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 3a0y_1_A DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTKXXG TGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTP 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 604 M HA 0.000 nan 4.480 nan 0.000 0.227 604 M C 0.000 176.410 176.300 0.183 0.000 1.140 604 M CA 0.000 55.380 55.300 0.132 0.000 0.988 604 M CB 0.000 32.705 32.600 0.174 0.000 1.302 605 E N 0.805 121.137 120.200 0.221 0.000 2.437 605 E HA 0.525 4.874 4.350 -0.001 0.000 0.238 605 E C -1.993 174.765 176.600 0.263 0.000 0.969 605 E CA -0.075 56.447 56.400 0.204 0.000 0.759 605 E CB 0.485 30.248 29.700 0.104 0.000 1.283 605 E HN 0.316 nan 8.360 nan 0.000 0.416 606 F N 2.300 122.290 119.950 0.066 0.000 2.404 606 F HA 0.485 5.011 4.527 -0.001 0.000 0.345 606 F C 0.892 176.767 175.800 0.126 0.000 1.110 606 F CA -0.162 57.903 58.000 0.108 0.000 1.130 606 F CB 1.517 40.560 39.000 0.070 0.000 1.129 606 F HN 0.328 nan 8.300 nan 0.000 0.500 607 T N -0.330 114.385 114.554 0.268 0.000 2.865 607 T HA 0.478 4.827 4.350 -0.001 0.000 0.294 607 T C -1.057 173.801 174.700 0.264 0.000 1.119 607 T CA -1.069 61.183 62.100 0.254 0.000 1.007 607 T CB 2.027 71.040 68.868 0.242 0.000 1.225 607 T HN 0.552 nan 8.240 nan 0.000 0.515 608 E N 0.578 120.896 120.200 0.197 0.000 2.158 608 E HA 0.591 4.940 4.350 -0.001 0.000 0.271 608 E C -1.441 175.246 176.600 0.146 0.000 0.911 608 E CA -0.971 55.468 56.400 0.066 0.000 0.767 608 E CB 0.778 30.503 29.700 0.042 0.000 1.120 608 E HN 0.598 nan 8.360 nan 0.000 0.405 609 F N 1.638 121.616 119.950 0.047 0.000 2.643 609 F HA 0.457 4.983 4.527 -0.001 0.000 0.314 609 F C -0.644 175.186 175.800 0.049 0.000 1.096 609 F CA -1.521 56.505 58.000 0.042 0.000 0.953 609 F CB 0.666 39.685 39.000 0.032 0.000 1.345 609 F HN 0.178 nan 8.300 nan 0.000 0.468 610 N N 2.116 120.983 118.700 0.278 0.000 2.399 610 N HA 0.073 4.812 4.740 -0.001 0.000 0.259 610 N C 0.602 176.312 175.510 0.333 0.000 1.160 610 N CA -0.244 52.923 53.050 0.196 0.000 0.946 610 N CB 1.005 39.588 38.487 0.160 0.000 1.156 610 N HN 0.885 nan 8.380 nan 0.000 0.489 611 L N 4.407 125.759 121.223 0.215 0.000 2.127 611 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 611 L C 1.333 178.366 176.870 0.271 0.000 1.089 611 L CA 1.648 56.670 54.840 0.304 0.000 0.757 611 L CB -0.590 41.561 42.059 0.154 0.000 0.899 611 L HN 0.539 nan 8.230 nan 0.000 0.434 612 N N -0.435 118.415 118.700 0.250 0.000 2.244 612 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 612 N C 1.705 177.376 175.510 0.267 0.000 1.016 612 N CA 0.860 54.106 53.050 0.325 0.000 0.866 612 N CB -0.106 38.579 38.487 0.329 0.000 0.980 612 N HN 0.404 nan 8.380 nan 0.000 0.430 613 E N 0.737 121.066 120.200 0.215 0.000 2.106 613 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 613 E C 1.935 178.607 176.600 0.120 0.000 0.984 613 E CA 0.297 56.795 56.400 0.163 0.000 0.806 613 E CB -0.290 29.494 29.700 0.141 0.000 0.750 613 E HN 0.211 nan 8.360 nan 0.000 0.458 614 L N 1.074 122.375 121.223 0.130 0.000 2.017 614 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 614 L C 2.184 179.083 176.870 0.049 0.000 1.073 614 L CA 1.403 56.280 54.840 0.062 0.000 0.745 614 L CB -0.533 41.570 42.059 0.074 0.000 0.894 614 L HN 0.051 nan 8.230 nan 0.000 0.432 615 I N -0.781 119.810 120.570 0.035 0.000 2.226 615 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 615 I C 2.626 178.692 176.117 -0.084 0.000 1.100 615 I CA 1.302 62.533 61.300 -0.114 0.000 1.374 615 I CB -0.357 37.393 38.000 -0.417 0.000 1.057 615 I HN 0.249 nan 8.210 nan 0.000 0.413 616 R N 0.538 121.048 120.500 0.017 0.000 2.091 616 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 616 R C 2.221 178.599 176.300 0.131 0.000 1.136 616 R CA 1.530 57.712 56.100 0.136 0.000 0.959 616 R CB -0.346 30.070 30.300 0.194 0.000 0.856 616 R HN 0.414 nan 8.270 nan 0.000 0.437 617 E N 0.057 120.302 120.200 0.074 0.000 2.085 617 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 617 E C 1.918 178.534 176.600 0.026 0.000 0.994 617 E CA 1.478 57.898 56.400 0.034 0.000 0.801 617 E CB 0.126 29.828 29.700 0.004 0.000 0.743 617 E HN 0.120 nan 8.360 nan 0.000 0.453 618 V N 0.389 120.338 119.914 0.058 0.000 2.453 618 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 618 V C 1.959 178.149 176.094 0.160 0.000 1.048 618 V CA 1.722 64.091 62.300 0.115 0.000 1.049 618 V CB -0.592 31.309 31.823 0.130 0.000 0.672 618 V HN 0.370 nan 8.190 nan 0.000 0.457 619 Y N 1.241 121.528 120.300 -0.022 0.000 2.128 619 Y HA -0.254 4.296 4.550 -0.001 0.000 0.284 619 Y C 2.369 178.213 175.900 -0.093 0.000 1.154 619 Y CA 1.972 59.983 58.100 -0.148 0.000 1.149 619 Y CB -0.589 37.730 38.460 -0.235 0.000 0.976 619 Y HN 0.052 nan 8.280 nan 0.000 0.505 620 V N 0.782 120.569 119.914 -0.212 0.000 2.332 620 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 620 V C 2.601 178.513 176.094 -0.304 0.000 1.055 620 V CA 2.089 64.213 62.300 -0.292 0.000 1.038 620 V CB -0.926 30.843 31.823 -0.090 0.000 0.651 620 V HN 0.491 nan 8.190 nan 0.000 0.450 621 L N -1.488 119.590 121.223 -0.241 0.000 2.079 621 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 621 L C 2.077 