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 2j9l_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 0.000 175.342 175.328 0.023 0.000 0.993 578 H CA 0.000 56.058 56.048 0.017 0.000 1.023 578 H CB 0.000 29.771 29.762 0.014 0.000 1.292 579 K N 2.677 123.090 120.400 0.021 0.000 2.412 579 K HA 0.288 4.608 4.320 0.000 0.000 0.281 579 K C 0.448 177.063 176.600 0.025 0.000 1.027 579 K CA 0.506 56.809 56.287 0.026 0.000 0.989 579 K CB 0.311 32.824 32.500 0.021 0.000 0.935 579 K HN 0.837 nan 8.250 nan 0.000 0.475 580 T N 3.077 117.653 114.554 0.038 0.000 2.814 580 T HA 0.309 4.659 4.350 0.000 0.000 0.297 580 T C 0.431 175.124 174.700 -0.012 0.000 0.956 580 T CA -0.671 61.443 62.100 0.023 0.000 1.123 580 T CB 0.365 69.273 68.868 0.067 0.000 0.902 580 T HN 0.431 nan 8.240 nan 0.000 0.528 581 L N 1.980 123.187 121.223 -0.027 0.000 2.299 581 L HA 0.680 5.020 4.340 0.000 0.000 0.268 581 L C 1.969 178.806 176.870 -0.055 0.000 1.012 581 L CA -1.503 53.320 54.840 -0.029 0.000 0.816 581 L CB 0.557 42.611 42.059 -0.009 0.000 1.355 581 L HN 0.703 nan 8.230 nan 0.000 0.457 582 A N 0.609 123.409 122.820 -0.033 0.000 1.972 582 A HA -0.171 4.149 4.320 0.000 0.000 0.219 582 A C 2.027 179.592 177.584 -0.033 0.000 1.169 582 A CA 1.981 53.999 52.037 -0.033 0.000 0.635 582 A CB -0.716 18.289 19.000 0.010 0.000 0.810 582 A HN 0.844 nan 8.150 nan 0.000 0.446 583 M N -1.825 117.762 119.600 -0.022 0.000 2.460 583 M HA -0.036 4.444 4.480 0.000 0.000 0.263 583 M C 0.383 176.665 176.300 -0.029 0.000 1.071 583 M CA 1.866 57.153 55.300 -0.022 0.000 1.096 583 M CB -0.430 32.157 32.600 -0.022 0.000 1.408 583 M HN 0.067 nan 8.290 nan 0.000 0.463 584 D N 0.518 120.894 120.400 -0.039 0.000 2.346 584 D HA 0.090 4.730 4.640 0.000 0.000 0.206 584 D C 1.919 178.192 176.300 -0.046 0.000 1.001 584 D CA 0.729 54.708 54.000 -0.035 0.000 0.871 584 D CB 0.692 41.474 40.800 -0.029 0.000 0.943 584 D HN 0.358 nan 8.370 nan 0.000 0.518 585 V N 1.105 120.973 119.914 -0.077 0.000 3.570 585 V HA 0.105 4.225 4.120 0.000 0.000 0.257 585 V C 1.099 177.156 176.094 -0.063 0.000 1.272 585 V CA 0.078 62.322 62.300 -0.093 0.000 1.079 585 V CB 0.120 31.821 31.823 -0.204 0.000 0.829 585 V HN 0.150 nan 8.190 nan 0.000 0.454 586 M N 0.326 119.897 119.600 -0.049 0.000 2.245 586 M HA 0.392 4.872 4.480 0.000 0.000 0.330 586 M C -0.263 176.022 176.300 -0.025 0.000 1.098 586 M CA 0.459 55.739 55.300 -0.032 0.000 1.172 586 M CB 0.358 32.947 32.600 -0.019 0.000 1.467 586 M HN -0.151 nan 8.290 nan 0.000 0.454 587 K N 1.820 122.204 120.400 -0.028 0.000 2.123 587 K HA 0.612 4.932 4.320 0.000 0.000 0.259 587 K C -2.675 173.905 176.600 -0.033 0.000 0.960 587 K CA -1.829 54.442 56.287 -0.027 0.000 0.872 587 K CB 0.997 33.476 32.500 -0.035 0.000 1.079 587 K HN 0.416 nan 8.250 nan 0.000 0.440 588 P HA 0.183 nan 4.420 nan 0.000 0.272 588 P C -0.038 177.261 177.300 -0.002 0.000 1.223 588 P CA -0.366 62.731 63.100 -0.005 0.000 0.784 588 P CB 0.596 32.299 31.700 0.006 0.000 0.923 589 R N 1.740 122.243 120.500 0.006 0.000 2.668 589 R HA 0.240 4.580 4.340 0.000 0.000 0.268 589 R C 0.536 176.838 176.300 0.004 0.000 1.232 589 R CA -0.533 55.570 56.100 0.004 0.000 1.166 589 R CB -0.252 30.054 30.300 0.010 0.000 1.179 589 R HN 0.521 nan 8.270 nan 0.000 0.606 590 R N 2.518 123.020 120.500 0.002 0.000 2.488 590 R HA -0.085 4.255 4.340 0.000 0.000 0.317 590 R C -0.355 175.949 176.300 0.006 0.000 0.941 590 R CA 0.104 56.205 56.100 0.002 0.000 1.076 590 R CB -0.826 29.474 30.300 0.001 0.000 0.917 590 R HN 0.562 nan 8.270 nan 0.000 0.407 591 N N 0.786 119.490 118.700 0.006 0.000 2.754 591 N HA -0.149 4.591 4.740 0.000 0.000 0.248 591 N C -1.100 174.420 175.510 0.016 0.000 1.093 591 N CA 1.440 54.495 53.050 0.010 0.000 0.699 591 N CB -0.693 37.799 38.487 0.008 0.000 1.016 591 N HN 0.662 nan 8.380 nan 0.000 0.552 592 D N 0.388 120.799 120.400 0.019 0.000 2.385 592 D HA 0.473 5.113 4.640 0.000 0.000 0.254 592 D C -1.610 174.710 176.300 0.033 0.000 1.053 592 D CA -1.004 53.014 54.000 0.029 0.000 0.992 592 D CB 0.481 41.301 40.800 0.034 0.000 1.145 592 D HN 0.005 nan 8.370 nan 0.000 0.523 593 P HA 0.093 nan 4.420 nan 0.000 0.270 593 P C -0.068 177.261 177.300 0.048 0.000 1.223 593 P CA -0.202 62.928 63.100 0.050 0.000 0.785 593 P CB 0.602 32.342 31.700 0.067 0.000 0.923 594 L N 1.097 122.346 121.223 0.044 0.000 2.473 594 L HA 0.092 4.432 4.340 0.000 0.000 0.268 594 L C 1.352 178.246 176.870 0.039 0.000 1.215 594 L CA -0.574 54.287 54.840 0.035 0.000 0.823 594 L CB -0.218 41.861 42.059 0.034 0.000 1.099 594 L HN 0.305 nan 8.230 nan 0.000 0.483 595 L N 1.514 122.748 121.223 0.018 0.000 2.628 595 L HA -0.095 4.245 4.340 0.000 0.000 0.292 595 L C 0.277 177.174 176.870 0.044 0.000 1.250 595 L CA 0.457 55.297 54.840 0.000 0.000 0.892 595 L CB 0.144 42.205 42.059 0.003 0.000 1.138 595 L HN 0.661 nan 8.230 nan 0.000 0.502 596 T N 4.145 118.734 114.554 0.058 0.000 2.723 596 T HA 0.326 4.676 4.350 0.000 0.000 0.297 596 T C -0.053 174.787 174.700 0.234 0.000 0.925 596 T CA -0.180 62.039 62.100 0.197 0.000 1.030 596 T CB 1.087 70.206 68.868 0.418 0.000 0.905 596 T HN 0.327 nan 8.240 nan 0.000 0.502 597 V N 4.912 124.910 119.914 0.141 0.000 3.074 597 V HA 0.691 4.811 4.120 0.000 0.000 0.314 597 V C -1.098 175.008 176.094 0.020 0.000 1.117 597 V CA -1.063 61.294 62.300 0.094 0.000 1.014 597 V CB 2.122 33.978 31.823 0.054 0.000 1.057 597 V HN 0.738 nan 8.190 nan 0.000 0.438 598 L N 2.496 123.705 121.223 -0.024 0.000 2.333 598 L HA 0.631 4.971 4.340 0.000 0.000 0.269 598 L C 0.087 176.955 176.870 -0.003 0.000 1.010 598 L CA -0.616 54.202 54.840 -0.036 0.000 0.818 598 L CB 2.319 44.340 42.059 -0.063 0.000 1.306 598 L HN 0.818 nan 8.230 nan 0.000 0.430 599 T N -2.432 112.156 114.554 0.058 0.000 2.922 599 T HA 0.170 4.520 4.350 0.000 0.000 0.285 599 T C 0.622 175.429 174.700 0.178 0.000 1.005 599 