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 2pfi_1_A DATA FIRST_RESID 542 DATA SEQUENCE SHHVRVEHFM NHSITTLAKD TPLEEVVKVV TSTDVTEYPL VESTESQILV DATA SEQUENCE GIVQRAQLVQ ALQAXXXXXX XGHQQCLQDI LARGCPTEPV TLTLFSETTL DATA SEQUENCE HQAQNLFKLL NLQSLFVTSR GRAVGCVSWV EMKKAISNLT NPPAPKEFLE DATA SEQUENCE VL 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 542 S HA 0.000 nan 4.470 nan 0.000 0.327 542 S C 0.000 174.509 174.600 -0.152 0.000 1.055 542 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 542 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 543 H N 1.010 120.016 119.070 -0.108 0.000 2.544 543 H HA 0.273 4.830 4.556 0.001 0.000 0.269 543 H C 1.146 176.327 175.328 -0.246 0.000 0.970 543 H CA 1.151 57.060 56.048 -0.233 0.000 1.219 543 H CB 0.012 29.518 29.762 -0.427 0.000 1.421 543 H HN 0.549 nan 8.280 nan 0.000 0.555 544 H N -0.412 118.756 119.070 0.162 0.000 2.654 544 H HA 0.169 4.726 4.556 0.001 0.000 0.264 544 H C 0.479 175.911 175.328 0.173 0.000 0.954 544 H CA 0.086 56.218 56.048 0.140 0.000 1.199 544 H CB 0.949 30.768 29.762 0.096 0.000 1.446 544 H HN -0.044 nan 8.280 nan 0.000 0.516 545 V N 3.134 123.203 119.914 0.257 0.000 2.498 545 V HA 0.211 4.332 4.120 0.002 0.000 0.279 545 V C 0.540 176.884 176.094 0.418 0.000 1.048 545 V CA -0.336 62.160 62.300 0.327 0.000 0.967 545 V CB 1.488 33.429 31.823 0.197 0.000 0.988 545 V HN 0.189 nan 8.190 nan 0.000 0.473 546 R N 2.799 123.646 120.500 0.578 0.000 2.787 546 R HA 0.497 4.838 4.340 0.002 0.000 0.271 546 R C 0.809 177.133 176.300 0.039 0.000 0.993 546 R CA -0.897 55.331 56.100 0.214 0.000 0.993 546 R CB 1.701 31.988 30.300 -0.022 0.000 1.155 546 R HN 0.410 nan 8.270 nan 0.000 0.486 547 V N 1.829 121.621 119.914 -0.203 0.000 2.324 547 V HA -0.303 3.818 4.120 0.002 0.000 0.250 547 V C 2.198 177.855 176.094 -0.727 0.000 1.060 547 V CA 2.414 64.248 62.300 -0.776 0.000 1.042 547 V CB -0.785 30.773 31.823 -0.442 0.000 0.650 547 V HN 0.865 nan 8.190 nan 0.000 0.450 548 E N -0.994 118.960 120.200 -0.410 0.000 2.333 548 E HA -0.268 4.083 4.350 0.002 0.000 0.198 548 E C 1.866 178.342 176.600 -0.206 0.000 1.007 548 E CA 1.490 57.700 56.400 -0.317 0.000 0.845 548 E CB -0.398 29.158 29.700 -0.241 0.000 0.766 548 E HN 0.695 nan 8.360 nan 0.000 0.507 549 H N 0.009 119.033 119.070 -0.077 0.000 2.436 549 H HA -0.024 4.533 4.556 0.002 0.000 0.294 549 H C 1.376 176.794 175.328 0.150 0.000 1.048 549 H CA 1.432 57.530 56.048 0.083 0.000 1.353 549 H CB 0.040 29.912 29.762 0.183 0.000 1.414 549 H HN 0.535 nan 8.280 nan 0.000 0.536 550 F N -0.603 119.422 119.950 0.125 0.000 2.746 550 F HA 0.280 4.808 4.527 0.002 0.000 0.320 550 F C 0.777 176.574 175.800 -0.005 0.000 1.097 550 F CA -0.861 57.175 58.000 0.059 0.000 1.195 550 F CB -0.396 38.617 39.000 0.023 0.000 1.056 550 F HN -0.194 nan 8.300 nan 0.000 0.562 551 M N 1.146 120.516 119.600 -0.383 0.000 2.240 551 M HA 0.226 4.707 4.480 0.002 0.000 0.317 551 M C -0.111 176.084 176.300 -0.176 0.000 1.087 551 M CA -0.027 55.073 55.300 -0.334 0.000 1.176 551 M CB 0.287 32.604 32.600 -0.471 0.000 1.439 551 M HN 0.106 nan 8.290 nan 0.000 0.452 552 N N 0.715 119.347 118.700 -0.113 0.000 2.422 552 N HA 0.127 4.868 4.740 0.002 0.000 0.264 552 N C 0.118 175.588 175.510 -0.067 0.000 1.063 552 N CA -0.066 52.976 53.050 -0.013 0.000 0.959 552 N CB 0.344 38.841 38.487 0.017 0.000 1.087 552 N HN 0.681 nan 8.380 nan 0.000 0.483 553 H N 1.065 120.144 119.070 0.015 0.000 2.551 553 H HA 0.089 4.646 4.556 0.001 0.000 0.266 553 H C 0.109 175.455 175.328 0.029 0.000 0.964 553 H CA 0.303 56.359 56.048 0.015 0.000 1.180 553 H CB 0.612 30.379 29.762 0.008 0.000 1.408 553 H HN 0.391 nan 8.280 nan 0.000 0.563 554 S N 2.362 118.150 115.700 0.147 0.000 3.864 554 S HA 0.133 4.604 4.470 0.002 0.000 0.202 554 S C 0.783 175.439 174.600 0.094 0.000 1.402 554 S CA -0.199 58.065 58.200 0.106 0.000 1.072 554 S CB -1.264 61.989 63.200 0.089 0.000 1.383 554 S HN 0.307 nan 8.310 nan 0.000 0.458 555 I N -1.863 118.767 120.570 0.101 0.000 2.648 555 I HA 0.664 4.835 4.170 0.002 0.000 0.304 555 I C -0.429 175.752 176.117 0.106 0.000 1.009 555 I CA -0.654 60.716 61.300 0.117 0.000 1.114 555 I CB 2.087 40.171 38.000 0.141 0.000 1.293 555 I HN -0.175 nan 8.210 nan 0.000 0.449 556 T N 2.839 117.476 114.554 0.139 0.000 2.833 556 T HA 0.374 4.725 4.350 0.002 0.000 0.297 556 T C 0.049 174.827 174.700 0.130 0.000 1.015 556 T CA -0.521 61.657 62.100 0.129 0.000 0.963 556 T CB 1.041 70.007 68.868 0.164 0.000 0.955 556 T HN 0.881 nan 8.240 nan 0.000 0.449 557 T N 2.114 116.693 114.554 0.042 0.000 2.904 557 T HA 0.720 5.070 4.350 0.002 0.000 0.290 557 T C -0.125 174.561 174.700 -0.023 0.000 1.018 557 T CA -0.862 61.234 62.100 -0.008 0.000 1.075 557 T CB 0.556 69.393 68.868 -0.052 0.000 0.986 557 T HN 0.375 nan 8.240 nan 0.000 0.523 558 L N 1.658 122.852 121.223 -0.048 0.000 2.362 558 L HA 0.698 5.039 4.340 0.002 0.000 0.275 558 L C 0.254 177.087 176.870 -0.063 0.000 0.998 558 L CA -1.227 53.566 54.840 -0.079 0.000 0.820 558 L CB 