178.637 176.870 -0.518 0.000 1.081 621 L CA 1.777 56.396 54.840 -0.368 0.000 0.752 621 L CB -0.362 41.444 42.059 -0.422 0.000 0.896 621 L HN 0.308 nan 8.230 nan 0.000 0.433 622 F N -1.460 118.311 119.950 -0.300 0.000 2.695 622 F HA 0.035 4.561 4.527 -0.001 0.000 0.303 622 F C 2.221 177.790 175.800 -0.384 0.000 1.091 622 F CA -0.094 57.736 58.000 -0.284 0.000 1.300 622 F CB -0.069 38.796 39.000 -0.224 0.000 1.071 622 F HN 0.007 nan 8.300 nan 0.000 0.578 623 E N 1.589 121.517 120.200 -0.454 0.000 2.065 623 E HA -0.301 4.049 4.350 -0.001 0.000 0.201 623 E C 2.002 178.467 176.600 -0.224 0.000 1.016 623 E CA 1.839 57.914 56.400 -0.542 0.000 0.818 623 E CB -0.139 29.209 29.700 -0.587 0.000 0.749 623 E HN 0.589 nan 8.360 nan 0.000 0.453 624 E N 0.138 120.236 120.200 -0.170 0.000 2.077 624 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 624 E C 2.164 178.733 176.600 -0.052 0.000 0.989 624 E CA 1.497 57.840 56.400 -0.095 0.000 0.800 624 E CB -0.034 29.609 29.700 -0.094 0.000 0.746 624 E HN 0.004 nan 8.360 nan 0.000 0.452 625 K N 0.654 121.032 120.400 -0.037 0.000 2.026 625 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 625 K C 2.009 178.626 176.600 0.027 0.000 1.048 625 K CA 1.323 57.620 56.287 0.016 0.000 0.929 625 K CB -0.234 32.318 32.500 0.087 0.000 0.713 625 K HN 0.148 nan 8.250 nan 0.000 0.439 626 I N 0.310 120.893 120.570 0.022 0.000 2.163 626 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 626 I C 2.676 178.826 176.117 0.055 0.000 1.085 626 I CA 1.422 62.749 61.300 0.046 0.000 1.347 626 I CB -0.283 37.741 38.000 0.040 0.000 1.044 626 I HN 0.223 nan 8.210 nan 0.000 0.408 627 R N 1.185 121.704 120.500 0.032 0.000 2.080 627 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 627 R C 2.385 178.703 176.300 0.031 0.000 1.137 627 R CA 1.802 57.925 56.100 0.040 0.000 0.943 627 R CB -0.189 30.122 30.300 0.019 0.000 0.846 627 R HN 0.199 nan 8.270 nan 0.000 0.431 628 K N -0.037 120.372 120.400 0.016 0.000 2.052 628 K HA -0.199 4.121 4.320 -0.001 0.000 0.215 628 K C 1.841 178.453 176.600 0.021 0.000 1.053 628 K CA 2.328 58.622 56.287 0.013 0.000 0.934 628 K CB -0.078 32.426 32.500 0.006 0.000 0.717 628 K HN 0.265 nan 8.250 nan 0.000 0.450 629 M N -0.034 119.582 119.600 0.028 0.000 2.561 629 M HA 0.001 4.481 4.480 -0.001 0.000 0.238 629 M C 0.205 176.528 176.300 0.038 0.000 1.131 629 M CA 0.053 55.371 55.300 0.029 0.000 1.046 629 M CB 0.109 32.727 32.600 0.030 0.000 1.532 629 M HN 0.164 nan 8.290 nan 0.000 0.497 630 N N 1.726 120.454 118.700 0.047 0.000 2.735 630 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 630 N C -0.887 174.665 175.510 0.071 0.000 1.083 630 N CA 0.421 53.504 53.050 0.056 0.000 0.703 630 N CB -1.182 37.331 38.487 0.044 0.000 1.005 630 N HN 0.422 nan 8.380 nan 0.000 0.550 631 I N 0.237 120.860 120.570 0.087 0.000 2.496 631 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 631 I C 0.687 176.900 176.117 0.160 0.000 1.080 631 I CA -0.358 61.010 61.300 0.112 0.000 1.404 631 I CB 0.526 38.597 38.000 0.118 0.000 1.403 631 I HN 0.178 nan 8.210 nan 0.000 0.539 632 D N 7.171 127.661 120.400 0.149 0.000 2.352 632 D HA 0.090 4.729 4.640 -0.001 0.000 0.245 632 D C -0.968 175.461 176.300 0.214 0.000 1.224 632 D CA 0.034 54.132 54.000 0.162 0.000 0.879 632 D CB 0.210 41.082 40.800 0.120 0.000 1.057 632 D HN 0.187 nan 8.370 nan 0.000 0.491 633 F N 4.385 124.395 119.950 0.100 0.000 2.436 633 F HA 0.444 4.970 4.527 -0.001 0.000 0.340 633 F C -0.897 174.939 175.800 0.059 0.000 1.113 633 F CA -0.965 57.096 58.000 0.101 0.000 1.022 633 F CB 1.043 40.132 39.000 0.149 0.000 1.128 633 F HN 0.349 nan 8.300 nan 0.000 0.466 634 C N 7.810 126.736 119.300 -0.624 0.000 2.547 634 C HA 0.700 5.160 4.460 -0.001 0.000 0.313 634 C C -1.734 172.939 174.990 -0.527 0.000 1.191 634 C CA -0.730 58.059 59.018 -0.381 0.000 1.474 634 C CB 0.369 28.004 27.740 -0.176 0.000 2.081 634 C HN 0.735 nan 8.230 nan 0.000 0.476 635 F N 4.909 124.637 119.950 -0.371 0.000 2.507 635 F HA 0.686 5.213 4.527 -0.001 0.000 0.328 635 F C -0.447 175.282 175.800 -0.118 0.000 1.136 635 F CA -0.680 57.188 58.000 -0.221 0.000 0.930 635 F CB 1.220 40.204 39.000 -0.027 0.000 1.166 635 F HN 0.708 nan 8.300 nan 0.000 0.436 636 E N 3.067 123.101 120.200 -0.277 0.000 2.288 636 E HA 0.534 4.883 4.350 -0.001 0.000 0.268 636 E C -1.230 175.111 176.600 -0.433 0.000 0.885 636 E CA -1.056 55.103 56.400 -0.402 0.000 0.767 636 E CB 2.657 32.239 29.700 -0.196 0.000 1.220 636 E HN 0.579 nan 8.360 nan 0.000 0.427 637 T N 0.080 114.392 114.554 -0.402 0.000 2.883 637 T HA 0.190 4.539 4.350 -0.001 0.000 0.301 637 T C -0.907 173.706 174.700 -0.145 0.000 1.158 637 T CA -0.634 61.327 62.100 -0.232 0.000 1.007 637 T CB 1.100 69.820 68.868 -0.246 0.000 1.186 637 T HN 0.591 nan 8.240 nan 0.000 0.499 638 D N 1.624 121.974 120.400 -0.082 0.000 2.369 638 D HA 0.212 4.851 4.640 -0.001 0.000 0.211 638 D C 0.142 176.414 176.300 -0.045 0.000 1.077 638 D CA -0.101 53.862 54.000 -0.061 0.000 0.842 638 D CB 0.140 40.914 40.800 -0.043 0.000 0.947 638 D HN 0.281 nan 8.370 nan 0.000 0.509 639 N N 0.430 119.106 118.700 -0.041 0.000 2.572 639 N HA 0.056 4.795 4.740 -0.001 0.000 0.287 639 N C 