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_E 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 XXXXXXXFNE FLEV 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 0.000 175.345 175.328 0.029 0.000 0.993 578 H CA 0.000 56.062 56.048 0.024 0.000 1.023 578 H CB 0.000 29.775 29.762 0.022 0.000 1.292 579 K N 2.733 123.149 120.400 0.027 0.000 2.355 579 K HA 0.402 4.722 4.320 0.000 0.000 0.270 579 K C 0.195 176.816 176.600 0.035 0.000 1.003 579 K CA 0.497 56.803 56.287 0.032 0.000 0.957 579 K CB 1.049 33.565 32.500 0.027 0.000 0.939 579 K HN 0.746 nan 8.250 nan 0.000 0.482 580 T N 0.793 115.375 114.554 0.048 0.000 2.870 580 T HA 0.314 4.664 4.350 0.000 0.000 0.300 580 T C 0.247 174.955 174.700 0.014 0.000 0.989 580 T CA -0.673 61.454 62.100 0.045 0.000 1.139 580 T CB 0.141 69.069 68.868 0.101 0.000 0.920 580 T HN 0.308 nan 8.240 nan 0.000 0.537 581 L N 2.154 123.374 121.223 -0.005 0.000 2.298 581 L HA 0.649 4.989 4.340 0.000 0.000 0.268 581 L C 1.962 178.806 176.870 -0.044 0.000 1.010 581 L CA -1.479 53.353 54.840 -0.013 0.000 0.812 581 L CB 0.699 42.760 42.059 0.004 0.000 1.331 581 L HN 0.750 nan 8.230 nan 0.000 0.450 582 A N 1.179 123.982 122.820 -0.028 0.000 1.978 582 A HA -0.182 4.138 4.320 0.000 0.000 0.220 582 A C 1.828 179.390 177.584 -0.037 0.000 1.170 582 A CA 2.038 54.054 52.037 -0.036 0.000 0.636 582 A CB -0.723 18.282 19.000 0.010 0.000 0.810 582 A HN 0.829 nan 8.150 nan 0.000 0.448 583 M N -2.217 117.372 119.600 -0.018 0.000 2.682 583 M HA 0.164 4.645 4.480 0.000 0.000 0.235 583 M C -0.107 176.178 176.300 -0.025 0.000 1.114 583 M CA 1.024 56.314 55.300 -0.017 0.000 1.053 583 M CB -0.039 32.558 32.600 -0.006 0.000 1.599 583 M HN 0.008 nan 8.290 nan 0.000 0.520 584 D N 0.176 120.551 120.400 -0.041 0.000 2.417 584 D HA 0.149 4.789 4.640 0.000 0.000 0.207 584 D C 1.658 177.924 176.300 -0.056 0.000 1.075 584 D CA 0.469 54.448 54.000 -0.035 0.000 0.851 584 D CB 0.980 41.766 40.800 -0.023 0.000 0.976 584 D HN 0.353 nan 8.370 nan 0.000 0.505 585 V N 1.155 121.011 119.914 -0.097 0.000 3.562 585 V HA 0.133 4.253 4.120 0.000 0.000 0.270 585 V C 1.018 177.063 176.094 -0.081 0.000 1.418 585 V CA 0.030 62.255 62.300 -0.124 0.000 1.033 585 V CB 0.269 31.924 31.823 -0.280 0.000 0.820 585 V HN 0.139 nan 8.190 nan 0.000 0.441 586 M N 0.205 119.769 119.600 -0.060 0.000 2.232 586 M HA 0.402 4.882 4.480 0.000 0.000 0.321 586 M C -0.295 175.988 176.300 -0.029 0.000 1.101 586 M CA 0.607 55.884 55.300 -0.038 0.000 1.181 586 M CB 0.379 32.966 32.600 -0.021 0.000 1.432 586 M HN -0.154 nan 8.290 nan 0.000 0.457 587 K N 2.159 122.541 120.400 -0.030 0.000 2.207 587 K HA 0.632 4.952 4.320 0.000 0.000 0.255 587 K C -2.668 173.912 176.600 -0.033 0.000 0.941 587 K CA -1.686 54.584 56.287 -0.029 0.000 0.825 587 K CB 1.619 34.096 32.500 -0.040 0.000 1.119 587 K HN 0.488 nan 8.250 nan 0.000 0.430 588 P HA 0.253 nan 4.420 nan 0.000 0.282 588 P C -0.250 177.049 177.300 -0.002 0.000 1.249 588 P CA -0.589 62.507 63.100 -0.007 0.000 0.806 588 P CB 0.800 32.503 31.700 0.005 0.000 0.984 589 R N 1.788 122.291 120.500 0.005 0.000 2.738 589 R HA 0.189 4.530 4.340 0.000 0.000 0.275 589 R C 0.563 176.866 176.300 0.005 0.000 1.121 589 R CA -0.464 55.638 56.100 0.004 0.000 1.207 589 R CB -0.333 29.972 30.300 0.009 0.000 1.141 589 R HN 0.560 nan 8.270 nan 0.000 0.571 590 R N 0.871 121.373 120.500 0.003 0.000 2.538 590 R HA 0.023 4.363 4.340 0.000 0.000 0.282 590 R C 0.106 176.410 176.300 0.008 0.000 1.009 590 R CA 0.405 56.506 56.100 0.002 0.000 1.063 590 R CB -0.792 29.508 30.300 0.000 0.000 0.945 590 R HN 0.733 nan 8.270 nan 0.000 0.414 591 N N -0.454 118.251 118.700 0.008 0.000 2.776 591 N HA -0.185 4.555 4.740 0.000 0.000 0.250 591 N C -1.244 174.277 175.510 0.018 0.000 1.112 591 N CA 1.075 54.132 53.050 0.012 0.000 0.733 591 N CB -0.597 37.896 38.487 0.011 0.000 1.097 591 N HN 0.702 nan 8.380 nan 0.000 0.558 592 D N 0.168 120.580 120.400 0.020 0.000 2.340 592 D HA 0.405 5.046 4.640 0.000 0.000 0.243 592 D C -1.976 174.345 176.300 0.034 0.000 0.988 592 D CA -1.217 52.801 54.000 0.030 0.000 0.959 592 D CB 0.800 41.619 40.800 0.032 0.000 1.226 592 D HN -0.075 nan 8.370 nan 0.000 0.509 593 P HA 0.084 nan 4.420 nan 0.000 0.271 593 P C -0.227 177.104 177.300 0.052 0.000 1.218 593 P CA -0.542 62.590 63.100 0.054 0.000 0.780 593 P CB 0.532 32.277 31.700 0.076 0.000 0.901 594 L N 1.709 122.959 121.223 0.046 0.000 2.503 594 L HA 0.007 4.347 4.340 0.000 0.000 0.287 594 L C 1.285 178.182 176.870 0.046 0.000 1.252 594 L CA 0.079 54.942 54.840 0.039 0.000 0.835 594 L CB -1.050 41.031 42.059 0.037 0.000 1.099 594 L HN 0.391 nan 8.230 nan 0.000 0.516 595 L N 1.531 122.770 121.223 0.027 0.000 2.540 595 L HA -0.035 4.305 4.340 0.000 0.000 0.276 595 L C 0.551 177.461 176.870 0.067 0.000 1.212 595 L CA 0.148 54.996 54.840 0.014 0.000 0.893 595 L CB 0.008 42.074 42.059 0.011 0.000 1.138 595 L HN 0.645 nan 8.230 nan 0.000 0.491 596 T N 3.763 118.386 114.554 0.114 0.000 2.750 596 T HA 0.250 4.600 4.350 0.000 0.000 0.286 596 T C -0.032 174.817 174.700 0.249 0.000 0.911 596 T CA -0.095 62.149 62.100 0.239 0.000 1.130 596 T CB 0.745 69.919 68.868 0.510 0.000 0.873 596 T HN 0.322 nan 8.240 nan 0.000 0.536 597 V N 5.205 125.189 119.914 0.116 0.000 3.001 597 V HA 0.611 4.731 4.120 0.000 0.000 0.314 597 V C -1.080 175.008 176.094 -0.010 0.000 1.099 597 V CA -1.158 61.186 62.300 0.072 0.000 0.989 597 V CB 2.053 33.907 31.823 0.053 0.000 1.040 597 V HN 0.618 nan 8.190 nan 0.000 0.434 598 L N 3.274 124.476 121.223 -0.034 0.000 2.331 598 L HA 0.577 4.917 4.340 0.000 0.000 0.275 598 L C 0.403 177.294 176.870 0.035 0.000 1.022 598 L CA -0.189 54.637 54.840 -0.022 0.000 0.812 598 L CB 2.002 44.037 42.059 -0.041 0.000 1.257 598 L HN 0.946 nan 8.230 nan 0.000 0.435 599 T N -1.283 113.327 114.554 0.093 0.000 2.922 599 T HA 0.247 4.597 4.350 0.000 0.000 0.285 599 T C 0.751 175.588 174.700 0.228 0.000 1.005 599 T CA -0.682 61.486 62.100 0.112 0.000 1.061 599 T CB 1.229 70.144 68.868 0.080 0.000 1.007 599 T HN 0.685 nan 8.240 nan 0.000 0.502 600 Q N 0.152 120.078 119.800 0.210 0.000 2.435 600 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 600 Q C 0.243 176.395 176.000 0.252 0.000 0.956 600 Q CA 0.976 56.974 55.803 0.324 0.000 0.917 600 Q CB 0.138 29.002 28.738 0.210 0.000 0.997 600 Q HN 0.664 nan 8.270 nan 0.000 0.497 601 D N -0.457 120.037 120.400 0.156 0.000 2.266 601 D HA 0.035 4.675 4.640 0.000 0.000 0.304 601 D C 0.735 177.072 176.300 0.062 0.000 1.080 601 D CA 0.923 54.981 54.000 0.098 0.000 0.850 601 D CB 0.763 41.594 40.800 0.052 0.000 1.515 601 D HN 0.268 nan 8.370 nan 0.000 0.531 602 S N -0.785 114.951 115.700 0.060 0.000 2.559 602 S HA 0.273 4.744 4.470 0.000 0.000 0.226 602 S C 0.706 175.322 174.600 0.026 0.000 1.000 602 S CA -0.451 57.770 58.200 0.034 0.000 0.948 602 S CB 0.353 63.570 63.200 0.028 0.000 0.870 602 S HN -0.088 nan 8.310 nan 0.000 0.497 603 M N 3.813 123.433 119.600 0.033 0.000 2.185 603 M HA 0.293 4.774 4.480 0.000 0.000 0.357 603 M C 0.666 176.960 176.300 -0.011 0.000 1.260 603 M CA 0.085 55.393 55.300 0.013 0.000 1.124 603 M CB 0.596 33.213 32.600 0.028 0.000 1.600 603 M HN 0.385 nan 8.290 nan 0.000 0.467 604 T N -0.535 114.011 114.554 -0.014 0.000 2.810 604 T HA 0.387 4.737 4.350 0.000 0.000 0.277 604 T C 1.309 175.987 174.700 -0.035 0.000 0.973 604 T CA -0.918 61.169 62.100 -0.022 0.000 0.949 604 T CB 0.950 69.811 68.868 -0.013 0.000 1.075 604 T HN 0.377 nan 8.240 nan 0.000 0.537 605 V N 1.769 121.661 119.914 -0.037 0.000 2.358 605 V HA -0.125 3.995 4.120 0.000 0.000 0.246 605 V C 2.855 178.930 176.094 -0.032 0.000 1.047 605 V CA 2.341 64.616 62.300 -0.041 0.000 1.035 605 V CB -1.153 30.648 31.823 -0.038 0.000 0.658 605 V HN 1.043 nan 8.190 nan 0.000 0.452 606 E N -0.365 119.821 120.200 -0.024 0.000 2.152 606 E HA -0.218 4.132 4.350 0.000 0.000 0.192 606 E C 1.563 178.148 176.600 -0.025 0.000 0.983 606 E CA 1.306 57.694 56.400 -0.020 0.000 0.818 606 E CB -0.367 29.325 29.700 -0.013 0.000 0.758 606 E HN 0.486 nan 8.360 nan 0.000 0.467 607 D N 1.382 121.766 120.400 -0.026 0.000 2.092 607 D HA -0.152 4.488 4.640 0.000 0.000 0.193 607 D C 2.206 178.474 176.300 -0.053 0.000 0.994 607 D CA 1.594 55.575 54.000 -0.031 0.000 0.828 607 D CB -0.222 40.563 40.800 -0.024 0.000 0.963 607 D HN 0.131 nan 8.370 nan 0.000 0.450 608 V N 1.068 120.946 119.914 -0.059 0.000 2.358 608 V HA -0.187 3.933 4.120 0.000 0.000 0.246 608 V C 2.305 178.348 176.094 -0.085 0.000 1.047 608 V CA 1.497 63.742 62.300 -0.091 0.000 1.035 608 V CB -0.492 31.293 31.823 -0.063 0.000 0.658 608 V HN 0.188 nan 8.190 nan 0.000 0.452 609 E N 0.690 120.861 120.200 -0.049 0.000 2.085 609 E HA -0.244 4.106 4.350 0.000 0.000 0.194 609 E C 2.342 178.924 176.600 -0.028 0.000 0.994 609 E CA 2.108 58.489 56.400 -0.030 0.000 0.801 609 E CB -0.331 29.357 29.700 -0.020 0.000 0.743 609 E HN 0.837 nan 8.360 nan 0.000 0.453 610 T N -0.317 114.218 114.554 -0.032 0.000 2.821 610 T HA -0.084 4.266 4.350 0.000 0.000 0.267 610 T C 2.007 176.689 174.700 -0.031 0.000 1.046 610 T CA 0.665 62.751 62.100 -0.024 0.000 1.139 610 T CB -0.302 68.554 68.868 -0.020 0.000 0.871 610 T HN 0.066 nan 8.240 nan 0.000 0.454 611 I N 0.844 121.374 120.570 -0.066 0.000 2.252 611 I HA -0.068 4.102 4.170 0.000 0.000 0.245 611 I C 2.476 178.558 176.117 -0.058 0.000 1.102 611 I CA 1.298 62.538 61.300 -0.099 0.000 1.385 611 I CB -0.319 37.540 38.000 -0.235 0.000 1.064 611 I HN 0.231 nan 8.210 nan 0.000 0.414 612 I N 0.557 121.094 120.570 -0.056 0.000 2.286 612 I HA -0.300 3.870 4.170 0.000 0.000 0.248 612 I C 2.726 178.878 176.117 0.059 0.000 1.115 612 I CA 1.769 63.102 61.300 0.055 0.000 1.392 612 I CB -0.394 37.631 38.000 0.041 0.000 1.065 612 I HN 0.314 nan 8.210 nan 0.000 0.418 613 S N 0.139 115.851 115.700 0.020 0.000 2.406 613 S HA -0.107 4.363 4.470 0.000 0.000 0.228 613 S C 1.663 176.267 174.600 0.007 0.000 1.020 613 S CA 0.744 58.952 58.200 0.013 0.000 0.965 613 S CB -0.315 62.887 63.200 0.004 0.000 0.798 613 S HN 0.500 nan 8.310 nan 0.000 0.488 614 E N 1.497 121.702 120.200 0.008 0.000 2.479 614 E HA 0.114 4.464 4.350 0.000 0.000 0.193 614 E C 0.436 177.025 176.600 -0.018 0.000 1.049 614 E CA 0.573 56.972 56.400 -0.001 0.000 0.870 614 E CB 0.496 30.199 29.700 0.006 0.000 0.944 614 E HN 0.791 nan 8.360 nan 0.000 0.492 615 T N -2.645 111.908 114.554 -0.003 0.000 2.910 615 T HA 0.354 4.704 4.350 0.000 0.000 0.287 615 T C 0.746 175.371 174.700 -0.124 0.000 1.050 615 T CA -0.449 61.591 62.100 -0.100 0.000 1.011 615 T CB 1.822 70.737 68.868 0.078 0.000 1.195 615 T HN -0.058 nan 8.240 nan 0.000 0.540 616 T N -3.070 111.291 114.554 -0.322 0.000 3.087 616 T HA 0.272 4.622 4.350 0.000 0.000 0.283 616 T C -0.062 174.539 174.700 -0.165 0.000 0.956 616 T CA -0.464 61.523 62.100 -0.188 0.000 0.894 616 T CB -0.838 67.936 68.868 -0.156 0.000 1.160 616 T HN 0.651 nan 8.240 nan 0.000 0.532 617 Y N 2.366 122.609 120.300 -0.095 0.000 2.811 617 Y HA 0.137 4.687 4.550 0.000 0.000 0.334 617 Y C 2.092 177.813 175.900 -0.299 0.000 1.247 617 Y CA -0.402 57.560 58.100 -0.229 0.000 1.526 617 Y CB 0.435 38.656 38.460 -0.398 0.000 1.284 617 Y HN 0.071 nan 8.280 nan 0.000 0.586 618 S N 1.500 117.200 115.700 0.000 0.000 2.400 618 S HA -0.080 4.390 4.470 0.000 0.000 0.232 618 S C 0.834 175.367 174.600 -0.112 0.000 1.025 618 S CA 1.189 59.381 58.200 -0.013 0.000 0.993 618 S CB -0.201 63.039 63.200 0.066 0.000 0.808 618 S HN 0.990 