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 1oxj_1_A DATA FIRST_RESID 594 DATA SEQUENCE HMVGMSGIGL WLKSLRLHKY IELFKNMTYE EMLLITEDFL QSVGVTKGAS DATA SEQUENCE HKLALCIDKL KERANILNRV EQELLSGQME LSTAVEELTN IVLTPMKPLE DATA SEQUENCE SPGPPEENIG LRFLKVIDIV TNTLQQDPYA VQDDETLGVL MWILDRSIHN DATA SEQUENCE EAFMNHASQL KDLKFKLSKM 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 594 H HA 0.000 nan 4.556 nan 0.000 0.296 594 H C 0.000 175.347 175.328 0.032 0.000 0.993 594 H CA 0.000 56.074 56.048 0.043 0.000 1.023 594 H CB 0.000 29.788 29.762 0.044 0.000 1.292 595 M N 1.159 120.850 119.600 0.152 0.000 2.363 595 M HA 0.378 4.855 4.480 -0.005 0.000 0.280 595 M C -0.163 176.194 176.300 0.095 0.000 1.182 595 M CA -0.943 54.408 55.300 0.086 0.000 0.974 595 M CB 1.358 34.001 32.600 0.073 0.000 1.452 595 M HN 0.441 nan 8.290 nan 0.000 0.507 596 V N 2.656 122.596 119.914 0.043 0.000 2.678 596 V HA 0.045 4.162 4.120 -0.005 0.000 0.304 596 V C 1.196 177.281 176.094 -0.015 0.000 1.086 596 V CA 1.626 63.926 62.300 0.000 0.000 1.246 596 V CB -0.693 31.108 31.823 -0.036 0.000 0.861 596 V HN 1.169 nan 8.190 nan 0.000 0.491 597 G N 4.514 113.276 108.800 -0.063 0.000 2.184 597 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.264 597 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.264 597 G C 0.415 175.328 174.900 0.021 0.000 0.975 597 G CA 0.413 45.449 45.100 -0.107 0.000 0.642 597 G HN 0.559 nan 8.290 nan 0.000 0.536 598 M N 1.194 120.825 119.600 0.053 0.000 2.346 598 M HA 0.195 4.671 4.480 -0.005 0.000 0.280 598 M C 2.288 178.532 176.300 -0.093 0.000 1.075 598 M CA 1.082 56.403 55.300 0.035 0.000 0.989 598 M CB 0.153 32.826 32.600 0.121 0.000 1.447 598 M HN 0.535 nan 8.290 nan 0.000 0.511 599 S N -0.041 115.580 115.700 -0.131 0.000 2.419 599 S HA -0.054 4.413 4.470 -0.005 0.000 0.233 599 S C 1.651 176.043 174.600 -0.347 0.000 1.016 599 S CA 1.406 59.340 58.200 -0.443 0.000 0.974 599 S CB -0.654 62.474 63.200 -0.121 0.000 0.786 599 S HN 0.533 nan 8.310 nan 0.000 0.492 600 G N 0.217 108.899 108.800 -0.196 0.000 3.371 600 G HA2 0.321 4.278 3.960 -0.005 0.000 0.248 600 G HA3 0.321 4.278 3.960 -0.005 0.000 0.248 600 G C 0.847 175.709 174.900 -0.064 0.000 1.161 600 G CA -0.028 44.995 45.100 -0.128 0.000 0.796 600 G HN 0.434 nan 8.290 nan 0.000 0.539 601 I N 1.693 122.203 120.570 -0.099 0.000 2.208 601 I HA -0.031 4.136 4.170 -0.005 0.000 0.245 601 I C 2.613 178.732 176.117 0.003 0.000 1.097 601 I CA 1.794 63.057 61.300 -0.063 0.000 1.363 601 I CB -0.335 37.564 38.000 -0.167 0.000 1.051 601 I HN 0.102 nan 8.210 nan 0.000 0.413 602 G N 0.621 109.425 108.800 0.006 0.000 2.421 602 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.216 602 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.216 602 G C 1.638 176.649 174.900 0.185 0.000 1.171 602 G CA 0.798 45.979 45.100 0.135 0.000 0.775 602 G HN 0.423 nan 8.290 nan 0.000 0.543 603 L N -0.574 120.713 121.223 0.107 0.000 2.083 603 L HA -0.017 4.320 4.340 -0.005 0.000 0.209 603 L C 2.394 179.362 176.870 0.163 0.000 1.083 603 L CA 2.003 56.905 54.840 0.103 0.000 0.752 603 L CB -0.850 41.250 42.059 0.067 0.000 0.899 603 L HN 0.472 nan 8.230 nan 0.000 0.433 604 W N 0.928 122.209 121.300 -0.032 0.000 2.354 604 W HA -0.210 4.446 4.660 -0.006 0.000 0.315 604 W C 2.481 178.990 176.519 -0.017 0.000 1.206 604 W CA 1.829 59.153 57.345 -0.035 0.000 1.290 604 W CB -0.651 28.755 29.460 -0.090 0.000 1.152 604 W HN 0.065 nan 8.180 nan 0.000 0.489 605 L N 0.661 121.842 121.223 -0.070 0.000 2.042 605 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 605 L C 2.503 179.324 176.870 -0.083 0.000 1.076 605 L CA 1.837 56.541 54.840 -0.226 0.000 0.749 605 L CB -0.958 41.032 42.059 -0.116 0.000 0.893 605 L HN -0.050 nan 8.230 nan 0.000 0.432 606 K N -0.062 120.371 120.400 0.054 0.000 2.152 606 K HA -0.165 4.152 4.320 -0.005 0.000 0.206 606 K C 2.277 178.867 176.600 -0.016 0.000 1.048 606 K CA 1.688 57.993 56.287 0.029 0.000 0.933 606 K CB -0.196 32.299 32.500 -0.009 0.000 0.721 606 K HN 0.384 nan 8.250 nan 0.000 0.447 607 S N 0.538 116.222 115.700 -0.027 0.000 2.481 607 S HA -0.031 4.435 4.470 -0.005 0.000 0.231 607 S C 1.580 176.129 174.600 -0.085 0.000 0.996 607 S CA 0.647 58.837 58.200 -0.016 0.000 0.942 607 S CB -0.145 63.093 63.200 0.064 0.000 0.768 607 S HN 0.222 nan 8.310 nan 0.000 0.520 608 L N 0.050 121.163 121.223 -0.183 0.000 2.693 608 L HA 0.445 4.782 4.340 -0.005 0.000 0.235 608 L C 0.605 177.407 176.870 -0.113 0.000 1.127 608 L CA -0.394 54.327 54.840 -0.199 0.000 0.914 608 L CB -0.227 41.597 42.059 -0.392 0.000 1.193 608 L HN 0.142 nan 8.230 nan 0.000 0.502 609 R N 0.506 120.965 120.500 -0.067 0.000 3.423 609 R HA -0.156 4.181 4.340 -0.005 0.000 0.271 609 R C 0.107 176.411 176.300 0.007 0.000 1.093 609 R CA 0.427 56.515 56.100 -0.020 0.000 0.730 609 R CB -1.920 28.371 30.300 -0.016 0.000 1.190 609 R HN 0.366 nan 8.270 nan 0.000 0.437 610 L N -1.116 120.111 121.223 0.007 0.000 3.333 610 L HA 0.135 4.472 4.340 -0.005 0.000 0.299 610 L C 1.769 178.704 176.870 0.109 0.000 1.256 610 L CA -0.475 54.417 54.840 0.088 0.000 1.037 610 L CB 0.149 42.229 42.059 0.035 0.000 1.423 610 L HN 0.281 nan 8.230 nan 0.000 0.605 611 H N 1.731 120.794 119.070 -0.012 0.000 2.543 611 H HA -0.150 4.402 4.556 -0.006 0.000 0.286 611 H C 1.922 177.235 175.328 -0.025 0.000 1.037 611 H CA 1.194 57.236 56.048 -0.011 0.000 1.250 611 H CB 0.514 30.260 29.762 -0.026 0.000 1.373 611 H HN 0.377 nan 8.280 nan 0.000 0.580 612 K N 0.342 120.709 120.400 -0.055 0.000 2.211 612 K HA -0.181 4.136 4.320 -0.005 0.000 0.204 612 K C 0.474 176.819 176.600 -0.425 0.000 1.047 612 K CA 1.278 57.407 56.287 -0.263 0.000 0.935 612 K CB -0.087 32.161 32.500 -0.421 0.000 0.728 612 K HN 0.331 nan 8.250 nan 0.000 0.452 613 Y N 0.090 120.383 120.300 -0.012 0.000 2.532 613 Y HA 0.081 4.627 4.550 -0.006 0.000 0.283 613 Y C 1.368 177.335 175.900 0.111 0.000 1.181 613 Y CA -0.617 57.514 58.100 0.052 0.000 1.256 613 Y CB 0.127 38.657 38.460 0.118 0.000 1.112 613 Y HN 0.069 nan 8.280 nan 0.000 0.521 614 I