0.352 175.852 175.510 -0.018 0.000 1.136 639 N CA -0.258 52.776 53.050 -0.025 0.000 0.900 639 N CB 1.934 40.415 38.487 -0.011 0.000 1.484 639 N HN -0.145 nan 8.380 nan 0.000 0.526 640 E N 2.365 122.552 120.200 -0.022 0.000 2.049 640 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 640 E C -0.211 176.406 176.600 0.027 0.000 1.007 640 E CA 1.640 58.035 56.400 -0.008 0.000 0.809 640 E CB -0.056 29.639 29.700 -0.010 0.000 0.749 640 E HN 0.603 nan 8.360 nan 0.000 0.450 641 D N 0.087 120.501 120.400 0.023 0.000 2.494 641 D HA 0.081 4.721 4.640 -0.001 0.000 0.217 641 D C -1.137 175.180 176.300 0.029 0.000 1.153 641 D CA -0.371 53.651 54.000 0.036 0.000 0.954 641 D CB -0.159 40.658 40.800 0.028 0.000 1.034 641 D HN 0.123 nan 8.370 nan 0.000 0.518 642 L N 4.441 125.690 121.223 0.043 0.000 2.358 642 L HA 0.336 4.676 4.340 -0.001 0.000 0.274 642 L C 0.032 176.899 176.870 -0.006 0.000 1.136 642 L CA -0.237 54.620 54.840 0.028 0.000 0.970 642 L CB -0.131 41.961 42.059 0.056 0.000 1.314 642 L HN 0.160 nan 8.230 nan 0.000 0.427 643 R N 2.727 123.211 120.500 -0.026 0.000 2.340 643 R HA 0.581 4.920 4.340 -0.001 0.000 0.300 643 R C -1.123 175.098 176.300 -0.131 0.000 1.069 643 R CA -0.302 55.753 56.100 -0.076 0.000 0.984 643 R CB 1.679 31.958 30.300 -0.036 0.000 1.003 643 R HN 0.425 nan 8.270 nan 0.000 0.459 644 V N 2.387 122.124 119.914 -0.296 0.000 2.971 644 V HA 0.203 4.323 4.120 -0.001 0.000 0.309 644 V C -1.194 174.669 176.094 -0.385 0.000 1.130 644 V CA -0.743 61.380 62.300 -0.296 0.000 0.964 644 V CB 2.274 33.921 31.823 -0.293 0.000 1.029 644 V HN 0.817 nan 8.190 nan 0.000 0.427 645 E N 4.029 124.155 120.200 -0.124 0.000 2.115 645 E HA 0.747 5.097 4.350 -0.001 0.000 0.282 645 E C -0.533 176.112 176.600 0.075 0.000 0.987 645 E CA 0.106 56.521 56.400 0.024 0.000 0.797 645 E CB 1.337 31.143 29.700 0.177 0.000 1.086 645 E HN 1.082 nan 8.360 nan 0.000 0.397 646 A N 4.127 126.909 122.820 -0.064 0.000 2.566 646 A HA 0.224 4.544 4.320 -0.001 0.000 0.290 646 A C -1.506 175.838 177.584 -0.399 0.000 1.071 646 A CA -0.857 50.993 52.037 -0.311 0.000 0.658 646 A CB 1.415 20.408 19.000 -0.013 0.000 1.285 646 A HN 0.647 nan 8.150 nan 0.000 0.427 647 D N 0.511 120.645 120.400 -0.444 0.000 2.374 647 D HA 0.157 4.797 4.640 -0.001 0.000 0.240 647 D C 1.163 177.453 176.300 -0.017 0.000 1.229 647 D CA -0.175 53.706 54.000 -0.199 0.000 0.895 647 D CB 0.694 41.415 40.800 -0.132 0.000 1.046 647 D HN 0.591 nan 8.370 nan 0.000 0.498 648 R N 2.231 122.685 120.500 -0.076 0.000 2.091 648 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 648 R C 1.508 177.657 176.300 -0.252 0.000 1.136 648 R CA 1.695 57.554 56.100 -0.401 0.000 0.959 648 R CB 0.115 29.928 30.300 -0.812 0.000 0.856 648 R HN 0.375 nan 8.270 nan 0.000 0.437 649 T N 0.753 115.216 114.554 -0.152 0.000 2.746 649 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 649 T C 1.770 176.427 174.700 -0.073 0.000 1.039 649 T CA 0.985 63.023 62.100 -0.103 0.000 1.142 649 T CB -0.068 68.762 68.868 -0.065 0.000 0.866 649 T HN 0.223 nan 8.240 nan 0.000 0.444 650 R N 0.810 121.285 120.500 -0.042 0.000 2.075 650 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 650 R C 2.328 178.578 176.300 -0.084 0.000 1.126 650 R CA 0.779 56.867 56.100 -0.020 0.000 0.963 650 R CB -0.815 29.529 30.300 0.074 0.000 0.858 650 R HN 0.372 nan 8.270 nan 0.000 0.435 651 I N 1.225 121.724 120.570 -0.119 0.000 2.315 651 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 651 I C 2.350 178.409 176.117 -0.098 0.000 1.117 651 I CA 1.033 62.230 61.300 -0.171 0.000 1.404 651 I CB -0.885 37.075 38.000 -0.068 0.000 1.071 651 I HN 0.161 nan 8.210 nan 0.000 0.419 652 K N 0.955 121.306 120.400 -0.082 0.000 2.032 652 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 652 K C 2.127 178.707 176.600 -0.034 0.000 1.048 652 K CA 1.529 57.783 56.287 -0.054 0.000 0.927 652 K CB -0.003 32.447 32.500 -0.082 0.000 0.712 652 K HN 0.353 nan 8.250 nan 0.000 0.441 653 Q N -0.035 119.735 119.800 -0.049 0.000 2.077 653 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 653 Q C 2.139 178.111 176.000 -0.047 0.000 0.989 653 Q CA 1.868 57.648 55.803 -0.037 0.000 0.853 653 Q CB -0.116 28.599 28.738 -0.039 0.000 0.907 653 Q HN 0.172 nan 8.270 nan 0.000 0.418 654 V N 1.193 121.050 119.914 -0.094 0.000 2.287 654 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 654 V C 2.251 178.313 176.094 -0.052 0.000 1.053 654 V CA 1.685 63.908 62.300 -0.129 0.000 1.027 654 V CB -0.572 31.058 31.823 -0.322 0.000 0.646 654 V HN 0.338 nan 8.190 nan 0.000 0.447 655 L N -0.776 120.446 121.223 -0.002 0.000 2.017 655 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 655 L C 2.370 179.263 176.870 0.038 0.000 1.073 655 L CA 1.714 56.596 54.840 0.069 0.000 0.745 655 L CB -0.520 41.596 42.059 0.096 0.000 0.894 655 L HN 0.264 nan 8.230 nan 0.000 0.432 656 I N -0.100 120.509 120.570 0.065 0.000 2.163 656 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 656 I C 2.289 178.432 176.117 0.043 0.000 1.085 656 I CA 1.652 63.044 61.300 0.153 0.000 1.347 656 I CB -0.396 37.707 38.000 0.171 0.000 1.044 656 I HN 0.347 nan 8.210 nan 0.000 0.408 657 N N 1.000 119.695 118.700 -0.009 0.000 2.069 657 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 657 N C 1.855 177.279 175.510 -0.142 0.000 1.031 657 N CA 1.361 54.371 53.050 -0.067 0.000 0.852 657 N CB -0.117 38.321 38.487 -0.081 0.000 1.018 657 N HN 0.214 nan 8.380 nan 0.000 0.423 658 L N -0.592 120.551 121.223 -0.133 0.000 2.093 658 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 658 L C 2.116 178.875 176.870 -0.184 0.000 1.085 658 L CA 0.614 55.351 54.840 -0.172 0.000 0.755 658 L CB -0.372 41.656 42.059 -0.052 0.000 0.904 658 L HN 0.110 nan 8.230 nan 0.000 0.435 659 V N 0.427 120.209 119.914 -0.220 0.000 2.358 659 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 659 V C 2.576 178.337 176.094 -0.555 0.000 1.047 659 V CA 2.004 64.079 62.300 -0.376 0.000 1.035 659 V CB -0.686 30.834 31.823 -0.505 0.000 0.658 659 V HN 0.637 nan 8.190 nan 0.000 0.452 660 Q N 0.231 119.693 119.800 -0.563 0.000 2.124 660 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 660 Q C 1.894 177.774 176.000 -0.200 0.000 0.977 660 Q CA 2.005 57.591 55.803 -0.362 0.000 0.850 660 Q CB -0.523 28.191 28.738 -0.039 0.000 0.901 660 Q HN 0.529 nan 8.270 nan 0.000 0.429 661 N N 1.494 120.079 118.700 -0.191 0.000 2.120 661 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 661 N C 1.831 177.254 175.510 -0.147 0.000 1.024 661 N CA 1.699 54.648 53.050 -0.167 0.000 0.852 661 N CB -0.558 37.783 38.487 -0.243 0.000 1.003 661 N HN 0.478 nan 8.380 nan 0.000 0.424 662 A N 1.026 123.749 122.820 -0.161 0.000 1.902 662 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 662 A C 2.337 179.851 177.584 -0.116 0.000 1.181 662 A CA 0.971 52.932 52.037 -0.127 0.000 0.623 662 A CB -0.659 18.280 19.000 -0.100 0.000 0.818 662 A HN 0.225 nan 8.150 nan 0.000 0.443 663 I N -0.541 119.951 120.570 -0.131 0.000 2.202 663 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 663 I C 2.503 178.584 176.117 -0.059 0.000 1.091 663 I CA 1.600 62.850 61.300 -0.084 0.000 1.368 663 I CB -0.494 37.448 38.000 -0.096 0.000 1.058 663 I HN 0.419 nan 8.210 nan 0.000 0.410 664 E N 0.953 121.115 120.200 -0.063 0.000 2.085 664 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 664 E C 2.295 178.868 176.600 -0.044 0.000 0.994 664 E CA 1.480 57.855 56.400 -0.042 0.000 0.801 664 E CB -0.213 29.462 29.700 -0.041 0.000 0.743 664 E HN 0.538 nan 8.360 nan 0.000 0.453 665 A N 0.351 123.135 122.820 -0.061 0.000 1.929 665 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 665 A C 2.314 179.855 177.584 -0.073 0.000 1.176 665 A CA 1.668 53.669 52.037 -0.060 0.000 0.628 665 A CB -0.555 18.405 19.000 -0.066 0.000 0.816 665 A HN 0.219 nan 8.150 nan 0.000 0.444 666 T N -1.464 113.036 114.554 -0.090 0.000 2.942 666 T HA 0.363 4.713 4.350 -0.001 0.000 0.265 666 T C 1.139 175.807 174.700 -0.054 0.000 1.062 666 T CA 1.810 63.851 62.100 -0.100 0.000 1.139 666 T CB -0.695 68.097 68.868 -0.127 0.000 0.883 666 T HN 1.652 nan 8.240 nan 0.000 0.468 667 G N 0.923 109.702 108.800 -0.035 0.000 2.750 667 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.228 667 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.228 667 G C -0.724 174.174 174.900 -0.003 0.000 1.367 667 G CA -0.369 44.721 45.100 -0.016 0.000 0.871 667 G HN 0.575 nan 8.290 nan 0.000 0.560 668 E N 1.150 121.352 120.200 0.004 0.000 2.384 668 E HA 0.294 4.643 4.350 -0.001 0.000 0.266 668 E C 0.778 177.388 176.600 0.017 0.000 1.012 668 E CA 0.351 56.759 56.400 0.013 0.000 0.901 668 E CB 0.177 29.885 29.700 0.012 0.000 0.967 668 E HN 0.568 nan 8.360 nan 0.000 0.435 669 N N 0.503 119.219 118.700 0.028 0.000 2.800 669 N HA -0.149 4.591 4.740 -0.001 0.000 0.250 669 N C 0.100 175.631 175.510 0.036 0.000 1.078 669 N CA 1.063 54.134 53.050 0.035 0.000 0.804 669 N CB -1.548 36.957 38.487 0.030 0.000 1.135 669 N HN 0.655 nan 8.380 nan 0.000 0.565 670 G N -0.361 108.455 108.800 0.028 0.000 2.516 670 G HA2 0.526 4.485 3.960 -0.001 0.000 0.276 670 G HA3 0.526 4.485 3.960 -0.001 0.000 0.276 670 G C -0.141 174.784 174.900 0.042 0.000 1.390 670 G CA -0.252 44.855 45.100 0.011 0.000 1.050 670 G HN 0.191 nan 8.290 nan 0.000 0.519 671 K N -0.874 119.532 120.400 0.010 0.000 2.501 671 K HA 0.531 4.850 4.320 -0.001 0.000 0.252 671 K C -1.325 175.287 176.600 0.019 0.000 0.934 671 K CA -0.399 55.942 56.287 0.091 0.000 0.797 671 K CB 2.618 35.260 32.500 0.236 0.000 1.270 671 K HN 0.303 nan 8.250 nan 0.000 0.431 672 I N 2.035 122.677 120.570 0.120 0.000 2.533 672 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 672 I C -1.003 175.128 176.117 0.024 0.000 1.056 672 I CA -0.763 60.590 61.300 0.087 0.000 1.057 672 I CB 2.258 40.348 38.000 0.150 0.000 1.240 672 I HN 0.415 nan 8.210 nan 0.000 0.423 673 K N 7.117 127.613 120.400 0.160 0.000 2.426 673 K HA 0.657 4.976 4.320 -0.001 0.000 0.254 673 K C -1.546 175.038 176.600 -0.028 0.000 0.936 673 K CA -0.502 55.768 56.287 -0.027 0.000 0.801 673 K CB 1.732 34.263 32.500 0.052 0.000 1.139 673 K HN 0.547 nan 8.250 nan 0.000 0.424 674 I N 3.515 124.002 120.570 -0.138 0.000 2.377 674 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 674 I C -0.020 176.186 176.117 0.148 0.000 0.987 674 I CA -0.779 60.526 61.300 0.009 0.000 1.185 674 I CB 1.971 