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 3a0z_1_A DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTXXXX XGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTPE DATA SEQUENCE KR 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 0.000 176.392 176.300 0.154 0.000 1.140 604 M CA 0.000 55.358 55.300 0.096 0.000 0.988 604 M CB 0.000 32.654 32.600 0.091 0.000 1.302 605 E N 0.700 120.968 120.200 0.114 0.000 2.373 605 E HA 0.568 4.918 4.350 -0.001 0.000 0.251 605 E C -2.035 174.644 176.600 0.132 0.000 0.923 605 E CA -0.108 56.376 56.400 0.140 0.000 0.798 605 E CB 0.896 30.636 29.700 0.066 0.000 1.303 605 E HN 0.372 nan 8.360 nan 0.000 0.412 606 F N 2.552 122.540 119.950 0.063 0.000 2.420 606 F HA 0.428 4.954 4.527 -0.001 0.000 0.352 606 F C 0.914 176.783 175.800 0.115 0.000 1.108 606 F CA -0.004 58.057 58.000 0.101 0.000 1.162 606 F CB 1.361 40.398 39.000 0.062 0.000 1.118 606 F HN 0.310 nan 8.300 nan 0.000 0.510 607 T N -0.233 114.481 114.554 0.267 0.000 2.887 607 T HA 0.409 4.759 4.350 -0.001 0.000 0.292 607 T C -0.868 173.984 174.700 0.254 0.000 1.087 607 T CA -1.113 61.132 62.100 0.241 0.000 1.009 607 T CB 1.843 70.841 68.868 0.217 0.000 1.203 607 T HN 0.547 nan 8.240 nan 0.000 0.518 608 E N 0.784 121.090 120.200 0.177 0.000 2.200 608 E HA 0.539 4.889 4.350 -0.001 0.000 0.283 608 E C -1.294 175.408 176.600 0.170 0.000 1.015 608 E CA -0.846 55.602 56.400 0.080 0.000 0.819 608 E CB 0.463 30.191 29.700 0.046 0.000 1.081 608 E HN 0.570 nan 8.360 nan 0.000 0.397 609 F N 1.824 121.804 119.950 0.050 0.000 2.662 609 F HA 0.404 4.931 4.527 -0.001 0.000 0.312 609 F C -0.712 175.117 175.800 0.049 0.000 1.113 609 F CA -1.446 56.580 58.000 0.043 0.000 0.951 609 F CB 0.748 39.768 39.000 0.033 0.000 1.344 609 F HN 0.181 nan 8.300 nan 0.000 0.462 610 N N 2.212 121.075 118.700 0.272 0.000 2.420 610 N HA 0.060 4.800 4.740 -0.001 0.000 0.262 610 N C 0.539 176.243 175.510 0.323 0.000 1.144 610 N CA -0.122 53.041 53.050 0.189 0.000 0.952 610 N CB 1.375 39.959 38.487 0.161 0.000 1.081 610 N HN 0.935 nan 8.380 nan 0.000 0.480 611 L N 5.261 126.609 121.223 0.208 0.000 2.093 611 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 611 L C 1.598 178.624 176.870 0.260 0.000 1.085 611 L CA 1.532 56.547 54.840 0.290 0.000 0.755 611 L CB -0.535 41.623 42.059 0.165 0.000 0.904 611 L HN 0.561 nan 8.230 nan 0.000 0.435 612 N N -0.072 118.781 118.700 0.254 0.000 2.166 612 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 612 N C 1.683 177.343 175.510 0.249 0.000 1.019 612 N CA 1.490 54.744 53.050 0.340 0.000 0.856 612 N CB -0.140 38.561 38.487 0.357 0.000 0.993 612 N HN 0.554 nan 8.380 nan 0.000 0.426 613 E N 0.420 120.743 120.200 0.203 0.000 2.106 613 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 613 E C 1.860 178.523 176.600 0.105 0.000 0.984 613 E CA 0.448 56.939 56.400 0.152 0.000 0.806 613 E CB -0.065 29.719 29.700 0.140 0.000 0.750 613 E HN 0.120 nan 8.360 nan 0.000 0.458 614 L N 1.194 122.486 121.223 0.116 0.000 2.027 614 L HA -0.138 4.202 4.340 -0.001 0.000 0.206 614 L C 2.037 178.918 176.870 0.018 0.000 1.074 614 L CA 1.506 56.368 54.840 0.037 0.000 0.745 614 L CB -0.314 41.769 42.059 0.039 0.000 0.898 614 L HN 0.093 nan 8.230 nan 0.000 0.433 615 I N -0.584 119.982 120.570 -0.007 0.000 2.208 615 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 615 I C 2.607 178.653 176.117 -0.118 0.000 1.097 615 I CA 1.432 62.636 61.300 -0.161 0.000 1.363 615 I CB -0.330 37.349 38.000 -0.535 0.000 1.051 615 I HN 0.266 nan 8.210 nan 0.000 0.413 616 R N 0.288 120.764 120.500 -0.039 0.000 2.115 616 R HA -0.191 4.149 4.340 -0.001 0.000 0.230 616 R C 2.185 178.557 176.300 0.121 0.000 1.111 616 R CA 1.258 57.420 56.100 0.104 0.000 0.976 616 R CB -0.310 30.099 30.300 0.181 0.000 0.870 616 R HN 0.444 nan 8.270 nan 0.000 0.445 617 E N 0.704 120.939 120.200 0.059 0.000 2.077 617 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 617 E C 1.831 178.434 176.600 0.005 0.000 0.989 617 E CA 1.300 57.711 56.400 0.020 0.000 0.800 617 E CB 0.171 29.866 29.700 -0.008 0.000 0.746 617 E HN 0.085 nan 8.360 nan 0.000 0.452 618 V N 0.660 120.595 119.914 0.035 0.000 2.343 618 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 618 V C 2.131 178.314 176.094 0.148 0.000 1.051 618 V CA 1.993 64.348 62.300 0.092 0.000 1.036 618 V CB -0.778 31.116 31.823 0.117 0.000 0.654 618 V HN 0.440 nan 8.190 nan 0.000 0.451 619 Y N 1.098 121.387 120.300 -0.019 0.000 2.114 619 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 619 Y C 2.358 178.191 175.900 -0.111 0.000 1.165 619 Y CA 1.999 60.009 58.100 -0.151 0.000 1.148 619 Y CB -0.588 37.703 38.460 -0.282 0.000 0.972 619 Y HN 0.060 nan 8.280 nan 0.000 0.504 620 V N 0.809 120.566 119.914 -0.262 0.000 2.392 620 V HA -0.337 3.782 4.120 -0.001 0.000 0.249 620 V C 2.539 178.428 176.094 -0.342 0.000 1.059 620 V CA 2.001 64.098 62.300 -0.338 0.000 1.051 620 V CB -0.834 30.918 31.823 -0.119 0.000 0.658 620 V HN 0.489 nan 8.190 nan 0.000 0.455 621 L N -1.528 119.521 121.223 -0.289 0.000 2.131 621 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 621 L C 1.979 178.470 176.870 -0.631 0.000 1.092 621 