T CA -0.682 61.467 62.100 0.082 0.000 1.061 599 T CB 1.409 70.323 68.868 0.077 0.000 1.007 599 T HN 0.763 nan 8.240 nan 0.000 0.502 600 Q N 0.166 120.070 119.800 0.173 0.000 2.488 600 Q HA 0.015 4.355 4.340 0.000 0.000 0.211 600 Q C 0.400 176.588 176.000 0.313 0.000 0.967 600 Q CA 1.114 57.101 55.803 0.306 0.000 0.926 600 Q CB 0.116 28.969 28.738 0.192 0.000 0.992 600 Q HN 0.723 nan 8.270 nan 0.000 0.506 601 D N -0.395 120.129 120.400 0.207 0.000 2.097 601 D HA 0.011 4.651 4.640 0.000 0.000 0.325 601 D C 0.917 177.280 176.300 0.106 0.000 1.087 601 D CA 1.086 55.177 54.000 0.152 0.000 0.917 601 D CB 0.376 41.239 40.800 0.104 0.000 1.784 601 D HN 0.230 nan 8.370 nan 0.000 0.532 602 S N -0.694 115.060 115.700 0.090 0.000 2.539 602 S HA 0.383 4.853 4.470 0.000 0.000 0.221 602 S C 0.718 175.348 174.600 0.050 0.000 0.987 602 S CA -0.401 57.834 58.200 0.058 0.000 0.929 602 S CB 0.312 63.540 63.200 0.046 0.000 0.832 602 S HN 0.002 nan 8.310 nan 0.000 0.492 603 M N 2.896 122.533 119.600 0.060 0.000 2.367 603 M HA 0.378 4.858 4.480 0.000 0.000 0.339 603 M C 0.336 176.650 176.300 0.024 0.000 1.177 603 M CA -0.447 54.876 55.300 0.039 0.000 1.068 603 M CB 1.903 34.528 32.600 0.042 0.000 1.602 603 M HN 0.321 nan 8.290 nan 0.000 0.457 604 T N -1.200 113.360 114.554 0.010 0.000 2.862 604 T HA 0.337 4.687 4.350 0.000 0.000 0.276 604 T C 1.096 175.788 174.700 -0.013 0.000 0.974 604 T CA -1.010 61.091 62.100 0.002 0.000 0.966 604 T CB 0.989 69.859 68.868 0.003 0.000 1.072 604 T HN 0.392 nan 8.240 nan 0.000 0.538 605 V N 0.859 120.762 119.914 -0.018 0.000 2.332 605 V HA -0.166 3.954 4.120 0.000 0.000 0.248 605 V C 2.830 178.909 176.094 -0.025 0.000 1.055 605 V CA 2.440 64.724 62.300 -0.027 0.000 1.038 605 V CB -1.063 30.745 31.823 -0.023 0.000 0.651 605 V HN 1.066 nan 8.190 nan 0.000 0.450 606 E N -0.004 120.186 120.200 -0.016 0.000 2.077 606 E HA -0.274 4.076 4.350 0.000 0.000 0.193 606 E C 1.865 178.453 176.600 -0.021 0.000 0.989 606 E CA 1.604 57.994 56.400 -0.015 0.000 0.800 606 E CB -0.123 29.572 29.700 -0.009 0.000 0.746 606 E HN 0.610 nan 8.360 nan 0.000 0.452 607 D N 0.328 120.716 120.400 -0.020 0.000 2.103 607 D HA -0.184 4.456 4.640 0.000 0.000 0.190 607 D C 2.083 178.352 176.300 -0.052 0.000 0.997 607 D CA 1.672 55.657 54.000 -0.026 0.000 0.833 607 D CB -0.435 40.355 40.800 -0.017 0.000 0.961 607 D HN 0.130 nan 8.370 nan 0.000 0.447 608 V N 1.042 120.919 119.914 -0.061 0.000 2.407 608 V HA -0.204 3.916 4.120 0.000 0.000 0.248 608 V C 2.313 178.351 176.094 -0.093 0.000 1.055 608 V CA 1.553 63.791 62.300 -0.104 0.000 1.049 608 V CB -0.485 31.288 31.823 -0.083 0.000 0.662 608 V HN 0.215 nan 8.190 nan 0.000 0.455 609 E N 0.496 120.664 120.200 -0.054 0.000 2.085 609 E HA -0.240 4.110 4.350 0.000 0.000 0.194 609 E C 2.392 178.974 176.600 -0.031 0.000 0.994 609 E CA 2.064 58.443 56.400 -0.035 0.000 0.801 609 E CB -0.262 29.425 29.700 -0.022 0.000 0.743 609 E HN 0.847 nan 8.360 nan 0.000 0.453 610 T N -0.509 114.026 114.554 -0.032 0.000 2.812 610 T HA -0.070 4.280 4.350 0.000 0.000 0.264 610 T C 2.048 176.733 174.700 -0.024 0.000 1.042 610 T CA 0.623 62.711 62.100 -0.021 0.000 1.140 610 T CB -0.397 68.462 68.868 -0.014 0.000 0.870 610 T HN 0.050 nan 8.240 nan 0.000 0.445 611 I N 1.039 121.576 120.570 -0.056 0.000 2.163 611 I HA -0.128 4.042 4.170 0.000 0.000 0.243 611 I C 2.628 178.730 176.117 -0.026 0.000 1.085 611 I CA 1.608 62.865 61.300 -0.072 0.000 1.347 611 I CB -0.444 37.422 38.000 -0.223 0.000 1.044 611 I HN 0.235 nan 8.210 nan 0.000 0.408 612 I N 0.007 120.544 120.570 -0.054 0.000 2.208 612 I HA -0.329 3.841 4.170 0.000 0.000 0.245 612 I C 2.764 178.908 176.117 0.045 0.000 1.097 612 I CA 1.586 62.911 61.300 0.042 0.000 1.363 612 I CB -0.313 37.698 38.000 0.018 0.000 1.051 612 I HN 0.233 nan 8.210 nan 0.000 0.413 613 S N 0.203 115.911 115.700 0.013 0.000 2.406 613 S HA -0.129 4.341 4.470 0.000 0.000 0.228 613 S C 1.701 176.303 174.600 0.004 0.000 1.020 613 S CA 1.167 59.372 58.200 0.008 0.000 0.965 613 S CB -0.126 63.074 63.200 0.001 0.000 0.798 613 S HN 0.452 nan 8.310 nan 0.000 0.488 614 E N 0.716 120.919 120.200 0.006 0.000 2.474 614 E HA 0.099 4.449 4.350 0.000 0.000 0.195 614 E C 0.375 176.959 176.600 -0.027 0.000 1.039 614 E CA 0.361 56.759 56.400 -0.003 0.000 0.881 614 E CB 0.700 30.405 29.700 0.008 0.000 0.970 614 E HN 0.645 nan 8.360 nan 0.000 0.486 615 T N -2.256 112.282 114.554 -0.027 0.000 2.901 615 T HA 0.317 4.667 4.350 0.000 0.000 0.293 615 T C 0.579 175.190 174.700 -0.148 0.000 1.084 615 T CA -0.656 61.354 62.100 -0.149 0.000 1.008 615 T CB 1.835 70.663 68.868 -0.068 0.000 1.170 615 T HN -0.073 nan 8.240 nan 0.000 0.509 616 T N -2.158 112.198 114.554 -0.330 0.000 3.145 616 T HA 0.300 4.650 4.350 0.000 0.000 0.281 616 T C -0.126 174.479 174.700 -0.158 0.000 1.003 616 T CA -0.529 61.464 62.100 -0.179 0.000 0.901 616 T CB -0.928 67.860 68.868 -0.134 0.000 1.112 616 T HN 0.651 nan 8.240 nan 0.000 0.535 617 Y N 1.699 121.964 120.300 -0.058 0.000 2.597 617 Y HA 0.191 4.741 4.550 0.000 0.000 0.336 617 Y C 2.018 177.750 175.900 -0.280 0.000 1.216 617 Y CA -0.575 57.402 58.100 -0.205 0.000 1.463 617 Y CB 0.569 38.801 38.460 -0.380 0.000 1.303 617 Y HN 0.082 nan 8.280 nan 0.000 0.576 618 S N 1.163 116.859 115.700 -0.005 0.000 2.423 618 S HA 0.038 4.508 4.470 0.000 0.000 0.231 618 S C 0.734 175.264 174.600 -0.115 0.000 1.014 618 S CA 0.964 59.157 58.200 -0.012 0.000 0.965 618 S CB -0.110 63.133 63.200 0.072 0.000 0.785 618 S HN 0.977 nan 8.310 nan 0.000 0.495 619 G N -0.523 108.074 108.800 -0.338 0.000 2.600 619 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 619 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 619 G C -1.968 172.214 174.900 -1.197 0.000 1.408 619 G CA -0.832 43.850 45.100 -0.697 0.000 0.782 619 G HN 0.123 nan 8.290 nan 0.000 0.482 620 F N -0.260 119.164 119.950 -0.876 0.000 2.569 620 F HA 0.558 5.085 4.527 0.000 0.000 0.312 620 F C -2.384 173.044 175.800 -0.620 0.000 1.109 620 F CA -2.152 55.547 58.000 -0.502 0.000 0.919 620 F CB 2.654 41.508 39.000 -0.243 0.000 1.211 620 F HN 0.117 nan 8.300 nan 0.000 0.446 621 P HA 0.161 nan 4.420 nan 0.000 0.271 621 P C -0.828 176.442 177.300 -0.050 0.000 1.216 621 P CA -0.170 62.984 63.100 0.090 0.000 0.776 621 P CB 0.885 32.668 31.700 0.139 0.000 0.881 622 V N 4.271 124.114 119.914 -0.119 0.000 2.370 622 V HA 0.328 4.448 4.120 0.000 0.000 0.283 622 V C 0.406 176.446 176.094 -0.090 0.000 1.023 622 V CA -0.536 61.634 62.300 -0.217 0.000 0.857 622 V CB 1.542 33.060 31.823 -0.509 0.000 0.985 622 V HN 0.377 nan 8.190 nan 0.000 0.443 623 V N 3.666 123.554 119.914 -0.043 0.000 2.769 623 V HA 0.567 4.687 4.120 0.000 0.000 0.312 623 V C 0.944 177.048 176.094 0.017 0.000 1.058 623 V CA -0.423 61.875 62.300 -0.003 0.000 0.952 623 V CB 1.521 33.352 31.823 0.012 0.000 1.019 623 V HN 0.428 nan 8.190 nan 0.000 0.445 624 V N 2.458 122.387 119.914 0.025 0.000 2.220 624 V HA -0.121 3.999 4.120 0.000 0.000 0.250 624 V C 1.270 177.390 176.094 0.044 0.000 1.056 624 V CA 2.710 65.034 62.300 0.039 0.000 1.016 624 V CB -0.577 31.265 31.823 0.032 0.000 0.639 624 V HN 1.301 nan 8.190 nan 0.000 0.446 625 S N -2.655 113.066 115.700 0.034 0.000 2.625 625 S HA 0.488 4.958 4.470 0.000 0.000 0.271 625 S C 0.221 174.838 174.600 0.029 0.000 1.161 625 S CA -0.839 57.382 58.200 0.034 0.000 0.820 625 S CB 1.910 65.129 63.200 0.031 0.000 1.137 625 S HN 0.162 nan 8.310 nan 0.000 0.470 626 R N 0.547 121.064 120.500 0.028 0.000 2.092 626 R HA -0.019 4.321 4.340 0.000 0.000 0.231 626 R C 2.056 178.370 176.300 0.024 0.000 1.119 626 R CA 1.604 57.720 56.100 0.026 0.000 0.970 626 R CB -0.302 30.014 30.300 0.026 0.000 0.864 626 R HN 0.859 nan 8.270 nan 0.000 0.440 627 E N 0.548 120.761 120.200 0.023 0.000 2.107 627 E HA -0.132 4.218 4.350 0.000 0.000 0.191 627 E C 1.866 178.478 176.600 0.021 0.000 0.982 627 E CA 1.372 57.784 56.400 0.021 0.000 0.809 627 E CB 0.180 29.891 29.700 0.019 0.000 0.756 627 E HN 0.289 nan 8.360 nan 0.000 0.459 628 S N -0.324 115.389 115.700 0.021 0.000 2.395 628 S HA -0.105 4.365 4.470 0.000 0.000 0.225 628 S C 0.995 175.607 174.600 0.020 0.000 1.027 628 S CA 0.395 58.606 58.200 0.019 0.000 0.965 628 S CB 0.175 63.386 63.200 0.018 0.000 0.812 628 S HN 0.224 nan 8.310 nan 0.000 0.482 629 Q N -0.019 119.794 119.800 0.022 0.000 2.437 629 Q HA -0.162 4.178 4.340 0.000 0.000 0.274 629 Q C -0.563 175.448 176.000 0.018 0.000 1.165 629 Q CA 0.777 56.594 55.803 0.023 0.000 0.925 629 Q CB -1.647 27.107 28.738 0.027 0.000 1.327 629 Q HN 0.645 nan 8.270 nan 0.000 0.505 630 R N 0.499 121.008 120.500 0.014 0.000 2.267 630 R HA 0.324 4.664 4.340 0.000 0.000 0.319 630 R C 0.509 176.813 176.300 0.007 0.000 1.067 630 R CA -0.245 55.859 56.100 0.008 0.000 0.936 630 R CB 0.531 30.835 30.300 0.008 0.000 1.006 630 R HN 0.192 nan 8.270 nan 0.000 0.452 631 L N 4.585 125.809 121.223 0.002 0.000 2.410 631 L HA 0.011 4.351 4.340 0.000 0.000 0.273 631 L C 0.406 177.275 176.870 -0.001 0.000 1.144 631 L CA 0.259 55.100 54.840 0.002 0.000 0.863 631 L CB 1.038 43.097 42.059 -0.001 0.000 1.140 631 L HN 0.613 nan 8.230 nan 0.000 0.463 632 V N 4.245 124.156 119.914 -0.006 0.000 2.908 632 V HA 0.383 4.503 4.120 0.000 0.000 0.240 632 V C 0.860 176.947 176.094 -0.011 0.000 1.117 632 V CA 0.847 63.143 62.300 -0.006 0.000 1.133 632 V CB 0.795 32.614 31.823 -0.006 0.000 0.857 632 V HN 0.977 nan 8.190 nan 0.000 0.478 633 G N -1.185 107.600 108.800 -0.025 0.000 2.428 633 G HA2 0.445 4.405 3.960 0.000 0.000 0.305 633 G HA3 0.445 4.405 3.960 0.000 0.000 0.305 633 G C -2.294 172.653 174.900 0.077 0.000 1.260 633 G CA -0.368 44.739 45.100 0.013 0.000 0.853 633 G HN -0.096 nan 8.290 nan 0.000 0.480 634 F N -0.103 119.797 119.950 -0.083 0.000 2.569 634 F HA 0.744 5.271 4.527 0.000 0.000 0.312 634 F C -0.831 174.942 175.800 -0.045 0.000 1.109 634 F CA -0.915 57.050 58.000 -0.059 0.000 0.919 634 F CB 2.360 41.342 39.000 -0.030 0.000 1.211 634 F HN 0.489 nan 8.300 nan 0.000 0.446 635 V N 7.234 126.839 119.914 -0.516 0.000 2.638 635 V HA 0.547 4.667 4.120 0.000 0.000 0.306 635 V C -1.146 174.791 176.094 -0.262 0.000 1.052 635 V CA -0.734 61.423 62.300 -0.239 0.000 0.885 635 V CB 1.974 33.711 31.823 -0.143 0.000 0.999 635 V HN 0.718 nan 8.190 nan 0.000 0.424 636 L N 6.380 127.572 121.223 -0.052 0.000 2.371 636 L HA 0.514 4.854 4.340 0.000 0.000 0.272 636 L C 1.731 178.658 176.870 0.094 0.000 1.124 636 L CA -0.171 54.672 54.840 0.005 0.000 0.816 636 L CB 0.794 42.899 42.059 0.077 0.000 1.129 636 L HN 0.790 nan 8.230 nan 0.000 0.448 637 R N 2.577 123.152 120.500 0.125 0.000 2.094 637 R HA -0.195 4.145 4.340 0.000 0.000 0.239 637 R C 2.179 178.556 176.300 0.128 0.000 1.137 637 R CA 1.879 58.113 56.100 0.223 0.000 0.943 637 R CB -0.164 30.255 30.300 0.199 0.000 0.850 637 R HN 0.680 nan 8.270 nan 0.000 0.433 638 R N 0.256 120.809 120.500 0.088 0.000 2.134 638 R HA -0.200 4.140 4.340 0.000 0.000 0.248 638 R C 1.400 177.737 176.300 0.061 0.000 1.143 638 R CA 2.420 58.559 56.100 0.065 0.000 0.957 638 R CB -0.376 29.958 30.300 0.056 0.000 0.867 638 R HN 0.382 nan 8.270 nan 0.000 0.441 639 D N 0.222 120.662 120.400 0.068 0.000 2.149 639 D HA -0.090 4.550 4.640 0.000 0.000 0.201 639 D C 2.079 178.415 176.300 0.059 0.000 0.972 639 D CA 0.786 54.822 54.000 0.060 0.000 0.835 639 D CB -0.132 40.708 40.800 0.066 0.000 0.966 639 D HN 0.282 nan 8.370 nan 0.000 0.476 640 L N 0.591 121.862 121.223 0.080 0.000 2.017 640 L HA -0.149 4.191 4.340 0.000 0.000 0.208 640 L C 2.549 179.441 176.870 0.036 0.000 1.073 640 L CA 0.799 55.678 54.840 0.065 0.000 0.745 640 L CB -0.324 41.784 42.059 0.082 0.000 0.894 640 L HN 0.004 nan 8.230 nan 0.000 0.432 641 I N -0.120 120.478 120.570 0.046 0.000 2.127 641 