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 2ja3_1_B DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKKQDGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMAN QXXXXXLFNE FLEVLF 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 578 H HA 0.000 nan 4.556 nan 0.000 0.296 578 H C 0.000 175.339 175.328 0.019 0.000 0.993 578 H CA 0.000 56.056 56.048 0.014 0.000 1.023 578 H CB 0.000 29.770 29.762 0.012 0.000 1.292 579 K N 2.448 122.859 120.400 0.018 0.000 2.326 579 K HA 0.331 4.651 4.320 0.000 0.000 0.275 579 K C 0.541 177.154 176.600 0.021 0.000 1.018 579 K CA 0.510 56.811 56.287 0.023 0.000 0.962 579 K CB 0.495 33.006 32.500 0.019 0.000 0.953 579 K HN 0.794 nan 8.250 nan 0.000 0.475 580 T N 2.680 117.252 114.554 0.030 0.000 2.780 580 T HA 0.353 4.703 4.350 0.000 0.000 0.294 580 T C 0.445 175.135 174.700 -0.017 0.000 0.949 580 T CA -0.788 61.318 62.100 0.009 0.000 1.074 580 T CB 0.393 69.278 68.868 0.029 0.000 0.910 580 T HN 0.430 nan 8.240 nan 0.000 0.501 581 L N 2.501 123.707 121.223 -0.029 0.000 2.578 581 L HA 0.677 5.017 4.340 0.000 0.000 0.259 581 L C 2.109 178.947 176.870 -0.053 0.000 1.082 581 L CA -1.283 53.540 54.840 -0.028 0.000 0.843 581 L CB 0.179 42.231 42.059 -0.012 0.000 1.535 581 L HN 0.719 nan 8.230 nan 0.000 0.510 582 A N 0.247 123.049 122.820 -0.030 0.000 2.015 582 A HA -0.124 4.196 4.320 0.000 0.000 0.219 582 A C 2.013 179.576 177.584 -0.035 0.000 1.163 582 A CA 1.651 53.669 52.037 -0.030 0.000 0.646 582 A CB -0.664 18.340 19.000 0.007 0.000 0.806 582 A HN 0.815 nan 8.150 nan 0.000 0.448 583 M N -1.832 117.751 119.600 -0.028 0.000 2.476 583 M HA 0.006 4.486 4.480 0.000 0.000 0.262 583 M C 0.373 176.651 176.300 -0.036 0.000 1.079 583 M CA 1.687 56.969 55.300 -0.029 0.000 1.104 583 M CB -0.450 32.133 32.600 -0.028 0.000 1.409 583 M HN 0.041 nan 8.290 nan 0.000 0.467 584 D N 0.770 121.142 120.400 -0.047 0.000 2.347 584 D HA 0.059 4.699 4.640 0.000 0.000 0.213 584 D C 1.870 178.132 176.300 -0.063 0.000 0.985 584 D CA 0.800 54.772 54.000 -0.047 0.000 0.879 584 D CB 0.646 41.420 40.800 -0.044 0.000 0.919 584 D HN 0.361 nan 8.370 nan 0.000 0.526 585 V N 0.912 120.773 119.914 -0.088 0.000 3.612 585 V HA 0.095 4.215 4.120 0.000 0.000 0.268 585 V C 1.053 177.106 176.094 -0.069 0.000 1.365 585 V CA 0.037 62.273 62.300 -0.106 0.000 1.044 585 V CB 0.134 31.830 31.823 -0.211 0.000 0.820 585 V HN 0.147 nan 8.190 nan 0.000 0.444 586 M N 0.255 119.825 119.600 -0.051 0.000 2.240 586 M HA 0.418 4.898 4.480 0.000 0.000 0.333 586 M C -0.312 175.973 176.300 -0.025 0.000 1.110 586 M CA 0.439 55.719 55.300 -0.032 0.000 1.173 586 M CB 0.375 32.962 32.600 -0.021 0.000 1.458 586 M HN -0.163 nan 8.290 nan 0.000 0.458 587 K N 1.976 122.362 120.400 -0.024 0.000 2.164 587 K HA 0.622 4.943 4.320 0.000 0.000 0.258 587 K C -2.673 173.912 176.600 -0.025 0.000 0.951 587 K CA -1.898 54.377 56.287 -0.019 0.000 0.844 587 K CB 1.118 33.606 32.500 -0.019 0.000 1.099 587 K HN 0.422 nan 8.250 nan 0.000 0.435 588 P HA 0.226 nan 4.420 nan 0.000 0.274 588 P C 0.039 177.340 177.300 0.001 0.000 1.231 588 P CA -0.437 62.664 63.100 0.003 0.000 0.790 588 P CB 0.673 32.380 31.700 0.012 0.000 0.951 589 R N 1.627 122.132 120.500 0.008 0.000 2.745 589 R HA 0.255 4.595 4.340 0.000 0.000 0.251 589 R C 0.617 176.919 176.300 0.003 0.000 1.257 589 R CA -0.508 55.594 56.100 0.003 0.000 1.102 589 R CB -0.222 30.083 30.300 0.008 0.000 1.151 589 R HN 0.536 nan 8.270 nan 0.000 0.571 590 R N 2.345 122.846 120.500 0.001 0.000 2.502 590 R HA -0.041 4.299 4.340 0.000 0.000 0.292 590 R C -0.369 175.935 176.300 0.006 0.000 0.998 590 R CA -0.029 56.071 56.100 0.000 0.000 1.056 590 R CB -0.656 29.644 30.300 -0.001 0.000 0.939 590 R HN 0.524 nan 8.270 nan 0.000 0.411 591 N N 1.017 119.721 118.700 0.005 0.000 2.725 591 N HA -0.164 4.576 4.740 0.000 0.000 0.251 591 N C -1.231 174.288 175.510 0.016 0.000 1.031 591 N CA 1.490 54.545 53.050 0.009 0.000 0.720 591 N CB -0.743 37.749 38.487 0.008 0.000 0.930 591 N HN 0.672 nan 8.380 nan 0.000 0.543 592 D N -0.082 120.329 120.400 0.020 0.000 2.374 592 D HA 0.506 5.146 4.640 0.000 0.000 0.239 592 D C -1.790 174.531 176.300 0.034 0.000 0.991 592 D CA -1.038 52.980 54.000 0.030 0.000 0.960 592 D CB 0.724 41.545 40.800 0.035 0.000 1.284 592 D HN -0.032 nan 8.370 nan 0.000 0.512 593 P HA 0.081 nan 4.420 nan 0.000 0.268 593 P C -0.129 177.202 177.300 0.053 0.000 1.208 593 P CA -0.128 63.003 63.100 0.052 0.000 0.777 593 P CB 0.556 32.298 31.700 0.070 0.000 0.875 594 L N 1.235 122.486 121.223 0.047 0.000 2.482 594 L HA 0.072 4.412 4.340 0.000 0.000 0.273 594 L C 1.290 178.188 176.870 0.047 0.000 1.228 594 L CA -0.518 54.346 54.840 0.039 0.000 0.827 594 L CB -0.271 41.809 42.059 0.035 0.000 1.099 594 L HN 0.290 nan 8.230 nan 0.000 0.494 595 L N 1.563 122.803 121.223 0.028 0.000 2.615 595 L HA -0.054 4.286 4.340 0.000 0.000 0.284 595 L C 0.283 177.187 176.870 0.057 0.000 1.237 595 L CA 0.224 55.073 54.840 0.014 0.000 0.905 595 L CB 0.120 42.185 42.059 0.010 0.000 1.149 595 L HN 0.653 nan 8.230 nan 0.000 0.499 596 T N 3.888 118.495 114.554 0.088 0.000 2.738 596 T HA 0.278 4.628 4.350 0.000 0.000 0.293 596 T C 0.027 174.850 174.700 0.205 0.000 0.913 596 T CA -0.199 62.016 62.100 0.191 0.000 1.103 596 T CB 1.070 70.183 68.868 0.409 0.000 0.880 596 T HN 0.323 nan 8.240 nan 0.000 0.526 597 V N 4.678 124.652 119.914 0.101 0.000 3.113 597 V HA 0.719 4.839 4.120 0.000 0.000 0.316 597 V C -1.088 175.000 176.094 -0.010 0.000 1.125 597 V CA -1.109 61.234 62.300 0.071 0.000 1.026 597 V CB 2.067 33.920 31.823 0.051 0.000 1.080 597 V HN 0.762 nan 8.190 nan 0.000 0.444 598 L N 2.103 123.313 121.223 -0.023 0.000 2.341 598 L HA 0.660 5.001 4.340 0.000 0.000 0.267 598 L C -0.021 176.856 176.870 0.012 0.000 1.009 598 L CA -0.623 54.203 54.840 -0.025 0.000 0.819 598 L CB 2.366 44.406 42.059 -0.033 0.000 1.323 598 L HN 0.812 nan 