L CA 1.654 56.229 54.840 -0.441 0.000 0.759 621 L CB -0.373 41.387 42.059 -0.497 0.000 0.903 621 L HN 0.315 nan 8.230 nan 0.000 0.435 622 F N -1.322 118.433 119.950 -0.324 0.000 2.678 622 F HA 0.076 4.602 4.527 -0.001 0.000 0.305 622 F C 2.166 177.720 175.800 -0.409 0.000 1.090 622 F CA -0.165 57.654 58.000 -0.303 0.000 1.272 622 F CB -0.059 38.801 39.000 -0.233 0.000 1.060 622 F HN 0.008 nan 8.300 nan 0.000 0.576 623 E N 1.285 121.174 120.200 -0.518 0.000 2.070 623 E HA -0.296 4.053 4.350 -0.001 0.000 0.197 623 E C 2.112 178.567 176.600 -0.241 0.000 1.004 623 E CA 1.850 57.878 56.400 -0.620 0.000 0.805 623 E CB -0.052 29.217 29.700 -0.718 0.000 0.744 623 E HN 0.553 nan 8.360 nan 0.000 0.451 624 E N 0.154 120.242 120.200 -0.186 0.000 2.077 624 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 624 E C 2.059 178.626 176.600 -0.057 0.000 0.989 624 E CA 1.300 57.639 56.400 -0.102 0.000 0.800 624 E CB 0.006 29.645 29.700 -0.101 0.000 0.746 624 E HN -0.021 nan 8.360 nan 0.000 0.452 625 K N 0.993 121.366 120.400 -0.045 0.000 2.032 625 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 625 K C 1.932 178.546 176.600 0.024 0.000 1.048 625 K CA 1.468 57.761 56.287 0.009 0.000 0.927 625 K CB -0.405 32.139 32.500 0.075 0.000 0.712 625 K HN 0.180 nan 8.250 nan 0.000 0.441 626 I N 0.438 121.022 120.570 0.024 0.000 2.208 626 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 626 I C 2.489 178.643 176.117 0.060 0.000 1.097 626 I CA 1.401 62.733 61.300 0.053 0.000 1.363 626 I CB -0.253 37.788 38.000 0.068 0.000 1.051 626 I HN 0.197 nan 8.210 nan 0.000 0.413 627 R N 0.620 121.143 120.500 0.038 0.000 2.073 627 R HA -0.204 4.135 4.340 -0.001 0.000 0.234 627 R C 2.391 178.709 176.300 0.030 0.000 1.134 627 R CA 1.328 57.453 56.100 0.041 0.000 0.952 627 R CB -0.377 29.936 30.300 0.022 0.000 0.850 627 R HN 0.302 nan 8.270 nan 0.000 0.433 628 K N 0.269 120.679 120.400 0.016 0.000 2.152 628 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 628 K C 1.530 178.141 176.600 0.018 0.000 1.048 628 K CA 1.207 57.501 56.287 0.012 0.000 0.933 628 K CB 0.157 32.659 32.500 0.003 0.000 0.721 628 K HN 0.076 nan 8.250 nan 0.000 0.447 629 M N 0.557 120.173 119.600 0.026 0.000 2.495 629 M HA -0.007 4.472 4.480 -0.001 0.000 0.237 629 M C 0.249 176.570 176.300 0.035 0.000 1.131 629 M CA 0.286 55.602 55.300 0.027 0.000 1.032 629 M CB -1.036 31.581 32.600 0.027 0.000 1.513 629 M HN 0.157 nan 8.290 nan 0.000 0.488 630 N N 1.491 120.218 118.700 0.044 0.000 2.735 630 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 630 N C -0.884 174.666 175.510 0.066 0.000 1.083 630 N CA 0.276 53.358 53.050 0.052 0.000 0.703 630 N CB -1.270 37.241 38.487 0.040 0.000 1.005 630 N HN 0.426 nan 8.380 nan 0.000 0.550 631 I N 0.268 120.888 120.570 0.084 0.000 2.428 631 I HA 0.123 4.292 4.170 -0.001 0.000 0.289 631 I C 0.320 176.529 176.117 0.153 0.000 1.019 631 I CA -0.436 60.929 61.300 0.108 0.000 1.351 631 I CB 0.663 38.731 38.000 0.114 0.000 1.412 631 I HN 0.091 nan 8.210 nan 0.000 0.513 632 D N 6.738 127.228 120.400 0.151 0.000 2.316 632 D HA 0.198 4.838 4.640 -0.001 0.000 0.245 632 D C -0.789 175.647 176.300 0.226 0.000 1.171 632 D CA 0.117 54.218 54.000 0.169 0.000 0.856 632 D CB 1.168 42.041 40.800 0.122 0.000 1.090 632 D HN 0.184 nan 8.370 nan 0.000 0.476 633 F N 3.519 123.525 119.950 0.094 0.000 2.469 633 F HA 0.454 4.980 4.527 -0.001 0.000 0.332 633 F C -0.385 175.432 175.800 0.030 0.000 1.103 633 F CA -0.906 57.145 58.000 0.084 0.000 0.979 633 F CB 0.890 39.963 39.000 0.121 0.000 1.137 633 F HN 0.419 nan 8.300 nan 0.000 0.463 634 C N 4.945 123.829 119.300 -0.693 0.000 2.888 634 C HA 0.786 5.245 4.460 -0.001 0.000 0.308 634 C C -1.620 172.998 174.990 -0.620 0.000 1.213 634 C CA -1.085 57.641 59.018 -0.487 0.000 1.461 634 C CB 0.784 28.410 27.740 -0.190 0.000 1.934 634 C HN 0.880 nan 8.230 nan 0.000 0.474 635 F N 2.000 121.688 119.950 -0.437 0.000 2.518 635 F HA 0.726 5.252 4.527 -0.001 0.000 0.323 635 F C -0.416 175.299 175.800 -0.142 0.000 1.129 635 F CA -0.821 57.020 58.000 -0.264 0.000 0.920 635 F CB 1.413 40.371 39.000 -0.070 0.000 1.160 635 F HN 0.856 nan 8.300 nan 0.000 0.440 636 E N 3.268 123.211 120.200 -0.429 0.000 2.222 636 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 636 E C -1.197 175.060 176.600 -0.571 0.000 0.884 636 E CA -0.956 55.153 56.400 -0.485 0.000 0.764 636 E CB 2.426 31.980 29.700 -0.243 0.000 1.169 636 E HN 0.600 nan 8.360 nan 0.000 0.413 637 T N 0.547 114.790 114.554 -0.519 0.000 2.909 637 T HA 0.160 4.510 4.350 -0.001 0.000 0.299 637 T C -0.459 174.135 174.700 -0.177 0.000 1.073 637 T CA -0.700 61.212 62.100 -0.314 0.000 0.999 637 T CB 1.031 69.703 68.868 -0.327 0.000 1.098 637 T HN 0.547 nan 8.240 nan 0.000 0.477 638 D N 2.337 122.677 120.400 -0.099 0.000 2.339 638 D HA 0.148 4.787 4.640 -0.001 0.000 0.217 638 D C 0.254 176.527 176.300 -0.045 0.000 1.050 638 D CA 0.067 54.027 54.000 -0.068 0.000 0.856 638 D CB 0.127 40.900 40.800 -0.046 0.000 0.922 638 D HN 0.315 nan 8.370 nan 0.000 0.518 639 N N 0.363 119.039 118.700 -0.040 0.000 2.629 639 N HA 0.043 4.783 4.740 -0.001 0.000 0.277 639 N C 0.121 175.627 175.510 -0.007 