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 2uxd_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.372 176.300 0.119 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 5 D CB 0.000 40.707 40.800 -0.156 0.000 0.688 6 F N -0.069 119.888 119.950 0.013 0.000 2.009 6 F HA -0.255 4.272 4.527 0.000 0.000 0.205 6 F C 0.816 176.627 175.800 0.017 0.000 1.016 6 F CA 0.568 58.577 58.000 0.016 0.000 0.795 6 F CB -0.064 38.948 39.000 0.021 0.000 1.067 6 F HN 0.444 nan 8.300 nan 0.000 0.755 7 E N 4.214 124.526 120.200 0.186 0.000 2.313 7 E HA 0.268 4.618 4.350 0.000 0.000 0.272 7 E C -0.493 176.139 176.600 0.052 0.000 1.038 7 E CA -0.603 55.855 56.400 0.096 0.000 0.863 7 E CB 1.060 30.800 29.700 0.067 0.000 1.060 7 E HN 0.489 nan 8.360 nan 0.000 0.402 8 E N 2.985 123.212 120.200 0.044 0.000 2.171 8 E HA 0.323 4.673 4.350 0.000 0.000 0.271 8 E C -1.060 175.552 176.600 0.019 0.000 0.916 8 E CA -0.611 55.804 56.400 0.024 0.000 0.774 8 E CB 1.774 31.497 29.700 0.038 0.000 1.128 8 E HN 0.247 nan 8.360 nan 0.000 0.403 9 K N 2.930 123.336 120.400 0.010 0.000 2.471 9 K HA 0.353 4.673 4.320 0.000 0.000 0.252 9 K C -1.124 175.485 176.600 0.015 0.000 0.938 9 K CA -1.002 55.292 56.287 0.011 0.000 0.796 9 K CB 1.426 33.929 32.500 0.004 0.000 1.161 9 K HN 0.327 nan 8.250 nan 0.000 0.425 10 M N 3.344 122.956 119.600 0.020 0.000 2.108 10 M HA 0.254 4.734 4.480 0.000 0.000 0.354 10 M C 0.598 176.911 176.300 0.023 0.000 1.229 10 M CA -0.297 55.021 55.300 0.030 0.000 1.081 10 M CB -0.109 32.511 32.600 0.033 0.000 1.606 10 M HN 0.420 nan 8.290 nan 0.000 0.467 11 I N 3.099 123.683 120.570 0.023 0.000 2.193 11 I HA 0.101 4.271 4.170 0.000 0.000 0.240 11 I C 0.762 176.886 176.117 0.012 0.000 1.084 11 I CA 1.201 62.504 61.300 0.004 0.000 1.365 11 I CB -0.942 37.046 38.000 -0.020 0.000 1.064 11 I HN 0.731 nan 8.210 nan 0.000 0.410 12 L N -0.055 121.191 121.223 0.039 0.000 2.622 12 L HA 0.598 4.938 4.340 0.000 0.000 0.258 12 L C -1.129 175.803 176.870 0.104 0.000 0.996 12 L CA -1.283 53.589 54.840 0.054 0.000 0.858 12 L CB 1.442 43.519 42.059 0.031 0.000 1.449 12 L HN 0.121 nan 8.230 nan 0.000 0.411 13 I N 0.292 120.922 120.570 0.100 0.000 2.447 13 I HA 0.809 4.979 4.170 0.000 0.000 0.287 13 I C -0.256 175.944 176.117 0.137 0.000 1.023 13 I CA -0.538 60.845 61.300 0.137 0.000 1.083 13 I CB 1.883 39.958 38.000 0.125 0.000 1.245 13 I HN 0.838 nan 8.210 nan 0.000 0.434 14 R N 5.022 125.611 120.500 0.149 0.000 2.621 14 R HA 0.587 4.927 4.340 0.000 0.000 0.292 14 R C -1.370 174.909 176.300 -0.036 0.000 0.969 14 R CA -0.707 55.435 56.100 0.071 0.000 0.887 14 R CB 2.147 32.493 30.300 0.078 0.000 1.180 14 R HN 0.798 nan 8.270 nan 0.000 0.450 15 R N 2.479 122.866 120.500 -0.188 0.000 2.229 15 R HA 0.224 4.564 4.340 0.000 0.000 0.328 15 R C -1.145 174.976 176.300 -0.297 0.000 1.009 15 R CA -0.033 55.743 56.100 -0.540 0.000 0.864 15 R CB 1.034 30.918 30.300 -0.693 0.000 1.085 15 R HN 0.881 nan 8.270 nan 0.000 0.453 16 T N 1.298 115.710 114.554 -0.236 0.000 2.786 16 T HA 0.667 5.017 4.350 0.000 0.000 0.283 16 T C -0.018 174.727 174.700 0.075 0.000 0.992 16 T CA -0.748 61.321 62.100 -0.052 0.000 0.954 16 T CB 1.616 70.475 68.868 -0.016 0.000 0.934 16 T HN 0.561 nan 8.240 nan 0.000 0.440 17 A N 3.608 126.521 122.820 0.155 0.000 2.313 17 A HA 0.790 5.110 4.320 0.000 0.000 0.261 17 A C 0.447 178.053 177.584 0.037 0.000 1.090 17 A CA -0.843 51.314 52.037 0.201 0.000 0.807 17 A CB 0.577 19.697 19.000 0.200 0.000 1.055 17 A HN 1.070 nan 8.150 nan 0.000 0.492 18 R N 0.486 120.954 120.500 -0.054 0.000 2.836 18 R HA 0.640 4.980 4.340 0.000 0.000 0.269 18 R C -1.577 174.661 176.300 -0.103 0.000 1.010 18 R CA -0.800 55.264 56.100 -0.060 0.000 0.930 18 R CB 1.224 31.493 30.300 -0.052 0.000 1.218 18 R HN 0.653 nan 8.270 nan 0.000 0.473 19 M N 2.285 121.841 119.600 -0.072 0.000 2.393 19 M HA 0.412 4.892 4.480 0.000 0.000 0.316 19 M C -0.684 175.577 176.300 -0.066 0.000 1.087 19 M CA -0.640 54.614 55.300 -0.078 0.000 0.937 19 M CB 1.819 34.387 32.600 -0.053 0.000 1.668 19 M HN 0.603 nan 8.290 nan 0.000 0.438 20 Q N 0.681 120.436 119.800 -0.075 0.000 2.873 20 Q HA 0.792 5.132 4.340 0.000 0.000 0.297 20 Q C -0.785 175.186 176.000 -0.049 0.000 1.064 20 Q CA -0.706 55.063 55.803 -0.058 0.000 0.816 20 Q CB 1.997 30.696 28.738 -0.065 0.000 1.481 20 Q HN 0.823 nan 8.270 nan 0.000 0.488 21 A N -0.461 122.336 122.820 -0.038 0.000 2.407 21 A HA 0.487 4.807 4.320 0.000 0.000 0.248 21 A C 1.121 178.684 177.584 -0.036 0.000 1.082 21 A CA 0.946 52.965 52.037 -0.031 0.000 0.785 21 A CB -0.479 18.506 19.000 -0.023 0.000 1.020 21 A HN 0.896 nan 8.150 nan 0.000 0.489 22 G N 1.156 109.938 108.800 -0.031 0.000 3.327 22 G HA2 -0.082 3.878 3.960 0.000 0.000 0.227 22 G HA3 -0.082 3.878 3.960 0.000 0.000 0.227 22 G C 1.074 175.948 174.900 -0.043 0.000 1.287 22 G CA 1.211 46.292 45.100 -0.031 0.000 0.953 22 G HN 2.212 nan 8.290 nan 0.000 0.549 23 G N -0.700 108.064 108.800 -0.060 0.000 2.816 23 G HA2 0.747 4.707 3.960 0.000 0.000 0.288 23 G HA3 0.747 4.707 3.960 0.000 0.000 0.288 23 G C -0.489 174.331 174.900 -0.135 0.000 1.334 23 G CA -0.195 44.852 45.100 -0.089 0.000 0.978 23 G HN 1.071 