385 0.000 1.046 740 V CA 0.390 62.367 62.300 -0.539 0.000 0.945 740 V CB 0.325 31.527 31.823 -1.034 0.000 0.992 740 V HN 0.931 nan 8.190 nan 0.000 0.471 741 G N 4.593 113.152 108.800 -0.402 0.000 3.445 741 G HA2 -0.142 3.862 3.960 0.074 0.000 0.686 741 G HA3 -0.142 3.862 3.960 0.074 0.000 0.686 741 G C -0.903 173.879 174.900 -0.197 0.000 1.113 741 G CA -1.020 43.908 45.100 -0.286 0.000 0.974 741 G HN 0.499 nan 8.290 nan 0.000 0.492 742 Y N 1.009 121.282 120.300 -0.045 0.000 2.480 742 Y HA 0.477 5.074 4.550 0.078 0.000 0.338 742 Y C 1.549 177.452 175.900 0.006 0.000 1.220 742 Y CA -0.187 57.897 58.100 -0.028 0.000 1.430 742 Y CB 0.588 39.027 38.460 -0.035 0.000 1.311 742 Y HN 0.556 nan 8.280 nan 0.000 0.575 743 L N 3.173 124.526 121.223 0.217 0.000 2.325 743 L HA 0.377 4.761 4.340 0.074 0.000 0.278 743 L C 0.350 177.289 176.870 0.116 0.000 1.023 743 L CA -0.912 54.030 54.840 0.171 0.000 0.811 743 L CB 1.203 43.403 42.059 0.234 0.000 1.249 743 L HN 0.647 nan 8.230 nan 0.000 0.431 744 N N 1.044 119.797 118.700 0.088 0.000 2.321 744 N HA 0.169 4.954 4.740 0.074 0.000 0.242 744 N C -0.845 174.666 175.510 0.001 0.000 1.141 744 N CA -0.146 52.925 53.050 0.035 0.000 0.864 744 N CB 0.597 39.101 38.487 0.027 0.000 1.100 744 N HN 0.236 nan 8.380 nan 0.000 0.510 745 V N 0.141 120.050 119.914 -0.008 0.000 2.638 745 V HA 0.252 4.416 4.120 0.074 0.000 0.306 745 V C -0.962 174.933 176.094 -0.331 0.000 1.052 745 V CA -0.998 61.196 62.300 -0.177 0.000 0.885 745 V CB 2.070 33.762 31.823 -0.219 0.000 0.999 745 V HN 0.076 nan 8.190 nan 0.000 0.424 746 D N 2.981 123.171 120.400 -0.351 0.000 2.295 746 D HA 0.316 5.001 4.640 0.074 0.000 0.248 746 D C -1.281 174.773 176.300 -0.410 0.000 1.154 746 D CA 0.183 54.028 54.000 -0.258 0.000 0.857 746 D CB 0.494 41.213 40.800 -0.135 0.000 1.117 746 D HN 0.392 nan 8.370 nan 0.000 0.468 747 Y N 2.555 122.864 120.300 0.014 0.000 2.328 747 Y HA 0.609 5.203 4.550 0.073 0.000 0.333 747 Y C 1.048 176.935 175.900 -0.022 0.000 0.958 747 Y CA -0.188 57.917 58.100 0.009 0.000 1.167 747 Y CB 1.437 39.878 38.460 -0.032 0.000 1.151 747 Y HN 0.585 nan 8.280 nan 0.000 0.470 751 I N 2.229 122.788 120.570 -0.019 0.000 2.418 751 I HA 0.234 4.448 4.170 0.074 0.000 0.287 751 I C 0.470 176.568 176.117 -0.032 0.000 1.008 751 I CA -1.011 60.234 61.300 -0.092 0.000 1.104 751 I CB 1.434 39.268 38.000 -0.277 0.000 1.264 751 I HN 0.328 nan 8.210 nan 0.000 0.438 752 D N 5.470 125.862 120.400 -0.014 0.000 1.852 752 D HA -0.181 4.503 4.640 0.074 0.000 0.277 752 D C 0.464 176.756 176.300 -0.013 0.000 1.056 752 D CA 1.162 55.161 54.000 -0.002 0.000 0.962 752 D CB -0.121 40.684 40.800 0.007 