1.736 43.715 42.059 -0.132 0.000 1.270 558 L HN 0.984 nan 8.230 nan 0.000 0.415 559 A N 2.669 125.456 122.820 -0.054 0.000 2.311 559 A HA 0.487 4.808 4.320 0.002 0.000 0.334 559 A C 0.720 178.282 177.584 -0.036 0.000 1.139 559 A CA -0.569 51.443 52.037 -0.043 0.000 0.830 559 A CB 1.070 20.049 19.000 -0.034 0.000 1.234 559 A HN 0.851 nan 8.150 nan 0.000 0.483 560 K N 0.159 120.542 120.400 -0.029 0.000 2.147 560 K HA -0.134 4.187 4.320 0.002 0.000 0.205 560 K C 0.233 176.825 176.600 -0.013 0.000 1.049 560 K CA 1.718 57.993 56.287 -0.020 0.000 0.936 560 K CB 0.008 32.498 32.500 -0.016 0.000 0.722 560 K HN 0.829 nan 8.250 nan 0.000 0.446 561 D N -0.167 120.225 120.400 -0.014 0.000 2.358 561 D HA -0.020 4.621 4.640 0.002 0.000 0.224 561 D C -0.319 175.974 176.300 -0.010 0.000 1.123 561 D CA -0.035 53.962 54.000 -0.006 0.000 0.833 561 D CB -0.120 40.677 40.800 -0.005 0.000 0.946 561 D HN -0.239 nan 8.370 nan 0.000 0.505 562 T N 4.071 118.613 114.554 -0.021 0.000 2.779 562 T HA 0.216 4.567 4.350 0.002 0.000 0.296 562 T C -2.327 172.357 174.700 -0.027 0.000 0.938 562 T CA -0.985 61.097 62.100 -0.029 0.000 1.119 562 T CB 1.292 70.132 68.868 -0.047 0.000 0.891 562 T HN 0.166 nan 8.240 nan 0.000 0.526 563 P HA 0.078 nan 4.420 nan 0.000 0.267 563 P C 0.972 178.251 177.300 -0.035 0.000 1.200 563 P CA -0.192 62.894 63.100 -0.024 0.000 0.772 563 P CB 0.834 32.522 31.700 -0.021 0.000 0.855 564 L N 1.233 122.434 121.223 -0.037 0.000 2.127 564 L HA -0.213 4.128 4.340 0.002 0.000 0.211 564 L C 2.417 179.262 176.870 -0.042 0.000 1.089 564 L CA 1.709 56.523 54.840 -0.043 0.000 0.757 564 L CB -0.729 41.305 42.059 -0.042 0.000 0.899 564 L HN 0.380 nan 8.230 nan 0.000 0.434 565 E N 0.185 120.363 120.200 -0.036 0.000 2.085 565 E HA -0.270 4.081 4.350 0.002 0.000 0.194 565 E C 2.018 178.597 176.600 -0.033 0.000 0.994 565 E CA 1.330 57.711 56.400 -0.031 0.000 0.801 565 E CB 0.023 29.708 29.700 -0.026 0.000 0.743 565 E HN 0.310 nan 8.360 nan 0.000 0.453 566 E N -0.356 119.822 120.200 -0.036 0.000 2.107 566 E HA -0.103 4.248 4.350 0.002 0.000 0.191 566 E C 1.849 178.414 176.600 -0.059 0.000 0.982 566 E CA 0.816 57.192 56.400 -0.040 0.000 0.809 566 E CB -0.086 29.592 29.700 -0.036 0.000 0.756 566 E HN 0.100 nan 8.360 nan 0.000 0.459 567 V N -0.111 119.759 119.914 -0.073 0.000 2.343 567 V HA -0.248 3.872 4.120 0.002 0.000 0.247 567 V C 2.372 178.405 176.094 -0.102 0.000 1.051 567 V CA 1.594 63.828 62.300 -0.111 0.000 1.036 567 V CB -0.465 31.294 31.823 -0.105 0.000 0.654 567 V HN 0.192 nan 8.190 nan 0.000 0.451 568 V N -0.445 119.430 119.914 -0.065 0.000 2.343 568 V HA -0.275 3.846 4.120 0.002 0.000 0.247 568 V C 2.506 178.579 176.094 -0.035 0.000 1.051 568 V CA 2.045 64.318 62.300 -0.045 0.000 1.036 568 V CB -0.672 31.133 31.823 -0.030 0.000 0.654 568 V HN 0.459 nan 8.190 nan 0.000 0.451 569 K N -0.059 120.321 120.400 -0.032 0.000 2.063 569 K HA -0.125 4.196 4.320 0.002 0.000 0.208 569 K C 1.942 178.534 176.600 -0.015 0.000 1.048 569 K CA 1.298 57.574 56.287 -0.018 0.000 0.928 569 K CB -0.827 31.664 32.500 -0.016 0.000 0.713 569 K HN 0.327 nan 8.250 nan 0.000 0.442 570 V N 0.084 119.973 119.914 -0.042 0.000 2.261 570 V HA -0.236 3.885 4.120 0.002 0.000 0.246 570 V C 2.156 178.246 176.094 -0.008 0.000 1.047 570 V CA 1.645 63.921 62.300 -0.040 0.000 1.015 570 V CB -0.421 31.324 31.823 -0.130 0.000 0.642 570 V HN 0.057 nan 8.190 nan 0.000 0.446 571 V N 0.993 120.869 119.914 -0.063 0.000 2.287 571 V HA -0.281 3.840 4.120 0.002 0.000 0.248 571 V C 2.803 178.939 176.094 0.071 0.000 1.053 571 V CA 2.658 64.972 62.300 0.022 0.000 1.027 571 V CB -1.272 30.538 31.823 -0.022 0.000 0.646 571 V HN 0.846 nan 8.190 nan 0.000 0.447 572 T N -1.369 113.205 114.554 0.033 0.000 2.962 572 T HA -0.114 4.236 4.350 0.002 0.000 0.270 572 T C 1.583 176.310 174.700 0.045 0.000 1.088 572 T CA 1.404 63.526 62.100 0.036 0.000 1.127 572 T CB -0.368 68.511 68.868 0.019 0.000 0.883 572 T HN 0.611 nan 8.240 nan 0.000 0.493 573 S N 0.743 116.474 115.700 0.051 0.000 2.557 573 S HA 0.267 4.738 4.470 0.002 0.000 0.223 573 S C 0.720 175.365 174.600 0.076 0.000 0.969 573 S CA -0.199 58.034 58.200 0.054 0.000 0.927 573 S CB -0.317 62.909 63.200 0.043 0.000 0.806 573 S HN 0.787 nan 8.310 nan 0.000 0.489 574 T N -0.677 113.941 114.554 0.107 0.000 2.888 574 T HA 0.609 4.960 4.350 0.002 0.000 0.288 574 T C -0.834 173.925 174.700 0.099 0.000 1.063 574 T CA -0.313 61.861 62.100 0.124 0.000 1.010 574 T CB 1.923 70.926 68.868 0.225 0.000 1.214 574 T HN 0.151 nan 8.240 nan 0.000 0.533 575 D N -0.270 120.165 120.400 0.058 0.000 2.692 575 D HA 0.154 4.795 4.640 0.002 0.000 0.290 575 D C 0.451 176.741 176.300 -0.016 0.000 1.455 575 D CA -0.284 53.734 54.000 0.030 0.000 0.796 575 D CB -0.251 40.565 40.800 0.026 0.000 1.131 575 D HN 0.603 nan 8.370 nan 0.000 0.467 576 V N -0.960 118.907 119.914 -0.079 0.000 2.904 576 V HA 0.524 4.644 4.120 0.002 0.000 0.305 576 V C 1.628 177.598 176.094 -0.207 0.000 1.067 576 V CA 0.126 62.320 62.300 -0.176 0.000 