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 3ncx_1_A DATA FIRST_RESID 747 DATA SEQUENCE ATEVTFFDEL KIDNKVDIIG NNVRGELPNI WLQYGQFKLK ASGGDGTYSW DATA SEQUENCE YSENTSIATV DASGKVTLNG KGSVVIKATS GDKQTVSYTI KAPSYMIKVD DATA SEQUENCE KQAYYADAMS IcKNLLPSTQ TVLSDIYDSW GAANKYSHYS SMNSITAWIK DATA SEQUENCE QTSSEQRSGV SSTYNLITQY PLPGVNVNTP NVYAVcVE 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 747 A HA 0.000 nan 4.320 nan 0.000 0.244 747 A C 0.000 177.575 177.584 -0.015 0.000 1.274 747 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 747 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 748 T N -1.010 113.532 114.554 -0.019 0.000 2.910 748 T HA 0.783 5.134 4.350 0.001 0.000 0.279 748 T C 0.038 174.714 174.700 -0.040 0.000 0.989 748 T CA -0.636 61.448 62.100 -0.028 0.000 0.968 748 T CB 1.173 70.025 68.868 -0.027 0.000 1.135 748 T HN 0.453 nan 8.240 nan 0.000 0.562 749 E N -0.064 120.102 120.200 -0.057 0.000 2.312 749 E HA 0.535 4.885 4.350 0.001 0.000 0.259 749 E C -0.470 176.053 176.600 -0.129 0.000 1.122 749 E CA -0.576 55.770 56.400 -0.089 0.000 0.922 749 E CB 1.667 31.308 29.700 -0.100 0.000 1.109 749 E HN 0.484 nan 8.360 nan 0.000 0.442 750 V N 0.696 120.484 119.914 -0.211 0.000 2.732 750 V HA 0.377 4.497 4.120 0.001 0.000 0.310 750 V C 0.397 176.148 176.094 -0.572 0.000 1.053 750 V CA -0.738 61.384 62.300 -0.295 0.000 0.957 750 V CB 1.767 33.447 31.823 -0.237 0.000 1.018 750 V HN 0.822 nan 8.190 nan 0.000 0.452 751 T N -0.049 114.193 114.554 -0.519 0.000 2.944 751 T HA 0.772 5.123 4.350 0.001 0.000 0.284 751 T C -0.851 173.263 174.700 -0.977 0.000 1.010 751 T CA -0.474 61.246 62.100 -0.635 0.000 1.025 751 T CB 1.288 70.041 68.868 -0.192 0.000 1.079 751 T HN 0.293 nan 8.240 nan 0.000 0.516 752 F N 0.712 120.312 119.950 -0.585 0.000 2.540 752 F HA 0.657 5.185 4.527 0.001 0.000 0.317 752 F C -0.870 174.576 175.800 -0.591 0.000 1.104 752 F CA -1.374 56.206 58.000 -0.700 0.000 0.913 752 F CB 1.785 40.604 39.000 -0.303 0.000 1.170 752 F HN 0.482 nan 8.300 nan 0.000 0.450 753 F N 0.083 120.156 119.950 0.205 0.000 2.579 753 F HA 0.463 4.991 4.527 0.001 0.000 0.324 753 F C 0.044 175.897 175.800 0.088 0.000 1.058 753 F CA -1.436 56.633 58.000 0.115 0.000 0.944 753 F CB 0.647 39.696 39.000 0.081 0.000 1.245 753 F HN 0.342 nan 8.300 nan 0.000 0.477 754 D N 0.142 120.700 120.400 0.262 0.000 2.411 754 D HA 0.133 4.773 4.640 0.001 0.000 0.251 754 D C -0.321 176.074 176.300 0.157 0.000 1.201 754 D CA -0.458 53.637 54.000 0.159 0.000 0.996 754 D CB 0.741 41.614 40.800 0.121 0.000 1.101 754 D HN 0.733 nan 8.370 nan 0.000 0.504 755 E N 0.054 120.316 120.200 0.103 0.000 2.373 755 E HA 0.201 4.551 4.350 0.001 0.000 0.267 755 E C -0.273 176.373 176.600 0.076 0.000 1.032 755 E CA -0.804 55.647 56.400 0.085 0.000 0.889 755 E CB 0.763 30.498 29.700 0.058 0.000 0.984 755 E HN 0.165 nan 8.360 nan 0.000 0.425 756 L N 2.633 123.895 121.223 0.064 0.000 2.525 756 L HA 0.130 4.471 4.340 0.001 0.000 0.278 756 L C -0.536 176.344 176.870 0.015 0.000 1.218 756 L CA 0.895 55.760 54.840 0.040 0.000 0.878 756 L CB 0.167 42.238 42.059 0.020 0.000 1.127 756 L HN 0.708 nan 8.230 nan 0.000 0.492 757 K N 4.994 125.389 120.400 -0.009 0.000 2.553 757 K HA 0.498 4.819 4.320 0.001 0.000 0.250 757 K C -1.460 175.127 176.600 -0.022 0.000 0.953 757 K CA -0.318 55.971 56.287 0.003 0.000 0.800 757 K CB 0.932 33.447 32.500 0.025 0.000 1.243 757 K HN 0.590 nan 8.250 nan 0.000 0.435 758 I N 3.638 124.220 120.570 0.019 0.000 2.312 758 I HA 0.115 4.285 4.170 0.001 0.000 0.291 758 I C 0.158 176.307 176.117 0.054 0.000 1.031 758 I CA -0.484 60.841 61.300 0.042 0.000 1.293 758 I CB 0.973 39.048 38.000 0.124 0.000 1.403 758 I HN 0.618 nan 8.210 nan 0.000 0.484 759 D N 5.111 125.520 120.400 0.014 0.000 2.487 759 D HA -0.102 4.539 4.640 0.001 0.000 0.243 759 D C 0.973 177.287 176.300 0.024 0.000 1.154 759 D CA 0.499 54.509 54.000 0.017 0.000 0.876 759 D CB 0.797 41.595 40.800 -0.002 0.000 1.161 759 D HN 0.537 nan 8.370 nan 0.000 0.478 760 N N 2.697 121.444 118.700 0.077 0.000 2.396 760 N HA -0.145 4.596 4.740 0.001 0.000 0.180 760 N C 0.089 175.641 175.510 0.069 0.000 1.028 760 N CA 0.655 53.785 53.050 0.134 0.000 0.893 760 N CB 0.233 38.791 38.487 0.119 0.000 0.967 760 N HN 0.118 nan 8.380 nan 0.000 0.440 761 K N 0.304 120.716 120.400 0.020 0.000 2.316 761 K HA 0.241 4.562 4.320 0.001 0.000 0.289 761 K C -1.265 175.316 176.600 -0.032 0.000 1.070 761 K CA -0.260 56.022 56.287 -0.008 0.000 0.928 761 K CB 0.807 33.303 32.500 -0.007 0.000 1.039 761 K HN -0.141 nan 8.250 nan 0.000 0.480 762 V N 3.542 123.426 119.914 -0.050 0.000 2.612 762 V HA 0.162 4.283 4.120 0.001 0.000 0.301 762 V C -0.609 175.466 176.094 -0.031 0.000 1.046 762 V CA -0.711 61.561 62.300 -0.046 0.000 0.946 762 V CB 1.772 33.531 31.823 -0.106 0.000 1.003 762 V HN 0.774 nan 8.190 nan 0.000 0.459 763 D N 3.867 124.279 120.400 0.020 0.000 2.428 763 D HA 0.332 4.973 4.640 0.001 0.000 0.221 763 D C -0.411 175.936 176.300 0.078 0.000 1.123 763 D CA -0.299 53.713 54.000 0.019 0.000 0.869 763 D CB 0.460 41.263 40.800 0.006 0.000 1.032 763 D HN 0.248 nan 8.370 nan 0.000 0.506 764 I N 5.617 126.207 120.570 0.032 0.000 2.452 764 I HA -0.006 4.164 4.170 0.001 0.000 0.287 764 I C 1.581 177.773 176.117 0.125 0.000 1.079 764 I CA -0.233 61.128 61.300 0.102 0.000 1.387 764 I CB 0.740 38.697 38.000 -0.073 0.000 1.404 764 I HN 0.448 nan 8.210 nan 0.000 0.522 765 I N 4.999 125.697 120.570 0.214 0.000 2.361 765 I HA -0.162 4.009 4.170 0.001 0.000 0.251 765 I C 2.269 178.312 176.117 -0.122 0.000 1.133 765 I CA 1.366 62.687 61.300 0.036 0.000 1.413 765 I CB -1.561 36.452 38.000 0.022 0.000 1.073 765 I HN 0.773 nan 8.210 nan 0.000 0.424 766 G N 1.610 110.357 108.800 -0.088 0.000 2.421 766 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 766 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 766 G C 1.091 175.937 174.900 -0.090 0.000 1.143 766 G CA 0.701 45.678 45.100 -0.204 0.000 0.784 766 G HN 0.665 nan 8.290 nan 0.000 0.541 767 N N -1.546 117.132 118.700 -0.037 0.000 2.184 767 N HA 0.020 4.760 4.740 0.001 0.000 0.234 767 N C -0.122 175.362 175.510 -0.044 0.000 1.282 767 N CA -0.243 52.773 53.050 -0.058 0.000 0.877 767 N CB 0.305 38.746 38.487 -0.078 0.000 1.184 767 N HN -0.050 nan 8.380 nan 0.000 0.510 768 N N 0.737 119.415 118.700 -0.036 0.000 2.727 768 N HA -0.126 4.614 4.740 0.001 0.000 0.249 768 N C -1.019 174.471 175.510 -0.033 0.000 1.048 768 N CA 0.455 53.487 53.050 -0.030 0.000 0.714 768 N CB -1.193 37.278 38.487 -0.027 0.000 0.959 768 N HN 0.203 nan 8.380 nan 0.000 0.544 769 V N 0.724 120.609 119.914 -0.047 0.000 2.439 