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 1d8m_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.815 175.800 0.024 0.000 0.967 583 F CA 0.000 58.025 58.000 0.041 0.000 1.383 583 F CB 0.000 39.028 39.000 0.046 0.000 1.145 584 R N 0.219 120.893 120.500 0.290 0.000 2.836 584 R HA 0.875 5.215 4.340 0.001 0.000 0.269 584 R C -1.155 175.245 176.300 0.166 0.000 1.010 584 R CA -0.691 55.513 56.100 0.174 0.000 0.930 584 R CB 2.548 32.909 30.300 0.102 0.000 1.218 584 R HN 1.021 nan 8.270 nan 0.000 0.473 585 T N -2.002 112.602 114.554 0.084 0.000 2.838 585 T HA 0.547 4.898 4.350 0.001 0.000 0.292 585 T C -0.550 174.063 174.700 -0.145 0.000 1.113 585 T CA -0.752 61.341 62.100 -0.013 0.000 1.008 585 T CB 0.789 69.696 68.868 0.065 0.000 1.259 585 T HN 0.215 nan 8.240 nan 0.000 0.520 586 F N 1.585 121.503 119.950 -0.054 0.000 2.429 586 F HA 0.420 4.948 4.527 0.001 0.000 0.348 586 F C -1.901 173.808 175.800 -0.152 0.000 1.109 586 F CA -2.019 55.865 58.000 -0.193 0.000 1.232 586 F CB 0.146 39.015 39.000 -0.219 0.000 1.157 586 F HN 0.340 nan 8.300 nan 0.000 0.564 587 P HA 0.009 nan 4.420 nan 0.000 0.253 587 P C 0.430 177.721 177.300 -0.015 0.000 1.159 587 P CA 1.262 64.348 63.100 -0.023 0.000 0.779 587 P CB -0.132 31.539 31.700 -0.048 0.000 0.745 588 G N 4.262 113.053 108.800 -0.015 0.000 2.149 588 G HA2 -0.287 3.674 3.960 0.001 0.000 0.235 588 G HA3 -0.287 3.674 3.960 0.001 0.000 0.235 588 G C 0.457 175.341 174.900 -0.026 0.000 1.018 588 G CA -0.236 44.850 45.100 -0.023 0.000 0.728 588 G HN 0.643 nan 8.290 nan 0.000 0.508 589 I N -1.538 119.027 120.570 -0.008 0.000 5.071 589 I HA -0.185 3.985 4.170 0.001 0.000 0.126 589 I C -1.728 174.355 176.117 -0.057 0.000 1.290 589 I CA 0.470 61.759 61.300 -0.018 0.000 2.644 589 I CB -1.312 36.669 38.000 -0.031 0.000 2.208 589 I HN 0.186 nan 8.210 nan 0.000 0.322 590 P HA 0.260 nan 4.420 nan 0.000 0.271 590 P C -0.351 176.836 177.300 -0.190 0.000 1.220 590 P CA 0.084 63.094 63.100 -0.149 0.000 0.768 590 P CB 0.866 32.440 31.700 -0.211 0.000 0.848 591 K N 1.302 121.570 120.400 -0.219 0.000 2.555 591 K HA 0.414 4.734 4.320 0.001 0.000 0.279 591 K C -1.196 175.328 176.600 -0.126 0.000 0.986 591 K CA -1.091 55.074 56.287 -0.203 0.000 0.880 591 K CB 0.901 33.253 32.500 -0.246 0.000 1.474 591 K HN 0.183 nan 8.250 nan 0.000 0.433 592 W N 1.483 122.918 121.300 0.225 0.000 2.112 592 W HA 0.265 4.925 4.660 0.001 0.000 0.349 592 W C 1.748 178.371 176.519 0.173 0.000 1.289 592 W CA -0.286 57.162 57.345 0.171 0.000 1.256 592 W CB 0.633 30.174 29.460 0.135 0.000 1.148 592 W HN 0.744 nan 8.180 nan 0.000 0.590 593 R N 1.082 121.800 120.500 0.363 0.000 2.206 593 R HA 0.024 4.364 4.340 0.001 0.000 0.198 593 R C 0.412 176.824 176.300 0.187 0.000 0.986 593 R CA 0.374 56.605 56.100 0.219 0.000 1.029 593 R CB 0.005 30.392 30.300 0.145 0.000 0.966 593 R HN 0.449 nan 8.270 nan 0.000 0.487 594 K N 0.364 120.870 120.400 0.177 0.000 2.098 594 K HA 0.161 4.482 4.320 0.001 0.000 0.258 594 K C 0.265 176.875 176.600 0.016 0.000 0.973 594 K CA 0.012 56.348 56.287 0.080 0.000 0.898 594 K CB 1.797 34.324 32.500 0.044 0.000 1.057 594 K HN -0.068 nan 8.250 nan 0.000 0.447 595 T N -2.389 112.154 114.554 -0.018 0.000 3.014 595 T HA -0.090 4.261 4.350 0.001 0.000 0.263 595 T C 0.672 175.244 174.700 -0.214 0.000 1.078 595 T CA 0.575 62.610 62.100 -0.109 0.000 1.135 595 T CB -0.297 68.540 68.868 -0.051 0.000 0.895 595 T HN 0.678 nan 8.240 nan 0.000 0.480 596 H N 0.578 119.509 119.070 -0.231 0.000 2.519 596 H HA 0.561 5.118 4.556 0.001 0.000 0.316 596 H C -1.370 173.781 175.328 -0.295 0.000 1.065 596 H CA -0.803 55.082 56.048 -0.270 0.000 1.264 596 H CB 0.553 30.222 29.762 -0.155 0.000 1.413 596 H HN 0.087 nan 8.280 nan 0.000 0.465 597 L N 3.757 124.507 121.223 -0.789 0.000 2.342 597 L HA 0.269 4.609 4.340 0.001 0.000 0.271 597 L C 0.520 177.173 176.870 -0.362 0.000 1.008 597 L CA -0.661 53.843 54.840 -0.559 0.000 0.818 597 L CB 2.061 43.764 42.059 -0.592 0.000 1.296 597 L HN 0.670 nan 8.230 nan 0.000 0.427 598 T N -1.014 113.416 114.554 -0.206 0.000 2.929 598 T HA 0.758 5.108 4.350 0.001 0.000 0.284 598 T C -0.745 173.966 174.700 0.019 0.000 1.014 598 T CA -0.556 61.493 62.100 -0.085 0.000 1.051 598 T CB 1.337 70.151 68.868 -0.090 0.000 1.028 598 T HN 0.489 nan 8.240 nan 0.000 0.485 599 Y N -0.282 119.957 120.300 -0.103 0.000 2.524 599 Y HA 0.823 5.374 4.550 0.001 0.000 0.347 599 Y C -0.720 175.097 175.900 -0.138 0.000 1.005 599 Y CA -1.545 56.487 58.100 -0.114 0.000 1.025 599 Y CB 1.790 40.170 38.460 -0.134 0.000 1.275 599 Y HN 0.959 nan 8.280 nan 0.000 0.460 600 R N 3.548 124.018 120.500 -0.050 0.000 2.574 600 R HA 0.616 4.957 4.340 0.001 0.000 0.288 600 R C -1.987 174.292 176.300 -0.034 0.000 1.004 600 R CA -0.719 55.292 56.100 -0.148 0.000 0.895 600 R CB 1.481 31.708 30.300 -0.121 0.000 1.191 600 R HN 0.960 nan 8.270 nan 0.000 0.444 601 I N 6.092 126.623 120.570 -0.066 0.000 2.256 601 I HA 0.078 4.248 4.170 0.001 0.000 0.294 601 I C 1.292 177.339 176.117 -0.117 0.000 1.127 601 I CA -0.391 60.848 61.300 -0.102 0.000 1.247 601 I CB 1.375 39.294 38.000 -0.136 0.000 1.460 601 I HN 0.581 nan 8.210 nan 0.000 0.511 602 V N 5.143 125.020 119.914 -0.061 0.000 2.282 602 V HA -0.260 3.861 4.120 0.001 0.000 0.249 602 V C 0.867 176.958 176.094 -0.006 0.000 1.057 602 V CA 1.855 64.153 62.300 -0.005 0.000 1.032 602 V CB -1.112 30.735 31.823 0.039 0.000 0.645 602 V HN 0.992 nan 8.190 nan 0.000 0.447 603 N N -2.397 116.261 118.700 -0.070 0.000 3.157 603 N HA 0.394 5.134 4.740 0.001 0.000 0.291 603 N C -1.453 173.910 175.510 -0.246 0.000 1.515 603 N CA -0.963 52.076 53.050 -0.018 0.000 0.807 603 N CB 1.150 39.701 38.487 0.106 0.000 1.672 603 N HN 0.098 nan 8.380 nan 0.000 0.592 604 Y N -1.581 118.769 120.300 0.084 0.000 2.512 604 Y HA 0.524 5.075 4.550 0.001 0.000 0.348 604 Y C 0.336 176.029 175.900 -0.346 0.000 0.990 604 Y CA -0.879 57.161 58.100 -0.100 0.000 1.033 604 Y CB 2.482 40.907 