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 1ues_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 NPLLTFDVWE 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 0.000 176.261 176.300 -0.066 0.000 1.140 601 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 601 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 602 T N 1.722 116.181 114.554 -0.159 0.000 3.133 602 T HA 0.424 4.774 4.350 -0.000 0.000 0.368 602 T C -0.777 173.826 174.700 -0.162 0.000 1.190 602 T CA -0.474 61.570 62.100 -0.094 0.000 1.282 602 T CB 0.038 68.872 68.868 -0.056 0.000 1.042 602 T HN 0.308 nan 8.240 nan 0.000 0.536 603 H N 2.585 121.663 119.070 0.013 0.000 2.652 603 H HA 0.283 4.839 4.556 -0.000 0.000 0.349 603 H C 0.585 175.919 175.328 0.010 0.000 1.099 603 H CA -0.002 56.054 56.048 0.013 0.000 1.417 603 H CB 1.345 31.114 29.762 0.013 0.000 1.457 603 H HN 0.670 nan 8.280 nan 0.000 0.568 604 E N 2.023 122.285 120.200 0.104 0.000 2.249 604 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 604 E C -0.813 175.825 176.600 0.063 0.000 0.950 604 E CA -1.153 55.283 56.400 0.060 0.000 0.827 604 E CB 1.727 31.448 29.700 0.035 0.000 1.220 604 E HN 0.202 nan 8.360 nan 0.000 0.411 605 L N 2.745 123.987 121.223 0.031 0.000 2.315 605 L HA 0.288 4.628 4.340 -0.000 0.000 0.283 605 L C -0.169 176.742 176.870 0.068 0.000 1.089 605 L CA -0.164 54.682 54.840 0.010 0.000 0.833 605 L CB 0.461 42.485 42.059 -0.059 0.000 1.170 605 L HN 0.663 nan 8.230 nan 0.000 0.442 606 I N 3.651 124.295 120.570 0.123 0.000 2.872 606 I HA -0.030 4.140 4.170 -0.000 0.000 0.291 606 I C 0.506 176.727 176.117 0.174 0.000 1.216 606 I CA 0.380 61.770 61.300 0.149 0.000 1.424 606 I CB 0.961 39.073 38.000 0.186 0.000 1.351 606 I HN 0.776 nan 8.210 nan 0.000 0.592 607 S N 6.834 122.566 115.700 0.052 0.000 2.537 607 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 607 S C -0.277 174.218 174.600 -0.175 0.000 1.272 607 S CA -0.792 57.383 58.200 -0.042 0.000 1.050 607 S CB 0.585 63.755 63.200 -0.049 0.000 0.961 607 S HN 0.459 nan 8.310 nan 0.000 0.496 608 L N 6.470 127.456 121.223 -0.396 0.000 2.367 608 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 608 L C -1.170 175.379 176.870 -0.536 0.000 1.129 608 L CA -1.429 53.032 54.840 -0.632 0.000 0.839 608 L CB 0.763 42.275 42.059 -0.912 0.000 1.133 608 L HN 0.625 nan 8.230 nan 0.000 0.453 609 P HA 0.035 nan 4.420 nan 0.000 0.255 609 P C -1.136 176.062 177.300 -0.169 0.000 1.301 609 P CA 0.477 63.420 63.100 -0.261 0.000 0.817 609 P CB -0.083 31.570 31.700 -0.077 0.000 1.259 610 Y N -3.190 117.090 120.300 -0.033 0.000 2.670 610 Y HA 0.734 5.283 4.550 -0.000 0.000 0.334 610 Y C -0.467 175.404 175.900 -0.048 0.000 1.185 610 Y CA -2.554 55.531 58.100 -0.025 0.000 1.053 610 Y CB 0.081 38.539 38.460 -0.002 0.000 1.298 610 Y HN -0.097 nan 8.280 nan 0.000 0.459 611 A N 0.797 123.736 122.820 0.198 0.000 2.366 611 A HA 0.458 4.778 4.320 -0.000 0.000 0.249 611 A C 1.217 178.897 177.584 0.160 0.000 1.084 611 A CA -0.027 52.070 52.037 0.100 0.000 0.794 611 A CB 0.091 19.131 19.000 0.068 0.000 1.034 611 A HN 1.492 nan 8.150 nan 0.000 0.491 612 V N -1.145 118.808 119.914 0.064 0.000 2.720 612 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 612 V C 0.921 177.063 176.094 0.080 0.000 1.082 612 V CA 2.235 64.575 62.300 0.067 0.000 1.101 612 V CB -1.208 30.620 31.823 0.008 0.000 0.693 612 V HN 0.836 nan 8.190 nan 0.000 0.479 613 D N 0.568 121.003 120.400 0.059 0.000 2.369 613 D HA 0.335 4.975 4.640 -0.000 0.000 0.211 613 D C 1.732 178.042 176.300 0.017 0.000 1.077 613 D CA 0.682 54.703 54.000 0.036 0.000 0.842 613 D CB 0.175 40.988 40.800 0.022 0.000 0.947 613 D HN 0.468 nan 8.370 nan 0.000 0.509 614 A N 0.692 123.529 122.820 0.029 0.000 2.019 614 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 614 A C 1.898 179.404 177.584 -0.131 0.000 1.164 614 A CA 0.785 52.802 52.037 -0.034 0.000 0.644 614 A CB -0.553 18.444 19.000 -0.004 0.000 0.805 614 A HN 0.350 nan 8.150 nan 0.000 0.449 615 L N -0.950 120.183 121.223 -0.150 0.000 2.607 615 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 615 L C 1.209 178.017 176.870 -0.103 0.000 1.123 615 L CA -0.139 54.584 54.840 -0.195 0.000 0.890 615 L CB -0.489 41.413 42.059 -0.261 0.000 1.103 615 L HN 0.333 nan 8.230 nan 0.000 0.468 616 A N 1.678 124.470 122.820 -0.046 0.000 2.425 616 A HA 0.280 4.600 4.320 -0.000 0.000 0.242 616 A C -1.037 176.530 177.584 -0.029 0.000 1.077 616 A CA -0.648 51.379 52.037 -0.018 0.000 0.781 616 A CB -0.216 18.784 19.000 -0.001 0.000 1.020 616 A HN 0.097 nan 8.150 nan 0.000 0.494 617 P HA 0.058 nan 4.420 nan 0.000 0.251 617 P C 1.116 178.427 177.300 0.019 0.000 1.223 617 P CA 0.306 63.400 63.100 -0.010 0.000 0.796 617 P CB 0.128 31.810 31.700 -0.030 0.000 1.068 618 V N 0.766 120.693 119.914 0.022 0.000 2.295 618 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 618 V C 1.595 177.797 176.094 0.180 0.000 1.049 618 V CA 1.423 63.783 62.300 0.100 0.000 1.024 618 V CB -0.531 31.260 31.823 -0.054 0.000 0.648 618 V HN 0.076 nan 8.190 nan 0.000 0.447 619 I N 0.978 121.587 120.570 0.064 0.000 2.466 619 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 619 I C 0.359 176.542 176.117 0.111 0.000 1.033 619 I CA -0.259 61.125 61.300 0.139 0.000 1.123 619 I CB 1.548 39.605 38.000 0.096 0.000 1.237 619 I HN 0.227 nan 8.210 nan 0.000 0.460 620 S N 4.885 120.665 115.700 0.134 0.000 2.596 620 S HA 0.112 4.582 4.470 -0.000 0.000 0.260 620 S C 1.215 175.884 174.600 0.115 0.000 1.336 620 S CA -0.314 57.945 58.200 0.099 0.000 0.993 620 S CB 1.519 64.774 63.200 0.093 0.000 0.923 620 S HN 0.774 nan 8.310 nan 0.000 0.567 621 K N 0.560 121.008 120.400 0.080 0.000 2.057 621 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 621 K C 2.155 178.804 176.600 0.081 0.000 1.049 621 K CA 1.766 58.094 56.287 0.068 0.000 0.931 621 K CB -0.368 32.154 32.500 0.037 0.000 0.714 621 K HN 0.834 nan 8.250 nan 0.000 0.440 622 E N -0.451 119.809 120.200 0.101 0.000 2.077 622 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 622 E C 1.528 178.290 176.600 0.270 0.000 0.989 622 E CA 1.682 58.167 56.400 0.141 0.000 0.800 622 E CB 0.070 29.883 29.700 0.188 0.000 0.746 622 E HN 0.334 nan 8.360 nan 0.000 0.452 623 T N 0.172 114.896 114.554 0.284 0.000 2.857 623 T HA -0.075 4.274 4.350 -0.000 0.000 0.266 623 T C 1.898 176.844 174.700 0.410 0.000 1.048 623 T CA 0.969 63.292 62.100 0.373 0.000 1.139 623 T CB -0.024 69.034 68.868 0.316 0.000 0.874 623 T HN 0.015 nan 8.240 nan 0.000 0.455 624 V N 1.658 121.758 119.914 0.309 0.000 2.332 624 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 624 V C 2.457 178.673 176.094 0.203 0.000 1.055 624 V CA 1.720 64.191 62.300 0.285 0.000 1.038 624 V CB -0.595 31.331 31.823 0.172 0.000 0.651 624 V HN 0.549 nan 8.190 nan 0.000 0.450 625 E N -0.563 119.696 120.200 0.098 0.000 2.058 625 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 