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_F DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKXXXGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMXX XXXXXILFNE FL 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 0.000 175.343 175.328 0.026 0.000 0.993 578 H CA 0.000 56.059 56.048 0.019 0.000 1.023 578 H CB 0.000 29.772 29.762 0.016 0.000 1.292 579 K N 2.204 122.618 120.400 0.024 0.000 2.383 579 K HA 0.380 4.701 4.320 0.000 0.000 0.286 579 K C 0.060 176.678 176.600 0.029 0.000 1.051 579 K CA 0.479 56.783 56.287 0.029 0.000 0.974 579 K CB 1.179 33.693 32.500 0.023 0.000 0.968 579 K HN 0.356 nan 8.250 nan 0.000 0.475 580 T N 4.624 119.204 114.554 0.043 0.000 2.832 580 T HA 0.293 4.643 4.350 0.000 0.000 0.296 580 T C -0.085 174.608 174.700 -0.013 0.000 0.968 580 T CA -0.710 61.408 62.100 0.030 0.000 1.107 580 T CB 0.104 69.025 68.868 0.087 0.000 0.916 580 T HN 0.541 nan 8.240 nan 0.000 0.517 581 L N 3.932 125.139 121.223 -0.026 0.000 2.335 581 L HA 0.625 4.965 4.340 0.000 0.000 0.268 581 L C 1.944 178.775 176.870 -0.064 0.000 1.016 581 L CA -1.241 53.578 54.840 -0.034 0.000 0.805 581 L CB 0.712 42.765 42.059 -0.009 0.000 1.311 581 L HN 0.737 nan 8.230 nan 0.000 0.456 582 A N 0.894 123.686 122.820 -0.047 0.000 2.019 582 A HA -0.161 4.159 4.320 0.000 0.000 0.219 582 A C 1.920 179.482 177.584 -0.037 0.000 1.164 582 A CA 1.790 53.797 52.037 -0.050 0.000 0.644 582 A CB -0.624 18.369 19.000 -0.011 0.000 0.805 582 A HN 0.836 nan 8.150 nan 0.000 0.449 583 M N -2.087 117.501 119.600 -0.020 0.000 2.630 583 M HA 0.055 4.535 4.480 0.000 0.000 0.254 583 M C 0.033 176.320 176.300 -0.022 0.000 1.092 583 M CA 1.431 56.722 55.300 -0.015 0.000 1.087 583 M CB -0.273 32.323 32.600 -0.007 0.000 1.453 583 M HN 0.035 nan 8.290 nan 0.000 0.509 584 D N 0.588 120.968 120.400 -0.033 0.000 2.360 584 D HA 0.116 4.756 4.640 0.000 0.000 0.210 584 D C 1.807 178.085 176.300 -0.036 0.000 1.047 584 D CA 0.556 54.540 54.000 -0.027 0.000 0.854 584 D CB 0.822 41.610 40.800 -0.021 0.000 0.936 584 D HN 0.368 nan 8.370 nan 0.000 0.514 585 V N 0.878 120.755 119.914 -0.063 0.000 3.572 585 V HA 0.115 4.235 4.120 0.000 0.000 0.260 585 V C 1.055 177.120 176.094 -0.049 0.000 1.324 585 V CA 0.017 62.273 62.300 -0.072 0.000 1.068 585 V CB 0.078 31.805 31.823 -0.160 0.000 0.837 585 V HN 0.139 nan 8.190 nan 0.000 0.450 586 M N 0.554 120.131 119.600 -0.038 0.000 2.248 586 M HA 0.444 4.924 4.480 0.000 0.000 0.337 586 M C -0.282 176.010 176.300 -0.013 0.000 1.121 586 M CA 0.314 55.602 55.300 -0.022 0.000 1.155 586 M CB 0.120 32.714 32.600 -0.011 0.000 1.514 586 M HN -0.140 nan 8.290 nan 0.000 0.452 587 K N 3.162 123.555 120.400 -0.012 0.000 2.130 587 K HA 0.616 4.936 4.320 0.000 0.000 0.268 587 K C -2.577 174.010 176.600 -0.021 0.000 0.983 587 K CA -1.461 54.820 56.287 -0.011 0.000 0.893 587 K CB 1.228 33.720 32.500 -0.012 0.000 1.066 587 K HN 0.400 nan 8.250 nan 0.000 0.450 588 P HA 0.257 nan 4.420 nan 0.000 0.277 588 P C -0.567 176.737 177.300 0.006 0.000 1.240 588 P CA -0.596 62.506 63.100 0.003 0.000 0.798 588 P CB 0.735 32.441 31.700 0.010 0.000 0.979 589 R N 1.418 121.926 120.500 0.014 0.000 2.738 589 R HA 0.211 4.551 4.340 0.000 0.000 0.275 589 R C 0.300 176.605 176.300 0.009 0.000 1.121 589 R CA -0.528 55.579 56.100 0.010 0.000 1.207 589 R CB -0.008 30.301 30.300 0.015 0.000 1.141 589 R HN 0.533 nan 8.270 nan 0.000 0.571 590 R N 1.858 122.361 120.500 0.005 0.000 2.473 590 R HA 0.031 4.371 4.340 0.000 0.000 0.315 590 R C -0.102 176.202 176.300 0.008 0.000 0.972 590 R CA 0.033 56.135 56.100 0.003 0.000 1.047 590 R CB -0.626 29.674 30.300 0.000 0.000 0.932 590 R HN 0.577 nan 8.270 nan 0.000 0.411 591 N N -0.444 118.261 118.700 0.009 0.000 2.937 591 N HA -0.140 4.600 4.740 0.000 0.000 0.248 591 N C -1.418 174.103 175.510 0.019 0.000 1.069 591 N CA 1.271 54.328 53.050 0.012 0.000 0.822 591 N CB -1.237 37.256 38.487 0.010 0.000 1.122 591 N HN 0.733 nan 8.380 nan 0.000 0.554 592 D N 0.169 120.583 120.400 0.022 0.000 2.228 592 D HA 0.476 5.116 4.640 0.000 0.000 0.247 592 D C -2.042 174.280 176.300 0.037 0.000 0.995 592 D CA -1.289 52.731 54.000 0.034 0.000 0.903 592 D CB 0.675 41.499 40.800 0.040 0.000 1.205 592 D HN -0.108 nan 8.370 nan 0.000 0.459 593 P HA 0.019 nan 4.420 nan 0.000 0.263 593 P C 0.022 177.351 177.300 0.049 0.000 1.175 593 P CA 0.098 63.231 63.100 0.054 0.000 0.761 593 P CB 0.434 32.181 31.700 0.078 0.000 0.794 594 L N 2.482 123.727 121.223 0.037 0.000 2.492 594 L HA -0.014 4.326 4.340 0.000 0.000 0.280 594 L C 1.027 177.911 176.870 0.024 0.000 1.240 594 L CA -0.296 54.559 54.840 0.025 0.000 0.831 594 L CB -0.175 41.896 42.059 0.021 0.000 1.100 594 L HN 0.284 nan 8.230 nan 0.000 0.505 595 L N 1.514 122.739 121.223 0.004 0.000 2.640 595 L HA -0.085 4.255 4.340 0.000 0.000 0.280 595 L C 0.463 177.343 176.870 0.016 0.000 1.229 595 L CA 0.232 55.061 54.840 -0.017 0.000 0.919 595 L CB -0.176 41.877 42.059 -0.010 0.000 1.168 595 L HN 0.636 nan 8.230 nan 0.000 0.496 596 T N 3.791 118.361 114.554 0.026 0.000 3.162 596 T HA 0.200 4.550 4.350 0.000 0.000 0.264 596 T C 0.083 174.869 174.700 0.143 0.000 0.959 596 T CA -0.082 62.098 62.100 0.134 0.000 1.118 596 T CB 0.198 69.275 68.868 0.350 0.000 0.979 596 T HN 0.314 nan 8.240 nan 0.000 0.679 597 V N 4.675 124.618 119.914 0.047 0.000 2.994 597 V HA 0.679 4.799 4.120 0.000 0.000 0.318 597 V C -0.587 175.478 176.094 -0.048 0.000 1.085 597 V CA -1.105 61.203 62.300 0.013 0.000 0.998 597 V CB 