N 0.774 121.326 120.570 -0.029 0.000 2.194 614 I HA -0.290 3.877 4.170 -0.005 0.000 0.246 614 I C 2.020 178.234 176.117 0.162 0.000 1.093 614 I CA 1.806 63.069 61.300 -0.062 0.000 1.355 614 I CB 0.002 37.707 38.000 -0.492 0.000 1.046 614 I HN 0.147 nan 8.210 nan 0.000 0.413 615 E N 0.041 120.300 120.200 0.098 0.000 2.265 615 E HA -0.205 4.142 4.350 -0.005 0.000 0.196 615 E C 2.111 178.790 176.600 0.132 0.000 0.996 615 E CA 0.938 57.403 56.400 0.107 0.000 0.832 615 E CB -0.627 29.106 29.700 0.056 0.000 0.756 615 E HN 0.499 nan 8.360 nan 0.000 0.491 616 L N -0.077 121.239 121.223 0.155 0.000 2.127 616 L HA -0.129 4.208 4.340 -0.005 0.000 0.211 616 L C 1.597 178.385 176.870 -0.138 0.000 1.089 616 L CA 1.525 56.359 54.840 -0.010 0.000 0.757 616 L CB -0.435 41.559 42.059 -0.108 0.000 0.899 616 L HN -0.067 nan 8.230 nan 0.000 0.434 617 F N -0.885 119.122 119.950 0.094 0.000 2.797 617 F HA 0.113 4.636 4.527 -0.007 0.000 0.302 617 F C 2.035 177.881 175.800 0.078 0.000 1.130 617 F CA 0.258 58.312 58.000 0.090 0.000 1.387 617 F CB -0.606 38.450 39.000 0.093 0.000 1.107 617 F HN 0.022 nan 8.300 nan 0.000 0.577 618 K N 1.590 122.110 120.400 0.200 0.000 2.017 618 K HA -0.296 4.021 4.320 -0.005 0.000 0.229 618 K C 0.877 177.556 176.600 0.131 0.000 1.004 618 K CA 2.391 58.765 56.287 0.144 0.000 0.991 618 K CB -0.612 31.944 32.500 0.094 0.000 0.773 618 K HN 0.133 nan 8.250 nan 0.000 0.453 619 N N -0.259 118.500 118.700 0.098 0.000 2.275 619 N HA 0.086 4.823 4.740 -0.005 0.000 0.236 619 N C -0.412 175.145 175.510 0.078 0.000 1.154 619 N CA -0.097 53.002 53.050 0.082 0.000 0.866 619 N CB 0.227 38.745 38.487 0.053 0.000 1.093 619 N HN 0.340 nan 8.380 nan 0.000 0.515 620 M N 1.667 121.328 119.600 0.102 0.000 2.228 620 M HA 0.044 4.521 4.480 -0.005 0.000 0.351 620 M C 0.623 176.988 176.300 0.107 0.000 1.233 620 M CA 0.091 55.441 55.300 0.083 0.000 1.129 620 M CB 0.629 33.283 32.600 0.090 0.000 1.604 620 M HN 0.108 nan 8.290 nan 0.000 0.457 621 T N 1.756 116.354 114.554 0.073 0.000 2.874 621 T HA 0.146 4.493 4.350 -0.005 0.000 0.281 621 T C 0.645 175.416 174.700 0.119 0.000 0.994 621 T CA -0.493 61.665 62.100 0.098 0.000 1.015 621 T CB 0.658 69.569 68.868 0.071 0.000 1.028 621 T HN 0.756 nan 8.240 nan 0.000 0.523 622 Y N 1.326 121.632 120.300 0.011 0.000 2.128 622 Y HA -0.141 4.406 4.550 -0.006 0.000 0.284 622 Y C 2.335 178.225 175.900 -0.016 0.000 1.154 622 Y CA 2.150 60.244 58.100 -0.010 0.000 1.149 622 Y CB -0.351 38.087 38.460 -0.037 0.000 0.976 622 Y HN 0.781 nan 8.280 nan 0.000 0.505 623 E N 0.444 120.725 120.200 0.135 0.000 2.110 623 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 623 E C 2.027 178.584 176.600 -0.072 0.000 0.988 623 E CA 1.734 58.148 56.400 0.024 0.000 0.804 623 E CB -0.225 29.514 29.700 0.065 0.000 0.745 623 E HN 0.634 nan 8.360 nan 0.000 0.458 624 E N 0.085 120.251 120.200 -0.057 0.000 2.106 624 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 624 E C 2.034 178.552 176.600 -0.136 0.000 0.984 624 E CA 1.027 57.364 56.400 -0.104 0.000 0.806 624 E CB -0.199 29.448 29.700 -0.088 0.000 0.750 624 E HN 0.295 nan 8.360 nan 0.000 0.458 625 M N 0.877 120.419 119.600 -0.098 0.000 2.108 625 M HA -0.195 4.282 4.480 -0.005 0.000 0.261 625 M C 1.818 178.056 176.300 -0.105 0.000 1.066 625 M CA 1.568 56.841 55.300 -0.046 0.000 1.107 625 M CB -0.028 32.566 32.600 -0.009 0.000 1.356 625 M HN 0.086 nan 8.290 nan 0.000 0.406 626 L N 0.214 121.315 121.223 -0.204 0.000 2.551 626 L HA -0.088 4.249 4.340 -0.005 0.000 0.228 626 L C 1.698 178.502 176.870 -0.109 0.000 1.153 626 L CA 0.290 55.027 54.840 -0.172 0.000 0.851 626 L CB -0.422 41.505 42.059 -0.220 0.000 0.959 626 L HN 0.445 nan 8.230 nan 0.000 0.451 627 L N -0.505 120.642 121.223 -0.127 0.000 2.607 627 L HA 0.168 4.505 4.340 -0.005 0.000 0.228 627 L C 0.870 177.647 176.870 -0.155 0.000 1.123 627 L CA -0.190 54.571 54.840 -0.132 0.000 0.890 627 L CB 0.218 42.181 42.059 -0.160 0.000 1.103 627 L HN 0.129 nan 8.230 nan 0.000 0.468 628 I N 1.128 121.619 120.570 -0.132 0.000 2.683 628 I HA -0.021 4.146 4.170 -0.005 0.000 0.286 628 I C 0.695 176.833 176.117 0.035 0.000 1.175 628 I CA 0.522 61.781 61.300 -0.068 0.000 1.429 628 I CB 0.766 38.792 38.000 0.044 0.000 1.371 628 I HN 0.182 nan 8.210 nan 0.000 0.569 629 T N 0.746 115.367 114.554 0.110 0.000 2.916 629 T HA 0.253 4.599 4.350 -0.005 0.000 0.292 629 T C 0.625 175.406 174.700 0.135 0.000 1.055 629 T CA -0.853 61.310 62.100 0.104 0.000 1.009 629 T CB 2.023 70.940 68.868 0.082 0.000 1.118 629 T HN 0.689 nan 8.240 nan 0.000 0.497 630 E N 0.238 120.490 120.200 0.086 0.000 2.118 630 E HA -0.253 4.094 4.350 -0.005 0.000 0.195 630 E C 1.283 177.909 176.600 0.043 0.000 0.992 630 E CA 1.647 58.086 56.400 0.064 0.000 0.804 630 E CB -0.111 29.645 29.700 0.092 0.000 0.741 630 E HN 0.763 nan 8.360 nan 0.000 0.458 631 D N -0.499 119.939 120.400 0.063 0.000 2.117 631 D HA -0.190 4.447 4.640 -0.005 0.000 0.197 631 D C 1.704 178.032 176.300 0.047 0.000 0.987 631 D CA 1.063 55.091 54.000 0.046 0.000 0.829 631 D CB -0.304 40.531 40.800 0.057 0.000 0.961 631 D HN 0.288 nan 8.370 nan 0.000 0.460 632 F N 0.840 120.770 119.950 -0.033 0.000 2.102 632 F HA -0.075 4.448 4.527 -0.006 0.000 0.298 632 F C 1.912 177.674 175.800 -0.062 0.000 1.105 632 F CA 1.233 59.206 58.000 -0.046 0.000 1.239 632 F CB -0.462 38.506 39.000 -0.053 0.000 0.991 632 F HN -0.019 nan 8.300 nan 0.000 0.474 633 L N 0.133 121.150 121.223 -0.344 0.000 2.017 633 L HA -0.248 4.088 4.340 -0.005 0.000 0.208 633 L C 2.625 179.280 176.870 -0.359 0.000 1.073 633 L CA 1.678 56.238 54.840 -0.467 0.000 0.745 633 L CB -1.000 40.926 42.059 -0.221 0.000 0.894 633 L HN 0.226 nan 8.230 nan 0.000 0.432 634 Q N -0.530 119.147 119.800 -0.206 0.000 2.135 634 Q HA -0.177 4.160 4.340 -0.005 0.000 0.204 634 Q C 2.380 178.285 176.000 -0.158 0.000 0.981 634 Q CA 1.721 57.439 55.803 -0.142 0.000 0.856 634 Q CB -0.111 28.581 28.738 -0.076 0.000 0.902 634 Q HN 0.435 nan 8.270 nan 0.000 0.425 635 S N 0.444 116.027 115.700 -0.194 0.000 2.423 635 S HA -0.080 