nan 8.290 nan 0.000 0.493 24 R N 0.516 120.891 120.500 -0.208 0.000 2.295 24 R HA 0.628 4.968 4.340 0.000 0.000 0.324 24 R C -0.221 175.724 176.300 -0.592 0.000 0.968 24 R CA -0.886 55.019 56.100 -0.324 0.000 0.837 24 R CB 1.660 31.780 30.300 -0.300 0.000 1.133 24 R HN 0.232 nan 8.270 nan 0.000 0.450 25 R N 2.442 122.651 120.500 -0.485 0.000 2.517 25 R HA 0.516 4.856 4.340 0.000 0.000 0.250 25 R C -0.261 175.640 176.300 -0.666 0.000 1.213 25 R CA -0.413 55.400 56.100 -0.478 0.000 1.146 25 R CB 0.246 30.435 30.300 -0.185 0.000 1.279 25 R HN 0.599 nan 8.270 nan 0.000 0.597 26 F N -1.422 118.508 119.950 -0.032 0.000 2.715 26 F HA 0.572 5.099 4.527 0.000 0.000 0.318 26 F C 0.312 176.068 175.800 -0.073 0.000 1.141 26 F CA -1.025 56.923 58.000 -0.087 0.000 0.950 26 F CB 2.199 41.132 39.000 -0.111 0.000 1.374 26 F HN 0.089 nan 8.300 nan 0.000 0.477 27 R N 0.159 120.693 120.500 0.056 0.000 2.741 27 R HA 0.518 4.858 4.340 0.000 0.000 0.276 27 R C -2.281 173.847 176.300 -0.286 0.000 1.028 27 R CA -0.928 55.183 56.100 0.018 0.000 0.865 27 R CB 2.342 32.668 30.300 0.043 0.000 1.268 27 R HN 0.445 nan 8.270 nan 0.000 0.475 28 F N -0.566 119.379 119.950 -0.008 0.000 2.551 28 F HA 0.613 5.140 4.527 0.000 0.000 0.316 28 F C 0.608 176.353 175.800 -0.092 0.000 1.089 28 F CA -0.640 57.337 58.000 -0.038 0.000 0.915 28 F CB 2.497 41.474 39.000 -0.038 0.000 1.186 28 F HN 0.543 nan 8.300 nan 0.000 0.456 29 G N 0.777 109.623 108.800 0.076 0.000 2.415 29 G HA2 0.703 4.663 3.960 0.000 0.000 0.327 29 G HA3 0.703 4.663 3.960 0.000 0.000 0.327 29 G C -1.740 173.167 174.900 0.012 0.000 1.182 29 G CA -0.896 44.117 45.100 -0.144 0.000 0.924 29 G HN 0.870 nan 8.290 nan 0.000 0.470 30 A N 2.740 125.496 122.820 -0.106 0.000 2.353 30 A HA 0.648 4.968 4.320 0.000 0.000 0.299 30 A C -1.057 176.682 177.584 0.258 0.000 1.089 30 A CA -0.546 51.550 52.037 0.099 0.000 0.736 30 A CB 1.529 20.559 19.000 0.050 0.000 1.195 30 A HN 0.714 nan 8.150 nan 0.000 0.447 31 L N 4.440 125.888 121.223 0.374 0.000 2.276 31 L HA 0.684 5.024 4.340 0.000 0.000 0.286 31 L C -1.182 175.778 176.870 0.151 0.000 1.024 31 L CA -0.324 54.725 54.840 0.349 0.000 0.826 31 L CB 0.937 43.068 42.059 0.121 0.000 1.211 31 L HN 0.550 nan 8.230 nan 0.000 0.422 32 V N 5.947 125.939 119.914 0.131 0.000 2.823 32 V HA 0.602 4.722 4.120 0.000 0.000 0.312 32 V C -0.722 175.399 176.094 0.045 0.000 1.072 32 V CA -0.447 61.897 62.300 0.073 0.000 0.937 32 V CB 2.722 34.588 31.823 0.073 0.000 1.013 32 V HN 0.456 nan 8.190 nan 0.000 0.430 33 V N 6.077 125.999 119.914 0.013 0.000 2.459 33 V HA 0.637 4.757 4.120 0.000 0.000 0.295 33 V C -0.261 175.806 176.094 -0.046 0.000 1.029 33 V CA -0.565 61.725 62.300 -0.018 0.000 0.874 33 V CB 1.616 33.425 31.823 -0.025 0.000 0.985 33 V HN 0.695 nan 8.190 nan 0.000 0.438 34 V N 3.782 123.633 119.914 -0.105 0.000 2.656 34 V HA 1.045 5.165 4.120 0.000 0.000 0.307 34 V C 0.059 175.960 176.094 -0.321 0.000 1.051 34 V CA 0.532 62.723 62.300 -0.182 0.000 0.893 34 V CB 1.736 33.429 31.823 -0.217 0.000 0.999 34 V HN 1.138 nan 8.190 nan 0.000 0.426 35 G N 3.765 112.392 108.800 -0.289 0.000 2.608 35 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 35 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 35 G C -0.689 174.238 174.900 0.046 0.000 1.425 35 G CA 0.215 45.159 45.100 -0.259 0.000 0.787 35 G HN 0.792 nan 8.290 nan 0.000 0.484 36 D N -1.850 118.678 120.400 0.214 0.000 2.392 36 D HA 0.091 4.731 4.640 0.000 0.000 0.206 36 D C 1.271 177.656 176.300 0.141 0.000 1.046 36 D CA -0.166 54.021 54.000 0.311 0.000 0.865 36 D CB 0.213 41.238 40.800 0.375 0.000 0.969 36 D HN 0.584 nan 8.370 nan 0.000 0.509 37 R N -1.296 119.257 120.500 0.087 0.000 3.892 37 R HA -0.204 4.136 4.340 0.000 0.000 0.441 37 R C 0.280 176.608 176.300 0.047 0.000 1.052 37 R CA 1.248 57.379 56.100 0.051 0.000 1.190 37 R CB -2.326 28.002 30.300 0.046 0.000 1.808 37 R HN 0.290 nan 8.270 nan 0.000 0.538 38 Q N -0.235 119.605 119.800 0.065 0.000 2.189 38 Q HA 0.284 4.624 4.340 0.000 0.000 0.221 38 Q C 0.908 176.935 176.000 0.045 0.000 0.848 38 Q CA 0.495 56.328 55.803 0.050 0.000 1.007 38 Q CB 1.582 30.353 28.738 0.054 0.000 1.116 38 Q HN 0.502 nan 8.270 nan 0.000 0.481 39 G N 1.292 110.116 108.800 0.040 0.000 2.134 39 G HA2 -0.242 3.718 3.960 0.000 0.000 0.209 39 G HA3 -0.242 3.718 3.960 0.000 0.000 0.209 39 G C -0.202 174.717 174.900 0.032 0.000 0.993 39 G CA -0.554 44.561 45.100 0.025 0.000 0.669 39 G HN 0.213 nan 8.290 nan 0.000 0.519 40 R N -0.406 120.126 120.500 0.053 0.000 2.532 40 R HA 0.647 4.987 4.340 0.000 0.000 0.297 40 R C -0.240 176.043 176.300 -0.029 0.000 0.984 40 R CA -0.417 55.712 56.100 0.047 0.000 0.884 40 R CB 2.651 33.043 30.300 0.152 0.000 1.182 40 R HN 0.544 nan 8.270 nan 0.000 0.442 41 V N -0.983 118.886 119.914 -0.075 0.000 3.040 41 V HA 0.981 5.101 4.120 0.000 0.000 0.312 41 V C -0.124 175.882 176.094 -0.146 0.000 1.115 41 V CA -1.009 61.211 62.300 -0.133 0.000 0.998 41 V CB 2.195 33.968 31.823 -0.083 0.000 1.042 41 V HN 0.811 nan 8.190 nan 0.000 0.433 42 G N 1.097 109.791 108.800 -0.176 0.000 2.667 42 G HA2 0.691 4.651 3.960 0.000 0.000 0.298 42 G HA3 0.691 4.651 3.960 0.000 