38.460 -0.058 0.000 1.259 604 Y HN 0.621 nan 8.280 nan 0.000 0.461 605 T N 2.989 117.155 114.554 -0.646 0.000 2.910 605 T HA 0.232 4.583 4.350 0.001 0.000 0.293 605 T C -1.870 172.695 174.700 -0.225 0.000 1.015 605 T CA -1.842 59.882 62.100 -0.626 0.000 1.094 605 T CB 0.898 69.142 68.868 -1.039 0.000 0.968 605 T HN 0.431 nan 8.240 nan 0.000 0.521 606 P HA 0.034 nan 4.420 nan 0.000 0.221 606 P C 0.811 178.085 177.300 -0.042 0.000 1.150 606 P CA 0.494 63.561 63.100 -0.056 0.000 0.800 606 P CB 0.162 31.845 31.700 -0.029 0.000 0.787 607 D N -0.682 119.695 120.400 -0.037 0.000 2.221 607 D HA -0.061 4.579 4.640 0.001 0.000 0.204 607 D C 0.751 177.059 176.300 0.012 0.000 0.982 607 D CA 1.102 55.105 54.000 0.005 0.000 0.857 607 D CB -0.079 40.761 40.800 0.068 0.000 0.934 607 D HN 0.248 nan 8.370 nan 0.000 0.475 608 L N -0.100 121.117 121.223 -0.010 0.000 2.424 608 L HA 0.373 4.713 4.340 0.001 0.000 0.258 608 L C -2.470 174.393 176.870 -0.011 0.000 0.995 608 L CA -2.116 52.729 54.840 0.007 0.000 0.821 608 L CB 2.754 44.836 42.059 0.039 0.000 1.383 608 L HN -0.278 nan 8.230 nan 0.000 0.410 609 P HA 0.158 nan 4.420 nan 0.000 0.275 609 P C -0.213 177.063 177.300 -0.041 0.000 1.228 609 P CA -0.430 62.648 63.100 -0.035 0.000 0.786 609 P CB 1.061 32.745 31.700 -0.027 0.000 0.927 610 K N 1.679 122.004 120.400 -0.126 0.000 2.077 610 K HA -0.240 4.081 4.320 0.001 0.000 0.213 610 K C 1.441 178.012 176.600 -0.049 0.000 1.051 610 K CA 2.458 58.610 56.287 -0.226 0.000 0.929 610 K CB -0.640 31.532 32.500 -0.547 0.000 0.715 610 K HN 0.629 nan 8.250 nan 0.000 0.451 611 D N 0.769 121.147 120.400 -0.037 0.000 2.178 611 D HA -0.146 4.494 4.640 0.001 0.000 0.201 611 D C 1.733 178.061 176.300 0.048 0.000 0.980 611 D CA 1.498 55.508 54.000 0.017 0.000 0.842 611 D CB -0.256 40.546 40.800 0.003 0.000 0.948 611 D HN 0.180 nan 8.370 nan 0.000 0.472 612 A N 0.764 123.609 122.820 0.042 0.000 1.902 612 A HA -0.064 4.257 4.320 0.001 0.000 0.217 612 A C 2.595 180.226 177.584 0.078 0.000 1.181 612 A CA 1.714 53.782 52.037 0.052 0.000 0.623 612 A CB -0.877 18.151 19.000 0.046 0.000 0.818 612 A HN 0.188 nan 8.150 nan 0.000 0.443 613 V N 0.800 120.784 119.914 0.116 0.000 2.233 613 V HA -0.275 3.846 4.120 0.001 0.000 0.247 613 V C 2.216 178.388 176.094 0.130 0.000 1.050 613 V CA 2.413 64.802 62.300 0.147 0.000 1.010 613 V CB -0.955 31.043 31.823 0.291 0.000 0.637 613 V HN 0.505 nan 8.190 nan 0.000 0.444 614 D N 0.087 120.604 120.400 0.194 0.000 2.158 614 D HA -0.137 4.504 4.640 0.001 0.000 0.197 614 D C 2.412 178.775 176.300 0.105 0.000 0.995 614 D CA 1.742 55.846 54.000 0.174 0.000 0.846 614 D CB -0.277 40.647 40.800 0.205 0.000 0.941 614 D HN 0.405 nan 8.370 nan 0.000 0.456 615 S N 0.106 115.854 115.700 0.079 0.000 2.371 615 S HA -0.037 4.434 4.470 0.001 0.000 0.224 615 S C 2.104 176.726 174.600 0.037 0.000 1.029 615 S CA 0.852 59.081 58.200 0.047 0.000 0.978 615 S CB -0.164 63.053 63.200 0.029 0.000 0.833 615 S HN 0.369 nan 8.310 nan 0.000 0.466 616 A N 1.252 124.104 122.820 0.054 0.000 1.933 616 A HA -0.051 4.269 4.320 0.001 0.000 0.218 616 A C 2.295 179.935 177.584 0.093 0.000 1.175 616 A CA 1.473 53.572 52.037 0.104 0.000 0.628 616 A CB -0.818 18.237 19.000 0.092 0.000 0.814 616 A HN 0.346 nan 8.150 nan 0.000 0.444 617 V N -0.128 119.781 119.914 -0.008 0.000 2.283 617 V HA -0.246 3.874 4.120 0.001 0.000 0.243 617 V C 2.360 178.367 176.094 -0.144 0.000 1.039 617 V CA 2.211 64.446 62.300 -0.109 0.000 1.016 617 V CB -0.937 30.802 31.823 -0.140 0.000 0.650 617 V HN 0.638 nan 8.190 nan 0.000 0.449 618 E N 0.131 120.289 120.200 -0.070 0.000 2.118 618 E HA -0.249 4.101 4.350 0.001 0.000 0.195 618 E C 2.270 178.857 176.600 -0.021 0.000 0.992 618 E CA 1.381 57.747 56.400 -0.056 0.000 0.804 618 E CB -0.163 29.562 29.700 0.041 0.000 0.741 618 E HN 0.574 nan 8.360 nan 0.000 0.458 619 K N 0.356 120.773 120.400 0.029 0.000 2.057 619 K HA -0.051 4.269 4.320 0.001 0.000 0.206 619 K C 2.259 179.008 176.600 0.249 0.000 1.050 619 K CA 0.963 57.291 56.287 0.068 0.000 0.935 619 K CB -0.121 32.324 32.500 -0.090 0.000 0.715 619 K HN 0.051 nan 8.250 nan 0.000 0.439 620 A N 1.636 124.636 122.820 0.300 0.000 1.908 620 A HA -0.156 4.165 4.320 0.001 0.000 0.218 620 A C 2.155 179.774 177.584 0.059 0.000 1.181 620 A CA 1.356 53.494 52.037 0.169 0.000 0.627 620 A CB -0.693 18.316 19.000 0.016 0.000 0.818 620 A HN 0.149 nan 8.150 nan 0.000 0.445 621 L N -0.837 120.331 121.223 -0.092 0.000 2.027 621 L HA -0.187 4.153 4.340 0.001 0.000 0.206 621 L C 2.631 179.521 176.870 0.032 0.000 1.074 621 L CA 1.854 56.542 54.840 -0.252 0.000 0.745 621 L CB -0.449 41.228 42.059 -0.637 0.000 0.898 621 L HN 0.414 nan 8.230 nan 0.000 0.433 622 K N 0.139 120.570 120.400 0.053 0.000 2.074 622 K HA -0.210 4.111 4.320 0.001 0.000 0.209 622 K C 2.035 178.687 176.600 0.088 0.000 1.048 622 K CA 1.688 58.036 56.287 0.103 0.000 0.926 622 K CB -0.123 32.418 32.500 0.068 0.000 0.713 622 K HN 0.079 nan 8.250 nan 0.000 0.444 623 V N 0.030 119.961 119.914 0.029 0.000 2.324 623 V HA -0.281 3.840 4.120 0.001 0.000 0.250 623 V C 1.799 177.762 176.094 -0.219 0.000 1.060 623 V CA 2.220 64.447 62.300 -0.122 0.000 1.042 623 V CB -0.552 31.136 31.823 -0.225 0.000 0.650 623 V HN 0.478 nan 8.190 nan 0.000 0.450 624 W N -0.234 121.148 121.300 0.137 0.000 2.518 624 W HA -0.011 4.650 4.660 0.001 0.000 0.273 624 W C 2.461 179.073 176.519 0.155 0.000 1.247 624 W CA 0.621 58.055 57.345 0.148 0.000 1.288 624 W CB -0.153 29.411 29.460 0.174 0.000 1.107 624 W HN 0.217 nan 8.180 nan 0.000 0.586 625 E N 0.852 121.267 120.200 0.358 0.000 2.051 625 E HA -0.225 4.125 4.350 0.001 0.000 0.192 625 E C 1.718 178.401 176.600 0.139 0.000 0.991 625 E CA 1.476 58.015 56.400 0.231 0.000 0.799 625 E CB -0.286 29.547 29.700 0.222 0.000 0.748 625 E HN 0.418 nan 8.360 nan 0.000 0.449 626 E N 0.160 120.425 120.200 0.107 0.000 2.219 626 E HA -0.178 4.173 4.350 0.001 0.000 0.198 626 E C 1.752 178.388 176.600 