nan 8.310 nan 0.000 0.478 619 G N -0.974 107.656 108.800 -0.282 0.000 2.663 619 G HA2 0.620 4.580 3.960 0.000 0.000 0.299 619 G HA3 0.620 4.580 3.960 0.000 0.000 0.299 619 G C -1.915 172.335 174.900 -1.084 0.000 1.372 619 G CA -0.847 43.882 45.100 -0.618 0.000 0.781 619 G HN 0.146 nan 8.290 nan 0.000 0.491 620 F N -0.166 119.297 119.950 -0.813 0.000 2.581 620 F HA 0.531 5.058 4.527 0.000 0.000 0.311 620 F C -2.399 173.013 175.800 -0.646 0.000 1.113 620 F CA -1.812 55.896 58.000 -0.487 0.000 0.935 620 F CB 2.799 41.652 39.000 -0.245 0.000 1.232 620 F HN 0.149 nan 8.300 nan 0.000 0.445 621 P HA 0.201 nan 4.420 nan 0.000 0.272 621 P C -1.119 176.148 177.300 -0.055 0.000 1.230 621 P CA -0.345 62.798 63.100 0.071 0.000 0.788 621 P CB 1.308 33.102 31.700 0.157 0.000 0.949 622 V N 3.425 123.278 119.914 -0.101 0.000 2.540 622 V HA 0.667 4.787 4.120 0.000 0.000 0.302 622 V C -0.669 175.394 176.094 -0.051 0.000 1.035 622 V CA -0.816 61.390 62.300 -0.157 0.000 0.873 622 V CB 1.620 33.175 31.823 -0.446 0.000 0.992 622 V HN 0.416 nan 8.190 nan 0.000 0.428 623 V N 4.349 124.259 119.914 -0.008 0.000 2.960 623 V HA 0.639 4.759 4.120 0.000 0.000 0.315 623 V C 0.950 177.068 176.094 0.040 0.000 1.087 623 V CA -0.098 62.213 62.300 0.019 0.000 0.982 623 V CB 1.189 33.027 31.823 0.025 0.000 1.039 623 V HN 0.667 nan 8.190 nan 0.000 0.437 624 V N 1.705 121.642 119.914 0.039 0.000 2.252 624 V HA -0.075 4.045 4.120 0.000 0.000 0.249 624 V C 1.189 177.311 176.094 0.046 0.000 1.056 624 V CA 2.512 64.839 62.300 0.046 0.000 1.022 624 V CB -0.682 31.162 31.823 0.034 0.000 0.641 624 V HN 1.287 nan 8.190 nan 0.000 0.445 625 S N -2.437 113.285 115.700 0.037 0.000 2.565 625 S HA 0.477 4.947 4.470 0.000 0.000 0.269 625 S C 0.150 174.768 174.600 0.030 0.000 1.153 625 S CA -0.862 57.358 58.200 0.034 0.000 0.835 625 S CB 1.818 65.034 63.200 0.028 0.000 1.122 625 S HN 0.163 nan 8.310 nan 0.000 0.462 626 R N 0.688 121.205 120.500 0.028 0.000 2.120 626 R HA -0.069 4.271 4.340 0.000 0.000 0.234 626 R C 2.028 178.342 176.300 0.024 0.000 1.123 626 R CA 1.657 57.772 56.100 0.026 0.000 0.975 626 R CB -0.270 30.044 30.300 0.024 0.000 0.866 626 R HN 0.873 nan 8.270 nan 0.000 0.446 627 E N 0.668 120.881 120.200 0.022 0.000 2.072 627 E HA -0.149 4.201 4.350 0.000 0.000 0.190 627 E C 1.909 178.521 176.600 0.021 0.000 0.982 627 E CA 1.526 57.938 56.400 0.020 0.000 0.803 627 E CB 0.151 29.861 29.700 0.017 0.000 0.755 627 E HN 0.308 nan 8.360 nan 0.000 0.453 628 S N -0.495 115.218 115.700 0.022 0.000 2.388 628 S HA -0.103 4.368 4.470 0.000 0.000 0.223 628 S C 1.018 175.632 174.600 0.025 0.000 1.034 628 S CA 0.580 58.793 58.200 0.022 0.000 0.963 628 S CB 0.196 63.409 63.200 0.021 0.000 0.827 628 S HN 0.271 nan 8.310 nan 0.000 0.481 629 Q N -0.173 119.643 119.800 0.026 0.000 2.468 629 Q HA -0.163 4.177 4.340 0.000 0.000 0.256 629 Q C -0.528 175.487 176.000 0.026 0.000 0.984 629 Q CA 0.758 56.578 55.803 0.028 0.000 1.110 629 Q CB -1.835 26.921 28.738 0.030 0.000 1.527 629 Q HN 0.700 nan 8.270 nan 0.000 0.535 630 R N 0.977 121.491 120.500 0.022 0.000 2.288 630 R HA 0.201 4.541 4.340 0.000 0.000 0.330 630 R C 0.568 176.877 176.300 0.016 0.000 1.069 630 R CA -0.315 55.795 56.100 0.017 0.000 0.941 630 R CB 0.326 30.634 30.300 0.014 0.000 0.998 630 R HN 0.098 nan 8.270 nan 0.000 0.452 631 L N 5.244 126.475 121.223 0.013 0.000 2.559 631 L HA -0.049 4.291 4.340 0.000 0.000 0.274 631 L C 0.616 177.491 176.870 0.008 0.000 1.205 631 L CA 0.807 55.655 54.840 0.013 0.000 0.907 631 L CB 1.076 43.141 42.059 0.011 0.000 1.153 631 L HN 0.581 nan 8.230 nan 0.000 0.490 632 V N 5.095 125.013 119.914 0.007 0.000 2.788 632 V HA 0.385 4.505 4.120 0.000 0.000 0.241 632 V C 1.023 177.116 176.094 -0.002 0.000 1.083 632 V CA 0.930 63.234 62.300 0.006 0.000 1.103 632 V CB 0.470 32.303 31.823 0.017 0.000 0.800 632 V HN 0.979 nan 8.190 nan 0.000 0.476 633 G N -1.282 107.508 108.800 -0.017 0.000 2.494 633 G HA2 0.480 4.440 3.960 0.000 0.000 0.308 633 G HA3 0.480 4.440 3.960 0.000 0.000 0.308 633 G C -2.304 172.638 174.900 0.069 0.000 1.263 633 G CA -0.396 44.709 45.100 0.007 0.000 0.840 633 G HN -0.086 nan 8.290 nan 0.000 0.479 634 F N 0.144 120.036 119.950 -0.096 0.000 2.557 634 F HA 0.697 5.224 4.527 0.000 0.000 0.316 634 F C -0.759 174.995 175.800 -0.077 0.000 1.141 634 F CA -0.871 57.083 58.000 -0.077 0.000 0.922 634 F CB 2.223 41.198 39.000 -0.042 0.000 1.194 634 F HN 0.468 nan 8.300 nan 0.000 0.443 635 V N 7.310 126.915 119.914 -0.515 0.000 2.628 635 V HA 0.580 4.700 4.120 0.000 0.000 0.306 635 V C -0.974 174.918 176.094 -0.337 0.000 1.045 635 V CA -0.733 61.393 62.300 -0.290 0.000 0.905 635 V CB 1.945 33.632 31.823 -0.226 0.000 0.997 635 V HN 0.735 nan 8.190 nan 0.000 0.436 636 L N 6.146 127.314 121.223 -0.092 0.000 2.375 636 L HA 0.510 4.850 4.340 0.000 0.000 0.271 636 L C 1.723 178.615 176.870 0.036 0.000 1.107 636 L CA -0.210 54.611 54.840 -0.031 0.000 0.806 636 L CB 0.927 43.021 42.059 0.058 0.000 1.146 636 L HN 0.808 nan 8.230 nan 0.000 0.447 637 R N 2.099 122.626 120.500 0.045 0.000 2.103 637 R HA -0.169 4.171 4.340 0.000 0.000 0.242 637 R C 2.020 178.379 176.300 0.098 0.000 1.142 637 R CA 1.711 57.895 56.100 0.141 0.000 0.960 637 R CB -0.007 30.357 30.300 0.107 0.000 0.858 637 R HN 0.605 nan 8.270 nan 0.000 0.439 638 R N 0.298 120.837 120.500 0.064 0.000 2.094 638 R HA -0.144 4.196 4.340 0.000 0.000 0.239 638 R C 1.951 178.282 176.300 0.052 0.000 1.137 638 R CA 1.943 58.074 56.100 0.052 0.000 0.943 638 R CB -0.374 29.952 30.300 0.044 0.000 0.850 638 R HN 0.396 nan 8.270 nan 0.000 0.433 639 D N 0.634 121.068 120.400 0.056 0.000 2.144 639 D HA -0.108 4.532 4.640 0.000 0.000 0.200 639 D C 2.064 178.399 176.300 0.059 0.000 