625 E C 2.087 178.666 176.600 -0.036 0.000 0.997 625 E CA 1.750 58.125 56.400 -0.042 0.000 0.801 625 E CB -0.220 29.354 29.700 -0.210 0.000 0.746 625 E HN 0.594 nan 8.360 nan 0.000 0.450 626 F N -0.315 119.726 119.950 0.151 0.000 2.187 626 F HA -0.063 4.464 4.527 -0.000 0.000 0.295 626 F C 2.307 178.274 175.800 0.279 0.000 1.091 626 F CA 1.303 59.392 58.000 0.148 0.000 1.308 626 F CB -0.575 38.514 39.000 0.150 0.000 1.030 626 F HN 0.131 nan 8.300 nan 0.000 0.487 627 H N -1.770 117.574 119.070 0.457 0.000 2.299 627 H HA -0.204 4.352 4.556 -0.000 0.000 0.302 627 H C 2.509 178.086 175.328 0.415 0.000 1.078 627 H CA 1.742 58.069 56.048 0.466 0.000 1.323 627 H CB -0.105 30.030 29.762 0.623 0.000 1.381 627 H HN 0.187 nan 8.280 nan 0.000 0.498 628 H N -0.369 118.835 119.070 0.224 0.000 2.384 628 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 628 H C 2.250 177.536 175.328 -0.069 0.000 1.057 628 H CA 1.272 57.211 56.048 -0.182 0.000 1.370 628 H CB -0.217 29.077 29.762 -0.781 0.000 1.417 628 H HN 0.489 nan 8.280 nan 0.000 0.527 629 G N 0.778 109.570 108.800 -0.013 0.000 2.422 629 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.218 629 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.218 629 G C 1.674 176.506 174.900 -0.114 0.000 1.140 629 G CA 0.333 45.388 45.100 -0.076 0.000 0.775 629 G HN 0.267 nan 8.290 nan 0.000 0.545 630 K N -0.696 119.665 120.400 -0.065 0.000 2.309 630 K HA 0.185 4.505 4.320 -0.000 0.000 0.210 630 K C 2.060 178.505 176.600 -0.259 0.000 1.114 630 K CA 0.157 56.359 56.287 -0.142 0.000 0.912 630 K CB -0.685 31.756 32.500 -0.097 0.000 1.198 630 K HN 0.223 nan 8.250 nan 0.000 0.471 631 H N 1.312 120.254 119.070 -0.213 0.000 2.290 631 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 631 H C 2.083 177.056 175.328 -0.592 0.000 1.087 631 H CA 1.554 57.315 56.048 -0.478 0.000 1.291 631 H CB -0.082 29.376 29.762 -0.508 0.000 1.369 631 H HN -0.044 nan 8.280 nan 0.000 0.492 632 L N 1.653 122.766 121.223 -0.183 0.000 2.056 632 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 632 L C 2.383 179.166 176.870 -0.146 0.000 1.078 632 L CA 1.615 56.378 54.840 -0.128 0.000 0.749 632 L CB -0.608 41.411 42.059 -0.068 0.000 0.901 632 L HN -0.005 nan 8.230 nan 0.000 0.433 633 K N -0.900 119.375 120.400 -0.209 0.000 2.103 633 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 633 K C 1.822 178.337 176.600 -0.142 0.000 1.048 633 K CA 1.994 58.183 56.287 -0.162 0.000 0.930 633 K CB -0.317 32.085 32.500 -0.164 0.000 0.716 633 K HN 0.417 nan 8.250 nan 0.000 0.444 634 T N 0.584 115.000 114.554 -0.231 0.000 2.821 634 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 634 T C 1.626 176.234 174.700 -0.152 0.000 1.046 634 T CA 1.182 63.143 62.100 -0.232 0.000 1.139 634 T CB -0.308 68.347 68.868 -0.355 0.000 0.871 634 T HN 0.187 nan 8.240 nan 0.000 0.454 635 Y N 1.104 121.349 120.300 -0.092 0.000 2.181 635 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 635 Y C 2.577 178.435 175.900 -0.069 0.000 1.146 635 Y CA -0.236 57.814 58.100 -0.084 0.000 1.164 635 Y CB -1.174 37.218 38.460 -0.115 0.000 0.982 635 Y HN 0.015 nan 8.280 nan 0.000 0.515 636 V N 0.152 120.123 119.914 0.095 0.000 2.295 636 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 636 V C 1.916 178.039 176.094 0.048 0.000 1.049 636 V CA 2.124 64.459 62.300 0.058 0.000 1.024 636 V CB -0.580 31.268 31.823 0.041 0.000 0.648 636 V HN 0.300 nan 8.190 nan 0.000 0.447 637 D N 0.240 120.652 120.400 0.019 0.000 2.123 637 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 637 D C 2.049 178.367 176.300 0.029 0.000 0.992 637 D CA 1.179 55.188 54.000 0.015 0.000 0.833 637 D CB -0.423 40.368 40.800 -0.014 0.000 0.954 637 D HN 0.365 nan 8.370 nan 0.000 0.455 638 N N 0.353 119.073 118.700 0.034 0.000 2.142 638 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 638 N C 1.825 177.364 175.510 0.047 0.000 1.023 638 N CA 0.230 53.308 53.050 0.046 0.000 0.852 638 N CB -0.437 38.092 38.487 0.070 0.000 0.998 638 N HN 0.154 nan 8.380 nan 0.000 0.424 639 L N 1.662 122.909 121.223 0.040 0.000 2.017 639 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 639 L C 1.541 178.446 176.870 0.058 0.000 1.073 639 L CA 1.733 56.578 54.840 0.008 0.000 0.745 639 L CB -0.935 41.086 42.059 -0.064 0.000 0.894 639 L HN 0.070 nan 8.230 nan 0.000 0.432 640 N N 0.083 118.838 118.700 0.092 0.000 2.149 640 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 640 N C 1.833 177.394 175.510 0.084 0.000 1.019 640 N CA 1.608 54.731 53.050 0.121 0.000 0.857 640 N CB -0.231 38.316 38.487 0.100 0.000 0.997 640 N HN 0.516 nan 8.380 nan 0.000 0.426 641 K N 0.858 121.295 120.400 0.062 0.000 2.031 641 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 641 K C 1.944 178.579 176.600 0.058 0.000 1.049 641 K CA 0.618 56.936 56.287 0.051 0.000 0.939 641 K CB -0.054 32.469 32.500 0.039 0.000 0.717 641 K HN 0.044 nan 8.250 nan 0.000 0.438 642 L N 1.297 122.556 121.223 0.061 0.000 2.217 642 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 642 L C 2.222 179.146 176.870 0.090 0.000 1.107 642 L CA 0.453 55.334 54.840 0.068 0.000 0.783 642 L CB -0.475 41.620 42.059 0.060 0.000 0.919 642 L HN 0.328 nan 8.230 nan 0.000 0.442 643 I N -2.163 118.469 120.570 0.103 0.000 2.928 643 I HA -0.025 4.144 4.170 -0.000 0.000 0.266 643 I C 1.135 177.329 176.117 0.128 0.000 1.234 643 I CA 0.404 61.792 61.300 0.146 0.000 1.483 643 I CB -0.620 37.485 38.000 0.174 0.000 1.097 643 I HN -0.086 nan 8.210 nan 0.000 0.455 644 I N 3.210 123.836 120.570 0.093 0.000 2.668 644 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 644 I C 1.525 177.679 176.117 0.061 0.000 1.168 644 I CA 1.019 62.361 61.300 0.070 0.000 1.424 644 I CB -0.233 37.799 38.000 0.054 0.000 1.377 644 I HN 0.594 nan 8.210 nan 0.000 0.560 645 G N 3.853 112.681 108.800 0.047 0.000 2.157 645 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.248 645 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.248 645 G C 0.219 175.138 174.900 0.032 0.000 0.979 645 G CA 0.314 45.435 45.100 0.035 0.000 0.650 645 G HN 0.876 nan 8.290 nan 0.000 0.529 646 T N -2.902 111.678 114.554 0.044 0.000 2.926 646 T HA 0.648 4.997 4.350 -0.000 0.000 0.289 646 T C 1.245 175.906 174.700 -0.064 0.000 1.054 646 T CA 0.398 62.511 62.100 0.023 0.000 1.015 646 T CB 1.752 70.698 68.868 0.130 0.000 1.167 646 T HN 0.544 nan 8.240 nan 0.000 0.526 647 E N -0.005 120.052 120.200 -0.239 0.000 2.401 647 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 647 E C 0.452 176.787 176.600 -0.441 0.000 1.023 647 E CA 1.076 57.242 56.400 -0.390 0.000 0.859 647 E CB -0.562 28.789 29.700 -0.580 0.000 0.780 647 E HN 0.643 nan 8.360 nan 0.000 0.523 648 F N 1.263 121.236 119.950 0.039 0.000 2.727 648 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 648 F C 2.087 177.925 175.800 0.062 0.000 1.097 648 F CA 0.093 58.122 58.000 