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 3i3f_1_B DATA FIRST_RESID 14 DATA SEQUENCE TPTFLVCPDV VKFENVGQIA VVNGMVYLGG SVGIDKSGTL HKGLEEQTRQ DATA SEQUENCE TFDNIRKCLE YANSGLDYIV SLNIFLSTSL SDSEEARFNE LYREVFCVPA DATA SEQUENCE TRPCRCCVRA QLQEGLLVEV VNVVAAQK 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.670 174.700 -0.049 0.000 1.109 14 T CA 0.000 62.106 62.100 0.010 0.000 1.349 14 T CB 0.000 68.909 68.868 0.069 0.000 0.612 15 P HA 0.375 nan 4.420 nan 0.000 0.267 15 P C -0.407 176.600 177.300 -0.488 0.000 1.200 15 P CA -0.214 62.696 63.100 -0.317 0.000 0.772 15 P CB 0.090 31.523 31.700 -0.446 0.000 0.855 16 T N 2.747 117.061 114.554 -0.401 0.000 2.761 16 T HA 0.329 4.679 4.350 0.000 0.000 0.296 16 T C -0.219 174.227 174.700 -0.424 0.000 0.934 16 T CA 0.083 62.015 62.100 -0.280 0.000 1.091 16 T CB -0.305 68.490 68.868 -0.122 0.000 0.896 16 T HN 0.100 nan 8.240 nan 0.000 0.515 17 F N 3.141 123.116 119.950 0.042 0.000 2.436 17 F HA 0.569 5.097 4.527 0.000 0.000 0.340 17 F C 0.221 176.061 175.800 0.066 0.000 1.113 17 F CA -1.109 56.922 58.000 0.051 0.000 1.022 17 F CB 0.872 39.894 39.000 0.036 0.000 1.128 17 F HN 0.251 nan 8.300 nan 0.000 0.466 18 L N 3.154 124.528 121.223 0.253 0.000 2.319 18 L HA 0.824 5.164 4.340 0.000 0.000 0.267 18 L C -1.019 175.945 176.870 0.158 0.000 1.011 18 L CA -1.254 53.721 54.840 0.226 0.000 0.818 18 L CB 2.279 44.510 42.059 0.287 0.000 1.316 18 L HN 0.202 nan 8.230 nan 0.000 0.432 19 V N 0.615 120.577 119.914 0.081 0.000 2.482 19 V HA 0.167 4.287 4.120 0.000 0.000 0.295 19 V C -0.425 175.415 176.094 -0.422 0.000 1.026 19 V CA -0.710 61.533 62.300 -0.094 0.000 0.856 19 V CB 1.800 33.581 31.823 -0.070 0.000 1.001 19 V HN 0.901 nan 8.190 nan 0.000 0.424 20 C N 8.995 127.931 119.300 -0.607 0.000 2.555 20 C HA 0.347 4.807 4.460 0.000 0.000 0.385 20 C C -0.175 174.519 174.990 -0.494 0.000 1.296 20 C CA -1.123 57.297 59.018 -0.997 0.000 1.757 20 C CB 0.380 27.763 27.740 -0.596 0.000 2.445 20 C HN 0.810 nan 8.230 nan 0.000 0.571 21 P HA -0.032 nan 4.420 nan 0.000 0.234 21 P C 0.584 177.796 177.300 -0.146 0.000 1.167 21 P CA 1.233 64.212 63.100 -0.202 0.000 0.763 21 P CB 0.093 31.720 31.700 -0.121 0.000 0.835 22 D N -0.540 119.770 120.400 -0.149 0.000 2.328 22 D HA 0.076 4.716 4.640 0.000 0.000 0.221 22 D C -0.136 176.106 176.300 -0.096 0.000 1.072 22 D CA 0.090 54.036 54.000 -0.090 0.000 0.850 22 D CB 0.152 40.922 40.800 -0.051 0.000 0.922 22 D HN -0.103 nan 8.370 nan 0.000 0.516 23 V N 0.596 120.427 119.914 -0.138 0.000 2.735 23 