0.000 0.298 42 G C -1.919 172.933 174.900 -0.078 0.000 1.377 42 G CA -0.739 44.283 45.100 -0.131 0.000 0.964 42 G HN 0.866 nan 8.290 nan 0.000 0.493 43 L N 1.017 122.225 121.223 -0.025 0.000 2.381 43 L HA 0.879 5.219 4.340 0.000 0.000 0.268 43 L C -0.062 176.856 176.870 0.081 0.000 0.997 43 L CA -0.740 54.118 54.840 0.029 0.000 0.818 43 L CB 2.175 44.266 42.059 0.055 0.000 1.310 43 L HN 0.808 nan 8.230 nan 0.000 0.416 44 G N 2.587 111.462 108.800 0.125 0.000 2.731 44 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 44 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 44 G C -2.261 172.789 174.900 0.250 0.000 1.424 44 G CA -0.298 44.906 45.100 0.174 0.000 1.029 44 G HN 0.300 nan 8.290 nan 0.000 0.518 45 F N 2.320 122.262 119.950 -0.014 0.000 2.403 45 F HA 0.740 5.267 4.527 0.000 0.000 0.355 45 F C 0.302 176.002 175.800 -0.166 0.000 1.119 45 F CA -1.265 56.715 58.000 -0.033 0.000 1.007 45 F CB 1.832 40.862 39.000 0.050 0.000 1.194 45 F HN 0.625 nan 8.300 nan 0.000 0.443 46 G N 4.679 113.287 108.800 -0.321 0.000 2.513 46 G HA2 0.597 4.557 3.960 0.000 0.000 0.317 46 G HA3 0.597 4.557 3.960 0.000 0.000 0.317 46 G C -1.624 173.062 174.900 -0.356 0.000 1.277 46 G CA -0.868 44.065 45.100 -0.279 0.000 0.955 46 G HN 0.442 nan 8.290 nan 0.000 0.484 47 K N 0.378 120.621 120.400 -0.262 0.000 2.292 47 K HA 0.804 5.124 4.320 0.000 0.000 0.257 47 K C -0.190 176.396 176.600 -0.024 0.000 0.940 47 K CA -0.293 55.887 56.287 -0.178 0.000 0.811 47 K CB 2.351 34.740 32.500 -0.185 0.000 1.120 47 K HN 0.774 nan 8.250 nan 0.000 0.428 48 A N 2.900 125.740 122.820 0.034 0.000 2.609 48 A HA 0.612 4.932 4.320 0.000 0.000 0.291 48 A C -2.176 175.489 177.584 0.134 0.000 1.096 48 A CA -1.400 50.679 52.037 0.070 0.000 0.684 48 A CB 0.837 19.868 19.000 0.052 0.000 1.282 48 A HN 0.514 nan 8.150 nan 0.000 0.412 49 P HA -0.162 nan 4.420 nan 0.000 0.213 49 P C 0.217 177.675 177.300 0.264 0.000 1.176 49 P CA 1.407 64.617 63.100 0.183 0.000 0.919 49 P CB 0.112 31.880 31.700 0.115 0.000 0.791 50 E N -1.253 118.983 120.200 0.059 0.000 2.227 50 E HA 0.198 4.548 4.350 0.000 0.000 0.268 50 E C 1.551 177.925 176.600 -0.377 0.000 0.990 50 E CA -0.835 55.446 56.400 -0.198 0.000 0.856 50 E CB 1.728 31.336 29.700 -0.152 0.000 1.159 50 E HN -0.266 nan 8.360 nan 0.000 0.401 51 V N 2.361 121.785 119.914 -0.816 0.000 2.222 51 V HA -0.282 3.838 4.120 0.000 0.000 0.252 51 V C -1.083 174.875 176.094 -0.227 0.000 1.060 51 V CA 2.249 64.213 62.300 -0.561 0.000 1.027 51 V CB -1.621 29.876 31.823 -0.543 0.000 0.644 51 V HN 0.658 nan 8.190 nan 0.000 0.448 52 P HA -0.177 nan 4.420 nan 0.000 0.208 52 P C 1.989 179.256 177.300 -0.054 0.000 1.180 52 P CA 1.591 64.636 63.100 -0.091 0.000 0.935 52 P CB -0.243 31.408 31.700 -0.082 0.000 0.785 53 L N -1.719 119.475 121.223 -0.050 0.000 2.230 53 L HA -0.295 4.045 4.340 0.000 0.000 0.217 53 L C 2.285 179.160 176.870 0.009 0.000 1.090 53 L CA 1.762 56.593 54.840 -0.014 0.000 0.771 53 L CB -1.187 40.867 42.059 -0.009 0.000 0.892 53 L HN 0.030 nan 8.230 nan 0.000 0.438 54 A N -0.313 122.503 122.820 -0.007 0.000 1.850 54 A HA -0.048 4.272 4.320 0.000 0.000 0.212 54 A C 2.235 179.834 177.584 0.025 0.000 1.208 54 A CA 1.042 53.087 52.037 0.013 0.000 0.609 54 A CB -0.738 18.268 19.000 0.011 0.000 0.860 54 A HN 0.118 nan 8.150 nan 0.000 0.448 55 V N 0.190 120.109 119.914 0.009 0.000 2.660 55 V HA -0.272 3.848 4.120 0.000 0.000 0.257 55 V C 2.589 178.713 176.094 0.052 0.000 1.088 55 V CA 2.358 64.675 62.300 0.027 0.000 1.106 55 V CB -0.741 31.086 31.823 0.007 0.000 0.686 55 V HN 0.622 nan 8.190 nan 0.000 0.481 56 Q N -0.171 119.659 119.800 0.051 0.000 2.349 56 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 56 Q C 2.155 178.228 176.000 0.122 0.000 0.920 56 Q CA 1.066 56.911 55.803 0.070 0.000 0.901 56 Q CB -0.178 28.583 28.738 0.038 0.000 1.021 56 Q HN 0.586 nan 8.270 nan 0.000 0.519 57 K N -0.603 119.875 120.400 0.130 0.000 2.209 57 K HA -0.048 4.272 4.320 0.000 0.000 0.204 57 K C 1.627 178.427 176.600 0.334 0.000 1.048 57 K CA 0.975 57.395 56.287 0.223 0.000 0.940 57 K CB -0.026 32.592 32.500 0.197 0.000 0.729 57 K HN 0.216 nan 8.250 nan 0.000 0.451 58 A N 0.719 123.669 122.820 0.217 0.000 1.841 58 A HA -0.026 4.294 4.320 0.000 0.000 0.214 58 A C 2.367 180.078 177.584 0.212 0.000 1.195 58 A CA 1.677 53.839 52.037 0.208 0.000 0.611 58 A CB -1.449 17.627 19.000 0.126 0.000 0.835 58 A HN 0.472 nan 8.150 nan 0.000 0.443 59 G N -1.195 107.700 108.800 0.159 0.000 2.556 59 G HA2 -0.383 3.577 3.960 0.000 0.000 0.220 59 G HA3 -0.383 3.577 3.960 0.000 0.000 0.220 59 G C 1.573 176.575 174.900 0.170 0.000 1.156 59 G CA 1.677 46.859 45.100 0.135 0.000 0.766 59 G HN 0.609 nan 8.290 nan 0.000 0.583 60 Y N 0.350 120.688 120.300 0.065 0.000 2.114 60 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 60 Y C 2.620 178.532 175.900 0.020 0.000 1.143 60 Y CA 1.365 59.474 58.100 0.015 0.000 1.135 60 Y CB -0.843 37.590 38.460 -0.046 0.000 0.980 60 Y HN 0.246 nan 8.280 nan 0.000 0.499 61 Y N 0.190 120.413 120.300 -0.127 0.000 2.139 61 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 61 Y C 2.740 178.540 175.900 -0.166 0.000 1.179 61 Y CA 1.898 