0.061 0.000 0.998 626 E CA 1.477 57.914 56.400 0.062 0.000 0.818 626 E CB 0.031 29.748 29.700 0.028 0.000 0.741 626 E HN 0.236 nan 8.360 nan 0.000 0.477 627 V N -2.285 117.684 119.914 0.092 0.000 3.176 627 V HA 0.254 4.375 4.120 0.001 0.000 0.332 627 V C 0.184 176.355 176.094 0.129 0.000 1.414 627 V CA 0.175 62.533 62.300 0.096 0.000 1.133 627 V CB 0.047 31.924 31.823 0.089 0.000 1.088 627 V HN 0.141 nan 8.190 nan 0.000 0.473 628 T N -3.432 111.199 114.554 0.129 0.000 2.787 628 T HA 0.594 4.945 4.350 0.001 0.000 0.297 628 T C -2.864 171.871 174.700 0.058 0.000 1.221 628 T CA -0.829 61.343 62.100 0.119 0.000 1.006 628 T CB 1.855 70.809 68.868 0.143 0.000 1.328 628 T HN -0.015 nan 8.240 nan 0.000 0.509 629 P HA 0.313 nan 4.420 nan 0.000 0.262 629 P C 0.072 177.323 177.300 -0.081 0.000 1.304 629 P CA -0.275 62.824 63.100 -0.001 0.000 0.859 629 P CB -0.013 31.701 31.700 0.025 0.000 1.310 630 L N 0.280 121.403 121.223 -0.167 0.000 2.410 630 L HA 0.223 4.564 4.340 0.001 0.000 0.273 630 L C 0.641 177.255 176.870 -0.427 0.000 1.152 630 L CA 0.526 55.130 54.840 -0.393 0.000 0.855 630 L CB 0.194 41.909 42.059 -0.573 0.000 1.129 630 L HN -0.115 nan 8.230 nan 0.000 0.463 631 T N 2.118 116.355 114.554 -0.529 0.000 2.924 631 T HA 0.695 5.046 4.350 0.001 0.000 0.291 631 T C -0.764 173.482 174.700 -0.756 0.000 1.045 631 T CA -0.434 61.460 62.100 -0.343 0.000 1.015 631 T CB 1.535 70.435 68.868 0.053 0.000 1.103 631 T HN 0.141 nan 8.240 nan 0.000 0.496 632 F N 0.277 120.165 119.950 -0.104 0.000 2.576 632 F HA 0.680 5.208 4.527 0.001 0.000 0.313 632 F C 0.326 176.127 175.800 0.003 0.000 1.078 632 F CA -0.790 57.111 58.000 -0.166 0.000 0.921 632 F CB 2.492 41.471 39.000 -0.035 0.000 1.232 632 F HN 0.411 nan 8.300 nan 0.000 0.459 633 S N 0.987 116.783 115.700 0.160 0.000 2.549 633 S HA 0.545 5.015 4.470 0.001 0.000 0.280 633 S C -1.103 173.371 174.600 -0.210 0.000 1.109 633 S CA -0.808 57.467 58.200 0.125 0.000 0.905 633 S CB 2.393 65.728 63.200 0.225 0.000 1.081 633 S HN 0.614 nan 8.310 nan 0.000 0.477 634 R N 2.076 122.305 120.500 -0.451 0.000 2.349 634 R HA 0.603 4.943 4.340 0.001 0.000 0.299 634 R C -1.320 174.617 176.300 -0.605 0.000 1.027 634 R CA -0.365 55.150 56.100 -0.975 0.000 0.958 634 R CB 0.416 30.110 30.300 -1.010 0.000 1.047 634 R HN 0.572 nan 8.270 nan 0.000 0.468 635 L N 4.914 125.768 121.223 -0.614 0.000 2.341 635 L HA 0.328 4.669 4.340 0.001 0.000 0.278 635 L C -0.417 176.189 176.870 -0.440 0.000 1.005 635 L CA -0.605 54.031 54.840 -0.340 0.000 0.818 635 L CB 1.727 43.679 42.059 -0.178 0.000 1.259 635 L HN 0.841 nan 8.230 nan 0.000 0.418 636 Y N 0.530 120.795 120.300 -0.058 0.000 2.462 636 Y HA 0.104 4.654 4.550 0.001 0.000 0.261 636 Y C 0.603 176.501 175.900 -0.002 0.000 1.146 636 Y CA -0.427 57.660 58.100 -0.022 0.000 1.283 636 Y CB 0.594 39.049 38.460 -0.008 0.000 1.090 636 Y HN 0.543 nan 8.280 nan 0.000 0.526 637 E N -1.400 118.856 120.200 0.094 0.000 2.390 637 E HA 0.595 4.945 4.350 0.001 0.000 0.277 637 E C 0.027 176.644 176.600 0.029 0.000 0.939 637 E CA -0.740 55.699 56.400 0.065 0.000 0.769 637 E CB 2.151 31.894 29.700 0.072 0.000 1.251 637 E HN 0.072 nan 8.360 nan 0.000 0.450 638 G N 1.170 109.985 108.800 0.025 0.000 2.660 638 G HA2 -0.186 3.775 3.960 0.001 0.000 0.215 638 G HA3 -0.186 3.775 3.960 0.001 0.000 0.215 638 G C -0.971 173.933 174.900 0.006 0.000 1.345 638 G CA -0.105 45.004 45.100 0.015 0.000 0.877 638 G HN 0.732 nan 8.290 nan 0.000 0.549 639 E N 0.253 120.456 120.200 0.005 0.000 2.081 639 E HA 0.655 5.006 4.350 0.001 0.000 0.276 639 E C 0.510 177.106 176.600 -0.006 0.000 0.950 639 E CA 0.463 56.865 56.400 0.005 0.000 0.776 639 E CB 0.797 30.504 29.700 0.011 0.000 1.094 639 E HN 1.169 nan 8.360 nan 0.000 0.402 640 A N 3.953 126.764 122.820 -0.015 0.000 2.295 640 A HA 0.285 4.606 4.320 0.001 0.000 0.318 640 A C 0.613 178.187 177.584 -0.017 0.000 1.134 640 A CA -0.555 51.462 52.037 -0.034 0.000 0.827 640 A CB 0.638 19.602 19.000 -0.061 0.000 1.136 640 A HN 0.769 nan 8.150 nan 0.000 0.493 641 D N 0.625 120.987 120.400 -0.064 0.000 2.106 641 D HA -0.138 4.503 4.640 0.001 0.000 0.191 641 D C 0.405 176.717 176.300 0.020 0.000 0.997 641 D CA 1.762 55.712 54.000 -0.084 0.000 0.834 641 D CB -0.086 40.439 40.800 -0.458 0.000 0.956 641 D HN 0.541 nan 8.370 nan 0.000 0.448 642 I N 2.122 122.689 120.570 -0.004 0.000 2.313 642 I HA 0.066 4.236 4.170 0.001 0.000 0.286 642 I C 0.041 176.206 176.117 0.081 0.000 1.091 642 I CA -0.315 61.028 61.300 0.071 0.000 1.216 642 I CB 0.558 38.586 38.000 0.045 0.000 1.434 642 I HN -0.215 nan 8.210 nan 0.000 0.487 643 M N 6.854 126.505 119.600 0.086 0.000 2.143 643 M HA 0.396 4.877 4.480 0.001 0.000 0.348 643 M C -0.208 176.162 176.300 0.118 0.000 1.375 643 M CA 0.023 55.375 55.300 0.087 0.000 1.124 643 M CB 0.727 33.383 32.600 0.092 0.000 1.669 643 M HN 0.371 nan 8.290 nan 0.000 0.469 644 I N 2.955 123.576 120.570 0.086 0.000 2.412 644 I HA 0.459 4.630 4.170 0.001 0.000 0.296 644 I C 0.282 176.407 176.117 0.013 0.000 0.987 644 I CA -0.255 61.086 61.300 0.068 0.000 1.180 644 I CB 1.750 39.735 38.000 -0.025 0.000 1.340 644 I HN 0.769 nan 8.210 nan 0.000 0.455 645 S N 4.826 120.553 115.700 0.045 0.000 2.615 645 S HA 0.657 5.127 4.470 0.001 0.000 0.269 645 S C -1.171 173.351 174.600 -0.129 0.000 1.161 645 S CA -0.861 57.334 58.200 -0.009 0.000 0.817 645 S CB 1.584 64.856 63.200 0.121 0.000 1.131 645 S HN 0.276 nan 8.310 nan 0.000 0.467 646 F N 0.710 120.685 119.950 0.042 0.000 2.450 646 F HA 0.865 5.393 4.527 0.001 0.000 0.332 646 F C 0.624 176.464 175.800 0.067 0.000 1.093 646 F CA -0.072 57.963 58.000 0.058 0.000 1.003 646 F CB 2.141 41.134 39.000 -0.011 0.000 1.151 646 F HN 1.057 nan 8.300 nan 0.000 0.474 647 A N 1.691 124.655 122.820 0.240 0.000 2.572 647 A HA 0.835 5.155 4.320 0.001 0.000 0.295 647 A C -1.860 175.855 177.584 0.218 0.000 1.072 647 A CA -0.732 51.386 52.037 0.136 0.000 0.691 647 A CB 1.543 20.389 19.000 -0.257 0.000 