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 2qlh_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK EHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHSTG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.633 176.600 0.055 0.000 1.382 6 E CA 0.000 56.432 56.400 0.054 0.000 0.976 6 E CB 0.000 29.725 29.700 0.042 0.000 0.812 7 V N 1.793 121.746 119.914 0.066 0.000 2.358 7 V HA 0.236 4.356 4.120 -0.000 0.000 0.246 7 V C 0.949 177.049 176.094 0.009 0.000 1.047 7 V CA 1.412 63.738 62.300 0.043 0.000 1.035 7 V CB -0.233 31.640 31.823 0.084 0.000 0.658 7 V HN 0.269 nan 8.190 nan 0.000 0.452 8 I N 3.105 123.717 120.570 0.069 0.000 2.308 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 8 I C 0.315 176.533 176.117 0.169 0.000 1.078 8 I CA -0.202 61.130 61.300 0.053 0.000 1.292 8 I CB 0.464 38.495 38.000 0.052 0.000 1.423 8 I HN 0.238 nan 8.210 nan 0.000 0.493 9 K N 5.644 126.095 120.400 0.084 0.000 2.138 9 K HA 0.197 4.517 4.320 -0.000 0.000 0.251 9 K C 0.745 177.505 176.600 0.268 0.000 1.015 9 K CA -0.497 55.881 56.287 0.152 0.000 0.917 9 K CB 1.052 33.605 32.500 0.087 0.000 1.021 9 K HN 0.497 nan 8.250 nan 0.000 0.485 10 E N 0.154 120.525 120.200 0.286 0.000 2.209 10 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 10 E C -0.127 176.679 176.600 0.343 0.000 0.993 10 E CA 1.115 57.723 56.400 0.346 0.000 0.819 10 E CB 0.013 29.852 29.700 0.232 0.000 0.745 10 E HN 0.299 nan 8.360 nan 0.000 0.477 11 F N 0.609 120.645 119.950 0.143 0.000 2.467 11 F HA 0.397 4.924 4.527 -0.000 0.000 0.336 11 F C -0.810 175.057 175.800 0.112 0.000 1.123 11 F CA -0.845 57.239 58.000 0.141 0.000 0.964 11 F CB 1.047 40.107 39.000 0.100 0.000 1.136 11 F HN -0.299 nan 8.300 nan 0.000 0.447 12 M N 6.066 125.365 119.600 -0.500 0.000 2.378 12 M HA 0.431 4.911 4.480 -0.000 0.000 0.289 12 M C -0.698 175.411 176.300 -0.319 0.000 1.136 12 M CA -0.466 54.634 55.300 -0.333 0.000 0.917 12 M CB 2.847 35.341 32.600 -0.177 0.000 1.669 12 M HN 0.645 nan 8.290 nan 0.000 0.461 13 R N 1.346 121.695 120.500 -0.252 0.000 2.691 13 R HA 0.888 5.228 4.340 -0.000 0.000 0.259 13 R C -1.046 175.305 176.300 0.084 0.000 1.048 13 R CA -0.416 55.601 56.100 -0.139 0.000 1.086 13 R CB 1.715 31.930 30.300 -0.143 0.000 1.166 13 R HN 0.612 nan 8.270 nan 0.000 0.526 14 F N -2.907 117.030 119.950 -0.021 0.000 2.645 14 F HA 0.649 5.176 4.527 -0.000 0.000 0.310 14 F C -1.488 174.265 175.800 -0.079 0.000 1.102 14 F CA -1.070 56.889 58.000 -0.069 0.000 0.952 14 F CB 1.385 40.340 39.000 -0.075 0.000 1.326 14 F HN 0.054 nan 8.300 nan 0.000 0.456 15 K N 0.667 121.158 120.400 0.153 0.000 2.426 15 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 15 K C -1.519 175.220 176.600 0.232 0.000 0.941 15 K CA -0.972 55.396 56.287 0.135 0.000 0.808 15 K CB 2.358 34.898 32.500 0.067 0.000 1.265 15 K HN 0.936 nan 8.250 nan 0.000 0.432 16 E N 0.515 120.903 120.200 0.313 0.000 2.383 16 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 16 E C -1.087 175.708 176.600 0.325 0.000 0.918 16 E CA -1.042 55.581 56.400 0.373 0.000 0.764 16 E CB 2.324 32.336 29.700 0.519 0.000 1.252 16 E HN 0.718 nan 8.360 nan 0.000 0.449 17 H N 2.670 121.860 119.070 0.201 0.000 2.679 17 H HA 0.509 5.065 4.556 -0.000 0.000 0.360 17 H C -1.677 173.734 175.328 0.139 0.000 1.105 17 H CA -0.913 55.228 56.048 0.155 0.000 1.196 17 H CB 2.078 31.904 29.762 0.106 0.000 1.636 17 H HN 0.669 nan 8.280 nan 0.000 0.531 18 M N 4.322 123.542 119.600 -0.634 0.000 2.457 18 M HA 0.318 4.798 4.480 -0.000 0.000 0.300 18 M C -1.687 174.271 176.300 -0.571 0.000 1.141 18 M CA -0.502 54.577 55.300 -0.368 0.000 0.901 18 M CB 2.501 35.081 32.600 -0.034 0.000 1.687 18 M HN 0.796 nan 8.290 nan 0.000 0.449 19 E N 3.143 123.148 120.200 -0.325 0.000 2.340 19 E HA 0.916 5.266 4.350 -0.000 0.000 0.273 19 E C -0.849 175.490 176.600 -0.434 0.000 0.891 19 E CA -1.033 55.179 56.400 -0.314 0.000 0.757 19 E CB 2.551 32.211 29.700 -0.066 0.000 1.231 19 E HN 0.910 nan 8.360 nan 0.000 0.439 20 G N 0.603 108.935 108.800 -0.780 0.000 2.336 20 G HA2 0.466 4.426 3.960 -0.000 0.000 0.286 20 G HA3 0.466 4.426 3.960 -0.000 0.000 0.286 20 G C -1.303 173.100 174.900 -0.828 0.000 1.269 20 G CA -0.242 44.446 45.100 -0.686 0.000 0.873 20 G HN 1.201 nan 8.290 nan 0.000 0.494 21 S N -2.099 113.426 115.700 -0.291 0.000 2.565 21 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 21 S C -1.674 173.014 174.600 0.147 0.000 1.153 21 S CA -0.654 57.587 58.200 0.067 0.000 0.835 21 S CB 1.946 65.158 63.200 0.020 0.000 1.122 21 S HN 1.600 nan 8.310 nan 0.000 0.462 22 V N 2.153 122.135 119.914 0.112 0.000 2.612 22 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 22 V C -0.557 175.516 176.094 -0.035 0.000 1.059 22 V CA -0.722 61.488 62.300 -0.150 0.000 0.886 22 V CB 1.186 32.438 31.823 -0.951 0.000 1.007 22 V HN 1.067 nan 8.190 nan 0.000 0.426 23 N N 3.792 122.528 118.700 0.059 0.000 2.740 23 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 23 N C 1.139 176.714 175.510 0.109 0.000 1.062 23 N CA 1.976 55.082 53.050 0.094 0.000 0.704 23 N CB -0.986 37.561 38.487 0.101 0.000 0.968 23 N HN 1.592 nan 8.380 nan 0.000 0.547 24 G N -1.457 107.405 108.800 0.102 0.000 2.179 24 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.260 24 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.260 24 G C -0.187 174.803 174.900 0.150 0.000 0.977 24 G CA 0.579 45.740 45.100 0.101 0.000 0.641 24 G HN 0.787 nan 8.290 nan 0.000 0.533 25 H N 1.782 120.932 119.070 0.133 0.000 2.640 25 H HA 0.473 5.029 4.556 -0.000 0.000 0.297 25 H C -0.061 175.449 175.328 0.303 0.000 1.073 25 H CA -0.212 55.964 56.048 0.213 0.000 1.305 25 H CB 0.647 30.576 29.762 0.277 0.000 1.404 25 H HN 0.374 nan 8.280 nan 0.000 0.459 26 E N 4.871 125.133 120.200 0.104 0.000 2.349 26 E HA 0.240 4.590 4.350 -0.000 0.000 0.262 26 E C -0.380 176.383 176.600 0.271 0.000 1.088 26 E CA -0.332 56.114 56.400 0.077 0.000 0.899 26 E CB 1.496 31.168 29.700 -0.046 0.000 1.044 26 E HN 0.533 nan 8.360 nan 0.000 0.420 27 F N -1.904 118.130 119.950 0.141 0.000 2.858 27 F HA 0.509 5.036 4.527 -0.000 0.000 0.319 27 F C -1.028 174.843 175.800 0.118 0.000 1.166 27 F CA -1.046 57.054 58.000 0.167 0.000 0.899 27 F CB 1.268 40.431 39.000 0.273 0.000 1.332 27 F HN 0.143 nan 8.300 nan 0.000 0.461 28 E N 1.385 121.796 120.200 0.352 0.000 2.314 28 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 28 E C -1.587 175.185 176.600 0.287 0.000 0.884 28 E CA -0.729 55.797 56.400 0.209 0.000 0.753 28 E CB 3.440 33.269 29.700 0.216 0.000 1.213 28 E HN 0.637 nan 8.360 nan 0.000 0.432 29 I N 1.549 122.215 120.570 0.160 0.000 2.686 29 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 29 I C -0.577 175.632 176.117 0.155 0.000 1.114 29 I CA -0.488 60.942 61.300 0.217 0.000 1.038 29 I CB 2.280 40.456 38.000 0.293 0.000 1.238 29 I HN 0.345 nan 8.210 nan 0.000 0.420 30 E N 2.782 123.114 120.200 0.220 0.000 2.343 30 E HA 0.757 5.107 4.350 -0.000 0.000 0.270 30 E C -0.799 175.931 176.600 0.218 0.000 0.895 30 E CA -0.906 55.631 56.400 0.229 0.000 0.767 30 E CB 2.956 32.790 29.700 0.224 0.000 1.248 30 E HN 0.753 nan 8.360 nan 0.000 0.440 31 G N 1.101 110.032 108.800 0.218 0.000 2.704 31 G HA2 0.537 4.496 3.960 -0.000 0.000 0.293 31 G HA3 0.537 4.496 3.960 -0.000 0.000 0.293 31 G C -1.594 173.373 174.900 0.111 0.000 1.421 31 G CA -0.747 44.468 45.100 0.192 0.000 0.870 31 G HN 0.461 nan 8.290 nan 0.000 0.492 32 E N -0.683 119.509 120.200 -0.012 0.000 2.292 32 E HA 0.776 5.126 4.350 -0.000 0.000 0.272 32 E C -0.069 176.281 