59.866 58.100 -0.220 0.000 1.161 61 Y CB -1.163 37.275 38.460 -0.037 0.000 0.970 61 Y HN 0.283 nan 8.280 nan 0.000 0.511 62 A N 0.129 123.007 122.820 0.096 0.000 1.841 62 A HA -0.287 4.033 4.320 0.000 0.000 0.216 62 A C 2.236 179.790 177.584 -0.049 0.000 1.199 62 A CA 2.275 54.327 52.037 0.025 0.000 0.621 62 A CB -0.847 18.162 19.000 0.015 0.000 0.835 62 A HN 0.413 nan 8.150 nan 0.000 0.445 63 R N -0.368 120.101 120.500 -0.052 0.000 2.154 63 R HA -0.102 4.238 4.340 0.000 0.000 0.248 63 R C 0.463 176.740 176.300 -0.038 0.000 1.155 63 R CA 1.204 57.286 56.100 -0.030 0.000 0.979 63 R CB -0.282 30.072 30.300 0.089 0.000 0.869 63 R HN 0.414 nan 8.270 nan 0.000 0.452 64 R N 1.668 122.095 120.500 -0.121 0.000 2.490 64 R HA 0.058 4.398 4.340 0.000 0.000 0.280 64 R C -0.169 176.089 176.300 -0.070 0.000 1.077 64 R CA -0.475 55.547 56.100 -0.130 0.000 1.065 64 R CB -0.007 30.120 30.300 -0.288 0.000 1.003 64 R HN 0.213 nan 8.270 nan 0.000 0.470 65 N N 1.447 120.121 118.700 -0.042 0.000 2.471 65 N HA -0.184 4.556 4.740 0.000 0.000 0.286 65 N C -1.328 174.160 175.510 -0.036 0.000 1.327 65 N CA 0.665 53.696 53.050 -0.031 0.000 0.657 65 N CB -0.278 38.194 38.487 -0.024 0.000 0.901 65 N HN 0.648 nan 8.380 nan 0.000 0.531 66 M N 1.025 120.608 119.600 -0.030 0.000 2.819 66 M HA 0.698 5.178 4.480 0.000 0.000 0.300 66 M C -0.459 175.823 176.300 -0.029 0.000 1.237 66 M CA -1.161 54.114 55.300 -0.041 0.000 0.813 66 M CB 2.107 34.687 32.600 -0.034 0.000 1.755 66 M HN 0.070 nan 8.290 nan 0.000 0.484 67 V N 0.597 120.491 119.914 -0.033 0.000 2.760 67 V HA 0.298 4.418 4.120 0.000 0.000 0.309 67 V C -0.998 175.088 176.094 -0.013 0.000 1.077 67 V CA -0.725 61.561 62.300 -0.024 0.000 0.910 67 V CB 1.987 33.789 31.823 -0.034 0.000 1.008 67 V HN 0.760 nan 8.190 nan 0.000 0.424 68 E N 2.923 123.121 120.200 -0.004 0.000 2.152 68 E HA 0.453 4.803 4.350 0.000 0.000 0.285 68 E C -0.877 175.718 176.600 -0.008 0.000 1.043 68 E CA -0.152 56.250 56.400 0.003 0.000 0.839 68 E CB 1.361 31.066 29.700 0.009 0.000 1.069 68 E HN 0.465 nan 8.360 nan 0.000 0.399 69 V N 7.629 127.537 119.914 -0.010 0.000 2.385 69 V HA 0.291 4.411 4.120 0.000 0.000 0.269 69 V C -2.038 174.041 176.094 -0.026 0.000 1.043 69 V CA -1.865 60.422 62.300 -0.022 0.000 0.906 69 V CB 1.190 33.000 31.823 -0.023 0.000 0.995 69 V HN 0.720 nan 8.190 nan 0.000 0.467 70 P HA 0.215 nan 4.420 nan 0.000 0.259 70 P C -0.024 177.245 177.300 -0.052 0.000 1.635 70 P CA 0.127 63.200 63.100 -0.045 0.000 1.199 70 P CB 0.060 31.722 31.700 -0.063 0.000 1.850 71 L N 1.673 122.876 121.223 -0.034 0.000 2.470 71 L HA 0.261 4.601 4.340 0.000 0.000 0.243 71 L C 0.980 177.831 176.870 -0.031 0.000 1.227 71 L CA -0.084 54.737 54.840 -0.032 0.000 0.824 71 L CB 0.270 42.319 42.059 -0.017 0.000 1.175 71 L HN 0.260 nan 8.230 nan 0.000 0.503 72 Q N 0.863 120.648 119.800 -0.026 0.000 3.782 72 Q HA 0.086 4.426 4.340 0.000 0.000 0.173 72 Q C -0.422 175.570 176.000 -0.014 0.000 0.841 72 Q CA -0.074 55.717 55.803 -0.021 0.000 0.810 72 Q CB 0.797 29.518 28.738 -0.028 0.000 1.481 72 Q HN 0.818 nan 8.270 nan 0.000 0.465 73 N N 0.939 119.633 118.700 -0.009 0.000 2.936 73 N HA -0.259 4.481 4.740 0.000 0.000 0.236 73 N C 0.478 175.985 175.510 -0.006 0.000 0.930 73 N CA 1.007 54.053 53.050 -0.006 0.000 0.966 73 N CB -0.396 38.088 38.487 -0.005 0.000 1.090 73 N HN 0.863 nan 8.380 nan 0.000 0.592 74 G N -1.447 107.347 108.800 -0.009 0.000 2.148 74 G HA2 -0.038 3.922 3.960 0.000 0.000 0.120 74 G HA3 -0.038 3.922 3.960 0.000 0.000 0.120 74 G C -0.234 174.659 174.900 -0.012 0.000 1.034 74 G CA 0.374 45.469 45.100 -0.008 0.000 0.710 74 G HN 0.520 nan 8.290 nan 0.000 0.495 75 T N -0.027 114.516 114.554 -0.018 0.000 2.792 75 T HA 0.586 4.936 4.350 0.000 0.000 0.303 75 T C -0.303 174.373 174.700 -0.041 0.000 1.310 75 T CA -0.606 61.480 62.100 -0.023 0.000 1.007 75 T CB 1.115 69.974 68.868 -0.015 0.000 1.335 75 T HN 0.291 nan 8.240 nan 0.000 0.504 76 I N 3.947 124.488 120.570 -0.049 0.000 2.634 76 I HA 0.232 4.402 4.170 0.000 0.000 0.284 76 I C -1.135 174.906 176.117 -0.126 0.000 1.124 76 I CA -2.348 58.894 61.300 -0.096 0.000 1.417 76 I CB 0.572 38.524 38.000 -0.080 0.000 1.396 76 I HN 0.485 nan 8.210 nan 0.000 0.571 77 P HA -0.082 nan 4.420 nan 0.000 0.239 77 P C -0.486 176.728 177.300 -0.143 0.000 1.184 77 P CA 1.218 64.199 63.100 -0.197 0.000 0.760 77 P CB -0.057 31.502 31.700 -0.235 0.000 0.884 78 H N -3.311 115.758 119.070 -0.001 0.000 2.829 78 H HA 0.387 4.943 4.556 0.000 0.000 0.254 78 H C -1.446 173.881 175.328 -0.002 0.000 1.455 78 H CA -1.126 54.922 56.048 -0.001 0.000 1.116 78 H CB -0.758 29.004 29.762 -0.001 0.000 1.757 78 H HN -0.274 nan 8.280 nan 0.000 0.540 79 E N 0.984 121.401 120.200 0.363 0.000 2.191 79 E HA 0.673 5.023 4.350 0.000 0.000 0.274 79 E C -0.353 176.332 176.600 0.142 0.000 0.948 79 E CA -0.622 55.897 56.400 0.199 0.000 0.802 79 E CB 1.977 31.717 29.700 0.068 0.000 1.137 79 E HN 0.640 nan 8.360 nan 0.000 0.397 80 I N -0.961 119.683 120.570 0.124 0.000 2.828 80 I HA 0.574 4.744 4.170 0.000 0.000 0.302 80 I C -0.581 175.559 176.117 0.038 0.000 1.101 80 I CA -1.107 60.236 61.300 0.071 0.000 1.031 80 I CB 2.257 