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_D 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 QDXXXXLFNE FLEVL 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 0.024 0.000 0.993 578 H CA 0.000 56.059 56.048 0.019 0.000 1.023 578 H CB 0.000 29.773 29.762 0.018 0.000 1.292 579 K N 2.758 123.171 120.400 0.022 0.000 2.383 579 K HA 0.262 4.582 4.320 0.000 0.000 0.286 579 K C -0.149 176.465 176.600 0.023 0.000 1.051 579 K CA 0.019 56.321 56.287 0.025 0.000 0.974 579 K CB 0.244 32.757 32.500 0.022 0.000 0.968 579 K HN 0.682 nan 8.250 nan 0.000 0.475 580 T N 5.371 119.945 114.554 0.032 0.000 2.902 580 T HA 0.129 4.479 4.350 0.000 0.000 0.301 580 T C 0.296 174.990 174.700 -0.010 0.000 1.012 580 T CA -0.022 62.088 62.100 0.017 0.000 1.151 580 T CB 0.240 69.136 68.868 0.047 0.000 0.946 580 T HN 0.428 nan 8.240 nan 0.000 0.542 581 L N 1.471 122.678 121.223 -0.026 0.000 2.286 581 L HA 0.614 4.954 4.340 0.000 0.000 0.265 581 L C 1.732 178.572 176.870 -0.050 0.000 1.012 581 L CA -1.289 53.536 54.840 -0.025 0.000 0.818 581 L CB 0.890 42.944 42.059 -0.007 0.000 1.337 581 L HN 0.672 nan 8.230 nan 0.000 0.438 582 A N 1.148 123.948 122.820 -0.032 0.000 1.940 582 A HA -0.185 4.135 4.320 0.000 0.000 0.219 582 A C 1.988 179.550 177.584 -0.036 0.000 1.176 582 A CA 2.062 54.078 52.037 -0.036 0.000 0.631 582 A CB -0.673 18.331 19.000 0.006 0.000 0.814 582 A HN 0.849 nan 8.150 nan 0.000 0.446 583 M N -1.709 117.877 119.600 -0.022 0.000 2.460 583 M HA -0.037 4.443 4.480 0.000 0.000 0.263 583 M C 0.374 176.654 176.300 -0.033 0.000 1.071 583 M CA 1.766 57.052 55.300 -0.022 0.000 1.096 583 M CB -0.563 32.027 32.600 -0.017 0.000 1.408 583 M HN 0.065 nan 8.290 nan 0.000 0.463 584 D N 0.800 121.173 120.400 -0.044 0.000 2.305 584 D HA 0.053 4.693 4.640 0.000 0.000 0.206 584 D C 2.071 178.333 176.300 -0.063 0.000 0.974 584 D CA 0.824 54.798 54.000 -0.044 0.000 0.871 584 D CB 0.402 41.180 40.800 -0.038 0.000 0.947 584 D HN 0.331 nan 8.370 nan 0.000 0.516 585 V N 1.310 121.164 119.914 -0.100 0.000 3.523 585 V HA 0.102 4.222 4.120 0.000 0.000 0.255 585 V C 1.153 177.196 176.094 -0.084 0.000 1.226 585 V CA 0.034 62.259 62.300 -0.125 0.000 1.092 585 V CB -0.046 31.621 31.823 -0.259 0.000 0.817 585 V HN 0.193 nan 8.190 nan 0.000 0.458 586 M N 0.485 120.047 119.600 -0.063 0.000 2.250 586 M HA 0.293 4.773 4.480 0.000 0.000 0.325 586 M C -0.229 176.050 176.300 -0.034 0.000 1.084 586 M CA 0.707 55.981 55.300 -0.043 0.000 1.161 586 M CB 0.299 32.883 32.600 -0.027 0.000 1.481 586 M HN -0.131 nan 8.290 nan 0.000 0.449 587 K N 2.564 122.943 120.400 -0.034 0.000 2.123 587 K HA 0.627 4.947 4.320 0.000 0.000 0.259 587 K C -2.567 174.013 176.600 -0.033 0.000 0.960 587 K CA -1.782 54.487 56.287 -0.030 0.000 0.872 587 K CB 1.238 33.715 32.500 -0.038 0.000 1.079 587 K HN 0.506 nan 8.250 nan 0.000 0.440 588 P HA 0.231 nan 4.420 nan 0.000 0.277 588 P C -0.366 176.933 177.300 -0.002 0.000 1.240 588 P CA -0.521 62.577 63.100 -0.003 0.000 0.798 588 P CB 0.787 32.493 31.700 0.009 0.000 0.979 589 R N 1.856 122.359 120.500 0.005 0.000 2.649 589 R HA 0.246 4.586 4.340 0.000 0.000 0.270 589 R C 1.901 178.204 176.300 0.004 0.000 1.105 589 R CA -0.554 55.547 56.100 0.002 0.000 1.193 589 R CB -0.250 30.054 30.300 0.006 0.000 1.120 589 R HN 0.496 nan 8.270 nan 0.000 0.561 590 R N 0.826 121.327 120.500 0.001 0.000 2.139 590 R HA -0.216 4.124 4.340 0.000 0.000 0.243 590 R C 1.334 177.638 176.300 0.007 0.000 1.145 590 R CA 2.303 58.404 56.100 0.001 0.000 0.976 590 R CB -0.285 30.013 30.300 -0.003 0.000 0.866 590 R HN 0.684 nan 8.270 nan 0.000 0.449 591 N N -0.105 118.601 118.700 0.011 0.000 2.463 591 N HA -0.038 4.702 4.740 0.000 0.000 0.181 591 N C -0.281 175.242 175.510 0.023 0.000 1.078 591 N CA 0.328 53.388 53.050 0.015 0.000 0.902 591 N CB 0.199 38.695 38.487 0.015 0.000 0.970 591 N HN -0.027 nan 8.380 nan 0.000 0.451 592 D N 1.215 121.631 120.400 0.026 0.000 2.312 592 D HA 0.253 4.893 4.640 0.000 0.000 0.248 592 D C -1.974 174.350 176.300 0.041 0.000 1.086 592 D CA -1.432 52.592 54.000 0.040 0.000 0.948 592 D CB 0.548 41.375 40.800 0.045 0.000 1.162 592 D HN 0.125 nan 8.370 nan 0.000 0.446 593 P HA 0.135 nan 4.420 nan 0.000 0.276 593 P C -0.002 177.332 177.300 0.057 0.000 1.244 593 P CA -0.682 62.452 63.100 0.056 0.000 0.801 593 P CB 0.757 32.501 31.700 0.072 0.000 1.006 594 L N 0.800 122.052 121.223 0.048 0.000 2.503 594 L HA 0.003 4.343 4.340 0.000 0.000 0.287 594 L C 1.390 178.291 176.870 0.051 0.000 1.252 594 L CA 0.210 55.075 54.840 0.041 0.000 0.835 594 L CB -0.964 41.117 42.059 0.037 0.000 1.099 594 L HN 0.399 nan 8.230 nan 0.000 0.516 595 L N 1.289 122.531 121.223 0.031 0.000 2.573 595 L HA -0.089 4.251 4.340 0.000 0.000 0.290 595 L C 0.565 177.479 176.870 0.073 0.000 1.247 595 L CA 0.413 55.265 54.840 0.020 0.000 0.876 595 L CB -0.042 42.027 42.059 0.018 0.000 1.123 595 L HN 0.656 nan 8.230 nan 0.000 0.505 596 T N 3.395 118.018 114.554 0.115 0.000 2.723 596 T HA 0.381 4.731 4.350 0.000 0.000 0.297 596 T C -0.001 174.844 174.700 0.241 0.000 0.925 596 T CA -0.331 61.910 62.100 0.235 0.000 1.030 596 T CB 0.772 69.945 68.868 0.508 0.000 0.905 596 T HN 0.231 nan 8.240 nan 0.000 0.502 597 V N 4.673 124.656 119.914 0.114 0.000 2.914 597 V HA 0.570 4.690 4.120 0.000 0.000 0.314 597 V C -0.276 175.811 176.094 -0.011 0.000 1.084 597 V CA -1.016 61.330 62.300 0.076 0.000 0.963 597 V CB 2.208 34.065 31.823 0.056 0.000 1.025 597 V HN 0.708 nan 8.190 nan 0.000 0.432 598 L N 2.239 123.441 121.223 -0.035 0.000 2.334 598 L HA 0.678 5.018 4.340 0.000 0.000 0.272 598 L C 0.357 177.228 176.870 0.002 0.000 1.020 598 L CA -0.525 54.294 54.840 -0.034 0.000 0.812 598 L CB 2.159 44.198 42.059 -0.034 0.000 1.264 598 L HN 0.799 nan 8.230 nan 0.000 0.439 599 T N -2.657 111.936 114.554 0.066 0.000 2.934 599 T HA 0.205 4.555 4.350 0.000 0.000 0.283 599 T C 0.637 