176.600 -0.417 0.000 0.881 32 E CA -0.769 55.515 56.400 -0.193 0.000 0.754 32 E CB 1.903 31.538 29.700 -0.108 0.000 1.201 32 E HN 1.009 nan 8.360 nan 0.000 0.425 33 G N 1.076 109.288 108.800 -0.980 0.000 2.727 33 G HA2 0.713 4.673 3.960 -0.000 0.000 0.289 33 G HA3 0.713 4.673 3.960 -0.000 0.000 0.289 33 G C -1.461 172.927 174.900 -0.853 0.000 1.418 33 G CA -0.763 43.675 45.100 -1.103 0.000 0.818 33 G HN 0.809 nan 8.290 nan 0.000 0.486 34 E N -1.561 118.381 120.200 -0.430 0.000 2.407 34 E HA 0.701 5.051 4.350 -0.000 0.000 0.279 34 E C -0.522 176.014 176.600 -0.106 0.000 1.012 34 E CA -0.934 55.315 56.400 -0.251 0.000 0.800 34 E CB 1.892 31.517 29.700 -0.125 0.000 1.276 34 E HN 1.498 nan 8.360 nan 0.000 0.452 35 G N 0.461 109.235 108.800 -0.043 0.000 2.430 35 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 35 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 35 G C -1.597 173.537 174.900 0.389 0.000 1.330 35 G CA -1.091 44.122 45.100 0.188 0.000 0.813 35 G HN 0.361 nan 8.290 nan 0.000 0.487 36 R N 1.042 121.795 120.500 0.421 0.000 2.335 36 R HA 0.316 4.656 4.340 -0.000 0.000 0.302 36 R C -2.067 174.387 176.300 0.257 0.000 1.147 36 R CA -1.568 54.733 56.100 0.334 0.000 1.111 36 R CB 2.328 32.812 30.300 0.307 0.000 1.122 36 R HN 0.192 nan 8.270 nan 0.000 0.557 37 P HA -0.216 nan 4.420 nan 0.000 0.216 37 P C 0.332 177.444 177.300 -0.314 0.000 1.154 37 P CA 1.565 64.449 63.100 -0.359 0.000 0.865 37 P CB 0.109 31.378 31.700 -0.718 0.000 0.789 38 Y N -0.986 119.353 120.300 0.065 0.000 2.519 38 Y HA 0.012 4.562 4.550 -0.000 0.000 0.287 38 Y C 1.938 177.887 175.900 0.082 0.000 1.128 38 Y CA 0.658 58.799 58.100 0.067 0.000 1.282 38 Y CB -0.647 37.847 38.460 0.056 0.000 1.027 38 Y HN 0.081 nan 8.280 nan 0.000 0.551 39 E N -0.664 119.664 120.200 0.212 0.000 2.474 39 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 39 E C 1.449 178.128 176.600 0.131 0.000 1.039 39 E CA 0.365 56.867 56.400 0.169 0.000 0.881 39 E CB 0.283 30.092 29.700 0.182 0.000 0.970 39 E HN 0.446 nan 8.360 nan 0.000 0.486 40 G N 2.620 111.493 108.800 0.122 0.000 2.225 40 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 40 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 40 G C 0.324 175.271 174.900 0.078 0.000 1.024 40 G CA 0.884 46.038 45.100 0.091 0.000 0.784 40 G HN 0.336 nan 8.290 nan 0.000 0.507 41 T N -2.614 112.019 114.554 0.133 0.000 2.885 41 T HA 0.795 5.144 4.350 -0.000 0.000 0.285 41 T C -0.560 174.158 174.700 0.030 0.000 1.019 41 T CA 0.139 62.273 62.100 0.057 0.000 1.010 41 T CB 2.555 71.540 68.868 0.195 0.000 1.022 41 T HN 1.361 nan 8.240 nan 0.000 0.466 42 Q N 0.080 119.794 119.800 -0.143 0.000 2.633 42 Q HA 0.667 5.007 4.340 -0.000 0.000 0.289 42 Q C -1.555 174.431 176.000 -0.023 0.000 0.940 42 Q CA -1.199 54.518 55.803 -0.143 0.000 0.785 42 Q CB 1.603 30.069 28.738 -0.455 0.000 1.467 42 Q HN 0.878 nan 8.270 nan 0.000 0.401 43 T N -1.948 112.652 114.554 0.077 0.000 2.883 43 T HA 0.957 5.307 4.350 -0.000 0.000 0.296 43 T C -0.988 173.760 174.700 0.080 0.000 1.117 43 T CA -0.268 61.920 62.100 0.147 0.000 1.006 43 T CB 1.907 70.887 68.868 0.186 0.000 1.191 43 T HN 1.204 nan 8.240 nan 0.000 0.508 44 A N 0.991 123.874 122.820 0.107 0.000 2.604 44 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 44 A C -1.386 176.240 177.584 0.071 0.000 1.067 44 A CA -1.073 50.994 52.037 0.051 0.000 0.683 44 A CB 1.660 20.808 19.000 0.246 0.000 1.281 44 A HN 0.703 nan 8.150 nan 0.000 0.407 45 R N 0.789 121.304 120.500 0.024 0.000 2.343 45 R HA 0.708 5.048 4.340 -0.000 0.000 0.320 45 R C -0.968 175.378 176.300 0.078 0.000 0.956 45 R CA -0.433 55.686 56.100 0.032 0.000 0.836 45 R CB 1.047 31.347 30.300 -0.000 0.000 1.151 45 R HN 0.505 nan 8.270 nan 0.000 0.450 46 L N 2.922 124.205 121.223 0.100 0.000 2.342 46 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 46 L C -0.233 176.704 176.870 0.110 0.000 1.008 46 L CA -0.666 54.285 54.840 0.186 0.000 0.818 46 L CB 1.652 43.936 42.059 0.376 0.000 1.296 46 L HN 0.626 nan 8.230 nan 0.000 0.427 47 K N 0.724 121.226 120.400 0.169 0.000 2.525 47 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 47 K C -1.651 175.066 176.600 0.194 0.000 0.934 47 K CA -0.705 55.657 56.287 0.125 0.000 0.802 47 K CB 2.113 34.660 32.500 0.078 0.000 1.295 47 K HN 0.154 nan 8.250 nan 0.000 0.433 48 V N 3.575 123.602 119.914 0.189 0.000 2.415 48 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 48 V C 1.382 177.584 176.094 0.180 0.000 1.042 48 V CA 0.381 62.815 62.300 0.223 0.000 1.000 48 V CB 0.512 32.452 31.823 0.194 0.000 1.015 48 V HN 1.046 nan 8.190 nan 0.000 0.478 49 T N 1.534 116.207 114.554 0.197 0.000 3.100 49 T HA 0.164 4.514 4.350 -0.000 0.000 0.253 49 T C 0.366 175.159 174.700 0.156 0.000 1.118 49 T CA 0.085 62.283 62.100 0.164 0.000 1.058 49 T CB -0.055 68.920 68.868 0.177 0.000 0.953 49 T HN 0.688 nan 8.240 nan 0.000 0.515 50 K N -1.187 119.325 120.400 0.186 0.000 2.610 50 K HA 0.500 4.820 4.320 -0.000 0.000 0.267 50 K C 0.389 177.125 176.600 0.226 0.000 0.943 50 K CA -0.139 56.250 56.287 0.168 0.000 0.862 50 K CB 0.908 33.495 32.500 0.144 0.000 1.376 50 K HN 0.304 nan 8.250 nan 0.000 0.412 51 G N 0.891 109.810 108.800 0.199 0.000 2.217 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.246 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.246 51 G C 0.488 175.591 174.900 0.339 0.000 0.990 51 G CA -0.048 45.215 45.100 0.272 0.000 0.627 51 G HN 1.127 nan 8.290 nan 0.000 0.522 52 G N 0.846 109.779 108.800 0.221 0.000 2.539 52 G HA2 0.621 4.581 3.960 -0.000 0.000 0.258 52 G HA3 0.621 4.581 3.960 -0.000 0.000 0.258 52 G C -1.206 173.764 174.900 0.116 0.000 1.202 52 G CA -0.086 45.100 45.100 0.145 0.000 0.851 52 G HN 0.386 nan 8.290 nan 0.000 0.556 53 P HA 0.293 nan 4.420 nan 0.000 0.277 53 P C -0.182 177.055 177.300 -0.105 0.000 1.240 53 P CA -0.501 62.596 63.100 -0.005 0.000 0.798 53 P CB 1.298 32.985 31.700 -0.020 0.000 0.979 54 L N 3.556 124.612 121.223 -0.279 0.000 2.426 54 L HA 0.187 4.527 4.340 -0.000 0.000 0.271 54 L C -1.388 175.083 176.870 -0.665 0.000 1.169 54 L CA -1.446 52.987 54.840 -0.677 0.000 0.836 54 L CB 0.487 41.861 42.059 -1.140 0.000 1.112 54 L HN 0.305 nan 8.230 nan 0.000 0.465 55 P HA 0.152 nan 4.420 nan 0.000 0.259 55 P C -0.889 176.264 177.300 -0.244 0.000 1.530 55 P CA 0.119 63.008 63.100 -0.351 0.000 1.022 55 P CB -0.100 31.473 31.700 -0.211 0.000 1.514 56 F N -2.443 117.304 119.950 -0.337 0.000 2.664 56 F HA 0.815 5.342 4.527 -0.000 0.000 0.317 56 F C -0.560 175.020 175.800 -0.368 0.000 1.108 56 F CA -2.311 55.476 58.000 -0.354 0.000 0.957 56 F CB 0.379 39.137 39.000 -0.403 0.000 1.365 56 F HN -0.228 nan 8.300 nan 0.000 0.475 57 A N 2.303 124.990 122.820 -0.221 0.000 2.522 57 A HA 0.029 4.349 4.320 -0.000 0.000 0.256 57 A C 0.735 178.196 177.584 -0.204 0.000 1.086 57 A CA -0.207 51.658 52.037 -0.287 0.000 0.763 57 A CB -0.394 18.455 19.000 -0.252 0.000 1.024 57 A HN 1.063 nan 8.150 nan 0.000 0.502 58 W N 3.028 124.034 121.300 -0.489 0.000 2.364 58 W HA -0.167 4.493 4.660 -0.000 0.000 0.281 58 W C 0.276 176.775 176.519 -0.033 0.000 1.219 58 W CA 1.931 59.105 57.345 -0.286 0.000 1.220 58 W CB -0.109 29.184 29.460 -0.279 0.000 1.127 58 W HN 0.828 nan 8.180 nan 0.000 0.556 59 D N 1.285 121.725 120.400 0.067 0.000 2.228 59 D HA -0.229 4.411 4.640 -0.000 0.000 0.203 59 D C 2.017 178.484 176.300 0.279 0.000 0.988 59 D CA 2.192 56.282 54.000 0.150 0.000 0.864 59 D CB -0.526 40.200 40.800 -0.123 0.000 0.928 59 D HN 0.517 nan 8.370 nan 0.000 0.469 60 I N -2.469 