0.048 0.000 1.330 648 F CB 0.020 39.047 39.000 0.045 0.000 1.084 648 F HN 0.046 nan 8.300 nan 0.000 0.578 649 E N 1.674 121.971 120.200 0.163 0.000 2.114 649 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 649 E C 0.625 177.297 176.600 0.121 0.000 1.008 649 E CA 2.002 58.481 56.400 0.131 0.000 0.810 649 E CB -0.160 29.584 29.700 0.074 0.000 0.739 649 E HN 0.530 nan 8.360 nan 0.000 0.456 650 N N -0.624 118.131 118.700 0.092 0.000 2.338 650 N HA 0.273 5.013 4.740 -0.000 0.000 0.251 650 N C -0.699 174.868 175.510 0.095 0.000 1.199 650 N CA 0.145 53.239 53.050 0.073 0.000 0.879 650 N CB 1.343 39.849 38.487 0.033 0.000 1.159 650 N HN 0.138 nan 8.380 nan 0.000 0.514 651 A N 0.589 123.505 122.820 0.160 0.000 2.302 651 A HA 0.444 4.764 4.320 -0.000 0.000 0.285 651 A C -0.145 177.556 177.584 0.195 0.000 1.105 651 A CA -0.723 51.420 52.037 0.176 0.000 0.816 651 A CB 0.212 19.374 19.000 0.270 0.000 1.067 651 A HN 0.526 nan 8.150 nan 0.000 0.489 652 D N 0.551 121.040 120.400 0.150 0.000 2.357 652 D HA 0.192 4.832 4.640 -0.000 0.000 0.242 652 D C 0.898 177.278 176.300 0.135 0.000 1.153 652 D CA -0.631 53.460 54.000 0.152 0.000 0.918 652 D CB 0.463 41.319 40.800 0.092 0.000 1.181 652 D HN 0.256 nan 8.370 nan 0.000 0.435 653 L N 1.434 122.732 121.223 0.125 0.000 2.013 653 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 653 L C 1.466 178.304 176.870 -0.052 0.000 1.073 653 L CA 1.947 56.768 54.840 -0.031 0.000 0.753 653 L CB -1.015 41.018 42.059 -0.044 0.000 0.890 653 L HN 0.447 nan 8.230 nan 0.000 0.432 654 N N -1.012 117.678 118.700 -0.017 0.000 2.149 654 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 654 N C 1.732 177.235 175.510 -0.011 0.000 1.019 654 N CA 1.886 54.917 53.050 -0.032 0.000 0.857 654 N CB -0.717 37.759 38.487 -0.018 0.000 0.997 654 N HN 0.432 nan 8.380 nan 0.000 0.426 655 T N 1.574 116.148 114.554 0.034 0.000 2.821 655 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 655 T C 2.074 176.824 174.700 0.084 0.000 1.046 655 T CA 0.544 62.695 62.100 0.084 0.000 1.139 655 T CB -0.088 68.860 68.868 0.133 0.000 0.871 655 T HN 0.188 nan 8.240 nan 0.000 0.454 656 I N 0.788 121.363 120.570 0.009 0.000 2.202 656 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 656 I C 2.440 178.410 176.117 -0.244 0.000 1.091 656 I CA 0.899 62.062 61.300 -0.227 0.000 1.368 656 I CB -0.510 37.346 38.000 -0.240 0.000 1.058 656 I HN 0.077 nan 8.210 nan 0.000 0.410 657 V N 0.566 120.394 119.914 -0.143 0.000 2.407 657 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 657 V C 2.478 178.645 176.094 0.121 0.000 1.055 657 V CA 2.032 64.296 62.300 -0.061 0.000 1.049 657 V CB -0.706 31.033 31.823 -0.139 0.000 0.662 657 V HN 0.518 nan 8.190 nan 0.000 0.455 658 Q N -0.314 119.507 119.800 0.035 0.000 2.172 658 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 658 Q C 1.956 177.984 176.000 0.046 0.000 0.964 658 Q CA 1.440 57.267 55.803 0.041 0.000 0.855 658 Q CB 0.150 28.904 28.738 0.027 0.000 0.918 658 Q HN 0.611 nan 8.270 nan 0.000 0.444 659 K N -0.541 119.893 120.400 0.057 0.000 2.425 659 K HA 0.122 4.441 4.320 -0.000 0.000 0.201 659 K C 0.709 177.357 176.600 0.080 0.000 1.128 659 K CA 0.365 56.725 56.287 0.123 0.000 1.000 659 K CB 1.020 33.717 32.500 0.328 0.000 0.961 659 K HN 0.105 nan 8.250 nan 0.000 0.555 660 S N 0.722 116.254 115.700 -0.280 0.000 2.634 660 S HA 0.248 4.717 4.470 -0.000 0.000 0.261 660 S C 0.061 174.633 174.600 -0.047 0.000 1.271 660 S CA -0.490 57.475 58.200 -0.391 0.000 0.985 660 S CB 1.126 63.788 63.200 -0.897 0.000 0.968 660 S HN -0.027 nan 8.310 nan 0.000 0.568 661 E N -0.950 119.265 120.200 0.026 0.000 2.450 661 E HA 0.579 4.929 4.350 -0.000 0.000 0.272 661 E C 0.717 177.385 176.600 0.114 0.000 0.967 661 E CA -0.204 56.224 56.400 0.046 0.000 0.818 661 E CB 0.861 30.580 29.700 0.031 0.000 1.401 661 E HN 1.060 nan 8.360 nan 0.000 0.450 662 G N 0.236 109.099 108.800 0.106 0.000 2.581 662 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.291 662 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.291 662 G C 0.931 175.917 174.900 0.142 0.000 1.277 662 G CA 0.820 45.990 45.100 0.116 0.000 0.959 662 G HN 0.683 nan 8.290 nan 0.000 0.554 663 G N -0.566 108.299 108.800 0.108 0.000 2.442 663 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.219 663 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.219 663 G C 1.904 176.842 174.900 0.063 0.000 1.141 663 G CA 1.590 46.747 45.100 0.095 0.000 0.763 663 G HN 0.768 nan 8.290 nan 0.000 0.554 664 I N -0.473 120.127 120.570 0.051 0.000 2.179 664 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 664 I C 2.417 178.484 176.117 -0.083 0.000 1.088 664 I CA 1.173 62.463 61.300 -0.016 0.000 1.357 664 I CB -0.273 37.711 38.000 -0.027 0.000 1.051 664 I HN 0.206 nan 8.210 nan 0.000 0.409 665 F N 2.308 122.177 119.950 -0.134 0.000 2.102 665 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 665 F C 2.318 178.064 175.800 -0.091 0.000 1.105 665 F CA 1.707 59.619 58.000 -0.147 0.000 1.239 665 F CB -0.468 38.464 39.000 -0.114 0.000 0.991 665 F HN 0.072 nan 8.300 nan 0.000 0.474 666 N N 0.977 119.652 118.700 -0.041 0.000 2.061 666 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 666 N C 1.497 176.861 175.510 -0.243 0.000 1.030 666 N CA 1.802 54.810 53.050 -0.069 0.000 0.856 666 N CB -0.813 37.746 38.487 0.120 0.000 1.023 666 N HN 0.451 nan 8.380 nan 0.000 0.424 667 N N 0.379 118.978 118.700 -0.169 0.000 2.333 667 N HA 0.048 4.787 4.740 -0.000 0.000 0.178 667 N C 1.577 176.919 175.510 -0.280 0.000 1.018 667 N CA 0.736 53.689 53.050 -0.161 0.000 0.882 667 N CB -0.005 38.484 38.487 0.003 0.000 0.984 667 N HN 0.211 nan 8.380 nan 0.000 0.434 668 A N 1.122 123.727 122.820 -0.358 0.000 1.873 668 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 668 A C 2.368 179.660 177.584 -0.485 0.000 1.186 668 A CA 1.776 53.574 52.037 -0.399 0.000 0.616 668 A CB -1.142 17.615 19.000 -0.406 0.000 0.823 668 A HN 0.317 nan 8.150 nan 0.000 0.442 669 G N -1.132 107.216 108.800 -0.754 0.000 2.418 669 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 669 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 669 G C 1.568 176.139 174.900 -0.549 0.000 1.158 669 G CA 1.010 45.651 45.100 -0.765 0.000 0.771 669 G HN 0.428 nan 8.290 nan 0.000 0.545 670 Q N 0.217 119.694 119.800 -0.539 0.000 2.124 670 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 670 Q C 2.823 178.702 176.000 -0.203 0.000 0.977 670 Q CA 1.587 57.080 55.803 -0.516 0.000 0.850 670 Q CB -0.903 27.046 28.738 -1.315 0.000 0.901 670 Q HN 0.443 nan 8.270 nan 0.000 0.429 671 T N 1.909 116.334 114.554 -0.216 0.000 2.674 671 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 671 T C 1.901 176.572 174.700 -0.048 0.000 1.039 671 T CA 1.165 63.233 62.100 -0.054 0.000 1.150 671 T CB -0.382 68.432 68.868 -0.089 0.000 0.864 671 T HN 0.154 nan 8.240 nan 0.000 0.427 672 L N 