V HA 0.264 4.384 4.120 0.000 0.000 0.310 23 V C 0.146 176.121 176.094 -0.197 0.000 1.061 23 V CA -1.236 60.979 62.300 -0.140 0.000 0.913 23 V CB 2.070 33.819 31.823 -0.124 0.000 1.005 23 V HN -0.179 nan 8.190 nan 0.000 0.428 24 V N 4.346 124.114 119.914 -0.242 0.000 2.788 24 V HA 0.175 4.295 4.120 0.000 0.000 0.307 24 V C 0.235 176.008 176.094 -0.536 0.000 1.069 24 V CA 0.504 62.577 62.300 -0.379 0.000 1.173 24 V CB 0.982 32.531 31.823 -0.455 0.000 0.925 24 V HN 0.924 nan 8.190 nan 0.000 0.492 25 K N 5.619 125.726 120.400 -0.487 0.000 2.292 25 K HA 0.463 4.783 4.320 0.000 0.000 0.257 25 K C -1.417 174.919 176.600 -0.440 0.000 0.940 25 K CA -0.605 55.425 56.287 -0.427 0.000 0.811 25 K CB 1.112 33.492 32.500 -0.201 0.000 1.120 25 K HN 0.564 nan 8.250 nan 0.000 0.428 26 F N 2.062 121.996 119.950 -0.027 0.000 2.385 26 F HA 0.155 4.682 4.527 0.000 0.000 0.336 26 F C 1.867 177.649 175.800 -0.031 0.000 1.100 26 F CA -0.672 57.312 58.000 -0.027 0.000 1.116 26 F CB 1.225 40.210 39.000 -0.024 0.000 1.166 26 F HN 0.737 nan 8.300 nan 0.000 0.511 27 E N 1.484 121.779 120.200 0.158 0.000 2.086 27 E HA -0.284 4.066 4.350 0.000 0.000 0.200 27 E C 1.048 177.673 176.600 0.043 0.000 1.012 27 E CA 1.970 58.409 56.400 0.065 0.000 0.812 27 E CB 0.039 29.767 29.700 0.047 0.000 0.743 27 E HN 0.586 nan 8.360 nan 0.000 0.453 28 N N -0.274 118.460 118.700 0.057 0.000 2.336 28 N HA 0.041 4.782 4.740 0.000 0.000 0.189 28 N C -0.855 174.666 175.510 0.019 0.000 1.113 28 N CA 0.256 53.317 53.050 0.018 0.000 0.858 28 N CB 1.346 39.834 38.487 0.002 0.000 0.970 28 N HN -0.041 nan 8.380 nan 0.000 0.471 29 V N 0.366 120.317 119.914 0.062 0.000 2.443 29 V HA 0.482 4.602 4.120 0.000 0.000 0.293 29 V C 0.616 176.741 176.094 0.051 0.000 1.021 29 V CA -1.375 60.973 62.300 0.081 0.000 0.848 29 V CB 1.371 33.311 31.823 0.195 0.000 0.998 29 V HN 0.078 nan 8.190 nan 0.000 0.424 30 G N 2.347 111.150 108.800 0.004 0.000 2.313 30 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 30 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 30 G C 0.438 175.399 174.900 0.102 0.000 1.281 30 G CA 0.059 45.165 45.100 0.011 0.000 0.917 30 G HN 0.804 nan 8.290 nan 0.000 0.501 31 Q N 1.642 121.499 119.800 0.095 0.000 2.089 31 Q HA 0.128 4.468 4.340 0.000 0.000 0.195 31 Q C 0.393 176.474 176.000 0.135 0.000 0.963 31 Q CA 0.802 56.657 55.803 0.087 0.000 0.834 31 Q CB 0.073 28.818 28.738 0.012 0.000 0.906 31 Q HN 0.639 nan 8.270 nan 0.000 0.452 32 I N 0.112 120.791 120.570 0.181 0.000 2.656 32 I HA 0.490 4.660 4.170 0.000 