1.291 647 A HN 0.474 nan 8.150 nan 0.000 0.404 648 V N 4.033 124.086 119.914 0.231 0.000 2.448 648 V HA 0.506 4.626 4.120 0.001 0.000 0.295 648 V C 0.768 177.056 176.094 0.324 0.000 1.025 648 V CA -0.806 61.641 62.300 0.246 0.000 0.859 648 V CB 1.150 33.071 31.823 0.163 0.000 0.988 648 V HN 1.066 nan 8.190 nan 0.000 0.431 649 R N 2.440 123.158 120.500 0.363 0.000 3.731 649 R HA -0.270 4.071 4.340 0.001 0.000 0.488 649 R C 0.600 177.127 176.300 0.377 0.000 0.241 649 R CA 1.677 57.972 56.100 0.325 0.000 1.531 649 R CB -0.948 29.470 30.300 0.196 0.000 0.923 649 R HN 0.851 nan 8.270 nan 0.000 0.596 650 E N 3.545 123.877 120.200 0.220 0.000 2.180 650 E HA 0.080 4.430 4.350 0.001 0.000 0.283 650 E C 0.248 176.933 176.600 0.141 0.000 1.061 650 E CA 0.231 56.689 56.400 0.097 0.000 0.861 650 E CB 0.192 29.918 29.700 0.043 0.000 1.056 650 E HN 0.501 nan 8.360 nan 0.000 0.407 651 H N 3.099 122.191 119.070 0.036 0.000 2.637 651 H HA 0.337 4.893 4.556 0.001 0.000 0.245 651 H C 0.671 175.993 175.328 -0.011 0.000 1.190 651 H CA -0.144 55.915 56.048 0.019 0.000 0.934 651 H CB 0.148 29.917 29.762 0.012 0.000 1.950 651 H HN 0.646 nan 8.280 nan 0.000 0.614 652 G N 1.543 110.249 108.800 -0.157 0.000 2.131 652 G HA2 -0.252 3.708 3.960 0.001 0.000 0.223 652 G HA3 -0.252 3.708 3.960 0.001 0.000 0.223 652 G C -0.443 174.403 174.900 -0.090 0.000 0.990 652 G CA 0.258 45.312 45.100 -0.078 0.000 0.671 652 G HN 0.789 nan 8.290 nan 0.000 0.521 653 D N -1.773 118.520 120.400 -0.179 0.000 2.781 653 D HA 0.659 5.299 4.640 0.001 0.000 0.295 653 D C 0.778 177.102 176.300 0.041 0.000 1.143 653 D CA -1.231 52.731 54.000 -0.063 0.000 1.076 653 D CB -0.202 40.609 40.800 0.018 0.000 1.444 653 D HN -0.162 nan 8.370 nan 0.000 0.567 654 F N -0.969 118.806 119.950 -0.290 0.000 2.325 654 F HA 0.128 4.655 4.527 0.001 0.000 0.299 654 F C 0.404 175.735 175.800 -0.781 0.000 1.090 654 F CA 0.232 57.873 58.000 -0.597 0.000 1.392 654 F CB -0.737 37.737 39.000 -0.877 0.000 1.053 654 F HN 0.228 nan 8.300 nan 0.000 0.521 655 Y N 1.064 121.424 120.300 0.100 0.000 2.587 655 Y HA 0.394 4.945 4.550 0.001 0.000 0.328 655 Y C -2.302 173.622 175.900 0.040 0.000 0.980 655 Y CA -3.389 54.744 58.100 0.055 0.000 1.272 655 Y CB 0.145 38.602 38.460 -0.004 0.000 1.094 655 Y HN -0.189 nan 8.280 nan 0.000 0.503 656 P HA 0.069 nan 4.420 nan 0.000 0.272 656 P C -0.338 177.072 177.300 0.183 0.000 1.223 656 P CA -0.064 63.094 63.100 0.096 0.000 0.784 656 P CB 0.806 32.555 31.700 0.082 0.000 0.923 657 F N 1.143 121.301 119.950 0.346 0.000 2.399 657 F HA 0.103 4.630 4.527 0.001 0.000 0.313 657 F C 1.654 177.534 175.800 0.134 0.000 1.202 657 F CA -0.008 58.106 58.000 0.189 0.000 1.192 657 F CB 0.579 39.634 39.000 0.092 0.000 1.256 657 F HN 0.350 nan 8.300 nan 0.000 0.558 658 D N -0.506 120.094 120.400 0.332 0.000 2.440 658 D HA 0.362 5.003 4.640 0.001 0.000 0.216 658 D C 0.539 176.906 176.300 0.111 0.000 1.150 658 D CA 0.258 54.367 54.000 0.183 0.000 0.832 658 D CB 0.216 41.105 40.800 0.148 0.000 0.992 658 D HN 0.762 nan 8.370 nan 0.000 0.502 659 G N 0.588 109.448 108.800 0.101 0.000 2.660 659 G HA2 -0.160 3.801 3.960 0.001 0.000 0.247 659 G HA3 -0.160 3.801 3.960 0.001 0.000 0.247 659 G C -2.693 172.198 174.900 -0.016 0.000 1.328 659 G CA -0.901 44.224 45.100 0.041 0.000 0.884 659 G HN 0.166 nan 8.290 nan 0.000 0.531 660 P HA 0.410 nan 4.420 nan 0.000 0.262 660 P C 0.929 178.182 177.300 -0.079 0.000 1.182 660 P CA 2.278 65.331 63.100 -0.079 0.000 0.761 660 P CB 0.489 32.152 31.700 -0.061 0.000 0.795 661 G N 2.730 111.455 108.800 -0.126 0.000 2.741 661 G HA2 -0.267 3.694 3.960 0.001 0.000 0.222 661 G HA3 -0.267 3.694 3.960 0.001 0.000 0.222 661 G C 0.122 174.972 174.900 -0.084 0.000 1.364 661 G CA 0.080 45.114 45.100 -0.111 0.000 0.866 661 G HN 0.681 nan 8.290 nan 0.000 0.555 662 N N -2.322 116.341 118.700 -0.061 0.000 1.188 662 N HA -0.278 4.462 4.740 0.001 0.000 0.128 662 N C 0.655 176.144 175.510 -0.035 0.000 0.759 662 N CA 2.039 55.070 53.050 -0.031 0.000 0.905 662 N CB -1.010 37.480 38.487 0.004 0.000 1.156 662 N HN 1.541 nan 8.380 nan 0.000 0.553 663 V N 1.954 121.880 119.914 0.019 0.000 2.557 663 V HA -0.065 4.056 4.120 0.001 0.000 0.301 663 V C 1.336 177.404 176.094 -0.044 0.000 1.026 663 V CA 0.838 63.167 62.300 0.049 0.000 1.137 663 V CB 0.050 31.987 31.823 0.190 0.000 0.917 663 V HN 0.350 nan 8.190 nan 0.000 0.484 664 L N 3.857 125.036 121.223 -0.072 0.000 2.425 664 L HA 0.566 4.906 4.340 0.001 0.000 0.215 664 L C 0.828 177.656 176.870 -0.069 0.000 1.065 664 L CA 0.928 55.698 54.840 -0.117 0.000 0.842 664 L CB 0.012 42.003 42.059 -0.114 0.000 1.033 664 L HN 0.800 nan 8.230 nan 0.000 0.474 665 A N -0.687 122.098 122.820 -0.059 0.000 2.544 665 A HA 0.578 4.898 4.320 0.001 0.000 0.291 665 A C -1.626 176.013 177.584 0.092 0.000 1.055 665 A CA -0.563 51.396 52.037 -0.130 0.000 0.651 665 A CB 0.878 19.603 19.000 -0.459 0.000 1.296 665 A HN 0.345 nan 8.150 nan 0.000 0.431 666 H N -1.150 117.984 119.070 0.107 0.000 3.038 666 H HA 0.834 5.391 4.556 0.001 0.000 0.362 666 H C -0.798 174.404 175.328 -0.210 0.000 1.167 666 H CA -0.530 55.496 56.048 -0.037 0.000 1.197 666 H CB 1.620 31.344 29.762 -0.062 0.000 1.840 666 H HN 1.601 nan 8.280 nan 0.000 0.540 667 A N 2.301 125.054 122.820 -0.112 0.000 2.515 667 A HA 0.607 4.928 4.320 0.001 0.000 0.296 667 A C -1.964 175.400 177.584 -0.366 0.000 1.094 667 A CA -0.796 51.147 52.037 -0.157 0.000 0.718 667 A CB 1.551 20.578 19.000 0.044 0.000 1.307 667 A HN 0.536 nan 8.150 nan 0.000 0.408 668 Y N 0.387 120.579 120.300 -0.180 0.000 2.419 668 Y HA 0.614 5.165 4.550 0.001 0.000 0.328 668 Y C 1.010 176.689 175.900 -0.368 0.000 1.162 668 Y CA -0.101 57.821 58.100 -0.297 0.000 1.174 668 Y CB 1.309 39.597 38.460 -0.288 0.000 1.228 668 Y HN 0.909 nan 8.280 nan 0.000 0.473 669 A N 2.819 125.284 122.820 -0.592 0.000 2.429 669 A HA 0.343 4.664 4.320 0.001 0.000 0.242 669 A C -2.481 174.794 177.584 -0.516 0.000 1.088 