1.737 33.562 31.823 0.004 0.000 1.063 597 V HN 0.686 nan 8.190 nan 0.000 0.447 598 L N 3.304 124.475 121.223 -0.087 0.000 2.322 598 L HA 0.685 5.025 4.340 0.000 0.000 0.269 598 L C 0.209 177.035 176.870 -0.073 0.000 1.012 598 L CA -0.573 54.207 54.840 -0.101 0.000 0.815 598 L CB 2.179 44.139 42.059 -0.165 0.000 1.295 598 L HN 0.811 nan 8.230 nan 0.000 0.438 599 T N -2.648 111.907 114.554 0.002 0.000 2.937 599 T HA 0.295 4.645 4.350 0.000 0.000 0.283 599 T C 0.300 175.085 174.700 0.141 0.000 1.012 599 T CA -0.616 61.508 62.100 0.041 0.000 0.997 599 T CB 1.627 70.525 68.868 0.052 0.000 1.136 599 T HN 0.769 nan 8.240 nan 0.000 0.551 600 Q N -0.646 119.247 119.800 0.154 0.000 2.319 600 Q HA 0.270 4.610 4.340 0.000 0.000 0.209 600 Q C -0.087 176.055 176.000 0.237 0.000 0.884 600 Q CA 0.043 56.008 55.803 0.269 0.000 0.938 600 Q CB 0.367 29.224 28.738 0.198 0.000 1.098 600 Q HN 0.610 nan 8.270 nan 0.000 0.517 601 D N 0.420 120.916 120.400 0.161 0.000 2.460 601 D HA 0.038 4.678 4.640 0.000 0.000 0.263 601 D C 0.047 176.403 176.300 0.093 0.000 1.209 601 D CA 0.615 54.690 54.000 0.124 0.000 0.818 601 D CB 1.266 42.116 40.800 0.082 0.000 1.239 601 D HN 0.232 nan 8.370 nan 0.000 0.530 602 S N -0.212 115.540 115.700 0.087 0.000 2.835 602 S HA 0.369 4.839 4.470 0.000 0.000 0.248 602 S C 0.063 174.696 174.600 0.056 0.000 1.070 602 S CA -0.622 57.614 58.200 0.060 0.000 1.090 602 S CB 0.234 63.460 63.200 0.043 0.000 0.978 602 S HN -0.149 nan 8.310 nan 0.000 0.510 603 M N 3.544 123.187 119.600 0.073 0.000 2.046 603 M HA 0.345 4.825 4.480 0.000 0.000 0.309 603 M C 0.097 176.419 176.300 0.038 0.000 0.935 603 M CA -0.145 55.189 55.300 0.057 0.000 0.915 603 M CB 1.070 33.726 32.600 0.092 0.000 1.474 603 M HN 0.510 nan 8.290 nan 0.000 0.415 604 T N -0.595 113.971 114.554 0.020 0.000 2.828 604 T HA 0.400 4.750 4.350 0.000 0.000 0.290 604 T C 1.462 176.158 174.700 -0.005 0.000 1.019 604 T CA -0.807 61.299 62.100 0.009 0.000 1.031 604 T CB 1.203 70.076 68.868 0.008 0.000 1.001 604 T HN 0.355 nan 8.240 nan 0.000 0.531 605 V N 1.009 120.916 119.914 -0.012 0.000 2.332 605 V HA -0.170 3.950 4.120 0.000 0.000 0.248 605 V C 2.817 178.899 176.094 -0.020 0.000 1.055 605 V CA 2.390 64.677 62.300 -0.022 0.000 1.038 605 V CB -1.080 30.730 31.823 -0.022 0.000 0.651 605 V HN 1.073 nan 8.190 nan 0.000 0.450 606 E N -0.013 120.179 120.200 -0.014 0.000 2.077 606 E HA -0.268 4.083 4.350 0.000 0.000 0.193 606 E C 1.853 178.440 176.600 -0.021 0.000 0.989 606 E CA 1.509 57.900 56.400 -0.015 0.000 0.800 606 E CB -0.097 29.598 29.700 -0.009 0.000 0.746 606 E HN 0.598 nan 8.360 nan 0.000 0.452 607 D N -0.143 120.245 120.400 -0.020 0.000 2.182 607 D HA -0.138 4.502 4.640 0.000 0.000 0.201 607 D C 1.939 178.207 176.300 -0.053 0.000 0.986 607 D CA 0.895 54.879 54.000 -0.028 0.000 0.847 607 D CB 0.018 40.808 40.800 -0.017 0.000 0.942 607 D HN 0.123 nan 8.370 nan 0.000 0.467 608 V N 0.668 120.549 119.914 -0.054 0.000 2.407 608 V HA -0.134 3.986 4.120 0.000 0.000 0.245 608 V C 2.204 178.246 176.094 -0.088 0.000 1.041 608 V CA 1.267 63.513 62.300 -0.089 0.000 1.040 608 V CB -0.407 31.384 31.823 -0.054 0.000 0.671 608 V HN 0.142 nan 8.190 nan 0.000 0.455 609 E N 0.767 120.937 120.200 -0.049 0.000 2.110 609 E HA -0.202 4.149 4.350 0.000 0.000 0.193 609 E C 2.312 178.893 176.600 -0.031 0.000 0.988 609 E CA 1.898 58.279 56.400 -0.033 0.000 0.804 609 E CB -0.257 29.431 29.700 -0.020 0.000 0.745 609 E HN 0.824 nan 8.360 nan 0.000 0.458 610 T N -0.407 114.126 114.554 -0.035 0.000 2.821 610 T HA -0.073 4.277 4.350 0.000 0.000 0.267 610 T C 1.992 176.672 174.700 -0.034 0.000 1.046 610 T CA 0.605 62.689 62.100 -0.026 0.000 1.139 610 T CB -0.278 68.577 68.868 -0.021 0.000 0.871 610 T HN 0.059 nan 8.240 nan 0.000 0.454 611 I N 0.838 121.364 120.570 -0.073 0.000 2.252 611 I HA -0.042 4.128 4.170 0.000 0.000 0.245 611 I C 2.398 178.478 176.117 -0.062 0.000 1.102 611 I CA 1.287 62.523 61.300 -0.106 0.000 1.385 611 I CB -0.281 37.560 38.000 -0.265 0.000 1.064 611 I HN 0.225 nan 8.210 nan 0.000 0.414 612 I N -0.506 120.028 120.570 -0.061 0.000 2.439 612 I HA -0.224 3.946 4.170 0.000 0.000 0.251 612 I C 2.421 178.566 176.117 0.046 0.000 1.139 612 I CA 0.988 62.313 61.300 0.042 0.000 1.438 612 I CB -0.257 37.766 38.000 0.038 0.000 1.085 612 I HN 0.111 nan 8.210 nan 0.000 0.427 613 S N -0.240 115.469 115.700 0.015 0.000 2.593 613 S HA 0.020 4.491 4.470 0.000 0.000 0.217 613 S C 1.524 176.130 174.600 0.010 0.000 0.966 613 S CA 0.606 58.813 58.200 0.012 0.000 0.914 613 S CB -0.024 63.178 63.200 0.003 0.000 0.776 613 S HN 0.421 nan 8.310 nan 0.000 0.523 614 E N 0.158 120.367 120.200 0.015 0.000 2.288 614 E HA 0.097 4.447 4.350 0.000 0.000 0.200 614 E C 0.633 177.235 176.600 0.003 0.000 0.880 614 E CA 0.497 56.904 56.400 0.011 0.000 0.971 614 E CB 0.573 30.283 29.700 0.016 0.000 0.954 614 E HN 0.539 nan 8.360 nan 0.000 0.489 615 T N -0.733 113.841 114.554 0.033 0.000 2.912 615 T HA 0.316 4.666 4.350 0.000 0.000 0.280 615 T C 0.653 175.319 174.700 -0.057 0.000 0.989 615 T CA -0.412 61.666 62.100 -0.036 0.000 0.995 615 T CB 1.638 70.588 68.868 0.138 0.000 1.077 615 T HN 0.031 nan 8.240 nan 0.000 0.531 616 T N -1.865 112.525 114.554 -0.272 0.000 3.442 616 T HA 0.299 4.649 4.350 0.000 0.000 0.295 616 T C -0.416 174.163 174.700 -0.202 0.000 1.007 616 T CA -0.632 61.367 62.100 -0.167 0.000 0.962 616 T CB -1.081 67.702 68.868 -0.141 0.000 1.187 616 T HN 0.632 nan 8.240 nan 0.000 0.490 617 Y N 1.196 121.468 