I HA -0.363 3.808 4.170 0.000 0.000 0.241 641 I C 2.472 178.600 176.117 0.019 0.000 1.075 641 I CA 1.673 62.992 61.300 0.031 0.000 1.334 641 I CB -0.285 37.739 38.000 0.039 0.000 1.040 641 I HN 0.190 nan 8.210 nan 0.000 0.405 642 I N 0.049 120.632 120.570 0.021 0.000 2.163 642 I HA -0.312 3.858 4.170 0.000 0.000 0.243 642 I C 2.658 178.777 176.117 0.002 0.000 1.085 642 I CA 1.491 62.798 61.300 0.013 0.000 1.347 642 I CB -0.405 37.605 38.000 0.016 0.000 1.044 642 I HN 0.187 nan 8.210 nan 0.000 0.408 643 S N 0.714 116.413 115.700 -0.001 0.000 2.368 643 S HA -0.087 4.383 4.470 0.000 0.000 0.225 643 S C 1.978 176.561 174.600 -0.029 0.000 1.030 643 S CA 1.228 59.416 58.200 -0.020 0.000 0.999 643 S CB -0.236 62.946 63.200 -0.031 0.000 0.844 643 S HN 0.322 nan 8.310 nan 0.000 0.459 644 I N 1.262 121.818 120.570 -0.023 0.000 2.439 644 I HA -0.105 4.065 4.170 0.000 0.000 0.251 644 I C 2.379 178.485 176.117 -0.017 0.000 1.139 644 I CA 1.012 62.296 61.300 -0.027 0.000 1.438 644 I CB -0.213 37.773 38.000 -0.024 0.000 1.085 644 I HN 0.294 nan 8.210 nan 0.000 0.427 645 E N 0.574 120.768 120.200 -0.009 0.000 2.158 645 E HA -0.134 4.216 4.350 0.000 0.000 0.191 645 E C 1.686 178.281 176.600 -0.007 0.000 0.982 645 E CA 0.626 57.022 56.400 -0.006 0.000 0.823 645 E CB -0.026 29.674 29.700 0.000 0.000 0.766 645 E HN 0.459 nan 8.360 nan 0.000 0.468 646 N N 0.957 119.651 118.700 -0.010 0.000 2.244 646 N HA -0.088 4.652 4.740 0.000 0.000 0.183 646 N C 1.679 177.180 175.510 -0.015 0.000 1.016 646 N CA 1.054 54.097 53.050 -0.011 0.000 0.866 646 N CB -0.154 38.325 38.487 -0.012 0.000 0.980 646 N HN 0.097 nan 8.380 nan 0.000 0.430 647 A N 1.374 124.182 122.820 -0.021 0.000 1.969 647 A HA -0.072 4.248 4.320 0.000 0.000 0.218 647 A C 2.285 179.860 177.584 -0.016 0.000 1.169 647 A CA 0.873 52.896 52.037 -0.023 0.000 0.635 647 A CB -0.257 18.722 19.000 -0.034 0.000 0.810 647 A HN 0.167 nan 8.150 nan 0.000 0.445 648 R N -0.148 120.344 120.500 -0.013 0.000 2.070 648 R HA -0.111 4.229 4.340 0.000 0.000 0.233 648 R C 2.193 178.490 176.300 -0.006 0.000 1.137 648 R CA 1.747 57.842 56.100 -0.008 0.000 0.945 648 R CB -0.341 29.955 30.300 -0.007 0.000 0.845 648 R HN 0.506 nan 8.270 nan 0.000 0.430 649 K N 0.783 121.179 120.400 -0.006 0.000 2.074 649 K HA -0.196 4.124 4.320 0.000 0.000 0.209 649 K C 2.027 178.625 176.600 -0.004 0.000 1.048 649 K CA 1.629 57.914 56.287 -0.004 0.000 0.926 649 K CB -0.103 32.395 32.500 -0.003 0.000 0.713 649 K HN 0.149 nan 8.250 nan 0.000 0.444 650 K N 0.653 121.050 120.400 -0.005 0.000 2.152 650 K HA -0.112 4.208 4.320 0.000 0.000 0.206 650 K C 0.224 176.822 176.600 -0.003 0.000 1.048 650 K CA 0.704 56.988 56.287 -0.005 0.000 0.933 650 K CB 0.021 32.517 32.500 -0.007 0.000 0.721 650 K HN 0.125 nan 8.250 nan 0.000 0.447 651 Q N 1.152 120.951 119.800 -0.003 0.000 2.452 651 Q HA -0.157 4.183 4.340 0.000 0.000 0.318 651 Q C -0.803 175.197 176.000 -0.000 0.000 1.386 651 Q CA 1.312 57.114 55.803 -0.001 0.000 0.872 651 Q CB -1.572 27.166 28.738 -0.000 0.000 1.151 651 Q HN 0.621 nan 8.270 nan 0.000 0.417 652 D N -1.987 118.412 120.400 -0.001 0.000 2.643 652 D HA 0.375 5.016 4.640 0.000 0.000 0.244 652 D C 1.232 177.533 176.300 0.002 0.000 1.257 652 D CA 0.264 54.265 54.000 0.000 0.000 0.831 652 D CB 0.276 41.075 40.800 -0.001 0.000 1.043 652 D HN 0.403 nan 8.370 nan 0.000 0.488 653 G N -0.567 108.235 108.800 0.004 0.000 2.232 653 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 653 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 653 G C 0.180 175.085 174.900 0.007 0.000 0.996 653 G CA -0.049 45.055 45.100 0.007 0.000 0.626 653 G HN 0.360 nan 8.290 nan 0.000 0.509 654 V N 2.938 122.853 119.914 0.003 0.000 2.403 654 V HA 0.449 4.569 4.120 0.000 0.000 0.265 654 V C 1.190 177.284 176.094 -0.001 0.000 1.034 654 V CA 0.353 62.653 62.300 0.000 0.000 1.036 654 V CB 0.504 32.322 31.823 -0.008 0.000 1.032 654 V HN 1.009 nan 8.190 nan 0.000 0.478 655 V N 2.662 122.578 119.914 0.003 0.000 3.229 655 V HA 0.585 4.705 4.120 0.000 0.000 0.310 655 V C 1.339 177.433 176.094 -0.001 0.000 1.206 655 V CA 0.103 62.404 62.300 0.002 0.000 1.051 655 V CB 1.358 33.185 31.823 0.007 0.000 1.183 655 V HN 0.668 nan 8.190 nan 0.000 0.466 656 S N 0.008 115.707 115.700 -0.001 0.000 2.400 656 S HA -0.191 4.279 4.470 0.000 0.000 0.232 656 S C 1.447 176.047 174.600 -0.000 0.000 1.025 656 S CA 1.844 60.042 58.200 -0.003 0.000 0.993 656 S CB -1.258 61.941 63.200 -0.002 0.000 0.808 656 S HN 1.448 nan 8.310 nan 0.000 0.478 657 T N -0.950 113.607 114.554 0.005 0.000 3.188 657 T HA 0.323 4.673 4.350 0.000 0.000 0.250 657 T C 0.413 175.120 174.700 0.012 0.000 1.077 657 T CA -0.326 61.779 62.100 0.008 0.000 0.967 657 T CB -0.242 68.633 68.868 0.012 0.000 1.006 657 T HN 0.184 nan 8.240 nan 0.000 0.552 658 S N 2.136 117.841 115.700 0.009 0.000 2.548 658 S HA 0.380 4.850 4.470 0.000 0.000 0.277 658 S C 0.404 175.013 174.600 0.016 0.000 1.315 658 S CA -0.680 57.529 58.200 0.014 0.000 1.050 658 S CB 0.160 63.365 63.200 0.009 0.000 0.918 658 S HN 0.330 nan 8.310 nan 0.000 0.497 659 I N 3.843 124.433 120.570 0.032 0.000 2.496 659 I HA 0.207 4.377 4.170 0.000 0.000 0.285 659 I C 0.282 176.439 176.117 0.066 0.000 1.080 659 I CA 0.025 61.353 61.300 0.046 0.000 1.404 659 I CB 0.330 38.360 38.000 0.051 0.000 1.403 659 I HN 0.531 nan 8.210 nan 0.000 0.539 660 I N 8.092 128.673 120.570 0.018 0.000 2.331 660 I HA 0.222 4.392 4.170 0.000 0.000 0.292 660 I C -0.617 175.463 176.117 -0.062 0.000 0.998 660 I CA -0.650 60.594 61.300 -0.093 0.000 1.267 660 I CB 0.938 38.834 38.000 -0.173 0.000 1.386 660 I HN 0.467 nan 8.210 nan 0.000 0.476 661 Y N 3.785 123.909 120.300 -0.294 0.000 2.462 661 Y HA 0.544 5.094 4.550 -0.000 0.000 0.346 661 Y C -0.758 174.919 175.900 -0.372 0.000 0.976 661 Y CA -1.149 56.823 58.100 -0.213 0.000 1.044 661 Y CB 0.936 39.350 38.460 -0.075 0.000 1.230 661 Y HN 0.374 nan 8.280 nan 0.000 0.455 662 F N 0.660 120.644 119.950 0.057 0.000 2.678 662 F HA 0.152 4.679 4.527 0.000 0.000 0.305 662 F C 1.148 176.982 175.800 0.057 0.000 1.090 662 F CA -0.131 57.860 58.000 -0.015 0.000 1.272 662 F CB 0.452 39.450 39.000 -0.003 0.000 1.060 662 F HN 0.653 nan 8.300 nan 0.000 0.576 663 T N -2.563 112.181 114.554 0.317 0.000 2.754 663 T HA 0.081 4.431 4.350 0.000 0.000 0.286 663 T C 1.321 176.149 174.700 0.213 0.000 0.997 663 T CA -0.525 61.725 62.100 0.250 0.000 0.982 663 T CB 1.071 70.081 68.868 0.236 0.000 1.027 663 T HN -0.011 nan 8.240 nan 0.000 0.529 664 E N 0.441 120.691 120.200 0.082 0.000 2.106 664 E HA -0.037 4.313 4.350 0.000 0.000 0.192 664 E C 0.239 176.723 176.600 -0.194 0.000 0.984 664 E CA 1.266 57.600 56.400 -0.109 0.000 0.806 664 E CB -0.110 29.429 29.700 -0.269 0.000 0.750 664 E HN 0.741 nan 8.360 nan 0.000 0.458 665 H N -1.350 117.797 119.070 0.129 0.000 2.616 665 H HA 0.259 4.815 4.556 -0.000 0.000 0.353 665 H C -0.336 174.853 175.328 -0.232 0.000 1.170 665 H CA -0.538 55.523 56.048 0.022 0.000 1.212 665 H CB 1.600 31.348 29.762 -0.024 0.000 1.653 665 H HN -0.165 nan 8.280 nan 0.000 0.537 666 S N 2.500 117.968 115.700 -0.387 0.000 2.564 666 S HA 0.167 4.637 4.470 0.000 0.000 0.278 666 S C -2.184 172.135 174.600 -0.469 0.000 1.333 666 S CA -1.265 56.330 58.200 -1.009 0.000 1.048 666 S CB 0.102 62.899 63.200 -0.672 0.000 0.900 666 S HN 0.466 nan 8.310 nan 0.000 0.505 667 P HA 0.265 nan 4.420 nan 0.000 0.271 667 P C -2.711 174.506 177.300 -0.138 0.000 1.218 667 P CA -1.543 61.445 63.100 -0.186 0.000 0.780 667 P CB -0.458 31.171 31.700 -0.119 0.000 0.901 668 P HA 0.173 nan 4.420 nan 0.000 0.265 668 P C -0.896 176.375 177.300 -0.048 0.000 1.222 668 P CA 0.216 63.277 63.100 -0.065 0.000 0.767 668 P CB 0.318 31.989 31.700 -0.048 0.000 0.801 669 L N 6.495 127.690 121.223 -0.045 0.000 2.381 669 L HA 0.549 4.889 4.340 0.000 0.000 0.268 669 L C -1.915 174.945 176.870 -0.016 0.000 0.997 669 L CA -2.034 52.790 54.840 -0.026 0.000 0.818 669 L CB 0.901 42.944 42.059 -0.027 0.000 1.310 669 L HN 0.267 nan 8.230 nan 0.000 0.416 670 P HA 0.206 nan 4.420 nan 0.000 0.271 670 P C -2.578 174.735 177.300 0.022 0.000 1.238 670 P CA -0.719 62.390 63.100 0.015 0.000 0.794 670 P CB -0.404 31.315 31.700 0.032 0.000 0.959 671 P HA 0.006 nan 4.420 nan 0.000 0.272 671 P C -0.443 176.935 177.300 0.129 0.000 1.223 671 P CA 0.090 63.191 63.100 0.002 0.000 0.784 671 P CB 0.198 31.900 31.700 0.005 0.000 0.923 672 Y N -2.790 117.506 120.300 -0.007 0.000 4.929 672 Y HA -0.258 4.291 4.550 -0.000 0.000 0.253 672 Y C 1.011 176.907 175.900 -0.005 0.000 0.946 672 Y CA 1.271 59.368 58.100 -0.006 0.000 1.905 672 Y CB -2.690 35.767 38.460 -0.005 0.000 1.400 672 Y HN 0.462 nan 8.280 nan 0.000 0.531 673 T N 0.622 115.234 114.554 0.097 0.000 2.884 673 T HA 0.477 4.827 4.350 0.000 0.000 0.298 673 T C -1.538 173.183 174.700 0.035 0.000 0.998 673 T CA -1.329 60.806 62.100 0.058 0.000 1.124 673 T CB 1.661 70.549 68.868 0.032 0.000 0.931 673 T HN 0.073 nan 8.240 nan 0.000 0.531 674 P HA 0.259 nan 4.420 nan 0.000 0.271 674 P C -2.472 174.838 177.300 0.017 0.000 1.233 674 P CA -1.392 61.723 63.100 0.025 0.000 0.789 674 P CB -0.668 31.047 31.700 0.025 0.000 0.951 675 P HA -0.003 nan 4.420 nan 0.000 0.267 675 P C 0.186 177.507 177.300 0.036 0.000 1.201 675 P CA 0.349 63.461 63.100 0.020 0.000 0.775 675 P CB -0.016 31.694 31.700 0.017 0.000 0.854 676 T N -0.654 113.940 114.554 0.066 0.000 2.881 676 T HA 0.516 4.866 4.350 0.000 0.000 0.278 676 T C -0.020 174.756 174.700 0.127 0.000 0.982 676 T CA -0.949 61.227 62.100 0.126 0.000 0.989 676 T CB 0.887 69.875 68.868 0.199 0.000 1.058 676 T HN 0.336 nan 8.240 nan 0.000 0.529 677 L N 1.073 122.343 121.223 0.078 0.000 2.342 677 L HA 0.480 4.820 4.340 0.000 0.000 0.276 677 L C -0.201 176.425 176.870 -0.407 0.000 0.997 677 L CA -0.833 53.947 54.840 -0.100 0.000 0.838 677 L CB 1.497 43.486 42.059 -0.118 0.000 1.224 677 L HN 0.815 nan 8.230 nan 0.000 0.416 678 K N 5.234 125.303 120.400 -0.550 0.000 2.276 678 K HA 0.325 4.645 4.320 0.000 0.000 0.285 678 K C 0.087 176.332 176.600 -0.591 0.000 1.062 678 K CA -0.332 55.368 56.287 -0.979 0.000 0.918 678 K CB 0.734 32.820 32.500 -0.690 0.000 1.055 678 K HN 0.728 nan 8.250 nan 0.000 0.477 679 L N 4.586 125.387 121.223 -0.703 0.000 2.959 679 L HA 0.194 4.534 4.340 0.000 0.000 0.259 679 L C 1.814 178.559 176.870 -0.208 0.000 1.185 679 L CA -0.233 54.331 54.840 -0.461 0.000 0.998 679 L CB 0.006 41.709 42.059 -0.593 0.000 1.337 679 L HN 0.711 nan 8.230 nan 0.000 0.555 680 R N 1.920 122.299 120.500 -0.202 0.000 2.139 680 R HA -0.192 4.148 4.340 0.000 0.000 0.243 680 R C 1.926 178.259 176.300 0.054 0.000 1.145 680 R CA 2.067 58.188 56.100 0.036 0.000 0.976 680 R CB 0.014 30.304 30.300 -0.016 0.000 0.866 680 R HN 0.516 nan 8.270 nan 0.000 0.449 681 N N 1.114 119.809 118.700 -0.008 0.000 2.571 681 N HA -0.134 4.606 4.740 0.000 0.000 0.189 681 N C 1.362 176.893 175.510 0.035 0.000 1.154 681 N CA 1.158 54.213 53.050 0.008 0.000 0.907 681 N CB -0.332 38.145 38.487 -0.018 0.000 0.977 681 N HN 0.646 nan 8.380 nan 0.000 0.449 682 I N -3.795 116.815 120.570 0.067 0.000 4.081 682 I HA 0.375 4.545 4.170 0.000 0.000 0.333 682 I C -0.259 175.930 176.117 0.120 0.000 1.413 682 I CA -0.710 60.642 61.300 0.086 0.000 1.110 682 I CB 0.152 38.201 38.000 0.081 0.000 1.082 682 I HN -0.143 nan 8.210 nan 0.000 0.402 683 L N 2.502 123.811 121.223 0.142 0.000 2.265 683 L HA 0.431 4.771 4.340 0.000 0.000 0.288 683 L C -0.232 176.684 176.870 0.076 0.000 1.058 683 L CA 0.044 54.945 54.840 0.102 0.000 0.809 683 L CB 0.742 42.879 42.059 0.130 0.000 1.179 683 L HN 0.101 nan 8.230 nan 0.000 0.429 684 D N 4.554 125.004 120.400 0.083 0.000 2.342 684 D HA 0.050 4.690 4.640 0.000 0.000 0.260 684 D C 0.568 176.910 176.300 0.070 