118.175 120.570 0.125 0.000 2.928 60 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 60 I C 1.879 178.082 176.117 0.144 0.000 1.234 60 I CA 0.609 62.065 61.300 0.259 0.000 1.483 60 I CB -0.203 37.835 38.000 0.062 0.000 1.097 60 I HN -0.116 nan 8.210 nan 0.000 0.455 61 L N 1.169 122.315 121.223 -0.128 0.000 2.249 61 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 61 L C 2.937 179.669 176.870 -0.229 0.000 1.090 61 L CA 0.923 55.609 54.840 -0.258 0.000 0.802 61 L CB -0.654 41.039 42.059 -0.611 0.000 0.947 61 L HN 0.411 nan 8.230 nan 0.000 0.453 62 S N 1.341 116.905 115.700 -0.227 0.000 2.378 62 S HA -0.155 4.314 4.470 -0.000 0.000 0.229 62 S C -0.444 174.210 174.600 0.090 0.000 1.052 62 S CA 1.532 59.774 58.200 0.070 0.000 1.084 62 S CB -2.117 61.307 63.200 0.374 0.000 0.950 62 S HN 0.234 nan 8.310 nan 0.000 0.440 63 P HA 0.026 nan 4.420 nan 0.000 0.230 63 P C 0.983 178.265 177.300 -0.030 0.000 1.158 63 P CA 0.845 63.883 63.100 -0.104 0.000 0.769 63 P CB -0.159 31.365 31.700 -0.293 0.000 0.807 64 Q N -1.171 118.686 119.800 0.096 0.000 2.392 64 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 64 Q C 0.918 177.060 176.000 0.237 0.000 0.917 64 Q CA 0.306 56.278 55.803 0.281 0.000 0.939 64 Q CB -0.278 28.612 28.738 0.253 0.000 1.063 64 Q HN 0.331 nan 8.270 nan 0.000 0.516 70 K N 0.745 121.128 120.400 -0.029 0.000 2.555 70 K HA 0.188 4.508 4.320 -0.000 0.000 0.193 70 K C 1.728 178.272 176.600 -0.094 0.000 1.032 70 K CA 0.773 57.005 56.287 -0.092 0.000 1.004 70 K CB -0.116 32.218 32.500 -0.277 0.000 0.804 70 K HN 0.558 nan 8.250 nan 0.000 0.496 71 A N 0.286 123.047 122.820 -0.098 0.000 2.119 71 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 71 A C 0.388 177.709 177.584 -0.438 0.000 1.152 71 A CA 0.496 52.315 52.037 -0.363 0.000 0.708 71 A CB -0.281 18.100 19.000 -1.031 0.000 0.805 71 A HN 0.209 nan 8.150 nan 0.000 0.460 72 Y N 0.099 120.278 120.300 -0.202 0.000 2.812 72 Y HA 0.484 5.034 4.550 -0.000 0.000 0.354 72 Y C -0.399 175.443 175.900 -0.096 0.000 1.276 72 Y CA -0.508 57.514 58.100 -0.130 0.000 1.639 72 Y CB 0.156 38.565 38.460 -0.085 0.000 1.741 72 Y HN -0.072 nan 8.280 nan 0.000 0.479 73 V N 1.669 121.605 119.914 0.036 0.000 2.569 73 V HA 0.223 4.343 4.120 -0.000 0.000 0.301 73 V C -0.203 175.947 176.094 0.095 0.000 1.044 73 V CA -1.695 60.631 62.300 0.043 0.000 0.874 73 V CB 2.025 33.890 31.823 0.071 0.000 1.002 73 V HN 0.341 nan 8.190 nan 0.000 0.424 74 K N 3.261 123.671 120.400 0.017 0.000 2.416 74 K HA 0.298 4.618 4.320 -0.000 0.000 0.283 74 K C -0.833 175.712 176.600 -0.092 0.000 1.037 74 K CA 0.088 56.398 56.287 0.039 0.000 0.995 74 K CB 0.190 32.705 32.500 0.025 0.000 0.938 74 K HN 0.751 nan 8.250 nan 0.000 0.475 75 H N 3.482 122.539 119.070 -0.022 0.000 2.572 75 H HA 0.354 4.910 4.556 -0.000 0.000 0.359 75 H C -2.082 173.205 175.328 -0.069 0.000 1.134 75 H CA -1.645 54.351 56.048 -0.087 0.000 1.187 75 H CB 1.329 31.015 29.762 -0.126 0.000 1.597 75 H HN 0.579 nan 8.280 nan 0.000 0.524 76 P HA 0.122 nan 4.420 nan 0.000 0.274 76 P C 0.206 177.505 177.300 -0.001 0.000 1.246 76 P CA -0.387 62.697 63.100 -0.028 0.000 0.795 76 P CB 1.024 32.668 31.700 -0.092 0.000 1.006 77 A N 1.363 124.190 122.820 0.012 0.000 2.067 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 77 A C 1.385 178.973 177.584 0.006 0.000 1.158 77 A CA 1.621 53.666 52.037 0.014 0.000 0.661 77 A CB -1.002 18.007 19.000 0.015 0.000 0.801 77 A HN 0.667 nan 8.150 nan 0.000 0.452 78 D N -0.718 119.690 120.400 0.014 0.000 2.328 78 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 78 D C 0.175 176.483 176.300 0.013 0.000 1.066 78 D CA 0.042 54.065 54.000 0.039 0.000 0.861 78 D CB -0.262 40.599 40.800 0.102 0.000 0.912 78 D HN 0.428 nan 8.370 nan 0.000 0.521 79 I N 1.171 121.694 120.570 -0.079 0.000 2.411 79 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 79 I C -2.445 173.582 176.117 -0.151 0.000 1.012 79 I CA -2.429 58.762 61.300 -0.182 0.000 1.119 79 I CB 2.052 39.789 38.000 -0.438 0.000 1.261 79 I HN -0.401 nan 8.210 nan 0.000 0.448 80 P HA -0.065 nan 4.420 nan 0.000 0.262 80 P C -0.417 176.766 177.300 -0.195 0.000 1.182 80 P CA 0.100 63.144 63.100 -0.094 0.000 0.761 80 P CB 0.487 32.170 31.700 -0.028 0.000 0.795 81 D N 2.690 122.937 120.400 -0.254 0.000 2.896 81 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 81 D C 1.111 177.251 176.300 -0.266 0.000 1.193 81 D CA -0.525 53.167 54.000 -0.513 0.000 0.983 81 D CB -0.653 39.851 40.800 -0.493 0.000 1.074 81 D HN 0.305 nan 8.370 nan 0.000 0.496 82 Y N 1.726 121.847 120.300 -0.298 0.000 2.062 82 Y HA -0.364 4.186 4.550 -0.000 0.000 0.273 82 Y C 1.684 177.427 175.900 -0.262 0.000 1.206 82 Y CA 2.025 59.994 58.100 -0.219 0.000 1.125 82 Y CB -0.140 38.216 38.460 -0.173 0.000 0.951 82 Y HN 0.301 nan 8.280 nan 0.000 0.501 83 L N -0.314 120.723 121.223 -0.310 0.000 2.083 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 83 L C 2.462 179.223 176.870 -0.182 0.000 1.083 83 L CA 1.703 56.215 54.840 -0.545 0.000 0.752 83 L CB -0.637 40.911 42.059 -0.851 0.000 0.899 83 L HN 0.173 nan 8.230 nan 0.000 0.433 84 K N 0.391 120.727 120.400 -0.107 0.000 2.062 84 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 84 K C 2.149 178.829 176.600 0.133 0.000 1.051 84 K CA 0.982 57.323 56.287 0.091 0.000 0.941 84 K CB -0.164 32.303 32.500 -0.055 0.000 0.719 84 K HN 0.225 nan 8.250 nan 0.000 0.440 85 L N 1.383 122.583 121.223 -0.039 0.000 2.127 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 85 L C 2.493 179.306 176.870 -0.096 0.000 1.089 85 L CA 1.349 56.157 54.840 -0.053 0.000 0.757 85 L CB -0.590 41.408 42.059 -0.101 0.000 0.899 85 L HN 0.269 nan 8.230 nan 0.000 0.434 86 S N -0.748 114.816 115.700 -0.228 0.000 2.447 86 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 86 S C 0.685 175.111 174.600 -0.289 0.000 1.006 86 S CA 0.112 58.115 58.200 -0.328 0.000 0.957 86 S CB -0.626 62.300 63.200 -0.457 0.000 0.773 86 S HN 0.135 nan 8.310 nan 0.000 0.507 87 F N 2.866 122.855 119.950 0.065 0.000 2.410 87 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 87 F C -0.875 174.964 175.800 0.065 0.000 1.134 87 F CA -2.096 55.972 58.000 0.114 0.000 1.227 87 F CB 0.498 39.624 39.000 0.210 0.000 1.194 87 F HN -0.033 nan 8.300 nan 0.000 0.571 88 P HA -0.024 nan 4.420 nan 0.000 0.235 88 P C 0.629 178.063 177.300 0.223 0.000 1.177 88 P CA 0.875 64.175 63.100 0.334 0.000 0.785 88 P CB 0.255 32.068 31.700 0.189 0.000 0.885 89 E N 0.648 120.879 120.200 0.051 0.000 2.049 89 E HA 0.074 4.424 4.350 -0.000 0.000 0.198 89 E C 1.466 177.995 176.600 -0.118 0.000 1.007 89 E CA 1.720 58.110 56.400 -0.017 0.000 0.809 89 E CB -0.820 28.852 29.700 -0.047 0.000 0.749 89 E HN 0.364 nan 8.360 nan 0.000 0.450 90 G N -0.807 107.740 108.800 -0.422 0.000 2.447 90 G HA2 0.075 4.034 3.960 -0.000 0.000 0.220 90 G HA3 0.075 4.034 3.960 -0.000 0.000 0.220 90 G C -0.752 173.965 174.900 -0.304 0.000 1.261 90 G CA -0.563 44.087 45.100 -0.751 0.000 1.000 90 G HN 0.451 nan 8.290 nan 0.000 0.515 91 F N -1.849 117.909 119.950 -0.320 0.000 2.779 91 F HA 0.889 5.416 4.527 -0.000 0.000 0.316 91 F C -0.781 175.018 175.800 -0.002 0.000 1.164 91 F CA -1.353 56.562 58.000 -0.142 0.000 0.924 91 F CB 1.137 40.058 39.000 -0.132 0.000 1.348 91 F HN 0.672 nan 8.300 nan 0.000 0.467 92 K N 1.279 121.792 120.400 0.189 0.000 2.385 92 K HA 0.524 4.844 4.320 -0.000 0.000 0.248 92 K C -1.807 174.992 176.600 0.331 0.000 0.955 92 K CA -0.752 55.564 56.287 0.047 0.000 0.816 92 K CB 2.921 35.402 32.500 -0.032 0.000 1.250 