1.044 576 V CB 1.041 32.684 31.823 -0.300 0.000 1.050 576 V HN 0.130 nan 8.190 nan 0.000 0.475 577 T N -1.002 113.458 114.554 -0.157 0.000 3.067 577 T HA 0.199 4.550 4.350 0.002 0.000 0.257 577 T C 0.366 175.000 174.700 -0.110 0.000 1.105 577 T CA 0.777 62.820 62.100 -0.095 0.000 1.104 577 T CB -0.507 68.331 68.868 -0.050 0.000 0.925 577 T HN 1.081 nan 8.240 nan 0.000 0.498 578 E N -0.613 119.452 120.200 -0.225 0.000 2.412 578 E HA 0.530 4.881 4.350 0.002 0.000 0.279 578 E C -2.002 174.437 176.600 -0.269 0.000 0.984 578 E CA -1.283 55.046 56.400 -0.118 0.000 0.788 578 E CB 0.979 30.709 29.700 0.050 0.000 1.277 578 E HN 0.262 nan 8.360 nan 0.000 0.455 579 Y N 0.007 120.379 120.300 0.120 0.000 2.499 579 Y HA 0.460 5.011 4.550 0.002 0.000 0.347 579 Y C -2.379 173.453 175.900 -0.114 0.000 0.987 579 Y CA -2.548 55.584 58.100 0.053 0.000 1.044 579 Y CB 2.100 40.562 38.460 0.003 0.000 1.245 579 Y HN 0.342 nan 8.280 nan 0.000 0.461 580 P HA 0.138 nan 4.420 nan 0.000 0.281 580 P C -0.979 176.190 177.300 -0.218 0.000 1.252 580 P CA -0.189 62.572 63.100 -0.565 0.000 0.778 580 P CB 1.629 32.708 31.700 -1.035 0.000 0.895 581 L N 6.055 127.182 121.223 -0.159 0.000 2.289 581 L HA 0.407 4.748 4.340 0.002 0.000 0.285 581 L C -0.324 176.487 176.870 -0.099 0.000 1.049 581 L CA -0.552 54.234 54.840 -0.090 0.000 0.804 581 L CB 1.224 43.252 42.059 -0.050 0.000 1.195 581 L HN 0.268 nan 8.230 nan 0.000 0.428 582 V N 1.707 121.574 119.914 -0.078 0.000 2.815 582 V HA 0.614 4.735 4.120 0.002 0.000 0.314 582 V C 0.888 176.955 176.094 -0.045 0.000 1.064 582 V CA -0.630 61.629 62.300 -0.067 0.000 0.952 582 V CB 1.630 33.413 31.823 -0.067 0.000 1.020 582 V HN 0.815 nan 8.190 nan 0.000 0.439 583 E N 2.524 122.702 120.200 -0.037 0.000 2.058 583 E HA -0.059 4.292 4.350 0.002 0.000 0.194 583 E C 0.834 177.420 176.600 -0.023 0.000 0.997 583 E CA 1.830 58.214 56.400 -0.026 0.000 0.801 583 E CB -0.030 29.657 29.700 -0.021 0.000 0.746 583 E HN 1.196 nan 8.360 nan 0.000 0.450 584 S N -3.736 111.950 115.700 -0.024 0.000 2.570 584 S HA 0.320 4.791 4.470 0.002 0.000 0.270 584 S C 0.613 175.200 174.600 -0.021 0.000 1.149 584 S CA -0.275 57.913 58.200 -0.020 0.000 0.837 584 S CB 1.249 64.439 63.200 -0.015 0.000 1.124 584 S HN -0.044 nan 8.310 nan 0.000 0.465 585 T N 1.086 115.628 114.554 -0.019 0.000 2.788 585 T HA -0.078 4.273 4.350 0.002 0.000 0.268 585 T C 1.553 176.244 174.700 -0.015 0.000 1.044 585 T CA 2.091 64.180 62.100 -0.018 0.000 1.139 585 T CB -0.443 68.415 68.868 -0.016 0.000 0.867 585 T HN 0.758 nan 8.240 nan 0.000 0.454 586 E N 1.500 121.692 120.200 -0.013 0.000 2.072 586 E HA -0.086 4.265 4.350 0.002 0.000 0.190 586 E C 2.400 178.994 176.600 -0.011 0.000 0.982 586 E CA 1.518 57.912 56.400 -0.010 0.000 0.803 586 E CB -0.256 29.439 29.700 -0.008 0.000 0.755 586 E HN 0.540 nan 8.360 nan 0.000 0.453 587 S N -0.970 114.723 115.700 -0.013 0.000 2.425 587 S HA -0.070 4.401 4.470 0.002 0.000 0.225 587 S C 0.783 175.374 174.600 -0.016 0.000 1.024 587 S CA 0.562 58.754 58.200 -0.012 0.000 0.951 587 S CB 0.022 63.215 63.200 -0.012 0.000 0.796 587 S HN 0.234 nan 8.310 nan 0.000 0.498 588 Q N 0.252 120.038 119.800 -0.023 0.000 2.468 588 Q HA -0.121 4.220 4.340 0.002 0.000 0.256 588 Q C -0.649 175.328 176.000 -0.039 0.000 0.984 588 Q CA 0.588 56.372 55.803 -0.032 0.000 1.110 588 Q CB -2.086 26.637 28.738 -0.026 0.000 1.527 588 Q HN 0.580 nan 8.270 nan 0.000 0.535 589 I N 1.554 122.104 120.570 -0.033 0.000 2.452 589 I HA 0.026 4.197 4.170 0.002 0.000 0.287 589 I C 1.026 177.114 176.117 -0.049 0.000 1.079 589 I CA -0.571 60.710 61.300 -0.032 0.000 1.387 589 I CB 0.054 38.044 38.000 -0.018 0.000 1.404 589 I HN 0.145 nan 8.210 nan 0.000 0.522 590 L N 9.059 130.244 121.223 -0.064 0.000 2.513 590 L HA 0.033 4.374 4.340 0.002 0.000 0.272 590 L C 0.852 177.686 176.870 -0.061 0.000 1.187 590 L CA 0.652 55.438 54.840 -0.090 0.000 0.895 590 L CB 0.768 42.757 42.059 -0.117 0.000 1.147 590 L HN 0.532 nan 8.230 nan 0.000 0.483 591 V N 1.891 121.768 119.914 -0.062 0.000 3.451 591 V HA 0.825 4.946 4.120 0.002 0.000 0.288 591 V C 0.503 176.577 176.094 -0.033 0.000 1.502 591 V CA 0.508 62.786 62.300 -0.037 0.000 1.026 591 V CB -0.206 31.600 31.823 -0.029 0.000 0.840 591 V HN 0.993 nan 8.190 nan 0.000 0.437 592 G N -0.038 108.732 108.800 -0.050 0.000 2.341 592 G HA2 0.596 4.557 3.960 0.002 0.000 0.299 592 G HA3 0.596 4.557 3.960 0.002 0.000 0.299 592 G C -2.096 172.777 174.900 -0.045 0.000 1.274 592 G CA -0.453 44.629 45.100 -0.030 0.000 0.853 592 G HN 0.213 nan 8.290 nan 0.000 0.493 593 I N -0.145 120.425 120.570 0.000 0.000 2.619 593 I HA 0.551 4.722 4.170 0.002 0.000 0.292 593 I C -0.728 175.425 176.117 0.059 0.000 1.100 593 I CA -1.091 60.228 61.300 0.032 0.000 1.043 593 I CB 2.508 40.572 38.000 0.107 0.000 1.239 593 I HN 0.301 nan 8.210 nan 0.000 0.420 594 V N 5.120 125.091 119.914 0.097 0.000 2.540 594 V HA 0.353 4.474 4.120 0.002 0.000 0.302 594 V C -0.353 175.846 176.094 0.175 0.000 1.035 594 V CA -0.716 61.650 62.300 0.110 