769 V HA 0.263 4.384 4.120 0.001 0.000 0.282 769 V C 0.928 176.985 176.094 -0.062 0.000 1.039 769 V CA -0.409 61.854 62.300 -0.062 0.000 0.913 769 V CB 1.703 33.468 31.823 -0.096 0.000 0.983 769 V HN 0.097 nan 8.190 nan 0.000 0.460 770 R N 3.398 123.867 120.500 -0.050 0.000 2.346 770 R HA 0.633 4.973 4.340 0.001 0.000 0.309 770 R C 0.256 176.525 176.300 -0.053 0.000 1.119 770 R CA 0.041 56.114 56.100 -0.045 0.000 1.112 770 R CB 1.215 31.499 30.300 -0.027 0.000 1.132 770 R HN 0.946 nan 8.270 nan 0.000 0.538 771 G N 0.929 109.683 108.800 -0.076 0.000 2.663 771 G HA2 0.205 4.166 3.960 0.001 0.000 0.299 771 G HA3 0.205 4.166 3.960 0.001 0.000 0.299 771 G C -1.137 173.707 174.900 -0.095 0.000 1.372 771 G CA -0.823 44.232 45.100 -0.076 0.000 0.781 771 G HN 0.384 nan 8.290 nan 0.000 0.491 772 E N -0.553 119.600 120.200 -0.078 0.000 2.418 772 E HA 0.193 4.544 4.350 0.001 0.000 0.261 772 E C -0.035 176.471 176.600 -0.156 0.000 1.070 772 E CA -0.443 55.916 56.400 -0.069 0.000 0.931 772 E CB 1.269 30.949 29.700 -0.033 0.000 0.954 772 E HN 0.351 nan 8.360 nan 0.000 0.439 773 L N 3.838 124.962 121.223 -0.167 0.000 2.540 773 L HA 0.058 4.399 4.340 0.001 0.000 0.276 773 L C -2.224 174.530 176.870 -0.193 0.000 1.212 773 L CA -0.776 53.879 54.840 -0.307 0.000 0.893 773 L CB -0.059 41.832 42.059 -0.280 0.000 1.138 773 L HN 0.318 nan 8.230 nan 0.000 0.491 774 P HA 0.073 nan 4.420 nan 0.000 0.266 774 P C -0.039 177.334 177.300 0.121 0.000 1.195 774 P CA 0.029 63.025 63.100 -0.174 0.000 0.768 774 P CB 0.521 31.962 31.700 -0.432 0.000 0.838 775 N N 3.184 121.903 118.700 0.032 0.000 2.142 775 N HA -0.098 4.643 4.740 0.001 0.000 0.186 775 N C 0.449 175.900 175.510 -0.098 0.000 1.023 775 N CA 0.923 53.964 53.050 -0.015 0.000 0.852 775 N CB -0.535 37.903 38.487 -0.081 0.000 0.998 775 N HN 0.487 nan 8.380 nan 0.000 0.424 776 I N -2.314 118.216 120.570 -0.067 0.000 2.396 776 I HA 0.376 4.546 4.170 0.001 0.000 0.292 776 I C -0.797 175.559 176.117 0.398 0.000 0.999 776 I CA -0.931 60.235 61.300 -0.223 0.000 1.310 776 I CB 0.684 38.382 38.000 -0.504 0.000 1.404 776 I HN -0.121 nan 8.210 nan 0.000 0.496 777 W N 5.815 127.088 121.300 -0.046 0.000 2.627 777 W HA 0.561 5.222 4.660 0.001 0.000 0.339 777 W C -0.766 175.617 176.519 -0.226 0.000 1.058 777 W CA -1.208 56.140 57.345 0.006 0.000 1.223 777 W CB 1.527 30.937 29.460 -0.084 0.000 1.389 777 W HN 0.354 nan 8.180 nan 0.000 0.541 778 L N 2.968 123.858 121.223 -0.556 0.000 2.272 778 L HA 0.365 4.705 4.340 0.001 0.000 0.289 778 L C 0.378 176.916 176.870 -0.553 0.000 1.032 778 L CA -0.546 53.953 54.840 -0.568 0.000 0.810 778 L CB 0.977 42.532 42.059 -0.840 0.000 1.205 778 L HN 0.491 nan 8.230 nan 0.000 0.422 779 Q N 4.339 123.944 119.800 -0.325 0.000 2.263 779 Q HA -0.009 4.331 4.340 0.001 0.000 0.289 779 Q C -0.632 175.073 176.000 -0.491 0.000 1.061 779 Q CA 0.907 56.413 55.803 -0.495 0.000 0.927 779 Q CB 0.045 28.432 28.738 -0.585 0.000 1.154 779 Q HN 0.805 nan 8.270 nan 0.000 0.378 780 Y N -0.525 119.577 120.300 -0.331 0.000 4.879 780 Y HA -0.268 4.282 4.550 0.001 0.000 0.247 780 Y C 0.772 176.429 175.900 -0.404 0.000 0.985 780 Y CA -0.199 57.694 58.100 -0.346 0.000 2.000 780 Y CB -1.896 36.269 38.460 -0.492 0.000 1.519 780 Y HN 0.772 nan 8.280 nan 0.000 0.613 781 G N 0.957 109.375 108.800 -0.637 0.000 2.594 781 G HA2 0.442 4.402 3.960 0.001 0.000 0.243 781 G HA3 0.442 4.402 3.960 0.001 0.000 0.243 781 G C -0.279 174.330 174.900 -0.485 0.000 1.229 781 G CA -0.129 44.262 45.100 -1.181 0.000 0.843 781 G HN 0.307 nan 8.290 nan 0.000 0.578 782 Q N -0.795 118.993 119.800 -0.020 0.000 2.423 782 Q HA 0.647 4.987 4.340 0.001 0.000 0.278 782 Q C -1.199 175.141 176.000 0.566 0.000 1.097 782 Q CA -0.671 55.309 55.803 0.295 0.000 0.809 782 Q CB 2.901 31.812 28.738 0.289 0.000 1.391 782 Q HN 0.673 nan 8.270 nan 0.000 0.428 783 F N -1.935 118.090 119.950 0.125 0.000 2.678 783 F HA 0.578 5.105 4.527 0.001 0.000 0.308 783 F C -1.433 174.314 175.800 -0.088 0.000 1.118 783 F CA -1.322 56.709 58.000 0.052 0.000 0.959 783 F CB 1.224 40.252 39.000 0.048 0.000 1.305 783 F HN 0.058 nan 8.300 nan 0.000 0.443 784 K N 3.911 124.309 120.400 -0.004 0.000 2.281 784 K HA 0.439 4.759 4.320 0.001 0.000 0.272 784 K C -0.808 175.694 176.600 -0.163 0.000 1.048 784 K CA -0.395 55.786 56.287 -0.177 0.000 0.898 784 K CB 1.918 34.349 32.500 -0.115 0.000 1.128 784 K HN 0.732 nan 8.250 nan 0.000 0.460 785 L N 2.704 123.705 121.223 -0.370 0.000 2.367 785 L HA 0.140 4.481 4.340 0.001 0.000 0.275 785 L C 0.511 177.247 176.870 -0.224 0.000 1.129 785 L CA -0.290 54.342 54.840 -0.348 0.000 0.839 785 L CB 0.262 41.996 42.059 -0.542 0.000 1.133 785 L HN 0.335 nan 8.230 nan 0.000 0.453 786 K N 3.519 123.873 120.400 -0.078 0.000 2.281 786 K HA 0.559 4.880 4.320 0.001 0.000 0.272 786 K C -0.555 176.060 176.600 0.025 0.000 1.048 786 K CA -0.227 56.059 56.287 -0.001 0.000 0.898 786 K CB 1.257 33.750 32.500 -0.012 0.000 1.128 786 K HN 0.592 nan 8.250 nan 0.000 0.460 787 A N 2.981 125.797 122.820 -0.006 0.000 2.293 787 A HA 0.682 5.003 4.320 0.001 0.000 0.302 787 A C -0.591 176.816 177.584 -0.294 0.000 1.119 787 A CA -0.347 51.501 52.037 -0.314 0.000 0.823 787 A CB 0.671 19.086 19.000 -0.976 0.000 1.097 787 A HN 0.868 nan 8.150 nan 0.000 0.491 788 S N -0.103 115.482 115.700 -0.192 0.000 2.651 788 S HA 0.885 5.356 4.470 0.001 0.000 0.279 788 S C 0.143 174.794 174.600 0.084 0.000 1.148 788 S CA 0.047 58.256 58.200 0.015 0.000 0.837 788 S CB 0.932 64.152 63.200 0.034 0.000 1.138 788 S HN 2.764 nan 8.310 nan 0.000 0.478 789 G N -0.164 108.726 108.800 0.150 0.000 2.796 789 G HA2 0.371 4.332 3.960 0.001 0.000 0.226 789 G HA3 0.371 4.332 3.960 0.001 0.000 0.226 789 G C 0.829 175.833 174.900 0.173 0.000 1.381 789 G CA 0.293 45.485 45.100 0.155 0.000 0.867 789 G HN 2.766 nan 8.290 nan 0.000 0.552 790 G N -0.747 108.121 108.800 0.113 0.000 2.562 790 G HA2 0.193 4.153 3.960 0.001 0.000 0.250 790 G HA3 0.193 4.153 3.960 0.001 0.000 0.250 790 G C 0.398 175.011 174.900 -0.478 0.000 1.269 790 G CA 1.061 46.097 45.100 -0.107 0.000 0.919 790 G HN 2.497 nan 8.290 nan 0.000 0.574 791 D N 0.033 119.982 120.400 -0.751 0.000 2.395 791 D HA 0.444 5.085 4.640 0.001 0.000 0.226 791 D C 1.714 177.727 176.300 -0.478 0.000 1.146 791 D CA 0.999 54.514 54.000 -0.809 0.000 0.830 791 D CB -0.094 40.183 40.800 -0.871 0.000 0.958 791 D HN 2.150 nan 8.370 nan 0.000 0.501 792 G N 0.402 108.916 108.800 -0.477 0.000 2.284 792 G HA2 -0.304 3.657 3.960 0.001 0.000 0.261 792 G HA3 -0.304 3.657 3.960 0.001 0.000 0.261 792 G C 0.549 174.853 174.900 -0.993 0.000 0.997 792 G CA 0.696 45.483 45.100 -0.521 0.000 0.621 