4.387 4.470 -0.005 0.000 0.231 635 S C 1.674 176.148 174.600 -0.210 0.000 1.014 635 S CA 1.160 59.260 58.200 -0.166 0.000 0.965 635 S CB 0.079 63.206 63.200 -0.122 0.000 0.785 635 S HN 0.403 nan 8.310 nan 0.000 0.495 636 V N -1.827 117.879 119.914 -0.347 0.000 3.177 636 V HA 0.716 4.833 4.120 -0.005 0.000 0.342 636 V C 1.045 177.033 176.094 -0.178 0.000 1.379 636 V CA 0.136 62.262 62.300 -0.290 0.000 1.191 636 V CB -0.632 30.919 31.823 -0.454 0.000 1.167 636 V HN 0.413 nan 8.190 nan 0.000 0.471 637 G N -0.174 108.547 108.800 -0.132 0.000 2.176 637 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.232 637 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.232 637 G C 0.054 174.955 174.900 0.002 0.000 0.986 637 G CA -0.071 45.000 45.100 -0.049 0.000 0.643 637 G HN 0.778 nan 8.290 nan 0.000 0.522 638 V N 2.683 122.545 119.914 -0.088 0.000 2.583 638 V HA 0.521 4.638 4.120 -0.005 0.000 0.287 638 V C 1.517 177.571 176.094 -0.067 0.000 1.051 638 V CA 0.186 62.409 62.300 -0.128 0.000 1.010 638 V CB 1.087 32.642 31.823 -0.447 0.000 0.988 638 V HN 0.797 nan 8.190 nan 0.000 0.478 639 T N 2.576 117.150 114.554 0.034 0.000 2.906 639 T HA 0.061 4.408 4.350 -0.005 0.000 0.320 639 T C 1.265 175.956 174.700 -0.015 0.000 1.088 639 T CA -0.164 61.954 62.100 0.029 0.000 1.120 639 T CB 0.484 69.399 68.868 0.079 0.000 1.000 639 T HN 0.820 nan 8.240 nan 0.000 0.550 640 K N 1.835 122.231 120.400 -0.007 0.000 2.152 640 K HA -0.085 4.232 4.320 -0.005 0.000 0.206 640 K C 2.195 178.807 176.600 0.020 0.000 1.048 640 K CA 1.710 57.993 56.287 -0.007 0.000 0.933 640 K CB -1.299 31.193 32.500 -0.012 0.000 0.721 640 K HN 0.746 nan 8.250 nan 0.000 0.447 641 G N 1.526 110.343 108.800 0.027 0.000 2.414 641 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.215 641 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.215 641 G C 1.804 176.737 174.900 0.054 0.000 1.188 641 G CA 1.142 46.274 45.100 0.052 0.000 0.783 641 G HN 0.470 nan 8.290 nan 0.000 0.537 642 A N 0.520 123.352 122.820 0.020 0.000 1.969 642 A HA 0.099 4.416 4.320 -0.005 0.000 0.218 642 A C 2.666 180.184 177.584 -0.110 0.000 1.169 642 A CA 2.071 54.086 52.037 -0.036 0.000 0.635 642 A CB -0.439 18.541 19.000 -0.033 0.000 0.810 642 A HN 0.299 nan 8.150 nan 0.000 0.445 643 S N -1.096 114.547 115.700 -0.096 0.000 2.356 643 S HA -0.178 4.289 4.470 -0.005 0.000 0.223 643 S C 1.966 176.569 174.600 0.003 0.000 1.032 643 S CA 1.655 59.804 58.200 -0.085 0.000 1.005 643 S CB -0.500 62.661 63.200 -0.064 0.000 0.867 643 S HN 0.854 nan 8.310 nan 0.000 0.449 644 H N 1.681 120.724 119.070 -0.045 0.000 2.321 644 H HA 0.047 4.600 4.556 -0.005 0.000 0.300 644 H C 2.142 177.462 175.328 -0.013 0.000 1.087 644 H CA 2.093 58.129 56.048 -0.020 0.000 1.319 644 H CB -0.179 29.575 29.762 -0.014 0.000 1.379 644 H HN 0.249 nan 8.280 nan 0.000 0.501 645 K N -0.422 119.927 120.400 -0.084 0.000 2.026 645 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 645 K C 2.142 178.668 176.600 -0.123 0.000 1.048 645 K CA 1.413 57.620 56.287 -0.133 0.000 0.929 645 K CB -0.266 32.203 32.500 -0.051 0.000 0.713 645 K HN 0.283 nan 8.250 nan 0.000 0.439 646 L N 1.048 122.217 121.223 -0.090 0.000 2.093 646 L HA -0.050 4.287 4.340 -0.005 0.000 0.208 646 L C 2.169 179.042 176.870 0.005 0.000 1.085 646 L CA 1.967 56.776 54.840 -0.050 0.000 0.755 646 L CB -0.728 41.306 42.059 -0.041 0.000 0.904 646 L HN 0.238 nan 8.230 nan 0.000 0.435 647 A N -0.625 122.180 122.820 -0.026 0.000 1.933 647 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 647 A C 2.264 179.831 177.584 -0.029 0.000 1.175 647 A CA 1.878 53.914 52.037 -0.002 0.000 0.628 647 A CB -0.798 18.202 19.000 -0.000 0.000 0.814 647 A HN 0.490 nan 8.150 nan 0.000 0.444 648 L N -0.889 120.261 121.223 -0.122 0.000 2.046 648 L HA -0.240 4.097 4.340 -0.005 0.000 0.208 648 L C 2.704 179.570 176.870 -0.006 0.000 1.077 648 L CA 1.285 56.058 54.840 -0.112 0.000 0.747 648 L CB -0.702 41.226 42.059 -0.219 0.000 0.896 648 L HN 0.489 nan 8.230 nan 0.000 0.432 649 C N -0.269 119.046 119.300 0.025 0.000 2.440 649 C HA -0.128 4.329 4.460 -0.005 0.000 0.278 649 C C 2.731 177.873 174.990 0.253 0.000 1.295 649 C CA 0.089 59.192 59.018 0.142 0.000 1.738 649 C CB -0.577 27.212 27.740 0.081 0.000 1.987 649 C HN 0.411 nan 8.230 nan 0.000 0.492 650 I N 1.265 121.965 120.570 0.216 0.000 2.315 650 I HA -0.146 4.021 4.170 -0.005 0.000 0.248 650 I C 2.152 178.318 176.117 0.081 0.000 1.117 650 I CA 1.748 63.154 61.300 0.176 0.000 1.404 650 I CB -1.339 36.746 38.000 0.142 0.000 1.071 650 I HN 0.412 nan 8.210 nan 0.000 0.419 651 D N 1.145 121.581 120.400 0.061 0.000 2.117 651 D HA -0.172 4.465 4.640 -0.005 0.000 0.197 651 D C 2.114 178.441 176.300 0.045 0.000 0.987 651 D CA 1.126 55.148 54.000 0.036 0.000 0.829 651 D CB -0.060 40.753 40.800 0.023 0.000 0.961 651 D HN 0.379 nan 8.370 nan 0.000 0.460 652 K N 0.424 120.864 120.400 0.068 0.000 2.148 652 K HA -0.029 4.288 4.320 -0.005 0.000 0.204 652 K C 2.341 178.984 176.600 0.072 0.000 1.050 652 K CA 0.301 56.633 56.287 0.076 0.000 0.942 652 K CB -0.018 32.544 32.500 0.103 0.000 0.724 652 K HN 0.165 nan 8.250 nan 0.000 0.446 653 L N 1.155 122.417 121.223 0.066 0.000 2.046 653 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 653 L C 2.100 178.967 176.870 -0.005 0.000 1.077 653 L CA 1.447 56.285 54.840 -0.004 0.000 0.747 653 L CB -0.349 41.654 42.059 -0.094 0.000 0.896 653 L HN 0.166 nan 8.230 nan 0.000 0.432 654 K N -0.434 119.967 120.400 0.002 0.000 2.283 654 K HA -0.128 4.189 4.320 -0.005 0.000 0.202 654 K C 1.620 178.234 176.600 0.023 0.000 1.048 654 K CA 0.687 56.977 56.287 0.006 0.000 0.948 654 K CB 0.050 32.552 32.500 0.003 0.000 0.742 654 K HN 0.220 nan 8.250 nan 0.000 0.458 655 E N 0.620 120.840 120.200 0.033 0.000 2.478 655 E HA 0.003 4.350 4.350 -0.005 0.000 0.194 655 E C 1.530 178.159 176.600 0.049 0.000 1.045 655 E CA 0.205 56.628 56.400 0.039 0.000 0.868 655 E CB 0.162 29.887 29.700 0.042 0.000 0.885 655 E HN 0.235 nan 8.360 nan 0.000 0.505 656 R N 0.867 121.399 120.500 0.053 0.000 2.113 656 R HA -0.193 4.144 4.340 -0.005 0.000 0.244 656 R C 2.282 178.626 176.300 0.073 0.000 1.142 656 R CA 1.813 57.955 56.100 0.071 0.000 0.953 656 R CB -0.447 29.893 30.300 0.066 0.000 0.860 656 R HN 0.117 nan 8.270 nan 0.000 0.438 657 A N 1.503 124.359 122.820 0.061 0.000 1.908 657 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 657 A C 1.784 179.396 177.584 0.046 0.000 1.181 657 A CA 1.743 53.813 52.037 0.055 0.000 0.627 657 A CB -0.501 18.526 19.000 0.046 0.000 0.818 657 A HN 0.303 nan 8.150 nan 0.000 0.445 658 N N 0.045 118.769 118.700 0.041 0.000 2.142 658 N HA -0.074 4.663 4.740 -0.005 0.000 0.186 658 N C 1.712 177.244 175.510 0.036 0.000 1.023 658 N CA 1.510 54.580 53.050 0.034 0.000 0.852 658 N CB -0.457 38.048 38.487 0.030 0.000 0.998 658 N HN 0.567 nan 8.380 nan 0.000 0.424 659 I N 1.210 121.807 120.570 0.046 0.000 2.163 659 I HA -0.249 3.918 4.170 -0.005 0.000 0.243 659 I C 2.127 178.270 176.117 0.044 0.000 1.085 659 I CA 0.958 62.287 61.300 0.048 0.000 1.347 659 I CB -0.256 37.783 38.000 0.065 0.000 1.044 659 I HN 0.042 nan 8.210 nan 0.000 0.408 660 L N 0.340 121.596 121.223 0.055 0.000 2.046 660 L HA -0.238 4.099 4.340 -0.005 0.000 0.208 660 L C 2.344 179.225 176.870 0.018 0.000 1.077 660 L CA 1.583 56.447 54.840 0.041 0.000 0.747 660 L CB -0.764 41.337 42.059 0.070 0.000 0.896 660 L HN 0.343 nan 8.230 nan 0.000 0.432 661 N N 0.341 119.056 118.700 0.024 0.000 2.069 661 N HA -0.244 4.493 4.740 -0.005 0.000 0.191 661 N C 2.040 177.555 175.510 0.009 0.000 1.031 661 N CA 1.363 54.421 53.050 0.015 0.000 0.852 661 N CB -0.101 38.397 38.487 0.018 0.000 1.018 661 N HN 0.091 nan 8.380 nan 0.000 0.423 662 R N 0.171 120.679 120.500 0.014 0.000 2.073 662 R HA -0.080 4.257 4.340 -0.005 0.000 0.234 662 R C 1.832 178.134 176.300 0.005 0.000 1.134 662 R CA 1.516 57.623 56.100 0.011 0.000 0.952 662 R CB -0.577 29.733 30.300 0.017 0.000 0.850 662 R HN 0.179 nan 8.270 nan 0.000 0.433 663 V N 1.504 121.420 119.914 0.003 0.000 2.343 663 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 663 V C 2.463 178.546 176.094 -0.018 0.000 1.051 663 V CA 2.233 64.529 62.300 -0.007 0.000 1.036 663 V CB -0.622 31.192 31.823 -0.014 0.000 0.654 663 V HN 0.499 nan 8.190 nan 0.000 0.451 664 E N -0.079 120.109 120.200 -0.021 0.000 2.049 664 E HA -0.341 4.006 4.350 -0.005 0.000 0.198 664 E C 2.315 178.905 176.600 -0.017 0.000 1.007 664 E CA 2.095 58.480 56.400 -0.026 0.000 0.809 664 E CB -0.197 29.489 29.700 -0.023 0.000 0.749 664 E HN 0.696 nan 8.360 nan 0.000 0.450 665 Q N 0.265 120.060 119.800 -0.009 0.000 2.030 665 Q HA -0.232 4.105 4.340 -0.005 0.000 0.204 665 Q C 1.959 177.956 176.000 -0.005 0.000 0.986 665 Q CA 1.989 57.788 55.803 -0.005 0.000 0.843 665 Q CB -0.053 28.684 28.738 -0.001 0.000 0.904 665 Q HN 0.362 nan 8.270 nan 0.000 0.420 666 E N 0.034 120.232 120.200 -0.004 0.000 2.268 666 E HA -0.133 4.214 4.350 -0.005 0.000 0.195 666 E C 2.029 178.625 176.600 -0.005 0.000 0.995 666 E CA 0.598 56.996 56.400 -0.003 0.000 0.836 666 E CB 0.072 29.772 29.700 0.000 0.000 0.763 666 E HN 0.418 nan 8.360 nan 0.000 0.491 667 L N 0.200 121.417 121.223 -0.010 0.000 2.162 667 L HA -0.087 4.250 4.340 -0.005 0.000 0.205 667 L C 2.242 179.105 176.870 -0.011 0.000 1.086 667 L CA 0.538 55.371 54.840 -0.012 0.000 0.778 667 L CB -0.110 41.937 42.059 -0.021 0.000 0.928 667 L HN 0.163 nan 8.230 nan 0.000 0.446 668 L N -0.461 120.755 121.223 -0.012 0.000 2.201 668 L HA -0.149 4.188 4.340 -0.005 0.000 0.212 668 L C 2.614 179.480 176.870 -0.006 0.000 1.105 668 L CA 1.371 56.205 54.840 -0.010 0.000 0.775 668 L CB -0.404 41.648 42.059 -0.010 0.000 0.913 668 L HN 0.366 nan 8.230 nan 0.000 0.440 669 S N -1.192 114.505 115.700 -0.004 0.000 2.528 669 S HA 0.138 4.605 4.470 -0.005 0.000 0.219 669 S C 1.570 176.169 174.600 -0.001 0.000 0.985 669 S CA 0.405 58.604 58.200 -0.002 0.000 0.914 669 S CB 0.536 63.735 63.200 -0.001 0.000 0.776 669 S HN 0.497 nan 8.310 nan 0.000 0.526 670 G N 1.012 109.810 108.800 -0.002 0.000 2.159 670 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.256 670 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.256 670 G C 0.837 175.737 174.900 -0.000 0.000 0.977 670 G CA 0.407 45.507 45.100 -0.000 0.000 0.652 670 G HN 0.447 nan 8.290 nan 0.000 0.531 671 Q N -0.969 118.831 119.800 -0.000 0.000 2.245 671 Q HA 0.223 4.560 4.340 -0.005 0.000 0.201 671 Q C 1.624 177.624 176.000 0.001 0.000 0.955 671 Q CA 0.913 56.716 55.803 0.000 0.000 0.870 671 Q CB 0.185 28.923 28.738 0.001 0.000 0.945 671 Q HN 0.747 nan 8.270 nan 0.000 0.461 672 M N 1.139 120.739 119.600 -0.000 0.000 2.336 672 M HA 0.182 4.659 4.480 -0.005 0.000 0.342 672 M C -0.574 175.726 176.300 0.000 0.000 1.128 672 M CA -0.348 54.953 55.300 0.001 0.000 1.016 672 M CB 1.381 33.981 32.600 0.000 0.000 1.665 672 M HN -0.204 nan 8.290 nan 0.000 0.445 673 E N 3.605 123.806 120.200 0.002 0.000 2.373 673 E HA 0.108 4.455 4.350 -0.005 0.000 0.263 673 E C 0.736 177.338 176.600 0.004 0.000 1.073 673 E CA -0.045 56.357 56.400 0.003 0.000 0.894 673 E CB 1.204 30.905 29.700 0.002 0.000 1.008 673 E HN 0.844 nan 8.360 nan 0.000 0.420 674 L N 1.268 122.495 121.223 0.005 0.000 2.083 674 L HA -0.238 4.099 4.340 -0.005 0.000 0.209 674 L C 2.457 179.333 176.870 0.010 0.000 1.083 674 L CA 1.548 56.391 54.840 0.005 0.000 0.752 674 L CB -0.531 41.533 42.059 0.008 0.000 0.899 674 L HN 0.506 nan 8.230 nan 0.000 0.433 675 S N -1.411 114.297 115.700 0.013 0.000 2.383 675 S HA -0.203 4.264 4.470 -0.005 0.000 0.229 675 S C 1.920 176.531 174.600 0.019 0.000 1.030 675 S CA 1.793 60.003 58.200 0.017 0.000 1.002 675 S CB -0.795 62.412 63.200 0.012 0.000 0.829 675 S HN 0.360 nan 8.310 nan 0.000 0.467 676 T N 2.650 117.212 114.554 0.015 0.000 2.737 676 T HA 0.133 4.480 4.350 -0.005 0.000 0.265 676 T C 2.272 176.985 174.700 0.021 0.000 1.038 676 T CA 1.357 63.468 62.100 0.017 0.000 1.144 676 T CB -0.879 67.996 68.868 0.013 0.000 0.866 676 T HN 0.634 nan 8.240 nan 0.000 0.434 677 A N 0.970 123.797 122.820 0.011 0.000 1.908 677 A HA -0.066 4.251 4.320 -0.005 0.000 0.218 677 