8.230 nan 0.000 0.425 599 T N -2.639 111.955 114.554 0.067 0.000 2.927 599 T HA 0.237 4.587 4.350 0.000 0.000 0.281 599 T C 0.459 175.275 174.700 0.193 0.000 0.998 599 T CA -0.652 61.502 62.100 0.090 0.000 1.019 599 T CB 1.490 70.405 68.868 0.079 0.000 1.061 599 T HN 0.758 nan 8.240 nan 0.000 0.518 600 Q N -0.423 119.492 119.800 0.191 0.000 2.403 600 Q HA 0.189 4.529 4.340 0.000 0.000 0.203 600 Q C 0.270 176.455 176.000 0.307 0.000 0.932 600 Q CA 0.684 56.686 55.803 0.332 0.000 0.945 600 Q CB 0.200 29.064 28.738 0.210 0.000 1.045 600 Q HN 0.690 nan 8.270 nan 0.000 0.511 601 D N -0.456 120.065 120.400 0.201 0.000 2.042 601 D HA -0.001 4.639 4.640 0.000 0.000 0.351 601 D C 0.878 177.237 176.300 0.097 0.000 1.053 601 D CA 1.020 55.105 54.000 0.142 0.000 0.903 601 D CB 0.430 41.287 40.800 0.094 0.000 1.749 601 D HN 0.203 nan 8.370 nan 0.000 0.537 602 S N -0.798 114.954 115.700 0.086 0.000 2.559 602 S HA 0.397 4.867 4.470 0.000 0.000 0.226 602 S C 0.657 175.286 174.600 0.048 0.000 1.000 602 S CA -0.419 57.814 58.200 0.055 0.000 0.948 602 S CB 0.368 63.594 63.200 0.044 0.000 0.870 602 S HN -0.007 nan 8.310 nan 0.000 0.497 603 M N 3.012 122.648 119.600 0.059 0.000 2.318 603 M HA 0.389 4.870 4.480 0.000 0.000 0.347 603 M C 0.299 176.613 176.300 0.024 0.000 1.175 603 M CA -0.361 54.962 55.300 0.039 0.000 1.075 603 M CB 1.983 34.610 32.600 0.045 0.000 1.614 603 M HN 0.372 nan 8.290 nan 0.000 0.456 604 T N -1.007 113.553 114.554 0.010 0.000 2.897 604 T HA 0.361 4.711 4.350 0.000 0.000 0.278 604 T C 1.061 175.754 174.700 -0.012 0.000 0.981 604 T CA -1.049 61.052 62.100 0.001 0.000 0.973 604 T CB 0.896 69.766 68.868 0.003 0.000 1.092 604 T HN 0.392 nan 8.240 nan 0.000 0.543 605 V N 0.720 120.624 119.914 -0.016 0.000 2.332 605 V HA -0.150 3.970 4.120 0.000 0.000 0.248 605 V C 2.828 178.910 176.094 -0.020 0.000 1.055 605 V CA 2.337 64.623 62.300 -0.023 0.000 1.038 605 V CB -1.052 30.759 31.823 -0.021 0.000 0.651 605 V HN 1.043 nan 8.190 nan 0.000 0.450 606 E N -0.033 120.158 120.200 -0.014 0.000 2.110 606 E HA -0.265 4.085 4.350 0.000 0.000 0.193 606 E C 1.867 178.456 176.600 -0.019 0.000 0.988 606 E CA 1.493 57.885 56.400 -0.013 0.000 0.804 606 E CB -0.073 29.622 29.700 -0.008 0.000 0.745 606 E HN 0.609 nan 8.360 nan 0.000 0.458 607 D N 0.163 120.552 120.400 -0.019 0.000 2.092 607 D HA -0.161 4.479 4.640 0.000 0.000 0.193 607 D C 2.054 178.324 176.300 -0.050 0.000 0.994 607 D CA 1.281 55.264 54.000 -0.027 0.000 0.828 607 D CB -0.311 40.478 40.800 -0.018 0.000 0.963 607 D HN 0.109 nan 8.370 nan 0.000 0.450 608 V N 1.078 120.960 119.914 -0.053 0.000 2.490 608 V HA -0.189 3.931 4.120 0.000 0.000 0.250 608 V C 2.284 178.334 176.094 -0.073 0.000 1.061 608 V CA 1.454 63.704 62.300 -0.084 0.000 1.064 608 V CB -0.424 31.366 31.823 -0.055 0.000 0.670 608 V HN 0.207 nan 8.190 nan 0.000 0.461 609 E N 0.404 120.579 120.200 -0.041 0.000 2.072 609 E HA -0.199 4.151 4.350 0.000 0.000 0.191 609 E C 2.409 178.994 176.600 -0.024 0.000 0.985 609 E CA 1.873 58.258 56.400 -0.025 0.000 0.801 609 E CB -0.205 29.485 29.700 -0.016 0.000 0.750 609 E HN 0.822 nan 8.360 nan 0.000 0.452 610 T N -0.703 113.833 114.554 -0.028 0.000 2.904 610 T HA -0.039 4.311 4.350 0.000 0.000 0.267 610 T C 2.004 176.687 174.700 -0.028 0.000 1.059 610 T CA 0.463 62.550 62.100 -0.021 0.000 1.137 610 T CB -0.293 68.565 68.868 -0.017 0.000 0.879 610 T HN 0.037 nan 8.240 nan 0.000 0.467 611 I N 0.940 121.473 120.570 -0.062 0.000 2.179 611 I HA -0.091 4.080 4.170 0.000 0.000 0.242 611 I C 2.536 178.630 176.117 -0.038 0.000 1.088 611 I CA 1.470 62.715 61.300 -0.091 0.000 1.357 611 I CB -0.346 37.507 38.000 -0.244 0.000 1.051 611 I HN 0.242 nan 8.210 nan 0.000 0.409 612 I N -0.308 120.241 120.570 -0.034 0.000 2.226 612 I HA -0.303 3.868 4.170 0.000 0.000 0.245 612 I C 2.717 178.865 176.117 0.051 0.000 1.100 612 I CA 1.267 62.604 61.300 0.062 0.000 1.374 612 I CB -0.392 37.638 38.000 0.050 0.000 1.057 612 I HN 0.173 nan 8.210 nan 0.000 0.413 613 S N 0.218 115.929 115.700 0.018 0.000 2.383 613 S HA -0.157 4.313 4.470 0.000 0.000 0.227 613 S C 1.779 176.382 174.600 0.004 0.000 1.026 613 S CA 1.368 59.574 58.200 0.010 0.000 0.981 613 S CB -0.124 63.078 63.200 0.002 0.000 0.818 613 S HN 0.445 nan 8.310 nan 0.000 0.472 614 E N 0.390 120.592 120.200 0.004 0.000 2.447 614 E HA 0.066 4.416 4.350 0.000 0.000 0.195 614 E C 0.586 177.169 176.600 -0.029 0.000 1.028 614 E CA 0.428 56.824 56.400 -0.006 0.000 0.876 614 E CB 0.566 30.268 29.700 0.003 0.000 0.885 614 E HN 0.590 nan 8.360 nan 0.000 0.500 615 T N -2.205 112.338 114.554 -0.018 0.000 2.930 615 T HA 0.337 4.687 4.350 0.000 0.000 0.290 615 T C 0.543 175.170 174.700 -0.122 0.000 1.052 615 T CA -0.593 61.432 62.100 -0.125 0.000 1.017 615 T CB 1.891 70.754 68.868 -0.008 0.000 1.137 615 T HN -0.064 nan 8.240 nan 0.000 0.511 616 T N -1.437 112.939 114.554 -0.298 0.000 3.288 616 T HA 0.310 4.660 4.350 0.000 0.000 0.293 616 T C -0.406 174.215 174.700 -0.131 0.000 1.008 616 T CA -0.599 61.408 62.100 -0.156 0.000 0.929 616 T CB -0.978 67.817 68.868 -0.122 0.000 1.152 616 T HN 0.649 nan 8.240 nan 0.000 0.517 617 Y N 1.460 121.739 120.300 -0.034 0.000 2.497 617 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 617 Y C 2.074 177.820 175.900 -0.256 0.000 1.199 617 Y CA -0.725 57.280 58.100 -0.159 0.000 1.425 617 Y CB 0.847 39.141 38.460 -0.276 0.000 1.291 617 Y HN 0.120 nan 8.280 nan 0.000 0.562 618 S N 1.425 117.130 115.700 0.007 0.000 2.382 618 S HA -0.048 4.422 4.470 0.000 0.000 0.228 618 S C 0.758 175.257 174.600 -0.168 0.000 1.027 618 S CA 1.191 59.372 58.200 -0.031 0.000 0.991 618 S CB -0.161 63.073 63.200 0.057 0.000 0.823 618 S HN 0.963 nan 8.310 nan 0.000 0.469 619 G N -0.865 107.744 108.800 -0.319 0.000 2.687 619 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 619 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 619 G C -1.817 172.449 174.900 -1.057 0.000 1.420 619 G CA -0.830 43.839 45.100 -0.718 0.000 0.796 619 G HN 0.160 nan 8.290 nan 0.000 0.485 620 F N -0.204 119.338 119.950 -0.680 0.000 2.578 620 F HA 0.539 5.066 4.527 0.000 0.000 0.311 620 F C -2.340 173.249 175.800 -0.351 0.000 1.094 620 F CA -1.972 55.837 58.000 -0.319 0.000 0.923 620 F CB 2.752 41.651 39.000 -0.168 0.000 1.230 620 F HN 0.144 nan 8.300 nan 0.000 0.450 621 P HA 0.235 nan 4.420 nan 0.000 0.272 621 P C -1.038 176.264 177.300 0.004 0.000 1.223 621 P CA -0.305 62.886 63.100 0.153 0.000 0.784 621 P CB 0.984 32.778 31.700 0.157 0.000 0.923 622 V N 2.795 122.671 119.914 -0.064 0.000 2.444 622 V HA 0.401 4.522 4.120 0.000 0.000 0.294 622 V C 0.349 176.399 176.094 -0.074 0.000 1.022 622 V CA -0.632 61.572 62.300 -0.160 0.000 0.850 622 V CB 1.672 33.237 31.823 -0.431 0.000 0.992 622 V HN 0.423 nan 8.190 nan 0.000 0.426 623 V N 3.336 123.232 119.914 -0.031 0.000 3.019 623 V HA 0.600 4.720 4.120 0.000 0.000 0.317 623 V C 0.886 176.992 176.094 0.020 0.000 1.094 623 V CA -0.390 61.910 62.300 0.000 0.000 1.000 623 V CB 1.752 33.583 31.823 0.013 0.000 1.060 623 V HN 0.393 nan 8.190 nan 0.000 0.443 624 V N 1.590 121.519 119.914 0.025 0.000 2.295 624 V HA -0.003 4.117 4.120 0.000 0.000 0.246 624 V C 1.157 177.276 176.094 0.042 0.000 1.049 624 V CA 2.319 64.642 62.300 0.038 0.000 1.024 624 V CB -0.428 31.413 31.823 0.030 0.000 0.648 624 V HN 1.283 nan 8.190 nan 0.000 0.447 625 S N -2.467 113.252 115.700 0.033 0.000 2.611 625 S HA 0.439 4.909 4.470 0.000 0.000 0.268 625 S C 0.077 174.693 174.600 0.027 0.000 1.156 625 S CA -0.827 57.392 58.200 0.032 0.000 0.817 625 S CB 1.558 64.775 63.200 0.029 0.000 1.122 625 S HN 0.110 nan 8.310 nan 0.000 0.466 626 R N 0.430 120.945 120.500 0.026 0.000 2.148 626 R HA 0.065 4.405 4.340 0.000 0.000 0.223 626 R C 1.979 178.292 176.300 0.021 0.000 1.088 626 R CA 1.343 57.458 56.100 0.023 0.000 0.985 626 R CB -0.188 30.126 30.300 0.022 0.000 0.880 626 R HN 0.833 nan 8.270 nan 0.000 0.451 627 E N 0.594 120.806 120.200 0.020 0.000 2.076 627 E HA -0.120 4.231 4.350 0.000 0.000 0.190 627 E C 1.886 178.497 176.600 0.019 0.000 0.979 627 E CA 1.268 57.679 56.400 0.018 0.000 0.807 627 E CB 0.203 29.913 29.700 0.016 0.000 0.761 627 E HN 0.268 nan 8.360 nan 0.000 0.454 628 S N -0.033 115.678 115.700 0.018 0.000 2.368 628 S HA -0.159 4.312 4.470 0.000 0.000 0.224 628 S C 1.076 175.686 174.600 0.017 0.000 1.029 628 S CA 0.787 58.997 58.200 0.016 0.000 0.988 628 S CB 0.030 63.240 63.200 0.015 0.000 0.838 628 S HN 0.264 nan 8.310 nan 0.000 0.462 629 Q N -0.399 119.412 119.800 0.019 0.000 2.468 629 Q HA -0.159 4.181 4.340 0.000 0.000 0.256 629 Q C -0.472 175.537 176.000 0.015 0.000 0.984 629 Q CA 0.830 56.645 55.803 0.020 0.000 1.110 629 Q CB -1.665 27.087 28.738 0.024 0.000 1.527 629 Q HN 0.670 nan 8.270 nan 0.000 0.535 630 R N 0.522 121.029 120.500 0.011 0.000 2.347 630 R HA 0.310 4.650 4.340 0.000 0.000 0.304 630 R C 0.556 176.858 176.300 0.004 0.000 1.072 630 R CA -0.143 55.959 56.100 0.005 0.000 0.980 630 R CB 0.463 30.766 30.300 0.004 0.000 0.986 630 R HN 0.165 nan 8.270 nan 0.000 0.448 631 L N 4.374 125.595 121.223 -0.002 0.000 2.410 631 L HA 0.032 4.373 4.340 0.000 0.000 0.273 631 L C 0.432 177.298 176.870 -0.006 0.000 1.152 631 L CA 0.155 54.993 54.840 -0.003 0.000 0.855 631 L CB 1.135 43.189 42.059 -0.008 0.000 1.129 631 L HN 0.610 nan 8.230 nan 0.000 0.463 632 V N 3.962 123.869 119.914 -0.011 0.000 2.908 632 V HA 0.396 4.516 4.120 0.000 0.000 0.240 632 V C 0.809 176.891 176.094 -0.019 0.000 1.117 632 V CA 0.792 63.084 62.300 -0.013 0.000 1.133 632 V CB 0.825 32.640 31.823 -0.014 0.000 0.857 632 V HN 0.958 nan 8.190 nan 0.000 0.478 633 G N -1.156 107.625 108.800 -0.031 0.000 2.427 633 G HA2 0.464 4.424 3.960 0.000 0.000 0.306 633 G HA3 0.464 4.424 3.960 0.000 0.000 0.306 633 G C -2.305 172.638 174.900 0.073 0.000 1.280 633 G CA -0.384 44.719 45.100 0.005 0.000 0.837 633 G HN -0.089 nan 8.290 nan 0.000 0.482 634 F N -0.243 119.658 119.950 -0.083 0.000 2.565 634 F HA 0.796 5.323 4.527 0.000 0.000 0.313 634 F C -0.793 174.976 175.800 -0.052 0.000 1.091 634 F CA -0.977 56.986 58.000 -0.060 0.000 0.915 634 F CB 2.387 41.367 39.000 -0.033 0.000 1.208 634 F HN 0.535 nan 8.300 nan 0.000 0.453 635 V N 6.863 126.390 119.914 -0.643 0.000 2.808 635 V HA 0.543 4.663 4.120 0.000 0.000 0.308 635 V C -1.417 174.403 176.094 -0.457 0.000 1.099 635 V CA -0.744 61.339 62.300 -0.362 0.000 0.920 635 V CB 2.127 33.833 31.823 -0.196 0.000 1.014 635 V HN 0.746 nan 8.190 nan 0.000 0.425 636 L N 6.052 127.161 121.223 -0.191 0.000 2.350 636 L HA 0.553 4.893 4.340 0.000 0.000 0.275 636 L C 1.678 178.543 176.870 -0.008 0.000 1.099 636 L CA -0.249 54.516 54.840 -0.125 0.000 0.808 636 L CB 1.058 43.112 42.059 -0.007 0.000 1.149 636 L HN 0.800 nan 8.230 nan 0.000 0.442 637 R N 2.328 122.828 120.500 -0.000 0.000 2.096 637 R HA -0.192 4.148 4.340 0.000 0.000 0.240 637 R C 2.161 178.511 176.300 0.083 0.000 1.139 637 R CA 1.846 58.019 56.100 0.122 0.000 0.952 637 R CB -0.138 30.211 30.300 0.082 0.000 0.854 637 R HN 0.662 nan 8.270 nan 0.000 0.436 638 R N 0.232 120.760 120.500 0.047 0.000 2.133 638 R HA -0.201 4.140 4.340 0.000 0.000 0.245 638 R C 1.480 177.805 176.300 0.042 0.000 1.137 638 R CA 2.427 58.551 56.100 0.041 0.000 0.947 638 R CB -0.384 29.937 30.300 0.034 0.000 0.865 638 R HN 0.360 nan 8.270 nan 0.000 0.437 639 D N 0.168 120.593 120.400 0.042 0.000 2.149 639 D HA -0.089 4.552 4.640 0.000 0.000 0.201 639 D C 2.046 178.375 176.300 0.048 0.000 0.972 639 D CA 0.742 54.767 54.000 0.041 0.000 0.835 639 D CB -0.112 40.714 40.800 0.042 0.000 0.966 639 D HN 0.267 nan 8.370 nan 0.000 0.476 640 L N 0.434 121.698 121.223 0.068 0.000 2.017 640 L HA -0.142 4.199 4.340 0.000 0.000 0.208 640 L C 2.485 179.382 176.870 0.045 0.000 1.073 640 L CA 0.741 55.624 54.840 0.071 0.000 0.745 