120.300 -0.047 0.000 2.397 617 Y HA 0.323 4.873 4.550 0.000 0.000 0.335 617 Y C 1.967 177.685 175.900 -0.303 0.000 1.213 617 Y CA -0.625 57.353 58.100 -0.204 0.000 1.391 617 Y CB 0.818 39.073 38.460 -0.342 0.000 1.293 617 Y HN 0.120 nan 8.280 nan 0.000 0.557 618 S N 0.826 116.515 115.700 -0.018 0.000 2.447 618 S HA 0.079 4.549 4.470 0.000 0.000 0.233 618 S C 0.647 175.181 174.600 -0.110 0.000 1.006 618 S CA 0.890 59.074 58.200 -0.027 0.000 0.957 618 S CB -0.138 63.095 63.200 0.055 0.000 0.773 618 S HN 0.958 nan 8.310 nan 0.000 0.507 619 G N -0.199 108.420 108.800 -0.303 0.000 2.601 619 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 619 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 619 G C -1.833 172.472 174.900 -0.991 0.000 1.456 619 G CA -0.888 43.887 45.100 -0.542 0.000 0.804 619 G HN 0.123 nan 8.290 nan 0.000 0.499 620 F N 0.350 119.881 119.950 -0.697 0.000 2.540 620 F HA 0.585 5.112 4.527 0.000 0.000 0.317 620 F C -2.221 173.118 175.800 -0.768 0.000 1.104 620 F CA -2.125 55.562 58.000 -0.521 0.000 0.913 620 F CB 2.842 41.685 39.000 -0.262 0.000 1.170 620 F HN 0.154 nan 8.300 nan 0.000 0.450 621 P HA 0.302 nan 4.420 nan 0.000 0.276 621 P C -1.084 176.135 177.300 -0.136 0.000 1.244 621 P CA -0.514 62.555 63.100 -0.052 0.000 0.801 621 P CB 1.203 32.986 31.700 0.138 0.000 1.006 622 V N 0.151 119.960 119.914 -0.174 0.000 2.540 622 V HA 0.783 4.903 4.120 0.000 0.000 0.302 622 V C -0.232 175.792 176.094 -0.117 0.000 1.035 622 V CA -1.024 61.129 62.300 -0.244 0.000 0.873 622 V CB 1.500 32.989 31.823 -0.556 0.000 0.992 622 V HN 0.433 nan 8.190 nan 0.000 0.428 623 V N 2.303 122.173 119.914 -0.073 0.000 3.019 623 V HA 0.664 4.784 4.120 0.000 0.000 0.317 623 V C 1.114 177.206 176.094 -0.003 0.000 1.094 623 V CA -0.221 62.064 62.300 -0.024 0.000 1.000 623 V CB 1.281 33.100 31.823 -0.007 0.000 1.060 623 V HN 0.664 nan 8.190 nan 0.000 0.443 624 V N 1.339 121.260 119.914 0.012 0.000 2.255 624 V HA -0.054 4.067 4.120 0.000 0.000 0.247 624 V C 1.179 177.291 176.094 0.031 0.000 1.051 624 V CA 2.461 64.777 62.300 0.028 0.000 1.018 624 V CB -0.648 31.191 31.823 0.025 0.000 0.641 624 V HN 1.254 nan 8.190 nan 0.000 0.445 625 S N -2.386 113.328 115.700 0.022 0.000 2.625 625 S HA 0.482 4.952 4.470 0.000 0.000 0.271 625 S C 0.133 174.743 174.600 0.016 0.000 1.161 625 S CA -0.853 57.361 58.200 0.022 0.000 0.820 625 S CB 1.844 65.058 63.200 0.023 0.000 1.137 625 S HN 0.141 nan 8.310 nan 0.000 0.470 626 R N 0.332 120.841 120.500 0.015 0.000 2.148 626 R HA -0.018 4.322 4.340 0.000 0.000 0.227 626 R C 1.197 177.506 176.300 0.014 0.000 1.103 626 R CA 1.688 57.796 56.100 0.013 0.000 0.983 626 R CB -0.301 30.006 30.300 0.012 0.000 0.874 626 R HN 0.711 nan 8.270 nan 0.000 0.451 627 E N 0.011 120.220 120.200 0.015 0.000 2.112 627 E HA -0.096 4.254 4.350 0.000 0.000 0.190 627 E C 1.973 178.583 176.600 0.016 0.000 0.979 627 E CA 1.463 57.872 56.400 0.015 0.000 0.814 627 E CB -0.012 29.697 29.700 0.014 0.000 0.762 627 E HN 0.255 nan 8.360 nan 0.000 0.460 628 S N -0.099 115.611 115.700 0.017 0.000 2.425 628 S HA -0.092 4.378 4.470 0.000 0.000 0.225 628 S C 0.863 175.475 174.600 0.019 0.000 1.024 628 S CA 0.080 58.291 58.200 0.018 0.000 0.951 628 S CB 0.003 63.213 63.200 0.017 0.000 0.796 628 S HN 0.029 nan 8.310 nan 0.000 0.498 629 Q N 0.558 120.369 119.800 0.018 0.000 2.457 629 Q HA -0.155 4.185 4.340 0.000 0.000 0.283 629 Q C -0.776 175.235 176.000 0.018 0.000 1.234 629 Q CA 0.746 56.560 55.803 0.018 0.000 0.877 629 Q CB -1.606 27.145 28.738 0.022 0.000 1.250 629 Q HN 0.713 nan 8.270 nan 0.000 0.481 630 R N 0.336 120.845 120.500 0.015 0.000 2.221 630 R HA 0.393 4.733 4.340 0.000 0.000 0.327 630 R C 0.554 176.859 176.300 0.009 0.000 1.033 630 R CA -0.576 55.532 56.100 0.013 0.000 0.887 630 R CB 0.825 31.133 30.300 0.013 0.000 1.057 630 R HN 0.179 nan 8.270 nan 0.000 0.455 631 L N 4.637 125.865 121.223 0.008 0.000 2.500 631 L HA -0.020 4.320 4.340 0.000 0.000 0.272 631 L C 0.786 177.655 176.870 -0.002 0.000 1.149 631 L CA 0.045 54.888 54.840 0.006 0.000 0.897 631 L CB 0.929 42.995 42.059 0.011 0.000 1.178 631 L HN 0.606 nan 8.230 nan 0.000 0.473 632 V N 4.436 124.344 119.914 -0.012 0.000 2.672 632 V HA 0.360 4.480 4.120 0.000 0.000 0.242 632 V C 0.961 177.045 176.094 -0.018 0.000 1.059 632 V CA 0.918 63.210 62.300 -0.013 0.000 1.081 632 V CB 0.371 32.186 31.823 -0.014 0.000 0.752 632 V HN 0.956 nan 8.190 nan 0.000 0.472 633 G N -1.333 107.449 108.800 -0.029 0.000 2.427 633 G HA2 0.457 4.417 3.960 0.000 0.000 0.306 633 G HA3 0.457 4.417 3.960 0.000 0.000 0.306 633 G C -2.302 172.630 174.900 0.053 0.000 1.280 633 G CA -0.441 44.661 45.100 0.003 0.000 0.837 633 G HN -0.081 nan 8.290 nan 0.000 0.482 634 F N 0.225 120.122 119.950 -0.088 0.000 2.539 634 F HA 0.701 5.228 4.527 0.000 0.000 0.318 634 F C -0.673 175.102 175.800 -0.041 0.000 1.135 634 F CA -0.904 57.056 58.000 -0.066 0.000 0.915 634 F CB 2.276 41.251 39.000 -0.042 0.000 1.176 634 F HN 0.463 nan 8.300 nan 0.000 0.440 635 V N 7.625 127.261 119.914 -0.464 0.000 2.540 635 V HA 0.536 4.656 4.120 0.000 0.000 0.302 635 V C -0.774 175.155 176.094 -0.275 0.000 1.035 635 V CA -0.714 61.461 62.300 -0.208 0.000 0.873 635 V CB 1.711 33.486 31.823 -0.079 0.000 0.992 635 V HN 0.738 nan 8.190 nan 0.000 0.428 636 L N 6.131 127.329 121.223 -0.041 0.000 2.452 636 L HA 0.428 4.768 4.340 0.000 0.000 0.267 636 L C 1.775 178.668 176.870 0.038 0.000 1.188 636 L CA 0.037 54.881 54.840 0.007 0.000 0.821 636 