0.978 639 D CA 0.910 54.942 54.000 0.053 0.000 0.833 639 D CB -0.147 40.687 40.800 0.056 0.000 0.961 639 D HN 0.178 nan 8.370 nan 0.000 0.470 640 L N 0.582 121.852 121.223 0.078 0.000 2.017 640 L HA -0.154 4.186 4.340 0.000 0.000 0.208 640 L C 2.570 179.469 176.870 0.049 0.000 1.073 640 L CA 0.810 55.698 54.840 0.080 0.000 0.745 640 L CB -0.292 41.831 42.059 0.107 0.000 0.894 640 L HN 0.007 nan 8.230 nan 0.000 0.432 641 I N -0.233 120.368 120.570 0.051 0.000 2.127 641 I HA -0.339 3.831 4.170 0.000 0.000 0.241 641 I C 2.419 178.549 176.117 0.022 0.000 1.075 641 I CA 1.642 62.962 61.300 0.035 0.000 1.334 641 I CB -0.255 37.768 38.000 0.039 0.000 1.040 641 I HN 0.184 nan 8.210 nan 0.000 0.405 642 I N -0.090 120.494 120.570 0.023 0.000 2.179 642 I HA -0.276 3.894 4.170 0.000 0.000 0.242 642 I C 2.697 178.818 176.117 0.006 0.000 1.088 642 I CA 1.241 62.550 61.300 0.015 0.000 1.357 642 I CB -0.401 37.610 38.000 0.018 0.000 1.051 642 I HN 0.135 nan 8.210 nan 0.000 0.409 643 S N 0.915 116.619 115.700 0.007 0.000 2.353 643 S HA -0.147 4.323 4.470 0.000 0.000 0.222 643 S C 2.024 176.611 174.600 -0.022 0.000 1.035 643 S CA 1.473 59.668 58.200 -0.009 0.000 1.025 643 S CB -0.340 62.855 63.200 -0.008 0.000 0.902 643 S HN 0.311 nan 8.310 nan 0.000 0.440 644 I N 1.361 121.920 120.570 -0.019 0.000 2.226 644 I HA -0.192 3.978 4.170 0.000 0.000 0.245 644 I C 2.470 178.575 176.117 -0.020 0.000 1.100 644 I CA 1.260 62.543 61.300 -0.027 0.000 1.374 644 I CB -0.425 37.562 38.000 -0.022 0.000 1.057 644 I HN 0.343 nan 8.210 nan 0.000 0.413 645 E N 0.773 120.967 120.200 -0.010 0.000 2.106 645 E HA -0.188 4.163 4.350 0.000 0.000 0.192 645 E C 1.700 178.295 176.600 -0.009 0.000 0.984 645 E CA 1.058 57.454 56.400 -0.007 0.000 0.806 645 E CB -0.109 29.591 29.700 -0.001 0.000 0.750 645 E HN 0.464 nan 8.360 nan 0.000 0.458 646 N N 0.418 119.112 118.700 -0.010 0.000 2.459 646 N HA -0.044 4.696 4.740 0.000 0.000 0.181 646 N C 1.338 176.838 175.510 -0.017 0.000 1.046 646 N CA 0.876 53.919 53.050 -0.011 0.000 0.904 646 N CB -0.040 38.441 38.487 -0.010 0.000 0.964 646 N HN 0.115 nan 8.380 nan 0.000 0.444 647 A N 1.009 123.815 122.820 -0.024 0.000 1.970 647 A HA -0.014 4.306 4.320 0.000 0.000 0.216 647 A C 1.978 179.548 177.584 -0.023 0.000 1.170 647 A CA 0.673 52.692 52.037 -0.030 0.000 0.645 647 A CB -0.095 18.877 19.000 -0.046 0.000 0.816 647 A HN 0.207 nan 8.150 nan 0.000 0.447 648 R N -0.473 120.016 120.500 -0.018 0.000 2.275 648 R HA 0.073 4.413 4.340 0.000 0.000 0.199 648 R C 1.431 177.725 176.300 -0.009 0.000 0.989 648 R CA 0.996 57.088 56.100 -0.013 0.000 1.016 648 R CB -0.113 30.180 30.300 -0.012 0.000 0.918 648 R HN 0.352 nan 8.270 nan 0.000 0.473 649 K N 1.040 121.434 120.400 -0.009 0.000 2.410 649 K HA 0.093 4.413 4.320 0.000 0.000 0.200 649 K C 1.224 177.820 176.600 -0.006 0.000 1.023 649 K CA 0.120 56.403 56.287 -0.006 0.000 1.149 649 K CB 0.460 32.957 32.500 -0.005 0.000 0.859 649 K HN -0.093 nan 8.250 nan 0.000 0.514 650 K N 0.318 120.713 120.400 -0.008 0.000 2.402 650 K HA 0.070 4.390 4.320 0.000 0.000 0.203 650 K C -0.481 176.116 176.600 -0.006 0.000 1.077 650 K CA 0.121 56.403 56.287 -0.008 0.000 1.051 650 K CB 0.770 33.263 32.500 -0.012 0.000 0.907 650 K HN 0.090 nan 8.250 nan 0.000 0.554 651 Q N 1.603 121.400 119.800 -0.005 0.000 2.437 651 Q HA -0.191 4.149 4.340 0.000 0.000 0.354 651 Q C -0.850 175.148 176.000 -0.003 0.000 1.402 651 Q CA 1.051 56.852 55.803 -0.003 0.000 1.020 651 Q CB -1.073 27.664 28.738 -0.001 0.000 1.220 651 Q HN 0.370 nan 8.270 nan 0.000 0.368 652 D N -0.803 119.595 120.400 -0.005 0.000 2.369 652 D HA 0.232 4.872 4.640 0.000 0.000 0.211 652 D C 1.303 177.602 176.300 -0.001 0.000 1.077 652 D CA 0.942 54.940 54.000 -0.003 0.000 0.842 652 D CB 0.580 41.375 40.800 -0.007 0.000 0.947 652 D HN 0.607 nan 8.370 nan 0.000 0.509 653 G N 0.527 109.326 108.800 -0.002 0.000 2.132 653 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 653 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 653 G C 0.221 175.120 174.900 -0.002 0.000 1.000 653 G CA -0.034 45.066 45.100 0.000 0.000 0.693 653 G HN 0.260 nan 8.290 nan 0.000 0.515 654 V N 1.012 120.921 119.914 -0.008 0.000 2.521 654 V HA 0.482 4.603 4.120 0.000 0.000 0.286 654 V C 1.233 177.320 176.094 -0.011 0.000 1.034 654 V CA 0.323 62.615 62.300 -0.013 0.000 1.045 654 V CB 1.035 32.844 31.823 -0.023 0.000 0.974 654 V HN 1.108 nan 8.190 nan 0.000 0.480 655 V N 2.548 122.457 119.914 -0.009 0.000 3.139 655 V HA 0.562 4.682 4.120 0.000 0.000 0.310 655 V C 1.001 177.089 176.094 -0.010 0.000 1.260 655 V CA -0.042 62.254 62.300 -0.007 0.000 1.064 655 V CB 1.480 33.303 31.823 0.000 0.000 1.160 655 V HN 0.560 nan 8.190 nan 0.000 0.470 656 S N 0.100 115.796 115.700 -0.007 0.000 2.447 656 S HA -0.066 4.404 4.470 0.000 0.000 0.233 656 S C 1.351 175.946 174.600 -0.009 0.000 1.006 656 S CA 1.659 59.853 58.200 -0.009 0.000 0.957 656 S CB -0.541 62.656 63.200 -0.005 0.000 0.773 656 S HN 1.222 nan 8.310 nan 0.000 0.507 657 T N -0.965 113.586 114.554 -0.004 0.000 3.248 657 T HA 0.405 4.755 4.350 0.000 0.000 0.271 657 T C 0.075 174.773 174.700 -0.003 0.000 1.005 657 T CA -0.473 61.627 62.100 -0.001 0.000 0.902 657 T CB 0.334 69.207 68.868 0.009 0.000 1.102 657 T HN -0.012 nan 8.240 nan 0.000 0.548 658 S N 1.518 117.212 115.700 -0.010 0.000 2.562 658 S HA 0.532 5.002 4.470 0.000 0.000 0.275 658 S C 0.161 174.753 174.600 -0.014 0.000 1.281 658 S CA -0.642 57.552 58.200 -0.011 0.000 1.045 658 S CB 0.347 63.537 63.200 -0.016 0.000 0.962 658 S HN 0.364 nan 8.310 nan 0.000 0.503 659 I N 3.038 123.610 120.570 0.003 0.000 2.533 659 I HA 0.129 4.299 4.170 0.000 0.000 0.284 659 I C 0.100 176.224 176.117 0.012 0.000 1.109 659 I CA 