92 K HN 0.851 nan 8.250 nan 0.000 0.434 93 W N 0.769 122.107 121.300 0.064 0.000 3.033 93 W HA 0.639 5.299 4.660 -0.000 0.000 0.336 93 W C -1.346 175.105 176.519 -0.113 0.000 1.173 93 W CA -0.624 56.709 57.345 -0.021 0.000 1.185 93 W CB 1.310 30.776 29.460 0.010 0.000 1.425 93 W HN 0.673 nan 8.180 nan 0.000 0.536 94 E N 2.216 122.489 120.200 0.122 0.000 2.292 94 E HA 0.525 4.874 4.350 -0.000 0.000 0.272 94 E C -1.418 175.233 176.600 0.085 0.000 0.881 94 E CA -0.713 55.688 56.400 0.002 0.000 0.754 94 E CB 3.226 32.898 29.700 -0.046 0.000 1.201 94 E HN 0.566 nan 8.360 nan 0.000 0.425 95 R N 2.721 123.284 120.500 0.106 0.000 2.774 95 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 95 R C -2.126 174.197 176.300 0.038 0.000 1.000 95 R CA -0.720 55.429 56.100 0.082 0.000 0.906 95 R CB 2.165 32.597 30.300 0.220 0.000 1.227 95 R HN 0.313 nan 8.270 nan 0.000 0.468 96 V N 4.311 124.223 119.914 -0.004 0.000 2.709 96 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 96 V C -1.187 174.881 176.094 -0.044 0.000 1.062 96 V CA -0.736 61.560 62.300 -0.008 0.000 0.901 96 V CB 2.060 33.870 31.823 -0.021 0.000 1.003 96 V HN 0.837 nan 8.190 nan 0.000 0.425 97 M N 6.578 126.159 119.600 -0.031 0.000 2.125 97 M HA 0.537 5.017 4.480 -0.000 0.000 0.321 97 M C -0.658 175.550 176.300 -0.153 0.000 0.983 97 M CA -0.320 54.884 55.300 -0.160 0.000 0.934 97 M CB 1.574 34.082 32.600 -0.154 0.000 1.542 97 M HN 0.535 nan 8.290 nan 0.000 0.424 98 N N 3.560 122.126 118.700 -0.224 0.000 2.527 98 N HA 0.363 5.103 4.740 -0.000 0.000 0.236 98 N C -1.287 174.106 175.510 -0.196 0.000 0.999 98 N CA -0.086 52.886 53.050 -0.131 0.000 0.935 98 N CB 0.871 39.301 38.487 -0.095 0.000 1.132 98 N HN 0.428 nan 8.380 nan 0.000 0.511 99 F N 1.120 121.022 119.950 -0.079 0.000 2.410 99 F HA 0.040 4.567 4.527 -0.000 0.000 0.334 99 F C 2.212 177.962 175.800 -0.084 0.000 1.134 99 F CA -0.409 57.518 58.000 -0.123 0.000 1.227 99 F CB 0.915 39.886 39.000 -0.049 0.000 1.194 99 F HN 0.482 nan 8.300 nan 0.000 0.571 100 E N 0.303 120.551 120.200 0.081 0.000 2.209 100 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 100 E C 0.488 177.192 176.600 0.172 0.000 0.993 100 E CA 1.634 58.102 56.400 0.113 0.000 0.819 100 E CB -0.428 29.346 29.700 0.124 0.000 0.745 100 E HN 0.696 nan 8.360 nan 0.000 0.477 101 D N -0.505 120.063 120.400 0.280 0.000 2.395 101 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 101 D C 1.159 177.521 176.300 0.103 0.000 1.146 101 D CA 0.237 54.357 54.000 0.200 0.000 0.830 101 D CB 0.373 41.320 40.800 0.245 0.000 0.958 101 D HN 0.365 nan 8.370 nan 0.000 0.501 102 G N -0.670 108.170 108.800 0.067 0.000 2.176 102 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.253 102 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.253 102 G C 0.702 175.526 174.900 -0.126 0.000 0.979 102 G CA -0.082 45.010 45.100 -0.014 0.000 0.641 102 G HN 0.799 nan 8.290 nan 0.000 0.530 103 G N -0.853 107.821 108.800 -0.210 0.000 2.491 103 G HA2 0.583 4.542 3.960 -0.000 0.000 0.242 103 G HA3 0.583 4.542 3.960 -0.000 0.000 0.242 103 G C -0.328 174.267 174.900 -0.509 0.000 1.266 103 G CA 0.561 45.127 45.100 -0.890 0.000 0.844 103 G HN 1.146 nan 8.290 nan 0.000 0.571 104 V N 1.303 120.861 119.914 -0.593 0.000 2.808 104 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 104 V C -0.564 175.577 176.094 0.079 0.000 1.099 104 V CA -0.658 61.588 62.300 -0.090 0.000 0.920 104 V CB 2.148 33.927 31.823 -0.073 0.000 1.014 104 V HN 0.610 nan 8.190 nan 0.000 0.425 105 V N 3.093 123.141 119.914 0.223 0.000 2.577 105 V HA 0.714 4.834 4.120 -0.000 0.000 0.303 105 V C -0.022 176.153 176.094 0.135 0.000 1.042 105 V CA -0.381 62.064 62.300 0.242 0.000 0.872 105 V CB 2.459 34.519 31.823 0.395 0.000 0.998 105 V HN 1.057 nan 8.190 nan 0.000 0.423 106 T N 1.899 116.504 114.554 0.085 0.000 2.885 106 T HA 0.887 5.237 4.350 -0.000 0.000 0.285 106 T C -0.842 173.876 174.700 0.030 0.000 1.019 106 T CA -0.754 61.372 62.100 0.043 0.000 1.010 106 T CB 1.962 70.834 68.868 0.007 0.000 1.022 106 T HN 0.359 nan 8.240 nan 0.000 0.466 107 V N 1.250 121.169 119.914 0.008 0.000 2.925 107 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 107 V C -0.118 175.850 176.094 -0.209 0.000 1.104 107 V CA -0.775 61.482 62.300 -0.071 0.000 0.954 107 V CB 2.239 34.075 31.823 0.022 0.000 1.022 107 V HN 1.172 nan 8.190 nan 0.000 0.427 108 T N 3.428 117.791 114.554 -0.318 0.000 2.886 108 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 108 T C -1.297 173.060 174.700 -0.572 0.000 1.012 108 T CA -0.333 61.541 62.100 -0.376 0.000 0.982 108 T CB 1.500 70.238 68.868 -0.217 0.000 1.018 108 T HN 0.726 nan 8.240 nan 0.000 0.451 109 Q N 3.019 122.362 119.800 -0.761 0.000 2.377 109 Q HA 0.372 4.712 4.340 -0.000 0.000 0.279 109 Q C -2.098 173.566 176.000 -0.559 0.000 1.049 109 Q CA -0.566 54.737 55.803 -0.833 0.000 0.825 109 Q CB 2.576 30.314 28.738 -1.666 0.000 1.401 109 Q HN 0.829 nan 8.270 nan 0.000 0.404 110 D N 0.155 120.348 120.400 -0.346 0.000 2.498 110 D HA 0.551 5.191 4.640 -0.000 0.000 0.247 110 D C -1.481 174.724 176.300 -0.159 0.000 1.070 110 D CA -0.086 53.777 54.000 -0.229 0.000 0.842 110 D CB 1.569 42.297 40.800 -0.120 0.000 1.361 110 D HN 0.301 nan 8.370 nan 0.000 0.484 111 S N 1.327 116.871 115.700 -0.261 0.000 2.532 111 S HA 0.748 5.218 4.470 -0.000 0.000 0.299 111 S C -1.095 173.545 174.600 0.068 0.000 1.105 111 S CA -0.778 57.381 58.200 -0.068 0.000 1.018 111 S CB 1.453 64.336 63.200 -0.527 0.000 1.021 111 S HN 0.538 nan 8.310 nan 0.000 0.483 112 S N 1.901 117.812 115.700 0.352 0.000 2.671 112 S HA 0.819 5.289 4.470 -0.000 0.000 0.277 112 S C -1.716 173.222 174.600 0.564 0.000 1.165 112 S CA -0.908 57.528 58.200 0.394 0.000 0.822 112 S CB 1.310 64.616 63.200 0.177 0.000 1.150 112 S HN 0.535 nan 8.310 nan 0.000 0.479 113 L N 1.234 122.736 121.223 0.465 0.000 2.372 113 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 113 L C -1.297 175.634 176.870 0.102 0.000 0.988 113 L CA -0.348 54.633 54.840 0.235 0.000 0.833 113 L CB 0.866 43.048 42.059 0.206 0.000 1.236 113 L HN 0.920 nan 8.230 nan 0.000 0.410 114 Q N 3.745 123.563 119.800 0.029 0.000 2.347 114 Q HA 0.503 4.843 4.340 -0.000 0.000 0.271 114 Q C -0.903 175.083 176.000 -0.024 0.000 1.064 114 Q CA -0.737 55.075 55.803 0.015 0.000 0.800 114 Q CB 2.099 30.855 28.738 0.030 0.000 1.304 114 Q HN 0.662 nan 8.270 nan 0.000 0.438 115 D N 1.168 121.556 120.400 -0.020 0.000 2.772 115 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 115 D C 0.696 176.963 176.300 -0.055 0.000 1.143 115 D CA 1.694 55.677 54.000 -0.027 0.000 0.700 115 D CB -1.317 39.473 40.800 -0.017 0.000 1.076 115 D HN 1.122 nan 8.370 nan 0.000 0.430 116 G N -0.509 108.240 108.800 -0.086 0.000 2.155 116 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 116 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 116 G C 0.006 174.766 174.900 -0.232 0.000 0.983 116 G CA 0.769 45.786 45.100 -0.139 0.000 0.676 116 G HN 0.526 nan 8.290 nan 0.000 0.528 117 E N -1.061 118.999 120.200 -0.233 0.000 2.293 117 E HA 0.549 4.898 4.350 -0.000 0.000 0.270 117 E C -0.481 175.949 176.600 -0.283 0.000 0.879 117 E CA -1.012 55.220 56.400 -0.281 0.000 0.756 117 E CB 1.352 30.979 29.700 -0.122 0.000 1.208 117 E HN 0.126 nan 8.360 nan 0.000 0.428 118 F N 1.945 121.829 119.950 -0.110 0.000 2.459 118 F HA 0.258 4.784 4.527 -0.000 0.000 0.346 118 F C 0.687 176.357 175.800 -0.216 0.000 1.128 118 F CA -0.234 57.657 58.000 -0.181 0.000 1.268 118 F CB 0.601 39.419 39.000 -0.305 0.000 1.161 118 F