L CB 0.344 42.457 42.059 0.090 0.000 1.102 636 L HN 0.777 nan 8.230 nan 0.000 0.470 637 R N 1.606 122.122 120.500 0.027 0.000 2.075 637 R HA -0.097 4.243 4.340 0.000 0.000 0.232 637 R C 2.032 178.398 176.300 0.111 0.000 1.126 637 R CA 1.407 57.584 56.100 0.128 0.000 0.963 637 R CB 0.029 30.372 30.300 0.072 0.000 0.858 637 R HN 0.579 nan 8.270 nan 0.000 0.435 638 R N 0.124 120.668 120.500 0.073 0.000 2.241 638 R HA -0.080 4.260 4.340 0.000 0.000 0.224 638 R C 1.111 177.446 176.300 0.059 0.000 1.101 638 R CA 1.179 57.316 56.100 0.061 0.000 0.995 638 R CB -0.044 30.286 30.300 0.050 0.000 0.870 638 R HN 0.305 nan 8.270 nan 0.000 0.463 639 D N 0.293 120.733 120.400 0.067 0.000 2.305 639 D HA 0.020 4.660 4.640 0.000 0.000 0.206 639 D C 1.830 178.167 176.300 0.063 0.000 0.974 639 D CA 0.535 54.571 54.000 0.060 0.000 0.871 639 D CB 0.198 41.037 40.800 0.066 0.000 0.947 639 D HN 0.149 nan 8.370 nan 0.000 0.516 640 L N 0.317 121.591 121.223 0.084 0.000 2.044 640 L HA -0.019 4.321 4.340 0.000 0.000 0.205 640 L C 2.347 179.245 176.870 0.046 0.000 1.075 640 L CA 0.688 55.577 54.840 0.081 0.000 0.747 640 L CB -0.188 41.942 42.059 0.119 0.000 0.903 640 L HN -0.025 nan 8.230 nan 0.000 0.435 641 I N -0.072 120.529 120.570 0.051 0.000 2.226 641 I HA -0.321 3.849 4.170 0.000 0.000 0.245 641 I C 2.404 178.532 176.117 0.018 0.000 1.100 641 I CA 1.492 62.811 61.300 0.033 0.000 1.374 641 I CB -0.318 37.705 38.000 0.038 0.000 1.057 641 I HN 0.196 nan 8.210 nan 0.000 0.413 642 I N 0.300 120.882 120.570 0.020 0.000 2.226 642 I HA -0.260 3.910 4.170 0.000 0.000 0.245 642 I C 2.525 178.642 176.117 -0.001 0.000 1.100 642 I CA 1.410 62.717 61.300 0.011 0.000 1.374 642 I CB -0.380 37.629 38.000 0.015 0.000 1.057 642 I HN 0.146 nan 8.210 nan 0.000 0.413 643 S N 0.532 116.228 115.700 -0.006 0.000 2.428 643 S HA 0.044 4.514 4.470 0.000 0.000 0.230 643 S C 1.950 176.528 174.600 -0.037 0.000 1.014 643 S CA 0.884 59.068 58.200 -0.027 0.000 0.957 643 S CB -0.104 63.072 63.200 -0.040 0.000 0.784 643 S HN 0.338 nan 8.310 nan 0.000 0.499 644 I N 1.338 121.891 120.570 -0.027 0.000 2.333 644 I HA -0.064 4.106 4.170 0.000 0.000 0.246 644 I C 2.219 178.323 176.117 -0.022 0.000 1.106 644 I CA 1.019 62.300 61.300 -0.031 0.000 1.411 644 I CB -0.238 37.748 38.000 -0.023 0.000 1.082 644 I HN 0.249 nan 8.210 nan 0.000 0.420 645 E N 0.832 121.025 120.200 -0.012 0.000 2.347 645 E HA -0.128 4.222 4.350 0.000 0.000 0.196 645 E C 1.272 177.866 176.600 -0.010 0.000 1.008 645 E CA 0.570 56.965 56.400 -0.008 0.000 0.852 645 E CB 0.002 29.701 29.700 -0.002 0.000 0.783 645 E HN 0.454 nan 8.360 nan 0.000 0.505 646 N N 0.045 118.737 118.700 -0.014 0.000 2.392 646 N HA 0.033 4.773 4.740 0.000 0.000 0.177 646 N C 1.092 176.590 175.510 -0.019 0.000 1.066 646 N CA 0.569 53.610 53.050 -0.014 0.000 0.895 646 N CB 0.450 38.928 38.487 -0.014 0.000 0.988 646 N HN 0.064 nan 8.380 nan 0.000 0.457 647 A N 0.162 122.967 122.820 -0.025 0.000 2.267 647 A HA 0.185 4.505 4.320 0.000 0.000 0.213 647 A C 1.799 179.370 177.584 -0.021 0.000 1.192 647 A CA 0.186 52.206 52.037 -0.029 0.000 0.851 647 A CB 0.155 19.128 19.000 -0.045 0.000 0.881 647 A HN 0.075 nan 8.150 nan 0.000 0.494 648 R N -0.202 120.288 120.500 -0.017 0.000 2.334 648 R HA 0.176 4.516 4.340 0.000 0.000 0.212 648 R C 0.174 176.469 176.300 -0.008 0.000 0.897 648 R CA 0.021 56.113 56.100 -0.012 0.000 1.056 648 R CB 0.343 30.636 30.300 -0.012 0.000 1.046 648 R HN 0.315 nan 8.270 nan 0.000 0.513 654 V N 2.046 121.960 119.914 0.001 0.000 2.389 654 V HA 0.553 4.673 4.120 0.000 0.000 0.264 654 V C 0.986 177.078 176.094 -0.003 0.000 1.049 654 V CA -0.190 62.108 62.300 -0.002 0.000 0.932 654 V CB 0.615 32.430 31.823 -0.012 0.000 1.011 654 V HN 0.539 nan 8.190 nan 0.000 0.475 655 V N 2.857 122.771 119.914 0.001 0.000 3.707 655 V HA 0.547 4.667 4.120 0.000 0.000 0.293 655 V C 1.051 177.144 176.094 -0.002 0.000 1.307 655 V CA -0.215 62.085 62.300 0.001 0.000 0.971 655 V CB 1.196 33.022 31.823 0.005 0.000 1.263 655 V HN 0.514 nan 8.190 nan 0.000 0.473 656 S N 0.519 116.218 115.700 -0.001 0.000 2.489 656 S HA -0.019 4.452 4.470 0.000 0.000 0.228 656 S C 1.342 175.942 174.600 0.000 0.000 0.995 656 S CA 1.240 59.439 58.200 -0.003 0.000 0.934 656 S CB -0.406 62.792 63.200 -0.002 0.000 0.771 656 S HN 1.073 nan 8.310 nan 0.000 0.522 657 T N -0.319 114.238 114.554 0.005 0.000 3.243 657 T HA 0.314 4.664 4.350 0.000 0.000 0.264 657 T C 0.079 174.788 174.700 0.015 0.000 1.000 657 T CA -0.431 61.674 62.100 0.009 0.000 0.901 657 T CB 0.040 68.915 68.868 0.011 0.000 1.083 657 T HN -0.055 nan 8.240 nan 0.000 0.559 658 S N 1.889 117.596 115.700 0.011 0.000 2.452 658 S HA 0.476 4.946 4.470 0.000 0.000 0.284 658 S C 0.290 174.902 174.600 0.020 0.000 1.171 658 S CA -0.726 57.484 58.200 0.017 0.000 1.064 658 S CB 0.357 63.563 63.200 0.010 0.000 0.967 658 S HN 0.485 nan 8.310 nan 0.000 0.484 659 I N 4.207 124.801 120.570 0.040 0.000 2.517 659 I HA 0.146 4.316 4.170 0.000 0.000 0.285 659 I C -0.042 176.120 176.117 0.075 0.000 1.106 659 I CA 0.074 61.407 61.300 0.055 0.000 1.402 659 I CB 0.241 38.282 38.000 0.067 0.000 1.399 659 I HN 0.459 nan 8.210 nan 0.000 0.535 660 I N 7.972 128.554 120.570 0.019 0.000 2.342 660 I HA 0.168 4.339 4.170 0.000 0.000 0.291 660 I C -0.443 175.647 176.117 -0.044 0.000 1.010 660 I CA -0.613 60.631 61.300 -0.093 0.000 1.308 660 I CB 0.525 38.404 38.000 -0.201 0.000 1.400 660 I HN 0.445 nan 8.210 nan 0.000 0.488 661 Y N 3.671 123.865 120.300 -0.177 0.000 2.377 661 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 661 Y C -0.374 175.396 175.900 -0.216 0.000 1.011 661 Y CA -1.186 56.854 58.100 -0.100 0.000 1.093 661 Y CB 0.729 39.170 38.460 -0.032 0.000 1.201 661 Y HN 0.375 nan 8.280 nan 0.000 0.455 662 F N 1.198 121.180 119.950 0.055 0.000 2.727 662 F HA 0.111 4.638 4.527 0.000 0.000 0.302 662 F C 1.259 177.090 175.800 0.053 0.000 1.097 662 F CA -0.048 57.947 58.000 -0.009 0.000 1.330 662 F CB 0.216 39.212 39.000 -0.008 0.000 1.084 662 F HN 0.688 nan 8.300 nan 0.000 0.578 663 T N -3.104 111.630 114.554 0.300 0.000 2.771 663 T HA 0.149 4.499 4.350 0.000 0.000 0.290 663 T C 1.253 176.070 174.700 0.195 0.000 1.005 663 T CA -0.512 61.723 62.100 0.225 0.000 0.944 663 T CB 0.860 69.845 68.868 0.196 0.000 1.147 663 T HN 0.193 nan 8.240 nan 0.000 0.534 664 E N -0.135 120.091 120.200 0.044 0.000 2.152 664 E HA -0.003 4.347 4.350 0.000 0.000 0.192 664 E C -0.019 176.380 176.600 -0.336 0.000 0.983 664 E CA 0.868 57.155 56.400 -0.188 0.000 0.818 664 E CB 0.018 29.510 29.700 -0.347 0.000 0.758 664 E HN 0.660 nan 8.360 nan 0.000 0.467 665 H N -1.397 117.736 119.070 0.104 0.000 2.821 665 H HA 0.228 4.784 4.556 0.000 0.000 0.373 665 H C -0.804 174.197 175.328 -0.546 0.000 1.165 665 H CA -0.702 55.292 56.048 -0.089 0.000 1.154 665 H CB 1.843 31.559 29.762 -0.078 0.000 1.765 665 H HN -0.161 nan 8.280 nan 0.000 0.549 666 S N 2.739 117.962 115.700 -0.796 0.000 2.549 666 S HA 0.148 4.618 4.470 0.000 0.000 0.279 666 S C -2.079 172.266 174.600 -0.425 0.000 1.321 666 S CA -1.153 56.382 58.200 -1.108 0.000 1.054 666 S CB 0.077 62.836 63.200 -0.736 0.000 0.899 666 S HN 0.454 nan 8.310 nan 0.000 0.497 667 P HA 0.291 nan 4.420 nan 0.000 0.272 667 P C -2.782 174.461 177.300 -0.096 0.000 1.230 667 P CA -1.611 61.413 63.100 -0.127 0.000 0.788 667 P CB -0.794 30.869 31.700 -0.062 0.000 0.949 668 P HA 0.188 nan 4.420 nan 0.000 0.264 668 P C -0.686 176.598 177.300 -0.026 0.000 1.229 668 P CA 0.412 63.486 63.100 -0.043 0.000 0.780 668 P CB 0.063 31.744 31.700 -0.031 0.000 0.808 669 L N 6.399 127.608 121.223 -0.023 0.000 2.333 669 L HA 0.576 4.916 4.340 0.000 0.000 0.269 669 L C -1.958 174.917 176.870 0.009 0.000 1.010 669 L CA -2.128 52.710 54.840 -0.003 0.000 0.818 669 L CB 0.738 42.797 42.059 0.000 0.000 1.306 669 L HN 0.289 nan 8.230 nan 0.000 0.430 670 P HA 0.111 nan 4.420 nan 0.000 0.266 670 P C -2.289 175.044 177.300 0.056 0.000 1.193 670 P CA -0.917 62.215 63.100 0.053 0.000 0.770 670 P CB 0.015 31.762 31.700 0.079 0.000 0.836 671 P HA -0.157 nan 4.420 nan 0.000 0.217 671 P C 1.199 178.458 177.300 -0.069 0.000 1.148 671 P CA 1.468 64.543 63.100 -0.043 0.000 0.828 671 P CB -0.270 31.367 31.700 -0.105 0.000 0.783 672 Y N -0.248 120.049 120.300 -0.004 0.000 2.314 672 Y HA -0.073 4.478 4.550 0.000 0.000 0.293 672 Y C 1.373 177.272 175.900 -0.001 0.000 1.129 672 Y CA 0.993 59.091 58.100 -0.003 0.000 1.201 672 Y CB -1.398 37.061 38.460 -0.002 0.000 0.999 672 Y HN -0.078 nan 8.280 nan 0.000 0.541 673 T N 0.214 114.852 114.554 0.141 0.000 2.946 673 T HA 0.117 4.468 4.350 0.000 0.000 0.311 673 T C -2.122 172.610 174.700 0.053 0.000 1.063 673 T CA -1.526 60.625 62.100 0.084 0.000 1.139 673 T CB 0.679 69.582 68.868 0.058 0.000 0.994 673 T HN -0.071 nan 8.240 nan 0.000 0.547 674 P HA 0.297 nan 4.420 nan 0.000 0.272 674 P C -2.269 175.048 177.300 0.029 0.000 1.254 674 P CA -1.327 61.792 63.100 0.033 0.000 0.795 674 P CB -0.805 30.913 31.700 0.030 0.000 1.022 675 P HA 0.041 nan 4.420 nan 0.000 0.270 675 P C 0.034 177.362 177.300 0.045 0.000 1.221 675 P CA 0.180 63.299 63.100 0.031 0.000 0.788 675 P CB 0.050 31.764 31.700 0.023 0.000 0.904 676 T N -1.224 113.376 114.554 0.077 0.000 2.864 676 T HA 0.728 5.078 4.350 0.000 0.000 0.276 676 T C -0.554 174.200 174.700 0.089 0.000 1.006 676 T CA -0.842 61.333 62.100 0.125 0.000 0.970 676 T CB 0.654 69.674 68.868 0.253 0.000 1.420 676 T HN 0.319 nan 8.240 nan 0.000 0.601 677 L N -0.163 121.084 121.223 0.040 0.000 2.482 677 L HA 0.581 4.921 4.340 0.000 0.000 0.263 677 L C -1.210 175.320 176.870 -0.567 0.000 0.957 677 L CA -0.841 53.899 54.840 -0.167 0.000 0.836 677 L CB 2.265 44.231 42.059 -0.155 0.000 1.324 677 L HN 0.780 nan 8.230 nan 0.000 0.406 678 K N 4.665 124.698 120.400 -0.612 0.000 2.274 678 K HA 0.506 4.826 4.320 0.000 0.000 0.262 678 K C -0.429 175.839 176.600 -0.552 0.000 0.961 678 K CA -0.540 55.212 56.287 -0.891 0.000 0.833 678 K CB 1.205 33.315 32.500 -0.650 0.000 1.102 678 K HN 0.687 nan 8.250 nan 0.000 0.436 679 L N 4.335 125.165 121.223 -0.655 0.000 3.014 679 L HA 0.207 4.547 4.340 0.000 0.000 0.263 679 L C 1.777 178.504 176.870 -0.238 0.000 1.207 679 L CA -0.440 54.124 54.840 -0.460 0.000 1.017 679 L CB 0.125 41.807 42.059 -0.629 0.000 1.360 679 L HN 0.632 nan 8.230 nan 0.000 0.560 680 R N 2.313 122.689 120.500 -0.207 0.000 2.103 680 R HA -0.170 4.170 4.340 0.000 0.000 0.242 680 R C 1.520 177.829 176.300 0.016 0.000 1.142 680 R CA 1.987 58.075 56.100 -0.021 0.000 0.960 680 R CB -0.354 29.917 30.300 -0.048 0.000 0.858 680 R HN 0.587 nan 8.270 nan 0.000 0.439 681 N N 0.260 118.943 118.700 -0.029 0.000 2.567 681 N HA -0.106 4.634 4.740 0.000 0.000 0.195 681 N C 1.166 176.685 175.510 0.015 0.000 1.242 681 N CA 0.559 53.604 53.050 -0.008 0.000 0.884 681 N CB -0.235 38.236 38.487 -0.026 0.000 1.007 681 N HN 0.364 nan 8.380 nan 0.000 0.450 682 I N -0.843 119.753 120.570 0.044 0.000 4.160 682 I HA 0.267 4.437 4.170 0.000 0.000 0.325 682 I