640 L CB -0.272 41.851 42.059 0.107 0.000 0.894 640 L HN 0.004 nan 8.230 nan 0.000 0.432 641 I N -0.117 120.482 120.570 0.050 0.000 2.118 641 I HA -0.375 3.795 4.170 0.000 0.000 0.241 641 I C 2.430 178.559 176.117 0.020 0.000 1.070 641 I CA 1.715 63.036 61.300 0.034 0.000 1.327 641 I CB -0.290 37.733 38.000 0.038 0.000 1.034 641 I HN 0.177 nan 8.210 nan 0.000 0.405 642 I N -0.070 120.513 120.570 0.021 0.000 2.163 642 I HA -0.308 3.862 4.170 0.000 0.000 0.243 642 I C 2.580 178.700 176.117 0.004 0.000 1.085 642 I CA 1.434 62.741 61.300 0.013 0.000 1.347 642 I CB -0.387 37.622 38.000 0.015 0.000 1.044 642 I HN 0.174 nan 8.210 nan 0.000 0.408 643 S N 0.487 116.189 115.700 0.003 0.000 2.402 643 S HA -0.026 4.444 4.470 0.000 0.000 0.229 643 S C 1.919 176.506 174.600 -0.022 0.000 1.021 643 S CA 1.063 59.255 58.200 -0.013 0.000 0.974 643 S CB -0.137 63.051 63.200 -0.019 0.000 0.800 643 S HN 0.339 nan 8.310 nan 0.000 0.484 644 I N 0.962 121.523 120.570 -0.014 0.000 2.584 644 I HA -0.031 4.139 4.170 0.000 0.000 0.255 644 I C 2.238 178.348 176.117 -0.012 0.000 1.145 644 I CA 0.802 62.090 61.300 -0.019 0.000 1.462 644 I CB -0.129 37.863 38.000 -0.014 0.000 1.102 644 I HN 0.246 nan 8.210 nan 0.000 0.433 645 E N 0.782 120.979 120.200 -0.005 0.000 2.152 645 E HA -0.137 4.213 4.350 0.000 0.000 0.192 645 E C 1.517 178.113 176.600 -0.006 0.000 0.983 645 E CA 0.702 57.100 56.400 -0.003 0.000 0.818 645 E CB -0.053 29.648 29.700 0.001 0.000 0.758 645 E HN 0.407 nan 8.360 nan 0.000 0.467 646 N N 0.594 119.289 118.700 -0.008 0.000 2.453 646 N HA -0.064 4.676 4.740 0.000 0.000 0.183 646 N C 1.341 176.843 175.510 -0.014 0.000 1.041 646 N CA 0.896 53.940 53.050 -0.010 0.000 0.900 646 N CB 0.064 38.545 38.487 -0.011 0.000 0.961 646 N HN 0.127 nan 8.380 nan 0.000 0.443 647 A N 0.463 123.272 122.820 -0.018 0.000 1.984 647 A HA 0.096 4.416 4.320 0.000 0.000 0.214 647 A C 2.206 179.781 177.584 -0.015 0.000 1.173 647 A CA 0.267 52.291 52.037 -0.021 0.000 0.673 647 A CB 0.013 18.993 19.000 -0.033 0.000 0.830 647 A HN 0.082 nan 8.150 nan 0.000 0.453 648 R N 0.355 120.848 120.500 -0.012 0.000 2.073 648 R HA -0.119 4.221 4.340 0.000 0.000 0.234 648 R C 1.993 178.290 176.300 -0.006 0.000 1.134 648 R CA 1.788 57.883 56.100 -0.008 0.000 0.952 648 R CB -0.296 30.001 30.300 -0.006 0.000 0.850 648 R HN 0.477 nan 8.270 nan 0.000 0.433 649 K N 0.659 121.055 120.400 -0.005 0.000 2.152 649 K HA -0.155 4.165 4.320 0.000 0.000 0.206 649 K C 1.962 178.560 176.600 -0.004 0.000 1.048 649 K CA 1.340 57.624 56.287 -0.004 0.000 0.933 649 K CB -0.045 32.453 32.500 -0.003 0.000 0.721 649 K HN 0.130 nan 8.250 nan 0.000 0.447 650 K N 0.695 121.091 120.400 -0.005 0.000 2.211 650 K HA -0.071 4.249 4.320 0.000 0.000 0.203 650 K C 0.125 176.723 176.600 -0.003 0.000 1.050 650 K CA 0.498 56.782 56.287 -0.005 0.000 0.945 650 K CB 0.077 32.573 32.500 -0.007 0.000 0.732 650 K HN 0.083 nan 8.250 nan 0.000 0.451 651 Q N 1.377 121.175 119.800 -0.003 0.000 2.439 651 Q HA -0.164 4.176 4.340 0.000 0.000 0.325 651 Q C -0.766 175.233 176.000 -0.001 0.000 1.372 651 Q CA 1.325 57.128 55.803 -0.001 0.000 0.909 651 Q CB -1.485 27.253 28.738 -0.000 0.000 1.167 651 Q HN 0.615 nan 8.270 nan 0.000 0.418 652 D N -2.165 118.234 120.400 -0.001 0.000 2.670 652 D HA 0.366 5.006 4.640 0.000 0.000 0.255 652 D C 1.192 177.493 176.300 0.001 0.000 1.286 652 D CA 0.278 54.278 54.000 -0.000 0.000 0.830 652 D CB 0.317 41.117 40.800 -0.002 0.000 1.065 652 D HN 0.405 nan 8.370 nan 0.000 0.486 653 G N -0.506 108.296 108.800 0.003 0.000 2.238 653 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 653 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 653 G C 0.140 175.044 174.900 0.006 0.000 0.996 653 G CA -0.066 45.038 45.100 0.006 0.000 0.632 653 G HN 0.337 nan 8.290 nan 0.000 0.503 654 V N 2.807 122.722 119.914 0.001 0.000 2.403 654 V HA 0.470 4.590 4.120 0.000 0.000 0.265 654 V C 1.067 177.160 176.094 -0.002 0.000 1.034 654 V CA 0.316 62.615 62.300 -0.002 0.000 1.036 654 V CB 0.565 32.382 31.823 -0.010 0.000 1.032 654 V HN 1.084 nan 8.190 nan 0.000 0.478 655 V N 2.237 122.152 119.914 0.002 0.000 3.158 655 V HA 0.580 4.700 4.120 0.000 0.000 0.315 655 V C 1.265 177.359 176.094 -0.000 0.000 1.148 655 V CA 0.002 62.303 62.300 0.002 0.000 1.042 655 V CB 1.489 33.316 31.823 0.006 0.000 1.101 655 V HN 0.695 nan 8.190 nan 0.000 0.448 656 S N 0.262 115.961 115.700 -0.001 0.000 2.421 656 S HA -0.265 4.205 4.470 0.000 0.000 0.239 656 S C 1.398 175.998 174.600 -0.000 0.000 1.054 656 S CA 2.270 60.469 58.200 -0.002 0.000 1.035 656 S CB -1.362 61.837 63.200 -0.001 0.000 0.840 656 S HN 1.633 nan 8.310 nan 0.000 0.475 657 T N -1.580 112.977 114.554 0.004 0.000 3.163 657 T HA 0.360 4.710 4.350 0.000 0.000 0.252 657 T C 0.368 175.075 174.700 0.011 0.000 1.056 657 T CA -0.323 61.782 62.100 0.008 0.000 0.947 657 T CB -0.127 68.748 68.868 0.011 0.000 1.016 657 T HN 0.193 nan 8.240 nan 0.000 0.554 658 S N 2.189 117.895 115.700 0.009 0.000 2.549 658 S HA 0.370 4.840 4.470 0.000 0.000 0.279 658 S C 0.396 175.004 174.600 0.014 0.000 1.321 658 S CA -0.649 57.559 58.200 0.013 0.000 1.054 658 S CB 0.156 63.360 63.200 0.007 0.000 0.899 658 S HN 0.338 nan 8.310 nan 0.000 0.497 659 I N 3.950 124.539 120.570 0.032 0.000 2.496 659 I HA 0.199 4.369 4.170 0.000 0.000 0.285 659 I C 0.298 176.449 176.117 0.056 0.000 1.080 659 I CA 0.034 61.361 61.300 0.046 0.000 1.404 659 I CB 0.344 38.379 38.000 0.058 0.000 1.403 659 I HN 0.520 nan 8.210 nan 0.000 0.539 660 I N 8.096 128.670 120.570 0.005 0.000 2.353 660 I HA 0.256 4.426 4.170 0.000 0.000 0.293 660 I C -0.588 175.480 176.117 -0.083 0.000 0.992 660 I CA -0.698 60.531 61.300 -0.118 0.000 1.268 660 I CB 1.098 38.987 38.000 -0.184 0.000 1.387 660 I HN 0.475 nan 8.210 nan 0.000 0.478 661 Y N 3.346 123.452 120.300 -0.325 0.000 2.553 661 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 