792 G HN 0.861 nan 8.290 nan 0.000 0.534 793 T N -0.760 113.252 114.554 -0.903 0.000 2.749 793 T HA 0.718 5.069 4.350 0.001 0.000 0.287 793 T C -0.424 173.808 174.700 -0.780 0.000 0.970 793 T CA -0.690 60.996 62.100 -0.690 0.000 0.980 793 T CB 1.562 70.224 68.868 -0.343 0.000 0.924 793 T HN 0.445 nan 8.240 nan 0.000 0.456 794 Y N 1.050 121.283 120.300 -0.113 0.000 2.598 794 Y HA 0.712 5.263 4.550 0.001 0.000 0.340 794 Y C 0.444 176.202 175.900 -0.237 0.000 1.038 794 Y CA -1.260 56.687 58.100 -0.254 0.000 1.100 794 Y CB 2.239 40.461 38.460 -0.396 0.000 1.281 794 Y HN 0.920 nan 8.280 nan 0.000 0.488 795 S N -0.494 115.073 115.700 -0.221 0.000 2.547 795 S HA 0.710 5.180 4.470 0.001 0.000 0.281 795 S C -1.794 172.654 174.600 -0.254 0.000 1.118 795 S CA -0.912 57.218 58.200 -0.117 0.000 0.947 795 S CB 0.959 64.144 63.200 -0.024 0.000 1.053 795 S HN 0.581 nan 8.310 nan 0.000 0.482 796 W N 1.293 122.649 121.300 0.092 0.000 2.639 796 W HA 0.743 5.404 4.660 0.001 0.000 0.347 796 W C -0.684 175.930 176.519 0.160 0.000 1.067 796 W CA -0.748 56.656 57.345 0.098 0.000 1.218 796 W CB 1.013 30.495 29.460 0.037 0.000 1.393 796 W HN 0.818 nan 8.180 nan 0.000 0.557 797 Y N 1.036 121.485 120.300 0.248 0.000 2.479 797 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 797 Y C -0.867 175.119 175.900 0.143 0.000 1.055 797 Y CA -1.084 57.104 58.100 0.148 0.000 1.023 797 Y CB 1.981 40.494 38.460 0.089 0.000 1.287 797 Y HN 0.313 nan 8.280 nan 0.000 0.447 798 S N 3.797 119.105 115.700 -0.653 0.000 2.454 798 S HA 0.323 4.794 4.470 0.001 0.000 0.306 798 S C 0.058 174.201 174.600 -0.761 0.000 1.100 798 S CA -0.557 57.363 58.200 -0.467 0.000 1.087 798 S CB 0.994 64.049 63.200 -0.241 0.000 1.019 798 S HN 0.881 nan 8.310 nan 0.000 0.480 799 E N 2.696 122.741 120.200 -0.258 0.000 2.502 799 E HA 0.075 4.426 4.350 0.001 0.000 0.194 799 E C -0.235 176.344 176.600 -0.035 0.000 1.062 799 E CA 0.061 56.435 56.400 -0.043 0.000 0.867 799 E CB 0.134 29.922 29.700 0.146 0.000 0.888 799 E HN 0.453 nan 8.360 nan 0.000 0.510 800 N N -0.197 118.457 118.700 -0.076 0.000 3.049 800 N HA 0.023 4.764 4.740 0.001 0.000 0.241 800 N C -0.076 175.414 175.510 -0.034 0.000 1.323 800 N CA 0.027 53.061 53.050 -0.028 0.000 0.824 800 N CB 0.953 39.450 38.487 0.017 0.000 1.557 800 N HN -0.272 nan 8.380 nan 0.000 0.612 801 T N -0.147 114.379 114.554 -0.046 0.000 2.915 801 T HA -0.118 4.232 4.350 0.001 0.000 0.269 801 T C 1.780 176.479 174.700 -0.002 0.000 1.071 801 T CA 1.624 63.703 62.100 -0.035 0.000 1.132 801 T CB 0.040 68.887 68.868 -0.034 0.000 0.878 801 T HN 0.502 nan 8.240 nan 0.000 0.479 802 S N 0.554 116.260 115.700 0.010 0.000 2.402 802 S HA -0.067 4.404 4.470 0.001 0.000 0.233 802 S C 1.854 176.475 174.600 0.034 0.000 1.030 802 S CA 0.972 59.186 58.200 0.023 0.000 1.003 802 S CB -0.382 62.833 63.200 0.024 0.000 0.813 802 S HN 0.529 nan 8.310 nan 0.000 0.477 803 I N 0.132 120.729 120.570 0.045 0.000 2.810 803 I HA 0.343 4.513 4.170 0.001 0.000 0.262 803 I C 0.860 177.015 176.117 0.064 0.000 1.131 803 I CA 0.472 61.824 61.300 0.087 0.000 1.453 803 I CB 0.187 38.260 38.000 0.123 0.000 1.161 803 I HN 0.368 nan 8.210 nan 0.000 0.444 804 A N -0.368 122.466 122.820 0.023 0.000 2.604 804 A HA 0.696 5.017 4.320 0.001 0.000 0.295 804 A C -0.742 176.815 177.584 -0.046 0.000 1.067 804 A CA -0.293 51.731 52.037 -0.020 0.000 0.683 804 A CB 1.577 20.571 19.000 -0.010 0.000 1.281 804 A HN -0.054 nan 8.150 nan 0.000 0.407 805 T N 0.204 114.713 114.554 -0.076 0.000 2.907 805 T HA 0.685 5.035 4.350 0.001 0.000 0.292 805 T C -1.477 173.142 174.700 -0.134 0.000 1.043 805 T CA -0.325 61.723 62.100 -0.087 0.000 1.003 805 T CB 1.570 70.402 68.868 -0.061 0.000 1.084 805 T HN 1.646 nan 8.240 nan 0.000 0.483 806 V N 3.533 123.378 119.914 -0.115 0.000 2.760 806 V HA 0.608 4.729 4.120 0.001 0.000 0.309 806 V C -1.218 174.820 176.094 -0.093 0.000 1.077 806 V CA -0.846 61.358 62.300 -0.159 0.000 0.910 806 V CB 2.081 33.821 31.823 -0.139 0.000 1.008 806 V HN 1.067 nan 8.190 nan 0.000 0.424 807 D N 5.366 125.679 120.400 -0.145 0.000 2.530 807 D HA 0.521 5.162 4.640 0.001 0.000 0.282 807 D C 0.918 177.216 176.300 -0.002 0.000 1.204 807 D CA 0.194 54.155 54.000 -0.065 0.000 1.093 807 D CB 1.218 41.969 40.800 -0.082 0.000 1.154 807 D HN 0.610 nan 8.370 nan 0.000 0.593 808 A N -0.929 121.923 122.820 0.054 0.000 2.169 808 A HA 0.057 4.377 4.320 0.001 0.000 0.212 808 A C 1.791 179.482 177.584 0.180 0.000 1.153 808 A CA 1.173 53.315 52.037 0.175 0.000 0.756 808 A CB -0.802 18.270 19.000 0.121 0.000 0.813 808 A HN 0.513 nan 8.150 nan 0.000 0.471 809 S N -2.597 113.102 115.700 -0.002 0.000 2.535 809 S HA 0.405 4.875 4.470 0.001 0.000 0.214 809 S C 1.392 175.848 174.600 -0.240 0.000 0.980 809 S CA 1.004 59.186 58.200 -0.029 0.000 0.907 809 S CB 0.089 63.256 63.200 -0.055 0.000 0.790 809 S HN 1.718 nan 8.310 nan 0.000 0.510 810 G N 1.400 109.785 108.800 -0.691 0.000 2.176 810 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 810 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 810 G C -0.043 174.328 174.900 -0.881 0.000 0.986 810 G CA 0.057 44.305 45.100 -1.420 0.000 0.643 810 G HN 0.660 nan 8.290 nan 0.000 0.522 811 K N 1.106 121.185 120.400 -0.535 0.000 2.412 811 K HA 0.452 4.773 4.320 0.001 0.000 0.284 811 K C -0.008 176.289 176.600 -0.505 0.000 1.046 811 K CA -0.163 55.864 56.287 -0.433 0.000 0.999 811 K CB 0.527 32.877 32.500 -0.249 0.000 0.941 811 K HN 0.053 nan 8.250 nan 0.000 0.474 812 V N 4.032 123.506 119.914 -0.733 0.000 2.435 812 V HA 0.220 4.340 4.120 0.001 0.000 0.290 812 V C -0.173 175.570 176.094 -0.585 0.000 1.030 812 V CA -0.683 61.158 62.300 -0.765 0.000 0.881 812 V CB 1.839 32.945 31.823 -1.195 0.000 0.983 812 V HN 0.800 nan 8.190 nan 0.000 0.445 813 T N 6.222 120.588 114.554 -0.313 0.000 2.770 813 T HA 0.550 4.900 4.350 0.001 0.000 0.283 813 T C -0.184 174.428 174.700 -0.146 0.000 0.988 813 T CA -0.325 61.670 62.100 -0.175 0.000 0.957 813 T CB 0.800 69.620 68.868 -0.081 0.000 0.930 813 T HN 0.353 nan 8.240 nan 0.000 0.443 814 L N 3.970 125.079 121.223 -0.190 0.000 2.367 814 L HA 0.317 4.658 4.340 0.001 0.000 0.275 814 L C 1.064 177.819 176.870 -0.191 0.000 1.129 814 L CA -0.343 54.347 54.840 -0.250 0.000 0.839 814 L CB 0.408 42.170 42.059 -0.495 0.000 1.133 814 L HN 0.639 nan 8.230 nan 0.000 0.453 815 N N 1.456 120.086 118.700 -0.117 0.000 2.360 815 N HA 0.199 4.940 4.740 0.001 0.000 0.211 815 N C 0.281 175.722 175.510 -0.115 0.000 1.147 815 N CA 0.225 53.212 53.050 -0.106 0.000 0.866 815 N CB 1.544 40.048 38.487 0.030 0.000 1.206 815 N HN 0.685 nan 8.380 nan 0.000 0.478 816 G N 0.126 108.929 108.800 