C -0.841 175.341 176.117 0.108 0.000 1.455 682 I CA -0.433 60.906 61.300 0.066 0.000 1.142 682 I CB 0.494 38.527 38.000 0.055 0.000 1.262 682 I HN -0.014 nan 8.210 nan 0.000 0.483 683 L N 1.059 122.356 121.223 0.124 0.000 2.309 683 L HA 0.468 4.808 4.340 0.000 0.000 0.282 683 L C -0.269 176.647 176.870 0.076 0.000 1.036 683 L CA -0.095 54.816 54.840 0.118 0.000 0.806 683 L CB 1.073 43.237 42.059 0.175 0.000 1.220 683 L HN -0.065 nan 8.230 nan 0.000 0.429 684 D N 4.228 124.677 120.400 0.081 0.000 2.359 684 D HA 0.110 4.750 4.640 0.000 0.000 0.250 684 D C 0.779 177.096 176.300 0.028 0.000 1.264 684 D CA 0.276 54.313 54.000 0.063 0.000 0.911 684 D CB 0.551 41.415 40.800 0.107 0.000 1.056 684 D HN 0.621 nan 8.370 nan 0.000 0.499 685 L N 1.981 123.205 121.223 0.001 0.000 2.554 685 L HA 0.063 4.403 4.340 0.000 0.000 0.226 685 L C 0.813 177.647 176.870 -0.060 0.000 1.137 685 L CA 0.335 55.165 54.840 -0.016 0.000 0.863 685 L CB 0.135 42.191 42.059 -0.006 0.000 0.985 685 L HN 0.204 nan 8.230 nan 0.000 0.451 686 S N 0.188 115.826 115.700 -0.103 0.000 2.272 686 S HA 0.286 4.756 4.470 0.000 0.000 0.207 686 S C -2.265 172.135 174.600 -0.334 0.000 1.336 686 S CA -0.890 57.185 58.200 -0.207 0.000 1.259 686 S CB 0.313 63.379 63.200 -0.224 0.000 1.130 686 S HN 0.053 nan 8.310 nan 0.000 0.444 687 P HA 0.320 nan 4.420 nan 0.000 0.274 687 P C -0.641 176.450 177.300 -0.349 0.000 1.237 687 P CA -0.421 62.537 63.100 -0.237 0.000 0.793 687 P CB 0.511 32.161 31.700 -0.084 0.000 0.977 688 F N -0.217 119.648 119.950 -0.143 0.000 2.384 688 F HA 0.339 4.866 4.527 0.000 0.000 0.338 688 F C 1.327 177.056 175.800 -0.119 0.000 1.103 688 F CA 0.462 58.378 58.000 -0.140 0.000 1.157 688 F CB 1.103 39.982 39.000 -0.202 0.000 1.167 688 F HN 0.108 nan 8.300 nan 0.000 0.529 689 T N 2.343 116.960 114.554 0.106 0.000 2.907 689 T HA 0.672 5.022 4.350 0.000 0.000 0.292 689 T C -1.339 173.395 174.700 0.057 0.000 1.043 689 T CA -0.648 61.482 62.100 0.050 0.000 1.003 689 T CB 2.208 71.087 68.868 0.019 0.000 1.084 689 T HN 0.377 nan 8.240 nan 0.000 0.483 690 V N 2.078 122.019 119.914 0.045 0.000 2.971 690 V HA 0.668 4.788 4.120 0.000 0.000 0.309 690 V C -0.052 176.064 176.094 0.037 0.000 1.130 690 V CA -0.745 61.581 62.300 0.042 0.000 0.964 690 V CB 2.627 34.481 31.823 0.053 0.000 1.029 690 V HN 1.144 nan 8.190 nan 0.000 0.427 691 T N 0.330 114.902 114.554 0.031 0.000 2.899 691 T HA 0.190 4.540 4.350 0.000 0.000 0.295 691 T C 0.931 175.661 174.700 0.050 0.000 1.033 691 T CA 0.221 62.343 62.100 0.035 0.000 1.084 691 T CB 0.941 69.820 68.868 0.019 0.000 0.979 691 T HN 0.840 nan 8.240 nan 0.000 0.532 692 D N 1.420 121.869 120.400 0.081 0.000 2.309 692 D HA -0.124 4.516 4.640 0.000 0.000 0.212 692 D C 1.364 177.695 176.300 0.053 0.000 0.968 692 D CA 0.850 54.892 54.000 0.071 0.000 0.882 692 D CB -0.311 40.545 40.800 0.095 0.000 0.918 692 D HN 0.615 nan 8.370 nan 0.000 0.503 693 L N 0.129 121.388 121.223 0.060 0.000 2.700 693 L HA 0.179 4.519 4.340 0.000 0.000 0.234 693 L C 0.276 177.160 176.870 0.024 0.000 1.156 693 L CA -0.171 54.694 54.840 0.042 0.000 0.946 693 L CB 0.181 42.272 42.059 0.054 0.000 1.216 693 L HN -0.216 nan 8.230 nan 0.000 0.493 694 T N 2.281 116.848 114.554 0.021 0.000 2.799 694 T HA 0.165 4.515 4.350 0.000 0.000 0.296 694 T C -2.298 172.403 174.700 0.003 0.000 0.947 694 T CA -0.976 61.133 62.100 0.014 0.000 1.141 694 T CB 0.610 69.489 68.868 0.019 0.000 0.891 694 T HN -0.110 nan 8.240 nan 0.000 0.533 695 P HA 0.071 nan 4.420 nan 0.000 0.264 695 P C 1.108 178.401 177.300 -0.012 0.000 1.183 695 P CA -0.196 62.904 63.100 0.000 0.000 0.763 695 P CB 0.419 32.126 31.700 0.010 0.000 0.807 696 M N 2.741 122.317 119.600 -0.040 0.000 2.213 696 M HA -0.160 4.320 4.480 0.000 0.000 0.263 696 M C 1.736 178.033 176.300 -0.006 0.000 1.062 696 M CA 1.783 57.028 55.300 -0.092 0.000 1.105 696 M CB -1.219 31.207 32.600 -0.290 0.000 1.385 696 M HN 0.502 nan 8.290 nan 0.000 0.417 697 E N -0.248 119.975 120.200 0.038 0.000 2.333 697 E HA -0.171 4.179 4.350 0.000 0.000 0.198 697 E C 1.736 178.353 176.600 0.029 0.000 1.007 697 E CA 1.139 57.567 56.400 0.047 0.000 0.845 697 E CB -0.375 29.350 29.700 0.042 0.000 0.766 697 E HN 0.529 nan 8.360 nan 0.000 0.507 698 I N 0.645 121.228 120.570 0.023 0.000 2.731 698 I HA -0.108 4.062 4.170 0.000 0.000 0.260 698 I C 2.213 178.354 176.117 0.040 0.000 1.138 698 I CA 0.152 61.465 61.300 0.022 0.000 1.461 698 I CB 0.125 38.135 38.000 0.015 0.000 1.128 698 I HN 0.002 nan 8.210 nan 0.000 0.438 699 V N 0.894 120.837 119.914 0.048 0.000 2.295 699 V HA -0.233 3.887 4.120 0.000 0.000 0.246 699 V C 2.520 178.733 176.094 0.198 0.000 1.049 699 V CA 1.599 63.969 62.300 0.117 0.000 1.024 699 V CB -0.609 31.252 31.823 0.063 0.000 0.648 699 V HN 0.215 nan 8.190 nan 0.000 0.447 700 V N 0.550 120.512 119.914 0.079 0.000 2.332 700 V HA -0.312 3.808 4.120 0.000 0.000 0.248 700 V C 2.398 178.555 176.094 0.104 0.000 1.055 700 V CA 2.445 64.788 62.300 0.072 0.000 1.038 700 V CB -0.757 31.094 31.823 0.048 0.000 0.651 700 V HN 0.618 nan 8.190 nan 0.000 0.450 701 D N 0.099 120.536 120.400 0.062 0.000 2.123 701 D HA -0.169 4.471 4.640 0.000 0.000 0.196 701 D C 1.909 178.218 176.300 0.015 0.000 0.992 701 D CA 1.559 55.575 54.000 0.028 0.000 0.833 701 D CB -0.186 40.620 40.800 0.010 0.000 0.954 701 D HN 0.473 nan 8.370 nan 0.000 0.455 702 I N -0.742 119.840 120.570 0.020 0.000 2.439 702 I HA -0.187 3.983 4.170 0.000 0.000 0.251 702 I C 1.822 177.854 176.117 -0.143 