A C 2.540 180.131 177.584 0.012 0.000 1.181 677 A CA 1.393 53.431 52.037 0.002 0.000 0.627 677 A CB -0.988 18.003 19.000 -0.016 0.000 0.818 677 A HN 0.368 nan 8.150 nan 0.000 0.445 678 V N -0.148 119.780 119.914 0.023 0.000 2.548 678 V HA -0.209 3.908 4.120 -0.005 0.000 0.249 678 V C 2.422 178.567 176.094 0.085 0.000 1.055 678 V CA 2.054 64.384 62.300 0.051 0.000 1.065 678 V CB -0.582 31.275 31.823 0.056 0.000 0.681 678 V HN 0.758 nan 8.190 nan 0.000 0.462 679 E N 0.027 120.267 120.200 0.066 0.000 2.072 679 E HA -0.214 4.133 4.350 -0.005 0.000 0.191 679 E C 2.236 178.893 176.600 0.094 0.000 0.985 679 E CA 1.121 57.564 56.400 0.072 0.000 0.801 679 E CB 0.048 29.776 29.700 0.047 0.000 0.750 679 E HN 0.557 nan 8.360 nan 0.000 0.452 680 E N 0.733 120.981 120.200 0.079 0.000 2.058 680 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 680 E C 2.365 179.050 176.600 0.142 0.000 0.997 680 E CA 0.894 57.350 56.400 0.093 0.000 0.801 680 E CB -0.346 29.392 29.700 0.064 0.000 0.746 680 E HN 0.391 nan 8.360 nan 0.000 0.450 681 L N 0.827 122.130 121.223 0.133 0.000 2.079 681 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 681 L C 2.557 179.630 176.870 0.340 0.000 1.081 681 L CA 1.356 56.325 54.840 0.216 0.000 0.752 681 L CB -0.799 41.301 42.059 0.068 0.000 0.896 681 L HN 0.124 nan 8.230 nan 0.000 0.433 682 T N -0.313 114.420 114.554 0.299 0.000 2.778 682 T HA -0.146 4.201 4.350 -0.005 0.000 0.269 682 T C 1.460 176.369 174.700 0.348 0.000 1.050 682 T CA 1.315 63.650 62.100 0.391 0.000 1.137 682 T CB -0.229 68.799 68.868 0.267 0.000 0.860 682 T HN 0.343 nan 8.240 nan 0.000 0.468 683 N N 0.376 119.230 118.700 0.257 0.000 2.383 683 N HA 0.248 4.985 4.740 -0.005 0.000 0.192 683 N C 1.125 176.779 175.510 0.240 0.000 1.141 683 N CA 0.309 53.498 53.050 0.232 0.000 0.851 683 N CB 0.384 38.975 38.487 0.173 0.000 0.976 683 N HN 0.444 nan 8.380 nan 0.000 0.465 684 I N -1.238 119.488 120.570 0.259 0.000 4.338 684 I HA -0.002 4.165 4.170 -0.005 0.000 0.315 684 I C 1.873 178.018 176.117 0.045 0.000 1.262 684 I CA 0.155 61.572 61.300 0.194 0.000 1.298 684 I CB 0.339 38.523 38.000 0.306 0.000 1.257 684 I HN -0.190 nan 8.210 nan 0.000 0.444 685 V N 2.264 122.253 119.914 0.125 0.000 2.453 685 V HA -0.224 3.893 4.120 -0.005 0.000 0.252 685 V C 1.957 177.961 176.094 -0.150 0.000 1.068 685 V CA 2.041 64.266 62.300 -0.125 0.000 1.070 685 V CB -0.135 31.741 31.823 0.088 0.000 0.664 685 V HN 0.358 nan 8.190 nan 0.000 0.461 686 L N 0.224 121.458 121.223 0.018 0.000 2.607 686 L HA 0.144 4.481 4.340 -0.005 0.000 0.228 686 L C 1.199 178.064 176.870 -0.008 0.000 1.123 686 L CA 0.455 55.330 54.840 0.057 0.000 0.890 686 L CB -0.574 41.627 42.059 0.237 0.000 1.103 686 L HN 0.462 nan 8.230 nan 0.000 0.468 687 T N -1.925 112.527 114.554 -0.170 0.000 2.898 687 T HA 0.238 4.585 4.350 -0.005 0.000 0.301 687 T C -2.469 171.923 174.700 -0.513 0.000 1.049 687 T CA -1.527 60.212 62.100 -0.602 0.000 1.095 687 T CB 0.586 69.164 68.868 -0.483 0.000 0.976 687 T HN -0.173 nan 8.240 nan 0.000 0.539 688 P HA 0.244 nan 4.420 nan 0.000 0.266 688 P C -0.682 176.525 177.300 -0.157 0.000 1.215 688 P CA 0.197 63.102 63.100 -0.325 0.000 0.763 688 P CB 0.201 31.713 31.700 -0.313 0.000 0.806 689 M N 2.809 122.280 119.600 -0.215 0.000 2.326 689 M HA 0.332 4.809 4.480 -0.005 0.000 0.306 689 M C 0.230 176.321 176.300 -0.348 0.000 1.054 689 M CA -0.807 54.335 55.300 -0.263 0.000 0.922 689 M CB 2.599 34.970 32.600 -0.381 0.000 1.632 689 M HN 0.129 nan 8.290 nan 0.000 0.436 690 K N 1.944 122.061 120.400 -0.472 0.000 2.180 690 K HA 0.393 4.710 4.320 -0.005 0.000 0.251 690 K C -2.435 173.992 176.600 -0.289 0.000 1.014 690 K CA -1.458 54.556 56.287 -0.455 0.000 0.913 690 K CB -0.066 32.081 32.500 -0.588 0.000 1.008 690 K HN 0.259 nan 8.250 nan 0.000 0.490 691 P HA -0.042 nan 4.420 nan 0.000 0.268 691 P C 0.496 177.748 177.300 -0.080 0.000 1.208 691 P CA 0.162 63.184 63.100 -0.130 0.000 0.777 691 P CB 0.434 32.081 31.700 -0.088 0.000 0.875 692 L N 0.976 122.198 121.223 -0.002 0.000 2.131 692 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 692 L C 1.294 178.178 176.870 0.023 0.000 1.092 692 L CA 1.552 56.421 54.840 0.048 0.000 0.759 692 L CB -0.679 41.464 42.059 0.140 0.000 0.903 692 L HN 0.383 nan 8.230 nan 0.000 0.435 693 E N 0.166 120.373 120.200 0.011 0.000 2.357 693 E HA 0.017 4.364 4.350 -0.005 0.000 0.194 693 E C 0.017 176.605 176.600 -0.021 0.000 1.177 693 E CA 0.039 56.440 56.400 0.001 0.000 0.998 693 E CB -0.216 29.484 29.700 0.000 0.000 1.106 693 E HN 0.123 nan 8.360 nan 0.000 0.470 694 S N 2.464 118.142 115.700 -0.037 0.000 2.410 694 S HA 0.298 4.765 4.470 -0.005 0.000 0.304 694 S C -2.187 172.393 174.600 -0.034 0.000 1.095 694 S CA -1.413 56.754 58.200 -0.054 0.000 1.089 694 S CB 0.690 63.830 63.200 -0.100 0.000 0.968 694 S HN 0.072 nan 8.310 nan 0.000 0.480 695 P HA 0.413 nan 4.420 nan 0.000 0.265 695 P C 0.399 177.692 177.300 -0.012 0.000 1.187 695 P CA 0.502 63.594 63.100 -0.013 0.000 0.766 695 P CB 0.356 32.050 31.700 -0.011 0.000 0.820 696 G N 2.403 111.200 108.800 -0.005 0.000 2.361 696 G HA2 0.202 4.159 3.960 -0.005 0.000 0.305 696 G HA3 0.202 4.159 3.960 -0.005 0.000 0.305 696 G C -3.299 171.603 174.900 0.004 0.000 1.367 696 G CA -1.036 44.064 45.100 -0.001 0.000 0.951 696 G HN 0.299 nan 8.290 nan 0.000 0.615 697 P HA 0.251 nan 4.420 nan 0.000 0.261 697 P C -1.878 175.428 177.300 0.011 0.000 1.203 697 P CA -0.736 62.370 63.100 0.009 0.000 0.767 697 P CB 0.699 32.406 31.700 0.011 0.000 0.785 698 P HA -0.217 nan 4.420 nan 0.000 0.218 698 P C 1.201 178.512 177.300 0.018 0.000 1.146 698 P CA 1.301 64.410 63.100 0.015 0.000 0.813 698 P CB -0.090 31.619 31.700 0.014 0.000 0.778 699 E N -0.362 119.848 120.200 0.017 0.000 2.338 699 E HA -0.153 4.194 4.350 -0.005 0.000 0.197 699 E C 0.999 177.613 176.600 0.025 0.000 1.007 699 E CA 1.042 57.453 56.400 0.019 0.000 0.849 699 E CB -0.631 29.079 29.700 0.016 0.000 0.774 699 E HN 0.380 nan 8.360 nan 0.000 0.506 700 E N 0.815 121.029 120.200 0.024 0.000 2.498 700 E HA 0.047 4.394 