175.451 174.700 0.191 0.000 1.005 599 T CA -0.718 61.434 62.100 0.087 0.000 1.041 599 T CB 1.587 70.501 68.868 0.076 0.000 1.042 599 T HN 0.760 nan 8.240 nan 0.000 0.505 600 Q N 0.438 120.345 119.800 0.179 0.000 2.297 600 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 600 Q C 0.362 176.547 176.000 0.309 0.000 0.962 600 Q CA 1.376 57.366 55.803 0.311 0.000 0.879 600 Q CB 0.011 28.867 28.738 0.197 0.000 0.947 600 Q HN 0.669 nan 8.270 nan 0.000 0.462 601 D N -0.347 120.167 120.400 0.191 0.000 2.399 601 D HA 0.040 4.680 4.640 0.000 0.000 0.269 601 D C 0.865 177.222 176.300 0.095 0.000 1.105 601 D CA 0.937 55.017 54.000 0.133 0.000 0.844 601 D CB 0.881 41.725 40.800 0.073 0.000 1.372 601 D HN 0.302 nan 8.370 nan 0.000 0.517 602 S N -0.918 114.835 115.700 0.088 0.000 2.603 602 S HA 0.261 4.731 4.470 0.000 0.000 0.232 602 S C 0.628 175.259 174.600 0.050 0.000 1.016 602 S CA -0.480 57.754 58.200 0.056 0.000 0.976 602 S CB 0.268 63.492 63.200 0.041 0.000 0.921 602 S HN -0.111 nan 8.310 nan 0.000 0.516 603 M N 3.717 123.357 119.600 0.066 0.000 2.185 603 M HA 0.291 4.771 4.480 0.000 0.000 0.357 603 M C 0.559 176.876 176.300 0.028 0.000 1.260 603 M CA 0.091 55.417 55.300 0.044 0.000 1.124 603 M CB 0.700 33.334 32.600 0.057 0.000 1.600 603 M HN 0.391 nan 8.290 nan 0.000 0.467 604 T N -0.783 113.779 114.554 0.013 0.000 2.824 604 T HA 0.382 4.732 4.350 0.000 0.000 0.277 604 T C 1.297 175.992 174.700 -0.009 0.000 0.975 604 T CA -0.976 61.127 62.100 0.004 0.000 0.966 604 T CB 1.159 70.030 68.868 0.005 0.000 1.054 604 T HN 0.386 nan 8.240 nan 0.000 0.533 605 V N 0.739 120.644 119.914 -0.015 0.000 2.332 605 V HA -0.133 3.987 4.120 0.000 0.000 0.248 605 V C 2.827 178.909 176.094 -0.020 0.000 1.055 605 V CA 2.347 64.633 62.300 -0.024 0.000 1.038 605 V CB -1.059 30.750 31.823 -0.023 0.000 0.651 605 V HN 1.059 nan 8.190 nan 0.000 0.450 606 E N -0.073 120.119 120.200 -0.014 0.000 2.110 606 E HA -0.261 4.089 4.350 0.000 0.000 0.193 606 E C 1.852 178.442 176.600 -0.018 0.000 0.988 606 E CA 1.480 57.873 56.400 -0.013 0.000 0.804 606 E CB -0.057 29.639 29.700 -0.007 0.000 0.745 606 E HN 0.608 nan 8.360 nan 0.000 0.458 607 D N -0.089 120.300 120.400 -0.018 0.000 2.097 607 D HA -0.145 4.495 4.640 0.000 0.000 0.195 607 D C 2.007 178.278 176.300 -0.049 0.000 0.989 607 D CA 1.156 55.141 54.000 -0.025 0.000 0.827 607 D CB -0.124 40.666 40.800 -0.016 0.000 0.966 607 D HN 0.135 nan 8.370 nan 0.000 0.456 608 V N 0.992 120.875 119.914 -0.052 0.000 2.548 608 V HA -0.133 3.987 4.120 0.000 0.000 0.249 608 V C 2.212 178.259 176.094 -0.078 0.000 1.055 608 V CA 1.240 63.488 62.300 -0.087 0.000 1.065 608 V CB -0.383 31.406 31.823 -0.057 0.000 0.681 608 V HN 0.158 nan 8.190 nan 0.000 0.462 609 E N 0.629 120.803 120.200 -0.043 0.000 2.106 609 E HA -0.172 4.178 4.350 0.000 0.000 0.192 609 E C 2.375 178.960 176.600 -0.025 0.000 0.984 609 E CA 1.760 58.144 56.400 -0.026 0.000 0.806 609 E CB -0.194 29.496 29.700 -0.016 0.000 0.750 609 E HN 0.818 nan 8.360 nan 0.000 0.458 610 T N -0.421 114.115 114.554 -0.030 0.000 2.857 610 T HA -0.066 4.284 4.350 0.000 0.000 0.266 610 T C 2.021 176.703 174.700 -0.030 0.000 1.048 610 T CA 0.540 62.626 62.100 -0.023 0.000 1.139 610 T CB -0.318 68.539 68.868 -0.019 0.000 0.874 610 T HN 0.039 nan 8.240 nan 0.000 0.455 611 I N 0.923 121.455 120.570 -0.063 0.000 2.163 611 I HA -0.104 4.066 4.170 0.000 0.000 0.243 611 I C 2.588 178.681 176.117 -0.040 0.000 1.085 611 I CA 1.518 62.763 61.300 -0.093 0.000 1.347 611 I CB -0.362 37.491 38.000 -0.244 0.000 1.044 611 I HN 0.226 nan 8.210 nan 0.000 0.408 612 I N -0.149 120.400 120.570 -0.036 0.000 2.286 612 I HA -0.321 3.849 4.170 0.000 0.000 0.248 612 I C 2.763 178.911 176.117 0.052 0.000 1.115 612 I CA 1.369 62.710 61.300 0.068 0.000 1.392 612 I CB -0.315 37.720 38.000 0.058 0.000 1.065 612 I HN 0.221 nan 8.210 nan 0.000 0.418 613 S N 0.395 116.105 115.700 0.017 0.000 2.383 613 S HA -0.187 4.283 4.470 0.000 0.000 0.227 613 S C 1.804 176.405 174.600 0.001 0.000 1.026 613 S CA 1.480 59.685 58.200 0.008 0.000 0.981 613 S CB -0.138 63.063 63.200 0.000 0.000 0.818 613 S HN 0.452 nan 8.310 nan 0.000 0.472 614 E N 0.441 120.640 120.200 -0.001 0.000 2.442 614 E HA 0.064 4.414 4.350 0.000 0.000 0.195 614 E C 0.694 177.272 176.600 -0.037 0.000 1.030 614 E CA 0.625 57.018 56.400 -0.011 0.000 0.869 614 E CB 0.473 30.172 29.700 -0.002 0.000 0.857 614 E HN 0.668 nan 8.360 nan 0.000 0.505 615 T N -2.414 112.120 114.554 -0.033 0.000 2.910 615 T HA 0.343 4.693 4.350 0.000 0.000 0.287 615 T C 0.698 175.300 174.700 -0.164 0.000 1.050 615 T CA -0.518 61.485 62.100 -0.162 0.000 1.011 615 T CB 1.815 70.633 68.868 -0.082 0.000 1.195 615 T HN -0.065 nan 8.240 nan 0.000 0.540 616 T N -2.580 111.761 114.554 -0.355 0.000 3.209 616 T HA 0.293 4.643 4.350 0.000 0.000 0.295 616 T C -0.175 174.439 174.700 -0.142 0.000 0.977 616 T CA -0.516 61.474 62.100 -0.184 0.000 0.922 616 T CB -0.934 67.853 68.868 -0.135 0.000 1.152 616 T HN 0.654 nan 8.240 nan 0.000 0.527 617 Y N 1.937 122.213 120.300 -0.039 0.000 2.597 617 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 617 Y C 1.932 177.664 175.900 -0.280 0.000 1.216 617 Y CA -0.736 57.261 58.100 -0.171 0.000 1.463 617 Y CB 0.629 38.919 38.460 -0.283 0.000 1.303 617 Y HN 0.086 nan 8.280 nan 0.000 0.576 618 S N 1.267 116.956 115.700 -0.018 0.000 2.423 618 S HA 0.031 4.501 4.470 0.000 0.000 0.231 618 S C 0.771 175.249 174.600 -0.203 0.000 1.014 618 S CA 0.883 59.049 58.200 -0.056 0.000 0.965 618 S CB -0.057 63.165 63.200 0.035 0.000 0.785 618 S HN 0.957 nan 8.310 nan 0.000 0.495 619 G N -0.363 108.203 108.800 -0.389 0.000 2.649 619 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 619 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 619 G C -1.870 172.358 174.900 -1.119 0.000 1.426 619 G CA -0.863 43.773 45.100 -0.773 0.000 0.794 619 G HN 0.143 nan 