0.000 0.873 594 V CB 1.898 33.772 31.823 0.085 0.000 0.992 594 V HN 0.673 nan 8.190 nan 0.000 0.428 595 Q N 2.847 122.724 119.800 0.128 0.000 2.288 595 Q HA 0.350 4.691 4.340 0.002 0.000 0.254 595 Q C 1.097 177.198 176.000 0.169 0.000 0.932 595 Q CA -0.441 55.438 55.803 0.125 0.000 0.902 595 Q CB 1.703 30.485 28.738 0.073 0.000 1.203 595 Q HN 0.586 nan 8.270 nan 0.000 0.415 596 R N 2.160 122.779 120.500 0.199 0.000 2.096 596 R HA -0.253 4.088 4.340 0.002 0.000 0.240 596 R C 1.790 178.170 176.300 0.132 0.000 1.139 596 R CA 1.892 58.143 56.100 0.251 0.000 0.952 596 R CB -0.301 30.122 30.300 0.206 0.000 0.854 596 R HN 0.823 nan 8.270 nan 0.000 0.436 597 A N 0.707 123.579 122.820 0.086 0.000 1.940 597 A HA -0.190 4.131 4.320 0.002 0.000 0.219 597 A C 2.056 179.670 177.584 0.049 0.000 1.176 597 A CA 1.349 53.420 52.037 0.057 0.000 0.631 597 A CB -0.354 18.671 19.000 0.041 0.000 0.814 597 A HN 0.402 nan 8.150 nan 0.000 0.446 598 Q N -0.276 119.556 119.800 0.053 0.000 2.123 598 Q HA 0.013 4.353 4.340 0.002 0.000 0.199 598 Q C 2.156 178.176 176.000 0.035 0.000 0.966 598 Q CA 0.947 56.773 55.803 0.040 0.000 0.845 598 Q CB -0.539 28.223 28.738 0.040 0.000 0.907 598 Q HN 0.715 nan 8.270 nan 0.000 0.439 599 L N -0.148 121.103 121.223 0.046 0.000 2.046 599 L HA -0.152 4.189 4.340 0.002 0.000 0.208 599 L C 2.393 179.271 176.870 0.014 0.000 1.077 599 L CA 0.755 55.607 54.840 0.020 0.000 0.747 599 L CB -0.496 41.568 42.059 0.008 0.000 0.896 599 L HN 0.027 nan 8.230 nan 0.000 0.432 600 V N -0.403 119.529 119.914 0.030 0.000 2.287 600 V HA -0.313 3.808 4.120 0.002 0.000 0.248 600 V C 2.525 178.628 176.094 0.015 0.000 1.053 600 V CA 1.848 64.162 62.300 0.023 0.000 1.027 600 V CB -0.600 31.243 31.823 0.034 0.000 0.646 600 V HN 0.536 nan 8.190 nan 0.000 0.447 601 Q N 0.372 120.182 119.800 0.018 0.000 2.061 601 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 601 Q C 2.259 178.264 176.000 0.008 0.000 0.984 601 Q CA 2.456 58.266 55.803 0.013 0.000 0.846 601 Q CB -0.412 28.335 28.738 0.015 0.000 0.902 601 Q HN 0.598 nan 8.270 nan 0.000 0.421 602 A N 0.735 123.559 122.820 0.007 0.000 1.933 602 A HA -0.116 4.205 4.320 0.002 0.000 0.218 602 A C 2.319 179.901 177.584 -0.004 0.000 1.175 602 A CA 1.246 53.284 52.037 0.002 0.000 0.628 602 A CB -0.654 18.346 19.000 0.000 0.000 0.814 602 A HN 0.421 nan 8.150 nan 0.000 0.444 603 L N -0.971 120.248 121.223 -0.006 0.000 2.141 603 L HA -0.192 4.149 4.340 0.002 0.000 0.209 603 L C 2.648 179.514 176.870 -0.007 0.000 1.094 603 L CA 1.209 56.042 54.840 -0.010 0.000 0.763 603 L CB -0.466 41.585 42.059 -0.014 0.000 0.908 603 L HN 0.470 nan 8.230 nan 0.000 0.437 604 Q N -0.200 119.599 119.800 -0.002 0.000 2.436 604 Q HA 0.089 4.430 4.340 0.002 0.000 0.209 604 Q C 0.727 176.726 176.000 -0.001 0.000 0.965 604 Q CA 0.437 56.240 55.803 -0.001 0.000 0.910 604 Q CB 0.157 28.898 28.738 0.003 0.000 0.980 604 Q HN 0.505 nan 8.270 nan 0.000 0.491 614 H N -0.310 118.756 119.070 -0.007 0.000 2.745 614 H HA 0.312 4.869 4.556 0.001 0.000 0.373 614 H C 0.163 175.486 175.328 -0.009 0.000 1.226 614 H CA 0.306 56.349 56.048 -0.008 0.000 1.435 614 H CB 0.598 30.355 29.762 -0.008 0.000 1.461 614 H HN 0.636 nan 8.280 nan 0.000 0.616 615 Q N 1.358 121.143 119.800 -0.024 0.000 2.289 615 Q HA -0.015 4.326 4.340 0.002 0.000 0.273 615 Q C -0.495 175.430 176.000 -0.125 0.000 1.029 615 Q CA -0.568 55.187 55.803 -0.080 0.000 0.896 615 Q CB 0.536 29.269 28.738 -0.009 0.000 1.182 615 Q HN 0.522 nan 8.270 nan 0.000 0.385 616 Q N 2.607 122.294 119.800 -0.188 0.000 2.313 616 Q HA 0.152 4.493 4.340 0.002 0.000 0.266 616 Q C -0.683 175.292 176.000 -0.041 0.000 0.989 616 Q CA 0.176 55.893 55.803 -0.143 0.000 0.890 616 Q CB 1.119 29.775 28.738 -0.135 0.000 1.200 616 Q HN 0.683 nan 8.270 nan 0.000 0.396 617 C N 1.287 120.592 119.300 0.008 0.000 3.028 617 C HA 0.288 4.749 4.460 0.002 0.000 0.338 617 C C 1.907 176.897 174.990 -0.000 0.000 1.366 617 C CA -0.677 58.345 59.018 0.006 0.000 1.610 617 C CB 0.676 28.431 27.740 0.025 0.000 2.063 617 C HN 0.923 nan 8.230 nan 0.000 0.463 618 L N 1.974 123.189 121.223 -0.015 0.000 2.013 618 L HA -0.222 4.119 4.340 0.002 0.000 0.212 618 L C 2.747 179.613 176.870 -0.007 0.000 1.073 618 L CA 2.457 57.284 54.840 -0.022 0.000 0.753 618 L CB -0.895 41.142 42.059 -0.038 0.000 0.890 618 L HN 0.895 nan 8.230 nan 0.000 0.432 619 Q N -1.893 117.908 119.800 0.002 0.000 2.197 619 Q HA -0.244 4.097 4.340 0.002 0.000 0.207 619 Q C 1.505 177.518 176.000 0.022 0.000 0.984 619 Q CA 1.857 57.665 55.803 0.008 0.000 0.869 619 Q CB -0.731 28.012 28.738 0.008 0.000 0.906 619 Q HN 0.560 nan 8.270 nan 0.000 0.426 620 D N 1.123 121.547 120.400 0.040 0.000 2.117 620 D HA -0.045 4.596 4.640 0.002 0.000 0.198 620 D C 2.005 178.322 176.300 0.028 0.000 0.982 620 D CA 0.991 55.026 54.000 0.059 0.000 0.828 620 D CB 0.005 40.860 40.800 0.091 0.000 0.967 620 D HN 0.354 nan 8.370 nan 0.000 0.464 621 I N 0.882 121.459 120.570 0.011 0.000 2.439 621 I HA -0.178 3.993 4.170 0.002 0.000 0.251 