669 A CA -1.246 50.295 52.037 -0.825 0.000 0.784 669 A CB -0.616 17.549 19.000 -1.391 0.000 1.038 669 A HN 0.510 nan 8.150 nan 0.000 0.501 670 P HA 0.417 nan 4.420 nan 0.000 0.267 670 P C 0.416 177.177 177.300 -0.898 0.000 1.200 670 P CA 1.386 63.766 63.100 -1.200 0.000 0.772 670 P CB 0.662 31.470 31.700 -1.487 0.000 0.855 671 G N 1.672 109.894 108.800 -0.963 0.000 2.359 671 G HA2 0.193 4.154 3.960 0.001 0.000 0.314 671 G HA3 0.193 4.154 3.960 0.001 0.000 0.314 671 G C -3.333 171.478 174.900 -0.147 0.000 1.364 671 G CA -0.876 43.980 45.100 -0.407 0.000 0.978 671 G HN 0.357 nan 8.290 nan 0.000 0.615 672 P HA 0.528 nan 4.420 nan 0.000 0.276 672 P C 1.196 178.478 177.300 -0.030 0.000 1.252 672 P CA 1.418 64.528 63.100 0.015 0.000 0.802 672 P CB 1.089 32.788 31.700 -0.002 0.000 1.035 673 G N 1.422 110.218 108.800 -0.007 0.000 2.561 673 G HA2 -0.373 3.587 3.960 0.001 0.000 0.289 673 G HA3 -0.373 3.587 3.960 0.001 0.000 0.289 673 G C 0.847 175.688 174.900 -0.097 0.000 1.169 673 G CA 0.371 45.438 45.100 -0.054 0.000 0.980 673 G HN 0.519 nan 8.290 nan 0.000 0.550 674 I N 2.856 123.301 120.570 -0.208 0.000 2.423 674 I HA -0.008 4.162 4.170 0.001 0.000 0.254 674 I C 1.309 177.174 176.117 -0.420 0.000 1.151 674 I CA 1.118 62.195 61.300 -0.372 0.000 1.421 674 I CB -0.883 36.745 38.000 -0.619 0.000 1.079 674 I HN 0.497 nan 8.210 nan 0.000 0.431 675 N N 0.445 118.982 118.700 -0.272 0.000 2.416 675 N HA 0.361 5.101 4.740 0.001 0.000 0.246 675 N C 1.117 176.652 175.510 0.041 0.000 1.260 675 N CA 1.144 54.097 53.050 -0.161 0.000 0.897 675 N CB 0.161 38.525 38.487 -0.205 0.000 1.110 675 N HN 0.323 nan 8.380 nan 0.000 0.439 676 G N -0.072 108.791 108.800 0.105 0.000 2.228 676 G HA2 -0.291 3.669 3.960 0.001 0.000 0.270 676 G HA3 -0.291 3.669 3.960 0.001 0.000 0.270 676 G C -0.430 174.608 174.900 0.230 0.000 0.976 676 G CA 0.403 45.707 45.100 0.339 0.000 0.636 676 G HN 0.616 nan 8.290 nan 0.000 0.542 677 D N 0.667 121.151 120.400 0.140 0.000 2.339 677 D HA 0.612 5.252 4.640 0.001 0.000 0.245 677 D C 0.427 176.756 176.300 0.049 0.000 1.115 677 D CA 0.877 54.928 54.000 0.085 0.000 0.917 677 D CB 1.409 42.217 40.800 0.013 0.000 1.192 677 D HN 0.776 nan 8.370 nan 0.000 0.428 678 A N 2.155 124.998 122.820 0.039 0.000 2.340 678 A HA 0.407 4.727 4.320 0.001 0.000 0.297 678 A C -0.980 176.686 177.584 0.136 0.000 1.195 678 A CA -0.652 51.396 52.037 0.018 0.000 0.769 678 A CB 0.207 19.270 19.000 0.105 0.000 1.163 678 A HN 0.631 nan 8.150 nan 0.000 0.472 679 H N 0.930 120.097 119.070 0.162 0.000 2.458 679 H HA 0.584 5.140 4.556 0.001 0.000 0.330 679 H C -1.394 173.911 175.328 -0.039 0.000 1.111 679 H CA -0.421 55.753 56.048 0.209 0.000 1.245 679 H CB 1.540 31.524 29.762 0.369 0.000 1.456 679 H HN 0.561 nan 8.280 nan 0.000 0.488 680 F N 0.944 120.841 119.950 -0.088 0.000 2.493 680 F HA 0.098 4.625 4.527 0.001 0.000 0.329 680 F C 0.236 175.881 175.800 -0.259 0.000 1.126 680 F CA -1.168 56.654 58.000 -0.297 0.000 0.937 680 F CB 1.268 39.775 39.000 -0.823 0.000 1.146 680 F HN 0.522 nan 8.300 nan 0.000 0.442 681 D N 2.742 122.826 120.400 -0.527 0.000 2.363 681 D HA -0.061 4.580 4.640 0.001 0.000 0.263 681 D C 0.823 177.209 176.300 0.144 0.000 1.258 681 D CA 0.551 54.105 54.000 -0.743 0.000 0.907 681 D CB 0.542 40.715 40.800 -1.044 0.000 1.107 681 D HN 0.497 nan 8.370 nan 0.000 0.495 682 D N 2.335 122.870 120.400 0.225 0.000 2.371 682 D HA -0.111 4.530 4.640 0.001 0.000 0.221 682 D C 0.369 176.712 176.300 0.071 0.000 0.986 682 D CA 0.296 54.490 54.000 0.325 0.000 0.899 682 D CB 0.294 41.249 40.800 0.258 0.000 0.902 682 D HN 0.424 nan 8.370 nan 0.000 0.530 683 D N 0.757 121.141 120.400 -0.026 0.000 2.338 683 D HA -0.018 4.622 4.640 0.001 0.000 0.239 683 D C 0.043 176.226 176.300 -0.195 0.000 1.095 683 D CA 0.514 54.466 54.000 -0.080 0.000 0.888 683 D CB 0.267 41.038 40.800 -0.048 0.000 0.899 683 D HN 0.250 nan 8.370 nan 0.000 0.525 684 E N 0.049 120.041 120.200 -0.346 0.000 2.227 684 E HA 0.210 4.561 4.350 0.001 0.000 0.268 684 E C -0.322 175.888 176.600 -0.650 0.000 0.907 684 E CA -0.820 55.213 56.400 -0.611 0.000 0.786 684 E CB 1.374 30.419 29.700 -1.092 0.000 1.191 684 E HN -0.138 nan 8.360 nan 0.000 0.411 685 Q N 1.859 121.362 119.800 -0.495 0.000 2.472 685 Q HA 0.137 4.477 4.340 0.001 0.000 0.227 685 Q C -1.326 174.482 176.000 -0.319 0.000 1.156 685 Q CA -0.101 55.521 55.803 -0.302 0.000 0.924 685 Q CB -0.013 28.624 28.738 -0.169 0.000 1.354 685 Q HN 0.355 nan 8.270 nan 0.000 0.525 686 W N 2.340 123.634 121.300 -0.011 0.000 2.181 686 W HA 0.353 5.013 4.660 0.001 0.000 0.335 686 W C 0.689 177.217 176.519 0.015 0.000 1.310 686 W CA -0.111 57.246 57.345 0.019 0.000 1.226 686 W CB 1.075 30.575 29.460 0.066 0.000 1.155 686 W HN 0.413 nan 8.180 nan 0.000 0.565 687 T N 1.259 115.993 114.554 0.299 0.000 2.843 687 T HA 0.160 4.511 4.350 0.001 0.000 0.302 687 T C 0.477 175.281 174.700 0.174 0.000 1.232 687 T CA -0.799 61.407 62.100 0.177 0.000 1.009 687 T CB 1.721 70.653 68.868 0.107 0.000 1.254 687 T HN 0.523 nan 8.240 nan 0.000 0.504 688 K N 0.318 120.789 120.400 0.118 0.000 2.305 688 K HA 0.074 4.395 4.320 0.001 0.000 0.199 688 K C 0.341 176.994 176.600 0.088 0.000 1.047 688 K CA 1.215 57.559 56.287 0.096 0.000 0.976 688 K CB 0.092 32.627 32.500 0.059 0.000 0.765 688 K HN 0.696 nan 8.250 nan 0.000 0.474 689 D N -1.863 118.589 120.400 0.086 0.000 2.577 689 D HA -0.015 4.626 4.640 0.001 0.000 0.248 689 D C 0.742 177.105 176.300 0.104 0.000 1.181 689 D CA -0.113 53.933 54.000 0.077 0.000 1.083 689 D CB -0.097 40.734 40.800 0.052 0.000 1.198 689 D HN -0.036 nan 8.370 nan 0.000 0.626 690 T N -4.762 109.845 114.554 0.088 0.000 3.092 690 T HA 0.145 4.496 4.350 0.001 0.000 0.258 690 T C 1.291 176.044 174.700 0.089 0.000 1.031 690 T CA 0.007 62.171 62.100 0.107 0.000 0.925 690 T CB -0.630 68.286 68.868 0.080 0.000 1.036 690 T HN 0.241 nan 8.240 nan 0.000 0.544 691 T N 1.425 116.018 114.554 0.064 0.000 2.759 691 T HA 0.178 