0.000 1.390 752 D HN 0.500 nan 8.370 nan 0.000 0.518 753 E N -0.187 120.002 120.200 -0.017 0.000 2.261 753 E HA 0.245 4.639 4.350 0.074 0.000 0.308 753 E C -0.557 176.021 176.600 -0.035 0.000 1.400 753 E CA -0.492 55.896 56.400 -0.020 0.000 1.542 753 E CB -0.132 29.558 29.700 -0.017 0.000 1.369 753 E HN 0.193 nan 8.360 nan 0.000 0.493 754 L N 1.369 122.566 121.223 -0.043 0.000 2.485 754 L HA 0.082 4.466 4.340 0.074 0.000 0.275 754 L C -0.661 176.191 176.870 -0.031 0.000 1.207 754 L CA 0.225 55.030 54.840 -0.059 0.000 0.855 754 L CB 0.770 42.785 42.059 -0.073 0.000 1.114 754 L HN -0.017 nan 8.230 nan 0.000 0.485 755 V N 4.918 124.810 119.914 -0.037 0.000 2.540 755 V HA 0.462 4.626 4.120 0.074 0.000 0.302 755 V C -0.322 175.767 176.094 -0.009 0.000 1.035 755 V CA -0.742 61.552 62.300 -0.010 0.000 0.873 755 V CB 1.737 33.555 31.823 -0.008 0.000 0.992 755 V HN 0.820 nan 8.190 nan 0.000 0.428 756 E N 2.422 122.645 120.200 0.040 0.000 2.191 756 E HA 0.813 5.207 4.350 0.074 0.000 0.274 756 E C -0.513 176.117 176.600 0.050 0.000 0.948 756 E CA -0.517 55.915 56.400 0.054 0.000 0.802 756 E CB 2.290 32.105 29.700 0.192 0.000 1.137 756 E HN 0.855 nan 8.360 nan 0.000 0.397 757 A N 0.963 123.683 122.820 -0.166 0.000 2.556 757 A HA 0.403 4.767 4.320 0.074 0.000 0.294 757 A C 0.562 177.746 177.584 -0.667 0.000 1.091 757 A CA -0.491 51.394 52.037 -0.253 0.000 0.704 757 A CB 1.408 20.375 19.000 -0.054 0.000 1.300 757 A HN 0.645 nan 8.150 nan 0.000 0.406 758 S N 0.135 115.454 115.700 -0.634 0.000 2.395 758 S HA 0.183 4.697 4.470 0.074 0.000 0.225 758 S C 0.848 175.237 174.600 -0.352 0.000 1.027 758 S CA 1.201 59.004 58.200 -0.662 0.000 0.965 758 S CB -0.490 62.511 63.200 -0.332 0.000 0.812 758 S HN 2.176 nan 8.310 nan 0.000 0.482 759 S N -1.842 113.743 115.700 -0.191 0.000 2.596 759 S HA 0.496 5.010 4.470 0.074 0.000 0.270 759 S C -0.285 174.290 174.600 -0.042 0.000 1.155 759 S CA -0.976 57.173 58.200 -0.085 0.000 0.827 759 S CB -0.209 63.025 63.200 0.055 0.000 1.130 759 S HN 0.312 nan 8.310 nan 0.000 0.467 760 W N 1.257 122.581 121.300 0.040 0.000 2.342 760 W HA -0.052 4.636 4.660 0.047 0.000 0.297 760 W C 2.629 179.202 176.519 0.090 0.000 1.213 760 W CA 1.808 59.186 57.345 0.055 0.000 1.251 760 W CB -0.804 28.679 29.460 0.039 0.000 1.136 760 W HN 0.773 nan 8.180 nan 0.000 0.526 761 T N 0.248 114.995 114.554 0.321 0.000 2.708 761 T HA -0.261 4.133 4.350 0.074 0.000 0.266 761 T C 1.442 176.272 174.700 0.217 0.000 1.037 761 T CA 1.569 63.822 62.100 0.255 0.000 1.146 761 T CB -0.709 68.287 68.868 0.213 0.000 0.865 761 T HN 0.116 nan 8.240 nan 0.000 0.435 762 F N 1.704 121.698 119.950 0.074 