0.507 61.817 61.300 0.016 0.000 1.412 659 I CB 0.132 38.155 38.000 0.037 0.000 1.396 659 I HN 0.502 nan 8.210 nan 0.000 0.543 660 I N 8.156 128.690 120.570 -0.061 0.000 2.331 660 I HA 0.249 4.419 4.170 0.000 0.000 0.292 660 I C -0.723 175.265 176.117 -0.215 0.000 0.998 660 I CA -0.609 60.557 61.300 -0.223 0.000 1.267 660 I CB 0.493 38.314 38.000 -0.299 0.000 1.386 660 I HN 0.490 nan 8.210 nan 0.000 0.476 661 Y N 3.692 123.758 120.300 -0.391 0.000 2.512 661 Y HA 0.555 5.105 4.550 0.000 0.000 0.348 661 Y C -0.729 174.886 175.900 -0.476 0.000 0.990 661 Y CA -1.279 56.618 58.100 -0.338 0.000 1.033 661 Y CB 0.829 39.211 38.460 -0.131 0.000 1.259 661 Y HN 0.365 nan 8.280 nan 0.000 0.461 662 F N 0.387 120.397 119.950 0.099 0.000 2.678 662 F HA 0.181 4.708 4.527 0.000 0.000 0.305 662 F C 0.967 176.821 175.800 0.090 0.000 1.090 662 F CA -0.280 57.737 58.000 0.029 0.000 1.272 662 F CB 0.394 39.403 39.000 0.014 0.000 1.060 662 F HN 0.606 nan 8.300 nan 0.000 0.576 663 T N -2.532 112.220 114.554 0.331 0.000 2.788 663 T HA 0.078 4.428 4.350 0.000 0.000 0.287 663 T C 1.173 175.987 174.700 0.191 0.000 1.007 663 T CA -0.382 61.851 62.100 0.222 0.000 1.005 663 T CB 1.255 70.214 68.868 0.152 0.000 1.012 663 T HN 0.038 nan 8.240 nan 0.000 0.530 664 E N -0.035 120.170 120.200 0.008 0.000 2.106 664 E HA -0.046 4.304 4.350 0.000 0.000 0.192 664 E C -0.049 176.347 176.600 -0.339 0.000 0.984 664 E CA 1.302 57.569 56.400 -0.222 0.000 0.806 664 E CB -0.081 29.368 29.700 -0.418 0.000 0.750 664 E HN 0.830 nan 8.360 nan 0.000 0.458 665 H N -1.772 117.349 119.070 0.085 0.000 2.797 665 H HA 0.399 4.955 4.556 0.000 0.000 0.372 665 H C -0.813 174.205 175.328 -0.518 0.000 1.168 665 H CA -0.701 55.305 56.048 -0.070 0.000 1.163 665 H CB 1.759 31.479 29.762 -0.071 0.000 1.778 665 H HN -0.092 nan 8.280 nan 0.000 0.551 666 S N 2.278 117.566 115.700 -0.685 0.000 2.568 666 S HA 0.098 4.568 4.470 0.000 0.000 0.282 666 S C -2.081 172.216 174.600 -0.505 0.000 1.338 666 S CA -1.105 56.421 58.200 -1.123 0.000 1.045 666 S CB 0.140 62.982 63.200 -0.598 0.000 0.873 666 S HN 0.447 nan 8.310 nan 0.000 0.516 667 P HA 0.274 nan 4.420 nan 0.000 0.272 667 P C -2.758 174.447 177.300 -0.157 0.000 1.230 667 P CA -1.618 61.363 63.100 -0.198 0.000 0.788 667 P CB -0.836 30.783 31.700 -0.134 0.000 0.949 668 P HA 0.121 nan 4.420 nan 0.000 0.261 668 P C -0.655 176.586 177.300 -0.098 0.000 1.203 668 P CA 0.606 63.650 63.100 -0.093 0.000 0.767 668 P CB 0.017 31.677 31.700 -0.068 0.000 0.785 669 L N 6.335 127.490 121.223 -0.114 0.000 2.323 669 L HA 0.611 4.951 4.340 0.000 0.000 0.265 669 L C -2.005 174.762 176.870 -0.171 0.000 1.012 669 L CA -2.292 52.464 54.840 -0.140 0.000 0.820 669 L CB 0.807 42.779 42.059 -0.145 0.000 1.334 669 L HN 0.269 nan 8.230 nan 0.000 0.427 670 P HA 0.267 nan 4.420 nan 0.000 0.275 670 P C -2.286 174.789 177.300 -0.375 0.000 1.228 670 P CA -1.189 61.713 63.100 -0.331 0.000 0.786 670 P CB 0.251 31.613 31.700 -0.563 0.000 0.927 671 P HA -0.191 nan 4.420 nan 0.000 0.216 671 P C 1.337 178.593 177.300 -0.073 0.000 1.150 671 P CA 1.713 64.763 63.100 -0.085 0.000 0.843 671 P CB -0.455 31.255 31.700 0.016 0.000 0.787 672 Y N -0.848 119.449 120.300 -0.005 0.000 2.583 672 Y HA 0.205 4.755 4.550 0.000 0.000 0.293 672 Y C 0.605 176.503 175.900 -0.002 0.000 1.157 672 Y CA -0.343 57.755 58.100 -0.004 0.000 1.315 672 Y CB -1.956 36.502 38.460 -0.004 0.000 1.021 672 Y HN -0.271 nan 8.280 nan 0.000 0.536 673 T N 5.137 119.509 114.554 -0.304 0.000 2.930 673 T HA 0.142 4.492 4.350 0.000 0.000 0.306 673 T C -2.134 172.537 174.700 -0.049 0.000 1.045 673 T CA -1.028 60.967 62.100 -0.175 0.000 1.134 673 T CB 0.562 69.276 68.868 -0.257 0.000 0.961 673 T HN 0.163 nan 8.240 nan 0.000 0.545 674 P HA 0.176 nan 4.420 nan 0.000 0.267 674 P C -2.590 174.708 177.300 -0.004 0.000 1.200 674 P CA -1.270 61.834 63.100 0.005 0.000 0.772 674 P CB -0.625 31.083 31.700 0.012 0.000 0.855 675 P HA -0.016 nan 4.420 nan 0.000 0.264 675 P C 0.356 177.667 177.300 0.018 0.000 1.179 675 P CA 0.540 63.646 63.100 0.011 0.000 0.763 675 P CB 0.021 31.727 31.700 0.009 0.000 0.806 676 T N 0.298 114.882 114.554 0.049 0.000 2.862 676 T HA 0.548 4.899 4.350 0.000 0.000 0.276 676 T C -0.237 174.471 174.700 0.014 0.000 0.974 676 T CA -0.916 61.232 62.100 0.081 0.000 0.966 676 T CB 0.760 69.782 68.868 0.257 0.000 1.072 676 T HN 0.269 nan 8.240 nan 0.000 0.538 677 L N 0.813 121.985 121.223 -0.084 0.000 2.372 677 L HA 0.492 4.833 4.340 0.000 0.000 0.273 677 L C -0.335 176.201 176.870 -0.557 0.000 0.989 677 L CA -0.828 53.875 54.840 -0.229 0.000 0.841 677 L CB 1.657 43.607 42.059 -0.182 0.000 1.225 677 L HN 0.796 nan 8.230 nan 0.000 0.414 678 K N 4.955 124.971 120.400 -0.640 0.000 2.234 678 K HA 0.391 4.711 4.320 0.000 0.000 0.282 678 K C -0.129 176.166 176.600 -0.508 0.000 1.039 678 K CA -0.346 55.394 56.287 -0.912 0.000 0.928 678 K CB 0.809 32.949 32.500 -0.601 0.000 1.039 678 K HN 0.704 nan 8.250 nan 0.000 0.470 679 L N 4.832 125.744 121.223 -0.519 0.000 3.289 679 L HA 0.216 4.556 4.340 0.000 0.000 0.291 679 L C 1.553 178.430 176.870 0.011 0.000 1.279 679 L CA -0.261 54.429 54.840 -0.251 0.000 1.025 679 L CB 0.217 42.093 42.059 -0.306 0.000 1.413 679 L HN 0.709 nan 8.230 nan 0.000 0.593 680 R N 1.743 122.231 120.500 -0.020 0.000 2.120 680 R HA -0.155 4.186 4.340 0.000 0.000 0.234 680 R C 1.870 178.218 176.300 0.081 0.000 1.123 680 R CA 1.941 58.106 56.100 0.108 0.000 0.975 680 R CB 0.100 30.430 30.300 0.051 0.000 0.866 680 R HN 0.507 nan 8.270 nan 0.000 0.446 681 N N 1.211 119.928 118.700 0.029 0.000 2.571 681 N HA -0.125 4.615 4.740 0.000 0.000 0.189 681 N C 1.227 176.762 175.510 0.041 0.000 1.154 681 N CA 1.012 54.077 53.050 0.025 0.000 0.907 681 