4.528 4.350 0.001 0.000 0.269 691 T C 1.296 176.012 174.700 0.027 0.000 1.042 691 T CA 1.544 63.667 62.100 0.040 0.000 1.140 691 T CB -0.400 68.485 68.868 0.028 0.000 0.864 691 T HN 0.719 nan 8.240 nan 0.000 0.455 692 G N 0.030 108.847 108.800 0.028 0.000 3.259 692 G HA2 0.442 4.403 3.960 0.001 0.000 0.178 692 G HA3 0.442 4.403 3.960 0.001 0.000 0.178 692 G C -0.916 173.973 174.900 -0.019 0.000 1.129 692 G CA -0.493 44.591 45.100 -0.028 0.000 0.816 692 G HN 0.136 nan 8.290 nan 0.000 0.634 693 T N 2.020 116.467 114.554 -0.178 0.000 2.727 693 T HA 0.216 4.566 4.350 0.001 0.000 0.295 693 T C 0.360 175.128 174.700 0.114 0.000 0.915 693 T CA -0.272 61.668 62.100 -0.267 0.000 1.066 693 T CB 0.201 68.608 68.868 -0.769 0.000 0.891 693 T HN 0.415 nan 8.240 nan 0.000 0.516 694 N N 3.296 122.181 118.700 0.308 0.000 2.452 694 N HA -0.018 4.722 4.740 0.001 0.000 0.266 694 N C 1.025 176.803 175.510 0.447 0.000 1.209 694 N CA -0.486 52.783 53.050 0.365 0.000 0.929 694 N CB 0.598 39.290 38.487 0.341 0.000 1.063 694 N HN 0.404 nan 8.380 nan 0.000 0.472 695 L N 6.801 128.278 121.223 0.423 0.000 2.046 695 L HA -0.086 4.255 4.340 0.001 0.000 0.208 695 L C 1.832 178.782 176.870 0.133 0.000 1.077 695 L CA 1.659 56.649 54.840 0.251 0.000 0.747 695 L CB -1.109 41.011 42.059 0.102 0.000 0.896 695 L HN 0.686 nan 8.230 nan 0.000 0.432 696 F N -0.226 119.754 119.950 0.051 0.000 2.069 696 F HA -0.246 4.281 4.527 0.001 0.000 0.298 696 F C 2.112 177.910 175.800 -0.003 0.000 1.113 696 F CA 1.948 59.939 58.000 -0.015 0.000 1.214 696 F CB -0.633 38.325 39.000 -0.069 0.000 0.978 696 F HN 0.055 nan 8.300 nan 0.000 0.474 697 L N -0.137 120.825 121.223 -0.435 0.000 1.990 697 L HA -0.264 4.077 4.340 0.001 0.000 0.213 697 L C 2.426 179.205 176.870 -0.152 0.000 1.072 697 L CA 1.649 56.202 54.840 -0.479 0.000 0.755 697 L CB -0.951 41.065 42.059 -0.071 0.000 0.889 697 L HN 0.107 nan 8.230 nan 0.000 0.432 698 V N -0.177 119.800 119.914 0.105 0.000 2.427 698 V HA -0.251 3.870 4.120 0.001 0.000 0.248 698 V C 2.688 178.883 176.094 0.169 0.000 1.051 698 V CA 1.642 64.051 62.300 0.183 0.000 1.048 698 V CB -0.917 31.094 31.823 0.314 0.000 0.666 698 V HN 0.484 nan 8.190 nan 0.000 0.456 699 A N 0.127 123.044 122.820 0.161 0.000 1.930 699 A HA -0.053 4.267 4.320 0.001 0.000 0.217 699 A C 2.435 180.071 177.584 0.086 0.000 1.175 699 A CA 1.881 54.047 52.037 0.215 0.000 0.627 699 A CB -0.682 18.348 19.000 0.050 0.000 0.815 699 A HN 0.551 nan 8.150 nan 0.000 0.443 700 A N -0.854 121.905 122.820 -0.101 0.000 1.902 700 A HA -0.192 4.128 4.320 0.001 0.000 0.217 700 A C 2.019 179.784 177.584 0.301 0.000 1.181 700 A CA 2.038 54.067 52.037 -0.012 0.000 0.623 700 A CB -0.887 17.863 19.000 -0.415 0.000 0.818 700 A HN 0.806 nan 8.150 nan 0.000 0.443 701 H N -0.709 118.416 119.070 0.092 0.000 2.357 701 H HA -0.063 4.494 4.556 0.001 0.000 0.301 701 H C 1.942 177.253 175.328 -0.029 0.000 1.082 701 H CA 1.587 57.688 56.048 0.087 0.000 1.342 701 H CB 0.132 29.938 29.762 0.072 0.000 1.389 701 H HN 0.350 nan 8.280 nan 0.000 0.511 702 E N 0.520 120.834 120.200 0.189 0.000 2.106 702 E HA -0.118 4.232 4.350 0.001 0.000 0.192 702 E C 2.344 178.978 176.600 0.057 0.000 0.984 702 E CA 0.976 57.448 56.400 0.119 0.000 0.806 702 E CB -0.115 29.545 29.700 -0.067 0.000 0.750 702 E HN 0.629 nan 8.360 nan 0.000 0.458 703 I N 0.611 121.219 120.570 0.062 0.000 2.676 703 I HA -0.098 4.072 4.170 0.001 0.000 0.259 703 I C 2.305 178.257 176.117 -0.276 0.000 1.194 703 I CA 0.726 62.013 61.300 -0.021 0.000 1.473 703 I CB -0.334 37.676 38.000 0.016 0.000 1.096 703 I HN 0.079 nan 8.210 nan 0.000 0.443 704 G N 0.576 109.161 108.800 -0.359 0.000 2.476 704 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 704 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 704 G C 1.524 176.250 174.900 -0.291 0.000 1.164 704 G CA 0.885 45.594 45.100 -0.650 0.000 0.768 704 G HN 0.335 nan 8.290 nan 0.000 0.560 705 H N 0.867 119.902 119.070 -0.058 0.000 2.321 705 H HA -0.014 4.543 4.556 0.001 0.000 0.300 705 H C 3.054 178.462 175.328 0.132 0.000 1.087 705 H CA 1.461 57.606 56.048 0.163 0.000 1.319 705 H CB -0.657 29.196 29.762 0.151 0.000 1.379 705 H HN 0.291 nan 8.280 nan 0.000 0.501 706 S N 0.421 116.234 115.700 0.189 0.000 2.440 706 S HA -0.054 4.416 4.470 0.001 0.000 0.238 706 S C 2.194 176.991 174.600 0.330 0.000 1.010 706 S CA 0.667 58.991 58.200 0.208 0.000 0.972 706 S CB -0.060 63.256 63.200 0.193 0.000 0.774 706 S HN 0.286 nan 8.310 nan 0.000 0.501 707 L N -0.539 120.802 121.223 0.197 0.000 2.590 707 L HA 0.308 4.648 4.340 0.001 0.000 0.227 707 L C 1.707 178.712 176.870 0.225 0.000 1.099 707 L CA 0.531 55.548 54.840 0.295 0.000 0.872 707 L CB 0.176 42.257 42.059 0.037 0.000 1.088 707 L HN 0.498 nan 8.230 nan 0.000 0.479 708 G N -0.134 108.769 108.800 0.172 0.000 2.273 708 G HA2 -0.135 3.825 3.960 0.001 0.000 0.162 708 G HA3 -0.135 3.825 3.960 0.001 0.000 0.162 708 G C 0.023 175.092 174.900 0.282 0.000 1.006 708 G CA -0.662 44.582 45.100 0.240 0.000 0.704 708 G HN 0.048 nan 8.290 nan 0.000 0.487 709 L N 1.243 122.530 121.223 0.107 0.000 2.350 709 L HA 0.689 5.030 4.340 0.001 0.000 0.275 709 L C 0.833 177.623 176.870 -0.133 0.000 1.099 709 L CA -0.876 53.937 54.840 -0.045 0.000 0.808 709 L CB 0.862 42.830 42.059 -0.153 0.000 1.149 709 L HN 0.114 nan 8.230 nan 0.000 0.442 710 F N 1.497 121.151 119.950 -0.494 0.000 2.561 710 F HA 0.372 4.900 4.527 0.001 0.000 0.312 710 F C 0.419 176.043 175.800 -0.293 0.000 1.105 710 F CA -1.071 56.520 58.000 -0.682 0.000 1.092 710 F CB 0.487 38.965 39.000 -0.868 0.000 1.893 710 F HN 0.326 nan 8.300 nan 0.000 0.555 711 H N 0.028 118.515 119.070 -0.970 0.000 2.580 711 H HA 0.365 4.922 4.556 0.001 0.000 0.322 711 H C -0.217 174.961 175.328 -0.251 0.000 1.082 711 H CA -0.376 55.318 56.048 -0.591 0.000 1.383 711 H CB 1.206 30.498 29.762 -0.784 0.000 1.450 711 H HN 0.363 nan 8.280 nan 0.000 0.505 712 S N 1.686 117.426 115.700 0.067 0.000 2.669 