661 Y C -0.903 174.732 175.900 -0.442 0.000 1.019 661 Y CA -1.209 56.738 58.100 -0.255 0.000 1.032 661 Y CB 1.041 39.450 38.460 -0.086 0.000 1.284 661 Y HN 0.359 nan 8.280 nan 0.000 0.466 662 F N 0.237 120.247 119.950 0.100 0.000 2.706 662 F HA 0.183 4.710 4.527 0.000 0.000 0.313 662 F C 1.158 177.018 175.800 0.100 0.000 1.096 662 F CA -0.058 57.955 58.000 0.021 0.000 1.219 662 F CB 0.456 39.463 39.000 0.013 0.000 1.051 662 F HN 0.671 nan 8.300 nan 0.000 0.568 663 T N -2.496 112.277 114.554 0.365 0.000 2.698 663 T HA 0.086 4.436 4.350 0.000 0.000 0.295 663 T C 1.317 176.148 174.700 0.218 0.000 1.007 663 T CA -0.417 61.834 62.100 0.252 0.000 0.980 663 T CB 1.021 70.007 68.868 0.196 0.000 1.036 663 T HN -0.021 nan 8.240 nan 0.000 0.526 664 E N 0.255 120.495 120.200 0.066 0.000 2.107 664 E HA 0.007 4.357 4.350 0.000 0.000 0.191 664 E C 0.324 176.803 176.600 -0.203 0.000 0.982 664 E CA 1.112 57.447 56.400 -0.109 0.000 0.809 664 E CB -0.104 29.434 29.700 -0.270 0.000 0.756 664 E HN 0.744 nan 8.360 nan 0.000 0.459 665 H N -1.250 117.866 119.070 0.076 0.000 2.616 665 H HA 0.261 4.817 4.556 0.000 0.000 0.353 665 H C -0.308 174.836 175.328 -0.306 0.000 1.170 665 H CA -0.541 55.490 56.048 -0.028 0.000 1.212 665 H CB 1.574 31.308 29.762 -0.047 0.000 1.653 665 H HN -0.158 nan 8.280 nan 0.000 0.537 666 S N 2.517 118.026 115.700 -0.317 0.000 2.548 666 S HA 0.171 4.641 4.470 0.000 0.000 0.277 666 S C -2.166 172.185 174.600 -0.415 0.000 1.315 666 S CA -1.331 56.391 58.200 -0.797 0.000 1.050 666 S CB 0.087 63.024 63.200 -0.440 0.000 0.918 666 S HN 0.445 nan 8.310 nan 0.000 0.497 667 P HA 0.233 nan 4.420 nan 0.000 0.269 667 P C -2.644 174.579 177.300 -0.127 0.000 1.209 667 P CA -1.307 61.679 63.100 -0.190 0.000 0.776 667 P CB -0.664 30.953 31.700 -0.139 0.000 0.876 668 P HA 0.189 nan 4.420 nan 0.000 0.267 668 P C -0.907 176.367 177.300 -0.043 0.000 1.209 668 P CA 0.204 63.268 63.100 -0.059 0.000 0.763 668 P CB 0.376 32.050 31.700 -0.045 0.000 0.816 669 L N 5.929 127.130 121.223 -0.037 0.000 2.422 669 L HA 0.517 4.857 4.340 0.000 0.000 0.264 669 L C -1.989 174.875 176.870 -0.009 0.000 0.984 669 L CA -1.994 52.834 54.840 -0.020 0.000 0.819 669 L CB 1.027 43.075 42.059 -0.020 0.000 1.330 669 L HN 0.287 nan 8.230 nan 0.000 0.410 670 P HA 0.196 nan 4.420 nan 0.000 0.272 670 P C -2.565 174.753 177.300 0.031 0.000 1.243 670 P CA -0.582 62.531 63.100 0.022 0.000 0.803 670 P CB -0.390 31.330 31.700 0.034 0.000 0.974 671 P HA 0.069 nan 4.420 nan 0.000 0.274 671 P C -0.473 176.922 177.300 0.159 0.000 1.237 671 P CA -0.143 62.980 63.100 0.038 0.000 0.793 671 P CB 0.296 32.028 31.700 0.052 0.000 0.977 672 Y N -3.006 117.291 120.300 -0.005 0.000 4.929 672 Y HA -0.257 4.293 4.550 -0.000 0.000 0.253 672 Y C 0.984 176.882 175.900 -0.003 0.000 0.946 672 Y CA 1.359 59.457 58.100 -0.004 0.000 1.905 672 Y CB -2.661 35.797 38.460 -0.003 0.000 1.400 672 Y HN 0.484 nan 8.280 nan 0.000 0.531 673 T N 0.314 114.930 114.554 0.102 0.000 2.869 673 T HA 0.546 4.897 4.350 0.000 0.000 0.295 673 T C -1.517 173.207 174.700 0.040 0.000 0.987 673 T CA -1.423 60.716 62.100 0.065 0.000 1.109 673 T CB 1.822 70.715 68.868 0.042 0.000 0.932 673 T HN 0.053 nan 8.240 nan 0.000 0.518 674 P HA 0.272 nan 4.420 nan 0.000 0.271 674 P C -2.425 174.888 177.300 0.021 0.000 1.233 674 P CA -1.268 61.848 63.100 0.027 0.000 0.789 674 P CB -0.695 31.021 31.700 0.026 0.000 0.951 675 P HA 0.022 nan 4.420 nan 0.000 0.270 675 P C -0.018 177.305 177.300 0.039 0.000 1.227 675 P CA 0.245 63.359 63.100 0.024 0.000 0.788 675 P CB -0.021 31.689 31.700 0.018 0.000 0.926 676 T N -1.421 113.175 114.554 0.071 0.000 2.944 676 T HA 0.537 4.887 4.350 0.000 0.000 0.284 676 T C -0.080 174.679 174.700 0.099 0.000 1.010 676 T CA -0.974 61.202 62.100 0.127 0.000 1.025 676 T CB 0.998 70.010 68.868 0.239 0.000 1.079 676 T HN 0.326 nan 8.240 nan 0.000 0.516 677 L N 1.597 122.838 121.223 0.030 0.000 2.316 677 L HA 0.491 4.831 4.340 0.000 0.000 0.280 677 L C -0.142 176.453 176.870 -0.458 0.000 1.006 677 L CA -0.828 53.927 54.840 -0.142 0.000 0.836 677 L CB 1.388 43.365 42.059 -0.136 0.000 1.221 677 L HN 0.830 nan 8.230 nan 0.000 0.418 678 K N 5.567 125.611 120.400 -0.593 0.000 2.248 678 K HA 0.361 4.681 4.320 0.000 0.000 0.281 678 K C -0.199 176.045 176.600 -0.592 0.000 1.054 678 K CA -0.420 55.263 56.287 -1.007 0.000 0.903 678 K CB 0.840 32.897 32.500 -0.737 0.000 1.077 678 K HN 0.736 nan 8.250 nan 0.000 0.474 679 L N 4.872 125.684 121.223 -0.685 0.000 3.066 679 L HA 0.229 4.569 4.340 0.000 0.000 0.265 679 L C 1.658 178.448 176.870 -0.132 0.000 1.232 679 L CA -0.242 54.345 54.840 -0.420 0.000 1.031 679 L CB 0.063 41.808 42.059 -0.523 0.000 1.379 679 L HN 0.716 nan 8.230 nan 0.000 0.563 680 R N 1.591 122.018 120.500 -0.121 0.000 2.237 680 R HA -0.127 4.213 4.340 0.000 0.000 0.219 680 R C 1.647 177.993 176.300 0.077 0.000 1.080 680 R CA 1.511 57.664 56.100 0.089 0.000 0.995 680 R CB 0.124 30.445 30.300 0.035 0.000 0.875 680 R HN 0.473 nan 8.270 nan 0.000 0.462 681 N N 0.817 119.529 118.700 0.021 0.000 2.383 681 N HA -0.062 4.678 4.740 0.000 0.000 0.192 681 N C 1.113 176.647 175.510 0.039 0.000 1.141 681 N CA 0.426 53.489 53.050 0.022 0.000 0.851 681 N CB -0.014 38.471 38.487 -0.004 0.000 0.976 681 N HN 0.591 nan 8.380 nan 0.000 0.465 682 I N -3.890 116.723 120.570 0.071 0.000 4.147 682 I HA 0.402 4.572 4.170 0.000 0.000 0.329 682 I C -0.422 175.750 176.117 0.092 0.000 1.424 682 I CA -0.715 60.630 61.300 0.074 0.000 1.127 682 I CB 0.261 38.303 38.000 0.070 0.000 1.128 682 I HN -0.146 nan 8.210 nan 0.000 0.417 683 L N 2.263 123.553 121.223 0.112 0.000 2.276 683 L HA 0.481 4.821 4.340 0.000 0.000 0.286 683 L C -0.328 176.575 176.870 0.054 0.000 1.061 683 L CA 0.028 54.907 54.840 0.066 0.000 0.807 683 L CB 0.880 42.988 42.059 0.081 0.000 1.177 683 L HN 0.102 nan 8.230 nan 0.000 0.429 684 D N 4.511 124.947 