40.320 38.000 0.106 0.000 1.231 80 I HN 0.439 nan 8.210 nan 0.000 0.427 81 E N 3.587 123.800 120.200 0.021 0.000 2.265 81 E HA 0.640 4.990 4.350 0.000 0.000 0.262 81 E C -2.113 174.501 176.600 0.023 0.000 0.889 81 E CA -0.521 55.890 56.400 0.019 0.000 0.789 81 E CB 2.591 32.297 29.700 0.010 0.000 1.221 81 E HN 0.538 nan 8.360 nan 0.000 0.414 82 V N 4.018 123.949 119.914 0.030 0.000 2.709 82 V HA 0.362 4.482 4.120 0.000 0.000 0.308 82 V C -0.840 175.292 176.094 0.063 0.000 1.062 82 V CA -0.767 61.557 62.300 0.041 0.000 0.901 82 V CB 2.139 33.979 31.823 0.029 0.000 1.003 82 V HN 0.687 nan 8.190 nan 0.000 0.425 83 E N 3.634 123.888 120.200 0.089 0.000 2.183 83 E HA 0.544 4.894 4.350 0.000 0.000 0.271 83 E C -1.651 175.088 176.600 0.232 0.000 0.919 83 E CA -0.596 55.875 56.400 0.118 0.000 0.781 83 E CB 2.648 32.392 29.700 0.072 0.000 1.140 83 E HN 0.435 nan 8.360 nan 0.000 0.402 84 F N 2.145 122.103 119.950 0.013 0.000 2.577 84 F HA 0.450 4.977 4.527 0.000 0.000 0.344 84 F C 0.632 176.442 175.800 0.017 0.000 1.145 84 F CA 0.135 58.149 58.000 0.023 0.000 0.996 84 F CB 0.889 39.918 39.000 0.048 0.000 1.248 84 F HN 0.736 nan 8.300 nan 0.000 0.447 85 G N 3.675 112.331 108.800 -0.239 0.000 2.547 85 G HA2 -0.101 3.859 3.960 0.000 0.000 0.271 85 G HA3 -0.101 3.859 3.960 0.000 0.000 0.271 85 G C 0.322 175.182 174.900 -0.067 0.000 1.209 85 G CA 0.027 45.007 45.100 -0.201 0.000 0.959 85 G HN 1.522 nan 8.290 nan 0.000 0.563 86 A N -0.274 122.517 122.820 -0.048 0.000 2.640 86 A HA 0.680 5.000 4.320 0.000 0.000 0.282 86 A C 0.824 178.410 177.584 0.003 0.000 1.357 86 A CA 1.562 53.588 52.037 -0.019 0.000 0.946 86 A CB -0.303 18.683 19.000 -0.023 0.000 1.065 86 A HN 1.815 nan 8.150 nan 0.000 0.541 87 S N 0.198 115.915 115.700 0.028 0.000 2.530 87 S HA 0.518 4.988 4.470 0.000 0.000 0.322 87 S C -0.506 174.141 174.600 0.078 0.000 1.085 87 S CA -0.597 57.635 58.200 0.053 0.000 1.096 87 S CB 0.606 63.854 63.200 0.080 0.000 0.988 87 S HN 0.525 nan 8.310 nan 0.000 0.466 88 K N 3.994 124.423 120.400 0.049 0.000 2.259 88 K HA 0.710 5.030 4.320 0.000 0.000 0.252 88 K C -1.459 175.162 176.600 0.034 0.000 0.936 88 K CA -0.831 55.484 56.287 0.047 0.000 0.810 88 K CB 1.293 33.812 32.500 0.031 0.000 1.143 88 K HN 0.564 nan 8.250 nan 0.000 0.427 89 I N 2.979 123.568 120.570 0.033 0.000 2.730 89 I HA 0.409 4.579 4.170 0.000 0.000 0.298 89 I C -1.813 174.315 176.117 0.018 0.000 1.089 89 I CA -0.725 60.587 61.300 0.020 0.000 1.041 89 I CB 2.331 40.340 38.000 0.014 0.000 1.235 89 I HN 0.351 nan 8.210 nan 0.000 0.423 90 V N 7.391 127.313 119.914 0.014 0.000 2.525 90 V HA 0.499 4.619 4.120 0.000 0.000 0.299 90 V C -0.567 175.537 176.094 0.017 0.000 1.034 90 V CA -0.628 61.681 62.300 0.016 0.000 0.863 90 V CB 1.524 33.355 31.823 0.014 0.000 0.999 90 V HN 0.514 nan 8.190 nan 0.000 0.423 91 L N 4.409 125.647 121.223 0.026 0.000 2.322 91 L HA 0.706 5.046 4.340 0.000 0.000 0.281 91 L C -0.327 176.567 176.870 0.041 0.000 1.014 91 L CA -0.542 54.315 54.840 0.028 0.000 0.815 91 L CB 1.944 44.021 42.059 0.030 0.000 1.247 91 L HN 0.645 nan 8.230 nan 0.000 0.421 92 K N 5.485 125.903 120.400 0.030 0.000 2.482 92 K HA 0.528 4.848 4.320 0.000 0.000 0.251 92 K C -2.745 173.870 176.600 0.025 0.000 0.936 92 K CA -1.583 54.725 56.287 0.034 0.000 0.791 92 K CB 2.803 35.317 32.500 0.024 0.000 1.213 92 K HN 0.173 nan 8.250 nan 0.000 0.428 93 P HA 0.184 nan 4.420 nan 0.000 0.275 93 P C -1.269 176.038 177.300 0.012 0.000 1.228 93 P CA -0.300 62.808 63.100 0.014 0.000 0.786 93 P CB 1.610 33.320 31.700 0.016 0.000 0.927 94 A N 2.041 124.864 122.820 0.005 0.000 2.430 94 A HA 0.750 5.070 4.320 0.000 0.000 0.300 94 A C -0.406 177.180 177.584 0.003 0.000 1.124 94 A CA -0.767 51.273 52.037 0.005 0.000 0.766 94 A CB 1.240 20.242 19.000 0.004 0.000 1.328 94 A HN 0.574 nan 8.150 nan 0.000 0.424 95 A N 0.733 123.555 122.820 0.003 0.000 2.332 95 A HA 0.660 4.980 4.320 0.000 0.000 0.258 95 A C -2.506 175.078 177.584 0.001 0.000 1.087 95 A CA -1.306 50.732 52.037 0.002 0.000 0.802 95 A CB -0.654 18.347 19.000 0.003 0.000 1.042 95 A HN 0.520 nan 8.150 nan 0.000 0.489 96 P HA 0.270 nan 4.420 nan 0.000 0.266 96 P C 1.039 178.339 177.300 0.001 0.000 1.195 96 P CA 1.968 65.069 63.100 0.000 0.000 0.768 96 P CB 0.696 32.397 31.700 0.000 0.000 0.838 97 G N 1.529 110.329 108.800 0.001 0.000 2.279 97 G HA2 -0.298 3.662 3.960 0.000 0.000 0.223 97 G HA3 -0.298 3.662 3.960 0.000 0.000 0.223 97 G C 1.317 176.217 174.900 0.001 0.000 1.015 97 G CA 0.532 45.633 45.100 0.001 0.000 0.621 97 G HN 0.458 nan 8.290 nan 0.000 0.506 98 T N 0.864 115.419 114.554 0.001 0.000 2.635 98 T HA 0.315 4.665 4.350 0.000 0.000 0.267 98 T C 2.012 176.713 174.700 0.000 0.000 1.040 98 T CA 2.751 64.852 62.100 0.001 0.000 1.156 98 T CB -0.711 68.157 68.868 0.001 0.000 0.863 98 T HN 2.395 nan 8.240 nan 0.000 0.430 99 G N -0.024 108.776 108.800 0.000 0.000 2.631 99 G HA2 -0.094 3.866 3.960 0.000 0.000 0.504 99 G HA3 -0.094 3.866 3.960 0.000 0.000 0.504 99 G C -0.517 174.382 174.900 -0.001 0.000 1.306 99 G CA -0.622 44.477 45.100 -0.000 0.000 0.897 99 G HN 0.879 nan 8.290 nan 0.000 0.520 100 V N -0.748 119.165 119.914 -0.002 0.000 