39.952 38.000 -0.031 0.000 1.341 674 I HN 0.674 nan 8.210 nan 0.000 0.455 675 T N 1.801 116.410 114.554 0.091 0.000 2.861 675 T HA 0.654 5.004 4.350 -0.001 0.000 0.287 675 T C -0.404 174.341 174.700 0.076 0.000 1.003 675 T CA -0.732 61.418 62.100 0.082 0.000 0.977 675 T CB 1.733 70.590 68.868 -0.018 0.000 0.996 675 T HN 0.605 nan 8.240 nan 0.000 0.448 676 S N 2.081 117.854 115.700 0.122 0.000 2.500 676 S HA 0.744 5.213 4.470 -0.001 0.000 0.301 676 S C -1.034 173.575 174.600 0.015 0.000 1.092 676 S CA -0.889 57.355 58.200 0.073 0.000 1.030 676 S CB 1.633 64.954 63.200 0.201 0.000 1.031 676 S HN 0.861 nan 8.310 nan 0.000 0.483 677 E N 0.995 121.189 120.200 -0.010 0.000 2.275 677 E HA 0.289 4.639 4.350 -0.001 0.000 0.270 677 E C -1.909 174.696 176.600 0.009 0.000 0.882 677 E CA -0.687 55.709 56.400 -0.006 0.000 0.758 677 E CB 1.863 31.557 29.700 -0.011 0.000 1.195 677 E HN 0.657 nan 8.360 nan 0.000 0.419 678 D N 3.437 123.847 120.400 0.016 0.000 2.347 678 D HA 0.190 4.829 4.640 -0.001 0.000 0.235 678 D C -0.316 176.017 176.300 0.054 0.000 1.149 678 D CA -0.111 53.907 54.000 0.031 0.000 0.850 678 D CB 0.768 41.579 40.800 0.018 0.000 1.061 678 D HN 0.482 nan 8.370 nan 0.000 0.487 679 M N 4.309 123.958 119.600 0.083 0.000 2.869 679 M HA 0.091 4.571 4.480 -0.001 0.000 0.338 679 M C -0.320 176.121 176.300 0.235 0.000 1.227 679 M CA -0.647 54.729 55.300 0.126 0.000 0.946 679 M CB 0.420 33.075 32.600 0.093 0.000 1.299 679 M HN 0.464 nan 8.290 nan 0.000 0.518 680 Y N 0.350 120.658 120.300 0.013 0.000 2.824 680 Y HA -0.420 4.129 4.550 -0.001 0.000 0.470 680 Y C 1.606 177.517 175.900 0.018 0.000 1.195 680 Y CA 2.437 60.545 58.100 0.013 0.000 2.608 680 Y CB -1.482 36.986 38.460 0.012 0.000 1.174 680 Y HN 0.382 nan 8.280 nan 0.000 0.611 681 T N 0.707 115.422 114.554 0.268 0.000 3.086 681 T HA 0.381 4.730 4.350 -0.001 0.000 0.250 681 T C 0.154 174.908 174.700 0.091 0.000 1.074 681 T CA 0.554 62.732 62.100 0.130 0.000 0.988 681 T CB -0.000 68.861 68.868 -0.012 0.000 0.988 681 T HN 0.745 nan 8.240 nan 0.000 0.530 682 K N 0.066 120.526 120.400 0.100 0.000 2.579 682 K HA 0.647 4.967 4.320 -0.001 0.000 0.284 682 K C -1.469 175.181 176.600 0.084 0.000 0.990 682 K CA -1.158 55.183 56.287 0.091 0.000 0.880 682 K CB 2.016 34.569 32.500 0.088 0.000 1.488 682 K HN 0.038 nan 8.250 nan 0.000 0.425 683 V N -1.684 118.276 119.914 0.077 0.000 2.769 683 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 683 V C -0.770 175.338 176.094 0.023 0.000 1.061 683 V CA -0.923 61.404 62.300 0.046 0.000 0.931 683 V CB 1.719 33.562 31.823 0.034 0.000 1.010 683 V HN 0.921 nan 8.190 nan 0.000 0.433 684 R N 2.302 122.781 120.500 -0.035 0.000 2.534 684 R HA 0.822 5.162 4.340 -0.001 0.000 0.301 684 R C -1.986 174.156 176.300 -0.264 0.000 0.961 684 R CA -0.516 55.508 56.100 -0.126 0.000 0.871 684 R CB 2.272 32.542 30.300 -0.050 0.000 1.170 684 R HN 0.761 nan 8.270 nan 0.000 0.446 685 V N 2.824 122.386 119.914 -0.586 0.000 2.540 685 V HA 0.437 4.557 4.120 -0.001 0.000 0.302 685 V C -0.631 175.148 176.094 -0.525 0.000 1.035 685 V CA -0.652 61.276 62.300 -0.620 0.000 0.873 685 V CB 2.047 33.260 31.823 -1.017 0.000 0.992 685 V HN 0.811 nan 8.190 nan 0.000 0.428 686 S N 3.286 118.830 115.700 -0.260 0.000 2.502 686 S HA 0.706 5.175 4.470 -0.001 0.000 0.304 686 S C -0.592 173.983 174.600 -0.041 0.000 1.097 686 S CA -0.605 57.498 58.200 -0.161 0.000 1.045 686 S CB 1.898 65.026 63.200 -0.120 0.000 1.019 686 S HN 0.451 nan 8.310 nan 0.000 0.481 687 V N 3.528 123.464 119.914 0.037 0.000 2.376 687 V HA 0.438 4.557 4.120 -0.001 0.000 0.287 687 V C -0.907 175.299 176.094 0.187 0.000 1.015 687 V CA -0.663 61.699 62.300 0.103 0.000 0.834 687 V CB 0.790 32.673 31.823 0.099 0.000 1.001 687 V HN 0.942 nan 8.190 nan 0.000 0.428 688 W N 7.224 128.516 121.300 -0.015 0.000 2.606 688 W HA 0.693 5.353 4.660 -0.000 0.000 0.332 688 W C -0.402 176.118 176.519 0.002 0.000 1.052 688 W CA -0.365 56.975 57.345 -0.008 0.000 1.223 688 W CB 1.477 30.911 29.460 -0.043 0.000 1.383 688 W HN 0.656 nan 8.180 nan 0.000 0.524 689 N N 3.322 121.455 118.700 -0.945 0.000 2.235 689 N HA 0.335 5.075 4.740 -0.001 0.000 0.293 689 N C -1.189 173.346 175.510 -1.626 0.000 1.083 689 N CA -0.652 51.756 53.050 -1.069 0.000 0.801 689 N CB 1.663 39.883 38.487 -0.445 0.000 1.559 689 N HN 0.419 nan 8.380 nan 0.000 0.472 690 S N 0.265 115.147 115.700 -1.365 0.000 2.562 690 S HA 0.661 5.131 4.470 -0.001 0.000 0.281 690 S C 0.734 175.117 174.600 -0.362 0.000 1.333 690 S CA 0.404 58.206 58.200 -0.665 0.000 1.052 690 S CB 0.580 63.640 63.200 -0.232 0.000 0.884 690 S HN 1.185 nan 8.310 nan 0.000 0.506 691 G N 1.315 109.990 108.800 -0.208 0.000 2.352 691 G HA2 0.363 4.323 3.960 -0.001 0.000 0.283 691 G HA3 0.363 4.323 3.960 -0.001 0.000 0.283 691 G C -3.520 171.338 174.900 -0.070 0.000 1.308 691 G CA -0.774 44.253 45.100 -0.122 0.000 0.892 691 G HN 0.689 nan 8.290 nan 0.000 0.504 692 P HA 0.346 nan 4.420 nan 0.000 0.275 692 P C -2.478 174.815 177.300 -0.012 0.000 1.228 692 P CA -0.860 62.232 63.100 -0.014 0.000 0.786 692 P CB 0.691 32.390 31.700 -0.002 0.000 0.927 693 P HA 0.209 nan 4.420 nan 0.000 0.276 693 P C -0.069 177.234 