0.004 0.000 2.720 816 G HA2 0.294 4.255 3.960 0.001 0.000 0.295 816 G HA3 0.294 4.255 3.960 0.001 0.000 0.295 816 G C -1.336 173.670 174.900 0.177 0.000 1.437 816 G CA -0.615 44.515 45.100 0.050 0.000 0.886 816 G HN -0.066 nan 8.290 nan 0.000 0.509 817 K N 0.529 120.984 120.400 0.093 0.000 2.402 817 K HA 0.522 4.843 4.320 0.001 0.000 0.285 817 K C 0.425 177.024 176.600 -0.001 0.000 1.054 817 K CA 0.862 57.156 56.287 0.013 0.000 1.001 817 K CB 0.151 32.615 32.500 -0.060 0.000 0.946 817 K HN 1.195 nan 8.250 nan 0.000 0.473 818 G N 1.667 110.452 108.800 -0.024 0.000 2.337 818 G HA2 0.040 4.001 3.960 0.001 0.000 0.298 818 G HA3 0.040 4.001 3.960 0.001 0.000 0.298 818 G C -1.588 173.365 174.900 0.090 0.000 1.335 818 G CA -0.918 44.185 45.100 0.005 0.000 0.875 818 G HN 0.440 nan 8.290 nan 0.000 0.579 819 S N -1.134 114.606 115.700 0.066 0.000 2.489 819 S HA 0.797 5.267 4.470 0.001 0.000 0.291 819 S C -0.363 174.299 174.600 0.104 0.000 1.151 819 S CA -0.563 57.697 58.200 0.099 0.000 1.082 819 S CB 1.685 64.908 63.200 0.038 0.000 1.019 819 S HN 1.505 nan 8.310 nan 0.000 0.492 820 V N 3.346 123.336 119.914 0.127 0.000 3.087 820 V HA 0.608 4.729 4.120 0.001 0.000 0.306 820 V C -1.284 174.871 176.094 0.101 0.000 1.187 820 V CA -0.600 61.762 62.300 0.104 0.000 0.999 820 V CB 2.318 34.205 31.823 0.106 0.000 1.049 820 V HN 0.652 nan 8.190 nan 0.000 0.431 821 V N 6.289 126.261 119.914 0.098 0.000 2.427 821 V HA 0.547 4.668 4.120 0.001 0.000 0.286 821 V C -0.110 176.085 176.094 0.169 0.000 1.034 821 V CA -0.338 62.034 62.300 0.121 0.000 0.893 821 V CB 1.526 33.417 31.823 0.114 0.000 0.982 821 V HN 0.650 nan 8.190 nan 0.000 0.452 822 I N 5.026 125.742 120.570 0.243 0.000 2.404 822 I HA 0.486 4.657 4.170 0.001 0.000 0.293 822 I C -0.099 176.218 176.117 0.333 0.000 0.992 822 I CA -0.634 60.846 61.300 0.299 0.000 1.149 822 I CB 1.646 39.864 38.000 0.365 0.000 1.315 822 I HN 0.465 nan 8.210 nan 0.000 0.446 823 K N 4.864 125.462 120.400 0.331 0.000 2.221 823 K HA 0.777 5.097 4.320 0.001 0.000 0.258 823 K C -0.857 175.812 176.600 0.114 0.000 0.944 823 K CA -0.661 55.763 56.287 0.227 0.000 0.823 823 K CB 2.441 35.062 32.500 0.202 0.000 1.113 823 K HN 0.681 nan 8.250 nan 0.000 0.431 824 A N 2.008 124.757 122.820 -0.119 0.000 2.303 824 A HA 0.485 4.806 4.320 0.001 0.000 0.320 824 A C -0.653 176.727 177.584 -0.341 0.000 1.192 824 A CA -0.530 51.162 52.037 -0.576 0.000 0.821 824 A CB 1.024 19.360 19.000 -1.106 0.000 1.188 824 A HN 0.561 nan 8.150 nan 0.000 0.492 825 T N 2.571 116.941 114.554 -0.307 0.000 2.809 825 T HA 0.473 4.824 4.350 0.001 0.000 0.296 825 T C 0.553 175.191 174.700 -0.103 0.000 1.015 825 T CA -0.210 61.798 62.100 -0.152 0.000 0.954 825 T CB 0.756 69.558 68.868 -0.111 0.000 0.950 825 T HN 0.915 nan 8.240 nan 0.000 0.450 826 S N 2.354 118.034 115.700 -0.033 0.000 2.608 826 S HA 0.379 4.850 4.470 0.001 0.000 0.261 826 S C 1.814 176.327 174.600 -0.145 0.000 1.314 826 S CA -0.260 57.910 58.200 -0.048 0.000 0.992 826 S CB 0.725 63.918 63.200 -0.011 0.000 0.935 826 S HN 0.760 nan 8.310 nan 0.000 0.564 827 G N 0.446 109.105 108.800 -0.235 0.000 2.443 827 G HA2 -0.126 3.835 3.960 0.001 0.000 0.219 827 G HA3 -0.126 3.835 3.960 0.001 0.000 0.219 827 G C 0.737 175.545 174.900 -0.154 0.000 1.131 827 G CA 0.707 45.690 45.100 -0.196 0.000 0.775 827 G HN 0.939 nan 8.290 nan 0.000 0.547 828 D N -0.018 120.273 120.400 -0.182 0.000 2.434 828 D HA 0.080 4.721 4.640 0.001 0.000 0.232 828 D C 0.176 176.459 176.300 -0.028 0.000 1.166 828 D CA -0.165 53.780 54.000 -0.093 0.000 0.830 828 D CB 0.031 40.761 40.800 -0.116 0.000 0.960 828 D HN 0.049 nan 8.370 nan 0.000 0.497 829 K N 0.267 120.640 120.400 -0.045 0.000 3.192 829 K HA -0.163 4.157 4.320 0.001 0.000 0.278 829 K C -0.431 176.159 176.600 -0.017 0.000 1.164 829 K CA 0.502 56.773 56.287 -0.027 0.000 0.816 829 K CB -1.735 30.760 32.500 -0.009 0.000 1.256 829 K HN 0.561 nan 8.250 nan 0.000 0.497 830 Q N 0.040 119.827 119.800 -0.022 0.000 2.245 830 Q HA 0.387 4.728 4.340 0.001 0.000 0.256 830 Q C -0.275 175.707 176.000 -0.030 0.000 0.942 830 Q CA -0.259 55.538 55.803 -0.010 0.000 0.896 830 Q CB 1.837 30.581 28.738 0.010 0.000 1.272 830 Q HN 0.008 nan 8.270 nan 0.000 0.442 831 T N 1.413 115.952 114.554 -0.025 0.000 2.879 831 T HA 0.494 4.844 4.350 0.001 0.000 0.290 831 T C -1.055 173.635 174.700 -0.016 0.000 0.993 831 T CA -0.442 61.637 62.100 -0.036 0.000 0.975 831 T CB 1.444 70.290 68.868 -0.036 0.000 0.981 831 T HN 0.252 nan 8.240 nan 0.000 0.439 832 V N 2.472 122.374 119.914 -0.020 0.000 2.789 832 V HA 0.601 4.722 4.120 0.001 0.000 0.311 832 V C -0.310 175.821 176.094 0.061 0.000 1.073 832 V CA -0.683 61.626 62.300 0.016 0.000 0.921 832 V CB 2.554 34.380 31.823 0.005 0.000 1.009 832 V HN 0.949 nan 8.190 nan 0.000 0.426 833 S N 3.295 119.051 115.700 0.093 0.000 2.525 833 S HA 0.628 5.098 4.470 0.001 0.000 0.290 833 S C -1.282 173.442 174.600 0.207 0.000 1.152 833 S CA -0.321 57.964 58.200 0.141 0.000 1.072 833 S CB 1.070 64.331 63.200 0.101 0.000 1.027 833 S HN 0.647 nan 8.310 nan 0.000 0.500 834 Y N 2.479 122.852 120.300 0.121 0.000 2.326 834 Y HA 0.441 4.991 4.550 0.001 0.000 0.329 834 Y C -0.055 175.922 175.900 0.129 0.000 0.973 834 Y CA -0.702 57.474 58.100 0.127 0.000 1.162 834 Y CB 0.879 39.439 38.460 0.167 0.000 1.147 834 Y HN 0.681 nan 8.280 nan 0.000 0.456 835 T N 5.114 119.408 114.554 -0.433 0.000 2.845 835 T HA 0.530 4.881 4.350 0.001 0.000 0.288 835 T C -0.381 174.078 174.700 -0.402 0.000 0.980 835 T CA -0.776 61.157 62.100 -0.278 0.000 1.071 835 T CB 0.974 69.756 68.868 -0.144 0.000 0.941 835 T HN 0.497 nan 8.240 nan 0.000 0.487 836 I N 3.372 123.893 120.570 -0.082 0.000 2.297 836 I HA 0.280 4.451 4.170 0.001 0.000 0.291 836 I C 0.572 176.768 176.117 0.132 0.000 1.033 836 I CA -0.831 60.518 61.300 0.081 0.000 1.253 836 I CB 0.874 39.029 38.000 0.259 0.000 1.396 836 I HN 0.561 nan 8.210 nan 0.000 0.476 837 K N 4.562 125.022 120.400 0.100 0.000 2.368 837 K HA 0.358 4.679 4.320 0.001 0.000 0.282 837 K C 0.212 176.846 176.600 0.056 0.000 1.035 837 K CA -0.224 56.096 56.287 0.055 0.000 0.973 837 K CB 1.401 33.901 32.500 0.001 0.000 0.957 837 K HN 0.706 nan 8.250 nan 0.000 0.474 838 A N 5.949 128.717 122.820 -0.086 0.000 2.498 838 A HA 0.188 4.509 4.320 0.001 0.000 0.239 838 A C -1.814 175.436 177.584 -0.555 0.000 1.068 838 A CA -0.752 51.077 52.037 -0.347 0.000 0.766 838 A CB -0.510 18.351 19.000 -0.230 0.000 1.003 838 A HN 0.442 nan 8.150 nan 0.000 0.497 839 P HA 0.148 nan 4.420 nan 0.000 0.276 839 P C 0.823 177.816 177.300 -0.512 0.000 1.252 839 P CA 0.098 62.611 63.100 -0.978 0.000 0.802 839 P CB 1.059 