0.000 1.188 639 N CA -0.218 52.821 53.050 -0.017 0.000 0.835 639 N CB 1.660 40.146 38.487 -0.002 0.000 1.420 639 N HN -0.165 nan 8.380 nan 0.000 0.542 640 E N 1.680 121.873 120.200 -0.012 0.000 2.153 640 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 640 E C -0.139 176.483 176.600 0.038 0.000 0.988 640 E CA 1.597 58.002 56.400 0.009 0.000 0.811 640 E CB 0.176 29.876 29.700 0.001 0.000 0.746 640 E HN 0.528 nan 8.360 nan 0.000 0.466 641 D N 0.292 120.708 120.400 0.026 0.000 2.434 641 D HA 0.020 4.659 4.640 -0.001 0.000 0.232 641 D C -0.264 176.052 176.300 0.026 0.000 1.166 641 D CA -0.190 53.828 54.000 0.030 0.000 0.830 641 D CB -0.230 40.582 40.800 0.020 0.000 0.960 641 D HN 0.145 nan 8.370 nan 0.000 0.497 642 L N 1.664 122.907 121.223 0.033 0.000 2.456 642 L HA 0.128 4.467 4.340 -0.001 0.000 0.277 642 L C 0.198 177.070 176.870 0.004 0.000 1.124 642 L CA 0.198 55.050 54.840 0.020 0.000 0.880 642 L CB -0.042 42.038 42.059 0.035 0.000 1.192 642 L HN -0.193 nan 8.230 nan 0.000 0.463 643 R N 3.754 124.234 120.500 -0.034 0.000 2.787 643 R HA 0.881 5.221 4.340 -0.001 0.000 0.271 643 R C -1.185 175.018 176.300 -0.162 0.000 0.993 643 R CA -0.851 55.192 56.100 -0.094 0.000 0.993 643 R CB 2.177 32.443 30.300 -0.056 0.000 1.155 643 R HN 0.531 nan 8.270 nan 0.000 0.486 644 V N -2.096 117.619 119.914 -0.330 0.000 3.087 644 V HA 0.470 4.589 4.120 -0.001 0.000 0.306 644 V C -0.999 174.869 176.094 -0.377 0.000 1.187 644 V CA -1.106 61.006 62.300 -0.313 0.000 0.999 644 V CB 2.295 33.923 31.823 -0.324 0.000 1.049 644 V HN 0.732 nan 8.190 nan 0.000 0.431 645 E N 1.723 121.849 120.200 -0.124 0.000 2.081 645 E HA 0.782 5.132 4.350 -0.001 0.000 0.276 645 E C -0.155 176.572 176.600 0.211 0.000 0.950 645 E CA -0.154 56.269 56.400 0.037 0.000 0.776 645 E CB 1.665 31.440 29.700 0.125 0.000 1.094 645 E HN 1.194 nan 8.360 nan 0.000 0.402 646 A N 3.001 125.927 122.820 0.178 0.000 2.588 646 A HA 0.320 4.639 4.320 -0.001 0.000 0.290 646 A C -1.439 176.082 177.584 -0.105 0.000 1.136 646 A CA -0.850 51.261 52.037 0.123 0.000 0.681 646 A CB 1.486 20.596 19.000 0.183 0.000 1.282 646 A HN 0.522 nan 8.150 nan 0.000 0.421 647 D N 0.361 120.571 120.400 -0.317 0.000 2.352 647 D HA 0.169 4.808 4.640 -0.001 0.000 0.245 647 D C 1.096 177.369 176.300 -0.044 0.000 1.224 647 D CA -0.130 53.719 54.000 -0.252 0.000 0.879 647 D CB 0.715 41.315 40.800 -0.334 0.000 1.057 647 D HN 0.572 nan 8.370 nan 0.000 0.491 648 R N 2.160 122.602 120.500 -0.098 0.000 2.096 648 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 648 R C 1.503 177.616 176.300 -0.312 0.000 1.127 648 R CA 1.441 57.262 56.100 -0.465 0.000 0.968 648 R CB 0.142 29.971 30.300 -0.785 0.000 0.861 648 R HN 0.383 nan 8.270 nan 0.000 0.440 649 T N 0.779 115.219 114.554 -0.190 0.000 2.788 649 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 649 T C 1.766 176.398 174.700 -0.113 0.000 1.044 649 T CA 1.012 63.030 62.100 -0.137 0.000 1.139 649 T CB -0.062 68.751 68.868 -0.091 0.000 0.867 649 T HN 0.208 nan 8.240 nan 0.000 0.454 650 R N 0.543 120.988 120.500 -0.091 0.000 2.075 650 R HA 0.166 4.506 4.340 -0.001 0.000 0.226 650 R C 2.392 178.618 176.300 -0.124 0.000 1.114 650 R CA 0.602 56.664 56.100 -0.063 0.000 0.972 650 R CB -0.715 29.599 30.300 0.023 0.000 0.869 650 R HN 0.358 nan 8.270 nan 0.000 0.437 651 I N 1.411 121.882 120.570 -0.164 0.000 2.286 651 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 651 I C 2.355 178.376 176.117 -0.160 0.000 1.115 651 I CA 1.179 62.347 61.300 -0.220 0.000 1.392 651 I CB -0.886 37.058 38.000 -0.092 0.000 1.065 651 I HN 0.163 nan 8.210 nan 0.000 0.418 652 K N 0.837 121.150 120.400 -0.145 0.000 2.063 652 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 652 K C 2.130 178.685 176.600 -0.075 0.000 1.048 652 K CA 1.437 57.660 56.287 -0.107 0.000 0.928 652 K CB -0.004 32.416 32.500 -0.133 0.000 0.713 652 K HN 0.359 nan 8.250 nan 0.000 0.442 653 Q N -0.006 119.742 119.800 -0.087 0.000 2.096 653 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 653 Q C 2.132 178.085 176.000 -0.078 0.000 0.982 653 Q CA 1.783 57.546 55.803 -0.067 0.000 0.850 653 Q CB -0.063 28.635 28.738 -0.067 0.000 0.901 653 Q HN 0.186 nan 8.270 nan 0.000 0.422 654 V N 1.210 121.043 119.914 -0.135 0.000 2.255 654 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 654 V C 2.269 178.302 176.094 -0.102 0.000 1.051 654 V CA 1.668 63.859 62.300 -0.182 0.000 1.018 654 V CB -0.580 30.997 31.823 -0.409 0.000 0.641 654 V HN 0.337 nan 8.190 nan 0.000 0.445 655 L N -0.813 120.380 121.223 -0.050 0.000 2.046 655 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 655 L C 2.366 179.251 176.870 0.024 0.000 1.077 655 L CA 1.609 56.481 54.840 0.053 0.000 0.747 655 L CB -0.476 41.637 42.059 0.090 0.000 0.896 655 L HN 0.274 nan 8.230 nan 0.000 0.432 656 I N -0.060 120.536 120.570 0.044 0.000 2.163 656 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 656 I C 2.081 178.202 176.117 0.005 0.000 1.085 656 I CA 1.768 63.145 61.300 0.128 0.000 1.347 656 I CB -0.402 37.683 38.000 0.142 0.000 1.044 656 I HN 0.332 nan 8.210 nan 0.000 0.408 657 N N 0.616 119.293 118.700 -0.040 0.000 2.069 657 