HN 0.129 nan 8.300 nan 0.000 0.583 119 I N 3.456 124.072 120.570 0.076 0.000 2.418 119 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 119 I C -1.197 175.014 176.117 0.157 0.000 1.008 119 I CA -0.811 60.515 61.300 0.044 0.000 1.104 119 I CB 1.498 39.555 38.000 0.094 0.000 1.264 119 I HN 0.410 nan 8.210 nan 0.000 0.438 120 Y N 3.279 123.684 120.300 0.174 0.000 2.393 120 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 120 Y C 0.211 176.169 175.900 0.097 0.000 0.988 120 Y CA -1.450 56.711 58.100 0.102 0.000 1.078 120 Y CB 1.905 40.432 38.460 0.112 0.000 1.203 120 Y HN 0.263 nan 8.280 nan 0.000 0.453 121 K N 2.365 122.884 120.400 0.198 0.000 2.545 121 K HA 0.745 5.064 4.320 -0.000 0.000 0.252 121 K C -1.228 175.366 176.600 -0.009 0.000 0.948 121 K CA -0.717 55.646 56.287 0.126 0.000 0.827 121 K CB 1.693 34.245 32.500 0.085 0.000 1.128 121 K HN 0.484 nan 8.250 nan 0.000 0.429 122 V N 2.511 122.415 119.914 -0.016 0.000 2.680 122 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 122 V C -0.508 175.515 176.094 -0.118 0.000 1.052 122 V CA -1.184 61.033 62.300 -0.138 0.000 0.908 122 V CB 2.007 33.775 31.823 -0.091 0.000 1.001 122 V HN 0.711 nan 8.190 nan 0.000 0.431 123 K N 2.633 122.933 120.400 -0.167 0.000 2.463 123 K HA 0.771 5.090 4.320 -0.000 0.000 0.255 123 K C -1.430 175.097 176.600 -0.122 0.000 0.942 123 K CA -0.512 55.695 56.287 -0.133 0.000 0.814 123 K CB 2.397 34.825 32.500 -0.119 0.000 1.122 123 K HN 0.473 nan 8.250 nan 0.000 0.425 124 V N 3.138 122.997 119.914 -0.091 0.000 2.628 124 V HA 0.569 4.688 4.120 -0.000 0.000 0.306 124 V C -0.456 175.625 176.094 -0.022 0.000 1.045 124 V CA -0.973 61.317 62.300 -0.016 0.000 0.905 124 V CB 1.769 33.653 31.823 0.101 0.000 0.997 124 V HN 0.636 nan 8.190 nan 0.000 0.436 125 R N 2.522 123.033 120.500 0.019 0.000 2.518 125 R HA 0.580 4.920 4.340 -0.000 0.000 0.296 125 R C -0.214 176.128 176.300 0.069 0.000 1.080 125 R CA -0.353 55.760 56.100 0.020 0.000 0.922 125 R CB 1.896 32.193 30.300 -0.005 0.000 1.184 125 R HN 0.943 nan 8.270 nan 0.000 0.445 126 G N 0.108 108.960 108.800 0.087 0.000 2.448 126 G HA2 0.645 4.605 3.960 -0.000 0.000 0.324 126 G HA3 0.645 4.605 3.960 -0.000 0.000 0.324 126 G C -0.843 174.148 174.900 0.152 0.000 1.203 126 G CA -0.241 44.972 45.100 0.189 0.000 0.954 126 G HN 0.326 nan 8.290 nan 0.000 0.480 127 T N -0.750 113.870 114.554 0.111 0.000 2.769 127 T HA 0.402 4.752 4.350 -0.000 0.000 0.306 127 T C 0.276 174.906 174.700 -0.116 0.000 1.400 127 T CA 0.093 62.220 62.100 0.045 0.000 1.007 127 T CB 1.382 70.256 68.868 0.010 0.000 1.392 127 T HN 1.012 nan 8.240 nan 0.000 0.500 128 N N -0.087 118.578 118.700 -0.059 0.000 2.800 128 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 128 N C -0.919 174.492 175.510 -0.165 0.000 1.078 128 N CA 0.847 53.831 53.050 -0.109 0.000 0.804 128 N CB -1.899 36.507 38.487 -0.134 0.000 1.135 128 N HN 0.499 nan 8.380 nan 0.000 0.565 129 F N 1.176 121.117 119.950 -0.016 0.000 2.471 129 F HA 0.296 4.822 4.527 -0.000 0.000 0.365 129 F C -1.323 174.459 175.800 -0.030 0.000 1.095 129 F CA -1.576 56.404 58.000 -0.034 0.000 1.174 129 F CB 0.567 39.513 39.000 -0.090 0.000 1.105 129 F HN -0.043 nan 8.300 nan 0.000 0.535 130 P HA -0.076 nan 4.420 nan 0.000 0.263 130 P C 0.539 177.871 177.300 0.054 0.000 1.175 130 P CA 0.324 63.463 63.100 0.065 0.000 0.761 130 P CB 0.614 32.339 31.700 0.042 0.000 0.794 131 S N 1.532 117.252 115.700 0.034 0.000 2.419 131 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 131 S C 1.113 175.709 174.600 -0.007 0.000 1.019 131 S CA 1.520 59.731 58.200 0.019 0.000 0.982 131 S CB -0.684 62.526 63.200 0.016 0.000 0.789 131 S HN 0.597 nan 8.310 nan 0.000 0.490 132 D N 1.374 121.765 120.400 -0.015 0.000 2.360 132 D HA 0.191 4.831 4.640 -0.000 0.000 0.210 132 D C 1.054 177.316 176.300 -0.064 0.000 1.047 132 D CA 0.226 54.205 54.000 -0.036 0.000 0.854 132 D CB -0.685 40.098 40.800 -0.028 0.000 0.936 132 D HN 0.431 nan 8.370 nan 0.000 0.514 133 G N 2.339 111.101 108.800 -0.064 0.000 2.699 133 G HA2 0.154 4.113 3.960 -0.000 0.000 0.246 133 G HA3 0.154 4.113 3.960 -0.000 0.000 0.246 133 G C -1.201 173.579 174.900 -0.200 0.000 1.219 133 G CA -0.700 44.324 45.100 -0.127 0.000 0.866 133 G HN -0.065 nan 8.290 nan 0.000 0.572 134 P HA -0.123 nan 4.420 nan 0.000 0.215 134 P C 2.037 179.131 177.300 -0.344 0.000 1.153 134 P CA 0.963 63.842 63.100 -0.368 0.000 0.853 134 P CB 0.015 31.363 31.700 -0.587 0.000 0.788 135 V N 0.460 120.136 119.914 -0.396 0.000 2.223 135 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 135 V C 2.726 178.658 176.094 -0.270 0.000 1.045 135 V CA 2.141 64.209 62.300 -0.387 0.000 1.000 135 V CB -1.308 30.134 31.823 -0.636 0.000 0.635 135 V HN 0.013 nan 8.190 nan 0.000 0.445 136 M N -0.502 118.978 119.600 -0.200 0.000 2.296 136 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 136 M C 1.883 178.115 176.300 -0.114 0.000 1.064 136 M CA 1.295 56.529 55.300 -0.110 0.000 1.109 136 M CB -1.129 31.445 32.600 -0.043 0.000 1.396 136 M HN 0.351 nan 8.290 nan 0.000 0.430 137 Q N 0.689 120.407 119.800 -0.137 0.000 2.360 137 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 137 Q C -0.030 175.881 176.000 -0.148 0.000 0.915 137 Q CA 0.049 55.778 55.803 -0.124 0.000 0.943 137 Q CB 0.066 28.736 28.738 -0.114 0.000 1.064 137 Q HN 0.473 nan 8.270 nan 0.000 0.511 138 K N 1.112 121.398 120.400 -0.189 0.000 3.257 138 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 138 K C -0.066 176.422 176.600 -0.187 0.000 0.984 138 K CA 0.412 56.566 56.287 -0.220 0.000 0.739 138 K CB -0.650 31.709 32.500 -0.234 0.000 1.351 138 K HN 0.103 nan 8.250 nan 0.000 0.463 139 K N -0.348 119.939 120.400 -0.188 0.000 2.478 139 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 139 K C 0.703 177.208 176.600 -0.158 0.000 1.033 139 K CA 0.175 56.369 56.287 -0.155 0.000 1.091 139 K CB 0.809 33.224 32.500 -0.141 0.000 0.844 139 K HN 0.467 nan 8.250 nan 0.000 0.507 140 T N -1.491 112.952 114.554 -0.185 0.000 2.847 140 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 140 T C 0.573 175.199 174.700 -0.124 0.000 0.984 140 T CA -0.588 61.409 62.100 -0.172 0.000 0.988 140 T CB 1.322 70.055 68.868 -0.225 0.000 1.040 140 T HN -0.001 nan 8.240 nan 0.000 0.528 141 M N 1.741 121.280 119.600 -0.103 0.000 3.093 141 M HA 0.375 4.854 4.480 -0.000 0.000 0.336 141 M C 0.402 176.690 176.300 -0.021 0.000 1.637 141 M CA -0.216 55.060 55.300 -0.039 0.000 0.543 141 M CB 0.753 33.349 32.600 -0.007 0.000 1.571 141 M HN 1.362 nan 8.290 nan 0.000 0.431 142 G N 0.721 109.490 108.800 -0.053 0.000 2.787 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.685 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.685 142 G C -1.382 173.493 174.900 -0.042 0.000 1.437 142 G CA -0.906 44.202 45.100 0.014 0.000 0.872 142 G HN 0.596 nan 8.290 nan 0.000 0.566 143 W N 0.715 122.094 121.300 0.132 0.000 2.449 143 W HA 0.590 5.250 4.660 -0.000 0.000 0.331 143 W C 0.884 177.459 176.519 0.094 0.000 1.119 143 W CA -0.708 56.706 57.345 0.116 0.000 1.240 143 W CB 0.933 30.455 29.460 0.102 0.000 1.251 143 W HN 0.562 nan 8.180 nan 0.000 0.576 144 E N 1.297 121.703 120.200 0.343 0.000 2.374 144 E HA 0.370 4.720 4.350 -0.000 0.000 0.260 144 E C 0.142 176.857 176.600 0.193 0.000 1.101 144 E CA -0.335 56.193 56.400 0.213 0.000 0.907 144 E CB 0.858 30.655 29.700 0.163 0.000 1.014 144 E HN 0.513 nan 8.360 nan 0.000 0.427 145 A N 1.805 124.701 122.820 0.126 0.000 2.520 145 A HA 0.154 4.474 4.320 -0.000 0.000 0.235 145 A C 0.132 177.746 177.584 