8.290 nan 0.000 0.483 620 F N -0.171 119.353 119.950 -0.709 0.000 2.569 620 F HA 0.533 5.060 4.527 0.000 0.000 0.312 620 F C -2.402 173.135 175.800 -0.438 0.000 1.109 620 F CA -2.132 55.656 58.000 -0.354 0.000 0.919 620 F CB 2.844 41.743 39.000 -0.167 0.000 1.211 620 F HN 0.118 nan 8.300 nan 0.000 0.446 621 P HA 0.185 nan 4.420 nan 0.000 0.275 621 P C -0.881 176.418 177.300 -0.002 0.000 1.227 621 P CA -0.377 62.835 63.100 0.187 0.000 0.781 621 P CB 1.117 32.947 31.700 0.217 0.000 0.906 622 V N 3.167 123.012 119.914 -0.114 0.000 2.398 622 V HA 0.681 4.801 4.120 0.000 0.000 0.286 622 V C -0.194 175.848 176.094 -0.086 0.000 1.026 622 V CA -0.813 61.365 62.300 -0.203 0.000 0.868 622 V CB 1.307 32.783 31.823 -0.578 0.000 0.982 622 V HN 0.405 nan 8.190 nan 0.000 0.443 623 V N 3.355 123.248 119.914 -0.035 0.000 2.994 623 V HA 0.632 4.752 4.120 0.000 0.000 0.318 623 V C 1.114 177.218 176.094 0.017 0.000 1.085 623 V CA -0.095 62.205 62.300 -0.001 0.000 0.998 623 V CB 1.265 33.097 31.823 0.014 0.000 1.063 623 V HN 0.660 nan 8.190 nan 0.000 0.447 624 V N 1.508 121.436 119.914 0.024 0.000 2.255 624 V HA -0.037 4.083 4.120 0.000 0.000 0.247 624 V C 1.187 177.305 176.094 0.040 0.000 1.051 624 V CA 2.426 64.748 62.300 0.037 0.000 1.018 624 V CB -0.539 31.301 31.823 0.029 0.000 0.641 624 V HN 1.283 nan 8.190 nan 0.000 0.445 625 S N -2.498 113.220 115.700 0.031 0.000 2.588 625 S HA 0.460 4.930 4.470 0.000 0.000 0.269 625 S C 0.126 174.741 174.600 0.026 0.000 1.157 625 S CA -0.832 57.386 58.200 0.030 0.000 0.824 625 S CB 1.718 64.934 63.200 0.027 0.000 1.126 625 S HN 0.135 nan 8.310 nan 0.000 0.464 626 R N 0.577 121.093 120.500 0.025 0.000 2.115 626 R HA 0.001 4.341 4.340 0.000 0.000 0.230 626 R C 1.712 178.026 176.300 0.023 0.000 1.111 626 R CA 1.573 57.687 56.100 0.024 0.000 0.976 626 R CB -0.229 30.084 30.300 0.023 0.000 0.870 626 R HN 0.734 nan 8.270 nan 0.000 0.445 627 E N 0.183 120.395 120.200 0.021 0.000 2.072 627 E HA -0.120 4.230 4.350 0.000 0.000 0.190 627 E C 2.084 178.696 176.600 0.020 0.000 0.982 627 E CA 1.567 57.979 56.400 0.019 0.000 0.803 627 E CB 0.091 29.801 29.700 0.017 0.000 0.755 627 E HN 0.305 nan 8.360 nan 0.000 0.453 628 S N 0.021 115.733 115.700 0.020 0.000 2.425 628 S HA -0.103 4.367 4.470 0.000 0.000 0.225 628 S C 1.043 175.655 174.600 0.020 0.000 1.024 628 S CA 0.183 58.394 58.200 0.018 0.000 0.951 628 S CB 0.194 63.404 63.200 0.016 0.000 0.796 628 S HN 0.066 nan 8.310 nan 0.000 0.498 629 Q N 0.473 120.286 119.800 0.022 0.000 2.437 629 Q HA -0.168 4.172 4.340 0.000 0.000 0.274 629 Q C -0.612 175.398 176.000 0.018 0.000 1.165 629 Q CA 0.787 56.603 55.803 0.023 0.000 0.925 629 Q CB -1.679 27.076 28.738 0.028 0.000 1.327 629 Q HN 0.714 nan 8.270 nan 0.000 0.505 630 R N 0.198 120.706 120.500 0.013 0.000 2.340 630 R HA 0.394 4.734 4.340 0.000 0.000 0.300 630 R C 0.572 176.876 176.300 0.006 0.000 1.069 630 R CA -0.444 55.660 56.100 0.007 0.000 0.984 630 R CB 0.708 31.011 30.300 0.005 0.000 1.003 630 R HN 0.168 nan 8.270 nan 0.000 0.459 631 L N 3.854 125.077 121.223 -0.000 0.000 2.331 631 L HA 0.073 4.413 4.340 0.000 0.000 0.278 631 L C 0.667 177.535 176.870 -0.003 0.000 1.106 631 L CA -0.060 54.780 54.840 -0.000 0.000 0.824 631 L CB 1.360 43.415 42.059 -0.006 0.000 1.142 631 L HN 0.571 nan 8.230 nan 0.000 0.443 632 V N 3.280 123.190 119.914 -0.008 0.000 3.307 632 V HA 0.436 4.556 4.120 0.000 0.000 0.244 632 V C 0.752 176.838 176.094 -0.013 0.000 1.196 632 V CA 0.631 62.926 62.300 -0.007 0.000 1.132 632 V CB 0.535 32.354 31.823 -0.006 0.000 0.875 632 V HN 0.973 nan 8.190 nan 0.000 0.468 633 G N -0.646 108.142 108.800 -0.018 0.000 2.323 633 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 633 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 633 G C -2.319 172.629 174.900 0.080 0.000 1.278 633 G CA -0.419 44.690 45.100 0.015 0.000 0.860 633 G HN -0.088 nan 8.290 nan 0.000 0.504 634 F N 0.213 120.112 119.950 -0.085 0.000 2.557 634 F HA 0.736 5.263 4.527 -0.000 0.000 0.316 634 F C -0.677 175.093 175.800 -0.051 0.000 1.141 634 F CA -0.942 57.019 58.000 -0.065 0.000 0.922 634 F CB 2.193 41.170 39.000 -0.038 0.000 1.194 634 F HN 0.507 nan 8.300 nan 0.000 0.443 635 V N 7.277 126.850 119.914 -0.569 0.000 2.680 635 V HA 0.575 4.695 4.120 0.000 0.000 0.309 635 V C -0.893 174.940 176.094 -0.434 0.000 1.052 635 V CA -0.746 61.358 62.300 -0.326 0.000 0.908 635 V CB 2.002 33.742 31.823 -0.138 0.000 1.001 635 V HN 0.744 nan 8.190 nan 0.000 0.431 636 L N 5.655 126.763 121.223 -0.192 0.000 2.399 636 L HA 0.530 4.870 4.340 0.000 0.000 0.266 636 L C 1.639 178.498 176.870 -0.019 0.000 1.114 636 L CA -0.233 54.523 54.840 -0.140 0.000 0.804 636 L CB 0.849 42.893 42.059 -0.024 0.000 1.146 636 L HN 0.751 nan 8.230 nan 0.000 0.451 637 R N 1.151 121.639 120.500 -0.021 0.000 2.081 637 R HA -0.131 4.209 4.340 0.000 0.000 0.235 637 R C 2.133 178.480 176.300 0.078 0.000 1.131 637 R CA 1.524 57.684 56.100 0.100 0.000 0.960 637 R CB 0.030 30.364 30.300 0.057 0.000 0.856 637 R HN 0.582 nan 8.270 nan 0.000 0.436 638 R N 0.490 121.015 120.500 0.042 0.000 2.112 638 R HA -0.176 4.164 4.340 0.000 0.000 0.242 638 R C 1.942 178.266 176.300 0.040 0.000 1.137 638 R CA 2.207 58.329 56.100 0.037 0.000 0.944 638 R CB -0.391 29.926 30.300 0.029 0.000 0.857 638 R HN 0.350 nan 8.270 nan 0.000 0.435 639 D N 0.310 120.735 120.400 0.042 0.000 2.149 639 D HA -0.087 4.553 4.640 0.000 0.000 0.201 639 D C 2.014 178.343 176.300 0.048 0.000 0.972 639 D CA 0.872 54.896 54.000 0.041 0.000 0.835 639 D CB -0.150 40.676 40.800 0.044 0.000 0.966 639 D HN 0.186 nan 8.370 nan 0.000 0.476 640 L N 0.498 121.765 121.223 0.074 0.000 2.017 640 L HA -0.150 4.190 4.340 0.000 0.000 0.208 640 L C 2.517 179.415 176.870 0.045 0.000 1.073 640 L CA 0.858 55.744 54.840 0.077 0.000 0.745 640 L CB -0.331 41.803 42.059 0.124 0.000 0.894 640 L HN 0.010 nan 8.230 