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 657 N C 1.864 177.266 175.510 -0.180 0.000 1.031 657 N CA 1.250 54.240 53.050 -0.101 0.000 0.852 657 N CB -0.157 38.266 38.487 -0.108 0.000 1.018 657 N HN 0.237 nan 8.380 nan 0.000 0.423 658 L N -0.182 120.944 121.223 -0.161 0.000 2.093 658 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 658 L C 2.001 178.740 176.870 -0.218 0.000 1.085 658 L CA 0.682 55.401 54.840 -0.203 0.000 0.755 658 L CB -0.369 41.655 42.059 -0.060 0.000 0.904 658 L HN 0.099 nan 8.230 nan 0.000 0.435 659 V N -0.274 119.497 119.914 -0.239 0.000 2.358 659 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 659 V C 2.443 178.189 176.094 -0.579 0.000 1.047 659 V CA 1.820 63.892 62.300 -0.380 0.000 1.035 659 V CB -0.468 31.069 31.823 -0.477 0.000 0.658 659 V HN 0.471 nan 8.190 nan 0.000 0.452 660 Q N 1.066 120.490 119.800 -0.626 0.000 2.077 660 Q HA -0.251 4.089 4.340 -0.001 0.000 0.206 660 Q C 1.993 177.843 176.000 -0.251 0.000 0.989 660 Q CA 2.492 58.050 55.803 -0.408 0.000 0.853 660 Q CB -0.338 28.315 28.738 -0.143 0.000 0.907 660 Q HN 0.636 nan 8.270 nan 0.000 0.418 661 N N 0.073 118.624 118.700 -0.248 0.000 2.120 661 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 661 N C 1.574 176.963 175.510 -0.202 0.000 1.024 661 N CA 1.515 54.426 53.050 -0.232 0.000 0.852 661 N CB -0.708 37.570 38.487 -0.349 0.000 1.003 661 N HN 0.448 nan 8.380 nan 0.000 0.424 662 A N 1.250 123.945 122.820 -0.209 0.000 1.902 662 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 662 A C 2.346 179.855 177.584 -0.126 0.000 1.181 662 A CA 0.967 52.914 52.037 -0.151 0.000 0.623 662 A CB -0.711 18.224 19.000 -0.109 0.000 0.818 662 A HN 0.214 nan 8.150 nan 0.000 0.443 663 I N -0.521 119.966 120.570 -0.139 0.000 2.179 663 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 663 I C 2.542 178.616 176.117 -0.071 0.000 1.088 663 I CA 1.751 62.996 61.300 -0.092 0.000 1.357 663 I CB -0.456 37.480 38.000 -0.106 0.000 1.051 663 I HN 0.422 nan 8.210 nan 0.000 0.409 664 E N 0.790 120.941 120.200 -0.081 0.000 2.077 664 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 664 E C 2.340 178.907 176.600 -0.054 0.000 0.989 664 E CA 1.315 57.681 56.400 -0.057 0.000 0.800 664 E CB -0.188 29.477 29.700 -0.058 0.000 0.746 664 E HN 0.526 nan 8.360 nan 0.000 0.452 665 A N 0.411 123.188 122.820 -0.072 0.000 1.898 665 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 665 A C 2.350 179.888 177.584 -0.075 0.000 1.181 665 A CA 1.924 53.922 52.037 -0.066 0.000 0.620 665 A CB -0.739 18.217 19.000 -0.073 0.000 0.819 665 A HN 0.235 nan 8.150 nan 0.000 0.442 666 T N -1.719 112.779 114.554 -0.092 0.000 2.942 666 T HA 0.361 4.710 4.350 -0.001 0.000 0.265 666 T C 1.205 175.874 174.700 -0.051 0.000 1.062 666 T CA 1.725 63.767 62.100 -0.096 0.000 1.139 666 T CB -0.792 68.001 68.868 -0.126 0.000 0.883 666 T HN 1.561 nan 8.240 nan 0.000 0.468 667 G N 1.148 109.926 108.800 -0.037 0.000 2.601 667 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 667 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 667 G C -0.267 174.630 174.900 -0.004 0.000 1.289 667 G CA 0.152 45.242 45.100 -0.018 0.000 0.920 667 G HN 0.697 nan 8.290 nan 0.000 0.571 668 E N 1.191 121.392 120.200 0.002 0.000 2.452 668 E HA 0.303 4.653 4.350 -0.001 0.000 0.261 668 E C 1.265 177.873 176.600 0.015 0.000 0.987 668 E CA 0.866 57.272 56.400 0.011 0.000 0.926 668 E CB -0.024 29.681 29.700 0.009 0.000 0.934 668 E HN 0.711 nan 8.360 nan 0.000 0.452 669 N N 1.654 120.369 118.700 0.025 0.000 2.753 669 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 669 N C 0.127 175.658 175.510 0.034 0.000 1.097 669 N CA 1.115 54.184 53.050 0.032 0.000 0.786 669 N CB -1.769 36.734 38.487 0.027 0.000 1.137 669 N HN 0.547 nan 8.380 nan 0.000 0.566 670 G N -0.206 108.610 108.800 0.027 0.000 2.508 670 G HA2 0.553 4.512 3.960 -0.001 0.000 0.278 670 G HA3 0.553 4.512 3.960 -0.001 0.000 0.278 670 G C -0.131 174.795 174.900 0.043 0.000 1.389 670 G CA -0.249 44.858 45.100 0.012 0.000 1.050 670 G HN 0.141 nan 8.290 nan 0.000 0.522 671 K N -0.733 119.676 120.400 0.016 0.000 2.535 671 K HA 0.470 4.789 4.320 -0.001 0.000 0.251 671 K C -1.459 175.164 176.600 0.038 0.000 0.942 671 K CA -0.430 55.915 56.287 0.096 0.000 0.798 671 K CB 2.526 35.154 32.500 0.214 0.000 1.267 671 K HN 0.311 nan 8.250 nan 0.000 0.434 672 I N 2.249 122.906 120.570 0.145 0.000 2.533 672 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 672 I C -0.971 175.187 176.117 0.070 0.000 1.056 672 I CA -0.780 60.596 61.300 0.128 0.000 1.057 672 I CB 2.327 40.453 38.000 0.210 0.000 1.240 672 I HN 0.413 nan 8.210 nan 0.000 0.423 673 K N 7.174 127.689 120.400 0.193 0.000 2.426 673 K HA 0.655 4.974 4.320 -0.001 0.000 0.254 673 K C -1.581 175.011 176.600 -0.012 0.000 0.936 673 K CA -0.463 55.814 56.287 -0.016 0.000 0.801 673 K CB 1.697 34.217 32.500 0.033 0.000 1.139 673 K HN 0.540 nan 8.250 nan 0.000 0.424 674 I N 3.055 123.551 120.570 -0.123 0.000 2.392 674 I HA 0.286 4.456 4.170 -0.001 0.000 0.295 674 I C -0.421 175.798 176.117 0.170 0.000 0.985 674 I CA -0.716 60.614 61.300 0.050 0.000 1.221 674 I CB 2.166 40.191 38.000 0.041 0.000 1.366 674 