1.924 123.054 121.223 -0.154 0.000 2.046 672 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 672 L C 1.993 178.784 176.870 -0.131 0.000 1.077 672 L CA 1.688 56.452 54.840 -0.126 0.000 0.747 672 L CB -0.826 41.124 42.059 -0.181 0.000 0.896 672 L HN 0.096 nan 8.230 nan 0.000 0.432 673 N N -0.634 117.870 118.700 -0.326 0.000 2.084 673 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 673 N C 1.841 177.055 175.510 -0.493 0.000 1.030 673 N CA 1.856 54.547 53.050 -0.599 0.000 0.849 673 N CB -0.427 37.039 38.487 -1.702 0.000 1.012 673 N HN 0.572 nan 8.380 nan 0.000 0.423 674 H N 0.405 119.334 119.070 -0.235 0.000 2.389 674 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 674 H C 1.664 177.096 175.328 0.173 0.000 1.081 674 H CA 0.973 57.021 56.048 0.001 0.000 1.345 674 H CB -0.009 29.866 29.762 0.187 0.000 1.393 674 H HN 0.188 nan 8.280 nan 0.000 0.520 675 N N 0.401 119.259 118.700 0.263 0.000 2.069 675 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 675 N C 1.781 177.411 175.510 0.201 0.000 1.031 675 N CA 1.024 54.225 53.050 0.253 0.000 0.852 675 N CB -0.354 38.224 38.487 0.151 0.000 1.018 675 N HN 0.308 nan 8.380 nan 0.000 0.423 676 L N -0.787 120.521 121.223 0.142 0.000 2.156 676 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 676 L C 2.230 179.130 176.870 0.049 0.000 1.095 676 L CA 0.762 55.680 54.840 0.130 0.000 0.770 676 L CB -0.464 41.750 42.059 0.257 0.000 0.914 676 L HN 0.151 nan 8.230 nan 0.000 0.439 677 Y N 0.397 120.614 120.300 -0.137 0.000 2.089 677 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 677 Y C 2.278 178.049 175.900 -0.215 0.000 1.139 677 Y CA 1.535 59.471 58.100 -0.272 0.000 1.123 677 Y CB -0.515 37.800 38.460 -0.243 0.000 0.980 677 Y HN -0.043 nan 8.280 nan 0.000 0.493 678 F N 0.049 120.147 119.950 0.246 0.000 2.216 678 F HA -0.192 4.334 4.527 -0.000 0.000 0.300 678 F C 2.513 178.420 175.800 0.178 0.000 1.085 678 F CA 1.507 59.653 58.000 0.243 0.000 1.326 678 F CB -0.577 38.610 39.000 0.311 0.000 1.027 678 F HN 0.188 nan 8.300 nan 0.000 0.497 679 T N -2.125 112.571 114.554 0.237 0.000 3.113 679 T HA -0.115 4.235 4.350 -0.000 0.000 0.256 679 T C 1.487 176.207 174.700 0.034 0.000 1.131 679 T CA 0.559 62.751 62.100 0.154 0.000 1.074 679 T CB -0.341 68.591 68.868 0.107 0.000 0.944 679 T HN 0.529 nan 8.240 nan 0.000 0.516 680 Q N -0.321 119.365 119.800 -0.189 0.000 2.392 680 Q HA 0.207 4.547 4.340 -0.000 0.000 0.203 680 Q C -0.524 175.264 176.000 -0.353 0.000 0.917 680 Q CA -0.173 55.427 55.803 -0.338 0.000 0.939 680 Q CB -0.097 28.322 28.738 -0.532 0.000 1.063 680 Q HN 0.477 nan 8.270 nan 0.000 0.516 681 F N 1.609 121.518 119.950 -0.068 0.000 2.399 681 F HA 0.584 5.111 4.527 -0.000 0.000 0.334 681 F C 0.424 176.111 175.800 -0.190 0.000 1.097 681 F CA -0.807 57.087 58.000 -0.176 0.000 1.076 681 F CB 1.197 40.031 39.000 -0.277 0.000 1.162 681 F HN -0.114 nan 8.300 nan 0.000 0.495 682 R N 2.067 122.575 120.500 0.012 0.000 2.643 682 R HA 0.410 4.749 4.340 -0.000 0.000 0.269 682 R C -3.006 173.249 176.300 -0.076 0.000 1.037 682 R CA -2.021 54.043 56.100 -0.060 0.000 0.894 682 R CB 2.204 32.523 30.300 0.031 0.000 1.238 682 R HN 0.283 nan 8.270 nan 0.000 0.459 683 P HA 0.136 nan 4.420 nan 0.000 0.276 683 P C 0.365 177.660 177.300 -0.008 0.000 1.252 683 P CA 0.120 63.183 63.100 -0.061 0.000 0.802 683 P CB 0.640 32.304 31.700 -0.061 0.000 1.035 684 G N 0.133 108.936 108.800 0.006 0.000 2.203 684 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 684 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 684 G C 0.515 175.443 174.900 0.048 0.000 1.012 684 G CA 0.519 45.636 45.100 0.028 0.000 0.749 684 G HN 0.536 nan 8.290 nan 0.000 0.512 685 K N -0.723 119.712 120.400 0.058 0.000 4.224 685 K HA 0.732 5.052 4.320 -0.000 0.000 0.287 685 K C 1.614 178.300 176.600 0.142 0.000 1.001 685 K CA 0.586 56.928 56.287 0.093 0.000 1.773 685 K CB -0.533 32.014 32.500 0.078 0.000 3.230 685 K HN 1.385 nan 8.250 nan 0.000 0.889 686 G N 0.100 109.014 108.800 0.190 0.000 2.539 686 G HA2 0.041 4.001 3.960 -0.000 0.000 0.256 686 G HA3 0.041 4.001 3.960 -0.000 0.000 0.256 686 G C 0.448 175.590 174.900 0.404 0.000 1.233 686 G CA 0.345 45.628 45.100 0.305 0.000 0.936 686 G HN 1.141 nan 8.290 nan 0.000 0.571 687 G N -1.463 107.560 108.800 0.371 0.000 2.642 687 G HA2 0.417 4.376 3.960 -0.000 0.000 0.231 687 G HA3 0.417 4.376 3.960 -0.000 0.000 0.231 687 G C 0.415 175.441 174.900 0.211 0.000 1.338 687 G CA 1.395 46.656 45.100 0.269 0.000 0.883 687 G HN 2.729 nan 8.290 nan 0.000 0.570 688 A N 0.911 123.642 122.820 -0.147 0.000 2.320 688 A HA 0.915 5.235 4.320 -0.000 0.000 0.334 688 A C -1.762 175.215 177.584 -1.012 0.000 1.147 688 A CA -0.672 50.860 52.037 -0.842 0.000 0.820 688 A CB 1.272 19.920 19.000 -0.588 0.000 1.218 688 A HN 0.891 nan 8.150 nan 0.000 0.482 689 P HA 0.338 nan 4.420 nan 0.000 0.274 689 P C -0.688 176.284 177.300 -0.547 0.000 1.231 689 P CA -0.019 62.451 63.100 -1.050 0.000 0.790 689 P CB 1.031 31.899 31.700 -1.386 0.000 0.951 690 K N 0.083 120.320 120.400 -0.272 0.000 2.208 690 K HA 0.610 4.930 4.320 -0.000 0.000 0.240 690 K C 0.434 176.976 176.600 -0.096 0.000 1.088 690 K CA -0.311 55.877 56.287 -0.164 0.000 0.902 690 K CB 1.078 33.524 32.500 -0.090 0.000 1.355 690 K HN 0.748 nan 8.250 nan 0.000 0.526 691 G N 1.149 109.919 108.800 -0.049 0.000 2.575 691 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 691 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 691 G C 0.484 175.390 174.900 0.011 0.000 1.264 691 G CA 0.539 45.637 45.100 -0.004 0.000 0.935 691 G HN 0.605 nan 8.290 nan 0.000 0.568 692 K N -0.822 119.623 120.400 0.075 0.000 2.057 692 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 692 K C 2.670 179.366 176.600 0.159 0.000 1.050 692 K CA 1.524 57.897 56.287 0.143 0.000 0.935 692 K CB -0.247 32.371 32.500 0.197 0.000 0.715 692 K HN 0.308 nan 8.250 nan 0.000 0.439 693 L N 0.799 122.083 121.223 0.101 0.000 2.017 693 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 693 L C 2.126 178.839 176.870 -0.263 0.000 1.073 693 L CA 2.078 56.771 54.840 -0.245 0.000 0.745 693 L CB -1.137 40.799 42.059 -0.204 0.000 0.894 693 L HN 0.201 nan 8.230 nan 0.000 0.432 694 G N -1.467 107.196 108.800 -0.228 0.000 2.442 694 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 694 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 694 G C 1.545 176.331 174.900 -0.190 0.000 1.141 694 G CA 0.885 45.804 45.100 -0.302 0.000 0.763 694 G HN 0.501 nan 8.290 nan 0.000 0.554 695 E N 0.015 120.153 120.200 -0.104 0.000 2.107 695 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 695 E C 2.837 179.415 176.600 -0.036 0.000 0.982 695 E CA 0.710 57.078 56.400 -0.052 0.000 0.809 695 E CB -0.116 29.576 29.700 -0.013 0.000 0.756 695 E HN 0.370 nan 8.360 nan 0.000 0.459 696 A N 0.603 123.400 122.820 -0.038 0.000 1.930 696 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 