nan 0.000 0.432 641 I N -0.156 120.445 120.570 0.051 0.000 2.099 641 I HA -0.355 3.815 4.170 0.000 0.000 0.239 641 I C 2.470 178.598 176.117 0.018 0.000 1.066 641 I CA 1.646 62.966 61.300 0.034 0.000 1.324 641 I CB -0.318 37.705 38.000 0.038 0.000 1.037 641 I HN 0.171 nan 8.210 nan 0.000 0.401 642 I N 0.329 120.910 120.570 0.018 0.000 2.118 642 I HA -0.324 3.846 4.170 0.000 0.000 0.241 642 I C 2.627 178.744 176.117 -0.000 0.000 1.070 642 I CA 1.660 62.965 61.300 0.009 0.000 1.327 642 I CB -0.399 37.607 38.000 0.011 0.000 1.034 642 I HN 0.202 nan 8.210 nan 0.000 0.405 643 S N 0.626 116.324 115.700 -0.003 0.000 2.383 643 S HA -0.049 4.421 4.470 0.000 0.000 0.227 643 S C 1.962 176.543 174.600 -0.031 0.000 1.026 643 S CA 1.105 59.292 58.200 -0.022 0.000 0.981 643 S CB -0.238 62.943 63.200 -0.031 0.000 0.818 643 S HN 0.344 nan 8.310 nan 0.000 0.472 644 I N 1.473 122.029 120.570 -0.023 0.000 2.286 644 I HA -0.114 4.056 4.170 0.000 0.000 0.245 644 I C 2.467 178.573 176.117 -0.018 0.000 1.104 644 I CA 1.026 62.309 61.300 -0.027 0.000 1.397 644 I CB -0.359 37.629 38.000 -0.020 0.000 1.072 644 I HN 0.275 nan 8.210 nan 0.000 0.417 645 E N 1.017 121.211 120.200 -0.010 0.000 2.118 645 E HA -0.221 4.129 4.350 0.000 0.000 0.195 645 E C 1.778 178.372 176.600 -0.010 0.000 0.992 645 E CA 1.255 57.651 56.400 -0.007 0.000 0.804 645 E CB -0.110 29.589 29.700 -0.001 0.000 0.741 645 E HN 0.486 nan 8.360 nan 0.000 0.458 646 N N 0.541 119.234 118.700 -0.013 0.000 2.216 646 N HA -0.076 4.664 4.740 0.000 0.000 0.183 646 N C 1.592 177.092 175.510 -0.018 0.000 1.017 646 N CA 1.164 54.205 53.050 -0.014 0.000 0.861 646 N CB -0.345 38.132 38.487 -0.016 0.000 0.986 646 N HN 0.117 nan 8.380 nan 0.000 0.428 647 A N 1.762 124.567 122.820 -0.025 0.000 1.930 647 A HA -0.141 4.179 4.320 0.000 0.000 0.217 647 A C 2.063 179.634 177.584 -0.020 0.000 1.175 647 A CA 1.338 53.357 52.037 -0.029 0.000 0.627 647 A CB -0.373 18.601 19.000 -0.044 0.000 0.815 647 A HN 0.460 nan 8.150 nan 0.000 0.443 648 R N -0.683 119.807 120.500 -0.017 0.000 2.297 648 R HA 0.164 4.504 4.340 0.000 0.000 0.197 648 R C 1.397 177.693 176.300 -0.008 0.000 0.943 648 R CA 0.883 56.977 56.100 -0.011 0.000 1.038 648 R CB -0.205 30.089 30.300 -0.010 0.000 0.957 648 R HN 0.350 nan 8.270 nan 0.000 0.484 649 K N 0.937 121.332 120.400 -0.008 0.000 2.155 649 K HA 0.039 4.359 4.320 0.000 0.000 0.203 649 K C 0.129 176.726 176.600 -0.005 0.000 1.052 649 K CA 0.720 57.003 56.287 -0.006 0.000 0.948 649 K CB 0.200 32.697 32.500 -0.006 0.000 0.728 649 K HN 0.048 nan 8.250 nan 0.000 0.448 650 K N 1.951 122.347 120.400 -0.007 0.000 2.237 650 K HA 0.048 4.368 4.320 0.000 0.000 0.270 650 K C 0.049 176.647 176.600 -0.003 0.000 1.015 650 K CA -0.027 56.257 56.287 -0.005 0.000 0.949 650 K CB 0.751 33.247 32.500 -0.007 0.000 0.976 650 K HN 0.110 nan 8.250 nan 0.000 0.472 651 Q N 1.677 121.476 119.800 -0.001 0.000 2.361 651 Q HA -0.097 4.243 4.340 0.000 0.000 0.276 651 Q C -0.538 175.463 176.000 0.002 0.000 1.022 651 Q CA 0.606 56.409 55.803 0.001 0.000 0.898 651 Q CB 0.384 29.123 28.738 0.002 0.000 1.246 651 Q HN 0.518 nan 8.270 nan 0.000 0.410 652 D N 1.548 121.950 120.400 0.004 0.000 2.911 652 D HA -0.186 4.454 4.640 0.000 0.000 0.227 652 D C 0.176 176.478 176.300 0.004 0.000 1.164 652 D CA 1.073 55.077 54.000 0.007 0.000 0.782 652 D CB -1.254 39.551 40.800 0.008 0.000 1.094 652 D HN 0.716 nan 8.370 nan 0.000 0.425 653 G N -0.756 108.045 108.800 0.001 0.000 2.574 653 G HA2 0.482 4.442 3.960 0.000 0.000 0.248 653 G HA3 0.482 4.442 3.960 0.000 0.000 0.248 653 G C 0.259 175.157 174.900 -0.003 0.000 1.422 653 G CA -0.343 44.755 45.100 -0.004 0.000 1.051 653 G HN 0.151 nan 8.290 nan 0.000 0.560 654 V N -0.388 119.520 119.914 -0.009 0.000 2.881 654 V HA 0.437 4.557 4.120 0.000 0.000 0.303 654 V C 0.618 176.709 176.094 -0.006 0.000 1.070 654 V CA -0.084 62.210 62.300 -0.010 0.000 1.074 654 V CB 1.300 33.110 31.823 -0.022 0.000 1.012 654 V HN 0.690 nan 8.190 nan 0.000 0.482 655 V N 1.527 121.440 119.914 -0.003 0.000 3.158 655 V HA 0.538 4.658 4.120 0.000 0.000 0.311 655 V C 0.880 176.972 176.094 -0.002 0.000 1.181 655 V CA -0.187 62.112 62.300 -0.001 0.000 1.054 655 V CB 1.265 33.091 31.823 0.004 0.000 1.085 655 V HN 0.676 nan 8.190 nan 0.000 0.446 656 S N 1.087 116.785 115.700 -0.002 0.000 2.389 656 S HA -0.219 4.251 4.470 0.000 0.000 0.231 656 S C 1.728 176.327 174.600 -0.001 0.000 1.052 656 S CA 2.597 60.795 58.200 -0.003 0.000 1.053 656 S CB -0.579 62.620 63.200 -0.002 0.000 0.886 656 S HN 1.227 nan 8.310 nan 0.000 0.456 657 T N -0.515 114.041 114.554 0.003 0.000 3.148 657 T HA 0.189 4.539 4.350 0.000 0.000 0.253 657 T C 0.610 175.315 174.700 0.009 0.000 1.134 657 T CA -0.053 62.051 62.100 0.007 0.000 1.051 657 T CB -0.181 68.693 68.868 0.011 0.000 0.959 657 T HN 0.076 nan 8.240 nan 0.000 0.525 658 S N 1.717 117.421 115.700 0.007 0.000 2.537 658 S HA 0.304 4.774 4.470 0.000 0.000 0.286 658 S C 0.384 174.991 174.600 0.011 0.000 1.299 658 S CA -0.486 57.720 58.200 0.010 0.000 1.067 658 S CB 0.055 63.257 63.200 0.002 0.000 0.864 658 S HN 0.413 nan 8.310 nan 0.000 0.494 659 I N 4.005 124.592 120.570 0.029 0.000 2.416 659 I HA 0.204 4.374 4.170 0.000 0.000 0.288 659 I C 0.239 176.388 176.117 0.053 0.000 1.051 659 I CA -0.173 61.153 61.300 0.042 0.000 1.375 659 I CB 0.543 38.574 38.000 0.053 0.000 1.407 659 I HN 0.482 nan 8.210 nan 0.000 0.516 660 I N 7.344 127.914 120.570 -0.000 0.000 2.472 660 I HA 0.182 4.352 4.170 0.000 0.000 0.290 660 I C -0.588 175.497 176.117 -0.054 0.000 1.016 660 I CA -0.280 60.950 61.300 -0.117 0.000 1.348 660 I CB 0.853 38.739 38.000 -0.189 0.000 1.417 660 I HN 0.467 nan 8.210 nan 0.000 0.521 661 Y N 3.237 123.344 120.300 -0.321 0.000 2.562 661 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 661 Y C -0.982 174.665 175.900 -0.421 0.000 1.045 661 Y CA -1.210 56.743 58.100 -0.246 0.000 1.028 661 Y CB 0.862 39.274 38.460 -0.080 0.000 1.297 661 Y HN 0.369 nan 8.280 nan 0.000 0.463 662 F N 0.255 120.277 119.950 0.120 0.000 2.706 662 F HA 0.187 4.714 4.527 -0.000 0.000 0.313 662 F C 1.073 176.930 175.800 0.094 0.000 1.096 662 F CA -0.026 57.994 58.000 0.034 0.000 1.219 662 F CB 0.613 39.628 39.000 0.024 0.000 1.051 662 F HN 0.661 nan 8.300 nan 0.000 0.568 663 T N -2.378 112.390 114.554 0.355 0.000 2.754 663 T HA 0.124 4.474 4.350 0.000 0.000 0.286 663 T C 1.194 176.013 174.700 0.198 0.000 0.997 663 T CA -0.425 61.822 62.100 0.244 0.000 0.982 663 T CB 0.996 69.981 68.868 0.195 0.000 1.027 663 T HN 0.225 nan 8.240 nan 0.000 0.529 664 E N -0.027 120.201 120.200 0.047 0.000 2.150 664 E HA -0.033 4.317 4.350 0.000 0.000 0.193 664 E C 0.068 176.491 176.600 -0.294 0.000 0.985 664 E CA 0.979 57.284 56.400 -0.160 0.000 0.814 664 E CB -0.009 29.508 29.700 -0.304 0.000 0.752 664 E HN 0.683 nan 8.360 nan 0.000 0.466 665 H N -1.335 117.795 119.070 0.099 0.000 2.731 665 H HA 0.242 4.798 4.556 0.000 0.000 0.368 665 H C -0.594 174.552 175.328 -0.303 0.000 1.168 665 H CA -0.735 55.307 56.048 -0.010 0.000 1.181 665 H CB 1.785 31.523 29.762 -0.041 0.000 1.743 665 H HN -0.143 nan 8.280 nan 0.000 0.547 666 S N 2.261 117.710 115.700 -0.419 0.000 2.572 666 S HA 0.156 4.626 4.470 0.000 0.000 0.279 666 S C -2.074 172.264 174.600 -0.436 0.000 1.341 666 S CA -1.157 56.482 58.200 -0.934 0.000 1.043 666 S CB 0.143 62.996 63.200 -0.578 0.000 0.887 666 S HN 0.470 nan 8.310 nan 0.000 0.516 667 P HA 0.292 nan 4.420 nan 0.000 0.272 667 P C -2.773 174.441 177.300 -0.144 0.000 1.240 667 P CA -1.605 61.385 63.100 -0.183 0.000 0.791 667 P CB -0.737 30.888 31.700 -0.125 0.000 0.978 668 P HA 0.171 nan 4.420 nan 0.000 0.276 668 P C -0.767 176.492 177.300 -0.068 0.000 1.264 668 P CA 0.233 63.286 63.100 -0.079 0.000 0.769 668 P CB 0.310 31.973 31.700 -0.061 0.000 0.840 669 L N 6.049 127.229 121.223 -0.072 0.000 2.334 669 L HA 0.545 4.885 4.340 0.000 0.000 0.273 669 L C -1.872 174.960 176.870 -0.062 0.000 1.013 669 L CA -2.415 52.391 54.840 -0.057 0.000 0.816 669 L CB 0.393 42.420 42.059 -0.053 0.000 1.278 669 L HN 0.243 nan 8.230 nan 0.000 0.431 670 P HA 0.240 nan 4.420 nan 0.000 0.269 670 P C -2.435 174.804 177.300 -0.103 0.000 1.209 670 P CA -0.799 62.268 63.100 -0.056 0.000 0.776 670 P CB -0.300 31.390 31.700 -0.016 0.000 0.876 671 P HA -0.055 nan 4.420 nan 0.000 0.271 671 P C -0.453 176.642 177.300 -0.341 0.000 1.233 671 P CA 0.099 62.929 63.100 -0.450 0.000 0.789 671 P CB 0.058 31.274 31.700 -0.806 0.000 0.951 672 Y N -3.247 117.050 120.300 -0.004 0.000 4.604 672 Y HA -0.230 4.320 4.550 0.000 0.000 0.230 672 Y C 1.011 176.910 175.900 -0.001 0.000 1.066 672 Y CA 0.935 59.033 58.100 -0.002 0.000 1.990 672 Y CB -3.364 35.095 38.460 -0.002 0.000 1.619 672 Y HN 0.419 nan 8.280 nan 0.000 0.649 673 T N -0.600 113.990 114.554 0.061 0.000 2.918 673 T HA 0.671 5.021 4.350 0.000 0.000 0.283 673 T C -1.363 173.359 174.700 0.035 0.000 1.001 673 T CA -1.482 60.645 62.100 0.043 0.000 1.041 673 T CB 2.374 71.250 68.868 0.014 0.000 1.028 673 T HN 0.057 nan 8.240 nan 0.000 0.511 674 P HA 0.348 nan 4.420 nan 0.000 0.273 674 P C -2.709 174.605 177.300 0.024 0.000 1.250 674 P CA -1.410 61.707 63.100 0.028 0.000 0.793 674 P CB -0.977 30.736 31.700 0.023 0.000 1.011 675 P HA 0.076 nan 4.420 nan 0.000 0.267 675 P C 0.078 177.398 177.300 0.033 0.000 1.200 675 P CA 0.251 63.366 63.100 0.026 0.000 0.772 675 P CB -0.017 31.694 31.700 0.018 0.000 0.855 676 T N -0.078 114.515 114.554 0.064 0.000 2.927 676 T HA 0.525 4.875 4.350 0.000 0.000 0.281 676 T C -0.250 174.477 174.700 0.044 0.000 0.998 676 T CA -0.925 61.238 62.100 0.105 0.000 1.019 676 T CB 0.752 69.769 68.868 0.249 0.000 1.061 676 T HN 0.258 nan 8.240 nan 0.000 0.518 677 L N 1.399 122.596 121.223 -0.044 0.000 2.318 677 L HA 0.466 4.806 4.340 0.000 0.000 0.277 677 L C -0.108 176.446 176.870 -0.527 0.000 1.008 677 L CA -0.788 53.928 54.840 -0.207 0.000 0.846 677 L CB 1.355 43.311 42.059 -0.171 0.000 1.220 677 L HN 0.804 nan 8.230 nan 0.000 0.423 678 K N 5.319 125.334 120.400 -0.641 0.000 2.285 678 K HA 0.318 4.638 4.320 0.000 0.000 0.286 678 K C 0.116 176.373 176.600 -0.572 0.000 1.072 678 K CA -0.353 55.350 56.287 -0.974 0.000 0.913 678 K CB 0.693 32.737 32.500 -0.761 0.000 1.067 678 K HN 0.711 nan 8.250 nan 0.000 0.479 679 L N 4.546 125.376 121.223 -0.654 0.000 2.910 679 L HA 0.175 4.515 4.340 0.000 0.000 0.252 679 L C 1.840 178.616 176.870 -0.157 0.000 1.195 679 L CA -0.427 54.153 54.840 -0.433 0.000 1.003 679 L CB 0.013 41.707 42.059 -0.607 0.000 1.328 679 L HN 0.642 nan 8.230 nan 0.000 0.540 680 R N 2.150 122.563 120.500 -0.145 0.000 2.133 680 R HA -0.188 4.152 4.340 0.000 0.000 0.247 680 R C 1.623 177.958 176.300 0.058 0.000 1.151 680 R CA 1.980 58.107 56.100 0.045 0.000 0.971 680 R CB -0.203 30.089 30.300 -0.013 0.000 0.866 680 R HN 0.613 nan 8.270 nan 0.000 0.447 681 N N 0.618 119.317 118.700 -0.002 0.000 2.515 681 N HA -0.102 4.638 4.740 0.000 0.000 0.185 681 N C 1.547 177.076 175.510 0.032 0.000 1.109 681 N CA 0.906 53.961 53.050 0.008 0.000 0.903 681 N CB -0.426 38.049 38.487 -0.019 0.000 0.969 681 N HN 0.535 nan 8.380 nan 0.000 0.450 682 I N -3.677 116.930 120.570 0.062 0.000 4.025 682 I HA 0.371 4.541 4.170 0.000 0.000 0.336 682 I C -0.242 175.936 176.117 0.101 0.000 1.390 682 I CA -0.672 60.673 61.300 0.075 0.000 1.099 682 I CB 0.128 38.171 38.000 0.070 0.000 1.049 682 I HN -0.136 nan 8.210 nan 0.000 0.394 683 L N 2.516 123.816 121.223 0.128 0.000 2.290 683 L HA 0.417 4.757 4.340 0.000 0.000 0.284 683 L C -0.228 176.683 176.870 0.068 0.000 1.078 683 L CA 0.113 55.010 54.840 0.096 0.000 0.815 683 L CB 0.714 42.855 42.059 0.136 0.000 1.162 683 L HN 0.088 nan 8.230 nan 0.000 0.435 684 D N 4.388 124.830 120.400 0.071 0.000 2.338 684 D HA 0.067 4.707 4.640 0.000 0.000 