712 S HA 0.456 4.926 4.470 0.001 0.000 0.270 712 S C 1.085 175.794 174.600 0.182 0.000 1.225 712 S CA -0.095 58.185 58.200 0.133 0.000 0.991 712 S CB 1.059 64.382 63.200 0.206 0.000 0.987 712 S HN 0.766 nan 8.310 nan 0.000 0.552 713 A N 2.071 125.003 122.820 0.187 0.000 2.063 713 A HA 0.270 4.591 4.320 0.001 0.000 0.211 713 A C 0.926 178.662 177.584 0.254 0.000 1.177 713 A CA -0.097 52.085 52.037 0.242 0.000 0.759 713 A CB -0.693 18.375 19.000 0.113 0.000 0.857 713 A HN 0.888 nan 8.150 nan 0.000 0.468 714 N N 1.396 120.191 118.700 0.158 0.000 2.440 714 N HA -0.022 4.718 4.740 0.001 0.000 0.265 714 N C 1.318 176.794 175.510 -0.055 0.000 1.239 714 N CA 0.706 53.788 53.050 0.052 0.000 0.909 714 N CB 0.741 39.268 38.487 0.066 0.000 1.066 714 N HN 0.393 nan 8.380 nan 0.000 0.474 715 T N 1.329 115.718 114.554 -0.275 0.000 2.720 715 T HA -0.150 4.201 4.350 0.001 0.000 0.268 715 T C 1.049 175.597 174.700 -0.253 0.000 1.037 715 T CA 1.027 62.770 62.100 -0.594 0.000 1.144 715 T CB -0.074 68.547 68.868 -0.412 0.000 0.864 715 T HN 0.523 nan 8.240 nan 0.000 0.444 716 E N 1.919 122.055 120.200 -0.108 0.000 2.485 716 E HA 0.373 4.723 4.350 0.001 0.000 0.194 716 E C 0.542 177.164 176.600 0.037 0.000 1.098 716 E CA 0.048 56.427 56.400 -0.035 0.000 0.878 716 E CB -0.221 29.444 29.700 -0.057 0.000 0.939 716 E HN 0.729 nan 8.360 nan 0.000 0.503 717 A N 0.931 123.804 122.820 0.088 0.000 2.301 717 A HA 0.230 4.550 4.320 0.001 0.000 0.312 717 A C 1.047 178.768 177.584 0.228 0.000 1.182 717 A CA -0.496 51.628 52.037 0.145 0.000 0.826 717 A CB 0.714 19.814 19.000 0.167 0.000 1.134 717 A HN 0.178 nan 8.150 nan 0.000 0.501 718 L N 2.373 123.728 121.223 0.221 0.000 2.089 718 L HA -0.174 4.166 4.340 0.001 0.000 0.213 718 L C 1.806 178.900 176.870 0.374 0.000 1.079 718 L CA 2.129 57.150 54.840 0.302 0.000 0.758 718 L CB -0.398 41.828 42.059 0.278 0.000 0.891 718 L HN 0.698 nan 8.230 nan 0.000 0.433 719 M N -1.583 118.170 119.600 0.255 0.000 2.659 719 M HA -0.027 4.453 4.480 0.001 0.000 0.243 719 M C 0.165 176.642 176.300 0.295 0.000 1.111 719 M CA -0.055 55.320 55.300 0.125 0.000 1.070 719 M CB -1.557 31.050 32.600 0.011 0.000 1.525 719 M HN 0.224 nan 8.290 nan 0.000 0.517 720 Y N 4.486 124.894 120.300 0.181 0.000 2.526 720 Y HA 0.109 4.659 4.550 0.001 0.000 0.330 720 Y C -1.403 174.511 175.900 0.023 0.000 1.156 720 Y CA -1.912 56.232 58.100 0.073 0.000 1.419 720 Y CB 0.590 39.083 38.460 0.056 0.000 1.250 720 Y HN 0.053 nan 8.280 nan 0.000 0.540 721 P HA 0.003 nan 4.420 nan 0.000 0.277 721 P C -1.143 175.910 177.300 -0.412 0.000 1.617 721 P CA 0.470 63.159 63.100 -0.685 0.000 0.829 721 P CB -0.212 30.780 31.700 -1.181 0.000 1.774 722 L N 0.901 122.039 121.223 -0.141 0.000 2.482 722 L HA 0.376 4.716 4.340 0.001 0.000 0.269 722 L C -1.244 175.564 176.870 -0.102 0.000 0.967 722 L CA -1.442 53.346 54.840 -0.087 0.000 0.851 722 L CB 1.634 43.699 42.059 0.011 0.000 1.242 722 L HN -0.126 nan 8.230 nan 0.000 0.404 723 Y N 5.381 125.580 120.300 -0.168 0.000 2.585 723 Y HA 0.299 4.850 4.550 0.001 0.000 0.354 723 Y C 0.332 176.185 175.900 -0.077 0.000 1.024 723 Y CA 0.028 58.071 58.100 -0.096 0.000 1.321 723 Y CB -0.170 38.246 38.460 -0.073 0.000 1.151 723 Y HN 0.539 nan 8.280 nan 0.000 0.525 724 H N 2.742 121.639 119.070 -0.287 0.000 2.679 724 H HA 0.088 4.645 4.556 0.001 0.000 0.369 724 H C 0.140 175.294 175.328 -0.290 0.000 1.178 724 H CA 0.161 56.084 56.048 -0.208 0.000 1.419 724 H CB 1.160 30.839 29.762 -0.139 0.000 1.458 724 H HN 0.532 nan 8.280 nan 0.000 0.605 725 S N 3.365 119.098 115.700 0.056 0.000 4.087 725 S HA 0.164 4.635 4.470 0.001 0.000 0.213 725 S C 0.703 175.300 174.600 -0.006 0.000 1.415 725 S CA -0.418 57.795 58.200 0.022 0.000 0.893 725 S CB -0.761 62.473 63.200 0.057 0.000 1.529 725 S HN 0.235 nan 8.310 nan 0.000 0.457 726 L N 1.664 122.856 121.223 -0.052 0.000 2.439 726 L HA 0.335 4.676 4.340 0.001 0.000 0.261 726 L C 1.798 178.667 176.870 -0.002 0.000 1.153 726 L CA -0.394 54.427 54.840 -0.032 0.000 0.808 726 L CB 0.877 42.914 42.059 -0.037 0.000 1.126 726 L HN 0.483 nan 8.230 nan 0.000 0.460 727 T N -3.919 110.638 114.554 0.005 0.000 3.085 727 T HA 0.048 4.398 4.350 0.001 0.000 0.241 727 T C 0.227 174.941 174.700 0.024 0.000 0.988 727 T CA -0.181 61.928 62.100 0.015 0.000 1.117 727 T CB 0.041 68.914 68.868 0.009 0.000 0.978 727 T HN 0.606 nan 8.240 nan 0.000 0.454 728 D N 2.123 122.540 120.400 0.027 0.000 2.396 728 D HA 0.273 4.913 4.640 0.001 0.000 0.225 728 D C 0.694 177.035 176.300 0.069 0.000 1.121 728 D CA -0.753 53.270 54.000 0.038 0.000 0.853 728 D CB 1.003 41.821 40.800 0.030 0.000 1.043 728 D HN 0.310 nan 8.370 nan 0.000 0.500 729 L N 1.639 122.898 121.223 0.061 0.000 2.591 729 L HA -0.011 4.329 4.340 0.001 0.000 0.228 729 L C 1.603 178.522 176.870 0.081 0.000 1.133 729 L CA 0.346 55.232 54.840 0.077 0.000 0.880 729 L CB -0.105 41.973 42.059 0.032 0.000 1.033 729 L HN 0.370 nan 8.230 nan 0.000 0.450 730 T N -1.188 113.401 114.554 0.059 0.000 2.851 730 T HA -0.125 4.226 4.350 0.001 0.000 0.262 730 T C 1.456 176.198 174.700 0.070 0.000 1.043 730 T CA 0.604 62.730 62.100 0.044 0.000 1.140 730 T CB -0.083 68.797 68.868 0.021 0.000 0.872 730 T HN 0.165 nan 8.240 nan 0.000 0.446 731 R N 0.997 121.544 120.500 0.077 0.000 4.138 731 R HA 0.297 4.638 4.340 0.001 0.000 0.206 731 R C -1.385 174.988 176.300 0.122 0.000 1.667 731 R CA -0.299 55.839 56.100 0.063 0.000 1.481 731 R CB -0.779 29.540 30.300 0.031 0.000 1.388 731 R HN 0.214 nan 8.270 nan 0.000 0.776 732 F N 3.375 123.328 119.950 0.006 0.000 2.507 732 F HA 0.455 4.982 4.527 0.001 0.000 0.328 732 F C -1.051 174.761 175.800 0.021 0.000 1.136 732 F CA -0.742 57.277 58.000 0.032 0.000 0.930 732 F CB 0.943 40.001 39.000 0.096 0.000 1.166 732 F HN 0.267 nan 8.300 nan 0.000 0.436 733 R N 5.793 125.692 120.500 -1.001 0.000 2.680 733 R HA 0.529 4.869 4.340 0.001 0.000 0.269 733 R C -1.964 173.836 176.300 -0.833 0.000 1.026 733 R CA -1.152 