31.774 31.700 -1.641 0.000 1.035 840 S N 0.966 116.443 115.700 -0.372 0.000 2.368 840 S HA -0.094 4.377 4.470 0.001 0.000 0.225 840 S C 0.627 175.180 174.600 -0.078 0.000 1.030 840 S CA 0.930 59.020 58.200 -0.185 0.000 0.999 840 S CB -1.125 62.007 63.200 -0.112 0.000 0.844 840 S HN 0.681 nan 8.310 nan 0.000 0.459 841 Y N -1.336 118.859 120.300 -0.175 0.000 2.624 841 Y HA 0.759 5.310 4.550 0.001 0.000 0.334 841 Y C -0.976 174.856 175.900 -0.112 0.000 1.155 841 Y CA -1.925 56.098 58.100 -0.129 0.000 1.046 841 Y CB 1.131 39.554 38.460 -0.062 0.000 1.316 841 Y HN 0.137 nan 8.280 nan 0.000 0.457 842 M N 3.397 123.102 119.600 0.174 0.000 2.457 842 M HA 0.630 5.111 4.480 0.001 0.000 0.300 842 M C -2.171 174.243 176.300 0.191 0.000 1.141 842 M CA -0.947 54.445 55.300 0.154 0.000 0.901 842 M CB 1.731 34.387 32.600 0.092 0.000 1.687 842 M HN 0.786 nan 8.290 nan 0.000 0.449 843 I N 4.640 125.306 120.570 0.159 0.000 2.331 843 I HA 0.347 4.517 4.170 0.001 0.000 0.292 843 I C -0.512 175.617 176.117 0.020 0.000 0.998 843 I CA 0.122 61.484 61.300 0.104 0.000 1.267 843 I CB 1.296 39.369 38.000 0.121 0.000 1.386 843 I HN 0.571 nan 8.210 nan 0.000 0.476 844 K N 5.043 125.460 120.400 0.030 0.000 2.203 844 K HA 0.699 5.019 4.320 0.001 0.000 0.251 844 K C -1.322 175.328 176.600 0.084 0.000 0.944 844 K CA -0.861 55.441 56.287 0.026 0.000 0.829 844 K CB 2.342 34.852 32.500 0.017 0.000 1.125 844 K HN 0.210 nan 8.250 nan 0.000 0.430 845 V N 2.864 122.865 119.914 0.144 0.000 2.326 845 V HA 0.143 4.263 4.120 0.001 0.000 0.281 845 V C -0.485 175.751 176.094 0.237 0.000 1.015 845 V CA -0.699 61.712 62.300 0.184 0.000 0.823 845 V CB 1.023 32.956 31.823 0.182 0.000 1.009 845 V HN 0.759 nan 8.190 nan 0.000 0.436 846 D N 2.492 123.029 120.400 0.228 0.000 2.496 846 D HA 0.410 5.050 4.640 0.001 0.000 0.283 846 D C 0.504 176.983 176.300 0.298 0.000 1.214 846 D CA -0.589 53.542 54.000 0.219 0.000 1.089 846 D CB 0.600 41.489 40.800 0.147 0.000 1.141 846 D HN 0.627 nan 8.370 nan 0.000 0.580 847 K N -0.195 120.322 120.400 0.195 0.000 2.120 847 K HA 0.221 4.542 4.320 0.001 0.000 0.245 847 K C -0.379 176.244 176.600 0.037 0.000 1.024 847 K CA -0.561 55.808 56.287 0.136 0.000 0.906 847 K CB 0.323 32.858 32.500 0.058 0.000 1.051 847 K HN 0.256 nan 8.250 nan 0.000 0.491 848 Q N -0.241 119.451 119.800 -0.179 0.000 2.327 848 Q HA 0.432 4.772 4.340 0.001 0.000 0.254 848 Q C -0.668 175.284 176.000 -0.081 0.000 0.952 848 Q CA -0.427 55.225 55.803 -0.252 0.000 0.884 848 Q CB 1.466 29.942 28.738 -0.437 0.000 1.224 848 Q HN 0.698 nan 8.270 nan 0.000 0.422 849 A N 1.471 124.320 122.820 0.050 0.000 2.586 849 A HA 0.541 4.862 4.320 0.001 0.000 0.290 849 A C -1.894 175.890 177.584 0.333 0.000 1.086 849 A CA -0.805 51.250 52.037 0.030 0.000 0.665 849 A CB 0.613 19.621 19.000 0.013 0.000 1.279 849 A HN 0.517 nan 8.150 nan 0.000 0.423 850 Y N -0.386 120.027 120.300 0.189 0.000 2.299 850 Y HA 0.308 4.858 4.550 -0.000 0.000 0.335 850 Y C 1.613 177.422 175.900 -0.151 0.000 1.287 850 Y CA -0.101 58.110 58.100 0.185 0.000 1.424 850 Y CB 0.006 38.521 38.460 0.091 0.000 1.326 850 Y HN 0.823 nan 8.280 nan 0.000 0.567 851 Y N 1.550 121.499 120.300 -0.584 0.000 2.069 851 Y HA -0.337 4.213 4.550 0.000 0.000 0.278 851 Y C 2.240 177.846 175.900 -0.491 0.000 1.175 851 Y CA 2.692 60.086 58.100 -1.176 0.000 1.134 851 Y CB -0.571 37.141 38.460 -1.246 0.000 0.965 851 Y HN 0.668 nan 8.280 nan 0.000 0.498 852 A N -0.286 122.487 122.820 -0.079 0.000 1.892 852 A HA -0.290 4.031 4.320 0.001 0.000 0.218 852 A C 2.004 179.518 177.584 -0.117 0.000 1.188 852 A CA 2.275 54.283 52.037 -0.049 0.000 0.631 852 A CB -1.139 17.880 19.000 0.032 0.000 0.822 852 A HN 0.629 nan 8.150 nan 0.000 0.447 853 D N -0.468 119.887 120.400 -0.076 0.000 2.117 853 D HA 0.024 4.665 4.640 0.001 0.000 0.198 853 D C 2.037 178.273 176.300 -0.107 0.000 0.982 853 D CA 1.509 55.467 54.000 -0.069 0.000 0.828 853 D CB -0.286 40.487 40.800 -0.045 0.000 0.967 853 D HN 0.323 nan 8.370 nan 0.000 0.464 854 A N 0.408 123.129 122.820 -0.164 0.000 1.940 854 A HA -0.171 4.150 4.320 0.001 0.000 0.219 854 A C 2.351 179.806 177.584 -0.215 0.000 1.176 854 A CA 1.682 53.629 52.037 -0.149 0.000 0.631 854 A CB -0.764 18.137 19.000 -0.166 0.000 0.814 854 A HN 0.412 nan 8.150 nan 0.000 0.446 855 M N 0.433 119.823 119.600 -0.350 0.000 2.067 855 M HA -0.191 4.289 4.480 0.001 0.000 0.260 855 M C 2.483 178.697 176.300 -0.143 0.000 1.069 855 M CA 2.339 57.465 55.300 -0.290 0.000 1.117 855 M CB -0.216 32.197 32.600 -0.312 0.000 1.334 855 M HN 0.615 nan 8.290 nan 0.000 0.407 856 S N 0.317 115.952 115.700 -0.108 0.000 2.368 856 S HA -0.131 4.339 4.470 0.001 0.000 0.224 856 S C 1.780 176.352 174.600 -0.046 0.000 1.029 856 S CA 1.318 59.481 58.200 -0.062 0.000 0.988 856 S CB -1.118 62.054 63.200 -0.046 0.000 0.838 856 S HN 0.601 nan 8.310 nan 0.000 0.462 857 I N 1.287 121.830 120.570 -0.045 0.000 2.151 857 I HA -0.198 3.973 4.170 0.001 0.000 0.243 857 I C 1.764 177.874 176.117 -0.012 0.000 1.080 857 I CA 1.114 62.403 61.300 -0.018 0.000 1.339 857 I CB -0.522 37.476 38.000 -0.003 0.000 1.039 857 I HN 0.406 nan 8.210 nan 0.000 0.409 858 c N 1.266 119.851 118.600 -0.026 0.000 2.524 858 c HA 0.110 4.681 4.570 0.001 0.000 0.301 858 c C 1.042 175.114 174.090 -0.029 0.000 1.296 858 c CA -0.561 55.757 56.329 -0.019 0.000 1.683 858 c CB -1.976 40.522 42.510 -0.020 0.000 1.764 858 c HN 0.419 nan 8.230 nan 0.000 0.597 859 K N 2.093 122.474 120.400 -0.032 0.000 3.177 859 K HA -0.225 4.095 4.320 0.001 0.000 0.266 859 K C -0.075 176.503 176.600 -0.036 0.000 0.937 859 K CA 0.560 56.829 56.287 -0.030 0.000 0.702 859 K CB -1.618 30.871 32.500 -0.019 0.000 1.365 859 K HN 0.763 nan 8.250 nan 0.000 0.466 860 N N -0.764 117.904 118.700 -0.054 0.000 2.740 860 N HA -0.223 4.518 4.740 0.001 0.000 0.248 860 N C -0.242 175.242 175.510 -0.044 0.000 1.062 860 N CA 1.075 54.092 53.050 -0.056 0.000 0.704 860 N CB -0.728 37.736 38.487 -0.038 0.000 0.968 860 N HN 0.424 nan 8.380 nan 0.000 0.547 861 L N 0.417 121.613 121.223 -0.045 0.000 3.218 861 L HA 0.331 4.672 4.340 0.001 0.000 0.279 861 L C 0.623 177.470 176.870 -0.038 0.000 1.287 861 L CA -0.201 54.615 54.840 -0.039 0.000 1.024 861 L CB 0.260 42.300 42.059 -0.030 0.000 1.409 861 L HN 0.084 nan 8.230 nan 0.000 0.580 862 L N 2.087 123.285 121.223 -0.041 0.000 2.483 862 L HA 0.160 4.500 4.340 0.001 0.000 0.275 862 L C -1.630 175.234 176.870 -0.010 0.000 1.220 862 L CA -1.619 53.212 54.840 -0.015 0.000 0.833 862 L CB -0.063 41.976 42.059 -0.033 0.000 1.102 862 L HN -0.036 nan 8.230 nan 0.000 0.490 863 P HA -0.040 nan 4.420 nan 0.000 0.262 863 P C 0.406 177.696 