0.255 684 D C 0.709 177.048 176.300 0.065 0.000 1.237 684 D CA 0.299 54.348 54.000 0.083 0.000 0.883 684 D CB 0.618 41.498 40.800 0.134 0.000 1.087 684 D HN 0.620 nan 8.370 nan 0.000 0.485 685 L N 2.209 123.459 121.223 0.045 0.000 2.591 685 L HA 0.105 4.445 4.340 0.000 0.000 0.228 685 L C 0.661 177.541 176.870 0.017 0.000 1.133 685 L CA 0.242 55.101 54.840 0.030 0.000 0.880 685 L CB 0.200 42.277 42.059 0.029 0.000 1.033 685 L HN 0.226 nan 8.230 nan 0.000 0.450 686 S N 0.235 115.947 115.700 0.020 0.000 2.327 686 S HA 0.276 4.746 4.470 0.000 0.000 0.203 686 S C -2.359 172.244 174.600 0.005 0.000 1.326 686 S CA -0.786 57.414 58.200 0.001 0.000 1.248 686 S CB 0.488 63.690 63.200 0.003 0.000 1.199 686 S HN 0.025 nan 8.310 nan 0.000 0.422 687 P HA 0.275 nan 4.420 nan 0.000 0.279 687 P C -0.283 176.997 177.300 -0.033 0.000 1.239 687 P CA -0.428 62.665 63.100 -0.012 0.000 0.789 687 P CB 0.514 32.203 31.700 -0.018 0.000 0.933 688 F N 2.116 121.978 119.950 -0.147 0.000 2.553 688 F HA 0.187 4.714 4.527 0.000 0.000 0.356 688 F C 0.497 176.219 175.800 -0.130 0.000 1.142 688 F CA 1.487 59.401 58.000 -0.144 0.000 1.322 688 F CB 0.602 39.483 39.000 -0.198 0.000 1.126 688 F HN 0.232 nan 8.300 nan 0.000 0.599 689 T N 4.306 118.606 114.554 -0.425 0.000 2.909 689 T HA 0.632 4.982 4.350 0.000 0.000 0.299 689 T C -1.384 173.211 174.700 -0.175 0.000 1.073 689 T CA -0.625 61.354 62.100 -0.202 0.000 0.999 689 T CB 1.918 70.667 68.868 -0.198 0.000 1.098 689 T HN 0.392 nan 8.240 nan 0.000 0.477 690 V N 2.282 122.189 119.914 -0.013 0.000 2.888 690 V HA 0.622 4.742 4.120 0.000 0.000 0.309 690 V C 0.308 176.413 176.094 0.018 0.000 1.114 690 V CA -0.866 61.458 62.300 0.039 0.000 0.940 690 V CB 2.593 34.503 31.823 0.144 0.000 1.021 690 V HN 1.154 nan 8.190 nan 0.000 0.426 691 T N -0.174 114.389 114.554 0.014 0.000 2.860 691 T HA 0.140 4.490 4.350 0.000 0.000 0.299 691 T C 0.955 175.679 174.700 0.040 0.000 1.045 691 T CA 0.223 62.335 62.100 0.020 0.000 1.071 691 T CB 0.764 69.638 68.868 0.010 0.000 0.985 691 T HN 0.819 nan 8.240 nan 0.000 0.537 692 D N 1.060 121.497 120.400 0.061 0.000 2.263 692 D HA -0.115 4.525 4.640 0.000 0.000 0.208 692 D C 1.579 177.903 176.300 0.040 0.000 0.971 692 D CA 0.886 54.918 54.000 0.053 0.000 0.867 692 D CB -0.450 40.393 40.800 0.071 0.000 0.929 692 D HN 0.582 nan 8.370 nan 0.000 0.492 693 L N 0.251 121.502 121.223 0.047 0.000 2.592 693 L HA 0.141 4.481 4.340 0.000 0.000 0.227 693 L C 0.306 177.192 176.870 0.026 0.000 1.127 693 L CA -0.014 54.846 54.840 0.035 0.000 0.884 693 L CB -0.186 41.898 42.059 0.041 0.000 1.065 693 L HN -0.169 nan 8.230 nan 0.000 0.457 694 T N 1.941 116.513 114.554 0.029 0.000 2.853 694 T HA 0.134 4.484 4.350 0.000 0.000 0.298 694 T C -2.294 172.418 174.700 0.021 0.000 0.978 694 T CA -0.987 61.132 62.100 0.031 0.000 1.152 694 T CB 0.508 69.404 68.868 0.048 0.000 0.914 694 T HN -0.110 nan 8.240 nan 0.000 0.539 695 P HA 0.068 nan 4.420 nan 0.000 0.264 695 P C 1.136 178.442 177.300 0.009 0.000 1.193 695 P CA -0.224 62.884 63.100 0.014 0.000 0.763 695 P CB 0.392 32.105 31.700 0.020 0.000 0.810 696 M N 2.986 122.577 119.600 -0.015 0.000 2.195 696 M HA -0.193 4.287 4.480 0.000 0.000 0.260 696 M C 1.686 177.989 176.300 0.005 0.000 1.066 696 M CA 1.935 57.206 55.300 -0.049 0.000 1.089 696 M CB -1.186 31.318 32.600 -0.159 0.000 1.377 696 M HN 0.475 nan 8.290 nan 0.000 0.411 697 E N -0.381 119.839 120.200 0.035 0.000 2.118 697 E HA -0.205 4.145 4.350 0.000 0.000 0.195 697 E C 1.939 178.560 176.600 0.034 0.000 0.992 697 E CA 1.545 57.971 56.400 0.043 0.000 0.804 697 E CB -0.644 29.077 29.700 0.036 0.000 0.741 697 E HN 0.503 nan 8.360 nan 0.000 0.458 698 I N 1.160 121.751 120.570 0.034 0.000 2.286 698 I HA -0.200 3.970 4.170 0.000 0.000 0.245 698 I C 2.376 178.528 176.117 0.058 0.000 1.104 698 I CA 0.582 61.907 61.300 0.040 0.000 1.397 698 I CB -0.126 37.900 38.000 0.042 0.000 1.072 698 I HN 0.031 nan 8.210 nan 0.000 0.417 699 V N 0.541 120.496 119.914 0.067 0.000 2.332 699 V HA -0.259 3.861 4.120 0.000 0.000 0.248 699 V C 2.468 178.655 176.094 0.156 0.000 1.055 699 V CA 1.623 63.994 62.300 0.119 0.000 1.038 699 V CB -0.500 31.374 31.823 0.086 0.000 0.651 699 V HN 0.239 nan 8.190 nan 0.000 0.450 700 V N 0.186 120.143 119.914 0.073 0.000 2.343 700 V HA -0.291 3.829 4.120 0.000 0.000 0.247 700 V C 2.371 178.513 176.094 0.081 0.000 1.051 700 V CA 2.392 64.730 62.300 0.063 0.000 1.036 700 V CB -0.668 31.181 31.823 0.043 0.000 0.654 700 V HN 0.597 nan 8.190 nan 0.000 0.451 701 D N 0.046 120.475 120.400 0.048 0.000 2.104 701 D HA -0.173 4.467 4.640 0.000 0.000 0.194 701 D C 1.965 178.266 176.300 0.001 0.000 0.994 701 D CA 1.587 55.599 54.000 0.020 0.000 0.830 701 D CB -0.194 40.611 40.800 0.009 0.000 0.959 701 D HN 0.448 nan 8.370 nan 0.000 0.452 702 I N -0.619 119.946 120.570 -0.008 0.000 2.226 702 I HA -0.251 3.919 4.170 0.000 0.000 0.245 702 I C 2.052 178.051 176.117 -0.196 0.000 1.100 702 I CA 0.612 61.825 61.300 -0.146 0.000 1.374 702 I CB -0.301 37.572 38.000 -0.212 0.000 1.057 702 I HN -0.018 nan 8.210 nan 0.000 0.413 703 F N 0.896 120.736 119.950 -0.184 0.000 2.095 703 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 703 F C 2.800 178.527 175.800 -0.121 0.000 1.104 703 F CA 1.683 59.589 58.000 -0.156 0.000 1.232 703 F CB -0.364 38.577 39.000 -0.099 0.000 0.987 703 F HN -0.095 nan 8.300 nan 0.000 0.475 704 R N 0.520 121.077 120.500 0.095 0.000 2.066 704 R HA -0.134 4.206 4.340 0.000 0.000 0.232 704 R C 2.138 178.424 176.300 -0.024 0.000 1.131 704 R CA 1.511 57.631 56.100 0.033 0.000 0.955 704 R CB -0.141 30.172 30.300 0.022 0.000 0.851 704 R HN 0.187 nan 8.270 nan 0.000 0.432 705 K N 0.033 120.402 120.400 -0.051 0.000 2.097 705 K HA -0.045 4.275 4.320 0.000 0.000 0.205 705 K C 1.936 178.475 176.600 -0.101 0.000 1.050 705 K CA 1.094 57.340 56.287 -0.068 0.000 0.938 705 K CB 0.095 