2.284 100 V HA 0.529 4.649 4.120 0.000 0.000 0.260 100 V C 1.056 177.149 176.094 -0.002 0.000 1.084 100 V CA -0.564 61.734 62.300 -0.003 0.000 0.894 100 V CB 0.667 32.488 31.823 -0.004 0.000 1.119 100 V HN 0.625 nan 8.190 nan 0.000 0.484 101 I N 4.892 125.461 120.570 -0.002 0.000 2.293 101 I HA 0.598 4.768 4.170 0.000 0.000 0.299 101 I C 0.692 176.808 176.117 -0.002 0.000 1.153 101 I CA 0.516 61.815 61.300 -0.001 0.000 1.302 101 I CB 0.132 38.132 38.000 -0.000 0.000 1.460 101 I HN 0.856 nan 8.210 nan 0.000 0.552 102 A N 4.593 127.410 122.820 -0.004 0.000 0.000 102 A HA 0.849 5.169 4.320 0.000 0.000 0.000 102 A C -0.545 177.034 177.584 -0.007 0.000 0.000 102 A CA -0.474 51.560 52.037 -0.006 0.000 0.000 102 A CB 0.906 19.901 19.000 -0.007 0.000 0.000 102 A HN 0.523 nan 8.150 nan 0.000 0.000 103 G N -1.756 107.038 108.800 -0.010 0.000 2.471 103 G HA2 0.650 4.610 3.960 0.000 0.000 0.332 103 G HA3 0.650 4.610 3.960 0.000 0.000 0.332 103 G C 1.032 175.923 174.900 -0.015 0.000 1.176 103 G CA 0.380 45.473 45.100 -0.011 0.000 0.949 103 G HN 2.055 nan 8.290 nan 0.000 0.488 104 A N 0.156 122.967 122.820 -0.014 0.000 1.827 104 A HA -0.247 4.073 4.320 0.000 0.000 0.262 104 A C 2.477 180.049 177.584 -0.021 0.000 2.408 104 A CA 3.175 55.202 52.037 -0.016 0.000 0.827 104 A CB -1.210 17.780 19.000 -0.017 0.000 0.840 104 A HN 0.976 nan 8.150 nan 0.000 0.513 105 V N 0.158 120.055 119.914 -0.029 0.000 2.255 105 V HA -0.118 4.002 4.120 0.000 0.000 0.243 105 V C 0.088 176.162 176.094 -0.034 0.000 1.038 105 V CA 2.215 64.491 62.300 -0.039 0.000 1.008 105 V CB -1.686 30.102 31.823 -0.058 0.000 0.645 105 V HN 0.392 nan 8.190 nan 0.000 0.449 106 P HA -0.237 nan 4.420 nan 0.000 0.214 106 P C 1.731 179.019 177.300 -0.021 0.000 1.169 106 P CA 1.993 65.079 63.100 -0.024 0.000 0.908 106 P CB -0.148 31.542 31.700 -0.017 0.000 0.791 107 R N -0.016 120.474 120.500 -0.017 0.000 2.235 107 R HA -0.258 4.082 4.340 0.000 0.000 0.222 107 R C 2.124 178.415 176.300 -0.015 0.000 1.095 107 R CA 2.611 58.703 56.100 -0.013 0.000 0.863 107 R CB -1.448 28.846 30.300 -0.011 0.000 0.824 107 R HN 0.037 nan 8.270 nan 0.000 0.432 108 A N 0.898 123.709 122.820 -0.015 0.000 1.957 108 A HA -0.286 4.034 4.320 0.000 0.000 0.224 108 A C 2.364 179.937 177.584 -0.019 0.000 1.287 108 A CA 2.497 54.526 52.037 -0.014 0.000 0.682 108 A CB -1.049 17.942 19.000 -0.015 0.000 0.833 108 A HN 0.590 nan 8.150 nan 0.000 0.482 109 I N -1.045 119.510 120.570 -0.024 0.000 2.315 109 I HA -0.212 3.958 4.170 0.000 0.000 0.248 109 I C 2.291 178.392 176.117 -0.027 0.000 1.117 109 I CA 1.089 62.372 61.300 -0.029 0.000 1.404 109 I CB -0.271 37.710 38.000 -0.033 0.000 1.071 109 I HN 0.314 nan 8.210 nan 0.000 0.419 110 L N 0.155 121.365 121.223 -0.021 0.000 2.240 110 L HA -0.124 4.216 4.340 0.000 0.000 0.211 110 L C 2.384 179.246 176.870 -0.014 0.000 1.106 110 L CA 1.016 55.846 54.840 -0.018 0.000 0.793 110 L CB -0.327 41.723 42.059 -0.015 0.000 0.927 110 L HN 0.240 nan 8.230 nan 0.000 0.446 111 E N -0.084 120.110 120.200 -0.011 0.000 2.028 111 E HA -0.145 4.205 4.350 0.000 0.000 0.190 111 E C 2.130 178.728 176.600 -0.003 0.000 0.984 111 E CA 0.730 57.127 56.400 -0.005 0.000 0.800 111 E CB 0.025 29.723 29.700 -0.003 0.000 0.758 111 E HN 0.270 nan 8.360 nan 0.000 0.448 112 L N 0.737 121.955 121.223 -0.008 0.000 2.265 112 L HA -0.086 4.254 4.340 0.000 0.000 0.215 112 L C 2.345 179.208 176.870 -0.011 0.000 1.117 112 L CA 1.022 55.857 54.840 -0.009 0.000 0.782 112 L CB -1.157 40.884 42.059 -0.030 0.000 0.914 112 L HN 0.114 nan 8.230 nan 0.000 0.441 113 A N -0.341 122.470 122.820 -0.016 0.000 2.067 113 A HA 0.119 4.439 4.320 0.000 0.000 0.219 113 A C 1.624 179.207 177.584 -0.002 0.000 1.158 113 A CA 1.123 53.151 52.037 -0.016 0.000 0.661 113 A CB -0.445 18.542 19.000 -0.021 0.000 0.801 113 A HN 0.542 nan 8.150 nan 0.000 0.452 114 G N -1.633 107.168 108.800 0.003 0.000 2.356 114 G HA2 -0.017 3.943 3.960 0.000 0.000 0.233 114 G HA3 -0.017 3.943 3.960 0.000 0.000 0.233 114 G C -0.292 174.608 174.900 0.001 0.000 1.105 114 G CA -0.024 45.082 45.100 0.009 0.000 0.861 114 G HN 0.887 nan 8.290 nan 0.000 0.493 115 V N -0.438 119.474 119.914 -0.003 0.000 2.769 115 V HA 0.825 4.945 4.120 0.000 0.000 0.312 115 V C 0.963 177.055 176.094 -0.004 0.000 1.061 115 V CA 0.416 62.712 62.300 -0.007 0.000 0.931 115 V CB 1.807 33.623 31.823 -0.012 0.000 1.010 115 V HN 0.546 nan 8.190 nan 0.000 0.433 116 T N 0.616 115.168 114.554 -0.004 0.000 3.114 116 T HA 0.181 4.531 4.350 0.000 0.000 0.240 116 T C 0.125 174.823 174.700 -0.003 0.000 0.983 116 T CA 0.344 62.443 62.100 -0.002 0.000 1.151 116 T CB 0.248 69.115 68.868 -0.001 0.000 0.974 116 T HN 0.702 nan 8.240 nan 0.000 0.442 117 D N 1.067 121.464 120.400 -0.004 0.000 2.375 117 D HA 0.606 5.246 4.640 0.000 0.000 0.247 117 D C -0.822 175.476 176.300 -0.003 0.000 1.061 117 D CA -0.241 53.758 54.000 -0.003 0.000 0.834 117 D CB 2.459 43.258 40.800 -0.002 0.000 1.247 117 D HN 0.432 nan 8.370 nan 0.000 0.489 118 I N 1.025 121.594 120.570 -0.002 0.000 2.763 118 I HA 0.186 4.356 4.170 0.000 0.000 0.292 118 I C -1.909 174.209 176.117 0.001 0.000 1.610 118 I CA -0.533 60.767 61.300 -0.001 