0.050 0.000 1.065 145 A CA 0.250 52.335 52.037 0.080 0.000 0.764 145 A CB 0.299 19.335 19.000 0.060 0.000 1.002 145 A HN 0.446 nan 8.150 nan 0.000 0.502 146 S N -0.525 115.176 115.700 0.002 0.000 2.677 146 S HA 0.720 5.190 4.470 -0.000 0.000 0.304 146 S C -0.284 174.286 174.600 -0.051 0.000 1.108 146 S CA -0.386 57.794 58.200 -0.035 0.000 0.944 146 S CB 1.723 64.865 63.200 -0.097 0.000 1.127 146 S HN 1.003 nan 8.310 nan 0.000 0.511 147 S N 1.230 116.893 115.700 -0.062 0.000 2.721 147 S HA 0.285 4.754 4.470 -0.000 0.000 0.264 147 S C -1.120 173.426 174.600 -0.090 0.000 1.161 147 S CA -0.576 57.582 58.200 -0.070 0.000 1.113 147 S CB 0.501 63.673 63.200 -0.047 0.000 1.079 147 S HN 0.672 nan 8.310 nan 0.000 0.479 148 E N 2.910 123.036 120.200 -0.123 0.000 2.289 148 E HA 0.213 4.563 4.350 -0.000 0.000 0.278 148 E C 0.071 176.581 176.600 -0.150 0.000 1.032 148 E CA -0.510 55.807 56.400 -0.137 0.000 0.854 148 E CB 0.641 30.239 29.700 -0.170 0.000 1.046 148 E HN 0.598 nan 8.360 nan 0.000 0.409 149 R N 5.977 126.423 120.500 -0.090 0.000 2.202 149 R HA 0.192 4.532 4.340 -0.000 0.000 0.334 149 R C -0.618 175.670 176.300 -0.021 0.000 1.036 149 R CA -0.504 55.562 56.100 -0.057 0.000 0.878 149 R CB 0.429 30.728 30.300 -0.002 0.000 1.067 149 R HN 0.468 nan 8.270 nan 0.000 0.457 150 M N 5.924 125.403 119.600 -0.202 0.000 2.300 150 M HA 0.329 4.809 4.480 -0.000 0.000 0.348 150 M C -0.984 175.299 176.300 -0.029 0.000 1.151 150 M CA -0.815 54.296 55.300 -0.314 0.000 1.046 150 M CB 1.026 33.083 32.600 -0.906 0.000 1.647 150 M HN 0.649 nan 8.290 nan 0.000 0.451 151 Y N 0.373 120.590 120.300 -0.139 0.000 2.558 151 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 151 Y C -3.233 172.628 175.900 -0.065 0.000 1.125 151 Y CA -2.289 55.772 58.100 -0.066 0.000 1.039 151 Y CB 0.931 39.358 38.460 -0.054 0.000 1.331 151 Y HN 0.437 nan 8.280 nan 0.000 0.456 152 P HA 0.356 nan 4.420 nan 0.000 0.282 152 P C -1.256 176.058 177.300 0.023 0.000 1.249 152 P CA -0.063 62.993 63.100 -0.074 0.000 0.806 152 P CB 2.252 33.923 31.700 -0.049 0.000 0.984 153 E N 1.147 121.323 120.200 -0.039 0.000 2.422 153 E HA 0.160 4.509 4.350 -0.000 0.000 0.289 153 E C -1.035 175.559 176.600 -0.011 0.000 0.985 153 E CA -0.439 55.977 56.400 0.027 0.000 0.812 153 E CB 0.746 30.510 29.700 0.107 0.000 1.226 153 E HN 0.311 nan 8.360 nan 0.000 0.419 154 D N 2.890 123.294 120.400 0.006 0.000 2.837 154 D HA -0.202 4.437 4.640 -0.000 0.000 0.230 154 D C 0.646 176.944 176.300 -0.003 0.000 1.152 154 D CA 1.821 55.822 54.000 0.002 0.000 0.736 154 D CB -1.414 39.388 40.800 0.003 0.000 1.084 154 D HN 1.051 nan 8.370 nan 0.000 0.429 155 G N -1.440 107.354 108.800 -0.010 0.000 2.153 155 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.252 155 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.252 155 G C 0.322 175.215 174.900 -0.012 0.000 0.994 155 G CA 0.862 45.960 45.100 -0.003 0.000 0.698 155 G HN 1.301 nan 8.290 nan 0.000 0.521 156 A N -1.337 121.444 122.820 -0.065 0.000 2.532 156 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 156 A C -0.787 176.659 177.584 -0.231 0.000 1.143 156 A CA -0.522 51.459 52.037 -0.093 0.000 0.728 156 A CB 1.662 20.648 19.000 -0.024 0.000 1.317 156 A HN 1.491 nan 8.150 nan 0.000 0.414 157 L N 0.702 121.763 121.223 -0.270 0.000 2.272 157 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 157 L C -0.230 176.551 176.870 -0.149 0.000 1.032 157 L CA 0.061 54.717 54.840 -0.308 0.000 0.810 157 L CB 0.501 42.328 42.059 -0.386 0.000 1.205 157 L HN 0.665 nan 8.230 nan 0.000 0.422 158 K N 3.261 123.424 120.400 -0.395 0.000 2.238 158 K HA 0.881 5.201 4.320 -0.000 0.000 0.239 158 K C -0.576 175.748 176.600 -0.461 0.000 0.987 158 K CA -0.917 55.085 56.287 -0.475 0.000 0.857 158 K CB 2.016 34.072 32.500 -0.740 0.000 1.154 158 K HN 0.822 nan 8.250 nan 0.000 0.439 159 G N 1.080 109.753 108.800 -0.212 0.000 2.731 159 G HA2 0.471 4.431 3.960 -0.000 0.000 0.298 159 G HA3 0.471 4.431 3.960 -0.000 0.000 0.298 159 G C -1.654 173.231 174.900 -0.026 0.000 1.424 159 G CA -0.607 44.449 45.100 -0.074 0.000 1.029 159 G HN 0.641 nan 8.290 nan 0.000 0.518 160 E N 0.569 120.790 120.200 0.035 0.000 2.331 160 E HA 0.771 5.121 4.350 -0.000 0.000 0.275 160 E C -0.455 176.127 176.600 -0.030 0.000 0.895 160 E CA -1.080 55.328 56.400 0.013 0.000 0.753 160 E CB 2.409 32.154 29.700 0.074 0.000 1.216 160 E HN 0.807 nan 8.360 nan 0.000 0.434 161 M N 0.140 119.698 119.600 -0.069 0.000 2.694 161 M HA 0.494 4.974 4.480 -0.000 0.000 0.276 161 M C -1.809 174.433 176.300 -0.095 0.000 1.167 161 M CA -1.100 54.151 55.300 -0.082 0.000 0.849 161 M CB 2.272 34.809 32.600 -0.106 0.000 1.705 161 M HN 0.363 nan 8.290 nan 0.000 0.504 162 K N 2.498 122.851 120.400 -0.078 0.000 2.240 162 K HA 0.652 4.972 4.320 -0.000 0.000 0.271 162 K C -1.511 175.059 176.600 -0.051 0.000 1.018 162 K CA -0.310 55.934 56.287 -0.073 0.000 0.874 162 K CB 1.271 33.739 32.500 -0.054 0.000 1.098 162 K HN 0.857 nan 8.250 nan 0.000 0.458 163 M N 3.870 123.444 119.600 -0.044 0.000 2.300 163 M HA 0.389 4.869 4.480 -0.000 0.000 0.348 163 M C 0.035 176.523 176.300 0.314 0.000 1.151 163 M CA -0.563 54.772 55.300 0.058 0.000 1.046 163 M CB 1.638 34.103 32.600 -0.224 0.000 1.647 163 M HN 0.196 nan 8.290 nan 0.000 0.451 164 R N 3.057 123.794 120.500 0.394 0.000 2.246 164 R HA 0.535 4.875 4.340 -0.000 0.000 0.332 164 R C -1.146 175.371 176.300 0.362 0.000 0.974 164 R CA -0.575 55.722 56.100 0.330 0.000 0.837 164 R CB 1.338 31.749 30.300 0.185 0.000 1.145 164 R HN 0.697 nan 8.270 nan 0.000 0.467 165 L N 3.969 125.271 121.223 0.132 0.000 2.292 165 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 165 L C 0.472 177.339 176.870 -0.005 0.000 1.065 165 L CA -0.484 54.217 54.840 -0.232 0.000 0.806 165 L CB 0.882 42.705 42.059 -0.394 0.000 1.175 165 L HN 0.377 nan 8.230 nan 0.000 0.431 166 R N 4.029 124.505 120.500 -0.040 0.000 2.438 166 R HA 0.393 4.733 4.340 -0.000 0.000 0.287 166 R C -0.829 175.461 176.300 -0.017 0.000 1.077 166 R CA -0.459 55.654 56.100 0.022 0.000 1.034 166 R CB 0.738 31.058 30.300 0.034 0.000 0.993 166 R HN 0.493 nan 8.270 nan 0.000 0.459 167 L N 2.961 124.186 121.223 0.002 0.000 2.357 167 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 167 L C 1.628 178.476 176.870 -0.036 0.000 1.080 167 L CA -0.386 54.431 54.840 -0.039 0.000 0.803 167 L CB 1.148 43.179 42.059 -0.048 0.000 1.174 167 L HN 0.546 nan 8.230 nan 0.000 0.443 168 K N 1.591 121.957 120.400 -0.056 0.000 1.991 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 168 K C 1.480 178.063 176.600 -0.028 0.000 1.049 168 K CA 2.138 58.401 56.287 -0.041 0.000 0.932 168 K CB -0.235 32.232 32.500 -0.055 0.000 0.717 168 K HN 0.923 nan 8.250 nan 0.000 0.441 169 D N 0.574 120.952 120.400 -0.037 0.000 2.378 169 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 169 D C 0.633 176.923 176.300 -0.017 0.000 1.012 169 D CA 0.707 54.691 54.000 -0.027 0.000 0.905 169 D CB -0.305 nan 40.800 nan 0.000 0.895 169 D HN 0.425 nan 8.370 nan 0.000 0.532 170 G N -1.998 106.795 108.800 -0.012 0.000 3.055 170 G HA2 0.513 4.473 3.960 -0.000 0.000 0.686 170 G HA3 0.513 4.473 3.960 -0.000 0.000 0.686 170 G C 0.371 175.272 174.900 0.002 0.000 1.087 170 G CA -0.088 45.015 45.100 0.005 0.000 0.779 170 G HN 1.952 nan 8.290 nan 0.000 0.599 171 G N 2.255 111.072 108.800 0.029 0.000 2.343 171 G HA2 0.617 4.576 3.960 -0.000 0.000 0.465 171 G HA3 0.617 4.576 3.960 -0.000 0.000 0.465 171 G C -0.565 174.379 174.900 0.073 0.000 1.282 171 G CA 0.290 45.409 45.100 0.032 