0.000 0.292 32 I C -1.261 175.013 176.117 0.263 0.000 1.144 32 I CA -0.931 60.491 61.300 0.203 0.000 1.038 32 I CB 2.300 40.406 38.000 0.176 0.000 1.244 32 I HN -0.026 nan 8.210 nan 0.000 0.420 33 A N 5.483 128.436 122.820 0.222 0.000 2.371 33 A HA 0.874 5.194 4.320 0.000 0.000 0.311 33 A C -1.190 176.429 177.584 0.059 0.000 1.068 33 A CA -0.569 51.504 52.037 0.061 0.000 0.744 33 A CB 1.765 20.787 19.000 0.038 0.000 1.239 33 A HN 0.397 nan 8.150 nan 0.000 0.435 34 V N 2.007 121.886 119.914 -0.059 0.000 2.448 34 V HA 0.709 4.829 4.120 0.000 0.000 0.295 34 V C -0.618 175.446 176.094 -0.050 0.000 1.025 34 V CA -0.538 61.758 62.300 -0.006 0.000 0.859 34 V CB 1.410 33.221 31.823 -0.020 0.000 0.988 34 V HN 1.002 nan 8.190 nan 0.000 0.431 35 V N 5.072 125.003 119.914 0.028 0.000 2.655 35 V HA 0.463 4.583 4.120 0.000 0.000 0.301 35 V C -0.002 176.119 176.094 0.044 0.000 1.082 35 V CA -0.486 61.817 62.300 0.005 0.000 0.899 35 V CB 1.439 33.250 31.823 -0.021 0.000 1.014 35 V HN 1.046 nan 8.190 nan 0.000 0.429 36 N N 4.899 123.606 118.700 0.012 0.000 2.725 36 N HA -0.187 4.553 4.740 0.000 0.000 0.251 36 N C 0.956 176.479 175.510 0.021 0.000 1.031 36 N CA 0.932 53.992 53.050 0.017 0.000 0.720 36 N CB -0.989 37.514 38.487 0.027 0.000 0.930 36 N HN 1.843 nan 8.380 nan 0.000 0.543 37 G N -1.789 107.015 108.800 0.008 0.000 2.148 37 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 37 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 37 G C -0.009 174.892 174.900 0.001 0.000 0.981 37 G CA 0.736 45.834 45.100 -0.003 0.000 0.670 37 G HN 0.341 nan 8.290 nan 0.000 0.528 38 M N -0.016 119.601 119.600 0.029 0.000 2.528 38 M HA 0.653 5.133 4.480 0.000 0.000 0.321 38 M C -0.047 176.274 176.300 0.035 0.000 1.153 38 M CA -1.066 54.240 55.300 0.010 0.000 0.951 38 M CB 1.961 34.580 32.600 0.031 0.000 1.705 38 M HN -0.019 nan 8.290 nan 0.000 0.451 39 V N 2.819 122.704 119.914 -0.048 0.000 2.495 39 V HA 0.482 4.603 4.120 0.000 0.000 0.298 39 V C -1.188 174.855 176.094 -0.084 0.000 1.031 39 V CA -0.689 61.622 62.300 0.017 0.000 0.871 39 V CB 1.464 33.299 31.823 0.020 0.000 0.988 39 V HN 0.700 nan 8.190 nan 0.000 0.432 40 Y N 4.224 124.557 120.300 0.055 0.000 2.409 40 Y HA 0.714 5.264 4.550 0.000 0.000 0.339 40 Y C 0.001 175.960 175.900 0.098 0.000 1.033 40 Y CA -0.806 57.340 58.100 0.077 0.000 1.094 40 Y CB 1.863 40.369 38.460 0.076 0.000 1.210 40 Y HN 0.402 nan 8.280 nan 0.000 0.456 41 L N 2.125 123.488 121.223 0.233 0.000 2.346 41 L HA 0.670 5.010 4.340 0.000 0.000 0.274 41 L C 0.660 