177.300 0.004 0.000 1.244 693 P CA -0.276 62.825 63.100 0.002 0.000 0.801 693 P CB 0.612 32.320 31.700 0.013 0.000 1.006 694 I N 2.689 123.254 120.570 -0.009 0.000 2.452 694 I HA 0.137 4.306 4.170 -0.001 0.000 0.287 694 I C -1.944 174.173 176.117 -0.000 0.000 1.079 694 I CA -2.422 58.871 61.300 -0.011 0.000 1.387 694 I CB -0.495 37.480 38.000 -0.042 0.000 1.404 694 I HN 0.159 nan 8.210 nan 0.000 0.522 695 P HA 0.001 nan 4.420 nan 0.000 0.266 695 P C 0.793 178.103 177.300 0.016 0.000 1.195 695 P CA 0.084 63.196 63.100 0.020 0.000 0.768 695 P CB 0.811 32.531 31.700 0.033 0.000 0.838 696 E N 3.375 123.587 120.200 0.020 0.000 2.118 696 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 696 E C 1.473 178.089 176.600 0.026 0.000 0.992 696 E CA 1.585 57.998 56.400 0.022 0.000 0.804 696 E CB -0.332 29.382 29.700 0.022 0.000 0.741 696 E HN 0.513 nan 8.360 nan 0.000 0.458 697 E N 0.128 120.346 120.200 0.029 0.000 2.478 697 E HA -0.148 4.201 4.350 -0.001 0.000 0.198 697 E C 1.454 178.075 176.600 0.036 0.000 1.046 697 E CA 0.656 57.077 56.400 0.034 0.000 0.870 697 E CB -0.106 29.617 29.700 0.038 0.000 0.818 697 E HN 0.404 nan 8.360 nan 0.000 0.527 698 L N 0.100 121.335 121.223 0.019 0.000 2.766 698 L HA 0.175 4.514 4.340 -0.001 0.000 0.242 698 L C 1.925 178.773 176.870 -0.037 0.000 1.136 698 L CA -0.311 54.516 54.840 -0.022 0.000 0.933 698 L CB 0.160 42.183 42.059 -0.060 0.000 1.241 698 L HN -0.121 nan 8.230 nan 0.000 0.522 699 K N 0.725 121.139 120.400 0.023 0.000 2.074 699 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 699 K C 1.646 178.361 176.600 0.192 0.000 1.048 699 K CA 1.373 57.708 56.287 0.081 0.000 0.926 699 K CB 0.175 32.723 32.500 0.080 0.000 0.713 699 K HN 0.303 nan 8.250 nan 0.000 0.444 700 E N 0.417 120.711 120.200 0.156 0.000 2.166 700 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 700 E C 1.932 178.665 176.600 0.222 0.000 0.967 700 E CA 0.500 57.033 56.400 0.222 0.000 0.840 700 E CB 0.082 29.857 29.700 0.124 0.000 0.795 700 E HN 0.263 nan 8.360 nan 0.000 0.470 701 K N 1.202 121.662 120.400 0.099 0.000 2.147 701 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 701 K C 2.290 178.847 176.600 -0.071 0.000 1.049 701 K CA 1.265 57.595 56.287 0.072 0.000 0.936 701 K CB -0.424 32.125 32.500 0.082 0.000 0.722 701 K HN 0.230 nan 8.250 nan 0.000 0.446 702 I N -2.213 118.136 120.570 -0.368 0.000 2.700 702 I HA -0.172 3.997 4.170 -0.001 0.000 0.261 702 I C 1.094 176.954 176.117 -0.428 0.000 1.219 702 I CA 1.281 62.078 61.300 -0.840 0.000 1.463 702 I CB -0.367 37.087 38.000 -0.910 0.000 1.092 702 I HN -0.078 nan 8.210 nan 0.000 0.452 703 F N 1.258 121.193 119.950 -0.026 0.000 2.765 703 F HA 0.230 4.757 4.527 -0.001 0.000 0.302 703 F C 1.665 177.519 175.800 0.090 0.000 1.111 703 F CA -0.087 57.947 58.000 0.057 0.000 1.359 703 F CB -0.135 38.914 39.000 0.082 0.000 1.097 703 F HN 0.012 nan 8.300 nan 0.000 0.577 704 S N 1.921 117.770 115.700 0.249 0.000 2.565 704 S HA 0.155 4.625 4.470 -0.001 0.000 0.276 704 S C -1.220 173.511 174.600 0.218 0.000 1.326 704 S CA -1.452 56.902 58.200 0.256 0.000 1.045 704 S CB 0.904 64.278 63.200 0.291 0.000 0.918 704 S HN -0.089 nan 8.310 nan 0.000 0.505 705 P HA -0.008 nan 4.420 nan 0.000 0.228 705 P C 0.461 177.626 177.300 -0.225 0.000 1.151 705 P CA 0.983 64.052 63.100 -0.051 0.000 0.770 705 P CB -0.103 31.509 31.700 -0.147 0.000 0.786 706 F N -1.949 118.068 119.950 0.111 0.000 2.765 706 F HA 0.216 4.743 4.527 -0.001 0.000 0.302 706 F C 1.078 176.942 175.800 0.106 0.000 1.111 706 F CA -0.459 57.592 58.000 0.085 0.000 1.359 706 F CB -0.373 38.670 39.000 0.072 0.000 1.097 706 F HN -0.211 nan 8.300 nan 0.000 0.577 707 F N 2.215 122.230 119.950 0.109 0.000 2.467 707 F HA 0.386 4.913 4.527 -0.000 0.000 0.362 707 F C 0.499 176.306 175.800 0.012 0.000 1.090 707 F CA -0.570 57.467 58.000 0.062 0.000 1.202 707 F CB 0.256 39.279 39.000 0.038 0.000 1.113 707 F HN -0.060 nan 8.300 nan 0.000 0.541 708 T N 1.766 115.849 114.554 -0.786 0.000 2.883 708 T HA 0.769 5.118 4.350 -0.001 0.000 0.296 708 T C -0.291 173.937 174.700 -0.788 0.000 1.117 708 T CA -0.421 61.310 62.100 -0.614 0.000 1.006 708 T CB 1.620 70.324 68.868 -0.274 0.000 1.191 708 T HN 0.738 nan 8.240 nan 0.000 0.508 709 T N -1.249 113.036 114.554 -0.449 0.000 2.888 709 T HA 0.663 5.012 4.350 -0.001 0.000 0.288 709 T C -0.311 174.297 174.700 -0.155 0.000 1.063 709 T CA -1.032 60.904 62.100 -0.275 0.000 1.010 709 T CB 1.918 70.689 68.868 -0.161 0.000 1.214 709 T HN 0.758 nan 8.240 nan 0.000 0.533 714 T N -0.292 114.206 114.554 -0.092 0.000 3.044 714 T HA 0.529 4.879 4.350 -0.001 0.000 0.260 714 T C 1.209 175.858 174.700 -0.085 0.000 1.019 714 T CA 1.585 63.633 62.100 -0.087 0.000 0.921 714 T CB -0.195 68.633 68.868 -0.066 0.000 1.053 714 T HN 1.904 nan 8.240 nan 0.000 0.533 715 G N 0.996 109.740 108.800 -0.093 0.000 2.610 715 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.304 715 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.304 715 G C -0.118 174.793 174.900 0.019 0.000 1.309 715 G CA -0.298 44.791 45.100 -0.019 0.000 0.906 715 G HN 0.194 nan 8.290 nan 0.000 0.521 716 L N 1.615 122.889 121.223 0.084 0.000 2.653 716 L HA 