696 A C 2.095 179.657 177.584 -0.036 0.000 1.175 696 A CA 0.961 52.984 52.037 -0.024 0.000 0.627 696 A CB -0.475 18.504 19.000 -0.034 0.000 0.815 696 A HN 0.210 nan 8.150 nan 0.000 0.443 697 I N -0.417 120.100 120.570 -0.089 0.000 2.252 697 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 697 I C 1.965 178.155 176.117 0.123 0.000 1.102 697 I CA 1.427 62.736 61.300 0.016 0.000 1.385 697 I CB -0.374 37.469 38.000 -0.262 0.000 1.064 697 I HN 0.223 nan 8.210 nan 0.000 0.414 698 D N 0.962 121.374 120.400 0.019 0.000 2.084 698 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 698 D C 2.208 178.532 176.300 0.040 0.000 0.990 698 D CA 1.284 55.306 54.000 0.038 0.000 0.826 698 D CB -0.092 40.702 40.800 -0.009 0.000 0.971 698 D HN 0.147 nan 8.370 nan 0.000 0.453 699 K N 0.026 120.431 120.400 0.009 0.000 2.026 699 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 699 K C 2.236 178.815 176.600 -0.035 0.000 1.048 699 K CA 1.099 57.381 56.287 -0.008 0.000 0.929 699 K CB -0.028 32.465 32.500 -0.012 0.000 0.713 699 K HN 0.164 nan 8.250 nan 0.000 0.439 700 Q N -1.154 118.603 119.800 -0.073 0.000 2.187 700 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 700 Q C 1.217 176.980 176.000 -0.394 0.000 0.957 700 Q CA 1.129 56.781 55.803 -0.251 0.000 0.857 700 Q CB 0.246 28.770 28.738 -0.358 0.000 0.929 700 Q HN 0.235 nan 8.270 nan 0.000 0.453 701 F N -2.041 117.933 119.950 0.040 0.000 2.678 701 F HA 0.319 4.846 4.527 -0.001 0.000 0.305 701 F C 1.437 177.271 175.800 0.057 0.000 1.090 701 F CA 0.393 58.442 58.000 0.082 0.000 1.272 701 F CB 1.236 40.335 39.000 0.165 0.000 1.060 701 F HN 0.135 nan 8.300 nan 0.000 0.576 702 G N 0.443 109.338 108.800 0.157 0.000 2.527 702 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 702 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 702 G C 0.306 175.263 174.900 0.096 0.000 1.177 702 G CA 0.140 45.300 45.100 0.099 0.000 0.695 702 G HN 0.776 nan 8.290 nan 0.000 0.517 703 S N -1.468 114.315 115.700 0.138 0.000 2.615 703 S HA 0.605 5.074 4.470 -0.000 0.000 0.268 703 S C 0.288 174.981 174.600 0.155 0.000 1.146 703 S CA 0.420 58.684 58.200 0.107 0.000 0.818 703 S CB 0.856 64.092 63.200 0.059 0.000 1.111 703 S HN 1.340 nan 8.310 nan 0.000 0.465 704 F N 1.854 121.762 119.950 -0.071 0.000 2.102 704 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 704 F C 2.252 177.985 175.800 -0.113 0.000 1.105 704 F CA 2.106 60.031 58.000 -0.125 0.000 1.239 704 F CB -0.602 38.265 39.000 -0.222 0.000 0.991 704 F HN 0.735 nan 8.300 nan 0.000 0.474 705 E N 0.593 120.665 120.200 -0.213 0.000 2.110 705 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 705 E C 2.194 178.640 176.600 -0.258 0.000 0.988 705 E CA 1.153 57.343 56.400 -0.350 0.000 0.804 705 E CB -0.334 29.245 29.700 -0.201 0.000 0.745 705 E HN 0.486 nan 8.360 nan 0.000 0.458 706 K N -0.037 120.307 120.400 -0.093 0.000 2.057 706 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 706 K C 2.064 178.631 176.600 -0.055 0.000 1.050 706 K CA 1.012 57.284 56.287 -0.025 0.000 0.935 706 K CB -0.306 32.246 32.500 0.087 0.000 0.715 706 K HN 0.053 nan 8.250 nan 0.000 0.439 707 F N 2.589 122.409 119.950 -0.216 0.000 2.095 707 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 707 F C 1.708 177.264 175.800 -0.408 0.000 1.104 707 F CA 1.629 59.347 58.000 -0.469 0.000 1.232 707 F CB -0.117 38.531 39.000 -0.587 0.000 0.987 707 F HN -0.185 nan 8.300 nan 0.000 0.475 708 K N 0.182 120.024 120.400 -0.930 0.000 2.103 708 K HA -0.229 4.090 4.320 -0.000 0.000 0.207 708 K C 2.256 178.563 176.600 -0.488 0.000 1.048 708 K CA 1.625 57.251 56.287 -1.101 0.000 0.930 708 K CB -0.447 31.178 32.500 -1.458 0.000 0.716 708 K HN 0.463 nan 8.250 nan 0.000 0.444 709 E N 1.571 121.557 120.200 -0.358 0.000 2.077 709 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 709 E C 1.614 178.153 176.600 -0.101 0.000 0.989 709 E CA 1.327 57.627 56.400 -0.167 0.000 0.800 709 E CB 0.121 29.745 29.700 -0.126 0.000 0.746 709 E HN 0.337 nan 8.360 nan 0.000 0.452 710 E N -0.398 119.730 120.200 -0.121 0.000 2.077 710 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 710 E C 1.968 178.541 176.600 -0.045 0.000 0.989 710 E CA 1.003 57.380 56.400 -0.038 0.000 0.800 710 E CB -0.245 29.482 29.700 0.044 0.000 0.746 710 E HN 0.277 nan 8.360 nan 0.000 0.452 711 F N 1.985 121.728 119.950 -0.346 0.000 2.134 711 F HA -0.194 4.333 4.527 0.000 0.000 0.299 711 F C 2.025 177.797 175.800 -0.047 0.000 1.097 711 F CA 1.171 59.011 58.000 -0.266 0.000 1.264 711 F CB 0.082 38.780 39.000 -0.505 0.000 1.001 711 F HN -0.036 nan 8.300 nan 0.000 0.479 712 N N -0.405 118.399 118.700 0.174 0.000 2.142 712 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 712 N C 1.806 177.327 175.510 0.019 0.000 1.023 712 N CA 1.918 55.067 53.050 0.164 0.000 0.852 712 N CB -0.953 37.643 38.487 0.183 0.000 0.998 712 N HN 0.228 nan 8.380 nan 0.000 0.424 713 T N 1.011 115.561 114.554 -0.006 0.000 2.746 713 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 713 T C 1.946 176.621 174.700 -0.042 0.000 1.039 713 T CA 1.279 63.367 62.100 -0.019 0.000 1.142 713 T CB -0.303 68.559 68.868 -0.010 0.000 0.866 713 T HN 0.331 nan 8.240 nan 0.000 0.444 714 A N 1.303 124.075 122.820 -0.081 0.000 1.908 714 A HA 0.073 4.392 4.320 -0.000 0.000 0.218 714 A C 2.604 180.113 177.584 -0.125 0.000 1.181 714 A CA 1.927 53.902 52.037 -0.104 0.000 0.627 714 A CB -1.308 17.593 19.000 -0.167 0.000 0.818 714 A HN 0.517 nan 8.150 nan 0.000 0.445 715 G N -1.470 107.222 108.800 -0.179 0.000 2.408 715 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 715 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 715 G C 1.507 176.361 174.900 -0.077 0.000 1.150 715 G CA 1.564 46.582 45.100 -0.136 0.000 0.776 715 G HN 0.450 nan 8.290 nan 0.000 0.542 716 T N 0.525 115.044 114.554 -0.058 0.000 2.985 716 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 716 T C 2.549 177.241 174.700 -0.013 0.000 1.076 716 T CA 1.487 63.561 62.100 -0.044 0.000 1.135 716 T CB -0.172 68.673 68.868 -0.037 0.000 0.890 716 T HN 0.231 nan 8.240 nan 0.000 0.480 717 T N 1.743 116.291 114.554 -0.009 0.000 2.942 717 T HA 0.187 4.537 4.350 -0.000 0.000 0.265 717 T C 0.859 175.588 174.700 0.047 0.000 1.062 717 T CA 0.026 62.136 62.100 0.017 0.000 1.139 717 T CB -0.340 68.532 68.868 0.008 0.000 0.883 717 T HN 0.265 nan 8.240 nan 0.000 0.468 718 L N 2.739 123.975 121.223 0.023 0.000 2.737 718 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 718 L C -0.335 176.580 176.870 0.074 0.000 1.179 718 L CA -0.246 54.615 54.840 0.036 0.000 0.970 718 L CB -0.029 42.022 42.059 -0.014 0.000 1.268 718 L HN 0.141 nan 8.230 nan 0.000 0.485 719 F N 6.175 126.092 119.950 -0.056 0.000 2.438 719 F HA 0.579 5.106 4.527 -0.000 0.000 0.356 719 F C 0.821 176.560 175.800 -0.102 0.000 1.099 719 F CA 0.686 58.646 58.000 -0.067 0.000 1.185 719 F CB 