120.400 0.061 0.000 2.359 684 D HA 0.074 4.714 4.640 0.000 0.000 0.250 684 D C 0.652 176.988 176.300 0.060 0.000 1.264 684 D CA 0.242 54.288 54.000 0.078 0.000 0.911 684 D CB 0.365 41.243 40.800 0.131 0.000 1.056 684 D HN 0.607 nan 8.370 nan 0.000 0.499 685 L N 2.257 123.506 121.223 0.043 0.000 2.645 685 L HA 0.106 4.446 4.340 0.000 0.000 0.235 685 L C 0.588 177.473 176.870 0.026 0.000 1.150 685 L CA 0.248 55.106 54.840 0.031 0.000 0.911 685 L CB -0.027 42.050 42.059 0.030 0.000 1.077 685 L HN 0.218 nan 8.230 nan 0.000 0.438 686 S N -0.248 115.472 115.700 0.034 0.000 2.472 686 S HA 0.254 4.724 4.470 0.000 0.000 0.191 686 S C -2.333 172.287 174.600 0.034 0.000 1.244 686 S CA -0.792 57.424 58.200 0.027 0.000 1.227 686 S CB 0.525 63.743 63.200 0.030 0.000 1.381 686 S HN 0.038 nan 8.310 nan 0.000 0.394 687 P HA 0.251 nan 4.420 nan 0.000 0.271 687 P C -0.417 176.889 177.300 0.009 0.000 1.218 687 P CA -0.356 62.749 63.100 0.009 0.000 0.780 687 P CB 0.492 32.192 31.700 0.001 0.000 0.901 688 F N 1.584 121.453 119.950 -0.135 0.000 2.429 688 F HA 0.307 4.834 4.527 0.000 0.000 0.348 688 F C 0.446 176.176 175.800 -0.117 0.000 1.109 688 F CA 0.864 58.784 58.000 -0.132 0.000 1.232 688 F CB 0.899 39.790 39.000 -0.182 0.000 1.157 688 F HN 0.192 nan 8.300 nan 0.000 0.564 689 T N 4.136 118.253 114.554 -0.728 0.000 2.907 689 T HA 0.716 5.067 4.350 0.000 0.000 0.292 689 T C -1.453 173.008 174.700 -0.398 0.000 1.043 689 T CA -0.619 61.237 62.100 -0.407 0.000 1.003 689 T CB 1.895 70.581 68.868 -0.304 0.000 1.084 689 T HN 0.388 nan 8.240 nan 0.000 0.483 690 V N 2.449 122.276 119.914 -0.145 0.000 2.752 690 V HA 0.406 4.526 4.120 0.000 0.000 0.302 690 V C 0.164 176.245 176.094 -0.021 0.000 1.133 690 V CA -1.068 61.202 62.300 -0.050 0.000 0.919 690 V CB 2.431 34.294 31.823 0.067 0.000 1.026 690 V HN 1.151 nan 8.190 nan 0.000 0.429 691 T N -0.027 114.517 114.554 -0.015 0.000 2.900 691 T HA 0.138 4.488 4.350 0.000 0.000 0.307 691 T C 1.031 175.749 174.700 0.031 0.000 1.065 691 T CA 0.202 62.308 62.100 0.010 0.000 1.105 691 T CB 0.739 69.612 68.868 0.009 0.000 0.979 691 T HN 0.837 nan 8.240 nan 0.000 0.544 692 D N 1.418 121.847 120.400 0.050 0.000 2.263 692 D HA -0.130 4.511 4.640 0.000 0.000 0.208 692 D C 1.618 177.933 176.300 0.024 0.000 0.971 692 D CA 0.869 54.888 54.000 0.033 0.000 0.867 692 D CB -0.414 40.402 40.800 0.027 0.000 0.929 692 D HN 0.590 nan 8.370 nan 0.000 0.492 693 L N 0.058 121.303 121.223 0.037 0.000 2.509 693 L HA 0.086 4.426 4.340 0.000 0.000 0.222 693 L C 0.487 177.371 176.870 0.022 0.000 1.123 693 L CA 0.184 55.041 54.840 0.028 0.000 0.856 693 L CB -0.312 41.770 42.059 0.038 0.000 0.985 693 L HN -0.132 nan 8.230 nan 0.000 0.456 694 T N 2.144 116.712 114.554 0.025 0.000 2.871 694 T HA 0.088 4.438 4.350 0.000 0.000 0.296 694 T C -2.242 172.473 174.700 0.024 0.000 0.998 694 T CA -0.818 61.299 62.100 0.029 0.000 1.162 694 T CB 0.397 69.290 68.868 0.041 0.000 0.947 694 T HN -0.067 nan 8.240 nan 0.000 0.536 695 P HA 0.150 nan 4.420 nan 0.000 0.269 695 P C 1.007 178.320 177.300 0.022 0.000 1.215 695 P CA -0.460 62.651 63.100 0.020 0.000 0.780 695 P CB 0.439 32.154 31.700 0.025 0.000 0.898 696 M N 1.182 120.783 119.600 0.002 0.000 2.460 696 M HA -0.098 4.382 4.480 0.000 0.000 0.263 696 M C 1.327 177.662 176.300 0.058 0.000 1.071 696 M CA 1.582 56.874 55.300 -0.013 0.000 1.096 696 M CB -1.096 31.422 32.600 -0.138 0.000 1.408 696 M HN 0.358 nan 8.290 nan 0.000 0.463 697 E N 0.180 120.419 120.200 0.066 0.000 2.077 697 E HA -0.105 4.246 4.350 0.000 0.000 0.193 697 E C 2.103 178.741 176.600 0.063 0.000 0.989 697 E CA 1.241 57.681 56.400 0.067 0.000 0.800 697 E CB -0.578 29.151 29.700 0.047 0.000 0.746 697 E HN 0.507 nan 8.360 nan 0.000 0.452 698 I N 0.733 121.339 120.570 0.060 0.000 2.500 698 I HA -0.162 4.008 4.170 0.000 0.000 0.252 698 I C 2.263 178.436 176.117 0.095 0.000 1.142 698 I CA 0.403 61.743 61.300 0.066 0.000 1.451 698 I CB -0.033 38.004 38.000 0.060 0.000 1.093 698 I HN -0.085 nan 8.210 nan 0.000 0.430 699 V N 0.311 120.290 119.914 0.109 0.000 2.358 699 V HA -0.209 3.911 4.120 0.000 0.000 0.246 699 V C 2.426 178.663 176.094 0.238 0.000 1.047 699 V CA 1.354 63.762 62.300 0.180 0.000 1.035 699 V CB -0.328 31.585 31.823 0.150 0.000 0.658 699 V HN 0.222 nan 8.190 nan 0.000 0.452 700 V N 0.451 120.450 119.914 0.141 0.000 2.407 700 V HA -0.279 3.841 4.120 0.000 0.000 0.248 700 V C 2.270 178.443 176.094 0.131 0.000 1.055 700 V CA 2.393 64.766 62.300 0.120 0.000 1.049 700 V CB -0.600 31.280 31.823 0.095 0.000 0.662 700 V HN 0.614 nan 8.190 nan 0.000 0.455 701 D N -0.231 120.228 120.400 0.098 0.000 2.149 701 D HA -0.076 4.565 4.640 0.000 0.000 0.201 701 D C 1.963 178.285 176.300 0.036 0.000 0.972 701 D CA 1.006 55.040 54.000 0.058 0.000 0.835 701 D CB -0.075 40.750 40.800 0.042 0.000 0.966 701 D HN 0.426 nan 8.370 nan 0.000 0.476 702 I N -0.510 120.083 120.570 0.038 0.000 2.252 702 I HA -0.207 3.963 4.170 0.000 0.000 0.245 702 I C 1.758 177.790 176.117 -0.142 0.000 1.102 702 I CA 0.538 61.783 61.300 -0.091 0.000 1.385 702 I CB -0.246 37.673 38.000 -0.135 0.000 1.064 702 I HN -0.009 nan 8.210 nan 0.000 0.414 703 F N 1.116 121.001 119.950 -0.109 0.000 2.126 703 F HA -0.206 4.321 4.527 0.000 0.000 0.299 703 F C 2.736 178.484 175.800 -0.087 0.000 1.096 703 F CA 1.593 59.534 58.000 -0.099 0.000 1.255 703 F CB -0.349 38.619 39.000 -0.053 0.000 0.997 703 F HN -0.133 nan 8.300 nan 0.000 0.479 704 R N 0.054 120.624 120.500 0.115 0.000 2.066 704 R HA -0.124 4.216 4.340 0.000 0.000 0.232 704 R C 2.058 178.349 176.300 -0.016 0.000 1.131 704 R CA 1.484 57.609 56.100 0.041 0.000 0.955 704 R CB -0.204 30.111 30.300 0.025 0.000 0.851 704 R HN 0.180 nan 8.270 nan 0.000 0.432 705 K N -0.166 120.207 120.400 -0.045 0.000 2.228 705 K HA 0.029 4.349 4.320 0.000 0.000 0.202 705 K C 1.526 178.062 176.600 -0.107 0.000 1.051 705 K CA 0.752 56.997 