0.308 4.648 4.340 -0.001 0.000 0.231 716 L C 2.337 179.157 176.870 -0.083 0.000 1.153 716 L CA 1.804 56.635 54.840 -0.014 0.000 0.933 716 L CB -0.835 41.200 42.059 -0.040 0.000 1.175 716 L HN 2.287 nan 8.230 nan 0.000 0.473 717 G N 0.317 109.089 108.800 -0.047 0.000 2.184 717 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 717 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 717 G C 1.081 175.950 174.900 -0.052 0.000 0.975 717 G CA 0.614 45.682 45.100 -0.053 0.000 0.642 717 G HN 0.397 nan 8.290 nan 0.000 0.536 718 L N 1.372 122.549 121.223 -0.077 0.000 2.217 718 L HA 0.015 4.355 4.340 -0.001 0.000 0.211 718 L C 3.060 180.011 176.870 0.137 0.000 1.107 718 L CA 1.742 56.544 54.840 -0.063 0.000 0.783 718 L CB -0.409 41.421 42.059 -0.383 0.000 0.919 718 L HN 0.510 nan 8.230 nan 0.000 0.442 719 S N 0.282 116.048 115.700 0.110 0.000 2.368 719 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 719 S C 1.906 176.571 174.600 0.110 0.000 1.029 719 S CA 0.901 59.191 58.200 0.150 0.000 0.988 719 S CB -0.546 62.715 63.200 0.102 0.000 0.838 719 S HN 0.371 nan 8.310 nan 0.000 0.462 720 I N 1.195 121.800 120.570 0.059 0.000 2.353 720 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 720 I C 2.510 178.651 176.117 0.041 0.000 1.119 720 I CA 0.630 61.954 61.300 0.039 0.000 1.417 720 I CB -0.590 37.416 38.000 0.011 0.000 1.078 720 I HN 0.409 nan 8.210 nan 0.000 0.421 721 C N 0.391 119.716 119.300 0.041 0.000 2.413 721 C HA -0.169 4.291 4.460 -0.001 0.000 0.276 721 C C 2.963 177.999 174.990 0.077 0.000 1.248 721 C CA 0.822 59.857 59.018 0.028 0.000 1.742 721 C CB -1.173 26.584 27.740 0.027 0.000 2.017 721 C HN 0.459 nan 8.230 nan 0.000 0.481 722 R N 1.402 122.005 120.500 0.171 0.000 2.083 722 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 722 R C 2.310 178.666 176.300 0.095 0.000 1.137 722 R CA 1.861 58.049 56.100 0.147 0.000 0.951 722 R CB -0.436 29.980 30.300 0.193 0.000 0.851 722 R HN 0.572 nan 8.270 nan 0.000 0.434 723 K N 0.479 120.934 120.400 0.091 0.000 2.032 723 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 723 K C 2.163 178.816 176.600 0.088 0.000 1.048 723 K CA 1.780 58.114 56.287 0.079 0.000 0.927 723 K CB -0.180 32.360 32.500 0.067 0.000 0.712 723 K HN 0.197 nan 8.250 nan 0.000 0.441 724 I N 1.146 121.761 120.570 0.076 0.000 2.179 724 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 724 I C 2.254 178.474 176.117 0.172 0.000 1.088 724 I CA 0.860 62.228 61.300 0.112 0.000 1.357 724 I CB -0.228 37.786 38.000 0.025 0.000 1.051 724 I HN 0.212 nan 8.210 nan 0.000 0.409 725 I N 0.535 121.132 120.570 0.046 0.000 2.233 725 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 725 I C 2.427 178.629 176.117 0.142 0.000 1.093 725 I CA 1.730 63.049 61.300 0.032 0.000 1.380 725 I CB -1.152 36.829 38.000 -0.033 0.000 1.067 725 I HN 0.321 nan 8.210 nan 0.000 0.413 726 E N 0.373 120.643 120.200 0.115 0.000 2.057 726 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 726 E C 1.659 178.322 176.600 0.104 0.000 0.969 726 E CA 0.833 57.296 56.400 0.106 0.000 0.812 726 E CB 0.097 29.839 29.700 0.070 0.000 0.777 726 E HN 0.371 nan 8.360 nan 0.000 0.455 727 D N 0.867 121.324 120.400 0.095 0.000 2.120 727 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 727 D C 1.690 178.037 176.300 0.078 0.000 0.972 727 D CA 0.971 55.016 54.000 0.075 0.000 0.837 727 D CB -0.035 40.803 40.800 0.063 0.000 0.989 727 D HN 0.141 nan 8.370 nan 0.000 0.469 728 E N -0.732 119.534 120.200 0.109 0.000 2.158 728 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 728 E C 1.018 177.601 176.600 -0.028 0.000 0.982 728 E CA 0.726 57.160 56.400 0.056 0.000 0.823 728 E CB 0.113 29.863 29.700 0.084 0.000 0.766 728 E HN 0.409 nan 8.360 nan 0.000 0.468 729 H N -1.645 117.533 119.070 0.180 0.000 2.893 729 H HA 0.261 4.816 4.556 -0.001 0.000 0.270 729 H C 0.821 176.247 175.328 0.163 0.000 1.095 729 H CA 0.406 56.592 56.048 0.229 0.000 1.186 729 H CB 1.514 31.370 29.762 0.158 0.000 1.562 729 H HN 0.218 nan 8.280 nan 0.000 0.536 730 G N 0.697 109.614 108.800 0.194 0.000 2.198 730 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 730 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 730 G C 0.700 175.686 174.900 0.144 0.000 1.025 730 G CA 0.363 45.543 45.100 0.134 0.000 0.769 730 G HN 0.734 nan 8.290 nan 0.000 0.507 731 G N -1.229 107.676 108.800 0.175 0.000 2.782 731 G HA2 0.703 4.662 3.960 -0.001 0.000 0.201 731 G HA3 0.703 4.662 3.960 -0.001 0.000 0.201 731 G C -0.316 174.683 174.900 0.166 0.000 1.374 731 G CA -0.474 44.733 45.100 0.179 0.000 1.039 731 G HN 0.331 nan 8.290 nan 0.000 0.576 732 K N -0.626 119.910 120.400 0.227 0.000 2.502 732 K HA 0.514 4.834 4.320 -0.001 0.000 0.257 732 K C -1.785 175.032 176.600 0.361 0.000 0.938 732 K CA -0.514 55.926 56.287 0.255 0.000 0.819 732 K CB 2.882 35.554 32.500 0.286 0.000 1.333 732 K HN 0.395 nan 8.250 nan 0.000 0.434 733 I N 2.671 123.420 120.570 0.298 0.000 2.619 733 I HA 0.592 4.762 4.170 -0.001 0.000 0.292 733 I C -1.825 174.466 176.117 0.290 0.000 1.100 733 I CA -0.514 60.963 61.300 0.294 0.000 1.043 733 I CB 1.373 39.508 38.000 0.225 0.000 1.239 733 I HN 0.808 nan 8.210 nan 0.000 0.420 