177.300 -0.016 0.000 1.182 863 P CA 0.017 63.094 63.100 -0.038 0.000 0.761 863 P CB 0.741 32.440 31.700 -0.002 0.000 0.795 864 S N 2.056 117.720 115.700 -0.059 0.000 2.402 864 S HA -0.038 4.433 4.470 0.001 0.000 0.229 864 S C 0.920 175.512 174.600 -0.013 0.000 1.021 864 S CA 1.200 59.382 58.200 -0.031 0.000 0.974 864 S CB -0.849 62.319 63.200 -0.053 0.000 0.800 864 S HN 0.700 nan 8.310 nan 0.000 0.484 865 T N -2.639 111.896 114.554 -0.032 0.000 2.754 865 T HA 0.422 4.773 4.350 0.001 0.000 0.296 865 T C 0.355 175.024 174.700 -0.051 0.000 1.205 865 T CA -0.536 61.547 62.100 -0.028 0.000 1.009 865 T CB 1.566 70.412 68.868 -0.036 0.000 1.368 865 T HN 0.043 nan 8.240 nan 0.000 0.509 866 Q N -0.129 119.627 119.800 -0.073 0.000 2.224 866 Q HA -0.082 4.258 4.340 0.001 0.000 0.203 866 Q C 1.639 177.479 176.000 -0.266 0.000 0.970 866 Q CA 1.878 57.578 55.803 -0.170 0.000 0.865 866 Q CB -0.585 28.058 28.738 -0.160 0.000 0.922 866 Q HN 0.821 nan 8.270 nan 0.000 0.445 867 T N 0.213 114.675 114.554 -0.153 0.000 2.788 867 T HA -0.099 4.252 4.350 0.001 0.000 0.268 867 T C 1.818 176.482 174.700 -0.059 0.000 1.044 867 T CA 1.252 63.285 62.100 -0.111 0.000 1.139 867 T CB -0.154 68.685 68.868 -0.049 0.000 0.867 867 T HN 0.134 nan 8.240 nan 0.000 0.454 868 V N 1.407 121.285 119.914 -0.060 0.000 2.380 868 V HA -0.161 3.960 4.120 0.001 0.000 0.251 868 V C 2.319 178.441 176.094 0.046 0.000 1.063 868 V CA 1.606 63.880 62.300 -0.043 0.000 1.055 868 V CB -0.625 31.086 31.823 -0.187 0.000 0.657 868 V HN 0.456 nan 8.190 nan 0.000 0.455 869 L N 0.143 121.344 121.223 -0.036 0.000 2.221 869 L HA -0.017 4.323 4.340 0.001 0.000 0.202 869 L C 2.673 179.545 176.870 0.003 0.000 1.074 869 L CA 1.236 56.097 54.840 0.035 0.000 0.795 869 L CB -0.576 41.533 42.059 0.083 0.000 0.960 869 L HN 0.479 nan 8.230 nan 0.000 0.458 870 S N -0.968 114.516 115.700 -0.362 0.000 2.402 870 S HA -0.173 4.298 4.470 0.001 0.000 0.229 870 S C 1.476 176.133 174.600 0.094 0.000 1.021 870 S CA 1.211 59.260 58.200 -0.251 0.000 0.974 870 S CB -0.394 62.530 63.200 -0.459 0.000 0.800 870 S HN 0.298 nan 8.310 nan 0.000 0.484 871 D N 1.669 122.120 120.400 0.084 0.000 2.178 871 D HA 0.075 4.716 4.640 0.001 0.000 0.201 871 D C 1.730 178.159 176.300 0.214 0.000 0.980 871 D CA 0.809 54.894 54.000 0.143 0.000 0.842 871 D CB -0.315 40.573 40.800 0.146 0.000 0.948 871 D HN 0.460 nan 8.370 nan 0.000 0.472 872 I N -0.392 120.347 120.570 0.282 0.000 2.439 872 I HA -0.248 3.922 4.170 0.001 0.000 0.251 872 I C 2.044 178.404 176.117 0.406 0.000 1.139 872 I CA 0.641 62.165 61.300 0.373 0.000 1.438 872 I CB -0.143 38.064 38.000 0.344 0.000 1.085 872 I HN 0.044 nan 8.210 nan 0.000 0.427 873 Y N 1.976 122.435 120.300 0.264 0.000 2.200 873 Y HA -0.290 4.261 4.550 0.001 0.000 0.290 873 Y C 2.139 178.156 175.900 0.195 0.000 1.137 873 Y CA 1.712 59.964 58.100 0.254 0.000 1.163 873 Y CB -0.107 38.519 38.460 0.277 0.000 0.988 873 Y HN 0.181 nan 8.280 nan 0.000 0.518 874 D N -0.769 119.822 120.400 0.318 0.000 2.178 874 D HA -0.139 4.502 4.640 0.001 0.000 0.201 874 D C 2.144 178.453 176.300 0.014 0.000 0.980 874 D CA 1.603 55.703 54.000 0.168 0.000 0.842 874 D CB -0.104 40.784 40.800 0.147 0.000 0.948 874 D HN 0.323 nan 8.370 nan 0.000 0.472 875 S N -1.139 114.563 115.700 0.004 0.000 2.458 875 S HA 0.010 4.481 4.470 0.001 0.000 0.223 875 S C 1.214 175.541 174.600 -0.455 0.000 1.019 875 S CA 0.222 58.282 58.200 -0.233 0.000 0.937 875 S CB 0.201 63.260 63.200 -0.234 0.000 0.788 875 S HN 0.388 nan 8.310 nan 0.000 0.511 876 W N 0.703 121.995 121.300 -0.014 0.000 3.520 876 W HA 0.481 5.141 4.660 0.002 0.000 0.223 876 W C 1.136 177.662 176.519 0.012 0.000 1.110 876 W CA 0.468 57.840 57.345 0.046 0.000 1.552 876 W CB -0.072 29.408 29.460 0.033 0.000 0.775 876 W HN 0.387 nan 8.180 nan 0.000 0.794 877 G N 1.086 109.845 108.800 -0.068 0.000 2.660 877 G HA2 0.158 4.118 3.960 0.001 0.000 0.247 877 G HA3 0.158 4.118 3.960 0.001 0.000 0.247 877 G C -0.153 174.579 174.900 -0.281 0.000 1.328 877 G CA -0.765 44.028 45.100 -0.511 0.000 0.884 877 G HN 0.640 nan 8.290 nan 0.000 0.531 878 A N -0.061 122.638 122.820 -0.202 0.000 2.580 878 A HA 0.602 4.922 4.320 0.001 0.000 0.244 878 A C 1.939 179.619 177.584 0.160 0.000 1.045 878 A CA 1.444 53.558 52.037 0.129 0.000 0.761 878 A CB -0.001 19.083 19.000 0.140 0.000 0.962 878 A HN 2.555 nan 8.150 nan 0.000 0.512 879 A N 2.838 125.742 122.820 0.140 0.000 1.940 879 A HA -0.240 4.080 4.320 0.001 0.000 0.219 879 A C 1.743 179.463 177.584 0.227 0.000 1.176 879 A CA 1.833 53.914 52.037 0.073 0.000 0.631 879 A CB -0.944 17.862 19.000 -0.322 0.000 0.814 879 A HN 1.089 nan 8.150 nan 0.000 0.446 880 N N -1.072 117.715 118.700 0.145 0.000 2.550 880 N HA -0.065 4.676 4.740 0.001 0.000 0.186 880 N C 1.187 176.759 175.510 0.102 0.000 1.110 880 N CA 0.569 53.719 53.050 0.166 0.000 0.912 880 N CB -0.155 38.388 38.487 0.093 0.000 0.968 880 N HN 0.411 nan 8.380 nan 0.000 0.448 881 K N -0.269 120.139 120.400 0.013 0.000 2.555 881 K HA -0.003 4.317 4.320 0.001 0.000 0.193 881 K C -0.575 175.829 176.600 -0.327 0.000 1.032 881 K CA 0.469 56.642 56.287 -0.189 0.000 1.004 881 K CB 0.034 32.344 32.500 -0.316 0.000 0.804 881 K HN 0.303 nan 8.250 nan 0.000 0.496 882 Y N -0.902 119.479 120.300 0.135 0.000 2.446 882 Y HA 0.044 4.595 4.550 0.001 0.000 0.338 882 Y C 1.636 177.594 175.900 0.096 0.000 1.055 882 Y CA -0.537 57.644 58.100 0.136 0.000 1.101 882 Y CB 1.757 40.343 38.460 0.209 0.000 1.221 882 Y HN -0.181 nan 8.280 nan 0.000 0.460 883 S N 0.743 116.547 115.700 0.173 0.000 2.372 883 S HA -0.310 4.161 4.470 0.001 0.000 0.227 883 S C 1.929 176.504 174.600 -0.041 0.000 1.044 883 S CA 2.142 60.364 58.200 0.037 0.000 1.050 883 S CB -0.453 62.746 63.200 -0.001 0.000 0.901 883 S HN 0.873 nan 8.310 nan 0.000 0.447 884 H N -1.129 117.814 119.070 -0.213 0.000 2.521 884 H HA -0.014 4.542 4.556 0.001 0.000 0.286 884 H C 0.416 175.391 175.328 -0.587 0.000 1.034 884 H CA 1.376 57.101 56.048 -0.539 0.000 1.278 884 H CB 0.051 29.276 29.762 -0.895 0.000 1.386 884 H HN 0.671 nan 8.280 nan 0.000 0.567 885 Y N -1.500 118.855 120.300 0.092 0.000 2.527 885 Y HA 0.171 4.722 4.550 0.001 0.000 0.247 885 Y C 2.309 178.220 175.900 0.019 0.000 1.138 885 Y CA -0.177 57.958 58.100 0.057 0.000 1.228 885 Y CB 0.587 39.110 38.460 0.105 0.000 1.252 885 Y HN -0.010 nan 8.280 nan 0.000 0.531 886 S N 0.347 116.111 115.700 0.106 0.000 2.387 886 S HA -0.269 4.202 4.470 0.001 0.000 0.230 886 S C 2.267 176.891 174.600 0.040 0.000 1.035 886 S CA 2.071 60.307 58.200 0.060 0.000 1.014 886 S CB -0.384 62.824 63.200 0.013 0.000 0.836 886 S HN 0.678 nan 8.310 nan 0.000 