0.466 39.436 39.000 -0.050 0.000 1.115 719 F HN 0.747 nan 8.300 nan 0.000 0.526 720 G N 3.439 111.790 108.800 -0.748 0.000 2.568 720 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.222 720 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.222 720 G C -0.834 173.747 174.900 -0.530 0.000 1.321 720 G CA -0.496 44.181 45.100 -0.706 0.000 0.893 720 G HN 0.855 nan 8.290 nan 0.000 0.569 721 S N 0.370 115.669 115.700 -0.669 0.000 2.584 721 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 721 S C 0.787 174.992 174.600 -0.657 0.000 1.311 721 S CA 0.902 58.496 58.200 -1.009 0.000 1.034 721 S CB 1.166 63.189 63.200 -1.961 0.000 0.939 721 S HN 2.241 nan 8.310 nan 0.000 0.513 722 G N 0.580 109.060 108.800 -0.533 0.000 2.335 722 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 722 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 722 G C -2.647 172.127 174.900 -0.210 0.000 1.261 722 G CA -0.894 44.177 45.100 -0.048 0.000 0.871 722 G HN 0.567 nan 8.290 nan 0.000 0.491 723 W N -0.940 120.423 121.300 0.105 0.000 3.138 723 W HA 0.625 5.284 4.660 -0.001 0.000 0.331 723 W C -0.470 176.016 176.519 -0.054 0.000 1.166 723 W CA -0.809 56.536 57.345 0.000 0.000 1.212 723 W CB 1.950 31.411 29.460 0.001 0.000 1.399 723 W HN 0.509 nan 8.180 nan 0.000 0.514 724 V N 2.863 122.761 119.914 -0.027 0.000 2.472 724 V HA 0.665 4.784 4.120 -0.000 0.000 0.290 724 V C -1.599 174.366 176.094 -0.214 0.000 1.037 724 V CA -0.677 61.488 62.300 -0.226 0.000 0.908 724 V CB 0.725 32.151 31.823 -0.661 0.000 0.985 724 V HN 0.650 nan 8.190 nan 0.000 0.454 725 W N 5.269 126.599 121.300 0.050 0.000 2.819 725 W HA 0.656 5.316 4.660 -0.001 0.000 0.337 725 W C -0.832 175.956 176.519 0.448 0.000 1.077 725 W CA -0.766 56.739 57.345 0.266 0.000 1.226 725 W CB 2.197 31.761 29.460 0.174 0.000 1.419 725 W HN 0.579 nan 8.180 nan 0.000 0.502 726 L N 3.641 125.370 121.223 0.844 0.000 2.296 726 L HA 0.898 5.238 4.340 -0.000 0.000 0.286 726 L C -0.510 176.654 176.870 0.491 0.000 1.023 726 L CA -0.340 54.876 54.840 0.627 0.000 0.812 726 L CB 0.652 42.944 42.059 0.387 0.000 1.223 726 L HN 0.436 nan 8.230 nan 0.000 0.421 727 A N 3.119 126.153 122.820 0.357 0.000 2.532 727 A HA 0.937 5.256 4.320 -0.000 0.000 0.290 727 A C -0.999 176.706 177.584 0.201 0.000 1.143 727 A CA -0.084 52.089 52.037 0.227 0.000 0.728 727 A CB 1.687 20.761 19.000 0.125 0.000 1.317 727 A HN 0.905 nan 8.150 nan 0.000 0.414 728 S N 0.138 115.944 115.700 0.176 0.000 2.570 728 S HA 0.728 5.198 4.470 -0.000 0.000 0.286 728 S C -0.935 173.744 174.600 0.131 0.000 1.099 728 S CA -0.469 57.854 58.200 0.205 0.000 0.913 728 S CB 1.641 65.063 63.200 0.370 0.000 1.085 728 S HN 0.935 nan 8.310 nan 0.000 0.480 729 D N 0.819 121.286 120.400 0.111 0.000 2.529 729 D HA 0.610 5.250 4.640 -0.000 0.000 0.273 729 D C 1.388 177.713 176.300 0.042 0.000 1.197 729 D CA -0.480 53.557 54.000 0.062 0.000 1.070 729 D CB 0.288 41.118 40.800 0.050 0.000 1.134 729 D HN 0.597 nan 8.370 nan 0.000 0.590 730 A N -0.220 122.611 122.820 0.018 0.000 2.032 730 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 730 A C 1.433 179.011 177.584 -0.010 0.000 1.165 730 A CA 1.262 53.297 52.037 -0.002 0.000 0.645 730 A CB -0.801 18.196 19.000 -0.004 0.000 0.807 730 A HN 0.552 nan 8.150 nan 0.000 0.453 731 N N -0.795 117.910 118.700 0.007 0.000 2.322 731 N HA 0.171 4.910 4.740 -0.000 0.000 0.194 731 N C 1.125 176.647 175.510 0.020 0.000 1.126 731 N CA 0.928 53.982 53.050 0.005 0.000 0.845 731 N CB 0.281 38.775 38.487 0.013 0.000 0.976 731 N HN 0.624 nan 8.380 nan 0.000 0.475 732 G N 1.207 110.027 108.800 0.034 0.000 2.155 732 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 732 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 732 G C 0.201 175.247 174.900 0.242 0.000 0.983 732 G CA 0.435 45.604 45.100 0.115 0.000 0.676 732 G HN 0.468 nan 8.290 nan 0.000 0.528 733 K N 0.496 120.979 120.400 0.138 0.000 2.368 733 K HA 0.531 4.850 4.320 -0.000 0.000 0.282 733 K C 0.751 177.431 176.600 0.134 0.000 1.035 733 K CA -0.585 55.764 56.287 0.104 0.000 0.973 733 K CB 0.150 32.682 32.500 0.053 0.000 0.957 733 K HN 0.265 nan 8.250 nan 0.000 0.474 734 L N 3.124 124.415 121.223 0.112 0.000 2.379 734 L HA 0.376 4.715 4.340 -0.000 0.000 0.269 734 L C -0.024 176.978 176.870 0.220 0.000 1.084 734 L CA -0.554 54.394 54.840 0.179 0.000 0.802 734 L CB 1.588 43.785 42.059 0.230 0.000 1.175 734 L HN 0.819 nan 8.230 nan 0.000 0.448 735 S N 1.417 117.308 115.700 0.319 0.000 2.537 735 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 735 S C -0.969 173.898 174.600 0.444 0.000 1.142 735 S CA -0.852 57.556 58.200 0.346 0.000 0.870 735 S CB 1.515 64.843 63.200 0.214 0.000 1.112 735 S HN 0.432 nan 8.310 nan 0.000 0.466 736 I N 2.288 123.133 120.570 0.458 0.000 2.321 736 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 736 I C -0.365 175.922 176.117 0.282 0.000 0.998 736 I CA -0.354 61.206 61.300 0.434 0.000 1.227 736 I CB 1.228 39.476 38.000 0.414 0.000 1.368 736 I HN 0.610 nan 8.210 nan 0.000 0.466 737 E N 6.873 127.244 120.200 0.284 0.000 2.187 737 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 737 E C -0.924 175.796 176.600 0.201 0.000 0.896 737 E CA -0.837 55.697 56.400 0.224 0.000 0.766 737 E CB 2.344 32.184 29.700 0.233 0.000 1.142 737 E HN 0.396 nan 8.360 nan 0.000 0.408 738 K N 2.215 122.700 120.400 0.142 0.000 2.227 738 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 738 K C -0.277 176.430 176.600 0.179 0.000 1.041 738 K CA -0.401 55.958 56.287 0.120 0.000 0.905 738 K CB 1.062 33.603 32.500 0.070 0.000 1.068 738 K HN 0.292 nan 8.250 nan 0.000 0.470 739 E N 4.383 124.738 120.200 0.258 0.000 2.207 739 E HA 0.242 4.592 4.350 -0.000 0.000 0.250 739 E C -2.582 174.209 176.600 0.319 0.000 0.890 739 E CA -2.200 54.388 56.400 0.313 0.000 0.749 739 E CB 1.506 31.481 29.700 0.458 0.000 1.193 739 E HN 0.320 nan 8.360 nan 0.000 0.423 740 P HA 0.066 nan 4.420 nan 0.000 0.271 740 P C 0.374 177.835 177.300 0.269 0.000 1.218 740 P CA -0.093 63.104 63.100 0.163 0.000 0.780 740 P CB 0.680 32.433 31.700 0.089 0.000 0.901 741 N N 1.177 120.005 118.700 0.214 0.000 1.758 741 N HA -0.303 4.437 4.740 -0.000 0.000 0.152 741 N C 0.891 176.877 175.510 0.793 0.000 0.558 741 N CA 2.431 55.727 53.050 0.410 0.000 1.229 741 N CB -1.900 36.755 38.487 0.280 0.000 1.337 741 N HN 0.519 nan 8.380 nan 0.000 0.432 742 A N 1.020 124.173 122.820 0.555 0.000 2.423 742 A HA 0.522 4.842 4.320 -0.000 0.000 0.246 742 A C 1.079 178.790 177.584 0.212 0.000 1.278 742 A CA 0.706 52.928 52.037 0.309 0.000 0.903 742 A CB -0.635 18.340 19.000 -0.042 0.000 0.997 742 A HN 0.738 nan 8.150 nan 0.000 0.510 743 G N 0.189 109.246 108.800 0.428 0.000 2.474 743 G HA2 0.285 4.244 3.960 -0.000 0.000 0.233 743 G HA3 0.285 4.244 3.960 -0.000 0.000 0.233 743 G C -0.282 174.722 174.900 0.173 0.000 1.278 743 G CA 0.209 45.537 45.100 0.380 0.000 0.861 