I HN 0.566 nan 8.210 nan 0.000 0.467 675 T N 3.824 118.442 114.554 0.107 0.000 2.841 675 T HA 0.371 4.721 4.350 -0.001 0.000 0.285 675 T C -0.313 174.436 174.700 0.082 0.000 0.991 675 T CA -0.721 61.417 62.100 0.063 0.000 0.966 675 T CB 1.452 70.299 68.868 -0.034 0.000 0.962 675 T HN 0.690 nan 8.240 nan 0.000 0.438 676 S N 2.911 118.690 115.700 0.132 0.000 2.509 676 S HA 0.714 5.183 4.470 -0.001 0.000 0.297 676 S C -0.751 173.854 174.600 0.007 0.000 1.118 676 S CA -0.940 57.310 58.200 0.083 0.000 1.074 676 S CB 1.630 64.951 63.200 0.202 0.000 1.038 676 S HN 0.669 nan 8.310 nan 0.000 0.498 677 E N 0.954 121.148 120.200 -0.011 0.000 2.246 677 E HA 0.248 4.598 4.350 -0.001 0.000 0.266 677 E C -1.821 174.782 176.600 0.006 0.000 0.880 677 E CA -0.635 55.760 56.400 -0.009 0.000 0.762 677 E CB 1.710 31.403 29.700 -0.012 0.000 1.180 677 E HN 0.658 nan 8.360 nan 0.000 0.416 678 D N 4.219 124.626 120.400 0.011 0.000 2.393 678 D HA 0.163 4.803 4.640 -0.001 0.000 0.232 678 D C -0.517 175.807 176.300 0.041 0.000 1.192 678 D CA 0.167 54.179 54.000 0.020 0.000 0.882 678 D CB 0.319 41.128 40.800 0.015 0.000 1.038 678 D HN 0.375 nan 8.370 nan 0.000 0.499 679 M N 2.422 122.053 119.600 0.051 0.000 2.531 679 M HA 0.159 4.639 4.480 -0.001 0.000 0.262 679 M C 0.791 177.161 176.300 0.116 0.000 1.168 679 M CA -0.975 54.378 55.300 0.088 0.000 0.926 679 M CB 0.560 33.213 32.600 0.088 0.000 1.445 679 M HN 0.324 nan 8.290 nan 0.000 0.531 680 Y N 1.213 121.525 120.300 0.019 0.000 2.133 680 Y HA -0.179 4.371 4.550 -0.001 0.000 0.287 680 Y C 2.406 178.317 175.900 0.019 0.000 1.134 680 Y CA 2.400 60.510 58.100 0.015 0.000 1.133 680 Y CB -0.207 38.261 38.460 0.012 0.000 0.987 680 Y HN 0.782 nan 8.280 nan 0.000 0.502 681 T N -2.124 112.406 114.554 -0.040 0.000 3.054 681 T HA 0.236 4.586 4.350 -0.001 0.000 0.255 681 T C 0.050 174.734 174.700 -0.025 0.000 1.035 681 T CA -0.284 61.754 62.100 -0.104 0.000 0.941 681 T CB -0.095 68.765 68.868 -0.013 0.000 1.026 681 T HN 0.325 nan 8.240 nan 0.000 0.533 682 K N 0.513 120.923 120.400 0.018 0.000 2.495 682 K HA 0.736 5.055 4.320 -0.001 0.000 0.268 682 K C -1.243 175.383 176.600 0.045 0.000 1.008 682 K CA -1.138 55.178 56.287 0.048 0.000 0.882 682 K CB 2.271 34.823 32.500 0.087 0.000 1.443 682 K HN 0.039 nan 8.250 nan 0.000 0.447 683 V N -1.787 118.160 119.914 0.054 0.000 2.628 683 V HA 0.675 4.794 4.120 -0.001 0.000 0.306 683 V C -0.709 175.400 176.094 0.025 0.000 1.045 683 V CA -0.905 61.415 62.300 0.034 0.000 0.905 683 V CB 1.553 33.391 31.823 0.025 0.000 0.997 683 V HN 0.900 nan 8.190 nan 0.000 0.436 684 R N 2.723 123.206 120.500 -0.028 0.000 2.534 684 R HA 0.815 5.155 4.340 -0.001 0.000 0.301 684 R C -1.964 174.191 176.300 -0.243 0.000 0.961 684 R CA -0.529 55.505 56.100 -0.110 0.000 0.871 684 R CB 2.258 32.543 30.300 -0.024 0.000 1.170 684 R HN 0.750 nan 8.270 nan 0.000 0.446 685 V N 3.033 122.615 119.914 -0.553 0.000 2.487 685 V HA 0.399 4.519 4.120 -0.001 0.000 0.298 685 V C -0.576 175.227 176.094 -0.485 0.000 1.028 685 V CA -0.645 61.315 62.300 -0.568 0.000 0.860 685 V CB 1.984 33.230 31.823 -0.961 0.000 0.991 685 V HN 0.807 nan 8.190 nan 0.000 0.427 686 S N 3.527 119.089 115.700 -0.231 0.000 2.454 686 S HA 0.685 5.154 4.470 -0.001 0.000 0.306 686 S C -0.477 174.108 174.600 -0.024 0.000 1.100 686 S CA -0.577 57.538 58.200 -0.141 0.000 1.087 686 S CB 1.813 64.953 63.200 -0.101 0.000 1.019 686 S HN 0.454 nan 8.310 nan 0.000 0.480 687 V N 3.765 123.707 119.914 0.047 0.000 2.349 687 V HA 0.411 4.531 4.120 -0.001 0.000 0.284 687 V C -0.901 175.309 176.094 0.195 0.000 1.014 687 V CA -0.672 61.696 62.300 0.112 0.000 0.826 687 V CB 0.712 32.597 31.823 0.103 0.000 1.009 687 V HN 0.941 nan 8.190 nan 0.000 0.431 688 W N 7.413 128.711 121.300 -0.003 0.000 2.606 688 W HA 0.673 5.332 4.660 -0.001 0.000 0.332 688 W C -0.367 176.160 176.519 0.014 0.000 1.052 688 W CA -0.392 56.956 57.345 0.004 0.000 1.223 688 W CB 1.429 30.869 29.460 -0.034 0.000 1.383 688 W HN 0.650 nan 8.180 nan 0.000 0.524 689 N N 3.508 121.681 118.700 -0.878 0.000 2.229 689 N HA 0.383 5.122 4.740 -0.001 0.000 0.298 689 N C -1.119 173.441 175.510 -1.582 0.000 1.114 689 N CA -0.646 51.803 53.050 -1.002 0.000 0.776 689 N CB 1.741 39.975 38.487 -0.422 0.000 1.501 689 N HN 0.421 nan 8.380 nan 0.000 0.474 690 S N 0.219 115.146 115.700 -1.288 0.000 2.576 690 S HA 0.707 5.176 4.470 -0.001 0.000 0.276 690 S C 0.674 175.065 174.600 -0.349 0.000 1.339 690 S CA 0.255 58.053 58.200 -0.670 0.000 1.039 690 S CB 0.662 63.730 63.200 -0.220 0.000 0.902 690 S HN 1.172 nan 8.310 nan 0.000 0.516 691 G N 1.174 109.856 108.800 -0.196 0.000 2.359 691 G HA2 0.374 4.333 3.960 -0.001 0.000 0.293 691 G HA3 0.374 4.333 3.960 -0.001 0.000 0.293 691 G C -3.538 171.323 174.900 -0.064 0.000 1.300 691 G CA -0.864 44.167 45.100 -0.115 0.000 0.888 691 G HN 0.682 nan 8.290 nan 0.000 0.541 692 P HA 0.361 nan 4.420 nan 0.000 0.272 692 P C -2.435 174.860 177.300 -0.008 0.000 1.223 692 P CA -0.888 62.206 63.100 -0.009 0.000 0.784 692 P CB 0.437 32.138 31.700 0.002 0.000 0.923 693 P HA 0.306 nan 4.420 nan 0.000 0.276 693 P C -0.099 177.205 177.300 0.007 0.000 1.244 693 P CA -0.321 