0.000 1.278 684 D CA 0.321 54.375 54.000 0.090 0.000 0.910 684 D CB 0.502 41.384 40.800 0.137 0.000 1.079 684 D HN 0.611 nan 8.370 nan 0.000 0.496 685 L N 2.400 123.653 121.223 0.050 0.000 2.629 685 L HA 0.136 4.476 4.340 0.000 0.000 0.230 685 L C 0.556 177.441 176.870 0.026 0.000 1.151 685 L CA 0.149 55.010 54.840 0.036 0.000 0.924 685 L CB 0.166 42.246 42.059 0.035 0.000 1.137 685 L HN 0.231 nan 8.230 nan 0.000 0.457 686 S N -0.056 115.662 115.700 0.030 0.000 2.399 686 S HA 0.275 4.745 4.470 0.000 0.000 0.198 686 S C -2.367 172.247 174.600 0.023 0.000 1.294 686 S CA -0.792 57.419 58.200 0.019 0.000 1.237 686 S CB 0.339 63.552 63.200 0.022 0.000 1.286 686 S HN 0.023 nan 8.310 nan 0.000 0.404 687 P HA 0.242 nan 4.420 nan 0.000 0.272 687 P C -0.331 176.967 177.300 -0.003 0.000 1.223 687 P CA -0.380 62.720 63.100 -0.000 0.000 0.784 687 P CB 0.518 32.218 31.700 -0.001 0.000 0.923 688 F N 1.369 121.231 119.950 -0.145 0.000 2.418 688 F HA 0.322 4.849 4.527 -0.000 0.000 0.341 688 F C 0.454 176.181 175.800 -0.122 0.000 1.120 688 F CA 1.041 58.956 58.000 -0.142 0.000 1.232 688 F CB 0.887 39.766 39.000 -0.203 0.000 1.175 688 F HN 0.190 nan 8.300 nan 0.000 0.569 689 T N 3.965 118.154 114.554 -0.609 0.000 2.909 689 T HA 0.653 5.003 4.350 0.000 0.000 0.299 689 T C -1.495 173.001 174.700 -0.340 0.000 1.073 689 T CA -0.570 61.332 62.100 -0.330 0.000 0.999 689 T CB 1.842 70.548 68.868 -0.270 0.000 1.098 689 T HN 0.403 nan 8.240 nan 0.000 0.477 690 V N 2.489 122.348 119.914 -0.092 0.000 2.888 690 V HA 0.570 4.690 4.120 0.000 0.000 0.309 690 V C 0.250 176.341 176.094 -0.004 0.000 1.114 690 V CA -0.936 61.356 62.300 -0.013 0.000 0.940 690 V CB 2.630 34.522 31.823 0.115 0.000 1.021 690 V HN 1.137 nan 8.190 nan 0.000 0.426 691 T N -0.264 114.290 114.554 -0.000 0.000 2.860 691 T HA 0.134 4.484 4.350 0.000 0.000 0.299 691 T C 0.954 175.677 174.700 0.039 0.000 1.045 691 T CA 0.166 62.278 62.100 0.019 0.000 1.071 691 T CB 0.687 69.565 68.868 0.017 0.000 0.985 691 T HN 0.835 nan 8.240 nan 0.000 0.537 692 D N 1.038 121.473 120.400 0.060 0.000 2.309 692 D HA -0.119 4.521 4.640 0.000 0.000 0.212 692 D C 1.515 177.834 176.300 0.031 0.000 0.968 692 D CA 0.835 54.861 54.000 0.043 0.000 0.882 692 D CB -0.371 40.454 40.800 0.042 0.000 0.918 692 D HN 0.585 nan 8.370 nan 0.000 0.503 693 L N -0.049 121.200 121.223 0.043 0.000 2.585 693 L HA 0.125 4.465 4.340 0.000 0.000 0.226 693 L C 0.437 177.322 176.870 0.025 0.000 1.113 693 L CA 0.017 54.876 54.840 0.032 0.000 0.876 693 L CB -0.052 42.032 42.059 0.043 0.000 1.072 693 L HN -0.169 nan 8.230 nan 0.000 0.468 694 T N 2.384 116.955 114.554 0.028 0.000 2.867 694 T HA 0.091 4.441 4.350 0.000 0.000 0.297 694 T C -2.289 172.425 174.700 0.023 0.000 0.989 694 T CA -0.823 61.296 62.100 0.032 0.000 1.159 694 T CB 0.390 69.286 68.868 0.047 0.000 0.928 694 T HN -0.093 nan 8.240 nan 0.000 0.538 695 P HA 0.087 nan 4.420 nan 0.000 0.265 695 P C 1.049 178.356 177.300 0.011 0.000 1.193 695 P CA -0.294 62.816 63.100 0.016 0.000 0.765 695 P CB 0.410 32.124 31.700 0.023 0.000 0.823 696 M N 2.151 121.739 119.600 -0.019 0.000 2.267 696 M HA -0.138 4.342 4.480 0.000 0.000 0.263 696 M C 1.441 177.745 176.300 0.007 0.000 1.063 696 M CA 1.739 56.999 55.300 -0.066 0.000 1.090 696 M CB -1.048 31.412 32.600 -0.234 0.000 1.392 696 M HN 0.366 nan 8.290 nan 0.000 0.422 697 E N -0.090 120.137 120.200 0.044 0.000 2.077 697 E HA -0.135 4.215 4.350 0.000 0.000 0.193 697 E C 2.095 178.727 176.600 0.052 0.000 0.989 697 E CA 1.287 57.722 56.400 0.059 0.000 0.800 697 E CB -0.707 29.021 29.700 0.047 0.000 0.746 697 E HN 0.526 nan 8.360 nan 0.000 0.452 698 I N 0.752 121.352 120.570 0.050 0.000 2.617 698 I HA -0.140 4.030 4.170 0.000 0.000 0.256 698 I C 2.258 178.426 176.117 0.085 0.000 1.167 698 I CA 0.304 61.639 61.300 0.059 0.000 1.469 698 I CB 0.007 38.040 38.000 0.056 0.000 1.098 698 I HN -0.083 nan 8.210 nan 0.000 0.436 699 V N 0.395 120.365 119.914 0.093 0.000 2.307 699 V HA -0.207 3.913 4.120 0.000 0.000 0.245 699 V C 2.447 178.664 176.094 0.206 0.000 1.045 699 V CA 1.374 63.770 62.300 0.160 0.000 1.024 699 V CB -0.248 31.644 31.823 0.114 0.000 0.651 699 V HN 0.201 nan 8.190 nan 0.000 0.449 700 V N 0.435 120.410 119.914 0.101 0.000 2.332 700 V HA -0.312 3.808 4.120 0.000 0.000 0.248 700 V C 2.318 178.479 176.094 0.112 0.000 1.055 700 V CA 2.508 64.859 62.300 0.084 0.000 1.038 700 V CB -0.652 31.214 31.823 0.072 0.000 0.651 700 V HN 0.633 nan 8.190 nan 0.000 0.450 701 D N -0.142 120.306 120.400 0.079 0.000 2.117 701 D HA -0.148 4.492 4.640 0.000 0.000 0.197 701 D C 1.972 178.287 176.300 0.024 0.000 0.987 701 D CA 1.368 55.395 54.000 0.045 0.000 0.829 701 D CB -0.158 40.662 40.800 0.033 0.000 0.961 701 D HN 0.444 nan 8.370 nan 0.000 0.460 702 I N -0.505 120.079 120.570 0.023 0.000 2.226 702 I HA -0.255 3.915 4.170 0.000 0.000 0.245 702 I C 1.877 177.882 176.117 -0.185 0.000 1.100 702 I CA 0.672 61.898 61.300 -0.123 0.000 1.374 702 I CB -0.310 37.583 38.000 -0.178 0.000 1.057 702 I HN 0.017 nan 8.210 nan 0.000 0.413 703 F N 1.064 120.919 119.950 -0.159 0.000 2.126 703 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 703 F C 2.726 178.458 175.800 -0.114 0.000 1.096 703 F CA 1.599 59.516 58.000 -0.140 0.000 1.255 703 F CB -0.396 38.554 39.000 -0.084 0.000 0.997 703 F HN -0.119 nan 8.300 nan 0.000 0.479 704 R N 0.014 120.571 120.500 0.096 0.000 2.066 704 R HA -0.110 4.230 4.340 0.000 0.000 0.232 704 R C 2.090 178.372 176.300 -0.030 0.000 1.131 704 R CA 1.392 57.508 56.100 0.027 0.000 0.955 704 R CB -0.251 30.059 30.300 0.016 0.000 0.851 704 R HN 0.182 nan 8.270 nan 0.000 0.432 705 K N 0.074 120.440 120.400 -0.058 0.000 2.217 705 K HA 0.004 4.324 4.320 0.000 0.000 0.202 705 K C 1.538 178.069 176.600 -0.115 0.000 1.051 705 K CA 0.855 57.095 56.287 -0.078 0.000 0.952 705 K CB 0.271 32.727 32.500 -0.073 0.000 