32.555 32.500 -0.067 0.000 0.718 705 K HN 0.231 nan 8.250 nan 0.000 0.442 706 L N -0.821 120.300 121.223 -0.170 0.000 2.513 706 L HA 0.179 4.519 4.340 0.000 0.000 0.222 706 L C 0.822 177.582 176.870 -0.182 0.000 1.096 706 L CA 0.174 54.889 54.840 -0.208 0.000 0.857 706 L CB 0.138 41.977 42.059 -0.367 0.000 1.026 706 L HN 0.352 nan 8.230 nan 0.000 0.469 707 G N 1.794 110.498 108.800 -0.159 0.000 2.298 707 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 707 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 707 G C 0.049 174.852 174.900 -0.163 0.000 1.075 707 G CA -0.214 44.821 45.100 -0.107 0.000 0.960 707 G HN 0.186 nan 8.290 nan 0.000 0.502 708 L N -1.297 119.725 121.223 -0.335 0.000 2.439 708 L HA 0.389 4.729 4.340 0.000 0.000 0.269 708 L C 1.950 178.687 176.870 -0.222 0.000 1.179 708 L CA -0.503 54.051 54.840 -0.476 0.000 0.828 708 L CB 0.498 41.888 42.059 -1.115 0.000 1.106 708 L HN 0.191 nan 8.230 nan 0.000 0.467 709 R N 0.305 120.719 120.500 -0.143 0.000 2.090 709 R HA 0.022 4.362 4.340 0.000 0.000 0.219 709 R C 0.100 176.444 176.300 0.073 0.000 1.100 709 R CA 0.760 56.864 56.100 0.005 0.000 0.991 709 R CB 0.242 30.543 30.300 0.001 0.000 0.893 709 R HN 0.716 nan 8.270 nan 0.000 0.443 710 Q N -1.549 118.194 119.800 -0.094 0.000 2.648 710 Q HA 0.337 4.677 4.340 0.000 0.000 0.300 710 Q C -1.447 174.446 176.000 -0.179 0.000 0.954 710 Q CA -0.957 54.830 55.803 -0.026 0.000 0.757 710 Q CB 1.482 30.101 28.738 -0.197 0.000 1.482 710 Q HN 0.073 nan 8.270 nan 0.000 0.437 711 C N 1.406 120.703 119.300 -0.004 0.000 2.608 711 C HA 0.665 5.125 4.460 0.000 0.000 0.325 711 C C -0.953 174.034 174.990 -0.006 0.000 1.147 711 C CA -0.502 58.518 59.018 0.003 0.000 1.359 711 C CB 0.436 28.290 27.740 0.190 0.000 1.912 711 C HN 0.756 nan 8.230 nan 0.000 0.466 712 L N 5.770 126.967 121.223 -0.044 0.000 2.312 712 L HA 0.646 4.986 4.340 0.000 0.000 0.281 712 L C -0.247 176.623 176.870 -0.000 0.000 1.070 712 L CA -0.536 54.279 54.840 -0.042 0.000 0.805 712 L CB 1.456 43.479 42.059 -0.061 0.000 1.174 712 L HN 0.408 nan 8.230 nan 0.000 0.434 713 V N 1.162 121.080 119.914 0.007 0.000 2.398 713 V HA 0.436 4.556 4.120 0.000 0.000 0.286 713 V C 0.306 176.413 176.094 0.021 0.000 1.026 713 V CA -0.576 61.736 62.300 0.020 0.000 0.868 713 V CB 1.502 33.339 31.823 0.022 0.000 0.982 713 V HN 0.897 nan 8.190 nan 0.000 0.443 714 T N 0.820 115.387 114.554 0.022 0.000 2.918 714 T HA 0.650 5.000 4.350 0.000 0.000 0.286 714 T C -0.754 173.993 174.700 0.080 0.000 1.026 714 T CA -0.665 61.453 62.100 0.030 0.000 1.031 714 T CB 1.724 70.585 68.868 -0.011 0.000 1.046 714 T HN 0.795 nan 8.240 nan 0.000 0.479 715 H N 1.387 120.450 119.070 -0.012 0.000 2.646 715 H HA 0.418 4.974 4.556 -0.000 0.000 0.328 715 H C -0.089 175.233 175.328 -0.011 0.000 0.998 715 H CA -0.277 55.765 56.048 -0.010 0.000 1.225 715 H CB 0.122 29.881 29.762 -0.006 0.000 1.457 715 H HN 0.707 nan 8.280 nan 0.000 0.505 716 N N 4.051 122.477 118.700 -0.457 0.000 2.725 716 N HA -0.188 4.552 4.740 0.000 0.000 0.251 716 N C 1.097 176.507 175.510 -0.166 0.000 1.031 716 N CA 1.763 54.600 53.050 -0.356 0.000 0.720 716 N CB -1.287 36.901 38.487 -0.498 0.000 0.930 716 N HN 1.166 nan 8.380 nan 0.000 0.543 717 G N -1.573 107.164 108.800 -0.106 0.000 2.205 717 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 717 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 717 G C 0.079 174.960 174.900 -0.032 0.000 0.980 717 G CA 0.535 45.597 45.100 -0.062 0.000 0.632 717 G HN 0.585 nan 8.290 nan 0.000 0.533 718 R N -0.177 120.314 120.500 -0.015 0.000 2.428 718 R HA 0.618 4.958 4.340 0.000 0.000 0.294 718 R C -0.101 176.220 176.300 0.035 0.000 1.000 718 R CA -1.022 55.090 56.100 0.019 0.000 0.960 718 R CB 1.770 32.098 30.300 0.046 0.000 1.076 718 R HN 0.231 nan 8.270 nan 0.000 0.475 719 L N 3.184 124.424 121.223 0.028 0.000 2.462 719 L HA 0.016 4.356 4.340 0.000 0.000 0.272 719 L C 0.301 177.193 176.870 0.037 0.000 1.166 719 L CA 0.709 55.566 54.840 0.028 0.000 0.880 719 L CB 0.306 42.382 42.059 0.027 0.000 1.142 719 L HN 0.728 nan 8.230 nan 0.000 0.473 720 L N 3.606 124.850 121.223 0.035 0.000 2.663 720 L HA 0.502 4.842 4.340 0.000 0.000 0.218 720 L C 0.777 177.655 176.870 0.013 0.000 1.043 720 L CA 0.681 55.540 54.840 0.031 0.000 0.876 720 L CB 0.754 42.840 42.059 0.045 0.000 1.263 720 L HN 0.797 nan 8.230 nan 0.000 0.486 721 G N -0.388 108.417 108.800 0.009 0.000 2.619 721 G HA2 0.408 4.368 3.960 0.000 0.000 0.305 721 G HA3 0.408 4.368 3.960 0.000 0.000 0.305 721 G C -2.088 172.804 174.900 -0.012 0.000 1.330 721 G CA -0.321 44.775 45.100 -0.006 0.000 0.789 721 G HN -0.060 nan 8.290 nan 0.000 0.487 722 I N -0.592 119.962 120.570 -0.027 0.000 2.802 722 I HA 0.705 4.875 4.170 0.000 0.000 0.298 722 I C -1.471 174.631 176.117 -0.025 0.000 1.176 722 I CA -1.389 59.889 61.300 -0.036 0.000 1.025 722 I CB 2.160 40.124 38.000 -0.061 0.000 1.243 722 I HN 0.409 nan 8.210 nan 0.000 0.424 723 I N 5.998 126.575 120.570 0.011 0.000 2.439 723 I HA 0.310 4.480 4.170 0.000 0.000 0.285 723 I C -0.028 176.154 176.117 0.107 0.000 1.021 723 I CA -0.431 60.881 61.300 0.020 0.000 1.091 723 I CB 2.150 40.167 38.000 0.029 0.000 1.242 723 I HN 0.580 nan 8.210 nan 0.000 0.439 724 T N 1.279 115.846 114.554 0.022 0.000 2.927 724 T HA 0.314 4.664 4.350 0.000 0.000 0.281 724 T C 0.984 175.678 174.700 -0.009 0.000 0.998 724 T CA -0.678 61.472 62.100 0.083 0.000 1.019 724 T CB 2.175 71.066 68.868 0.039 0.000 1.061 724 T HN 0.658 nan 8.240 nan 0.000 0.518 725 K N 0.587 121.081 120.400 0.156 0.000 2.044 725 K HA -0.200 4.120 4.320 0.000 0.000 0.210 725 K C 2.238 178.788 176.600 -0.082 0.000 1.049 725 K CA 1.786 58.101 56.287 0.047 0.000 0.927 725 K CB -0.237 32.369 32.500 0.177 0.000 0.713 725 K HN 0.719 nan 8.250 nan 0.000 0.443 726 K N 0.450 120.836 120.400 -0.023 0.000 2.057 726 K HA -0.180 4.140 4.320 0.000 0.000 