734 W N 4.771 126.115 121.300 0.073 0.000 2.961 734 W HA 0.746 5.406 4.660 -0.001 0.000 0.368 734 W C -1.917 174.676 176.519 0.123 0.000 1.213 734 W CA -0.820 56.544 57.345 0.031 0.000 1.173 734 W CB 1.067 30.505 29.460 -0.035 0.000 1.487 734 W HN 0.498 nan 8.180 nan 0.000 0.585 735 T N 0.665 115.327 114.554 0.181 0.000 2.906 735 T HA 0.601 4.950 4.350 -0.001 0.000 0.295 735 T C -1.465 173.218 174.700 -0.028 0.000 1.061 735 T CA -0.385 61.555 62.100 -0.267 0.000 1.000 735 T CB 1.649 70.124 68.868 -0.654 0.000 1.103 735 T HN 0.590 nan 8.240 nan 0.000 0.486 736 E N 2.234 122.359 120.200 -0.125 0.000 2.356 736 E HA 0.376 4.725 4.350 -0.001 0.000 0.275 736 E C -1.114 175.473 176.600 -0.023 0.000 0.904 736 E CA -1.144 55.262 56.400 0.009 0.000 0.757 736 E CB 1.375 31.134 29.700 0.099 0.000 1.232 736 E HN 0.482 nan 8.360 nan 0.000 0.442 737 N N 2.419 121.129 118.700 0.016 0.000 2.422 737 N HA 0.320 5.060 4.740 -0.001 0.000 0.264 737 N C -0.836 174.728 175.510 0.090 0.000 1.063 737 N CA -0.051 53.024 53.050 0.041 0.000 0.959 737 N CB 0.811 39.316 38.487 0.030 0.000 1.087 737 N HN 0.301 nan 8.380 nan 0.000 0.483 738 R N 1.099 121.703 120.500 0.173 0.000 2.604 738 R HA 0.210 4.549 4.340 -0.001 0.000 0.281 738 R C -0.568 175.925 176.300 0.321 0.000 1.020 738 R CA -0.704 55.509 56.100 0.188 0.000 0.899 738 R CB 1.836 32.217 30.300 0.136 0.000 1.205 738 R HN 0.352 nan 8.270 nan 0.000 0.450 739 E N 2.316 122.616 120.200 0.168 0.000 2.297 739 E HA -0.334 4.016 4.350 -0.001 0.000 0.228 739 E C -0.867 175.929 176.600 0.327 0.000 1.213 739 E CA 0.813 57.318 56.400 0.175 0.000 0.712 739 E CB -1.392 28.305 29.700 -0.005 0.000 1.202 739 E HN 0.966 nan 8.360 nan 0.000 0.376 740 N N -1.467 117.360 118.700 0.211 0.000 2.740 740 N HA -0.252 4.488 4.740 -0.001 0.000 0.248 740 N C 0.364 175.959 175.510 0.141 0.000 1.062 740 N CA 0.809 53.953 53.050 0.156 0.000 0.704 740 N CB -0.595 37.972 38.487 0.132 0.000 0.968 740 N HN 0.640 nan 8.380 nan 0.000 0.547 741 G N -1.479 107.417 108.800 0.160 0.000 2.500 741 G HA2 0.582 4.542 3.960 -0.001 0.000 0.299 741 G HA3 0.582 4.542 3.960 -0.001 0.000 0.299 741 G C -1.592 173.298 174.900 -0.017 0.000 1.242 741 G CA -0.256 44.800 45.100 -0.073 0.000 0.859 741 G HN 0.142 nan 8.290 nan 0.000 0.481 742 V N -0.340 119.440 119.914 -0.224 0.000 2.808 742 V HA 0.682 4.801 4.120 -0.001 0.000 0.308 742 V C -0.732 175.332 176.094 -0.051 0.000 1.099 742 V CA -0.769 61.474 62.300 -0.095 0.000 0.920 742 V CB 1.597 33.363 31.823 -0.096 0.000 1.014 742 V HN 0.833 nan 8.190 nan 0.000 0.425 743 V N 5.012 124.936 119.914 0.017 0.000 2.581 743 V HA 0.669 4.788 4.120 -0.001 0.000 0.303 743 V C -1.243 174.671 176.094 -0.299 0.000 1.041 743 V CA -0.357 61.965 62.300 0.037 0.000 0.907 743 V CB 1.687 33.578 31.823 0.114 0.000 0.994 743 V HN 0.669 nan 8.190 nan 0.000 0.442 744 F N 6.464 126.389 119.950 -0.042 0.000 2.427 744 F HA 0.638 5.165 4.527 -0.001 0.000 0.346 744 F C 0.224 175.911 175.800 -0.189 0.000 1.120 744 F CA -0.433 57.524 58.000 -0.072 0.000 1.033 744 F CB 1.565 40.572 39.000 0.011 0.000 1.126 744 F HN 0.241 nan 8.300 nan 0.000 0.462 745 I N 4.912 125.292 120.570 -0.318 0.000 2.465 745 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 745 I C -0.958 174.924 176.117 -0.392 0.000 1.014 745 I CA -0.911 60.032 61.300 -0.595 0.000 1.093 745 I CB 1.655 38.876 38.000 -1.297 0.000 1.267 745 I HN 0.412 nan 8.210 nan 0.000 0.431 746 F N 3.218 123.033 119.950 -0.225 0.000 2.577 746 F HA 0.791 5.318 4.527 -0.001 0.000 0.318 746 F C -0.793 175.005 175.800 -0.004 0.000 1.065 746 F CA -0.783 57.175 58.000 -0.070 0.000 0.929 746 F CB 1.300 40.306 39.000 0.011 0.000 1.237 746 F HN 0.333 nan 8.300 nan 0.000 0.468 747 E N 3.582 123.994 120.200 0.354 0.000 2.272 747 E HA 0.621 4.971 4.350 -0.001 0.000 0.269 747 E C -1.111 175.674 176.600 0.308 0.000 0.877 747 E CA -0.984 55.576 56.400 0.267 0.000 0.755 747 E CB 3.194 33.054 29.700 0.266 0.000 1.192 747 E HN 0.760 nan 8.360 nan 0.000 0.422 748 I N -1.271 119.451 120.570 0.254 0.000 2.608 748 I HA 0.602 4.771 4.170 -0.001 0.000 0.295 748 I C -2.749 173.467 176.117 0.165 0.000 1.049 748 I CA -3.052 58.377 61.300 0.215 0.000 1.063 748 I CB 2.004 40.120 38.000 0.193 0.000 1.248 748 I HN 0.199 nan 8.210 nan 0.000 0.424 749 P HA 0.138 nan 4.420 nan 0.000 0.269 749 P C -0.086 177.287 177.300 0.122 0.000 1.209 749 P CA -0.191 62.984 63.100 0.126 0.000 0.776 749 P CB 0.940 32.712 31.700 0.120 0.000 0.876 750 K N 0.051 120.509 120.400 0.096 0.000 2.209 750 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 750 K C 0.616 177.267 176.600 0.085 0.000 1.048 750 K CA 1.289 57.622 56.287 0.076 0.000 0.940 750 K CB -0.134 32.407 32.500 0.068 0.000 0.729 750 K HN 0.676 nan 8.250 nan 0.000 0.451 751 T N -1.069 113.546 114.554 0.101 0.000 2.933 751 T HA 0.385 4.735 4.350 -0.001 0.000 0.305 751 T C -2.767 171.999 174.700 0.110 0.000 1.092 751 T CA -2.068 60.099 62.100 0.112 0.000 1.008 751 T CB 1.995 70.908 68.868 0.076 0.000 1.102 751 T HN -0.255 nan 8.240 nan 0.000 0.469 752 P HA 0.000 nan 4.420 nan 0.000 0.216 752 P CA 0.000 63.125 63.100 0.041 0.000 0.800 752 P CB 0.000 31.644 31.700 -0.094 0.000 0.726