0.736 705 K HN 0.165 nan 8.250 nan 0.000 0.453 706 L N -1.110 120.006 121.223 -0.179 0.000 2.664 706 L HA 0.254 4.594 4.340 0.000 0.000 0.233 706 L C 0.818 177.572 176.870 -0.194 0.000 1.113 706 L CA 0.009 54.716 54.840 -0.222 0.000 0.896 706 L CB 0.496 42.325 42.059 -0.384 0.000 1.163 706 L HN 0.257 nan 8.230 nan 0.000 0.497 707 G N 1.862 110.571 108.800 -0.152 0.000 2.273 707 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 707 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 707 G C 0.211 175.023 174.900 -0.146 0.000 1.047 707 G CA -0.116 44.923 45.100 -0.100 0.000 0.869 707 G HN 0.230 nan 8.290 nan 0.000 0.502 708 L N -1.110 119.933 121.223 -0.301 0.000 2.525 708 L HA 0.175 4.515 4.340 0.000 0.000 0.278 708 L C 2.079 178.840 176.870 -0.180 0.000 1.218 708 L CA -0.001 54.576 54.840 -0.439 0.000 0.878 708 L CB 0.348 41.758 42.059 -1.081 0.000 1.127 708 L HN 0.269 nan 8.230 nan 0.000 0.492 709 R N 1.113 121.537 120.500 -0.127 0.000 2.100 709 R HA 0.009 4.349 4.340 0.000 0.000 0.220 709 R C 0.214 176.540 176.300 0.044 0.000 1.091 709 R CA 0.669 56.766 56.100 -0.005 0.000 0.986 709 R CB 0.227 30.515 30.300 -0.020 0.000 0.888 709 R HN 0.681 nan 8.270 nan 0.000 0.444 710 Q N -0.699 119.034 119.800 -0.112 0.000 2.590 710 Q HA 0.298 4.638 4.340 0.000 0.000 0.295 710 Q C -1.550 174.335 176.000 -0.191 0.000 0.973 710 Q CA -0.879 54.884 55.803 -0.066 0.000 0.768 710 Q CB 1.745 30.317 28.738 -0.276 0.000 1.479 710 Q HN 0.070 nan 8.270 nan 0.000 0.419 711 C N 1.536 120.843 119.300 0.012 0.000 2.609 711 C HA 0.749 5.209 4.460 0.000 0.000 0.313 711 C C -0.966 174.034 174.990 0.017 0.000 1.175 711 C CA -0.489 58.541 59.018 0.020 0.000 1.434 711 C CB 0.586 28.447 27.740 0.202 0.000 2.005 711 C HN 0.785 nan 8.230 nan 0.000 0.471 712 L N 5.124 126.338 121.223 -0.014 0.000 2.343 712 L HA 0.748 5.088 4.340 0.000 0.000 0.275 712 L C -0.360 176.516 176.870 0.011 0.000 1.056 712 L CA -0.603 54.231 54.840 -0.010 0.000 0.804 712 L CB 1.602 43.649 42.059 -0.020 0.000 1.203 712 L HN 0.398 nan 8.230 nan 0.000 0.440 713 V N 0.662 120.585 119.914 0.016 0.000 2.448 713 V HA 0.585 4.705 4.120 0.000 0.000 0.295 713 V C 0.135 176.241 176.094 0.021 0.000 1.025 713 V CA -0.475 61.837 62.300 0.021 0.000 0.859 713 V CB 1.744 33.582 31.823 0.025 0.000 0.988 713 V HN 0.937 nan 8.190 nan 0.000 0.431 714 T N 0.716 115.283 114.554 0.022 0.000 2.930 714 T HA 0.726 5.076 4.350 0.000 0.000 0.290 714 T C -1.006 173.748 174.700 0.091 0.000 1.052 714 T CA -0.737 61.383 62.100 0.034 0.000 1.017 714 T CB 2.051 70.914 68.868 -0.008 0.000 1.137 714 T HN 0.788 nan 8.240 nan 0.000 0.511 715 H N 0.647 119.707 119.070 -0.015 0.000 2.924 715 H HA 0.430 4.986 4.556 0.000 0.000 0.333 715 H C -0.221 175.099 175.328 -0.013 0.000 0.979 715 H CA -0.282 55.758 56.048 -0.013 0.000 1.326 715 H CB 0.267 30.025 29.762 -0.008 0.000 1.600 715 H HN 0.724 nan 8.280 nan 0.000 0.520 716 N N 3.950 122.376 118.700 -0.457 0.000 2.716 716 N HA -0.185 4.555 4.740 0.000 0.000 0.250 716 N C 1.017 176.432 175.510 -0.159 0.000 1.033 716 N CA 1.791 54.634 53.050 -0.346 0.000 0.727 716 N CB -1.336 36.871 38.487 -0.467 0.000 0.950 716 N HN 1.199 nan 8.380 nan 0.000 0.541 717 G N -1.392 107.346 108.800 -0.103 0.000 2.159 717 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 717 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 717 G C -0.024 174.858 174.900 -0.030 0.000 0.977 717 G CA 0.433 45.497 45.100 -0.060 0.000 0.652 717 G HN 0.549 nan 8.290 nan 0.000 0.531 718 R N -0.393 120.100 120.500 -0.011 0.000 2.437 718 R HA 0.545 4.885 4.340 0.000 0.000 0.310 718 R C -0.146 176.177 176.300 0.038 0.000 0.955 718 R CA -1.048 55.065 56.100 0.022 0.000 0.851 718 R CB 1.943 32.269 30.300 0.044 0.000 1.161 718 R HN 0.212 nan 8.270 nan 0.000 0.446 719 L N 3.689 124.929 121.223 0.028 0.000 2.499 719 L HA 0.010 4.350 4.340 0.000 0.000 0.273 719 L C 0.207 177.098 176.870 0.036 0.000 1.195 719 L CA 0.879 55.736 54.840 0.029 0.000 0.882 719 L CB 0.277 42.352 42.059 0.027 0.000 1.133 719 L HN 0.755 nan 8.230 nan 0.000 0.483 720 L N 3.755 124.998 121.223 0.033 0.000 2.586 720 L HA 0.498 4.838 4.340 0.000 0.000 0.204 720 L C 0.910 177.787 176.870 0.013 0.000 1.053 720 L CA 0.459 55.315 54.840 0.026 0.000 0.856 720 L CB 0.435 42.512 42.059 0.030 0.000 1.192 720 L HN 0.802 nan 8.230 nan 0.000 0.484 721 G N -0.609 108.197 108.800 0.011 0.000 2.721 721 G HA2 0.528 4.488 3.960 0.000 0.000 0.296 721 G HA3 0.528 4.488 3.960 0.000 0.000 0.296 721 G C -2.075 172.826 174.900 0.001 0.000 1.383 721 G CA -0.312 44.788 45.100 -0.000 0.000 0.788 721 G HN -0.090 nan 8.290 nan 0.000 0.500 722 I N -0.421 120.142 120.570 -0.012 0.000 2.686 722 I HA 0.667 4.837 4.170 0.000 0.000 0.295 722 I C -1.315 174.799 176.117 -0.005 0.000 1.114 722 I CA -1.334 59.961 61.300 -0.010 0.000 1.038 722 I CB 2.069 40.054 38.000 -0.024 0.000 1.238 722 I HN 0.382 nan 8.210 nan 0.000 0.420 723 I N 5.701 126.291 120.570 0.034 0.000 2.465 723 I HA 0.401 4.571 4.170 0.000 0.000 0.291 723 I C -0.132 176.045 176.117 0.100 0.000 1.014 723 I CA -0.492 60.828 61.300 0.032 0.000 1.093 723 I CB 2.290 40.313 38.000 0.039 0.000 1.267 723 I HN 0.562 nan 8.210 nan 0.000 0.431 724 T N 0.771 115.333 114.554 0.013 0.000 2.950 724 T HA 0.322 4.672 4.350 0.000 0.000 0.288 724 T C 0.841 175.521 174.700 -0.033 0.000 1.035 724 T CA -0.825 61.315 62.100 0.067 0.000 1.028 724 T CB 2.318 71.206 68.868 0.034 0.000 1.109 724 T HN 0.682 nan 8.240 nan 0.000 0.514 725 K N 0.506 120.981 120.400 0.124 0.000 2.113 725 K HA -0.208 4.112 4.320 0.000 0.000 0.208 725 K C 2.120 178.670 176.600 -0.083 0.000 1.047 725 K CA 1.722 58.026 56.287 0.028 0.000 0.928 725 K CB -0.193 32.395 32.500 0.147 0.000 0.716 725 K HN 0.696 nan 8.250 nan 0.000 0.446 726 K N 0.302 120.684 120.400 -0.031 0.000 2.097 726 K HA -0.137 4.183 4.320 0.000 0.000 0.205 726 K