N CB -0.294 38.193 38.487 0.001 0.000 0.977 681 N HN 0.648 nan 8.380 nan 0.000 0.449 682 I N -4.231 116.382 120.570 0.073 0.000 4.147 682 I HA 0.392 4.562 4.170 0.000 0.000 0.329 682 I C -0.327 175.841 176.117 0.085 0.000 1.424 682 I CA -0.756 60.590 61.300 0.076 0.000 1.127 682 I CB 0.184 38.231 38.000 0.078 0.000 1.128 682 I HN -0.137 nan 8.210 nan 0.000 0.417 683 L N 2.161 123.441 121.223 0.095 0.000 2.292 683 L HA 0.473 4.814 4.340 0.000 0.000 0.284 683 L C -0.261 176.636 176.870 0.046 0.000 1.065 683 L CA 0.108 54.974 54.840 0.043 0.000 0.806 683 L CB 0.903 42.989 42.059 0.046 0.000 1.175 683 L HN 0.076 nan 8.230 nan 0.000 0.431 684 D N 4.383 124.818 120.400 0.058 0.000 2.359 684 D HA 0.078 4.718 4.640 0.000 0.000 0.250 684 D C 0.887 177.221 176.300 0.056 0.000 1.264 684 D CA 0.263 54.308 54.000 0.075 0.000 0.911 684 D CB 0.465 41.343 40.800 0.129 0.000 1.056 684 D HN 0.617 nan 8.370 nan 0.000 0.499 685 L N 1.968 123.213 121.223 0.037 0.000 2.552 685 L HA 0.019 4.359 4.340 0.000 0.000 0.227 685 L C 0.876 177.755 176.870 0.014 0.000 1.146 685 L CA 0.460 55.315 54.840 0.025 0.000 0.858 685 L CB 0.093 42.166 42.059 0.023 0.000 0.969 685 L HN 0.205 nan 8.230 nan 0.000 0.451 686 S N -0.007 115.703 115.700 0.018 0.000 2.256 686 S HA 0.281 4.751 4.470 0.000 0.000 0.210 686 S C -2.288 172.315 174.600 0.005 0.000 1.329 686 S CA -0.866 57.335 58.200 0.002 0.000 1.267 686 S CB 0.288 63.492 63.200 0.006 0.000 1.086 686 S HN 0.054 nan 8.310 nan 0.000 0.468 687 P HA 0.292 nan 4.420 nan 0.000 0.278 687 P C -0.580 176.701 177.300 -0.031 0.000 1.238 687 P CA -0.489 62.602 63.100 -0.016 0.000 0.794 687 P CB 0.538 32.233 31.700 -0.009 0.000 0.955 688 F N 2.525 122.379 119.950 -0.160 0.000 2.467 688 F HA 0.287 4.814 4.527 0.000 0.000 0.362 688 F C 0.774 176.489 175.800 -0.142 0.000 1.090 688 F CA 0.630 58.536 58.000 -0.157 0.000 1.202 688 F CB 0.662 39.533 39.000 -0.215 0.000 1.113 688 F HN 0.311 nan 8.300 nan 0.000 0.541 689 T N 3.072 117.410 114.554 -0.359 0.000 2.908 689 T HA 0.792 5.142 4.350 0.000 0.000 0.290 689 T C -1.147 173.466 174.700 -0.144 0.000 1.034 689 T CA -0.850 61.152 62.100 -0.164 0.000 1.010 689 T CB 1.685 70.460 68.868 -0.155 0.000 1.068 689 T HN 0.413 nan 8.240 nan 0.000 0.481 690 V N 2.216 122.130 119.914 -0.000 0.000 2.841 690 V HA 0.649 4.769 4.120 0.000 0.000 0.310 690 V C 0.581 176.687 176.094 0.020 0.000 1.090 690 V CA -0.733 61.590 62.300 0.039 0.000 0.930 690 V CB 2.522 34.425 31.823 0.133 0.000 1.014 690 V HN 1.340 nan 8.190 nan 0.000 0.425 691 T N -0.251 114.310 114.554 0.012 0.000 2.898 691 T HA 0.135 4.485 4.350 0.000 0.000 0.301 691 T C 0.961 175.687 174.700 0.044 0.000 1.049 691 T CA 0.144 62.255 62.100 0.019 0.000 1.095 691 T CB 0.859 69.727 68.868 0.000 0.000 0.976 691 T HN 0.819 nan 8.240 nan 0.000 0.539 692 D N 1.560 122.002 120.400 0.070 0.000 2.263 692 D HA -0.125 4.515 4.640 0.000 0.000 0.208 692 D C 1.620 177.952 176.300 0.053 0.000 0.971 692 D CA 0.879 54.919 54.000 0.066 0.000 0.867 692 D CB -0.423 40.431 40.800 0.089 0.000 0.929 692 D HN 0.589 nan 8.370 nan 0.000 0.492 693 L N 0.139 121.397 121.223 0.059 0.000 2.591 693 L HA 0.108 4.448 4.340 0.000 0.000 0.228 693 L C 0.348 177.236 176.870 0.031 0.000 1.133 693 L CA 0.103 54.969 54.840 0.044 0.000 0.880 693 L CB -0.243 41.843 42.059 0.046 0.000 1.033 693 L HN -0.133 nan 8.230 nan 0.000 0.450 694 T N 2.930 117.502 114.554 0.031 0.000 2.799 694 T HA 0.132 4.482 4.350 0.000 0.000 0.296 694 T C -2.244 172.470 174.700 0.025 0.000 0.947 694 T CA -1.006 61.113 62.100 0.032 0.000 1.141 694 T CB 0.540 69.436 68.868 0.046 0.000 0.891 694 T HN -0.017 nan 8.240 nan 0.000 0.533 695 P HA 0.074 nan 4.420 nan 0.000 0.268 695 P C 1.006 178.315 177.300 0.015 0.000 1.205 695 P CA -0.395 62.716 63.100 0.018 0.000 0.771 695 P CB 0.577 32.290 31.700 0.022 0.000 0.858 696 M N 1.670 121.268 119.600 -0.002 0.000 2.202 696 M HA -0.165 4.316 4.480 0.000 0.000 0.262 696 M C 1.950 178.264 176.300 0.024 0.000 1.063 696 M CA 1.660 56.945 55.300 -0.026 0.000 1.097 696 M CB -1.306 31.234 32.600 -0.100 0.000 1.382 696 M HN 0.563 nan 8.290 nan 0.000 0.413 697 E N 0.592 120.815 120.200 0.039 0.000 2.065 697 E HA -0.234 4.116 4.350 0.000 0.000 0.201 697 E C 1.963 178.579 176.600 0.026 0.000 1.016 697 E CA 1.645 58.062 56.400 0.029 0.000 0.818 697 E CB -0.102 29.609 29.700 0.018 0.000 0.749 697 E HN 0.514 nan 8.360 nan 0.000 0.453 698 I N 0.496 121.085 120.570 0.031 0.000 2.252 698 I HA -0.242 3.928 4.170 0.000 0.000 0.245 698 I C 2.489 178.644 176.117 0.064 0.000 1.102 698 I CA 0.644 61.968 61.300 0.040 0.000 1.385 698 I CB -0.239 37.787 38.000 0.043 0.000 1.064 698 I HN 0.077 nan 8.210 nan 0.000 0.414 699 V N 0.685 120.647 119.914 0.079 0.000 2.255 699 V HA -0.264 3.856 4.120 0.000 0.000 0.247 699 V C 2.512 178.723 176.094 0.194 0.000 1.051 699 V CA 1.744 64.133 62.300 0.148 0.000 1.018 699 V CB -0.619 31.267 31.823 0.105 0.000 0.641 699 V HN 0.235 nan 8.190 nan 0.000 0.445 700 V N 0.460 120.423 119.914 0.080 0.000 2.287 700 V HA -0.344 3.776 4.120 0.000 0.000 0.248 700 V C 2.333 178.475 176.094 0.080 0.000 1.053 700 V CA 2.555 64.888 62.300 0.055 0.000 1.027 700 V CB -0.792 31.041 31.823 0.017 0.000 0.646 700 V HN 0.640 nan 8.190 nan 0.000 0.447 701 D N -0.083 120.344 120.400 0.045 0.000 2.104 701 D HA -0.173 4.467 4.640 0.000 0.000 0.194 701 D C 1.968 178.268 176.300 -0.000 0.000 0.994 701 D CA 1.598 55.606 54.000 0.015 0.000 0.830 701 D CB -0.184 40.619 40.800 0.004 0.000 0.959 701 D HN 0.445 nan 8.370 nan 0.000 0.452 702 I N -0.577 119.991 120.570 -0.002 0.000 2.179 702 I HA -0.256 3.914 4.170 0.000 0.000 0.242 702 I C 1.952 177.947 176.117 -0.203 0.000 1.088 702 I CA 0.732 61.951 61.300 -0.135 