0.207 726 K C 1.547 178.114 176.600 -0.054 0.000 1.049 726 K CA 2.036 58.308 56.287 -0.026 0.000 0.931 726 K CB -0.037 32.466 32.500 0.004 0.000 0.714 726 K HN 0.170 nan 8.250 nan 0.000 0.440 727 D N 0.229 120.584 120.400 -0.075 0.000 2.133 727 D HA -0.166 4.474 4.640 0.000 0.000 0.195 727 D C 1.915 178.147 176.300 -0.114 0.000 0.997 727 D CA 1.308 55.257 54.000 -0.085 0.000 0.840 727 D CB -0.177 40.561 40.800 -0.103 0.000 0.947 727 D HN 0.078 nan 8.370 nan 0.000 0.452 728 V N 0.956 120.728 119.914 -0.238 0.000 2.358 728 V HA -0.180 3.940 4.120 0.000 0.000 0.246 728 V C 2.665 178.707 176.094 -0.086 0.000 1.047 728 V CA 0.956 63.104 62.300 -0.253 0.000 1.035 728 V CB -0.397 31.065 31.823 -0.602 0.000 0.658 728 V HN 0.188 nan 8.190 nan 0.000 0.452 729 L N -0.466 120.705 121.223 -0.087 0.000 2.083 729 L HA -0.186 4.154 4.340 0.000 0.000 0.209 729 L C 2.618 179.471 176.870 -0.028 0.000 1.083 729 L CA 1.641 56.458 54.840 -0.038 0.000 0.752 729 L CB -0.587 41.455 42.059 -0.027 0.000 0.899 729 L HN 0.292 nan 8.230 nan 0.000 0.433 730 K N -0.945 119.442 120.400 -0.021 0.000 2.148 730 K HA -0.213 4.107 4.320 0.000 0.000 0.204 730 K C 2.068 178.663 176.600 -0.008 0.000 1.050 730 K CA 1.325 57.602 56.287 -0.017 0.000 0.942 730 K CB -0.243 32.253 32.500 -0.006 0.000 0.724 730 K HN 0.332 nan 8.250 nan 0.000 0.446 731 H N 1.140 120.165 119.070 -0.075 0.000 2.389 731 H HA 0.010 4.566 4.556 0.000 0.000 0.299 731 H C 1.772 177.066 175.328 -0.057 0.000 1.081 731 H CA 1.383 57.390 56.048 -0.067 0.000 1.345 731 H CB -0.055 29.658 29.762 -0.081 0.000 1.393 731 H HN 0.063 nan 8.280 nan 0.000 0.520 732 I N 0.171 120.632 120.570 -0.182 0.000 2.286 732 I HA -0.171 3.999 4.170 0.000 0.000 0.245 732 I C 2.689 178.671 176.117 -0.226 0.000 1.104 732 I CA 0.893 62.088 61.300 -0.175 0.000 1.397 732 I CB -0.442 37.561 38.000 0.005 0.000 1.072 732 I HN 0.447 nan 8.210 nan 0.000 0.417 733 A N 0.065 122.780 122.820 -0.174 0.000 1.940 733 A HA -0.302 4.018 4.320 0.000 0.000 0.219 733 A C 2.313 179.756 177.584 -0.235 0.000 1.176 733 A CA 1.898 53.815 52.037 -0.200 0.000 0.631 733 A CB -0.726 18.208 19.000 -0.111 0.000 0.814 733 A HN 0.518 nan 8.150 nan 0.000 0.446 734 Q N -0.897 118.785 119.800 -0.197 0.000 2.124 734 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 734 Q C 2.038 177.917 176.000 -0.201 0.000 0.977 734 Q CA 1.816 57.520 55.803 -0.164 0.000 0.850 734 Q CB -0.182 28.484 28.738 -0.119 0.000 0.901 734 Q HN 0.743 nan 8.270 nan 0.000 0.429 735 M N -0.584 118.842 119.600 -0.291 0.000 2.254 735 M HA -0.069 4.411 4.480 0.000 0.000 0.265 735 M C 2.202 178.277 176.300 -0.374 0.000 1.066 735 M CA 1.149 56.299 55.300 -0.250 0.000 1.123 735 M CB -0.070 32.399 32.600 -0.219 0.000 1.388 735 M HN 0.268 nan 8.290 nan 0.000 0.425 736 A N 0.495 122.861 122.820 -0.757 0.000 1.872 736 A HA -0.105 4.215 4.320 0.000 0.000 0.214 736 A C 1.467 178.902 177.584 -0.249 0.000 1.187 736 A CA 1.378 52.768 52.037 -1.077 0.000 0.614 736 A CB -0.697 17.493 19.000 -1.349 0.000 0.826 736 A HN 0.457 nan 8.150 nan 0.000 0.442 737 N N -0.261 118.319 118.700 -0.199 0.000 3.193 737 N HA 0.182 4.922 4.740 0.000 0.000 0.312 737 N C 0.474 175.961 175.510 -0.039 0.000 1.261 737 N CA 0.171 53.171 53.050 -0.084 0.000 1.208 737 N CB 0.169 38.603 38.487 -0.088 0.000 1.471 737 N HN 0.538 nan 8.380 nan 0.000 0.548 738 Q N 0.335 120.153 119.800 0.030 0.000 2.517 738 Q HA 0.379 4.719 4.340 0.000 0.000 0.188 738 Q C -0.179 175.811 176.000 -0.017 0.000 0.736 738 Q CA 1.239 57.065 55.803 0.039 0.000 0.834 738 Q CB 0.339 29.147 28.738 0.117 0.000 1.198 738 Q HN 0.377 nan 8.270 nan 0.000 0.596 745 F N 1.720 121.703 119.950 0.056 0.000 2.367 745 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 745 F C 2.118 178.004 175.800 0.143 0.000 1.094 745 F CA 2.214 60.283 58.000 0.115 0.000 1.409 745 F CB 0.075 39.125 39.000 0.084 0.000 1.064 745 F HN 0.386 nan 8.300 nan 0.000 0.528 746 N N 0.739 119.546 118.700 0.177 0.000 2.244 746 N HA -0.155 4.585 4.740 0.000 0.000 0.183 746 N C 1.572 177.071 175.510 -0.019 0.000 1.016 746 N CA 1.483 54.572 53.050 0.065 0.000 0.866 746 N CB -0.373 38.161 38.487 0.078 0.000 0.980 746 N HN 0.458 nan 8.380 nan 0.000 0.430 747 E N -0.694 119.512 120.200 0.010 0.000 2.208 747 E HA -0.116 4.234 4.350 0.000 0.000 0.193 747 E C 1.248 177.829 176.600 -0.030 0.000 0.988 747 E CA 0.428 56.826 56.400 -0.003 0.000 0.828 747 E CB -0.133 29.585 29.700 0.028 0.000 0.763 747 E HN 0.364 nan 8.360 nan 0.000 0.478 748 F N 1.131 120.944 119.950 -0.229 0.000 2.293 748 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 748 F C 1.683 177.289 175.800 -0.324 0.000 1.089 748 F CA 0.819 58.630 58.000 -0.315 0.000 1.377 748 F CB -0.016 38.700 39.000 -0.473 0.000 1.051 748 F HN -0.116 nan 8.300 nan 0.000 0.511 749 L N 0.181 121.059 121.223 -0.574 0.000 2.201 749 L HA -0.149 4.191 4.340 0.000 0.000 0.212 749 L C 2.316 178.969 176.870 -0.363 0.000 1.105 749 L CA 1.261 55.773 54.840 -0.547 0.000 0.775 749 L CB -0.675 41.220 42.059 -0.273 0.000 0.913 749 L HN 0.188 nan 8.230 nan 0.000 0.440 750 E N -0.240 119.814 120.200 -0.243 0.000 2.072 750 E HA -0.177 4.173 4.350 0.000 0.000 0.191 750 E C 2.274 178.765 176.600 -0.181 0.000 0.985 750 E CA 1.222 57.526 56.400 -0.160 0.000 0.801 750 E CB -0.045 29.601 29.700 -0.091 0.000 0.750 750 E HN 0.300 nan 8.360 nan 0.000 0.452 751 V N 1.802 121.579 119.914 -0.230 0.000 2.407 751 V HA -0.187 3.933 4.120 0.000 0.000 0.248 751 V C 1.687 177.628 176.094 -0.254 0.000 1.055 751 V CA 1.063 63.242 62.300 -0.201 0.000 1.049 751 V CB -0.455 31.271 31.823 -0.161 0.000 0.662 751 V HN 0.142 nan 8.190 nan 0.000 0.455 752 L N 0.000 120.975 121.223 -0.414 0.000 2.949 752 L HA 0.000 4.340 4.340 0.000 0.000 0.249 752 L CA 0.000 54.634 54.840 -0.343 0.000 0.813 752 L CB 0.000 41.776 42.059 -0.472 0.000 0.961 752 L HN 0.000 nan 8.230 nan 0.000 0.502