4.350 -0.005 0.000 0.203 700 E C 0.146 176.763 176.600 0.029 0.000 1.013 700 E CA -0.192 56.226 56.400 0.029 0.000 0.927 700 E CB -0.027 29.689 29.700 0.026 0.000 1.012 700 E HN 0.099 nan 8.360 nan 0.000 0.482 701 N N 2.515 121.230 118.700 0.025 0.000 2.448 701 N HA 0.006 4.743 4.740 -0.005 0.000 0.250 701 N C 1.068 176.604 175.510 0.043 0.000 1.136 701 N CA -0.039 53.022 53.050 0.018 0.000 0.953 701 N CB 0.307 38.805 38.487 0.018 0.000 1.251 701 N HN -0.082 nan 8.380 nan 0.000 0.502 702 I N 2.784 123.377 120.570 0.037 0.000 2.151 702 I HA -0.200 3.967 4.170 -0.005 0.000 0.243 702 I C 2.303 178.501 176.117 0.135 0.000 1.080 702 I CA 1.206 62.549 61.300 0.072 0.000 1.339 702 I CB -1.654 36.368 38.000 0.037 0.000 1.039 702 I HN 0.529 nan 8.210 nan 0.000 0.409 703 G N 0.737 109.598 108.800 0.101 0.000 2.418 703 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.217 703 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.217 703 G C 1.789 176.887 174.900 0.329 0.000 1.158 703 G CA 0.621 45.893 45.100 0.286 0.000 0.771 703 G HN 0.318 nan 8.290 nan 0.000 0.545 704 L N 0.423 121.741 121.223 0.158 0.000 2.056 704 L HA 0.071 4.408 4.340 -0.005 0.000 0.207 704 L C 2.860 179.767 176.870 0.063 0.000 1.078 704 L CA 1.423 56.310 54.840 0.077 0.000 0.749 704 L CB -0.276 41.812 42.059 0.048 0.000 0.901 704 L HN 0.000 nan 8.230 nan 0.000 0.433 705 R N -1.203 119.352 120.500 0.092 0.000 2.092 705 R HA -0.155 4.182 4.340 -0.005 0.000 0.231 705 R C 2.216 178.565 176.300 0.081 0.000 1.119 705 R CA 1.518 57.660 56.100 0.070 0.000 0.970 705 R CB -1.379 28.968 30.300 0.079 0.000 0.864 705 R HN 0.403 nan 8.270 nan 0.000 0.440 706 F N 1.341 121.301 119.950 0.017 0.000 2.102 706 F HA -0.111 4.414 4.527 -0.004 0.000 0.298 706 F C 2.099 177.838 175.800 -0.101 0.000 1.105 706 F CA 1.313 59.319 58.000 0.011 0.000 1.239 706 F CB -0.181 38.900 39.000 0.135 0.000 0.991 706 F HN -0.119 nan 8.300 nan 0.000 0.474 707 L N -0.111 121.106 121.223 -0.009 0.000 2.141 707 L HA -0.205 4.132 4.340 -0.005 0.000 0.209 707 L C 2.405 179.149 176.870 -0.211 0.000 1.094 707 L CA 1.248 55.940 54.840 -0.247 0.000 0.763 707 L CB -0.607 41.215 42.059 -0.395 0.000 0.908 707 L HN 0.093 nan 8.230 nan 0.000 0.437 708 K N -0.345 119.974 120.400 -0.134 0.000 2.057 708 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 708 K C 2.051 178.573 176.600 -0.131 0.000 1.049 708 K CA 1.147 57.370 56.287 -0.106 0.000 0.931 708 K CB -0.124 32.341 32.500 -0.059 0.000 0.714 708 K HN 0.088 nan 8.250 nan 0.000 0.440 709 V N 1.947 121.759 119.914 -0.170 0.000 2.407 709 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 709 V C 2.215 178.169 176.094 -0.233 0.000 1.055 709 V CA 1.286 63.470 62.300 -0.193 0.000 1.049 709 V CB -0.364 31.318 31.823 -0.235 0.000 0.662 709 V HN 0.295 nan 8.190 nan 0.000 0.455 710 I N 0.257 120.633 120.570 -0.323 0.000 2.208 710 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 710 I C 2.304 178.321 176.117 -0.166 0.000 1.097 710 I CA 1.704 62.838 61.300 -0.276 0.000 1.363 710 I CB -1.204 36.611 38.000 -0.308 0.000 1.051 710 I HN 0.365 nan 8.210 nan 0.000 0.413 711 D N 0.792 121.104 120.400 -0.146 0.000 2.097 711 D HA -0.129 4.508 4.640 -0.005 0.000 0.195 711 D C 2.356 178.610 176.300 -0.076 0.000 0.989 711 D CA 1.145 55.088 54.000 -0.095 0.000 0.827 711 D CB -0.112 40.639 40.800 -0.081 0.000 0.966 711 D HN 0.326 nan 8.370 nan 0.000 0.456 712 I N 0.480 121.002 120.570 -0.081 0.000 2.179 712 I HA -0.223 3.944 4.170 -0.005 0.000 0.242 712 I C 2.478 178.561 176.117 -0.057 0.000 1.088 712 I CA 0.569 61.833 61.300 -0.061 0.000 1.357 712 I CB -0.229 37.735 38.000 -0.060 0.000 1.051 712 I HN -0.115 nan 8.210 nan 0.000 0.409 713 V N 1.129 120.998 119.914 -0.075 0.000 2.237 713 V HA -0.309 3.808 4.120 -0.005 0.000 0.245 713 V C 2.768 178.835 176.094 -0.046 0.000 1.046 713 V CA 2.701 64.964 62.300 -0.062 0.000 1.007 713 V CB -1.208 30.566 31.823 -0.082 0.000 0.638 713 V HN 0.646 nan 8.190 nan 0.000 0.445 714 T N -2.058 112.464 114.554 -0.053 0.000 2.881 714 T HA -0.215 4.132 4.350 -0.005 0.000 0.270 714 T C 1.532 176.215 174.700 -0.029 0.000 1.068 714 T CA 2.068 64.146 62.100 -0.037 0.000 1.131 714 T CB -0.740 68.104 68.868 -0.040 0.000 0.871 714 T HN 0.613 nan 8.240 nan 0.000 0.479 715 N N 0.582 119.263 118.700 -0.033 0.000 2.207 715 N HA -0.036 4.701 4.740 -0.005 0.000 0.182 715 N C 1.876 177.374 175.510 -0.019 0.000 1.020 715 N CA 1.358 54.393 53.050 -0.025 0.000 0.858 715 N CB -0.182 38.289 38.487 -0.027 0.000 0.991 715 N HN 0.329 nan 8.380 nan 0.000 0.427 716 T N 1.703 116.245 114.554 -0.020 0.000 2.788 716 T HA -0.090 4.257 4.350 -0.005 0.000 0.268 716 T C 1.870 176.567 174.700 -0.006 0.000 1.044 716 T CA 0.571 62.664 62.100 -0.012 0.000 1.139 716 T CB -0.221 68.639 68.868 -0.013 0.000 0.867 716 T HN 0.089 nan 8.240 nan 0.000 0.454 717 L N 1.517 122.735 121.223 -0.009 0.000 1.955 717 L HA -0.130 4.207 4.340 -0.005 0.000 0.213 717 L C 2.434 179.300 176.870 -0.006 0.000 1.072 717 L CA 1.866 56.704 54.840 -0.003 0.000 0.755 717 L CB -0.825 41.230 42.059 -0.006 0.000 0.888 717 L HN 0.234 nan 8.230 nan 0.000 0.432 718 Q N -0.990 118.802 119.800 -0.013 0.000 2.376 718 Q HA -0.254 4.083 4.340 -0.005 0.000 0.211 718 Q C 1.921 177.910 176.000 -0.018 0.000 0.986 718 Q CA 1.578 57.370 55.803 -0.018 0.000 0.886 718 Q CB -0.180 28.546 28.738 -0.020 0.000 0.927 718 Q HN 0.690 nan 8.270 nan 0.000 0.457 719 Q N -0.083 119.710 119.800 -0.011 0.000 2.319 719 Q HA 0.012 4.349 4.340 -0.005 0.000 0.202 719 Q C -0.170 175.829 176.000 -0.001 0.000 0.896 719 Q CA -0.156 55.641 55.803 -0.009 0.000 0.942 719 Q CB 0.600 29.334 28.738 -0.006 0.000 1.083 719 Q HN 0.150 nan 8.270 nan 0.000 0.510 720 D N 0.737 121.141 120.400 0.006 0.000 2.313 720 D HA 0.086 4.723 4.640 -0.005 0.000 0.239 720 D C -1.928 174.378 176.300 0.009 0.000 1.142 720 D CA -2.082 51.937 54.000 0.031 0.000 0.847 720 D CB 1.668 42.497 40.800 0.048 0.000 1.082 720 D HN -0.104 nan 8.370 nan 0.000 0.480 721 P HA -0.127 nan 4.420 nan 0.000 0.217 721 P C 0.312 177.427 177.300 -0.308 0.000 1.148 721 P CA 1.196 64.195 63.100 -0.169 0.000 0.828 721 P CB 0.063 31.641 31.700 -0.203 0.000 0.783 722 Y N -2.172 118.123 120.300 -0.007 0.000 2.458 722 Y HA 0.388 4.935 4.550 -0.005 0.000 0.256 722 Y C 2.206 178.102 175.900 -0.007 0.000 1.159 722 Y CA -0.045 58.051 58.100 -0.007 0.000 1.261 722 Y CB -0.825 37.632 38.460 -0.005 0.000 1.119 722 Y HN -0.127 nan 8.280 nan 0.000 0.524 723 A N 0.527 123.401 122.820 0.091 0.000 1.915 723 A HA -0.280 4.037 4.320 -0.005 0.000 0.220 723 A C 2.315 179.923 177.584 0.041 0.000 1.198 723 A CA 2.834 54.904 52.037 0.055 0.000 0.647 723 A CB -1.324 17.690 19.000 0.023 0.000 0.825 723 A HN 0.358 nan 8.150 nan 0.000 0.456 724 V N -2.672 117.252 119.914 0.017 0.000 2.568 724 V HA -0.263 3.854 4.120 -0.005 0.000 0.253 724 V C 2.015 178.126 176.094 0.029 0.000 1.072 724 V CA 2.102 64.407 62.300 0.008 0.000 1.084 724 V CB -1.049 30.764 31.823 -0.018 0.000 0.676 724 V HN 0.537 nan 8.190 nan 0.000 0.469 725 Q N 0.492 120.329 119.800 0.061 0.000 2.369 725 Q HA 0.022 4.359 4.340 -0.005 0.000 0.206 725 Q C 0.990 177.028 176.000 0.062 0.000 0.963 725 Q CA 0.931 56.782 55.803 0.080 0.000 0.894 725 Q CB -0.458 28.375 28.738 0.158 0.000 0.965 725 Q HN 0.739 nan 8.270 nan 0.000 0.475 726 D N 1.646 122.080 120.400 0.057 0.000 2.517 726 D HA -0.024 4.613 4.640 -0.005 0.000 0.220 726 D C 0.576 176.895 176.300 0.031 0.000 1.158 726 D CA -0.070 53.954 54.000 0.040 0.000 0.992 726 D CB 0.335 41.158 40.800 0.039 0.000 1.058 726 D HN -0.054 nan 8.370 nan 0.000 0.516 727 D N 2.639 123.055 120.400 0.026 0.000 2.144 727 D HA -0.210 4.427 4.640 -0.005 0.000 0.199 727 D C 1.430 177.743 176.300 0.022 0.000 0.984 727 D CA 1.052 55.066 54.000 0.023 0.000 0.834 727 D CB 0.293 41.104 40.800 0.019 0.000 0.955 727 D HN 0.633 nan 8.370 nan 0.000 0.465 728 E N -0.728 119.482 120.200 0.018 0.000 2.017 728 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 728 E C 1.883 178.497 176.600 0.023 0.000 0.997 728 E CA 1.836 58.244 56.400 0.014 0.000 0.804 728 E CB -0.109 29.594 29.700 0.006 0.000 0.757 728 E HN 0.149 nan 8.360 nan 0.000 0.448 729 T N 1.512 116.081 114.554 0.026 0.000 2.684 729 T HA -0.188 4.159 4.350 -0.005 0.000 0.267 729 T C 1.754 176.481 174.700 0.045 0.000 1.036 729 T CA 1.296 63.416 62.100 0.034 0.000 1.148 729 T CB -0.359 68.526 68.868 0.028 0.000 0.863 729 T HN 0.102 nan 8.240 nan 0.000 0.436 730 L N 1.337 122.584 121.223 0.040 0.000 2.079 730 L HA 0.068 4.405 4.340 -0.005 0.000 0.210 730 L C 2.556 179.464 176.870 0.063 0.000 1.081 730 L CA 1.879 56.745 54.840 0.044 0.000 0.752 730 L CB -1.250 40.828 42.059 0.032 0.000 0.896 730 L HN 0.325 nan 8.230 nan 0.000 0.433 731 G N -1.542 107.294 108.800 0.060 0.000 2.402 731 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.216 731 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.216 731 G C 1.542 176.516 174.900 0.123 0.000 1.162 731 G CA 0.978 46.125 45.100 0.078 0.000 0.777 731 G HN 0.321 nan 8.290 nan 0.000 0.539 732 V N 0.782 120.760 119.914 0.107 0.000 2.358 732 V HA -0.118 3.999 4.120 -0.005 0.000 0.246 732 V C 2.663 178.915 176.094 0.263 0.000 1.047 732 V CA 1.535 63.935 62.300 0.167 0.000 1.035 732 V CB -0.493 31.393 31.823 0.105 0.000 0.658 732 V HN 0.345 nan 8.190 nan 0.000 0.452 733 L N -0.444 120.879 121.223 0.166 0.000 2.042 733 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 733 L C 2.321 179.277 176.870 0.144 0.000 1.076 733 L CA 2.094 57.016 54.840 0.137 0.000 0.749 733 L CB -0.583 41.519 42.059 0.071 0.000 0.893 733 L HN 0.176 nan 8.230 nan 0.000 0.432 734 M N -2.040 117.649 119.600 0.148 0.000 2.159 734 M HA -0.230 4.247 4.480 -0.005 0.000 0.263 734 M C 2.195 178.605 176.300 0.184 0.000 1.063 734 M CA 1.575 56.956 55.300 0.136 0.000 1.110 734 M CB -1.614 31.060 32.600 0.122 0.000 1.374 734 M HN 0.606 nan 8.290 nan 0.000 0.411 735 W N 1.466 122.805 121.300 0.065 0.000 2.381 735 W HA -0.121 4.536 4.660 -0.004 0.000 0.301 735 W C 1.964 178.544 176.519 0.102 0.000 1.205 735 W CA 1.289 58.681 57.345 0.079 0.000 1.285 735 W CB -0.365 29.137 29.460 0.070 0.000 1.133 735 W HN 0.088 nan 8.180 nan 0.000 0.521 736 I N 0.457 121.111 120.570 0.141 0.000 2.179 736 I HA -0.365 3.802 4.170 -0.005 0.000 0.242 736 I C 2.451 178.529 176.117 -0.065 0.000 1.088 736 I CA 1.545 62.823 61.300 -0.037 0.000 1.357 736 I CB -0.823 37.286 38.000 0.180 0.000 1.051 736 I HN -0.008 nan 8.210 nan 0.000 0.409 737 L N 0.135 121.358 121.223 0.001 0.000 2.079 737 L HA -0.266 4.071 4.340 -0.005 0.000 0.210 737 L C 2.231 179.070 176.870 -0.050 0.000 1.081 737 L CA 1.410 56.245 54.840 -0.008 0.000 0.752 737 L CB -0.731 41.333 42.059 0.008 0.000 0.896 737 L HN 0.281 nan 8.230 nan 0.000 0.433 738 D N 0.037 120.394 120.400 -0.072 0.000 2.092 738 D HA -0.186 4.451 4.640 -0.005 0.000 0.193 738 D C 2.354 178.601 176.300 -0.089 0.000 0.994 738 D CA 1.264 55.225 54.000 -0.064 0.000 0.828 738 D CB 0.114 40.887 40.800 -0.046 0.000 0.963 738 D HN 0.018 nan 8.370 nan 0.000 0.450 739 R N 0.032 120.357 120.500 -0.291 0.000 2.115 739 R HA 0.060 4.396 4.340 -0.005 0.000 0.230 739 R C 2.427 178.681 176.300 -0.078 0.000 1.111 739 R CA 0.562 56.511 56.100 -0.251 0.000 0.976 739 R CB -0.641 29.316 30.300 -0.572 0.000 0.870 739 R HN 0.164 nan 8.270 nan 0.000 0.445 740 S N 1.244 116.929 115.700 -0.024 0.000 2.383 740 S HA 0.007 4.474 4.470 -0.005 0.000 0.227 740 S C 2.038 176.727 174.600 0.147 0.000 1.026 740 S CA 0.681 58.983 58.200 0.170 0.000 0.981 740 S CB -0.118 63.186 63.200 0.174 0.000 0.818 740 S HN 0.211 nan 8.310 nan 0.000 0.472 741 I N 0.896 121.436 120.570 -0.050 0.000 2.454 741 I HA -0.175 3.992 4.170 -0.005 0.000 0.254 741 I C 1.456 177.396 176.117 -0.296 0.000 1.156 741 I CA 1.123 62.305 61.300 -0.198 0.000 1.433 741 I CB -0.251 37.530 38.000 -0.365 0.000 1.082 741 I HN 0.347 nan 8.210 nan 0.000 0.432 742 H N -0.364 118.721 119.070 0.025 0.000 2.520 742 H HA 0.212 4.764 4.556 -0.006 0.000 0.284 742 H C 0.192 175.504 175.328 -0.027 0.000 1.037 742 H CA -0.123 55.925 56.048 -0.002 0.000 1.168 742 H CB -0.234 