0.000 2.102 762 F HA -0.115 4.445 4.527 0.056 0.000 0.298 762 F C 2.235 178.062 175.800 0.046 0.000 1.105 762 F CA 0.867 58.888 58.000 0.035 0.000 1.239 762 F CB -0.559 38.438 39.000 -0.004 0.000 0.991 762 F HN -0.104 nan 8.300 nan 0.000 0.474 763 V N 0.905 120.894 119.914 0.124 0.000 2.287 763 V HA -0.322 3.842 4.120 0.074 0.000 0.248 763 V C 2.440 178.547 176.094 0.022 0.000 1.053 763 V CA 2.198 64.519 62.300 0.034 0.000 1.027 763 V CB -0.745 31.108 31.823 0.050 0.000 0.646 763 V HN 0.387 nan 8.190 nan 0.000 0.447 764 L N -0.722 120.582 121.223 0.135 0.000 2.131 764 L HA -0.098 4.286 4.340 0.074 0.000 0.206 764 L C 2.554 179.560 176.870 0.227 0.000 1.087 764 L CA 1.281 56.242 54.840 0.202 0.000 0.767 764 L CB -0.566 41.654 42.059 0.267 0.000 0.917 764 L HN 0.366 nan 8.230 nan 0.000 0.441 765 E N -0.278 120.025 120.200 0.171 0.000 2.077 765 E HA -0.176 4.218 4.350 0.074 0.000 0.193 765 E C 2.094 178.700 176.600 0.010 0.000 0.989 765 E CA 1.737 58.211 56.400 0.123 0.000 0.800 765 E CB -0.063 29.610 29.700 -0.044 0.000 0.746 765 E HN 0.426 nan 8.360 nan 0.000 0.452 766 T N 1.709 116.143 114.554 -0.201 0.000 2.746 766 T HA -0.151 4.243 4.350 0.074 0.000 0.267 766 T C 1.852 176.531 174.700 -0.036 0.000 1.039 766 T CA 0.835 62.790 62.100 -0.243 0.000 1.142 766 T CB -0.224 68.339 68.868 -0.508 0.000 0.866 766 T HN 0.040 nan 8.240 nan 0.000 0.444 767 L N 0.836 122.084 121.223 0.043 0.000 1.994 767 L HA -0.055 4.329 4.340 0.074 0.000 0.208 767 L C 2.513 179.559 176.870 0.294 0.000 1.071 767 L CA 1.694 56.634 54.840 0.166 0.000 0.745 767 L CB -0.971 41.200 42.059 0.187 0.000 0.892 767 L HN 0.295 nan 8.230 nan 0.000 0.431 768 C N -1.325 118.139 119.300 0.273 0.000 2.453 768 C HA -0.149 4.355 4.460 0.074 0.000 0.277 768 C C 2.543 177.614 174.990 0.135 0.000 1.262 768 C CA 0.527 59.694 59.018 0.248 0.000 1.718 768 C CB -1.163 26.709 27.740 0.218 0.000 2.031 768 C HN 0.606 nan 8.230 nan 0.000 0.480 769 Y N 1.254 121.540 120.300 -0.024 0.000 2.293 769 Y HA -0.140 4.456 4.550 0.078 0.000 0.291 769 Y C 2.793 178.655 175.900 -0.062 0.000 1.137 769 Y CA 1.561 59.617 58.100 -0.072 0.000 1.202 769 Y CB -0.650 37.735 38.460 -0.125 0.000 0.990 769 Y HN 0.249 nan 8.280 nan 0.000 0.537 770 S N -0.596 115.126 115.700 0.038 0.000 2.419 770 S HA -0.155 4.360 4.470 0.074 0.000 0.233 770 S C 1.267 175.708 174.600 -0.265 0.000 1.016 770 S CA 1.075 59.186 58.200 -0.149 0.000 0.974 770 S CB -0.487 62.553 63.200 -0.267 0.000 0.786 770 S HN 0.367 nan 8.310 nan 0.000 0.492 771 F N 0.862 120.818 119.950 0.011 0.000 2.732 771 F HA 0.312 4.881 4.527 0.070 0.000 0.303 771 F C 1.729 177.486 175.800 -0.073 0.000 