0.000 0.996 171 G HN 2.840 nan 8.290 nan 0.000 0.521 172 H N -1.565 117.547 119.070 0.070 0.000 2.731 172 H HA 0.767 5.323 4.556 -0.000 0.000 0.368 172 H C -1.918 173.520 175.328 0.184 0.000 1.168 172 H CA -1.064 55.045 56.048 0.102 0.000 1.181 172 H CB 2.471 32.288 29.762 0.093 0.000 1.743 172 H HN 1.058 nan 8.280 nan 0.000 0.547 173 Y N 2.062 122.449 120.300 0.146 0.000 2.322 173 Y HA 0.268 4.818 4.550 -0.000 0.000 0.324 173 Y C -1.471 174.608 175.900 0.298 0.000 1.027 173 Y CA -1.134 57.051 58.100 0.142 0.000 1.179 173 Y CB 1.009 39.502 38.460 0.055 0.000 1.136 173 Y HN 0.662 nan 8.280 nan 0.000 0.449 174 D N 3.962 124.454 120.400 0.153 0.000 2.348 174 D HA 0.739 5.379 4.640 -0.000 0.000 0.249 174 D C -0.856 175.331 176.300 -0.188 0.000 1.110 174 D CA 0.030 54.052 54.000 0.036 0.000 0.967 174 D CB 1.786 42.642 40.800 0.093 0.000 1.139 174 D HN 0.667 nan 8.370 nan 0.000 0.466 175 A N 0.954 123.660 122.820 -0.190 0.000 2.517 175 A HA 0.410 4.729 4.320 -0.000 0.000 0.297 175 A C -0.972 176.449 177.584 -0.271 0.000 1.050 175 A CA -0.761 51.011 52.037 -0.442 0.000 0.694 175 A CB 1.491 19.838 19.000 -1.088 0.000 1.277 175 A HN 0.280 nan 8.150 nan 0.000 0.400 176 E N 1.281 121.334 120.200 -0.244 0.000 2.146 176 E HA 0.484 4.834 4.350 -0.000 0.000 0.282 176 E C -0.878 175.608 176.600 -0.190 0.000 0.989 176 E CA -0.214 56.087 56.400 -0.164 0.000 0.799 176 E CB 1.768 31.401 29.700 -0.113 0.000 1.088 176 E HN 0.386 nan 8.360 nan 0.000 0.397 177 V N 4.177 123.990 119.914 -0.168 0.000 2.495 177 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 177 V C -0.078 175.948 176.094 -0.114 0.000 1.031 177 V CA -0.811 61.391 62.300 -0.164 0.000 0.871 177 V CB 1.763 33.459 31.823 -0.212 0.000 0.988 177 V HN 0.446 nan 8.190 nan 0.000 0.432 178 K N 2.856 123.196 120.400 -0.099 0.000 2.471 178 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 178 K C -1.154 175.377 176.600 -0.115 0.000 0.938 178 K CA -0.608 55.630 56.287 -0.082 0.000 0.796 178 K CB 2.452 34.921 32.500 -0.052 0.000 1.161 178 K HN 0.671 nan 8.250 nan 0.000 0.425 179 T N 1.089 115.536 114.554 -0.178 0.000 2.893 179 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 179 T C -0.612 173.824 174.700 -0.439 0.000 1.027 179 T CA -0.604 61.294 62.100 -0.336 0.000 0.988 179 T CB 1.910 70.443 68.868 -0.559 0.000 1.043 179 T HN 0.379 nan 8.240 nan 0.000 0.461 180 T N 2.651 116.954 114.554 -0.418 0.000 2.807 180 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 180 T C -1.313 173.193 174.700 -0.323 0.000 0.993 180 T CA -0.536 61.386 62.100 -0.295 0.000 0.970 180 T CB 0.443 69.237 68.868 -0.123 0.000 0.950 180 T HN 0.455 nan 8.240 nan 0.000 0.441 181 Y N 2.428 122.759 120.300 0.052 0.000 2.328 181 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 181 Y C 0.019 176.048 175.900 0.215 0.000 0.958 181 Y CA -1.127 57.072 58.100 0.164 0.000 1.167 181 Y CB 1.466 39.937 38.460 0.019 0.000 1.151 181 Y HN 0.491 nan 8.280 nan 0.000 0.470 182 M N 3.632 123.469 119.600 0.393 0.000 2.085 182 M HA 0.766 5.246 4.480 -0.000 0.000 0.309 182 M C -0.814 175.655 176.300 0.281 0.000 0.947 182 M CA -0.506 54.987 55.300 0.322 0.000 0.918 182 M CB 0.898 33.606 32.600 0.179 0.000 1.504 182 M HN 0.678 nan 8.290 nan 0.000 0.420 183 A N 4.365 127.289 122.820 0.174 0.000 2.407 183 A HA 0.304 4.624 4.320 -0.000 0.000 0.248 183 A C 0.574 178.144 177.584 -0.024 0.000 1.082 183 A CA -0.221 51.755 52.037 -0.100 0.000 0.785 183 A CB 0.300 18.920 19.000 -0.633 0.000 1.020 183 A HN 0.994 nan 8.150 nan 0.000 0.489 184 K N 0.220 120.590 120.400 -0.050 0.000 2.442 184 K HA -0.077 4.243 4.320 -0.000 0.000 0.198 184 K C 0.572 177.149 176.600 -0.037 0.000 1.042 184 K CA 1.433 57.698 56.287 -0.036 0.000 0.958 184 K CB -0.111 32.358 32.500 -0.052 0.000 0.766 184 K HN 0.731 nan 8.250 nan 0.000 0.474 185 K N 0.127 120.488 120.400 -0.064 0.000 2.502 185 K HA 0.264 4.584 4.320 -0.000 0.000 0.257 185 K C -2.949 173.625 176.600 -0.043 0.000 0.938 185 K CA -1.830 54.431 56.287 -0.043 0.000 0.819 185 K CB 1.994 34.466 32.500 -0.048 0.000 1.333 185 K HN -0.322 nan 8.250 nan 0.000 0.434 186 P HA 0.022 nan 4.420 nan 0.000 0.235 186 P C 0.442 177.771 177.300 0.047 0.000 1.765 186 P CA -0.306 62.825 63.100 0.052 0.000 1.034 186 P CB -0.235 31.498 31.700 0.055 0.000 1.984 187 V N -0.524 119.381 119.914 -0.016 0.000 3.319 187 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 187 V C 0.796 176.977 176.094 0.145 0.000 1.094 187 V CA -0.956 61.332 62.300 -0.019 0.000 1.106 187 V CB -0.116 31.610 31.823 -0.160 0.000 1.099 187 V HN 0.267 nan 8.190 nan 0.000 0.476 188 Q N 0.879 120.752 119.800 0.121 0.000 2.239 188 Q HA 0.198 4.538 4.340 -0.000 0.000 0.286 188 Q C -0.652 175.494 176.000 0.244 0.000 1.102 188 Q CA 0.030 55.921 55.803 0.146 0.000 0.936 188 Q CB 0.122 28.902 28.738 0.070 0.000 1.127 188 Q HN 0.703 nan 8.270 nan 0.000 0.380 189 L N 7.849 129.147 121.223 0.126 0.000 2.397 189 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 189 L C -1.670 175.177 176.870 -0.038 0.000 1.148 189 L CA -1.568 53.218 54.840 -0.090 0.000 0.825 189 L CB 0.504 42.455 42.059 -0.181 0.000 1.117 189 L HN 0.686 nan 8.230 nan 0.000 0.456 190 P HA 0.246 nan 4.420 nan 0.000 0.293 190 P C -0.337 176.994 177.300 0.052 0.000 1.304 190 P CA -0.407 62.697 63.100 0.006 0.000 0.767 190 P CB 0.845 32.562 31.700 0.027 0.000 1.247 191 G N -1.300 107.559 108.800 0.099 0.000 2.531 191 G HA2 0.523 4.483 3.960 -0.000 0.000 0.281 191 G HA3 0.523 4.483 3.960 -0.000 0.000 0.281 191 G C -0.553 174.488 174.900 0.235 0.000 1.382 191 G CA -0.495 44.683 45.100 0.130 0.000 1.045 191 G HN 0.639 nan 8.290 nan 0.000 0.533 192 A N -1.037 121.905 122.820 0.203 0.000 2.445 192 A HA 0.646 4.966 4.320 -0.000 0.000 0.242 192 A C -0.426 177.349 177.584 0.318 0.000 1.075 192 A CA 0.381 52.550 52.037 0.219 0.000 0.777 192 A CB -0.298 18.784 19.000 0.137 0.000 1.013 192 A HN 1.685 nan 8.150 nan 0.000 0.493 193 Y N -0.973 119.363 120.300 0.059 0.000 2.852 193 Y HA 0.699 5.249 4.550 -0.000 0.000 0.350 193 Y C -1.303 174.592 175.900 -0.007 0.000 1.272 193 Y CA -1.482 56.632 58.100 0.024 0.000 1.086 193 Y CB 0.888 39.333 38.460 -0.025 0.000 1.408 193 Y HN 0.461 nan 8.280 nan 0.000 0.447 194 K N 0.833 121.221 120.400 -0.019 0.000 2.385 194 K HA 0.651 4.971 4.320 -0.000 0.000 0.248 194 K C -1.537 174.994 176.600 -0.115 0.000 0.955 194 K CA -0.914 55.286 56.287 -0.145 0.000 0.816 194 K CB 2.170 34.643 32.500 -0.045 0.000 1.250 194 K HN 0.830 nan 8.250 nan 0.000 0.434 195 T N 1.695 116.137 114.554 -0.186 0.000 2.864 195 T HA 0.259 4.609 4.350 -0.000 0.000 0.299 195 T C -0.984 173.646 174.700 -0.117 0.000 1.011 195 T CA -0.837 61.176 62.100 -0.145 0.000 0.975 195 T CB 0.897 69.646 68.868 -0.199 0.000 0.962 195 T HN 0.241 nan 8.240 nan 0.000 0.448 196 D N 3.205 123.555 120.400 -0.082 0.000 2.264 196 D HA 0.506 5.146 4.640 -0.000 0.000 0.250 196 D C -0.057 176.204 176.300 -0.066 0.000 1.113 196 D CA -0.153 53.810 54.000 -0.061 0.000 0.871 196 D CB 1.454 42.234 40.800 -0.033 0.000 1.167 196 D HN 0.407 nan 8.370 nan 0.000 0.447 197 I N 1.584 122.114 120.570 -0.066 0.000 2.647 197 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 197 I C -0.275 175.822 176.117 -0.033 0.000 1.078 197 I CA -0.919 60.338 61.300 -0.072 0.000 1.048 197 I CB 2.095 40.023 38.000 -0.119 0.000 1.239 197 I HN -0.099 nan 8.210 nan 0.000 0.421 198 K N 6.431 126.824 120.400 -0.012 0.000 2.578 198 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 198 K C -2.028 174.605 176.600 0.055 0.000 0.955 