54.497 56.100 -0.751 0.000 0.889 733 R CB 1.444 31.552 30.300 -0.321 0.000 1.241 733 R HN 0.687 nan 8.270 nan 0.000 0.463 734 L N 2.361 123.253 121.223 -0.553 0.000 2.485 734 L HA 0.097 4.437 4.340 0.001 0.000 0.275 734 L C 0.735 177.469 176.870 -0.227 0.000 1.207 734 L CA 0.066 54.683 54.840 -0.371 0.000 0.855 734 L CB 0.981 42.864 42.059 -0.294 0.000 1.114 734 L HN 0.917 nan 8.230 nan 0.000 0.485 735 S N 1.584 117.204 115.700 -0.134 0.000 2.617 735 S HA 0.059 4.529 4.470 0.001 0.000 0.269 735 S C 0.594 175.183 174.600 -0.019 0.000 1.292 735 S CA -0.685 57.476 58.200 -0.065 0.000 1.010 735 S CB 1.657 64.847 63.200 -0.016 0.000 0.944 735 S HN 0.622 nan 8.310 nan 0.000 0.536 736 Q N 0.926 120.724 119.800 -0.003 0.000 2.197 736 Q HA -0.179 4.162 4.340 0.001 0.000 0.207 736 Q C 1.459 177.499 176.000 0.068 0.000 0.984 736 Q CA 2.386 58.203 55.803 0.023 0.000 0.869 736 Q CB -0.803 27.951 28.738 0.027 0.000 0.906 736 Q HN 0.976 nan 8.270 nan 0.000 0.426 737 D N -0.735 119.726 120.400 0.102 0.000 2.144 737 D HA -0.156 4.485 4.640 0.001 0.000 0.199 737 D C 1.137 177.537 176.300 0.168 0.000 0.984 737 D CA 1.409 55.525 54.000 0.194 0.000 0.834 737 D CB 0.003 40.924 40.800 0.202 0.000 0.955 737 D HN 0.314 nan 8.370 nan 0.000 0.465 738 D N -0.180 120.296 120.400 0.127 0.000 2.097 738 D HA -0.105 4.535 4.640 0.001 0.000 0.197 738 D C 2.343 178.724 176.300 0.134 0.000 0.984 738 D CA 0.627 54.728 54.000 0.169 0.000 0.826 738 D CB -0.120 40.783 40.800 0.172 0.000 0.973 738 D HN 0.351 nan 8.370 nan 0.000 0.460 739 I N 1.615 122.230 120.570 0.075 0.000 2.091 739 I HA -0.339 3.832 4.170 0.001 0.000 0.239 739 I C 1.988 178.094 176.117 -0.018 0.000 1.061 739 I CA 1.341 62.676 61.300 0.059 0.000 1.317 739 I CB -0.499 37.516 38.000 0.024 0.000 1.031 739 I HN 0.016 nan 8.210 nan 0.000 0.401 740 N N 0.550 119.208 118.700 -0.070 0.000 2.104 740 N HA -0.161 4.580 4.740 0.001 0.000 0.190 740 N C 1.968 177.085 175.510 -0.655 0.000 1.024 740 N CA 1.146 54.084 53.050 -0.187 0.000 0.853 740 N CB -0.413 38.077 38.487 0.005 0.000 1.008 740 N HN 0.464 nan 8.380 nan 0.000 0.424 741 G N 1.393 109.650 108.800 -0.905 0.000 2.433 741 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 741 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 741 G C 1.485 176.091 174.900 -0.490 0.000 1.186 741 G CA 0.504 44.870 45.100 -1.223 0.000 0.779 741 G HN 0.186 nan 8.290 nan 0.000 0.543 742 I N 0.527 121.006 120.570 -0.152 0.000 2.439 742 I HA -0.042 4.129 4.170 0.001 0.000 0.251 742 I C 2.817 178.960 176.117 0.044 0.000 1.139 742 I CA 1.092 62.403 61.300 0.018 0.000 1.438 742 I CB -0.177 37.967 38.000 0.240 0.000 1.085 742 I HN 0.240 nan 8.210 nan 0.000 0.427 743 Q N -0.440 119.355 119.800 -0.008 0.000 2.119 743 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 743 Q C 2.302 178.271 176.000 -0.052 0.000 0.972 743 Q CA 1.707 57.518 55.803 0.014 0.000 0.847 743 Q CB -0.276 28.469 28.738 0.012 0.000 0.903 743 Q HN 0.664 nan 8.270 nan 0.000 0.433 744 S N 0.035 115.647 115.700 -0.147 0.000 2.465 744 S HA -0.133 4.338 4.470 0.001 0.000 0.241 744 S C 1.676 176.199 174.600 -0.129 0.000 1.000 744 S CA 0.848 58.980 58.200 -0.113 0.000 0.964 744 S CB -0.029 63.100 63.200 -0.118 0.000 0.763 744 S HN 0.150 nan 8.310 nan 0.000 0.512 745 L N -0.848 120.250 121.223 -0.209 0.000 2.269 745 L HA 0.381 4.722 4.340 0.001 0.000 0.200 745 L C 1.600 178.135 176.870 -0.558 0.000 1.069 745 L CA 1.312 55.894 54.840 -0.431 0.000 0.804 745 L CB -0.556 41.131 42.059 -0.620 0.000 0.987 745 L HN 0.349 nan 8.230 nan 0.000 0.468 746 Y N -1.090 119.218 120.300 0.013 0.000 2.453 746 Y HA 0.556 5.107 4.550 0.001 0.000 0.247 746 Y C 1.373 177.287 175.900 0.023 0.000 1.124 746 Y CA -0.014 58.103 58.100 0.027 0.000 1.243 746 Y CB 0.150 38.634 38.460 0.041 0.000 1.213 746 Y HN 0.110 nan 8.280 nan 0.000 0.523 747 G N 1.785 110.655 108.800 0.116 0.000 2.855 747 G HA2 -0.212 3.748 3.960 0.001 0.000 0.352 747 G HA3 -0.212 3.748 3.960 0.001 0.000 0.352 747 G C -2.849 172.113 174.900 0.102 0.000 1.415 747 G CA -0.851 44.301 45.100 0.086 0.000 0.871 747 G HN 0.041 nan 8.290 nan 0.000 0.543 748 P HA 0.413 nan 4.420 nan 0.000 0.279 748 P C -2.692 174.645 177.300 0.062 0.000 1.276 748 P CA -1.384 61.756 63.100 0.067 0.000 0.801 748 P CB 0.279 32.008 31.700 0.047 0.000 1.127 749 P HA 0.124 nan 4.420 nan 0.000 0.271 749 P C -1.565 175.756 177.300 0.035 0.000 1.216 749 P CA -1.221 61.905 63.100 0.044 0.000 0.771 749 P CB -0.539 31.185 31.700 0.040 0.000 0.864 750 P HA -0.167 nan 4.420 nan 0.000 0.222 750 P C 0.421 177.733 177.300 0.021 0.000 1.147 750 P CA 1.452 64.567 63.100 0.026 0.000 0.790 750 P CB 0.072 31.785 31.700 0.023 0.000 0.780 751 D N -1.355 119.058 120.400 0.021 0.000 2.350 751 D HA 0.013 4.654 4.640 0.001 0.000 0.213 751 D C 0.505 176.816 176.300 0.018 0.000 1.031 751 D CA 0.061 54.072 54.000 0.018 0.000 0.861 751 D CB 0.062 40.873 40.800 0.018 0.000 0.926 751 D HN 0.055 nan 8.370 nan 0.000 0.520 752 S N 1.761 117.474 115.700 0.021 0.000 2.489 752 S HA 0.443 4.914 4.470 0.001 0.000 0.291 752 S C -2.364 172.248 174.600 0.019 0.000 1.151 752 S CA -1.161 57.051 58.200 0.020 0.000 1.082 752 S CB 1.486 64.701 63.200 0.024 0.000 1.019 752 S HN -0.023 nan 8.310 nan 0.000 0.492 753 P HA 0.502 nan 4.420 nan 0.000 0.280 753 P C -1.117 176.192 177.300 0.015 0.000 1.272 753 P CA -0.536 62.573 63.100 0.015 0.000 0.819 753 P CB 0.691 32.398 31.700 0.012 0.000 1.122 754 E N -0.216 119.993 120.200 0.015 0.000 2.183 754 E HA 0.345 4.696 4.350 0.001 0.000 0.271 754 E C -0.005 176.603 176.600 0.013 0.000 0.919 754 E CA -0.408 56.002 56.400 0.015 0.000 0.781 754 E CB 0.931 30.641 29.700 0.018 0.000 1.140 754 E HN 0.499 nan 8.360 nan 0.000 0.402 755 T N 0.000 114.561 114.554 0.012 0.000 3.816 755 T HA 0.000 4.350 4.350 0.001 0.000 0.228 755 T CA 0.000 62.106 62.100 0.010 0.000 1.349 755 T CB 0.000 68.873 68.868 0.009 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658