62.782 63.100 0.005 0.000 0.801 693 P CB 0.777 32.487 31.700 0.016 0.000 1.006 694 I N 2.967 123.534 120.570 -0.005 0.000 2.452 694 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 694 I C -1.878 174.244 176.117 0.009 0.000 1.079 694 I CA -2.023 59.277 61.300 -0.001 0.000 1.387 694 I CB 0.412 38.392 38.000 -0.033 0.000 1.404 694 I HN 0.163 nan 8.210 nan 0.000 0.522 695 P HA -0.007 nan 4.420 nan 0.000 0.268 695 P C 0.441 177.757 177.300 0.027 0.000 1.205 695 P CA -0.047 63.071 63.100 0.030 0.000 0.771 695 P CB 0.749 32.474 31.700 0.043 0.000 0.858 696 E N 2.884 123.100 120.200 0.027 0.000 2.130 696 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 696 E C 1.542 178.161 176.600 0.033 0.000 0.998 696 E CA 1.962 58.378 56.400 0.027 0.000 0.806 696 E CB -0.384 29.331 29.700 0.025 0.000 0.738 696 E HN 0.649 nan 8.360 nan 0.000 0.459 697 E N -0.363 119.859 120.200 0.037 0.000 2.338 697 E HA -0.142 4.208 4.350 -0.001 0.000 0.197 697 E C 1.437 178.069 176.600 0.052 0.000 1.007 697 E CA 0.898 57.325 56.400 0.045 0.000 0.849 697 E CB -0.166 29.563 29.700 0.048 0.000 0.774 697 E HN 0.341 nan 8.360 nan 0.000 0.506 698 L N -0.027 121.221 121.223 0.041 0.000 2.693 698 L HA 0.231 4.571 4.340 -0.001 0.000 0.235 698 L C 1.968 178.830 176.870 -0.013 0.000 1.127 698 L CA -0.195 54.655 54.840 0.016 0.000 0.914 698 L CB 0.147 42.213 42.059 0.012 0.000 1.193 698 L HN -0.006 nan 8.230 nan 0.000 0.502 699 K N 0.317 120.737 120.400 0.034 0.000 2.147 699 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 699 K C 1.739 178.446 176.600 0.179 0.000 1.049 699 K CA 1.065 57.398 56.287 0.077 0.000 0.936 699 K CB 0.274 32.816 32.500 0.071 0.000 0.722 699 K HN 0.198 nan 8.250 nan 0.000 0.446 700 E N 0.428 120.711 120.200 0.139 0.000 2.102 700 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 700 E C 1.717 178.438 176.600 0.202 0.000 0.971 700 E CA 0.737 57.249 56.400 0.187 0.000 0.821 700 E CB 0.124 29.883 29.700 0.098 0.000 0.777 700 E HN 0.182 nan 8.360 nan 0.000 0.460 701 K N 1.165 121.625 120.400 0.099 0.000 2.152 701 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 701 K C 2.273 178.822 176.600 -0.084 0.000 1.048 701 K CA 1.343 57.680 56.287 0.083 0.000 0.933 701 K CB -0.455 32.115 32.500 0.118 0.000 0.721 701 K HN 0.274 nan 8.250 nan 0.000 0.447 702 I N -2.478 117.862 120.570 -0.384 0.000 2.700 702 I HA -0.173 3.997 4.170 -0.001 0.000 0.261 702 I C 1.193 177.057 176.117 -0.420 0.000 1.219 702 I CA 1.290 62.067 61.300 -0.872 0.000 1.463 702 I CB -0.413 37.071 38.000 -0.859 0.000 1.092 702 I HN -0.098 nan 8.210 nan 0.000 0.452 703 F N 1.453 121.364 119.950 -0.066 0.000 2.797 703 F HA 0.217 4.744 4.527 -0.001 0.000 0.302 703 F C 1.671 177.505 175.800 0.056 0.000 1.130 703 F CA -0.044 57.969 58.000 0.023 0.000 1.387 703 F CB -0.124 38.908 39.000 0.053 0.000 1.107 703 F HN 0.009 nan 8.300 nan 0.000 0.577 704 S N 1.824 117.654 115.700 0.216 0.000 2.565 704 S HA 0.128 4.597 4.470 -0.001 0.000 0.276 704 S C -1.120 173.562 174.600 0.138 0.000 1.326 704 S CA -1.424 56.906 58.200 0.217 0.000 1.045 704 S CB 0.861 64.232 63.200 0.284 0.000 0.918 704 S HN -0.077 nan 8.310 nan 0.000 0.505 705 P HA -0.037 nan 4.420 nan 0.000 0.222 705 P C 0.392 177.447 177.300 -0.408 0.000 1.147 705 P CA 1.162 64.114 63.100 -0.247 0.000 0.790 705 P CB -0.101 31.334 31.700 -0.441 0.000 0.780 706 F N -2.187 117.826 119.950 0.105 0.000 2.693 706 F HA 0.244 4.771 4.527 -0.001 0.000 0.303 706 F C 1.019 176.874 175.800 0.091 0.000 1.097 706 F CA -0.749 57.298 58.000 0.078 0.000 1.330 706 F CB -0.680 38.356 39.000 0.059 0.000 1.067 706 F HN -0.225 nan 8.300 nan 0.000 0.565 707 F N 1.953 121.969 119.950 0.110 0.000 2.543 707 F HA 0.340 4.866 4.527 -0.001 0.000 0.375 707 F C 0.479 176.299 175.800 0.034 0.000 1.075 707 F CA -0.092 57.950 58.000 0.069 0.000 1.225 707 F CB 0.410 39.431 39.000 0.034 0.000 1.099 707 F HN -0.120 nan 8.300 nan 0.000 0.561 708 T N 4.567 118.634 114.554 -0.813 0.000 2.933 708 T HA 0.733 5.083 4.350 -0.001 0.000 0.305 708 T C -0.620 173.655 174.700 -0.710 0.000 1.092 708 T CA -0.024 61.742 62.100 -0.557 0.000 1.008 708 T CB 1.186 69.922 68.868 -0.220 0.000 1.102 708 T HN 0.862 nan 8.240 nan 0.000 0.469 716 L N 1.739 122.976 121.223 0.024 0.000 2.628 716 L HA 0.439 4.779 4.340 -0.001 0.000 0.229 716 L C 1.997 178.787 176.870 -0.132 0.000 1.137 716 L CA 1.112 55.898 54.840 -0.089 0.000 0.909 716 L CB 0.296 42.258 42.059 -0.162 0.000 1.137 716 L HN 1.553 nan 8.230 nan 0.000 0.470 717 G N -0.205 108.546 108.800 -0.081 0.000 2.203 717 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.263 717 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.263 717 G C 1.020 175.874 174.900 -0.077 0.000 1.012 717 G CA 0.768 45.822 45.100 -0.075 0.000 0.749 717 G HN 0.404 nan 8.290 nan 0.000 0.512 718 L N 0.041 121.199 121.223 -0.109 0.000 2.240 718 L HA 0.045 4.384 4.340 -0.001 0.000 0.211 718 L C 2.854 179.797 176.870 0.120 0.000 1.106 718 L CA 1.400 56.182 54.840 -0.096 0.000 0.793 718 L CB -0.382 41.381 42.059 -0.494 0.000 0.927 718 L HN 0.387 nan 8.230 nan 0.000 0.446 719 S N 0.521 116.274 115.700 0.089 0.000 2.368 719 