198 K CA -0.396 55.921 56.287 0.049 0.000 0.825 198 K CB 1.503 34.058 32.500 0.092 0.000 1.151 198 K HN 0.655 nan 8.250 nan 0.000 0.432 199 L N 3.769 125.048 121.223 0.094 0.000 2.322 199 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 199 L C -1.204 175.808 176.870 0.237 0.000 1.014 199 L CA -0.405 54.511 54.840 0.126 0.000 0.815 199 L CB 1.240 43.358 42.059 0.099 0.000 1.247 199 L HN 0.631 nan 8.230 nan 0.000 0.421 200 D N 5.525 126.086 120.400 0.267 0.000 2.481 200 D HA 0.382 5.022 4.640 -0.000 0.000 0.244 200 D C -0.490 175.975 176.300 0.274 0.000 1.057 200 D CA -0.332 53.834 54.000 0.276 0.000 0.848 200 D CB 2.887 43.848 40.800 0.269 0.000 1.388 200 D HN 0.236 nan 8.370 nan 0.000 0.475 201 I N 1.978 122.699 120.570 0.251 0.000 2.301 201 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 201 I C 1.795 178.010 176.117 0.162 0.000 1.046 201 I CA -0.078 61.356 61.300 0.223 0.000 1.282 201 I CB 0.394 38.533 38.000 0.232 0.000 1.409 201 I HN 0.415 nan 8.210 nan 0.000 0.484 202 T N 1.006 115.636 114.554 0.127 0.000 3.044 202 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 202 T C 0.669 175.371 174.700 0.004 0.000 1.081 202 T CA -0.034 62.108 62.100 0.070 0.000 1.040 202 T CB 0.340 69.248 68.868 0.068 0.000 0.962 202 T HN 0.493 nan 8.240 nan 0.000 0.506 203 S N 0.453 116.142 115.700 -0.019 0.000 2.586 203 S HA 0.539 5.008 4.470 -0.000 0.000 0.277 203 S C -2.005 172.490 174.600 -0.176 0.000 1.131 203 S CA -0.680 57.438 58.200 -0.138 0.000 0.848 203 S CB 1.115 64.241 63.200 -0.123 0.000 1.091 203 S HN 1.009 nan 8.310 nan 0.000 0.453 204 H N 0.402 119.283 119.070 -0.316 0.000 3.020 204 H HA 0.520 5.076 4.556 -0.000 0.000 0.303 204 H C -0.723 174.341 175.328 -0.440 0.000 1.332 204 H CA -0.828 54.929 56.048 -0.485 0.000 1.282 204 H CB -0.278 28.964 29.762 -0.866 0.000 1.928 204 H HN 0.619 nan 8.280 nan 0.000 0.519 205 N N 0.492 119.034 118.700 -0.264 0.000 2.328 205 N HA 0.044 4.784 4.740 -0.000 0.000 0.277 205 N C 1.031 176.508 175.510 -0.054 0.000 1.286 205 N CA 0.047 52.984 53.050 -0.187 0.000 0.949 205 N CB 0.352 38.764 38.487 -0.124 0.000 1.136 205 N HN 0.935 nan 8.380 nan 0.000 0.550 206 E N -0.747 119.432 120.200 -0.035 0.000 2.023 206 E HA -0.252 4.097 4.350 -0.000 0.000 0.196 206 E C 0.305 176.968 176.600 0.105 0.000 1.003 206 E CA 1.791 58.215 56.400 0.040 0.000 0.809 206 E CB -0.251 29.459 29.700 0.016 0.000 0.755 206 E HN 0.778 nan 8.360 nan 0.000 0.449 207 D N -1.420 119.020 120.400 0.066 0.000 2.328 207 D HA -0.138 4.502 4.640 -0.000 0.000 0.226 207 D C -0.252 176.151 176.300 0.172 0.000 1.066 207 D CA -0.091 53.968 54.000 0.098 0.000 0.861 207 D CB -0.476 40.346 40.800 0.036 0.000 0.912 207 D HN 0.367 nan 8.370 nan 0.000 0.521 208 Y N -0.441 119.793 120.300 -0.110 0.000 4.409 208 Y HA -0.311 4.239 4.550 -0.000 0.000 0.228 208 Y C 1.731 177.522 175.900 -0.182 0.000 1.108 208 Y CA 0.955 58.923 58.100 -0.220 0.000 1.955 208 Y CB -2.731 35.568 38.460 -0.268 0.000 1.615 208 Y HN 0.330 nan 8.280 nan 0.000 0.665 209 T N -3.147 111.403 114.554 -0.005 0.000 3.067 209 T HA 0.217 4.567 4.350 -0.000 0.000 0.261 209 T C 0.617 175.296 174.700 -0.036 0.000 1.110 209 T CA 0.637 62.746 62.100 0.015 0.000 1.113 209 T CB 0.650 69.534 68.868 0.027 0.000 0.917 209 T HN 0.181 nan 8.240 nan 0.000 0.499 210 I N 1.848 122.345 120.570 -0.122 0.000 2.499 210 I HA 0.607 4.777 4.170 -0.000 0.000 0.288 210 I C -0.975 174.978 176.117 -0.274 0.000 1.048 210 I CA -1.113 60.098 61.300 -0.148 0.000 1.062 210 I CB 2.021 39.958 38.000 -0.106 0.000 1.238 210 I HN -0.014 nan 8.210 nan 0.000 0.426 211 V N 5.433 125.169 119.914 -0.296 0.000 3.120 211 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 211 V C -0.731 175.260 176.094 -0.171 0.000 1.238 211 V CA -0.825 61.245 62.300 -0.384 0.000 1.008 211 V CB 3.122 34.354 31.823 -0.986 0.000 1.064 211 V HN 0.673 nan 8.190 nan 0.000 0.434 212 E N 2.078 122.219 120.200 -0.098 0.000 2.272 212 E HA 0.656 5.006 4.350 -0.000 0.000 0.269 212 E C -1.509 175.149 176.600 0.097 0.000 0.877 212 E CA -0.799 55.611 56.400 0.018 0.000 0.755 212 E CB 2.728 32.431 29.700 0.006 0.000 1.192 212 E HN 0.756 nan 8.360 nan 0.000 0.422 213 Q N 1.746 121.651 119.800 0.175 0.000 2.423 213 Q HA 0.537 4.877 4.340 -0.000 0.000 0.278 213 Q C -1.450 174.703 176.000 0.255 0.000 1.097 213 Q CA -1.117 54.828 55.803 0.237 0.000 0.809 213 Q CB 2.386 31.304 28.738 0.300 0.000 1.391 213 Q HN 0.594 nan 8.270 nan 0.000 0.428 214 Y N 0.101 120.477 120.300 0.127 0.000 2.462 214 Y HA 0.552 5.102 4.550 -0.000 0.000 0.346 214 Y C -1.456 174.502 175.900 0.097 0.000 0.976 214 Y CA -0.664 57.495 58.100 0.099 0.000 1.044 214 Y CB 2.386 40.895 38.460 0.081 0.000 1.230 214 Y HN 0.885 nan 8.280 nan 0.000 0.455 215 E N 5.211 124.903 120.200 -0.846 0.000 2.308 215 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 215 E C -1.868 174.305 176.600 -0.712 0.000 0.890 215 E CA -1.038 55.010 56.400 -0.587 0.000 0.754 215 E CB 1.665 31.220 29.700 -0.243 0.000 1.207 215 E HN 0.782 nan 8.360 nan 0.000 0.426 216 R N 2.594 122.864 120.500 -0.383 0.000 2.562 216 R HA 0.822 5.162 4.340 -0.000 0.000 0.298 216 R C -1.868 174.377 176.300 -0.091 0.000 0.961 216 R CA -0.394 55.604 56.100 -0.170 0.000 0.881 216 R CB 1.885 32.196 30.300 0.019 0.000 1.159 216 R HN 0.443 nan 8.270 nan 0.000 0.450 217 A N 3.431 126.213 122.820 -0.064 0.000 2.459 217 A HA 0.484 4.804 4.320 -0.000 0.000 0.296 217 A C -1.559 175.987 177.584 -0.064 0.000 1.039 217 A CA -0.640 51.354 52.037 -0.071 0.000 0.698 217 A CB 1.703 20.647 19.000 -0.093 0.000 1.261 217 A HN 0.813 nan 8.150 nan 0.000 0.405 218 E N 1.948 122.097 120.200 -0.085 0.000 2.304 218 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 218 E C -0.186 176.323 176.600 -0.152 0.000 0.898 218 E CA -0.536 55.797 56.400 -0.112 0.000 0.764 218 E CB 1.776 31.442 29.700 -0.056 0.000 1.216 218 E HN 0.998 nan 8.360 nan 0.000 0.419 219 G N 3.043 111.675 108.800 -0.281 0.000 2.425 219 G HA2 0.675 4.634 3.960 -0.000 0.000 0.302 219 G HA3 0.675 4.634 3.960 -0.000 0.000 0.302 219 G C -0.680 174.119 174.900 -0.168 0.000 1.159 219 G CA -0.555 44.433 45.100 -0.187 0.000 0.865 219 G HN 0.657 nan 8.290 nan 0.000 0.515 220 R N -0.242 120.229 120.500 -0.050 0.000 2.747 220 R HA 0.395 4.735 4.340 -0.000 0.000 0.272 220 R C -1.101 175.149 176.300 -0.084 0.000 1.032 220 R CA -1.099 54.921 56.100 -0.133 0.000 0.896 220 R CB 0.869 31.143 30.300 -0.044 0.000 1.253 220 R HN 0.468 nan 8.270 nan 0.000 0.461 221 H N 0.315 119.418 119.070 0.054 0.000 2.707 221 H HA 0.128 4.684 4.556 -0.000 0.000 0.359 221 H C -0.018 175.348 175.328 0.062 0.000 1.113 221 H CA 0.005 56.096 56.048 0.071 0.000 1.422 221 H CB 1.223 31.006 29.762 0.035 0.000 1.443 221 H HN 0.490 nan 8.280 nan 0.000 0.591 222 S N 2.671 118.487 115.700 0.193 0.000 4.117 222 S HA 0.133 4.603 4.470 -0.000 0.000 0.191 222 S C 1.304 175.948 174.600 0.073 0.000 1.308 222 S CA 0.553 58.812 58.200 0.098 0.000 0.906 222 S CB -0.652 62.591 63.200 0.073 0.000 1.565 222 S HN 0.890 nan 8.310 nan 0.000 0.439 223 T N -0.593 114.005 114.554 0.073 0.000 3.087 223 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 223 T C 0.628 175.348 174.700 0.034 0.000 0.956 223 T CA 0.251 62.379 62.100 0.047 0.000 0.894 223 T CB 0.525 nan 68.868 nan 0.000 1.160 223 T HN 0.620 nan 8.240 nan 0.000 0.532 224 G N 0.000 108.820 108.800 0.034 0.000 5.446 224 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 224 G CA 0.000 45.114 45.100 0.023 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925