56.287 -0.070 0.000 0.960 705 K CB 0.329 32.788 32.500 -0.068 0.000 0.743 705 K HN 0.155 nan 8.250 nan 0.000 0.458 706 L N -0.970 120.154 121.223 -0.165 0.000 2.638 706 L HA 0.229 4.569 4.340 0.000 0.000 0.232 706 L C 0.696 177.458 176.870 -0.181 0.000 1.099 706 L CA -0.001 54.711 54.840 -0.213 0.000 0.883 706 L CB 0.561 42.397 42.059 -0.373 0.000 1.136 706 L HN 0.290 nan 8.230 nan 0.000 0.492 707 G N 1.900 110.618 108.800 -0.136 0.000 2.272 707 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 707 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 707 G C 0.105 174.934 174.900 -0.118 0.000 1.067 707 G CA -0.088 44.961 45.100 -0.084 0.000 0.902 707 G HN 0.200 nan 8.290 nan 0.000 0.500 708 L N -1.303 119.781 121.223 -0.232 0.000 2.439 708 L HA 0.335 4.675 4.340 0.000 0.000 0.269 708 L C 1.983 178.784 176.870 -0.114 0.000 1.179 708 L CA -0.311 54.329 54.840 -0.333 0.000 0.828 708 L CB 0.618 42.183 42.059 -0.824 0.000 1.106 708 L HN 0.268 nan 8.230 nan 0.000 0.467 709 R N 0.577 121.026 120.500 -0.084 0.000 2.156 709 R HA 0.043 4.383 4.340 0.000 0.000 0.207 709 R C 0.040 176.383 176.300 0.072 0.000 1.040 709 R CA 0.448 56.564 56.100 0.027 0.000 1.013 709 R CB 0.293 30.597 30.300 0.006 0.000 0.931 709 R HN 0.645 nan 8.270 nan 0.000 0.465 710 Q N -0.550 119.206 119.800 -0.075 0.000 2.534 710 Q HA 0.325 4.665 4.340 0.000 0.000 0.290 710 Q C -1.585 174.315 176.000 -0.167 0.000 0.991 710 Q CA -0.926 54.845 55.803 -0.055 0.000 0.783 710 Q CB 1.836 30.414 28.738 -0.267 0.000 1.470 710 Q HN 0.069 nan 8.270 nan 0.000 0.406 711 C N 1.676 120.970 119.300 -0.011 0.000 2.686 711 C HA 0.713 5.173 4.460 0.000 0.000 0.318 711 C C -1.230 173.760 174.990 0.001 0.000 1.160 711 C CA -0.504 58.509 59.018 -0.009 0.000 1.396 711 C CB 0.634 28.428 27.740 0.090 0.000 1.924 711 C HN 0.797 nan 8.230 nan 0.000 0.471 712 L N 5.703 126.906 121.223 -0.034 0.000 2.289 712 L HA 0.668 5.008 4.340 0.000 0.000 0.285 712 L C -0.150 176.712 176.870 -0.013 0.000 1.049 712 L CA -0.507 54.314 54.840 -0.032 0.000 0.804 712 L CB 1.567 43.599 42.059 -0.047 0.000 1.195 712 L HN 0.457 nan 8.230 nan 0.000 0.428 713 V N 1.463 121.377 119.914 0.001 0.000 2.472 713 V HA 0.642 4.762 4.120 0.000 0.000 0.290 713 V C 0.344 176.444 176.094 0.009 0.000 1.037 713 V CA -0.416 61.889 62.300 0.008 0.000 0.908 713 V CB 1.580 33.412 31.823 0.015 0.000 0.985 713 V HN 0.942 nan 8.190 nan 0.000 0.454 714 T N 0.545 115.108 114.554 0.014 0.000 2.887 714 T HA 0.701 5.051 4.350 0.000 0.000 0.292 714 T C -1.111 173.643 174.700 0.091 0.000 1.087 714 T CA -0.750 61.369 62.100 0.031 0.000 1.009 714 T CB 2.050 70.912 68.868 -0.010 0.000 1.203 714 T HN 0.823 nan 8.240 nan 0.000 0.518 715 H N 0.429 119.487 119.070 -0.021 0.000 3.018 715 H HA 0.438 4.994 4.556 0.000 0.000 0.334 715 H C -0.252 175.066 175.328 -0.017 0.000 0.983 715 H CA -0.271 55.767 56.048 -0.017 0.000 1.363 715 H CB 0.257 30.012 29.762 -0.012 0.000 1.668 715 H HN 0.726 nan 8.280 nan 0.000 0.513 716 N N 3.950 122.392 118.700 -0.430 0.000 2.727 716 N HA -0.188 4.552 4.740 0.000 0.000 0.249 716 N C 1.059 176.475 175.510 -0.158 0.000 1.048 716 N CA 1.831 54.680 53.050 -0.335 0.000 0.714 716 N CB -1.315 36.897 38.487 -0.459 0.000 0.959 716 N HN 1.220 nan 8.380 nan 0.000 0.544 717 G N -1.438 107.301 108.800 -0.103 0.000 2.179 717 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 717 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 717 G C 0.033 174.913 174.900 -0.033 0.000 0.977 717 G CA 0.495 45.558 45.100 -0.062 0.000 0.641 717 G HN 0.547 nan 8.290 nan 0.000 0.533 718 R N -0.424 120.067 120.500 -0.017 0.000 2.514 718 R HA 0.593 4.933 4.340 0.000 0.000 0.301 718 R C -0.145 176.174 176.300 0.031 0.000 0.962 718 R CA -1.004 55.105 56.100 0.014 0.000 0.882 718 R CB 1.961 32.281 30.300 0.034 0.000 1.143 718 R HN 0.218 nan 8.270 nan 0.000 0.452 719 L N 3.282 124.519 121.223 0.023 0.000 2.453 719 L HA 0.062 4.402 4.340 0.000 0.000 0.272 719 L C 0.197 177.086 176.870 0.031 0.000 1.182 719 L CA 0.738 55.593 54.840 0.024 0.000 0.858 719 L CB 0.385 42.456 42.059 0.021 0.000 1.120 719 L HN 0.730 nan 8.230 nan 0.000 0.474 720 L N 3.620 124.860 121.223 0.028 0.000 2.586 720 L HA 0.512 4.852 4.340 0.000 0.000 0.204 720 L C 0.915 177.790 176.870 0.008 0.000 1.053 720 L CA 0.472 55.324 54.840 0.021 0.000 0.856 720 L CB 0.401 42.473 42.059 0.022 0.000 1.192 720 L HN 0.814 nan 8.230 nan 0.000 0.484 721 G N -0.701 108.102 108.800 0.005 0.000 2.706 721 G HA2 0.518 4.478 3.960 0.000 0.000 0.307 721 G HA3 0.518 4.478 3.960 0.000 0.000 0.307 721 G C -2.052 172.844 174.900 -0.007 0.000 1.307 721 G CA -0.295 44.802 45.100 -0.005 0.000 0.790 721 G HN -0.084 nan 8.290 nan 0.000 0.503 722 I N -0.538 120.022 120.570 -0.017 0.000 2.827 722 I HA 0.662 4.832 4.170 0.000 0.000 0.298 722 I C -1.503 174.610 176.117 -0.006 0.000 1.235 722 I CA -1.289 60.001 61.300 -0.018 0.000 1.021 722 I CB 2.200 40.176 38.000 -0.040 0.000 1.259 722 I HN 0.407 nan 8.210 nan 0.000 0.427 723 I N 5.494 126.084 120.570 0.033 0.000 2.498 723 I HA 0.382 4.552 4.170 0.000 0.000 0.290 723 I C -0.218 175.965 176.117 0.110 0.000 1.032 723 I CA -0.497 60.828 61.300 0.043 0.000 1.073 723 I CB 2.303 40.342 38.000 0.064 0.000 1.251 723 I HN 0.559 nan 8.210 nan 0.000 0.426 724 T N 0.841 115.409 114.554 0.023 0.000 2.952 724 T HA 0.324 4.674 4.350 0.000 0.000 0.286 724 T C 0.884 175.560 174.700 -0.039 0.000 1.024 724 T CA -0.812 61.327 62.100 0.065 0.000 1.029 724 T CB 2.378 71.265 68.868 0.032 0.000 1.094 724 T HN 0.704 nan 8.240 nan 0.000 0.515 725 K N 0.801 121.260 120.400 0.098 0.000 2.059 725 K HA -0.252 4.068 4.320 0.000 0.000 0.212 725 K C 2.145 178.673 176.600 -0.119 0.000 1.050 725 K CA 1.944 58.220 56.287 -0.018 0.000 0.927 725 K CB -0.244 32.331 32.500 0.124 0.000 0.714 725 K HN 0.716 nan 8.250 nan 0.000 0.447 726 K N 0.272 120.644 120.400 -0.046 0.000 2.097 726 K