621 I C 2.369 178.489 176.117 0.005 0.000 1.139 621 I CA 0.420 61.722 61.300 0.003 0.000 1.438 621 I CB 0.013 38.008 38.000 -0.008 0.000 1.085 621 I HN -0.042 nan 8.210 nan 0.000 0.427 622 L N 0.432 121.658 121.223 0.004 0.000 2.056 622 L HA -0.165 4.175 4.340 0.002 0.000 0.207 622 L C 2.830 179.704 176.870 0.007 0.000 1.078 622 L CA 1.291 56.133 54.840 0.004 0.000 0.749 622 L CB -0.766 41.293 42.059 0.001 0.000 0.901 622 L HN 0.210 nan 8.230 nan 0.000 0.433 623 A N -0.039 122.787 122.820 0.010 0.000 1.969 623 A HA -0.158 4.163 4.320 0.002 0.000 0.218 623 A C 2.304 179.895 177.584 0.011 0.000 1.169 623 A CA 1.171 53.215 52.037 0.011 0.000 0.635 623 A CB -0.413 18.596 19.000 0.015 0.000 0.810 623 A HN 0.317 nan 8.150 nan 0.000 0.445 624 R N -1.579 118.928 120.500 0.012 0.000 2.323 624 R HA 0.129 4.470 4.340 0.002 0.000 0.198 624 R C 1.194 177.499 176.300 0.008 0.000 0.988 624 R CA 0.634 56.740 56.100 0.011 0.000 1.041 624 R CB 0.023 30.330 30.300 0.010 0.000 0.926 624 R HN 0.666 nan 8.270 nan 0.000 0.476 625 G N -0.062 108.742 108.800 0.008 0.000 2.425 625 G HA2 -0.219 3.742 3.960 0.002 0.000 0.177 625 G HA3 -0.219 3.742 3.960 0.002 0.000 0.177 625 G C -0.003 174.902 174.900 0.008 0.000 0.999 625 G CA -0.392 44.712 45.100 0.007 0.000 0.723 625 G HN 0.319 nan 8.290 nan 0.000 0.491 626 C N 3.634 122.939 119.300 0.008 0.000 2.648 626 C HA 0.544 5.005 4.460 0.002 0.000 0.406 626 C C -1.132 173.865 174.990 0.012 0.000 1.406 626 C CA -1.173 57.851 59.018 0.010 0.000 1.610 626 C CB -0.226 27.518 27.740 0.007 0.000 2.451 626 C HN 0.361 nan 8.230 nan 0.000 0.608 627 P HA 0.236 nan 4.420 nan 0.000 0.269 627 P C -0.424 176.888 177.300 0.021 0.000 1.209 627 P CA 0.338 63.448 63.100 0.017 0.000 0.776 627 P CB 0.614 32.326 31.700 0.019 0.000 0.876 628 T N 1.373 115.938 114.554 0.019 0.000 2.893 628 T HA 0.368 4.719 4.350 0.002 0.000 0.291 628 T C -1.106 173.607 174.700 0.022 0.000 1.028 628 T CA -0.696 61.417 62.100 0.021 0.000 0.995 628 T CB 0.702 69.577 68.868 0.012 0.000 1.051 628 T HN 0.141 nan 8.240 nan 0.000 0.470 629 E N 3.899 124.116 120.200 0.028 0.000 2.202 629 E HA 0.503 4.854 4.350 0.002 0.000 0.272 629 E C -2.341 174.274 176.600 0.025 0.000 0.951 629 E CA -2.467 53.950 56.400 0.028 0.000 0.813 629 E CB 1.455 31.178 29.700 0.038 0.000 1.151 629 E HN 0.501 nan 8.360 nan 0.000 0.398 630 P HA 0.186 nan 4.420 nan 0.000 0.281 630 P C -0.286 177.029 177.300 0.025 0.000 1.249 630 P CA -0.514 62.597 63.100 0.018 0.000 0.810 630 P CB 0.951 32.660 31.700 0.015 0.000 1.008 631 V N 2.588 122.515 119.914 0.022 0.000 2.406 631 V HA 0.162 4.283 4.120 0.002 0.000 0.272 631 V C 1.594 177.703 176.094 0.025 0.000 1.043 631 V CA 0.525 62.843 62.300 0.029 0.000 0.915 631 V CB 0.549 32.382 31.823 0.016 0.000 0.988 631 V HN 0.833 nan 8.190 nan 0.000 0.466 632 T N 2.043 116.610 114.554 0.023 0.000 2.975 632 T HA 0.424 4.775 4.350 0.002 0.000 0.257 632 T C -0.220 174.494 174.700 0.022 0.000 1.003 632 T CA -0.059 62.054 62.100 0.020 0.000 0.932 632 T CB 0.389 69.264 68.868 0.012 0.000 1.087 632 T HN 0.335 nan 8.240 nan 0.000 0.512 633 L N 1.549 122.781 121.223 0.015 0.000 2.591 633 L HA 0.705 5.046 4.340 0.002 0.000 0.257 633 L C -1.306 175.555 176.870 -0.015 0.000 0.935 633 L CA 0.146 54.994 54.840 0.013 0.000 0.873 633 L CB 2.091 44.145 42.059 -0.008 0.000 1.397 633 L HN 0.454 nan 8.230 nan 0.000 0.414 634 T N 1.118 115.648 114.554 -0.040 0.000 2.792 634 T HA 0.705 5.056 4.350 0.002 0.000 0.303 634 T C -0.842 173.742 174.700 -0.193 0.000 1.310 634 T CA -0.856 61.154 62.100 -0.150 0.000 1.007 634 T CB 0.954 69.634 68.868 -0.314 0.000 1.335 634 T HN 0.640 nan 8.240 nan 0.000 0.504 635 L N 0.202 121.286 121.223 -0.231 0.000 2.376 635 L HA 0.800 5.141 4.340 0.002 0.000 0.267 635 L C -0.867 175.727 176.870 -0.461 0.000 1.035 635 L CA -1.150 53.615 54.840 -0.125 0.000 0.800 635 L CB 1.077 43.114 42.059 -0.037 0.000 1.290 635 L HN 0.619 nan 8.230 nan 0.000 0.462 636 F N -1.473 118.463 119.950 -0.023 0.000 2.593 636 F HA 0.304 4.832 4.527 0.001 0.000 0.320 636 F C 1.220 176.972 175.800 -0.080 0.000 1.060 636 F CA -0.528 57.450 58.000 -0.037 0.000 0.940 636 F CB 1.796 40.785 39.000 -0.019 0.000 1.268 636 F HN 0.318 nan 8.300 nan 0.000 0.475 637 S N 0.043 115.786 115.700 0.070 0.000 2.387 637 S HA -0.159 4.312 4.470 0.002 0.000 0.230 637 S C 1.482 176.059 174.600 -0.039 0.000 1.035 637 S CA 1.554 59.730 58.200 -0.040 0.000 1.014 637 S CB -0.145 63.032 63.200 -0.038 0.000 0.836 637 S HN 0.564 nan 8.310 nan 0.000 0.466 638 E N 0.870 121.094 120.200 0.040 0.000 2.478 638 E HA 0.092 4.443 4.350 0.002 0.000 0.194 638 E C 0.329 176.961 176.600 0.054 0.000 1.045 638 E CA 0.099 56.513 56.400 0.024 0.000 0.868 638 E CB -0.237 29.476 29.700 0.022 0.000 0.885 638 E HN 0.342 nan 8.360 nan 0.000 0.505 639 T N 2.600 117.210 114.554 0.094 0.000 2.934 639 T HA 0.054 4.405 4.350 0.002 0.000 0.306 639 T C 0.708 175.472 174.700 0.106 0.000 1.042 639 T CA 0.378 62.547 62.100 0.116 0.000 1.145 639 T CB 0.650 69.614 68.868 