0.000 1.357 702 I CB -0.328 37.565 38.000 -0.177 0.000 1.051 702 I HN 0.034 nan 8.210 nan 0.000 0.409 703 F N 0.744 120.582 119.950 -0.185 0.000 2.126 703 F HA -0.218 4.309 4.527 0.000 0.000 0.299 703 F C 2.780 178.500 175.800 -0.134 0.000 1.096 703 F CA 1.628 59.528 58.000 -0.167 0.000 1.255 703 F CB -0.372 38.562 39.000 -0.111 0.000 0.997 703 F HN -0.078 nan 8.300 nan 0.000 0.479 704 R N 0.604 121.153 120.500 0.083 0.000 2.090 704 R HA -0.119 4.221 4.340 0.000 0.000 0.228 704 R C 2.007 178.287 176.300 -0.033 0.000 1.110 704 R CA 1.347 57.458 56.100 0.019 0.000 0.973 704 R CB -0.103 30.201 30.300 0.006 0.000 0.869 704 R HN 0.224 nan 8.270 nan 0.000 0.440 705 K N -0.069 120.294 120.400 -0.062 0.000 2.167 705 K HA 0.019 4.339 4.320 0.000 0.000 0.203 705 K C 1.698 178.231 176.600 -0.112 0.000 1.052 705 K CA 0.773 57.013 56.287 -0.078 0.000 0.956 705 K CB 0.248 32.705 32.500 -0.072 0.000 0.735 705 K HN 0.226 nan 8.250 nan 0.000 0.451 706 L N -0.474 120.640 121.223 -0.181 0.000 2.693 706 L HA 0.235 4.575 4.340 0.000 0.000 0.235 706 L C 0.663 177.416 176.870 -0.195 0.000 1.127 706 L CA -0.122 54.586 54.840 -0.220 0.000 0.914 706 L CB 0.415 42.244 42.059 -0.383 0.000 1.193 706 L HN 0.232 nan 8.230 nan 0.000 0.502 707 G N 2.030 110.741 108.800 -0.149 0.000 2.338 707 G HA2 -0.272 3.688 3.960 0.000 0.000 0.296 707 G HA3 -0.272 3.688 3.960 0.000 0.000 0.296 707 G C 0.090 174.909 174.900 -0.135 0.000 1.040 707 G CA 0.006 45.049 45.100 -0.095 0.000 1.004 707 G HN 0.236 nan 8.290 nan 0.000 0.509 708 L N -1.249 119.819 121.223 -0.259 0.000 2.439 708 L HA 0.352 4.692 4.340 0.000 0.000 0.269 708 L C 2.001 178.790 176.870 -0.135 0.000 1.179 708 L CA -0.567 54.043 54.840 -0.384 0.000 0.828 708 L CB 0.570 42.041 42.059 -0.980 0.000 1.106 708 L HN 0.267 nan 8.230 nan 0.000 0.467 709 R N 0.685 121.119 120.500 -0.110 0.000 2.156 709 R HA 0.058 4.398 4.340 0.000 0.000 0.207 709 R C -0.006 176.339 176.300 0.074 0.000 1.040 709 R CA 0.437 56.543 56.100 0.011 0.000 1.013 709 R CB 0.243 30.533 30.300 -0.016 0.000 0.931 709 R HN 0.676 nan 8.270 nan 0.000 0.465 710 Q N -0.711 119.053 119.800 -0.061 0.000 2.633 710 Q HA 0.264 4.604 4.340 0.000 0.000 0.289 710 Q C -1.681 174.228 176.000 -0.151 0.000 0.940 710 Q CA -0.825 54.985 55.803 0.012 0.000 0.785 710 Q CB 1.547 30.192 28.738 -0.155 0.000 1.467 710 Q HN 0.051 nan 8.270 nan 0.000 0.401 711 C N 1.392 120.723 119.300 0.051 0.000 2.626 711 C HA 0.764 5.224 4.460 0.000 0.000 0.310 711 C C -0.985 174.012 174.990 0.011 0.000 1.191 711 C CA -0.508 58.517 59.018 0.012 0.000 1.517 711 C CB 0.910 28.755 27.740 0.174 0.000 2.102 711 C HN 0.759 nan 8.230 nan 0.000 0.479 712 L N 5.089 126.305 121.223 -0.013 0.000 2.295 712 L HA 0.616 4.956 4.340 0.000 0.000 0.285 712 L C -0.395 176.487 176.870 0.019 0.000 1.035 712 L CA -0.577 54.260 54.840 -0.006 0.000 0.806 712 L CB 1.679 43.727 42.059 -0.019 0.000 1.214 712 L HN 0.401 nan 8.230 nan 0.000 0.426 713 V N 1.554 121.483 119.914 0.026 0.000 2.383 713 V HA 0.435 4.556 4.120 0.000 0.000 0.275 713 V C 0.443 176.556 176.094 0.032 0.000 1.036 713 V CA -0.488 61.831 62.300 0.032 0.000 0.889 713 V CB 1.323 33.165 31.823 0.032 0.000 0.985 713 V HN 0.899 nan 8.190 nan 0.000 0.459 714 T N 1.042 115.614 114.554 0.031 0.000 2.950 714 T HA 0.677 5.028 4.350 0.000 0.000 0.288 714 T C -0.812 173.943 174.700 0.091 0.000 1.035 714 T CA -0.713 61.412 62.100 0.042 0.000 1.028 714 T CB 1.871 70.739 68.868 0.001 0.000 1.109 714 T HN 0.784 nan 8.240 nan 0.000 0.514 715 H N 0.667 119.731 119.070 -0.009 0.000 2.823 715 H HA 0.409 4.965 4.556 0.000 0.000 0.332 715 H C -0.272 175.051 175.328 -0.009 0.000 0.980 715 H CA -0.278 55.765 56.048 -0.008 0.000 1.286 715 H CB 0.225 29.985 29.762 -0.004 0.000 1.541 715 H HN 0.716 nan 8.280 nan 0.000 0.521 716 N N 4.018 122.484 118.700 -0.390 0.000 2.707 716 N HA -0.187 4.554 4.740 0.000 0.000 0.253 716 N C 0.937 176.385 175.510 -0.104 0.000 0.998 716 N CA 1.789 54.681 53.050 -0.264 0.000 0.751 716 N CB -1.253 37.040 38.487 -0.324 0.000 0.920 716 N HN 1.167 nan 8.380 nan 0.000 0.539 717 G N -0.997 107.761 108.800 -0.068 0.000 2.143 717 G HA2 -0.356 3.604 3.960 0.000 0.000 0.248 717 G HA3 -0.356 3.604 3.960 0.000 0.000 0.248 717 G C -0.058 174.839 174.900 -0.004 0.000 0.991 717 G CA 0.413 45.493 45.100 -0.035 0.000 0.689 717 G HN 0.745 nan 8.290 nan 0.000 0.522 718 R N -0.040 120.473 120.500 0.021 0.000 2.476 718 R HA 0.573 4.913 4.340 0.000 0.000 0.305 718 R C -0.304 176.029 176.300 0.054 0.000 0.965 718 R CA -1.057 55.071 56.100 0.046 0.000 0.867 718 R CB 0.976 31.323 30.300 0.079 0.000 1.176 718 R HN 0.375 nan 8.270 nan 0.000 0.447 719 L N 5.686 126.932 121.223 0.038 0.000 2.477 719 L HA 0.090 4.430 4.340 0.000 0.000 0.272 719 L C 0.080 176.974 176.870 0.039 0.000 1.157 719 L CA 0.650 55.512 54.840 0.037 0.000 0.889 719 L CB 0.552 42.633 42.059 0.035 0.000 1.158 719 L HN 0.859 nan 8.230 nan 0.000 0.473 720 L N 4.259 125.504 121.223 0.038 0.000 2.467 720 L HA 0.481 4.821 4.340 0.000 0.000 0.213 720 L C 0.988 177.866 176.870 0.013 0.000 1.053 720 L CA 0.519 55.374 54.840 0.025 0.000 0.847 720 L CB 0.242 42.317 42.059 0.028 0.000 1.075 720 L HN 0.826 nan 8.230 nan 0.000 0.479 721 G N -0.620 108.188 108.800 0.015 0.000 2.554 721 G HA2 0.417 4.377 3.960 0.000 0.000 0.306 721 G HA3 0.417 4.377 3.960 0.000 0.000 0.306 721 G C -2.114 172.789 174.900 0.005 0.000 1.320 721 G CA -0.369 44.732 45.100 0.003 0.000 0.800 721 G HN -0.120 nan 8.290 nan 0.000 0.481 722 I N -0.164 120.399 120.570 -0.011 0.000 2.582 722 I HA 0.677 4.847 4.170 0.000 0.000 0.292 722 I C -1.232 174.880 176.117 -0.009 0.000 1.066 722 I CA -1.385 59.910 61.300 -0.009 0.000 1.053 722 I CB 1.931 39.917 38.000 -0.023 