0.000 1.139 702 I CA 0.388 61.638 61.300 -0.083 0.000 1.438 702 I CB -0.237 37.695 38.000 -0.114 0.000 1.085 702 I HN -0.031 nan 8.210 nan 0.000 0.427 703 F N 1.004 120.875 119.950 -0.133 0.000 2.186 703 F HA -0.160 4.367 4.527 0.000 0.000 0.299 703 F C 2.746 178.481 175.800 -0.108 0.000 1.090 703 F CA 1.492 59.416 58.000 -0.127 0.000 1.307 703 F CB -0.334 38.617 39.000 -0.082 0.000 1.019 703 F HN -0.069 nan 8.300 nan 0.000 0.489 704 R N 0.758 121.313 120.500 0.092 0.000 2.062 704 R HA -0.108 4.233 4.340 0.000 0.000 0.229 704 R C 2.015 178.298 176.300 -0.029 0.000 1.128 704 R CA 1.427 57.544 56.100 0.027 0.000 0.960 704 R CB -0.196 30.114 30.300 0.018 0.000 0.855 704 R HN 0.153 nan 8.270 nan 0.000 0.432 705 K N 0.086 120.454 120.400 -0.055 0.000 2.217 705 K HA -0.017 4.303 4.320 0.000 0.000 0.202 705 K C 1.791 178.321 176.600 -0.115 0.000 1.051 705 K CA 0.954 57.197 56.287 -0.074 0.000 0.952 705 K CB 0.182 32.640 32.500 -0.070 0.000 0.736 705 K HN 0.269 nan 8.250 nan 0.000 0.453 706 L N -1.064 120.044 121.223 -0.193 0.000 2.638 706 L HA 0.214 4.554 4.340 0.000 0.000 0.232 706 L C 0.675 177.408 176.870 -0.229 0.000 1.099 706 L CA -0.017 54.661 54.840 -0.270 0.000 0.883 706 L CB 0.565 42.295 42.059 -0.548 0.000 1.136 706 L HN 0.267 nan 8.230 nan 0.000 0.492 707 G N 2.050 110.745 108.800 -0.175 0.000 2.324 707 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 707 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 707 G C -0.041 174.770 174.900 -0.149 0.000 1.079 707 G CA -0.173 44.865 45.100 -0.103 0.000 1.026 707 G HN 0.184 nan 8.290 nan 0.000 0.506 708 L N -0.881 120.163 121.223 -0.298 0.000 2.397 708 L HA 0.373 4.713 4.340 0.000 0.000 0.271 708 L C 1.972 178.761 176.870 -0.135 0.000 1.148 708 L CA -0.616 53.972 54.840 -0.420 0.000 0.825 708 L CB 0.664 42.083 42.059 -1.066 0.000 1.117 708 L HN 0.266 nan 8.230 nan 0.000 0.456 709 R N 0.943 121.395 120.500 -0.079 0.000 2.173 709 R HA 0.033 4.373 4.340 0.000 0.000 0.208 709 R C 0.023 176.372 176.300 0.082 0.000 1.035 709 R CA 0.488 56.609 56.100 0.034 0.000 1.004 709 R CB 0.252 30.559 30.300 0.011 0.000 0.917 709 R HN 0.676 nan 8.270 nan 0.000 0.462 710 Q N -0.715 119.051 119.800 -0.057 0.000 2.633 710 Q HA 0.243 4.583 4.340 0.000 0.000 0.289 710 Q C -1.664 174.239 176.000 -0.161 0.000 0.940 710 Q CA -0.863 54.928 55.803 -0.019 0.000 0.785 710 Q CB 1.462 30.080 28.738 -0.199 0.000 1.467 710 Q HN 0.039 nan 8.270 nan 0.000 0.401 711 C N 1.788 121.095 119.300 0.010 0.000 2.608 711 C HA 0.691 5.152 4.460 0.000 0.000 0.325 711 C C -0.958 174.038 174.990 0.010 0.000 1.147 711 C CA -0.482 58.521 59.018 -0.025 0.000 1.359 711 C CB 0.496 28.264 27.740 0.046 0.000 1.912 711 C HN 0.774 nan 8.230 nan 0.000 0.466 712 L N 5.675 126.887 121.223 -0.018 0.000 2.312 712 L HA 0.619 4.959 4.340 0.000 0.000 0.281 712 L C -0.151 176.738 176.870 0.030 0.000 1.070 712 L CA -0.432 54.412 54.840 0.008 0.000 0.805 712 L CB 1.372 43.438 42.059 0.012 0.000 1.174 712 L HN 0.415 nan 8.230 nan 0.000 0.434 713 V N 1.286 121.221 119.914 0.034 0.000 2.394 713 V HA 0.531 4.651 4.120 0.000 0.000 0.282 713 V C 0.343 176.464 176.094 0.045 0.000 1.031 713 V CA -0.510 61.814 62.300 0.039 0.000 0.881 713 V CB 1.331 33.175 31.823 0.034 0.000 0.982 713 V HN 0.921 nan 8.190 nan 0.000 0.451 714 T N 0.804 115.389 114.554 0.052 0.000 2.930 714 T HA 0.693 5.044 4.350 0.000 0.000 0.290 714 T C -0.929 173.835 174.700 0.107 0.000 1.052 714 T CA -0.732 61.406 62.100 0.063 0.000 1.017 714 T CB 1.974 70.864 68.868 0.035 0.000 1.137 714 T HN 0.802 nan 8.240 nan 0.000 0.511 715 H N 0.702 119.776 119.070 0.006 0.000 3.013 715 H HA 0.424 4.980 4.556 0.000 0.000 0.326 715 H C -0.248 175.083 175.328 0.005 0.000 0.973 715 H CA -0.250 55.801 56.048 0.005 0.000 1.369 715 H CB 0.191 29.955 29.762 0.005 0.000 1.598 715 H HN 0.727 nan 8.280 nan 0.000 0.518 716 N N 4.088 122.560 118.700 -0.380 0.000 2.714 716 N HA -0.193 4.547 4.740 0.000 0.000 0.252 716 N C 1.035 176.494 175.510 -0.085 0.000 1.014 716 N CA 1.786 54.685 53.050 -0.251 0.000 0.735 716 N CB -1.291 37.015 38.487 -0.301 0.000 0.924 716 N HN 1.184 nan 8.380 nan 0.000 0.540 717 G N -1.407 107.364 108.800 -0.049 0.000 2.195 717 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 717 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 717 G C 0.016 174.922 174.900 0.009 0.000 0.984 717 G CA 0.349 45.440 45.100 -0.016 0.000 0.633 717 G HN 0.552 nan 8.290 nan 0.000 0.525 718 R N -0.132 120.387 120.500 0.030 0.000 2.387 718 R HA 0.581 4.921 4.340 0.000 0.000 0.314 718 R C -0.021 176.311 176.300 0.054 0.000 0.958 718 R CA -0.998 55.129 56.100 0.046 0.000 0.846 718 R CB 1.929 32.266 30.300 0.062 0.000 1.147 718 R HN 0.216 nan 8.270 nan 0.000 0.447 719 L N 3.519 124.766 121.223 0.039 0.000 2.540 719 L HA -0.039 4.301 4.340 0.000 0.000 0.276 719 L C 0.114 177.009 176.870 0.041 0.000 1.212 719 L CA 0.952 55.815 54.840 0.039 0.000 0.893 719 L CB 0.295 42.373 42.059 0.033 0.000 1.138 719 L HN 0.793 nan 8.230 nan 0.000 0.491 720 L N 3.321 124.569 121.223 0.041 0.000 2.638 720 L HA 0.536 4.876 4.340 0.000 0.000 0.195 720 L C 0.867 177.748 176.870 0.018 0.000 1.065 720 L CA 0.573 55.431 54.840 0.031 0.000 0.859 720 L CB 0.518 42.600 42.059 0.038 0.000 1.269 720 L HN 0.800 nan 8.230 nan 0.000 0.484 721 G N -0.705 108.107 108.800 0.020 0.000 2.870 721 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 721 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 721 G C -1.985 172.923 