0.160 0.000 0.982 639 T HN 0.217 nan 8.240 nan 0.000 0.544 640 T N 1.267 115.902 114.554 0.135 0.000 2.849 640 T HA 0.286 4.637 4.350 0.002 0.000 0.284 640 T C 1.370 176.186 174.700 0.194 0.000 1.004 640 T CA -1.014 61.187 62.100 0.168 0.000 1.021 640 T CB 0.631 69.601 68.868 0.169 0.000 1.013 640 T HN 0.295 nan 8.240 nan 0.000 0.527 641 L N 0.601 121.954 121.223 0.218 0.000 2.046 641 L HA -0.080 4.261 4.340 0.002 0.000 0.208 641 L C 2.512 179.401 176.870 0.032 0.000 1.077 641 L CA 1.970 56.898 54.840 0.145 0.000 0.747 641 L CB -1.376 40.697 42.059 0.023 0.000 0.896 641 L HN 0.972 nan 8.230 nan 0.000 0.432 642 H N -0.318 118.708 119.070 -0.074 0.000 2.319 642 H HA -0.188 4.369 4.556 0.001 0.000 0.299 642 H C 2.016 177.333 175.328 -0.018 0.000 1.092 642 H CA 2.378 58.353 56.048 -0.121 0.000 1.302 642 H CB 0.132 29.711 29.762 -0.306 0.000 1.373 642 H HN 0.561 nan 8.280 nan 0.000 0.497 643 Q N -0.068 119.848 119.800 0.193 0.000 2.079 643 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 643 Q C 2.611 178.658 176.000 0.078 0.000 0.974 643 Q CA 1.162 57.059 55.803 0.156 0.000 0.840 643 Q CB -0.075 28.768 28.738 0.176 0.000 0.898 643 Q HN 0.507 nan 8.270 nan 0.000 0.430 644 A N 1.096 123.954 122.820 0.063 0.000 1.902 644 A HA -0.263 4.058 4.320 0.002 0.000 0.217 644 A C 2.008 179.533 177.584 -0.097 0.000 1.181 644 A CA 1.503 53.545 52.037 0.009 0.000 0.623 644 A CB -0.508 18.491 19.000 -0.003 0.000 0.818 644 A HN 0.336 nan 8.150 nan 0.000 0.443 645 Q N -0.474 119.237 119.800 -0.149 0.000 2.030 645 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 645 Q C 1.986 177.986 176.000 -0.000 0.000 0.986 645 Q CA 1.482 57.201 55.803 -0.141 0.000 0.843 645 Q CB -0.266 28.390 28.738 -0.137 0.000 0.904 645 Q HN 0.645 nan 8.270 nan 0.000 0.420 646 N N 0.681 119.347 118.700 -0.056 0.000 2.104 646 N HA -0.164 4.577 4.740 0.002 0.000 0.190 646 N C 1.836 177.398 175.510 0.086 0.000 1.024 646 N CA 0.860 53.904 53.050 -0.010 0.000 0.853 646 N CB -0.227 38.220 38.487 -0.066 0.000 1.008 646 N HN 0.121 nan 8.380 nan 0.000 0.424 647 L N 0.356 121.652 121.223 0.121 0.000 2.017 647 L HA -0.085 4.256 4.340 0.002 0.000 0.208 647 L C 1.952 178.943 176.870 0.202 0.000 1.073 647 L CA 1.498 56.433 54.840 0.159 0.000 0.745 647 L CB -0.750 41.428 42.059 0.197 0.000 0.894 647 L HN -0.038 nan 8.230 nan 0.000 0.432 648 F N 0.126 120.054 119.950 -0.036 0.000 2.134 648 F HA -0.183 4.346 4.527 0.002 0.000 0.299 648 F C 2.394 178.314 175.800 0.199 0.000 1.097 648 F CA 1.501 59.496 58.000 -0.007 0.000 1.264 648 F CB -0.602 38.207 39.000 -0.317 0.000 1.001 648 F HN 0.070 nan 8.300 nan 0.000 0.479 649 K N 0.013 120.661 120.400 0.413 0.000 2.001 649 K HA -0.102 4.219 4.320 0.002 0.000 0.208 649 K C 2.067 178.767 176.600 0.168 0.000 1.048 649 K CA 1.350 57.827 56.287 0.317 0.000 0.932 649 K CB -0.556 32.086 32.500 0.237 0.000 0.715 649 K HN 0.238 nan 8.250 nan 0.000 0.437 650 L N 0.839 122.135 121.223 0.122 0.000 2.141 650 L HA -0.115 4.226 4.340 0.002 0.000 0.209 650 L C 1.902 178.805 176.870 0.055 0.000 1.094 650 L CA 0.886 55.770 54.840 0.074 0.000 0.763 650 L CB -0.181 41.914 42.059 0.060 0.000 0.908 650 L HN 0.172 nan 8.230 nan 0.000 0.437 651 L N -0.754 120.499 121.223 0.051 0.000 2.640 651 L HA 0.128 4.469 4.340 0.002 0.000 0.230 651 L C 0.349 177.220 176.870 0.001 0.000 1.123 651 L CA -0.234 54.612 54.840 0.010 0.000 0.900 651 L CB -0.310 41.735 42.059 -0.023 0.000 1.146 651 L HN 0.323 nan 8.230 nan 0.000 0.484 652 N N 1.385 120.115 118.700 0.050 0.000 2.696 652 N HA -0.202 4.539 4.740 0.002 0.000 0.256 652 N C -0.701 174.822 175.510 0.022 0.000 1.031 652 N CA 0.412 53.502 53.050 0.068 0.000 0.730 652 N CB -1.031 37.476 38.487 0.034 0.000 0.894 652 N HN 0.297 nan 8.380 nan 0.000 0.544 653 L N -0.122 121.074 121.223 -0.044 0.000 2.375 653 L HA 0.365 4.706 4.340 0.002 0.000 0.268 653 L C 1.432 178.234 176.870 -0.113 0.000 1.058 653 L CA -0.861 53.810 54.840 -0.283 0.000 0.803 653 L CB 1.226 42.788 42.059 -0.828 0.000 1.212 653 L HN 0.206 nan 8.230 nan 0.000 0.451 654 Q N 0.237 119.945 119.800 -0.153 0.000 2.431 654 Q HA 0.190 4.531 4.340 0.002 0.000 0.244 654 Q C -0.083 175.928 176.000 0.019 0.000 0.880 654 Q CA 0.365 56.228 55.803 0.101 0.000 0.954 654 Q CB 1.327 30.116 28.738 0.086 0.000 1.105 654 Q HN 0.815 nan 8.270 nan 0.000 0.558 655 S N -1.019 114.545 115.700 -0.227 0.000 2.578 655 S HA 0.709 5.180 4.470 0.002 0.000 0.272 655 S C -1.201 173.223 174.600 -0.294 0.000 1.145 655 S CA -0.886 57.232 58.200 -0.138 0.000 0.835 655 S CB 1.186 64.305 63.200 -0.135 0.000 1.104 655 S HN 0.064 nan 8.310 nan 0.000 0.458 656 L N 0.919 122.035 121.223 -0.179 0.000 2.518 656 L HA 0.600 4.941 4.340 0.002 0.000 0.257 656 L C -1.211 175.496 176.870 -0.271 0.000 0.980 656 L CA -0.764 53.938 54.840 -0.229 0.000 0.837 656 L CB 1.865 43.875 42.059 -0.080 0.000 1.410 656 L HN 0.781 nan 8.230 nan 0.000 0.410 657 F N 0.666 120.566 119.950 -0.082 0.000 2.378 657 F HA 0.464 4.992 4.527 0.002 0.000 0.319 657 F C 0.282 175.982 