0.000 1.241 722 I HN 0.385 nan 8.210 nan 0.000 0.421 723 I N 6.439 127.025 120.570 0.026 0.000 2.410 723 I HA 0.305 4.475 4.170 0.000 0.000 0.286 723 I C 0.164 176.334 176.117 0.090 0.000 1.009 723 I CA -0.425 60.886 61.300 0.019 0.000 1.111 723 I CB 2.062 40.072 38.000 0.018 0.000 1.262 723 I HN 0.560 nan 8.210 nan 0.000 0.443 724 T N 1.294 115.851 114.554 0.005 0.000 2.897 724 T HA 0.305 4.656 4.350 0.000 0.000 0.278 724 T C 0.968 175.623 174.700 -0.075 0.000 0.981 724 T CA -0.669 61.463 62.100 0.053 0.000 0.973 724 T CB 2.151 71.035 68.868 0.028 0.000 1.092 724 T HN 0.633 nan 8.240 nan 0.000 0.543 725 K N 0.334 120.766 120.400 0.053 0.000 2.026 725 K HA -0.133 4.187 4.320 0.000 0.000 0.208 725 K C 2.270 178.802 176.600 -0.113 0.000 1.048 725 K CA 1.424 57.671 56.287 -0.067 0.000 0.929 725 K CB -0.250 32.314 32.500 0.107 0.000 0.713 725 K HN 0.689 nan 8.250 nan 0.000 0.439 726 K N 0.449 120.825 120.400 -0.040 0.000 2.103 726 K HA -0.184 4.136 4.320 0.000 0.000 0.207 726 K C 1.408 177.979 176.600 -0.049 0.000 1.048 726 K CA 2.022 58.291 56.287 -0.029 0.000 0.930 726 K CB -0.004 32.497 32.500 0.001 0.000 0.716 726 K HN 0.178 nan 8.250 nan 0.000 0.444 727 D N 0.140 120.495 120.400 -0.074 0.000 2.117 727 D HA -0.140 4.500 4.640 0.000 0.000 0.197 727 D C 1.910 178.147 176.300 -0.105 0.000 0.987 727 D CA 1.090 55.042 54.000 -0.079 0.000 0.829 727 D CB -0.156 40.587 40.800 -0.095 0.000 0.961 727 D HN 0.049 nan 8.370 nan 0.000 0.460 728 V N 0.929 120.706 119.914 -0.228 0.000 2.427 728 V HA -0.186 3.934 4.120 0.000 0.000 0.248 728 V C 2.568 178.623 176.094 -0.066 0.000 1.051 728 V CA 1.056 63.213 62.300 -0.238 0.000 1.048 728 V CB -0.394 31.096 31.823 -0.554 0.000 0.666 728 V HN 0.171 nan 8.190 nan 0.000 0.456 729 L N -0.622 120.560 121.223 -0.069 0.000 2.072 729 L HA -0.125 4.215 4.340 0.000 0.000 0.205 729 L C 2.524 179.400 176.870 0.010 0.000 1.079 729 L CA 1.503 56.331 54.840 -0.019 0.000 0.752 729 L CB -0.594 41.453 42.059 -0.019 0.000 0.906 729 L HN 0.224 nan 8.230 nan 0.000 0.436 730 K N -0.856 119.551 120.400 0.011 0.000 2.147 730 K HA -0.235 4.085 4.320 0.000 0.000 0.205 730 K C 2.096 178.721 176.600 0.043 0.000 1.049 730 K CA 1.458 57.758 56.287 0.022 0.000 0.936 730 K CB -0.251 32.261 32.500 0.020 0.000 0.722 730 K HN 0.309 nan 8.250 nan 0.000 0.446 731 H N 1.043 120.092 119.070 -0.035 0.000 2.357 731 H HA 0.017 4.574 4.556 0.000 0.000 0.301 731 H C 1.753 177.088 175.328 0.011 0.000 1.082 731 H CA 1.465 57.499 56.048 -0.024 0.000 1.342 731 H CB -0.036 29.695 29.762 -0.052 0.000 1.389 731 H HN 0.055 nan 8.280 nan 0.000 0.511 732 I N 0.358 120.882 120.570 -0.077 0.000 2.226 732 I HA -0.247 3.923 4.170 0.000 0.000 0.245 732 I C 2.717 178.857 176.117 0.039 0.000 1.100 732 I CA 0.956 62.238 61.300 -0.030 0.000 1.374 732 I CB -0.611 37.418 38.000 0.049 0.000 1.057 732 I HN 0.451 nan 8.210 nan 0.000 0.413 733 A N 0.228 123.054 122.820 0.011 0.000 1.865 733 A HA -0.318 4.002 4.320 0.000 0.000 0.217 733 A C 2.307 179.839 177.584 -0.087 0.000 1.191 733 A CA 2.028 54.057 52.037 -0.014 0.000 0.623 733 A CB -0.821 18.175 19.000 -0.006 0.000 0.826 733 A HN 0.492 nan 8.150 nan 0.000 0.444 734 Q N -1.503 118.244 119.800 -0.088 0.000 2.226 734 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 734 Q C 2.014 177.936 176.000 -0.130 0.000 0.975 734 Q CA 1.212 56.959 55.803 -0.093 0.000 0.866 734 Q CB -0.130 28.575 28.738 -0.055 0.000 0.915 734 Q HN 0.594 nan 8.270 nan 0.000 0.440 735 M N -0.547 118.943 119.600 -0.184 0.000 2.159 735 M HA -0.126 4.354 4.480 0.000 0.000 0.263 735 M C 2.223 178.363 176.300 -0.267 0.000 1.063 735 M CA 1.355 56.559 55.300 -0.159 0.000 1.110 735 M CB -0.952 31.610 32.600 -0.064 0.000 1.374 735 M HN 0.299 nan 8.290 nan 0.000 0.411 736 A N 0.606 123.064 122.820 -0.604 0.000 1.972 736 A HA -0.124 4.197 4.320 0.000 0.000 0.219 736 A C 1.289 178.748 177.584 -0.209 0.000 1.169 736 A CA 1.062 52.584 52.037 -0.857 0.000 0.635 736 A CB -0.870 17.602 19.000 -0.879 0.000 0.810 736 A HN 0.606 nan 8.150 nan 0.000 0.446 746 N N 1.383 120.002 118.700 -0.136 0.000 2.567 746 N HA 0.010 4.750 4.740 0.000 0.000 0.195 746 N C 0.900 176.316 175.510 -0.157 0.000 1.242 746 N CA 0.820 53.730 53.050 -0.233 0.000 0.884 746 N CB -0.380 38.091 38.487 -0.027 0.000 1.007 746 N HN 0.513 nan 8.380 nan 0.000 0.450 747 E N -0.175 119.957 120.200 -0.113 0.000 2.204 747 E HA -0.154 4.197 4.350 0.000 0.000 0.194 747 E C 0.883 177.422 176.600 -0.102 0.000 0.989 747 E CA 0.570 56.928 56.400 -0.068 0.000 0.824 747 E CB -0.113 29.582 29.700 -0.009 0.000 0.756 747 E HN 0.569 nan 8.360 nan 0.000 0.477 748 F N 1.079 120.817 119.950 -0.354 0.000 2.128 748 F HA -0.122 4.406 4.527 0.000 0.000 0.295 748 F C 1.892 177.510 175.800 -0.302 0.000 1.100 748 F CA 1.053 58.833 58.000 -0.366 0.000 1.260 748 F CB 0.015 38.687 39.000 -0.546 0.000 1.009 748 F HN -0.104 nan 8.300 nan 0.000 0.476 749 L N 0.184 121.175 121.223 -0.386 0.000 2.201 749 L HA -0.158 4.182 4.340 0.000 0.000 0.212 749 L C 2.282 178.994 176.870 -0.264 0.000 1.105 749 L CA 1.325 55.965 54.840 -0.333 0.000 0.775 749 L CB -0.804 41.158 42.059 -0.162 0.000 0.913 749 L HN 0.193 nan 8.230 nan 0.000 0.440 750 E N 0.664 120.739 120.200 -0.208 0.000 2.110 750 E HA -0.125 4.225 4.350 0.000 0.000 0.193 750 E C 1.073 177.576 176.600 -0.163 0.000 0.988 750 E CA 0.829 57.144 56.400 -0.143 0.000 0.804 750 E CB -0.111 29.534 29.700 -0.092 0.000 0.745 750 E HN 0.304 nan 8.360 nan 0.000 0.458 751 V N 0.000 119.778 119.914 -0.227 0.000 2.409 751 V HA 0.000 4.120 4.120 0.000 0.000 0.244 751 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 751 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 751 V HN 0.000 nan 8.190 nan 0.000 0.556