0.000 1.002 118 I CB 1.803 39.801 38.000 -0.004 0.000 1.416 118 I HN 0.187 nan 8.210 nan 0.000 0.479 119 L N 5.372 126.598 121.223 0.005 0.000 2.334 119 L HA 0.760 5.100 4.340 0.000 0.000 0.276 119 L C -0.352 176.521 176.870 0.006 0.000 1.014 119 L CA -0.376 54.467 54.840 0.005 0.000 0.815 119 L CB 2.096 44.159 42.059 0.007 0.000 1.268 119 L HN 0.714 nan 8.230 nan 0.000 0.428 120 T N -0.564 113.993 114.554 0.004 0.000 2.816 120 T HA 0.730 5.080 4.350 0.000 0.000 0.299 120 T C -1.082 173.620 174.700 0.003 0.000 1.230 120 T CA -0.961 61.142 62.100 0.004 0.000 1.007 120 T CB 2.626 71.494 68.868 0.000 0.000 1.289 120 T HN 0.379 nan 8.240 nan 0.000 0.508 121 K N 0.222 120.624 120.400 0.004 0.000 2.575 121 K HA 0.375 4.695 4.320 0.000 0.000 0.255 121 K C -1.681 174.921 176.600 0.003 0.000 0.953 121 K CA -0.224 56.065 56.287 0.003 0.000 0.840 121 K CB 1.927 34.429 32.500 0.004 0.000 1.303 121 K HN 0.758 nan 8.250 nan 0.000 0.438 122 E N 4.262 124.462 120.200 0.001 0.000 2.130 122 E HA 0.348 4.698 4.350 0.000 0.000 0.284 122 E C -0.556 176.045 176.600 0.003 0.000 1.018 122 E CA -0.502 55.899 56.400 0.001 0.000 0.817 122 E CB 0.872 30.570 29.700 -0.004 0.000 1.078 122 E HN 0.402 nan 8.360 nan 0.000 0.396 123 L N 2.280 123.507 121.223 0.007 0.000 2.342 123 L HA 0.610 4.950 4.340 0.000 0.000 0.271 123 L C 0.860 177.734 176.870 0.007 0.000 1.008 123 L CA -0.554 54.290 54.840 0.006 0.000 0.818 123 L CB 1.665 43.729 42.059 0.008 0.000 1.296 123 L HN 0.827 nan 8.230 nan 0.000 0.427 124 G N 1.271 110.073 108.800 0.004 0.000 2.562 124 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 124 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 124 G C -0.027 174.873 174.900 -0.001 0.000 1.269 124 G CA -0.024 45.078 45.100 0.002 0.000 0.919 124 G HN 0.796 nan 8.290 nan 0.000 0.574 125 S N 0.652 116.351 115.700 -0.002 0.000 2.555 125 S HA 0.304 4.774 4.470 0.000 0.000 0.293 125 S C 1.401 175.998 174.600 -0.006 0.000 1.248 125 S CA 0.913 59.109 58.200 -0.007 0.000 1.096 125 S CB -0.125 63.068 63.200 -0.012 0.000 0.881 125 S HN 1.092 nan 8.310 nan 0.000 0.498 126 R N 4.216 124.709 120.500 -0.012 0.000 3.311 126 R HA 0.215 4.555 4.340 0.000 0.000 0.332 126 R C 0.160 176.443 176.300 -0.028 0.000 1.317 126 R CA -0.607 55.484 56.100 -0.015 0.000 1.192 126 R CB -0.390 29.902 30.300 -0.014 0.000 1.454 126 R HN 0.605 nan 8.270 nan 0.000 0.605 127 N N 2.876 121.556 118.700 -0.033 0.000 2.431 127 N HA 0.025 4.765 4.740 0.000 0.000 0.265 127 N C -1.421 174.037 175.510 -0.086 0.000 1.184 127 N CA -1.221 51.797 53.050 -0.054 0.000 0.943 127 N CB 1.176 39.630 38.487 -0.055 0.000 1.080 127 N HN 0.071 nan 8.380 nan 0.000 0.477 128 P HA -0.258 nan 4.420 nan 0.000 0.207 128 P C 1.553 178.704 177.300 -0.249 0.000 1.115 128 P CA 1.388 64.404 63.100 -0.140 0.000 0.956 128 P CB 0.067 31.696 31.700 -0.118 0.000 0.774 129 I N -0.304 120.055 120.570 -0.350 0.000 2.358 129 I HA -0.277 3.893 4.170 0.000 0.000 0.257 129 I C 2.125 177.822 176.117 -0.701 0.000 1.123 129 I CA 1.840 62.747 61.300 -0.656 0.000 1.393 129 I CB -1.339 36.247 38.000 -0.690 0.000 1.073 129 I HN 0.056 nan 8.210 nan 0.000 0.437 130 N N -0.710 117.815 118.700 -0.292 0.000 2.368 130 N HA 0.091 4.831 4.740 0.000 0.000 0.178 130 N C 1.847 177.389 175.510 0.053 0.000 1.021 130 N CA 0.490 53.539 53.050 -0.002 0.000 0.875 130 N CB -0.073 38.463 38.487 0.081 0.000 1.020 130 N HN 0.078 nan 8.380 nan 0.000 0.433 131 I N 1.564 122.115 120.570 -0.031 0.000 2.163 131 I HA -0.227 3.943 4.170 0.000 0.000 0.243 131 I C 2.142 178.224 176.117 -0.058 0.000 1.085 131 I CA 1.020 62.308 61.300 -0.019 0.000 1.347 131 I CB -1.316 36.661 38.000 -0.039 0.000 1.044 131 I HN 0.047 nan 8.210 nan 0.000 0.408 132 A N 0.202 122.941 122.820 -0.135 0.000 1.873 132 A HA -0.270 4.050 4.320 0.000 0.000 0.218 132 A C 2.328 179.869 177.584 -0.072 0.000 1.193 132 A CA 1.737 53.692 52.037 -0.137 0.000 0.629 132 A CB -1.335 17.526 19.000 -0.231 0.000 0.826 132 A HN 0.500 nan 8.150 nan 0.000 0.447 133 Y N -0.564 119.620 120.300 -0.194 0.000 2.274 133 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 133 Y C 2.934 178.492 175.900 -0.571 0.000 1.145 133 Y CA 0.239 58.094 58.100 -0.409 0.000 1.203 133 Y CB -0.190 37.958 38.460 -0.521 0.000 0.984 133 Y HN 0.427 nan 8.280 nan 0.000 0.533 134 A N 0.026 122.732 122.820 -0.190 0.000 1.873 134 A HA -0.174 4.146 4.320 0.000 0.000 0.215 134 A C 2.213 179.734 177.584 -0.106 0.000 1.186 134 A CA 2.057 54.007 52.037 -0.144 0.000 0.616 134 A CB -1.204 17.823 19.000 0.045 0.000 0.823 134 A HN 0.333 nan 8.150 nan 0.000 0.442 135 T N 0.424 114.938 114.554 -0.067 0.000 2.624 135 T HA -0.227 4.123 4.350 0.000 0.000 0.268 135 T C 2.016 176.679 174.700 -0.062 0.000 1.041 135 T CA 1.956 64.026 62.100 -0.050 0.000 1.159 135 T CB -0.336 68.507 68.868 -0.041 0.000 0.863 135 T HN 0.322 nan 8.240 nan 0.000 0.434 136 M N 0.922 120.475 119.600 -0.079 0.000 2.080 136 M HA -0.081 4.399 4.480 0.000 0.000 0.260 136 M C 2.332 178.574 176.300 -0.096 0.000 1.068 136 M CA 1.419 56.671 55.300 -0.081 0.000 1.109 136 M CB -1.150 31.399 32.600 -0.086 0.000 1.342 136 M HN 0.151 nan 8.290 nan 0.000 0.405 137 E N 