175.800 -0.166 0.000 1.155 657 F CA -0.457 57.477 58.000 -0.109 0.000 1.157 657 F CB 1.431 40.368 39.000 -0.105 0.000 1.252 657 F HN -0.033 nan 8.300 nan 0.000 0.550 658 V N 0.795 120.732 119.914 0.039 0.000 2.495 658 V HA 0.491 4.612 4.120 0.002 0.000 0.298 658 V C -0.217 175.784 176.094 -0.155 0.000 1.031 658 V CA -0.734 61.486 62.300 -0.133 0.000 0.871 658 V CB 1.759 33.486 31.823 -0.159 0.000 0.988 658 V HN 0.862 nan 8.190 nan 0.000 0.432 659 T N 0.446 114.833 114.554 -0.278 0.000 2.924 659 T HA 0.755 5.106 4.350 0.002 0.000 0.291 659 T C -0.448 174.215 174.700 -0.061 0.000 1.045 659 T CA -0.820 61.171 62.100 -0.182 0.000 1.015 659 T CB 1.901 70.642 68.868 -0.212 0.000 1.103 659 T HN 0.663 nan 8.240 nan 0.000 0.496 660 S N 0.823 116.526 115.700 0.005 0.000 2.736 660 S HA 0.422 4.893 4.470 0.002 0.000 0.285 660 S C -0.034 174.599 174.600 0.056 0.000 1.163 660 S CA -0.769 57.465 58.200 0.057 0.000 1.025 660 S CB 0.178 63.389 63.200 0.018 0.000 1.030 660 S HN 0.891 nan 8.310 nan 0.000 0.486 661 R N 3.082 123.634 120.500 0.087 0.000 3.525 661 R HA -0.220 4.121 4.340 0.002 0.000 0.276 661 R C 1.142 177.473 176.300 0.052 0.000 1.116 661 R CA 0.862 56.998 56.100 0.061 0.000 0.745 661 R CB -2.131 28.189 30.300 0.033 0.000 1.185 661 R HN 1.587 nan 8.270 nan 0.000 0.454 662 G N -0.431 108.412 108.800 0.072 0.000 2.234 662 G HA2 -0.389 3.572 3.960 0.002 0.000 0.260 662 G HA3 -0.389 3.572 3.960 0.002 0.000 0.260 662 G C 0.227 175.126 174.900 -0.001 0.000 0.987 662 G CA 0.628 45.754 45.100 0.042 0.000 0.625 662 G HN 0.421 nan 8.290 nan 0.000 0.532 663 R N 0.720 121.216 120.500 -0.006 0.000 2.410 663 R HA 0.633 4.974 4.340 0.002 0.000 0.288 663 R C 0.581 176.850 176.300 -0.052 0.000 1.051 663 R CA 0.094 56.178 56.100 -0.028 0.000 1.021 663 R CB 1.137 31.428 30.300 -0.015 0.000 1.032 663 R HN 0.471 nan 8.270 nan 0.000 0.481 664 A N 2.372 125.147 122.820 -0.075 0.000 2.444 664 A HA 0.218 4.539 4.320 0.002 0.000 0.273 664 A C 1.003 178.551 177.584 -0.060 0.000 1.136 664 A CA -0.450 51.528 52.037 -0.099 0.000 0.799 664 A CB 0.120 19.021 19.000 -0.165 0.000 1.081 664 A HN 0.724 nan 8.150 nan 0.000 0.509 665 V N 0.440 120.321 119.914 -0.054 0.000 3.502 665 V HA 0.668 4.789 4.120 0.002 0.000 0.288 665 V C 0.630 176.680 176.094 -0.073 0.000 1.461 665 V CA 0.645 62.919 62.300 -0.043 0.000 1.029 665 V CB -0.508 31.288 31.823 -0.046 0.000 0.843 665 V HN 1.600 nan 8.190 nan 0.000 0.438 666 G N -0.429 108.338 108.800 -0.055 0.000 2.340 666 G HA2 0.521 4.482 3.960 0.002 0.000 0.299 666 G HA3 0.521 4.482 3.960 0.002 0.000 0.299 666 G C -1.283 173.635 174.900 0.030 0.000 1.291 666 G CA 0.117 45.172 45.100 -0.076 0.000 0.841 666 G HN 1.246 nan 8.290 nan 0.000 0.500 667 C N -1.666 117.612 119.300 -0.037 0.000 3.173 667 C HA 0.907 5.368 4.460 0.002 0.000 0.310 667 C C -0.869 174.058 174.990 -0.105 0.000 1.306 667 C CA -0.946 58.034 59.018 -0.063 0.000 1.426 667 C CB 1.121 28.802 27.740 -0.097 0.000 1.800 667 C HN 1.007 nan 8.230 nan 0.000 0.470 668 V N 2.639 122.497 119.914 -0.094 0.000 2.638 668 V HA 0.856 4.977 4.120 0.002 0.000 0.306 668 V C 0.222 176.323 176.094 0.011 0.000 1.052 668 V CA 0.259 62.523 62.300 -0.060 0.000 0.885 668 V CB 1.817 33.573 31.823 -0.112 0.000 0.999 668 V HN 1.348 nan 8.190 nan 0.000 0.424 669 S N 2.197 117.890 115.700 -0.011 0.000 2.740 669 S HA 0.510 4.981 4.470 0.002 0.000 0.300 669 S C -0.000 174.577 174.600 -0.039 0.000 1.147 669 S CA -0.712 57.523 58.200 0.058 0.000 0.871 669 S CB 1.232 64.473 63.200 0.068 0.000 1.173 669 S HN 0.559 nan 8.310 nan 0.000 0.510 670 W N 0.128 121.496 121.300 0.113 0.000 2.421 670 W HA 0.013 4.673 4.660 0.001 0.000 0.270 670 W C 2.173 178.686 176.519 -0.009 0.000 1.233 670 W CA 0.684 58.048 57.345 0.031 0.000 1.226 670 W CB -0.376 29.120 29.460 0.059 0.000 1.121 670 W HN 0.473 nan 8.180 nan 0.000 0.579 671 V N 0.314 120.344 119.914 0.194 0.000 2.261 671 V HA -0.305 3.816 4.120 0.002 0.000 0.246 671 V C 1.899 178.040 176.094 0.078 0.000 1.047 671 V CA 2.152 64.524 62.300 0.121 0.000 1.015 671 V CB -0.728 31.148 31.823 0.090 0.000 0.642 671 V HN 0.029 nan 8.190 nan 0.000 0.446 672 E N -0.747 119.491 120.200 0.063 0.000 2.107 672 E HA -0.173 4.178 4.350 0.002 0.000 0.191 672 E C 1.931 178.519 176.600 -0.019 0.000 0.982 672 E CA 1.114 57.568 56.400 0.090 0.000 0.809 672 E CB -0.414 29.390 29.700 0.173 0.000 0.756 672 E HN 0.485 nan 8.360 nan 0.000 0.459 673 M N 0.765 120.282 119.600 -0.138 0.000 2.086 673 M HA -0.160 4.321 4.480 0.002 0.000 0.261 673 M C 1.581 177.752 176.300 -0.217 0.000 1.067 673 M CA 1.710 56.784 55.300 -0.378 0.000 1.116 673 M CB 0.088 32.333 32.600 -0.592 0.000 1.348 673 M HN -0.130 nan 8.290 nan 0.000 0.407 674 K N -0.466 119.941 120.400 0.012 0.000 2.097 674 K HA -0.159 4.162 4.320 0.002 0.000 0.206 674 K C 1.982 178.560 176.600 -0.036 0.000 1.049 674 K CA 1.423 57.735 56.287 0.041 0.000 0.933 674 K CB -0.162 32.398 32.500 0.100 0.000 0.717 674 K HN 0.390 nan 8.250 nan 0.000 0.442 675 K N 0.444 120.819 120.400 -0.042 