743 G HN 0.551 nan 8.290 nan 0.000 0.567 744 N N 0.779 119.522 118.700 0.072 0.000 2.367 744 N HA 0.422 5.162 4.740 -0.000 0.000 0.278 744 N C -2.056 173.279 175.510 -0.291 0.000 1.117 744 N CA -1.504 51.382 53.050 -0.273 0.000 0.867 744 N CB 2.399 40.700 38.487 -0.310 0.000 1.649 744 N HN 0.067 nan 8.380 nan 0.000 0.479 745 P HA -0.090 nan 4.420 nan 0.000 0.221 745 P C 1.100 178.270 177.300 -0.217 0.000 1.145 745 P CA 0.528 63.434 63.100 -0.323 0.000 0.795 745 P CB 0.314 31.769 31.700 -0.408 0.000 0.775 746 V N -0.129 119.635 119.914 -0.250 0.000 2.490 746 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 746 V C 2.597 178.646 176.094 -0.075 0.000 1.061 746 V CA 1.684 63.895 62.300 -0.148 0.000 1.064 746 V CB -0.941 30.790 31.823 -0.153 0.000 0.670 746 V HN 0.070 nan 8.190 nan 0.000 0.461 747 R N 0.043 120.511 120.500 -0.054 0.000 2.193 747 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 747 R C 1.779 178.058 176.300 -0.036 0.000 1.110 747 R CA 1.110 57.196 56.100 -0.025 0.000 0.988 747 R CB 0.031 30.320 30.300 -0.017 0.000 0.871 747 R HN 0.351 nan 8.270 nan 0.000 0.458 748 K N -1.032 119.344 120.400 -0.041 0.000 2.440 748 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 748 K C 0.170 176.758 176.600 -0.021 0.000 1.025 748 K CA 0.569 56.840 56.287 -0.025 0.000 1.135 748 K CB 1.338 33.828 32.500 -0.016 0.000 0.856 748 K HN 0.376 nan 8.250 nan 0.000 0.502 749 G N 1.900 110.683 108.800 -0.029 0.000 2.160 749 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 749 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 749 G C 0.015 174.902 174.900 -0.022 0.000 1.008 749 G CA 0.233 45.320 45.100 -0.022 0.000 0.724 749 G HN 0.192 nan 8.290 nan 0.000 0.514 750 L N -0.775 120.425 121.223 -0.039 0.000 2.332 750 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 750 L C 0.389 177.225 176.870 -0.058 0.000 1.016 750 L CA -1.371 53.453 54.840 -0.028 0.000 0.809 750 L CB 1.231 43.281 42.059 -0.015 0.000 1.280 750 L HN 0.074 nan 8.230 nan 0.000 0.447 751 N N 2.037 120.727 118.700 -0.018 0.000 2.414 751 N HA 0.277 5.016 4.740 -0.000 0.000 0.256 751 N C -2.568 172.921 175.510 -0.036 0.000 1.029 751 N CA -1.827 51.211 53.050 -0.019 0.000 0.948 751 N CB 1.036 39.550 38.487 0.045 0.000 1.102 751 N HN 0.170 nan 8.380 nan 0.000 0.496 752 P HA 0.107 nan 4.420 nan 0.000 0.276 752 P C 0.195 177.581 177.300 0.144 0.000 1.264 752 P CA 0.002 62.940 63.100 -0.270 0.000 0.769 752 P CB 0.965 32.153 31.700 -0.854 0.000 0.840 753 L N 2.955 124.385 121.223 0.346 0.000 2.349 753 L HA 0.302 4.642 4.340 -0.000 0.000 0.200 753 L C 0.880 177.910 176.870 0.267 0.000 1.064 753 L CA 0.491 55.502 54.840 0.285 0.000 0.821 753 L CB -0.064 42.117 42.059 0.203 0.000 1.027 753 L HN 0.264 nan 8.230 nan 0.000 0.476 754 L N -0.829 120.579 121.223 0.308 0.000 2.482 754 L HA 0.616 4.956 4.340 -0.000 0.000 0.263 754 L C -0.903 175.832 176.870 -0.224 0.000 0.957 754 L CA 0.109 54.923 54.840 -0.044 0.000 0.836 754 L CB 2.335 44.274 42.059 -0.199 0.000 1.324 754 L HN -0.148 nan 8.230 nan 0.000 0.406 755 T N 3.652 117.874 114.554 -0.554 0.000 2.909 755 T HA 0.742 5.091 4.350 -0.000 0.000 0.299 755 T C -1.708 173.016 174.700 0.040 0.000 1.073 755 T CA -0.241 61.422 62.100 -0.729 0.000 0.999 755 T CB 0.674 68.340 68.868 -2.003 0.000 1.098 755 T HN 0.311 nan 8.240 nan 0.000 0.477 756 F N 2.606 122.542 119.950 -0.025 0.000 2.482 756 F HA 0.426 4.953 4.527 -0.000 0.000 0.331 756 F C 0.320 176.062 175.800 -0.097 0.000 1.115 756 F CA -1.843 56.211 58.000 0.090 0.000 0.955 756 F CB 1.559 40.556 39.000 -0.005 0.000 1.136 756 F HN 0.499 nan 8.300 nan 0.000 0.452 757 D N 2.269 122.604 120.400 -0.108 0.000 2.317 757 D HA 0.269 4.908 4.640 -0.000 0.000 0.252 757 D C 0.523 176.575 176.300 -0.414 0.000 1.174 757 D CA 0.103 53.550 54.000 -0.921 0.000 0.866 757 D CB 1.370 41.339 40.800 -1.385 0.000 1.127 757 D HN 0.344 nan 8.370 nan 0.000 0.467 758 V N 1.529 121.191 119.914 -0.419 0.000 3.214 758 V HA 0.391 4.511 4.120 -0.000 0.000 0.330 758 V C 0.178 176.181 176.094 -0.153 0.000 1.403 758 V CA -0.942 61.283 62.300 -0.126 0.000 1.143 758 V CB -1.048 30.715 31.823 -0.099 0.000 1.098 758 V HN 0.280 nan 8.190 nan 0.000 0.463 759 W N 1.643 122.555 121.300 -0.646 0.000 2.181 759 W HA 0.336 4.995 4.660 -0.000 0.000 0.335 759 W C 1.569 177.610 176.519 -0.797 0.000 1.310 759 W CA 0.203 57.117 57.345 -0.720 0.000 1.226 759 W CB 0.551 29.379 29.460 -1.055 0.000 1.155 759 W HN 0.254 nan 8.180 nan 0.000 0.565 760 E N 0.738 120.611 120.200 -0.545 0.000 2.209 760 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 760 E C 1.961 178.093 176.600 -0.780 0.000 0.993 760 E CA 1.522 57.429 56.400 -0.822 0.000 0.819 760 E CB -0.225 29.151 29.700 -0.539 0.000 0.745 760 E HN 0.643 nan 8.360 nan 0.000 0.477 761 H N -0.734 118.071 119.070 -0.441 0.000 2.518 761 H HA 0.116 4.672 4.556 -0.000 0.000 0.289 761 H C 1.832 176.835 175.328 -0.541 0.000 1.051 761 H CA 0.763 56.537 56.048 -0.456 0.000 1.280 761 H CB -0.030 29.366 29.762 -0.611 0.000 1.380 761 H HN 0.108 nan 8.280 nan 0.000 0.566 762 A N 1.207 123.682 122.820 -0.574 0.000 2.067 762 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 762 A C 1.510 178.986 177.584 -0.180 0.000 1.158 762 A CA 1.196 53.040 52.037 -0.322 0.000 0.661 762 A CB -0.622 18.271 19.000 -0.177 0.000 0.801 762 A HN 0.766 nan 8.150 nan 0.000 0.452 763 Y N -7.378 112.732 120.300 -0.316 0.000 2.648 763 Y HA 0.389 4.939 4.550 -0.000 0.000 0.270 763 Y C 1.410 177.292 175.900 -0.031 0.000 1.043 763 Y CA -0.716 57.183 58.100 -0.334 0.000 1.238 763 Y CB -0.344 37.547 38.460 -0.948 0.000 1.385 763 Y HN 0.015 nan 8.280 nan 0.000 0.569 764 Y N 1.753 121.838 120.300 -0.358 0.000 2.224 764 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 764 Y C 2.046 177.936 175.900 -0.016 0.000 1.146 764 Y CA 2.004 60.000 58.100 -0.173 0.000 1.182 764 Y CB -0.153 38.145 38.460 -0.270 0.000 0.983 764 Y HN 0.232 nan 8.280 nan 0.000 0.524 765 L N -1.417 119.841 121.223 0.059 0.000 2.127 765 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 765 L C 1.960 178.820 176.870 -0.016 0.000 1.089 765 L CA 1.908 56.771 54.840 0.038 0.000 0.757 765 L CB -0.626 41.484 42.059 0.085 0.000 0.899 765 L HN 0.218 nan 8.230 nan 0.000 0.434 766 T N -2.869 111.689 114.554 0.007 0.000 3.034 766 T HA 0.015 4.365 4.350 -0.000 0.000 0.248 766 T C 1.231 175.791 174.700 -0.233 0.000 1.040 766 T CA 0.462 62.502 62.100 -0.101 0.000 1.107 766 T CB 0.101 68.909 68.868 -0.100 0.000 0.932 766 T HN 0.189 nan 8.240 nan 0.000 0.474 767 Y N 0.930 121.185 120.300 -0.074 0.000 2.462 767 Y HA 0.246 4.796 4.550 -0.000 0.000 0.253 767 Y C 1.395 177.178 175.900 -0.195 0.000 1.095 767 Y CA -0.743 57.314 58.100 -0.071 0.000 1.283 767 Y CB 0.175 38.648 38.460 0.022 0.000 1.138 767 Y HN 0.020 nan 8.280 nan 0.000 0.522 768 Q N 0.082 119.664 119.800 -0.364 0.000 1.918 768 Q HA -0.412 3.928 