174.900 0.013 0.000 1.324 721 G CA -0.346 44.759 45.100 0.009 0.000 0.808 721 G HN -0.036 nan 8.290 nan 0.000 0.535 722 I N -0.354 120.218 120.570 0.003 0.000 2.656 722 I HA 0.587 4.757 4.170 0.000 0.000 0.292 722 I C -1.484 174.639 176.117 0.010 0.000 1.144 722 I CA -1.193 60.112 61.300 0.009 0.000 1.038 722 I CB 2.069 40.073 38.000 0.007 0.000 1.244 722 I HN 0.355 nan 8.210 nan 0.000 0.420 723 I N 6.760 127.354 120.570 0.040 0.000 2.382 723 I HA 0.282 4.452 4.170 0.000 0.000 0.285 723 I C 0.403 176.587 176.117 0.111 0.000 1.007 723 I CA -0.393 60.931 61.300 0.039 0.000 1.142 723 I CB 1.913 39.932 38.000 0.033 0.000 1.289 723 I HN 0.577 nan 8.210 nan 0.000 0.453 724 T N 1.276 115.855 114.554 0.042 0.000 2.810 724 T HA 0.242 4.592 4.350 0.000 0.000 0.277 724 T C 1.043 175.762 174.700 0.031 0.000 0.973 724 T CA -0.591 61.559 62.100 0.084 0.000 0.949 724 T CB 1.621 70.521 68.868 0.053 0.000 1.075 724 T HN 0.582 nan 8.240 nan 0.000 0.537 725 K N 0.023 120.495 120.400 0.120 0.000 2.148 725 K HA -0.061 4.259 4.320 0.000 0.000 0.204 725 K C 2.281 178.845 176.600 -0.059 0.000 1.050 725 K CA 1.106 57.428 56.287 0.059 0.000 0.942 725 K CB -0.139 32.446 32.500 0.141 0.000 0.724 725 K HN 0.629 nan 8.250 nan 0.000 0.446 726 K N 0.339 120.727 120.400 -0.020 0.000 2.155 726 K HA -0.124 4.196 4.320 0.000 0.000 0.203 726 K C 1.147 177.719 176.600 -0.046 0.000 1.052 726 K CA 1.553 57.828 56.287 -0.021 0.000 0.948 726 K CB 0.148 32.653 32.500 0.008 0.000 0.728 726 K HN 0.132 nan 8.250 nan 0.000 0.448 727 D N 0.304 120.660 120.400 -0.072 0.000 2.144 727 D HA -0.133 4.507 4.640 0.000 0.000 0.200 727 D C 1.882 178.112 176.300 -0.118 0.000 0.978 727 D CA 0.908 54.859 54.000 -0.081 0.000 0.833 727 D CB -0.083 40.664 40.800 -0.088 0.000 0.961 727 D HN 0.019 nan 8.370 nan 0.000 0.470 728 V N 1.098 120.862 119.914 -0.250 0.000 2.358 728 V HA -0.199 3.921 4.120 0.000 0.000 0.246 728 V C 2.633 178.679 176.094 -0.079 0.000 1.047 728 V CA 1.074 63.213 62.300 -0.268 0.000 1.035 728 V CB -0.476 30.991 31.823 -0.593 0.000 0.658 728 V HN 0.183 nan 8.190 nan 0.000 0.452 729 L N -0.502 120.678 121.223 -0.072 0.000 2.046 729 L HA -0.186 4.154 4.340 0.000 0.000 0.208 729 L C 2.557 179.425 176.870 -0.004 0.000 1.077 729 L CA 1.670 56.499 54.840 -0.019 0.000 0.747 729 L CB -0.628 41.423 42.059 -0.014 0.000 0.896 729 L HN 0.261 nan 8.230 nan 0.000 0.432 730 K N -1.013 119.384 120.400 -0.004 0.000 2.211 730 K HA -0.211 4.109 4.320 0.000 0.000 0.203 730 K C 2.033 178.647 176.600 0.024 0.000 1.050 730 K CA 1.172 57.461 56.287 0.003 0.000 0.945 730 K CB -0.151 32.353 32.500 0.006 0.000 0.732 730 K HN 0.312 nan 8.250 nan 0.000 0.451 731 H N 0.563 119.601 119.070 -0.053 0.000 2.482 731 H HA 0.111 4.667 4.556 0.000 0.000 0.286 731 H C 1.641 176.962 175.328 -0.011 0.000 1.017 731 H CA 0.933 56.957 56.048 -0.040 0.000 1.322 731 H CB 0.139 29.865 29.762 -0.060 0.000 1.426 731 H HN 0.052 nan 8.280 nan 0.000 0.546 732 I N 0.042 120.585 120.570 -0.045 0.000 2.439 732 I HA -0.142 4.028 4.170 0.000 0.000 0.251 732 I C 2.475 178.548 176.117 -0.073 0.000 1.139 732 I CA 0.877 62.173 61.300 -0.008 0.000 1.438 732 I CB -0.298 37.766 38.000 0.105 0.000 1.085 732 I HN 0.404 nan 8.210 nan 0.000 0.427 733 A N 0.444 123.205 122.820 -0.098 0.000 2.015 733 A HA -0.250 4.070 4.320 0.000 0.000 0.219 733 A C 2.214 179.689 177.584 -0.181 0.000 1.163 733 A CA 1.653 53.602 52.037 -0.147 0.000 0.646 733 A CB -0.484 18.461 19.000 -0.092 0.000 0.806 733 A HN 0.463 nan 8.150 nan 0.000 0.448 734 Q N 0.593 120.289 119.800 -0.174 0.000 2.096 734 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 734 Q C 1.161 177.050 176.000 -0.185 0.000 0.982 734 Q CA 1.942 57.644 55.803 -0.168 0.000 0.850 734 Q CB -0.535 28.094 28.738 -0.183 0.000 0.901 734 Q HN 0.768 nan 8.270 nan 0.000 0.422 744 L N -0.255 121.012 121.223 0.073 0.000 2.599 744 L HA 0.539 4.879 4.340 0.000 0.000 0.230 744 L C 2.258 179.173 176.870 0.075 0.000 1.141 744 L CA 1.976 56.849 54.840 0.054 0.000 0.877 744 L CB -1.710 40.375 42.059 0.042 0.000 1.009 744 L HN 1.164 nan 8.230 nan 0.000 0.447 745 F N 1.717 121.648 119.950 -0.031 0.000 2.163 745 F HA -0.037 4.490 4.527 0.000 0.000 0.297 745 F C 2.392 178.176 175.800 -0.026 0.000 1.094 745 F CA 1.808 59.784 58.000 -0.039 0.000 1.290 745 F CB -0.841 38.130 39.000 -0.048 0.000 1.017 745 F HN 0.308 nan 8.300 nan 0.000 0.483 746 N N 0.432 118.995 118.700 -0.229 0.000 2.396 746 N HA -0.044 4.696 4.740 0.000 0.000 0.180 746 N C 1.661 177.033 175.510 -0.230 0.000 1.028 746 N CA 1.397 54.254 53.050 -0.322 0.000 0.893 746 N CB -1.249 37.190 38.487 -0.081 0.000 0.967 746 N HN 0.605 nan 8.380 nan 0.000 0.440 747 E N -1.057 119.058 120.200 -0.142 0.000 2.204 747 E HA 0.258 4.608 4.350 0.000 0.000 0.194 747 E C 1.390 177.922 176.600 -0.112 0.000 0.989 747 E CA 0.996 57.339 56.400 -0.094 0.000 0.824 747 E CB -1.265 28.408 29.700 -0.046 0.000 0.756 747 E HN 1.152 nan 8.360 nan 0.000 0.477 748 F N 0.190 120.044 119.950 -0.160 0.000 2.980 748 F HA 0.710 5.238 4.527 0.000 0.000 0.299 748 F C 0.581 176.267 175.800 -0.191 0.000 1.211 748 F CA -0.030 57.889 58.000 -0.136 0.000 1.328 748 F CB -0.823 38.123 39.000 -0.091 0.000 1.154 748 F HN 0.638 nan 8.300 nan 0.000 0.528 749 L N 0.000 121.112 121.223 -0.186 0.000 2.949 749 L HA 0.000 4.340 4.340 0.000 0.000 0.249 749 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 749 L CB 0.000 41.910 42.059 -0.248 0.000 0.961 749 L HN 0.000 nan 8.230 nan 0.000 0.502