0.000 2.057 675 K HA -0.087 4.234 4.320 0.002 0.000 0.206 675 K C 2.240 178.785 176.600 -0.093 0.000 1.050 675 K CA 1.168 57.432 56.287 -0.037 0.000 0.935 675 K CB -0.115 32.390 32.500 0.008 0.000 0.715 675 K HN 0.109 nan 8.250 nan 0.000 0.439 676 A N 1.573 124.260 122.820 -0.221 0.000 1.902 676 A HA -0.139 4.182 4.320 0.002 0.000 0.217 676 A C 2.116 179.552 177.584 -0.246 0.000 1.181 676 A CA 1.257 53.095 52.037 -0.332 0.000 0.623 676 A CB -0.571 17.856 19.000 -0.955 0.000 0.818 676 A HN 0.166 nan 8.150 nan 0.000 0.443 677 I N -0.733 119.698 120.570 -0.231 0.000 2.226 677 I HA -0.209 3.962 4.170 0.002 0.000 0.245 677 I C 2.826 178.894 176.117 -0.082 0.000 1.100 677 I CA 1.474 62.690 61.300 -0.140 0.000 1.374 677 I CB -0.264 37.679 38.000 -0.095 0.000 1.057 677 I HN 0.418 nan 8.210 nan 0.000 0.413 678 S N 1.221 116.881 115.700 -0.066 0.000 2.368 678 S HA -0.177 4.294 4.470 0.002 0.000 0.225 678 S C 1.818 176.397 174.600 -0.035 0.000 1.030 678 S CA 1.646 59.823 58.200 -0.039 0.000 0.999 678 S CB -0.302 62.882 63.200 -0.026 0.000 0.844 678 S HN 0.407 nan 8.310 nan 0.000 0.459 679 N N 1.534 120.209 118.700 -0.042 0.000 2.443 679 N HA 0.027 4.768 4.740 0.002 0.000 0.184 679 N C 1.593 177.086 175.510 -0.028 0.000 1.037 679 N CA 0.642 53.675 53.050 -0.028 0.000 0.896 679 N CB -0.548 37.925 38.487 -0.023 0.000 0.959 679 N HN 0.444 nan 8.380 nan 0.000 0.442 680 L N 0.239 121.439 121.223 -0.039 0.000 2.046 680 L HA -0.162 4.179 4.340 0.002 0.000 0.208 680 L C 2.198 179.059 176.870 -0.015 0.000 1.077 680 L CA 1.704 56.528 54.840 -0.027 0.000 0.747 680 L CB -0.687 41.351 42.059 -0.035 0.000 0.896 680 L HN 0.338 nan 8.230 nan 0.000 0.432 681 T N -5.584 108.960 114.554 -0.016 0.000 3.015 681 T HA -0.019 4.332 4.350 0.002 0.000 0.250 681 T C 0.895 175.590 174.700 -0.008 0.000 1.057 681 T CA -0.020 62.074 62.100 -0.009 0.000 1.066 681 T CB -0.122 68.740 68.868 -0.010 0.000 0.959 681 T HN 0.257 nan 8.240 nan 0.000 0.488 682 N N 2.375 121.069 118.700 -0.010 0.000 2.752 682 N HA 0.265 5.006 4.740 0.002 0.000 0.260 682 N C -3.020 172.487 175.510 -0.006 0.000 1.562 682 N CA -1.513 51.532 53.050 -0.007 0.000 0.788 682 N CB 1.430 39.913 38.487 -0.007 0.000 1.192 682 N HN 0.159 nan 8.380 nan 0.000 0.503 683 P HA 0.209 nan 4.420 nan 0.000 0.268 683 P C -2.600 174.702 177.300 0.003 0.000 1.204 683 P CA -0.600 62.499 63.100 -0.001 0.000 0.768 683 P CB 0.464 32.163 31.700 -0.002 0.000 0.842 684 P HA 0.182 nan 4.420 nan 0.000 0.272 684 P C -0.267 177.040 177.300 0.012 0.000 1.223 684 P CA -0.121 62.986 63.100 0.011 0.000 0.784 684 P CB 0.322 32.033 31.700 0.019 0.000 0.923 685 A N 3.234 126.058 122.820 0.007 0.000 2.371 685 A HA 0.444 4.765 4.320 0.002 0.000 0.257 685 A C -1.811 175.782 177.584 0.015 0.000 1.089 685 A CA -1.040 51.002 52.037 0.007 0.000 0.794 685 A CB -1.077 17.922 19.000 -0.002 0.000 1.029 685 A HN 0.492 nan 8.150 nan 0.000 0.488 686 P HA 0.128 nan 4.420 nan 0.000 0.268 686 P C -0.653 176.662 177.300 0.025 0.000 1.204 686 P CA 0.138 63.267 63.100 0.048 0.000 0.768 686 P CB 0.471 32.203 31.700 0.054 0.000 0.842 687 K N 2.199 122.621 120.400 0.037 0.000 2.202 687 K HA 0.201 4.522 4.320 0.002 0.000 0.264 687 K C 0.433 176.902 176.600 -0.218 0.000 1.010 687 K CA -0.376 55.827 56.287 -0.140 0.000 0.940 687 K CB 0.784 33.127 32.500 -0.262 0.000 0.983 687 K HN 0.462 nan 8.250 nan 0.000 0.475 688 E N 1.568 121.551 120.200 -0.361 0.000 2.216 688 E HA 0.305 4.656 4.350 0.002 0.000 0.279 688 E C -0.989 175.306 176.600 -0.508 0.000 0.997 688 E CA -0.364 55.888 56.400 -0.247 0.000 0.817 688 E CB 0.829 30.445 29.700 -0.139 0.000 1.096 688 E HN 0.239 nan 8.360 nan 0.000 0.393 689 F N 1.336 121.287 119.950 0.003 0.000 2.588 689 F HA 0.437 4.965 4.527 0.001 0.000 0.314 689 F C -0.298 175.503 175.800 0.002 0.000 1.069 689 F CA -0.883 57.118 58.000 0.002 0.000 0.931 689 F CB 1.189 40.190 39.000 0.002 0.000 1.260 689 F HN 0.150 nan 8.300 nan 0.000 0.465 690 L N 1.194 122.535 121.223 0.196 0.000 2.334 690 L HA 0.490 4.830 4.340 0.002 0.000 0.272 690 L C -0.249 176.680 176.870 0.098 0.000 1.020 690 L CA -0.803 54.102 54.840 0.109 0.000 0.812 690 L CB 1.903 44.001 42.059 0.065 0.000 1.264 690 L HN 0.613 nan 8.230 nan 0.000 0.439 691 E N 0.683 120.921 120.200 0.063 0.000 2.277 691 E HA 0.291 4.642 4.350 0.002 0.000 0.274 691 E C -1.211 175.409 176.600 0.033 0.000 1.022 691 E CA -0.731 55.694 56.400 0.042 0.000 0.853 691 E CB 1.833 31.551 29.700 0.030 0.000 1.086 691 E HN 0.281 nan 8.360 nan 0.000 0.397 692 V N 6.409 126.338 119.914 0.025 0.000 2.338 692 V HA 0.136 4.257 4.120 0.002 0.000 0.255 692 V C 0.393 176.496 176.094 0.015 0.000 1.082 692 V CA -0.000 62.312 62.300 0.020 0.000 0.951 692 V CB -0.398 31.434 31.823 0.017 0.000 1.102 692 V HN 0.564 nan 8.190 nan 0.000 0.489 693 L N 0.000 121.232 121.223 0.015 0.000 2.949 693 L HA 0.000 4.341 4.340 0.002 0.000 0.249 693 L CA 0.000 54.847 54.840 0.011 0.000 0.813 693 L CB 0.000 42.066 42.059 0.012 0.000 0.961 693 L HN 0.000 nan 8.230 nan 0.000 0.502