0.245 120.357 120.200 -0.146 0.000 2.209 137 E HA -0.103 4.247 4.350 0.000 0.000 0.196 137 E C 1.986 178.552 176.600 -0.056 0.000 0.993 137 E CA 1.366 57.694 56.400 -0.121 0.000 0.819 137 E CB -0.152 29.448 29.700 -0.166 0.000 0.745 137 E HN 0.487 nan 8.360 nan 0.000 0.477 138 A N 0.644 123.438 122.820 -0.044 0.000 1.840 138 A HA -0.099 4.221 4.320 0.000 0.000 0.214 138 A C 2.415 179.997 177.584 -0.003 0.000 1.198 138 A CA 0.987 53.020 52.037 -0.007 0.000 0.608 138 A CB -0.791 18.209 19.000 -0.001 0.000 0.839 138 A HN 0.220 nan 8.150 nan 0.000 0.443 139 L N -0.832 120.379 121.223 -0.021 0.000 1.971 139 L HA -0.242 4.098 4.340 0.000 0.000 0.215 139 L C 2.763 179.620 176.870 -0.022 0.000 1.072 139 L CA 2.052 56.877 54.840 -0.025 0.000 0.758 139 L CB -0.538 41.501 42.059 -0.033 0.000 0.889 139 L HN 0.440 nan 8.230 nan 0.000 0.433 140 R N -0.023 120.459 120.500 -0.029 0.000 2.355 140 R HA -0.208 4.132 4.340 0.000 0.000 0.219 140 R C 2.007 178.302 176.300 -0.009 0.000 1.107 140 R CA 1.194 57.279 56.100 -0.025 0.000 1.021 140 R CB -0.006 30.270 30.300 -0.041 0.000 0.852 140 R HN 0.463 nan 8.270 nan 0.000 0.475 141 Q N -0.287 119.515 119.800 0.003 0.000 2.281 141 Q HA 0.173 4.513 4.340 0.000 0.000 0.215 141 Q C -0.022 176.017 176.000 0.066 0.000 0.867 141 Q CA -0.284 55.536 55.803 0.028 0.000 0.940 141 Q CB 0.447 29.202 28.738 0.029 0.000 1.111 141 Q HN 0.264 nan 8.270 nan 0.000 0.513 142 L N 1.463 122.715 121.223 0.048 0.000 2.483 142 L HA 0.097 4.437 4.340 0.000 0.000 0.277 142 L C 0.358 177.258 176.870 0.051 0.000 1.248 142 L CA 0.341 55.203 54.840 0.036 0.000 0.825 142 L CB 0.204 42.205 42.059 -0.097 0.000 1.096 142 L HN 0.128 nan 8.230 nan 0.000 0.512 143 R N -0.426 120.110 120.500 0.060 0.000 2.734 143 R HA 0.513 4.853 4.340 0.000 0.000 0.271 143 R C -0.949 175.362 176.300 0.018 0.000 1.021 143 R CA -0.677 55.465 56.100 0.070 0.000 0.893 143 R CB 1.891 32.273 30.300 0.138 0.000 1.244 143 R HN 0.603 nan 8.270 nan 0.000 0.464 144 T N -0.504 114.063 114.554 0.023 0.000 2.901 144 T HA 0.232 4.582 4.350 0.000 0.000 0.293 144 T C 0.873 175.592 174.700 0.031 0.000 1.084 144 T CA -0.482 61.625 62.100 0.012 0.000 1.008 144 T CB 1.686 70.548 68.868 -0.010 0.000 1.170 144 T HN 0.489 nan 8.240 nan 0.000 0.509 145 K N 2.256 122.673 120.400 0.028 0.000 2.077 145 K HA -0.091 4.229 4.320 0.000 0.000 0.213 145 K C 2.109 178.721 176.600 0.020 0.000 1.051 145 K CA 2.619 58.922 56.287 0.027 0.000 0.929 145 K CB -0.990 31.522 32.500 0.020 0.000 0.715 145 K HN 0.619 nan 8.250 nan 0.000 0.451 146 A N 1.207 124.035 122.820 0.013 0.000 1.849 146 A HA -0.253 4.067 4.320 0.000 0.000 0.217 146 A C 1.979 179.571 177.584 0.013 0.000 1.202 146 A CA 2.265 54.308 52.037 0.010 0.000 0.629 146 A CB -1.077 17.927 19.000 0.006 0.000 0.834 146 A HN 0.527 nan 8.150 nan 0.000 0.447 147 D N -0.260 120.148 120.400 0.014 0.000 2.116 147 D HA -0.145 4.495 4.640 0.000 0.000 0.193 147 D C 2.142 178.454 176.300 0.020 0.000 0.998 147 D CA 1.829 55.839 54.000 0.017 0.000 0.836 147 D CB -0.576 40.236 40.800 0.020 0.000 0.951 147 D HN 0.242 nan 8.370 nan 0.000 0.449 148 V N 1.029 120.958 119.914 0.026 0.000 2.287 148 V HA -0.253 3.867 4.120 0.000 0.000 0.248 148 V C 2.474 178.578 176.094 0.016 0.000 1.053 148 V CA 1.848 64.163 62.300 0.024 0.000 1.027 148 V CB -0.521 31.320 31.823 0.030 0.000 0.646 148 V HN 0.068 nan 8.190 nan 0.000 0.447 149 E N 0.120 120.329 120.200 0.015 0.000 2.051 149 E HA -0.188 4.162 4.350 0.000 0.000 0.192 149 E C 2.429 179.034 176.600 0.009 0.000 0.991 149 E CA 1.011 57.417 56.400 0.011 0.000 0.799 149 E CB -0.302 29.404 29.700 0.010 0.000 0.748 149 E HN 0.184 nan 8.360 nan 0.000 0.449 150 R N 0.269 120.775 120.500 0.009 0.000 2.113 150 R HA -0.179 4.161 4.340 0.000 0.000 0.244 150 R C 2.351 178.656 176.300 0.008 0.000 1.142 150 R CA 1.426 57.531 56.100 0.008 0.000 0.953 150 R CB -0.953 29.352 30.300 0.008 0.000 0.860 150 R HN 0.310 nan 8.270 nan 0.000 0.438 151 L N -0.101 121.128 121.223 0.009 0.000 1.948 151 L HA -0.178 4.162 4.340 0.000 0.000 0.212 151 L C 2.701 179.575 176.870 0.007 0.000 1.074 151 L CA 1.545 56.390 54.840 0.008 0.000 0.753 151 L CB -0.535 41.530 42.059 0.010 0.000 0.888 151 L HN 0.204 nan 8.230 nan 0.000 0.432 152 R N -0.180 120.324 120.500 0.007 0.000 2.133 152 R HA -0.176 4.164 4.340 0.000 0.000 0.247 152 R C 2.206 178.509 176.300 0.005 0.000 1.151 152 R CA 1.035 57.139 56.100 0.006 0.000 0.971 152 R CB -0.302 30.001 30.300 0.006 0.000 0.866 152 R HN 0.306 nan 8.270 nan 0.000 0.447 153 K N 0.294 120.697 120.400 0.005 0.000 1.992 153 K HA -0.080 4.240 4.320 0.000 0.000 0.227 153 K C 1.252 177.854 176.600 0.004 0.000 1.016 153 K CA 1.443 57.733 56.287 0.005 0.000 1.059 153 K CB -1.091 31.412 32.500 0.005 0.000 0.752 153 K HN 0.366 nan 8.250 nan 0.000 0.449 154 G N 0.118 108.920 108.800 0.004 0.000 2.953 154 G HA2 0.009 3.969 3.960 0.000 0.000 0.421 154 G HA3 0.009 3.969 3.960 0.000 0.000 0.421 154 G C -0.147 174.755 174.900 0.003 0.000 1.531 154 G CA 0.973 46.075 45.100 0.004 0.000 0.971 154 G HN 0.789 nan 8.290 nan 0.000 0.558 155 E N 0.000 120.202 120.200 0.003 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440