1.110 771 F CA 0.073 58.067 58.000 -0.009 0.000 1.355 771 F CB -0.244 38.778 39.000 0.037 0.000 1.081 771 F HN 0.261 nan 8.300 nan 0.000 0.565 772 G N 1.047 109.855 108.800 0.013 0.000 2.160 772 G HA2 -0.280 3.724 3.960 0.074 0.000 0.244 772 G HA3 -0.280 3.724 3.960 0.074 0.000 0.244 772 G C -0.024 174.780 174.900 -0.159 0.000 1.022 772 G CA -0.032 45.023 45.100 -0.075 0.000 0.741 772 G HN 0.298 nan 8.290 nan 0.000 0.508 773 L N 0.106 121.194 121.223 -0.225 0.000 2.358 773 L HA 0.878 5.262 4.340 0.074 0.000 0.268 773 L C 0.810 177.280 176.870 -0.668 0.000 1.032 773 L CA -0.256 54.414 54.840 -0.284 0.000 0.805 773 L CB 1.978 43.967 42.059 -0.116 0.000 1.253 773 L HN 0.502 nan 8.230 nan 0.000 0.452 774 S N -0.907 114.488 115.700 -0.508 0.000 2.776 774 S HA 0.538 5.052 4.470 0.074 0.000 0.292 774 S C -0.343 174.108 174.600 -0.249 0.000 1.187 774 S CA -0.714 57.081 58.200 -0.676 0.000 0.834 774 S CB 0.923 63.841 63.200 -0.469 0.000 1.199 774 S HN 0.428 nan 8.310 nan 0.000 0.514 775 F N 0.981 120.942 119.950 0.018 0.000 2.641 775 F HA 0.224 4.784 4.527 0.056 0.000 0.302 775 F C 1.484 177.307 175.800 0.038 0.000 1.098 775 F CA -0.569 57.449 58.000 0.031 0.000 1.318 775 F CB 0.264 39.305 39.000 0.069 0.000 1.035 775 F HN 0.675 nan 8.300 nan 0.000 0.551 776 D N 0.861 121.352 120.400 0.151 0.000 2.371 776 D HA -0.068 4.616 4.640 0.074 0.000 0.221 776 D C 1.134 177.508 176.300 0.124 0.000 0.986 776 D CA 1.176 55.251 54.000 0.125 0.000 0.899 776 D CB -0.608 40.241 40.800 0.081 0.000 0.902 776 D HN 0.373 nan 8.370 nan 0.000 0.530 777 E N -0.822 119.447 120.200 0.115 0.000 2.586 777 E HA -0.298 4.096 4.350 0.074 0.000 0.259 777 E C -0.115 176.542 176.600 0.094 0.000 1.107 777 E CA 1.343 57.794 56.400 0.085 0.000 0.754 777 E CB -3.194 26.552 29.700 0.077 0.000 1.335 777 E HN 0.908 nan 8.360 nan 0.000 0.411 778 H N -0.591 118.486 119.070 0.010 0.000 2.473 778 H HA 0.567 5.166 4.556 0.073 0.000 0.327 778 H C 0.249 175.572 175.328 -0.008 0.000 1.105 778 H CA 0.959 57.008 56.048 0.001 0.000 1.280 778 H CB 1.486 31.247 29.762 -0.002 0.000 1.450 778 H HN 0.594 nan 8.280 nan 0.000 0.492 779 D N 2.845 122.838 120.400 -0.678 0.000 2.380 779 D HA 0.554 5.238 4.640 0.074 0.000 0.230 779 D C -0.041 175.991 176.300 -0.447 0.000 1.154 779 D CA 0.398 54.144 54.000 -0.424 0.000 0.859 779 D CB 0.107 40.735 40.800 -0.288 0.000 1.045 779 D HN 0.969 nan 8.370 nan 0.000 0.495 780 D N 0.000 120.293 120.400 -0.178 0.000 6.856 780 D HA 0.000 4.684 4.640 0.074 0.000 0.175 780 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 780 D CB 0.000 40.842 40.800 0.071 0.000 0.688 780 D HN 0.000 nan 8.370 nan 0.000 0.683