HA -0.172 4.148 4.320 0.000 0.000 0.206 726 K C 1.509 178.071 176.600 -0.063 0.000 1.049 726 K CA 1.959 58.223 56.287 -0.039 0.000 0.933 726 K CB -0.005 32.493 32.500 -0.005 0.000 0.717 726 K HN 0.202 nan 8.250 nan 0.000 0.442 727 D N 0.125 120.471 120.400 -0.090 0.000 2.144 727 D HA -0.133 4.507 4.640 0.000 0.000 0.199 727 D C 1.878 178.109 176.300 -0.116 0.000 0.984 727 D CA 1.077 55.023 54.000 -0.090 0.000 0.834 727 D CB -0.010 40.731 40.800 -0.099 0.000 0.955 727 D HN 0.066 nan 8.370 nan 0.000 0.465 728 V N 1.043 120.810 119.914 -0.244 0.000 2.307 728 V HA -0.182 3.938 4.120 0.000 0.000 0.245 728 V C 2.687 178.735 176.094 -0.076 0.000 1.045 728 V CA 0.969 63.127 62.300 -0.236 0.000 1.024 728 V CB -0.473 31.017 31.823 -0.554 0.000 0.651 728 V HN 0.186 nan 8.190 nan 0.000 0.449 729 L N -0.399 120.773 121.223 -0.086 0.000 2.083 729 L HA -0.204 4.137 4.340 0.000 0.000 0.209 729 L C 2.625 179.486 176.870 -0.016 0.000 1.083 729 L CA 1.703 56.523 54.840 -0.034 0.000 0.752 729 L CB -0.595 41.448 42.059 -0.027 0.000 0.899 729 L HN 0.319 nan 8.230 nan 0.000 0.433 730 K N -1.013 119.381 120.400 -0.009 0.000 2.097 730 K HA -0.219 4.101 4.320 0.000 0.000 0.205 730 K C 2.109 178.724 176.600 0.025 0.000 1.050 730 K CA 1.337 57.626 56.287 0.004 0.000 0.938 730 K CB -0.244 32.261 32.500 0.008 0.000 0.718 730 K HN 0.276 nan 8.250 nan 0.000 0.442 731 H N 1.113 120.151 119.070 -0.052 0.000 2.423 731 H HA -0.001 4.555 4.556 0.000 0.000 0.297 731 H C 1.643 176.959 175.328 -0.019 0.000 1.075 731 H CA 1.446 57.470 56.048 -0.040 0.000 1.342 731 H CB -0.027 29.701 29.762 -0.057 0.000 1.395 731 H HN 0.095 nan 8.280 nan 0.000 0.530 732 I N -0.157 120.325 120.570 -0.146 0.000 2.406 732 I HA -0.081 4.089 4.170 0.000 0.000 0.249 732 I C 2.615 178.655 176.117 -0.129 0.000 1.122 732 I CA 0.816 62.032 61.300 -0.140 0.000 1.431 732 I CB -0.403 37.608 38.000 0.018 0.000 1.087 732 I HN 0.373 nan 8.210 nan 0.000 0.424 733 A N 0.162 122.922 122.820 -0.101 0.000 2.015 733 A HA -0.239 4.081 4.320 0.000 0.000 0.219 733 A C 2.274 179.778 177.584 -0.133 0.000 1.163 733 A CA 1.354 53.321 52.037 -0.118 0.000 0.646 733 A CB -0.558 18.402 19.000 -0.068 0.000 0.806 733 A HN 0.476 nan 8.150 nan 0.000 0.448 734 Q N -1.293 118.437 119.800 -0.117 0.000 2.436 734 Q HA 0.048 4.389 4.340 0.000 0.000 0.209 734 Q C 1.809 177.739 176.000 -0.117 0.000 0.965 734 Q CA 0.931 56.678 55.803 -0.093 0.000 0.910 734 Q CB -0.120 28.586 28.738 -0.053 0.000 0.980 734 Q HN 0.728 nan 8.270 nan 0.000 0.491 735 M N -1.424 118.069 119.600 -0.178 0.000 2.447 735 M HA 0.075 4.555 4.480 0.000 0.000 0.266 735 M C 2.129 178.279 176.300 -0.251 0.000 1.120 735 M CA 0.727 55.931 55.300 -0.161 0.000 1.166 735 M CB 0.039 32.559 32.600 -0.133 0.000 1.349 735 M HN 0.271 nan 8.290 nan 0.000 0.463 736 A N 2.003 124.527 122.820 -0.494 0.000 1.852 736 A HA -0.212 4.109 4.320 0.000 0.000 0.217 736 A C 0.792 178.252 177.584 -0.207 0.000 1.215 736 A CA 2.195 53.782 52.037 -0.750 0.000 0.641 736 A CB -1.559 17.041 19.000 -0.666 0.000 0.838 736 A HN 0.696 nan 8.150 nan 0.000 0.450 737 N N -0.308 118.312 118.700 -0.133 0.000 2.555 737 N HA 0.471 5.211 4.740 0.000 0.000 0.244 737 N C -0.565 174.934 175.510 -0.018 0.000 1.114 737 N CA -0.187 52.832 53.050 -0.051 0.000 0.963 737 N CB 1.070 39.520 38.487 -0.061 0.000 1.276 737 N HN 0.542 nan 8.380 nan 0.000 0.510 745 F N 0.997 120.971 119.950 0.040 0.000 2.325 745 F HA -0.018 4.509 4.527 0.000 0.000 0.299 745 F C 1.819 177.698 175.800 0.132 0.000 1.090 745 F CA 1.766 59.813 58.000 0.079 0.000 1.392 745 F CB 0.067 39.100 39.000 0.055 0.000 1.053 745 F HN 0.196 nan 8.300 nan 0.000 0.521 746 N N 0.951 119.730 118.700 0.131 0.000 2.104 746 N HA -0.199 4.542 4.740 0.000 0.000 0.190 746 N C 1.621 177.092 175.510 -0.066 0.000 1.024 746 N CA 1.762 54.827 53.050 0.025 0.000 0.853 746 N CB -0.329 38.185 38.487 0.046 0.000 1.008 746 N HN 0.440 nan 8.380 nan 0.000 0.424 747 E N -0.896 119.285 120.200 -0.031 0.000 2.204 747 E HA -0.177 4.173 4.350 0.000 0.000 0.195 747 E C 1.405 177.972 176.600 -0.055 0.000 0.990 747 E CA 0.483 56.862 56.400 -0.035 0.000 0.821 747 E CB -0.175 29.526 29.700 0.001 0.000 0.750 747 E HN 0.404 nan 8.360 nan 0.000 0.477 748 F N 1.270 121.064 119.950 -0.259 0.000 2.186 748 F HA -0.097 4.430 4.527 0.000 0.000 0.299 748 F C 1.765 177.409 175.800 -0.260 0.000 1.090 748 F CA 1.089 58.903 58.000 -0.310 0.000 1.307 748 F CB -0.112 38.587 39.000 -0.501 0.000 1.019 748 F HN -0.110 nan 8.300 nan 0.000 0.489 749 L N 0.169 121.092 121.223 -0.499 0.000 2.275 749 L HA -0.112 4.228 4.340 0.000 0.000 0.215 749 L C 2.221 179.000 176.870 -0.150 0.000 1.119 749 L CA 0.715 55.308 54.840 -0.411 0.000 0.790 749 L CB -0.764 41.190 42.059 -0.175 0.000 0.919 749 L HN 0.092 nan 8.230 nan 0.000 0.443 750 E N 0.114 120.232 120.200 -0.137 0.000 2.333 750 E HA -0.154 4.196 4.350 0.000 0.000 0.198 750 E C 2.308 178.920 176.600 0.019 0.000 1.007 750 E CA 0.799 57.179 56.400 -0.032 0.000 0.845 750 E CB -0.063 29.597 29.700 -0.066 0.000 0.766 750 E HN 0.334 nan 8.360 nan 0.000 0.507 751 V N 1.277 121.107 119.914 -0.140 0.000 2.392 751 V HA -0.249 3.871 4.120 0.000 0.000 0.249 751 V C 2.293 178.317 176.094 -0.116 0.000 1.059 751 V CA 1.379 63.585 62.300 -0.156 0.000 1.051 751 V CB -0.431 31.202 31.823 -0.317 0.000 0.658 751 V HN 0.273 nan 8.190 nan 0.000 0.455 752 L N -2.073 119.072 121.223 -0.130 0.000 2.376 752 L HA 0.044 4.384 4.340 0.000 0.000 0.219 752 L C 0.833 177.505 176.870 -0.329 0.000 1.133 752 L CA 0.646 55.346 54.840 -0.235 0.000 0.816 752 L CB -0.443 41.426 42.059 -0.317 0.000 0.933 752 L HN 0.212 nan 8.230 nan 0.000 0.449 753 F N 0.000 119.885 119.950 -0.108 0.000 2.286 753 F HA 0.000 4.527 4.527 0.000 0.000 0.279 753 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 753 F CB 0.000 38.960 39.000 -0.067 0.000 1.145 753 F HN 0.000 nan 8.300 nan 0.000 0.574