C 1.424 177.992 176.600 -0.054 0.000 1.050 726 K CA 1.784 58.055 56.287 -0.028 0.000 0.938 726 K CB 0.080 32.581 32.500 0.003 0.000 0.718 726 K HN 0.170 nan 8.250 nan 0.000 0.442 727 D N 0.207 120.558 120.400 -0.081 0.000 2.144 727 D HA -0.133 4.507 4.640 0.000 0.000 0.199 727 D C 1.892 178.120 176.300 -0.120 0.000 0.984 727 D CA 1.057 55.005 54.000 -0.087 0.000 0.834 727 D CB -0.021 40.722 40.800 -0.095 0.000 0.955 727 D HN 0.066 nan 8.370 nan 0.000 0.465 728 V N 1.080 120.839 119.914 -0.257 0.000 2.379 728 V HA -0.171 3.949 4.120 0.000 0.000 0.245 728 V C 2.677 178.722 176.094 -0.081 0.000 1.044 728 V CA 0.946 63.086 62.300 -0.265 0.000 1.036 728 V CB -0.447 31.001 31.823 -0.624 0.000 0.664 728 V HN 0.161 nan 8.190 nan 0.000 0.453 729 L N -0.428 120.746 121.223 -0.082 0.000 2.046 729 L HA -0.193 4.147 4.340 0.000 0.000 0.208 729 L C 2.634 179.499 176.870 -0.007 0.000 1.077 729 L CA 1.704 56.530 54.840 -0.024 0.000 0.747 729 L CB -0.566 41.483 42.059 -0.017 0.000 0.896 729 L HN 0.287 nan 8.230 nan 0.000 0.432 730 K N -0.962 119.434 120.400 -0.007 0.000 2.057 730 K HA -0.253 4.067 4.320 0.000 0.000 0.207 730 K C 2.123 178.733 176.600 0.018 0.000 1.049 730 K CA 1.685 57.974 56.287 0.002 0.000 0.931 730 K CB -0.303 32.201 32.500 0.007 0.000 0.714 730 K HN 0.300 nan 8.250 nan 0.000 0.440 731 H N 1.036 120.074 119.070 -0.053 0.000 2.353 731 H HA -0.029 4.527 4.556 0.000 0.000 0.300 731 H C 1.751 177.070 175.328 -0.016 0.000 1.090 731 H CA 1.651 57.675 56.048 -0.040 0.000 1.327 731 H CB -0.070 29.656 29.762 -0.060 0.000 1.383 731 H HN 0.090 nan 8.280 nan 0.000 0.508 732 I N 0.216 120.733 120.570 -0.088 0.000 2.252 732 I HA -0.211 3.959 4.170 0.000 0.000 0.245 732 I C 2.730 178.785 176.117 -0.103 0.000 1.102 732 I CA 0.948 62.208 61.300 -0.068 0.000 1.385 732 I CB -0.578 37.472 38.000 0.084 0.000 1.064 732 I HN 0.431 nan 8.210 nan 0.000 0.414 733 A N 0.214 122.983 122.820 -0.086 0.000 1.940 733 A HA -0.299 4.021 4.320 0.000 0.000 0.219 733 A C 2.302 179.800 177.584 -0.144 0.000 1.176 733 A CA 1.900 53.869 52.037 -0.113 0.000 0.631 733 A CB -0.701 18.261 19.000 -0.063 0.000 0.814 733 A HN 0.493 nan 8.150 nan 0.000 0.446 734 Q N -1.125 118.593 119.800 -0.135 0.000 2.124 734 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 734 Q C 2.057 177.971 176.000 -0.143 0.000 0.977 734 Q CA 1.831 57.561 55.803 -0.122 0.000 0.850 734 Q CB -0.170 28.506 28.738 -0.103 0.000 0.901 734 Q HN 0.746 nan 8.270 nan 0.000 0.429 735 M N -0.996 118.484 119.600 -0.200 0.000 2.160 735 M HA -0.034 4.446 4.480 0.000 0.000 0.264 735 M C 2.289 178.455 176.300 -0.224 0.000 1.073 735 M CA 0.991 56.200 55.300 -0.151 0.000 1.142 735 M CB -0.208 32.325 32.600 -0.112 0.000 1.358 735 M HN 0.291 nan 8.290 nan 0.000 0.422 736 A N 1.866 124.366 122.820 -0.533 0.000 1.881 736 A HA -0.223 4.097 4.320 0.000 0.000 0.219 736 A C 0.925 178.330 177.584 -0.298 0.000 1.215 736 A CA 2.348 53.795 52.037 -0.983 0.000 0.648 736 A CB -1.478 16.991 19.000 -0.884 0.000 0.832 736 A HN 0.718 nan 8.150 nan 0.000 0.455 737 N N -0.581 118.008 118.700 -0.186 0.000 3.083 737 N HA 0.483 5.223 4.740 0.000 0.000 0.260 737 N C -0.575 174.899 175.510 -0.060 0.000 1.163 737 N CA -0.274 52.717 53.050 -0.097 0.000 1.060 737 N CB 0.951 39.381 38.487 -0.095 0.000 1.345 737 N HN 0.533 nan 8.380 nan 0.000 0.515 745 F N 0.755 120.735 119.950 0.050 0.000 2.293 745 F HA 0.004 4.531 4.527 0.000 0.000 0.297 745 F C 1.795 177.687 175.800 0.154 0.000 1.089 745 F CA 1.597 59.658 58.000 0.101 0.000 1.377 745 F CB 0.167 39.208 39.000 0.068 0.000 1.051 745 F HN 0.163 nan 8.300 nan 0.000 0.511 746 N N 0.932 119.699 118.700 0.111 0.000 2.149 746 N HA -0.184 4.556 4.740 0.000 0.000 0.188 746 N C 1.589 177.056 175.510 -0.072 0.000 1.019 746 N CA 1.660 54.708 53.050 -0.003 0.000 0.857 746 N CB -0.346 38.161 38.487 0.033 0.000 0.997 746 N HN 0.461 nan 8.380 nan 0.000 0.426 747 E N -0.612 119.575 120.200 -0.021 0.000 2.153 747 E HA -0.173 4.177 4.350 0.000 0.000 0.194 747 E C 1.489 178.067 176.600 -0.036 0.000 0.988 747 E CA 0.600 56.989 56.400 -0.018 0.000 0.811 747 E CB -0.218 29.496 29.700 0.023 0.000 0.746 747 E HN 0.397 nan 8.360 nan 0.000 0.466 748 F N 1.656 121.474 119.950 -0.220 0.000 2.134 748 F HA -0.121 4.406 4.527 0.000 0.000 0.299 748 F C 1.835 177.478 175.800 -0.262 0.000 1.097 748 F CA 1.139 58.976 58.000 -0.272 0.000 1.264 748 F CB -0.161 38.595 39.000 -0.406 0.000 1.001 748 F HN -0.116 nan 8.300 nan 0.000 0.479 749 L N 0.198 121.090 121.223 -0.552 0.000 2.275 749 L HA -0.136 4.205 4.340 0.000 0.000 0.215 749 L C 2.187 178.941 176.870 -0.194 0.000 1.119 749 L CA 0.862 55.419 54.840 -0.472 0.000 0.790 749 L CB -0.828 41.078 42.059 -0.254 0.000 0.919 749 L HN 0.112 nan 8.230 nan 0.000 0.443 750 E N 0.104 120.212 120.200 -0.153 0.000 2.401 750 E HA -0.130 4.220 4.350 0.000 0.000 0.199 750 E C 2.232 178.822 176.600 -0.017 0.000 1.023 750 E CA 0.706 57.082 56.400 -0.039 0.000 0.859 750 E CB 0.041 29.709 29.700 -0.054 0.000 0.780 750 E HN 0.352 nan 8.360 nan 0.000 0.523 751 V N 0.903 120.720 119.914 -0.162 0.000 2.548 751 V HA -0.203 3.917 4.120 0.000 0.000 0.249 751 V C 2.280 178.290 176.094 -0.139 0.000 1.055 751 V CA 1.016 63.218 62.300 -0.162 0.000 1.065 751 V CB -0.347 31.307 31.823 -0.281 0.000 0.681 751 V HN 0.244 nan 8.190 nan 0.000 0.462 752 L N -1.799 119.330 121.223 -0.156 0.000 2.201 752 L HA -0.007 4.333 4.340 0.000 0.000 0.212 752 L C 0.963 177.651 176.870 -0.304 0.000 1.105 752 L CA 1.032 55.734 54.840 -0.229 0.000 0.775 752 L CB -0.312 41.582 42.059 -0.275 0.000 0.913 752 L HN 0.219 nan 8.230 nan 0.000 0.440 753 F N 0.000 119.881 119.950 -0.115 0.000 2.286 753 F HA 0.000 4.527 4.527 0.000 0.000 0.279 753 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 753 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 753 F HN 0.000 nan 8.300 nan 0.000 0.574