0.466 887 S N 0.857 116.570 115.700 0.023 0.000 2.383 887 S HA 0.056 4.527 4.470 0.001 0.000 0.227 887 S C 0.754 175.377 174.600 0.037 0.000 1.026 887 S CA 0.401 58.610 58.200 0.016 0.000 0.981 887 S CB -0.485 62.713 63.200 -0.003 0.000 0.818 887 S HN 0.371 nan 8.310 nan 0.000 0.472 888 M N 2.377 122.014 119.600 0.061 0.000 2.242 888 M HA 0.298 4.779 4.480 0.001 0.000 0.344 888 M C 0.781 177.109 176.300 0.047 0.000 1.140 888 M CA -0.303 55.035 55.300 0.064 0.000 1.160 888 M CB 0.443 33.082 32.600 0.065 0.000 1.491 888 M HN 0.076 nan 8.290 nan 0.000 0.459 889 N N -0.144 118.579 118.700 0.039 0.000 2.368 889 N HA 0.074 4.814 4.740 0.001 0.000 0.178 889 N C -0.273 175.246 175.510 0.014 0.000 1.076 889 N CA 0.278 53.342 53.050 0.023 0.000 0.889 889 N CB 0.793 39.289 38.487 0.015 0.000 1.040 889 N HN 0.611 nan 8.380 nan 0.000 0.463 890 S N 0.158 115.872 115.700 0.023 0.000 2.548 890 S HA 0.624 5.094 4.470 0.001 0.000 0.276 890 S C -1.465 173.147 174.600 0.020 0.000 1.129 890 S CA -0.638 57.569 58.200 0.013 0.000 0.931 890 S CB 0.806 64.017 63.200 0.019 0.000 1.068 890 S HN 0.026 nan 8.310 nan 0.000 0.480 891 I N 4.114 124.662 120.570 -0.036 0.000 2.698 891 I HA 0.209 4.380 4.170 0.001 0.000 0.276 891 I C -0.197 175.910 176.117 -0.015 0.000 1.166 891 I CA -0.416 60.828 61.300 -0.095 0.000 1.101 891 I CB 1.524 39.360 38.000 -0.273 0.000 1.305 891 I HN 0.491 nan 8.210 nan 0.000 0.526 892 T N 4.262 118.868 114.554 0.087 0.000 2.814 892 T HA 0.512 4.863 4.350 0.001 0.000 0.297 892 T C 0.296 175.004 174.700 0.014 0.000 0.956 892 T CA -0.212 61.892 62.100 0.007 0.000 1.123 892 T CB 1.089 69.930 68.868 -0.044 0.000 0.902 892 T HN 0.604 nan 8.240 nan 0.000 0.528 893 A N 3.360 126.174 122.820 -0.011 0.000 2.355 893 A HA 0.630 4.950 4.320 0.001 0.000 0.317 893 A C -0.827 176.783 177.584 0.043 0.000 1.094 893 A CA -0.973 51.093 52.037 0.049 0.000 0.764 893 A CB 0.750 19.829 19.000 0.132 0.000 1.230 893 A HN 0.918 nan 8.150 nan 0.000 0.448 894 W N 1.538 122.929 121.300 0.151 0.000 2.181 894 W HA 0.427 5.089 4.660 0.003 0.000 0.335 894 W C -0.168 176.441 176.519 0.150 0.000 1.310 894 W CA 0.238 57.683 57.345 0.167 0.000 1.226 894 W CB 0.551 30.094 29.460 0.138 0.000 1.155 894 W HN 0.378 nan 8.180 nan 0.000 0.565 895 I N 2.913 123.775 120.570 0.486 0.000 2.460 895 I HA 0.121 4.292 4.170 0.001 0.000 0.298 895 I C 0.283 176.627 176.117 0.379 0.000 0.989 895 I CA -1.415 60.073 61.300 0.313 0.000 1.173 895 I CB 1.467 39.588 38.000 0.201 0.000 1.338 895 I HN 0.219 nan 8.210 nan 0.000 0.456 896 K N 6.012 126.562 120.400 0.250 0.000 2.430 896 K HA 0.020 4.340 4.320 0.001 0.000 0.280 896 K C -0.069 176.656 176.600 0.208 0.000 1.063 896 K CA -0.159 56.289 56.287 0.267 0.000 1.071 896 K CB 0.317 32.894 32.500 0.129 0.000 0.899 896 K HN 0.685 nan 8.250 nan 0.000 0.473 897 Q N 2.852 122.763 119.800 0.185 0.000 2.337 897 Q HA 0.041 4.381 4.340 0.001 0.000 0.270 897 Q C 0.002 175.987 176.000 -0.025 0.000 1.002 897 Q CA -0.370 55.395 55.803 -0.063 0.000 0.888 897 Q CB 0.556 29.035 28.738 -0.432 0.000 1.222 897 Q HN 0.671 nan 8.270 nan 0.000 0.400 898 T N -0.092 114.445 114.554 -0.029 0.000 2.667 898 T HA 0.029 4.380 4.350 0.001 0.000 0.305 898 T C 1.369 176.048 174.700 -0.035 0.000 1.022 898 T CA -0.078 62.010 62.100 -0.020 0.000 0.995 898 T CB 0.672 69.530 68.868 -0.017 0.000 1.026 898 T HN 0.805 nan 8.240 nan 0.000 0.527 899 S N 0.584 116.270 115.700 -0.024 0.000 2.368 899 S HA -0.171 4.299 4.470 0.001 0.000 0.225 899 S C 2.348 176.927 174.600 -0.035 0.000 1.030 899 S CA 1.292 59.476 58.200 -0.026 0.000 0.999 899 S CB -1.364 61.826 63.200 -0.018 0.000 0.844 899 S HN 1.018 nan 8.310 nan 0.000 0.459 900 S N 2.039 117.720 115.700 -0.032 0.000 2.383 900 S HA -0.073 4.398 4.470 0.001 0.000 0.227 900 S C 1.801 176.373 174.600 -0.047 0.000 1.026 900 S CA 0.965 59.145 58.200 -0.033 0.000 0.981 900 S CB -0.667 62.518 63.200 -0.025 0.000 0.818 900 S HN 0.636 nan 8.310 nan 0.000 0.472 901 E N 0.912 121.077 120.200 -0.058 0.000 2.110 901 E HA -0.172 4.179 4.350 0.001 0.000 0.193 901 E C 2.346 178.872 176.600 -0.123 0.000 0.988 901 E CA 1.109 57.457 56.400 -0.086 0.000 0.804 901 E CB -0.216 29.426 29.700 -0.097 0.000 0.745 901 E HN 0.635 nan 8.360 nan 0.000 0.458 902 Q N 0.840 120.568 119.800 -0.119 0.000 2.224 902 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 902 Q C 1.910 177.857 176.000 -0.088 0.000 0.970 902 Q CA 1.018 56.745 55.803 -0.126 0.000 0.865 902 Q CB 0.134 28.820 28.738 -0.087 0.000 0.922 902 Q HN 0.215 nan 8.270 nan 0.000 0.445 903 R N -0.260 120.201 120.500 -0.065 0.000 2.115 903 R HA -0.038 4.303 4.340 0.001 0.000 0.226 903 R C 2.307 178.578 176.300 -0.049 0.000 1.100 903 R CA 1.446 57.517 56.100 -0.048 0.000 0.980 903 R CB 0.048 30.326 30.300 -0.036 0.000 0.875 903 R HN 0.231 nan 8.270 nan 0.000 0.445 904 S N -1.015 114.652 115.700 -0.055 0.000 2.535 904 S HA 0.159 4.630 4.470 0.001 0.000 0.214 904 S C 1.200 175.765 174.600 -0.058 0.000 0.980 904 S CA 0.207 58.378 58.200 -0.048 0.000 0.907 904 S CB 0.952 64.128 63.200 -0.039 0.000 0.790 904 S HN 0.447 nan 8.310 nan 0.000 0.510 905 G N 0.939 109.687 108.800 -0.085 0.000 2.212 905 G HA2 -0.164 3.796 3.960 0.001 0.000 0.255 905 G HA3 -0.164 3.796 3.960 0.001 0.000 0.255 905 G C 0.005 174.842 174.900 -0.105 0.000 1.062 905 G CA 0.293 45.332 45.100 -0.103 0.000 0.815 905 G HN 1.576 nan 8.290 nan 0.000 0.497 906 V N -4.356 115.486 119.914 -0.120 0.000 3.156 906 V HA 1.004 5.125 4.120 0.001 0.000 0.311 906 V C -0.016 176.000 176.094 -0.130 0.000 1.208 906 V CA -0.347 61.910 62.300 -0.071 0.000 1.063 906 V CB 2.043 33.855 31.823 -0.018 0.000 1.098 906 V HN 1.589 nan 8.190 nan 0.000 0.452 907 S N 0.176 115.890 115.700 0.023 0.000 2.583 907 S HA 0.548 5.018 4.470 0.001 0.000 0.294 907 S C -0.499 174.243 174.600 0.236 0.000 1.121 907 S CA 0.038 58.276 58.200 0.063 0.000 0.910 907 S CB 1.362 64.507 63.200 -0.092 0.000 1.102 907 S HN 2.163 nan 8.310 nan 0.000 0.451 908 S N 2.673 118.464 115.700 0.152 0.000 2.600 908 S HA 0.727 5.198 4.470 0.001 0.000 0.265 908 S C 0.327 175.023 174.600 0.160 0.000 1.325 908 S CA 0.102 58.370 58.200 0.114 0.000 1.002 908 S CB 0.833 64.068 63.200 0.059 0.000 0.921 908 S HN 1.236 nan 8.310 nan 0.000 0.554 909 T N -1.617 112.975 114.554 0.062 0.000 2.883 909 T HA 0.626 4.977 4.350 0.001 0.000 0.296 909 T C -1.483 173.265 174.700 0.081 0.000 1.117 909 T CA -0.732 61.392 62.100 0.040 0.000 1.006 909 T CB 1.316 70.106 68.868 -0.130 0.000 1.191 909 T HN 0.826 nan 8.240 nan 0.000 0.508 910 Y N 1.283 121.559 120.300 -0.040 0.000 2.470 910 Y HA 0.566 5.117 4.550 0.001 0.000 0.341 910 Y C -1.073 