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 719 S C 1.962 176.614 174.600 0.087 0.000 1.030 719 S CA 1.220 59.494 58.200 0.123 0.000 0.999 719 S CB -0.140 63.093 63.200 0.056 0.000 0.844 719 S HN 0.318 nan 8.310 nan 0.000 0.459 720 I N 0.798 121.390 120.570 0.036 0.000 2.315 720 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 720 I C 2.518 178.653 176.117 0.029 0.000 1.117 720 I CA 0.650 61.962 61.300 0.020 0.000 1.404 720 I CB -0.555 37.439 38.000 -0.010 0.000 1.071 720 I HN 0.411 nan 8.210 nan 0.000 0.419 721 C N 0.487 119.806 119.300 0.032 0.000 2.413 721 C HA -0.208 4.251 4.460 -0.001 0.000 0.276 721 C C 3.000 178.039 174.990 0.082 0.000 1.236 721 C CA 1.226 60.261 59.018 0.028 0.000 1.735 721 C CB -1.180 26.584 27.740 0.040 0.000 2.031 721 C HN 0.471 nan 8.230 nan 0.000 0.474 722 R N 1.262 121.867 120.500 0.175 0.000 2.092 722 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 722 R C 2.254 178.612 176.300 0.097 0.000 1.119 722 R CA 1.641 57.833 56.100 0.152 0.000 0.970 722 R CB -0.342 30.058 30.300 0.168 0.000 0.864 722 R HN 0.582 nan 8.270 nan 0.000 0.440 723 K N 0.518 120.969 120.400 0.085 0.000 2.009 723 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 723 K C 1.935 178.584 176.600 0.082 0.000 1.049 723 K CA 1.978 58.307 56.287 0.071 0.000 0.929 723 K CB -0.189 32.344 32.500 0.054 0.000 0.714 723 K HN 0.209 nan 8.250 nan 0.000 0.440 724 I N 1.231 121.843 120.570 0.070 0.000 2.127 724 I HA -0.308 3.862 4.170 -0.001 0.000 0.241 724 I C 2.318 178.543 176.117 0.179 0.000 1.075 724 I CA 0.910 62.274 61.300 0.106 0.000 1.334 724 I CB -0.264 37.748 38.000 0.020 0.000 1.040 724 I HN 0.215 nan 8.210 nan 0.000 0.405 725 I N 0.591 121.199 120.570 0.064 0.000 2.202 725 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 725 I C 2.481 178.695 176.117 0.163 0.000 1.091 725 I CA 1.794 63.133 61.300 0.065 0.000 1.368 725 I CB -1.207 36.810 38.000 0.028 0.000 1.058 725 I HN 0.340 nan 8.210 nan 0.000 0.410 726 E N 0.322 120.600 120.200 0.131 0.000 2.042 726 E HA -0.133 4.217 4.350 -0.001 0.000 0.189 726 E C 1.692 178.357 176.600 0.108 0.000 0.974 726 E CA 0.836 57.306 56.400 0.116 0.000 0.806 726 E CB 0.070 29.817 29.700 0.079 0.000 0.769 726 E HN 0.429 nan 8.360 nan 0.000 0.451 727 D N 0.954 121.411 120.400 0.095 0.000 2.120 727 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 727 D C 1.763 178.110 176.300 0.078 0.000 0.972 727 D CA 0.923 54.968 54.000 0.075 0.000 0.837 727 D CB -0.045 40.790 40.800 0.059 0.000 0.989 727 D HN 0.182 nan 8.370 nan 0.000 0.469 728 E N -0.401 119.858 120.200 0.098 0.000 2.158 728 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 728 E C 1.213 177.797 176.600 -0.027 0.000 0.982 728 E CA 0.776 57.200 56.400 0.041 0.000 0.823 728 E CB 0.077 29.796 29.700 0.032 0.000 0.766 728 E HN 0.406 nan 8.360 nan 0.000 0.468 729 H N -1.674 117.493 119.070 0.162 0.000 2.827 729 H HA 0.251 4.807 4.556 -0.001 0.000 0.269 729 H C 0.882 176.301 175.328 0.153 0.000 1.031 729 H CA 0.444 56.614 56.048 0.205 0.000 1.202 729 H CB 1.501 31.359 29.762 0.159 0.000 1.511 729 H HN 0.239 nan 8.280 nan 0.000 0.517 730 G N 0.605 109.522 108.800 0.193 0.000 2.160 730 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.251 730 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.251 730 G C 0.715 175.703 174.900 0.147 0.000 1.008 730 G CA 0.327 45.508 45.100 0.135 0.000 0.724 730 G HN 0.733 nan 8.290 nan 0.000 0.514 731 G N -1.186 107.724 108.800 0.185 0.000 2.736 731 G HA2 0.686 4.645 3.960 -0.001 0.000 0.229 731 G HA3 0.686 4.645 3.960 -0.001 0.000 0.229 731 G C -0.389 174.622 174.900 0.184 0.000 1.380 731 G CA -0.508 44.708 45.100 0.193 0.000 1.040 731 G HN 0.290 nan 8.290 nan 0.000 0.568 732 K N -0.527 120.027 120.400 0.258 0.000 2.464 732 K HA 0.496 4.816 4.320 -0.001 0.000 0.253 732 K C -1.636 175.235 176.600 0.452 0.000 0.933 732 K CA -0.460 56.002 56.287 0.293 0.000 0.801 732 K CB 2.728 35.372 32.500 0.240 0.000 1.271 732 K HN 0.438 nan 8.250 nan 0.000 0.430 733 I N 2.721 123.524 120.570 0.388 0.000 2.545 733 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 733 I C -1.707 174.668 176.117 0.430 0.000 1.040 733 I CA -0.493 61.055 61.300 0.413 0.000 1.068 733 I CB 1.218 39.424 38.000 0.343 0.000 1.251 733 I HN 0.787 nan 8.210 nan 0.000 0.424 734 W N 4.699 126.083 121.300 0.140 0.000 2.961 734 W HA 0.728 5.387 4.660 -0.001 0.000 0.368 734 W C -1.932 174.644 176.519 0.096 0.000 1.213 734 W CA -0.848 56.538 57.345 0.069 0.000 1.173 734 W CB 1.028 30.474 29.460 -0.024 0.000 1.487 734 W HN 0.501 nan 8.180 nan 0.000 0.585 735 T N 0.639 115.252 114.554 0.098 0.000 2.893 735 T HA 0.610 4.959 4.350 -0.001 0.000 0.291 735 T C -1.373 173.272 174.700 -0.091 0.000 1.028 735 T CA -0.300 61.588 62.100 -0.353 0.000 0.995 735 T CB 1.698 70.066 68.868 -0.833 0.000 1.051 735 T HN 0.603 nan 8.240 nan 0.000 0.470 736 E N 1.999 122.104 120.200 -0.159 0.000 2.408 736 E HA 0.391 4.740 4.350 -0.001 0.000 0.275 736 E C -1.080 175.498 176.600 -0.037 0.000 0.935 736 E CA -1.117 55.275 56.400 -0.012 0.000 0.775 736 E CB 1.367 31.117 29.700 0.084 0.000 1.277 736 E HN 0.504 nan 8.360 nan 0.000 0.455 737 N N 2.221 120.927 118.700 