4.340 -0.000 0.000 0.390 768 Q C 1.102 176.852 176.000 -0.418 0.000 0.761 768 Q CA 2.198 57.297 55.803 -1.173 0.000 0.885 768 Q CB -1.299 27.024 28.738 -0.690 0.000 3.219 768 Q HN 0.688 nan 8.270 nan 0.000 0.778 769 N N 0.076 118.732 118.700 -0.073 0.000 2.550 769 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 769 N C 0.113 175.702 175.510 0.131 0.000 1.110 769 N CA 0.653 53.815 53.050 0.186 0.000 0.912 769 N CB -0.041 38.532 38.487 0.144 0.000 0.968 769 N HN 0.216 nan 8.380 nan 0.000 0.448 770 R N 1.111 121.664 120.500 0.088 0.000 4.556 770 R HA 0.120 4.460 4.340 -0.000 0.000 0.197 770 R C 1.135 177.336 176.300 -0.165 0.000 1.791 770 R CA -0.248 55.872 56.100 0.034 0.000 1.526 770 R CB -0.016 30.358 30.300 0.124 0.000 1.410 770 R HN 0.358 nan 8.270 nan 0.000 0.826 771 R N 1.207 121.510 120.500 -0.329 0.000 2.091 771 R HA -0.190 4.149 4.340 -0.000 0.000 0.238 771 R C 1.822 177.849 176.300 -0.454 0.000 1.136 771 R CA 1.798 57.432 56.100 -0.777 0.000 0.959 771 R CB -0.086 29.886 30.300 -0.546 0.000 0.856 771 R HN 0.454 nan 8.270 nan 0.000 0.437 772 A N 1.250 123.935 122.820 -0.225 0.000 1.908 772 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 772 A C 1.668 179.174 177.584 -0.131 0.000 1.181 772 A CA 1.978 53.933 52.037 -0.136 0.000 0.627 772 A CB -0.519 18.444 19.000 -0.062 0.000 0.818 772 A HN 0.396 nan 8.150 nan 0.000 0.445 773 D N -1.669 118.670 120.400 -0.102 0.000 2.144 773 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 773 D C 1.729 177.927 176.300 -0.170 0.000 0.978 773 D CA 1.647 55.639 54.000 -0.014 0.000 0.833 773 D CB -0.489 40.417 40.800 0.177 0.000 0.961 773 D HN 0.727 nan 8.370 nan 0.000 0.470 774 H N 0.863 119.498 119.070 -0.726 0.000 2.319 774 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 774 H C 2.145 177.090 175.328 -0.638 0.000 1.092 774 H CA 1.404 56.744 56.048 -1.180 0.000 1.302 774 H CB -0.412 28.445 29.762 -1.508 0.000 1.373 774 H HN 0.041 nan 8.280 nan 0.000 0.497 775 L N 0.014 120.894 121.223 -0.573 0.000 2.083 775 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 775 L C 2.533 179.234 176.870 -0.282 0.000 1.083 775 L CA 1.579 56.124 54.840 -0.492 0.000 0.752 775 L CB -0.418 41.565 42.059 -0.127 0.000 0.899 775 L HN 0.252 nan 8.230 nan 0.000 0.433 776 K N 0.005 120.361 120.400 -0.072 0.000 2.097 776 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 776 K C 1.638 178.302 176.600 0.106 0.000 1.049 776 K CA 1.472 57.849 56.287 0.149 0.000 0.933 776 K CB -0.118 32.434 32.500 0.086 0.000 0.717 776 K HN 0.264 nan 8.250 nan 0.000 0.442 777 D N 0.815 121.154 120.400 -0.103 0.000 2.224 777 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 777 D C 1.767 177.923 176.300 -0.240 0.000 0.965 777 D CA 0.678 54.623 54.000 -0.092 0.000 0.852 777 D CB -0.054 40.738 40.800 -0.014 0.000 0.947 777 D HN 0.116 nan 8.370 nan 0.000 0.494 778 L N -0.656 120.208 121.223 -0.598 0.000 2.187 778 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 778 L C 2.059 178.669 176.870 -0.433 0.000 1.100 778 L CA 0.855 55.219 54.840 -0.792 0.000 0.765 778 L CB -0.414 40.731 42.059 -1.524 0.000 0.904 778 L HN 0.149 nan 8.230 nan 0.000 0.437 779 W N 0.112 121.398 121.300 -0.024 0.000 2.331 779 W HA -0.255 4.406 4.660 0.000 0.000 0.291 779 W C 2.944 179.570 176.519 0.179 0.000 1.214 779 W CA 1.233 58.704 57.345 0.210 0.000 1.228 779 W CB -0.643 28.957 29.460 0.232 0.000 1.135 779 W HN 0.246 nan 8.180 nan 0.000 0.537 780 S N 0.696 116.548 115.700 0.253 0.000 2.474 780 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 780 S C 1.389 176.049 174.600 0.100 0.000 0.997 780 S CA 1.276 59.582 58.200 0.177 0.000 0.949 780 S CB -1.027 62.231 63.200 0.096 0.000 0.766 780 S HN 0.509 nan 8.310 nan 0.000 0.517 781 I N -1.435 119.146 120.570 0.019 0.000 3.974 781 I HA 0.463 4.633 4.170 -0.000 0.000 0.334 781 I C -0.343 175.852 176.117 0.131 0.000 1.437 781 I CA -0.668 60.616 61.300 -0.025 0.000 1.113 781 I CB 0.385 38.237 38.000 -0.247 0.000 1.063 781 I HN -0.076 nan 8.210 nan 0.000 0.400 782 V N 2.631 122.633 119.914 0.145 0.000 2.555 782 V HA 0.106 4.226 4.120 -0.000 0.000 0.286 782 V C -0.069 175.936 176.094 -0.149 0.000 1.044 782 V CA 0.086 62.375 62.300 -0.017 0.000 1.026 782 V CB 1.093 32.764 31.823 -0.252 0.000 0.981 782 V HN 0.266 nan 8.190 nan 0.000 0.480 783 D N 3.913 124.202 120.400 -0.185 0.000 2.456 783 D HA 0.140 4.780 4.640 -0.000 0.000 0.219 783 D C 0.510 176.703 176.300 -0.177 0.000 1.126 783 D CA -0.377 53.566 54.000 -0.096 0.000 0.890 783 D CB 0.589 41.374 40.800 -0.024 0.000 1.025 783 D HN 0.542 nan 8.370 nan 0.000 0.511 784 W N 2.207 123.536 121.300 0.048 0.000 2.468 784 W HA -0.085 4.576 4.660 0.001 0.000 0.262 784 W C 1.665 178.184 176.519 0.000 0.000 1.241 784 W CA 0.001 57.351 57.345 0.009 0.000 1.232 784 W CB 0.289 29.725 29.460 -0.040 0.000 1.124 784 W HN 0.385 nan 8.180 nan 0.000 0.597 785 D N 0.069 120.569 120.400 0.168 0.000 2.117 785 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 785 D C 2.185 178.535 176.300 0.083 0.000 0.982 785 D CA 1.269 55.339 54.000 0.117 0.000 0.828 785 D CB -0.362 40.489 40.800 0.087 0.000 0.967 785 D HN 0.048 nan 8.370 nan 0.000 0.464 786 I N 0.891 121.485 120.570 0.041 0.000 2.202 786 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 786 I C 2.566 178.695 176.117 0.019 0.000 1.091 786 I CA 0.670 61.982 61.300 0.019 0.000 1.368 786 I CB -1.101 36.888 38.000 -0.017 0.000 1.058 786 I HN -0.088 nan 8.210 nan 0.000 0.410 787 V N 0.959 120.859 119.914 -0.024 0.000 2.295 787 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 787 V C 2.439 178.607 176.094 0.124 0.000 1.049 787 V CA 1.725 64.025 62.300 -0.000 0.000 1.024 787 V CB -0.794 30.939 31.823 -0.150 0.000 0.648 787 V HN 0.402 nan 8.190 nan 0.000 0.447 788 E N 0.727 121.032 120.200 0.176 0.000 2.118 788 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 788 E C 2.297 178.997 176.600 0.166 0.000 0.992 788 E CA 1.577 58.088 56.400 0.185 0.000 0.804 788 E CB -0.262 29.536 29.700 0.164 0.000 0.741 788 E HN 0.741 nan 8.360 nan 0.000 0.458 789 S N 0.405 116.176 115.700 0.120 0.000 2.507 789 S HA -0.088 4.381 4.470 -0.000 0.000 0.235 789 S C 1.719 176.379 174.600 0.099 0.000 0.988 789 S CA 0.568 58.825 58.200 0.095 0.000 0.944 789 S CB -0.033 63.208 63.200 0.068 0.000 0.762 789 S HN 0.153 nan 8.310 nan 0.000 0.526 790 R N -1.248 119.326 120.500 0.124 0.000 2.210 790 R HA 0.241 4.581 4.340 -0.000 0.000 0.203 790 R C 0.648 177.058 176.300 0.183 0.000 1.010 790 R CA 0.219 56.395 56.100 0.127 0.000 1.008 790 R CB -0.142 30.232 30.300 0.123 0.000 0.923 790 R HN 0.479 nan 8.270 nan 0.000 0.469 791 Y N 0.000 120.332 120.300 0.053 0.000 2.660 791 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 791 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 791 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 791 Y HN 0.000 nan 8.280 nan 0.000 0.758