174.822 175.900 -0.008 0.000 1.021 910 Y CA -1.077 57.001 58.100 -0.036 0.000 1.025 910 Y CB 1.895 40.347 38.460 -0.013 0.000 1.266 910 Y HN 0.843 nan 8.280 nan 0.000 0.448 911 N N 5.999 124.307 118.700 -0.653 0.000 2.422 911 N HA 0.203 4.943 4.740 0.001 0.000 0.266 911 N C 0.221 175.402 175.510 -0.549 0.000 1.007 911 N CA -0.012 52.782 53.050 -0.426 0.000 0.941 911 N CB 1.140 39.494 38.487 -0.222 0.000 1.115 911 N HN 0.996 nan 8.380 nan 0.000 0.492 912 L N 3.708 124.813 121.223 -0.198 0.000 2.622 912 L HA 0.065 4.406 4.340 0.001 0.000 0.233 912 L C 1.431 178.343 176.870 0.070 0.000 1.156 912 L CA 0.628 55.463 54.840 -0.008 0.000 0.866 912 L CB 0.011 42.070 42.059 -0.000 0.000 0.980 912 L HN 0.618 nan 8.230 nan 0.000 0.448 913 I N -1.510 119.049 120.570 -0.018 0.000 3.565 913 I HA -0.073 4.098 4.170 0.001 0.000 0.287 913 I C 2.206 178.346 176.117 0.037 0.000 1.193 913 I CA 0.929 62.272 61.300 0.072 0.000 1.402 913 I CB 0.245 38.258 38.000 0.022 0.000 1.284 913 I HN 0.185 nan 8.210 nan 0.000 0.454 914 T N -2.595 111.900 114.554 -0.099 0.000 3.060 914 T HA 0.137 4.487 4.350 0.001 0.000 0.249 914 T C 0.909 175.481 174.700 -0.215 0.000 1.079 914 T CA 0.019 62.053 62.100 -0.111 0.000 1.013 914 T CB 0.251 69.072 68.868 -0.079 0.000 0.975 914 T HN 0.355 nan 8.240 nan 0.000 0.518 915 Q N -1.096 118.435 119.800 -0.449 0.000 2.362 915 Q HA -0.245 4.096 4.340 0.001 0.000 0.220 915 Q C -0.630 175.181 176.000 -0.315 0.000 0.713 915 Q CA 0.812 56.288 55.803 -0.545 0.000 1.345 915 Q CB -2.345 26.163 28.738 -0.383 0.000 1.570 915 Q HN 0.776 nan 8.270 nan 0.000 0.701 916 Y N 3.395 123.469 120.300 -0.375 0.000 2.587 916 Y HA 0.214 4.764 4.550 0.001 0.000 0.344 916 Y C -2.107 173.716 175.900 -0.129 0.000 1.061 916 Y CA -2.059 55.928 58.100 -0.189 0.000 1.370 916 Y CB 0.804 39.175 38.460 -0.148 0.000 1.163 916 Y HN -0.022 nan 8.280 nan 0.000 0.527 917 P HA 0.312 nan 4.420 nan 0.000 0.288 917 P C -1.613 175.321 177.300 -0.610 0.000 1.267 917 P CA -0.513 62.414 63.100 -0.287 0.000 0.815 917 P CB 2.272 33.918 31.700 -0.091 0.000 0.989 918 L N 4.888 125.906 121.223 -0.341 0.000 2.596 918 L HA 0.496 4.837 4.340 0.001 0.000 0.265 918 L C -2.790 174.018 176.870 -0.103 0.000 0.962 918 L CA -2.060 52.609 54.840 -0.284 0.000 0.891 918 L CB 2.155 44.061 42.059 -0.256 0.000 1.248 918 L HN 0.225 nan 8.230 nan 0.000 0.410 919 P HA 0.391 nan 4.420 nan 0.000 0.280 919 P C 0.375 177.675 177.300 0.001 0.000 1.272 919 P CA 0.279 63.369 63.100 -0.018 0.000 0.819 919 P CB 1.250 32.936 31.700 -0.023 0.000 1.122 920 G N -0.689 108.120 108.800 0.015 0.000 2.225 920 G HA2 -0.191 3.770 3.960 0.001 0.000 0.267 920 G HA3 -0.191 3.770 3.960 0.001 0.000 0.267 920 G C -0.048 174.875 174.900 0.038 0.000 1.024 920 G CA -0.011 45.100 45.100 0.018 0.000 0.784 920 G HN 0.472 nan 8.290 nan 0.000 0.507 921 V N 0.640 120.598 119.914 0.072 0.000 2.455 921 V HA 0.156 4.276 4.120 0.001 0.000 0.273 921 V C 1.048 177.245 176.094 0.171 0.000 1.045 921 V CA -0.453 61.911 62.300 0.106 0.000 0.976 921 V CB 0.636 32.514 31.823 0.091 0.000 0.993 921 V HN 0.499 nan 8.190 nan 0.000 0.475 922 N N 2.719 121.487 118.700 0.114 0.000 2.412 922 N HA 0.047 4.788 4.740 0.001 0.000 0.254 922 N C 1.399 177.017 175.510 0.180 0.000 1.232 922 N CA -0.021 53.079 53.050 0.082 0.000 0.880 922 N CB 1.237 39.734 38.487 0.017 0.000 1.076 922 N HN 0.661 nan 8.380 nan 0.000 0.458 923 V N 0.282 120.226 119.914 0.050 0.000 2.380 923 V HA -0.221 3.900 4.120 0.001 0.000 0.251 923 V C 0.762 176.872 176.094 0.027 0.000 1.063 923 V CA 1.427 63.714 62.300 -0.023 0.000 1.055 923 V CB -0.310 31.420 31.823 -0.155 0.000 0.657 923 V HN 0.614 nan 8.190 nan 0.000 0.455 924 N N 1.190 119.773 118.700 -0.195 0.000 2.802 924 N HA 0.187 4.928 4.740 0.001 0.000 0.288 924 N C -0.098 175.045 175.510 -0.612 0.000 1.268 924 N CA 0.260 52.822 53.050 -0.814 0.000 1.035 924 N CB 0.140 38.172 38.487 -0.759 0.000 1.353 924 N HN 0.570 nan 8.380 nan 0.000 0.522 925 T N 2.250 116.794 114.554 -0.017 0.000 2.795 925 T HA 0.339 4.689 4.350 0.001 0.000 0.282 925 T C -2.123 172.774 174.700 0.328 0.000 0.980 925 T CA -1.202 60.975 62.100 0.128 0.000 1.012 925 T CB 2.159 71.112 68.868 0.143 0.000 0.936 925 T HN 0.163 nan 8.240 nan 0.000 0.457 926 P HA 0.289 nan 4.420 nan 0.000 0.277 926 P C -0.366 176.985 177.300 0.085 0.000 1.271 926 P CA -0.442 62.810 63.100 0.254 0.000 0.795 926 P CB 0.309 32.118 31.700 0.182 0.000 1.101 927 N N -3.322 115.379 118.700 0.001 0.000 2.776 927 N HA -0.106 4.635 4.740 0.001 0.000 0.250 927 N C -0.923 174.512 175.510 -0.126 0.000 1.112 927 N CA 0.317 53.322 53.050 -0.076 0.000 0.733 927 N CB -1.670 36.803 38.487 -0.022 0.000 1.097 927 N HN 0.114 nan 8.380 nan 0.000 0.558 928 V N 1.086 120.908 119.914 -0.154 0.000 2.444 928 V HA 0.376 4.496 4.120 0.001 0.000 0.294 928 V C -0.037 175.964 176.094 -0.156 0.000 1.022 928 V CA -0.754 61.396 62.300 -0.251 0.000 0.850 928 V CB 0.788 32.223 31.823 -0.647 0.000 0.992 928 V HN 0.065 nan 8.190 nan 0.000 0.426 929 Y N 2.146 122.412 120.300 -0.055 0.000 2.309 929 Y HA 0.517 5.068 4.550 0.002 0.000 0.327 929 Y C 0.882 176.874 175.900 0.152 0.000 1.172 929 Y CA -0.153 57.983 58.100 0.060 0.000 1.280 929 Y CB 1.085 39.577 38.460 0.054 0.000 1.234 929 Y HN 0.711 nan 8.280 nan 0.000 0.512 930 A N 3.753 126.773 122.820 0.333 0.000 2.415 930 A HA 0.484 4.805 4.320 0.001 0.000 0.309 930 A C -0.798 176.922 177.584 0.226 0.000 1.356 930 A CA -0.503 51.709 52.037 0.292 0.000 0.998 930 A CB -0.715 18.396 19.000 0.186 0.000 1.145 930 A HN 0.532 nan 8.150 nan 0.000 0.545 931 V N 3.373 123.412 119.914 0.208 0.000 2.348 931 V HA 0.117 4.238 4.120 0.001 0.000 0.270 931 V C 0.110 176.261 176.094 0.096 0.000 1.037 931 V CA -0.583 61.803 62.300 0.144 0.000 0.872 931 V CB 0.527 32.429 31.823 0.132 0.000 1.002 931 V HN 0.910 nan 8.190 nan 0.000 0.464 932 c N 5.459 124.102 118.600 0.072 0.000 2.415 932 c HA 0.466 5.036 4.570 0.001 0.000 0.369 932 c C 0.557 174.663 174.090 0.026 0.000 1.279 932 c CA -0.835 55.516 56.329 0.037 0.000 1.886 932 c CB 0.503 43.032 42.510 0.031 0.000 2.468 932 c HN 0.622 nan 8.230 nan 0.000 0.553 933 V N 5.100 125.011 119.914 -0.005 0.000 2.318 933 V HA 0.300 4.421 4.120 0.001 0.000 0.271 933 V C 0.219 176.303 176.094 -0.017 0.000 1.030 933 V CA 0.111 62.393 62.300 -0.030 0.000 0.844 933 V CB 0.148 31.882 31.823 -0.149 0.000 1.015 933 V HN 0.912 nan 8.190 nan 0.000 0.460 934 E N 0.000 120.218 120.200 0.031 0.000 2.725 934 E HA 0.000 4.351 4.350 0.001 0.000 0.291 934 E CA 0.000 56.413 56.400 0.022 0.000 0.976 934 E CB 0.000 29.706 29.700 0.009 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440