0.010 0.000 2.419 737 N HA 0.357 5.097 4.740 -0.001 0.000 0.264 737 N C -0.899 174.663 175.510 0.086 0.000 1.031 737 N CA -0.064 53.008 53.050 0.037 0.000 0.951 737 N CB 0.849 39.353 38.487 0.029 0.000 1.101 737 N HN 0.314 nan 8.380 nan 0.000 0.488 738 R N 0.991 121.590 120.500 0.164 0.000 2.626 738 R HA 0.225 4.564 4.340 -0.001 0.000 0.274 738 R C -0.623 175.855 176.300 0.297 0.000 1.031 738 R CA -0.744 55.462 56.100 0.177 0.000 0.898 738 R CB 1.855 32.239 30.300 0.140 0.000 1.222 738 R HN 0.354 nan 8.270 nan 0.000 0.455 739 E N 1.836 122.130 120.200 0.157 0.000 2.269 739 E HA -0.271 4.078 4.350 -0.001 0.000 0.223 739 E C -0.937 175.852 176.600 0.314 0.000 1.244 739 E CA 1.086 57.576 56.400 0.150 0.000 0.713 739 E CB -1.450 28.218 29.700 -0.053 0.000 1.178 739 E HN 0.914 nan 8.360 nan 0.000 0.370 740 N N -1.944 116.889 118.700 0.221 0.000 2.754 740 N HA -0.227 4.512 4.740 -0.001 0.000 0.248 740 N C 0.217 175.839 175.510 0.186 0.000 1.093 740 N CA 1.141 54.300 53.050 0.180 0.000 0.699 740 N CB -0.754 37.825 38.487 0.153 0.000 1.016 740 N HN 0.702 nan 8.380 nan 0.000 0.552 741 G N -2.169 106.750 108.800 0.200 0.000 2.570 741 G HA2 0.667 4.627 3.960 -0.001 0.000 0.310 741 G HA3 0.667 4.627 3.960 -0.001 0.000 0.310 741 G C -1.760 173.127 174.900 -0.022 0.000 1.266 741 G CA -0.250 44.817 45.100 -0.056 0.000 0.825 741 G HN 0.235 nan 8.290 nan 0.000 0.483 742 V N -0.371 119.396 119.914 -0.245 0.000 2.760 742 V HA 0.689 4.809 4.120 -0.001 0.000 0.309 742 V C -0.730 175.327 176.094 -0.062 0.000 1.077 742 V CA -0.786 61.451 62.300 -0.105 0.000 0.910 742 V CB 1.591 33.364 31.823 -0.084 0.000 1.008 742 V HN 0.777 nan 8.190 nan 0.000 0.424 743 V N 5.062 124.979 119.914 0.005 0.000 2.513 743 V HA 0.667 4.787 4.120 -0.001 0.000 0.299 743 V C -1.319 174.637 176.094 -0.229 0.000 1.035 743 V CA -0.380 61.949 62.300 0.048 0.000 0.889 743 V CB 1.733 33.625 31.823 0.116 0.000 0.988 743 V HN 0.679 nan 8.190 nan 0.000 0.440 744 F N 6.497 126.407 119.950 -0.068 0.000 2.426 744 F HA 0.630 5.157 4.527 -0.001 0.000 0.348 744 F C 0.219 175.905 175.800 -0.189 0.000 1.124 744 F CA -0.436 57.508 58.000 -0.093 0.000 1.008 744 F CB 1.555 40.544 39.000 -0.018 0.000 1.139 744 F HN 0.237 nan 8.300 nan 0.000 0.452 745 I N 4.823 125.202 120.570 -0.319 0.000 2.474 745 I HA 0.463 4.632 4.170 -0.001 0.000 0.294 745 I C -0.903 175.011 176.117 -0.338 0.000 1.005 745 I CA -0.970 59.993 61.300 -0.563 0.000 1.113 745 I CB 1.729 38.967 38.000 -1.271 0.000 1.289 745 I HN 0.416 nan 8.210 nan 0.000 0.436 746 F N 3.272 123.111 119.950 -0.184 0.000 2.577 746 F HA 0.819 5.345 4.527 -0.001 0.000 0.318 746 F C -0.974 174.853 175.800 0.045 0.000 1.065 746 F CA -0.803 57.190 58.000 -0.012 0.000 0.929 746 F CB 1.385 40.414 39.000 0.048 0.000 1.237 746 F HN 0.471 nan 8.300 nan 0.000 0.468 747 E N 3.675 124.110 120.200 0.391 0.000 2.340 747 E HA 0.733 5.083 4.350 -0.001 0.000 0.273 747 E C -1.269 175.525 176.600 0.325 0.000 0.891 747 E CA -1.098 55.474 56.400 0.288 0.000 0.757 747 E CB 3.144 32.997 29.700 0.254 0.000 1.231 747 E HN 0.848 nan 8.360 nan 0.000 0.439 748 I N -2.636 118.090 120.570 0.259 0.000 2.828 748 I HA 0.588 4.757 4.170 -0.001 0.000 0.302 748 I C -2.895 173.320 176.117 0.163 0.000 1.101 748 I CA -3.229 58.203 61.300 0.220 0.000 1.031 748 I CB 2.109 40.225 38.000 0.193 0.000 1.231 748 I HN 0.217 nan 8.210 nan 0.000 0.427 749 P HA 0.175 nan 4.420 nan 0.000 0.269 749 P C -0.164 177.190 177.300 0.091 0.000 1.215 749 P CA -0.226 62.939 63.100 0.108 0.000 0.780 749 P CB 0.697 32.461 31.700 0.107 0.000 0.898 750 K N -0.133 120.288 120.400 0.036 0.000 2.148 750 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 750 K C 0.852 177.464 176.600 0.020 0.000 1.050 750 K CA 1.343 57.633 56.287 0.004 0.000 0.942 750 K CB -0.192 32.283 32.500 -0.042 0.000 0.724 750 K HN 0.665 nan 8.250 nan 0.000 0.446 751 T N -3.551 111.024 114.554 0.035 0.000 2.909 751 T HA 0.266 4.615 4.350 -0.001 0.000 0.299 751 T C -2.617 172.115 174.700 0.054 0.000 1.073 751 T CA -2.139 59.990 62.100 0.049 0.000 0.999 751 T CB 2.014 70.887 68.868 0.007 0.000 1.098 751 T HN -0.301 nan 8.240 nan 0.000 0.477 752 P HA -0.071 nan 4.420 nan 0.000 0.220 752 P C 0.874 178.144 177.300 -0.050 0.000 1.144 752 P CA 1.084 64.153 63.100 -0.052 0.000 0.800 752 P CB 0.073 31.616 31.700 -0.263 0.000 0.772 753 E N -0.717 119.461 120.200 -0.038 0.000 2.371 753 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 753 E C 1.420 178.011 176.600 -0.015 0.000 1.012 753 E CA 0.519 56.900 56.400 -0.031 0.000 0.860 753 E CB -0.204 29.477 29.700 -0.032 0.000 0.811 753 E HN 0.305 nan 8.360 nan 0.000 0.502 754 K N 0.891 121.287 120.400 -0.005 0.000 2.444 754 K HA 0.074 4.394 4.320 -0.001 0.000 0.193 754 K C 0.939 177.551 176.600 0.020 0.000 1.024 754 K CA -0.202 56.086 56.287 0.001 0.000 1.077 754 K CB 0.282 32.775 32.500 -0.012 0.000 0.833 754 K HN -0.028 nan 8.250 nan 0.000 0.517 755 R N 0.000 120.514 120.500 0.023 0.000 2.786 755 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 755 R CA 0.000 56.123 56.100 0.037 0.000 0.921 755 R CB 0.000 30.320 30.300 0.033 0.000 0.687 755 R HN 0.000 nan 8.270 nan 0.000 0.535