29.513 29.762 -0.024 0.000 1.497 742 H HN 0.166 nan 8.280 nan 0.000 0.547 743 N N 1.854 120.581 118.700 0.044 0.000 2.408 743 N HA -0.028 4.709 4.740 -0.005 0.000 0.257 743 N C 0.913 176.344 175.510 -0.132 0.000 1.064 743 N CA 0.092 53.076 53.050 -0.110 0.000 0.952 743 N CB 0.920 39.238 38.487 -0.282 0.000 1.093 743 N HN 0.245 nan 8.380 nan 0.000 0.490 744 E N 2.409 122.539 120.200 -0.117 0.000 2.219 744 E HA -0.219 4.128 4.350 -0.005 0.000 0.198 744 E C 1.227 177.746 176.600 -0.134 0.000 0.998 744 E CA 1.373 57.724 56.400 -0.081 0.000 0.818 744 E CB 0.058 29.727 29.700 -0.052 0.000 0.741 744 E HN 0.729 nan 8.360 nan 0.000 0.477 745 A N 0.292 122.927 122.820 -0.308 0.000 2.121 745 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 745 A C 1.180 178.623 177.584 -0.236 0.000 1.154 745 A CA 0.825 52.642 52.037 -0.368 0.000 0.679 745 A CB -0.164 18.468 19.000 -0.613 0.000 0.795 745 A HN 0.149 nan 8.150 nan 0.000 0.458 746 F N -1.206 118.729 119.950 -0.025 0.000 2.647 746 F HA 0.301 4.826 4.527 -0.004 0.000 0.300 746 F C 1.570 177.398 175.800 0.047 0.000 1.106 746 F CA -0.627 57.386 58.000 0.023 0.000 1.313 746 F CB -0.791 38.208 39.000 -0.003 0.000 1.007 746 F HN 0.226 nan 8.300 nan 0.000 0.536 747 M N 0.747 120.437 119.600 0.149 0.000 2.147 747 M HA -0.321 4.156 4.480 -0.005 0.000 0.253 747 M C 1.237 177.586 176.300 0.082 0.000 1.075 747 M CA 2.040 57.392 55.300 0.087 0.000 1.085 747 M CB -0.158 32.467 32.600 0.041 0.000 1.305 747 M HN 0.021 nan 8.290 nan 0.000 0.409 748 N N -0.959 117.795 118.700 0.090 0.000 2.434 748 N HA -0.025 4.712 4.740 -0.005 0.000 0.196 748 N C 0.463 175.919 175.510 -0.090 0.000 1.183 748 N CA 0.595 53.647 53.050 0.004 0.000 0.849 748 N CB -0.136 38.340 38.487 -0.019 0.000 0.992 748 N HN 0.582 nan 8.380 nan 0.000 0.460 749 H N -1.203 117.894 119.070 0.045 0.000 3.398 749 H HA 0.294 4.847 4.556 -0.006 0.000 0.260 749 H C 1.469 176.790 175.328 -0.012 0.000 1.189 749 H CA 0.019 56.072 56.048 0.009 0.000 1.145 749 H CB 0.846 30.602 29.762 -0.009 0.000 1.599 749 H HN 0.126 nan 8.280 nan 0.000 0.615 750 A N 0.676 123.555 122.820 0.097 0.000 1.927 750 A HA -0.236 4.081 4.320 -0.005 0.000 0.220 750 A C 2.563 180.142 177.584 -0.007 0.000 1.185 750 A CA 2.247 54.300 52.037 0.027 0.000 0.639 750 A CB -0.570 18.431 19.000 0.001 0.000 0.820 750 A HN 0.316 nan 8.150 nan 0.000 0.451 751 S N -0.998 114.694 115.700 -0.013 0.000 2.356 751 S HA -0.233 4.234 4.470 -0.005 0.000 0.223 751 S C 2.143 176.735 174.600 -0.014 0.000 1.032 751 S CA 1.870 60.054 58.200 -0.027 0.000 1.005 751 S CB -0.344 62.833 63.200 -0.038 0.000 0.867 751 S HN 0.631 nan 8.310 nan 0.000 0.449 752 Q N 0.898 120.701 119.800 0.004 0.000 2.170 752 Q HA 0.112 4.449 4.340 -0.005 0.000 0.203 752 Q C 2.149 178.162 176.000 0.021 0.000 0.976 752 Q CA 1.231 57.050 55.803 0.026 0.000 0.858 752 Q CB -0.384 28.401 28.738 0.077 0.000 0.907 752 Q HN 0.508 nan 8.270 nan 0.000 0.433 753 L N 0.103 121.333 121.223 0.011 0.000 2.072 753 L HA -0.158 4.179 4.340 -0.005 0.000 0.205 753 L C 2.054 178.922 176.870 -0.004 0.000 1.079 753 L CA 1.210 56.040 54.840 -0.016 0.000 0.752 753 L CB -0.286 41.749 42.059 -0.041 0.000 0.906 753 L HN 0.153 nan 8.230 nan 0.000 0.436 754 K N -0.139 120.254 120.400 -0.011 0.000 2.057 754 K HA -0.169 4.148 4.320 -0.005 0.000 0.207 754 K C 1.687 178.315 176.600 0.048 0.000 1.049 754 K CA 1.468 57.754 56.287 -0.001 0.000 0.931 754 K CB -0.196 32.280 32.500 -0.040 0.000 0.714 754 K HN 0.240 nan 8.250 nan 0.000 0.440 755 D N 1.284 121.707 120.400 0.037 0.000 2.084 755 D HA -0.171 4.466 4.640 -0.005 0.000 0.194 755 D C 1.878 178.255 176.300 0.128 0.000 0.990 755 D CA 0.820 54.871 54.000 0.085 0.000 0.826 755 D CB -0.340 40.488 40.800 0.047 0.000 0.971 755 D HN 0.061 nan 8.370 nan 0.000 0.453 756 L N 0.731 121.995 121.223 0.067 0.000 1.990 756 L HA -0.240 4.097 4.340 -0.005 0.000 0.213 756 L C 2.373 179.279 176.870 0.060 0.000 1.072 756 L CA 1.571 56.438 54.840 0.046 0.000 0.755 756 L CB -0.165 41.899 42.059 0.009 0.000 0.889 756 L HN 0.018 nan 8.230 nan 0.000 0.432 757 K N -0.903 119.539 120.400 0.070 0.000 2.147 757 K HA -0.264 4.053 4.320 -0.005 0.000 0.205 757 K C 2.101 178.778 176.600 0.128 0.000 1.049 757 K CA 1.651 57.986 56.287 0.079 0.000 0.936 757 K CB -0.239 32.306 32.500 0.074 0.000 0.722 757 K HN 0.224 nan 8.250 nan 0.000 0.446 758 F N 1.826 121.775 119.950 -0.002 0.000 2.146 758 F HA -0.104 4.420 4.527 -0.004 0.000 0.298 758 F C 1.827 177.627 175.800 0.001 0.000 1.096 758 F CA 1.453 59.454 58.000 0.001 0.000 1.275 758 F CB -0.089 38.910 39.000 -0.001 0.000 1.008 758 F HN -0.098 nan 8.300 nan 0.000 0.480 759 K N 0.525 120.937 120.400 0.021 0.000 2.032 759 K HA -0.129 4.188 4.320 -0.005 0.000 0.209 759 K C 2.116 178.651 176.600 -0.108 0.000 1.048 759 K CA 1.716 57.958 56.287 -0.075 0.000 0.927 759 K CB -0.797 31.705 32.500 0.002 0.000 0.712 759 K HN 0.306 nan 8.250 nan 0.000 0.441 760 L N 0.670 121.860 121.223 -0.055 0.000 2.093 760 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 760 L C 2.204 179.033 176.870 -0.069 0.000 1.085 760 L CA 1.456 56.268 54.840 -0.047 0.000 0.755 760 L CB -0.742 41.310 42.059 -0.011 0.000 0.904 760 L HN 0.261 nan 8.230 nan 0.000 0.435 761 S N -0.891 114.755 115.700 -0.091 0.000 2.469 761 S HA -0.100 4.367 4.470 -0.005 0.000 0.238 761 S C 1.658 176.164 174.600 -0.156 0.000 0.998 761 S CA 0.698 58.840 58.200 -0.097 0.000 0.957 761 S CB -0.130 63.024 63.200 -0.077 0.000 0.764 761 S HN 0.279 nan 8.310 nan 0.000 0.514 762 K N 0.407 120.674 120.400 -0.221 0.000 2.358 762 K HA 0.409 4.726 4.320 -0.005 0.000 0.197 762 K C 0.528 177.051 176.600 -0.128 0.000 1.025 762 K CA -0.083 56.078 56.287 -0.211 0.000 1.104 762 K CB -0.109 32.200 32.500 -0.319 0.000 0.855 762 K HN 0.509 nan 8.250 nan 0.000 0.531 763 M N 0.000 119.542 119.600 -0.096 0.000 2.572 763 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 763 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 763 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 763 M HN 0.000 nan 8.290 nan 0.000 0.411