177.643 176.870 0.189 0.000 1.007 41 L CA -1.050 53.904 54.840 0.189 0.000 0.818 41 L CB 1.771 43.916 42.059 0.143 0.000 1.284 41 L HN 0.806 nan 8.230 nan 0.000 0.424 42 G N 0.578 109.482 108.800 0.172 0.000 2.634 42 G HA2 0.366 4.326 3.960 0.000 0.000 0.255 42 G HA3 0.366 4.326 3.960 0.000 0.000 0.255 42 G C 0.286 175.278 174.900 0.153 0.000 1.205 42 G CA -0.150 45.045 45.100 0.158 0.000 0.884 42 G HN 0.768 nan 8.290 nan 0.000 0.549 43 G N -0.785 108.101 108.800 0.143 0.000 2.353 43 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 43 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 43 G C 0.187 175.181 174.900 0.156 0.000 1.295 43 G CA 0.474 45.650 45.100 0.127 0.000 0.884 43 G HN 0.693 nan 8.290 nan 0.000 0.537 44 S N 0.297 116.064 115.700 0.112 0.000 2.482 44 S HA 0.713 5.183 4.470 0.000 0.000 0.303 44 S C -0.016 174.620 174.600 0.060 0.000 1.091 44 S CA -0.301 57.962 58.200 0.105 0.000 1.057 44 S CB 1.186 64.409 63.200 0.039 0.000 1.031 44 S HN 1.301 nan 8.310 nan 0.000 0.485 45 V N 1.533 121.505 119.914 0.097 0.000 3.167 45 V HA 0.866 4.986 4.120 0.000 0.000 0.310 45 V C 0.610 176.732 176.094 0.045 0.000 1.207 45 V CA -0.639 61.691 62.300 0.051 0.000 1.059 45 V CB 1.143 32.984 31.823 0.029 0.000 1.079 45 V HN 0.894 nan 8.190 nan 0.000 0.446 46 G N 0.818 109.632 108.800 0.024 0.000 3.455 46 G HA2 0.444 4.404 3.960 0.000 0.000 0.250 46 G HA3 0.444 4.404 3.960 0.000 0.000 0.250 46 G C -0.100 174.731 174.900 -0.114 0.000 1.071 46 G CA 0.003 45.102 45.100 -0.002 0.000 1.812 46 G HN 0.569 nan 8.290 nan 0.000 0.643 47 I N 1.289 121.813 120.570 -0.078 0.000 2.404 47 I HA 0.235 4.405 4.170 0.000 0.000 0.293 47 I C -0.325 175.688 176.117 -0.173 0.000 0.992 47 I CA -1.149 60.080 61.300 -0.119 0.000 1.149 47 I CB 1.921 39.976 38.000 0.091 0.000 1.315 47 I HN 0.247 nan 8.210 nan 0.000 0.446 48 D N 4.266 124.510 120.400 -0.261 0.000 2.433 48 D HA 0.049 4.689 4.640 0.000 0.000 0.255 48 D C 1.150 177.394 176.300 -0.092 0.000 1.226 48 D CA -0.594 53.318 54.000 -0.147 0.000 1.015 48 D CB 0.580 41.337 40.800 -0.072 0.000 1.091 48 D HN 0.320 nan 8.370 nan 0.000 0.527 49 K N -1.060 119.302 120.400 -0.063 0.000 2.152 49 K HA -0.177 4.143 4.320 0.000 0.000 0.206 49 K C 1.867 178.427 176.600 -0.067 0.000 1.048 49 K CA 1.526 57.768 56.287 -0.075 0.000 0.933 49 K CB -1.840 30.628 32.500 -0.053 0.000 0.721 49 K HN 0.604 nan 8.250 nan 0.000 0.447 50 S N -0.724 114.953 115.700 -0.038 0.000 2.522 50 S HA 0.287 4.757 4.470 0.000 0.000 0.227 50 S C 1.771 176.357 174.600 -0.023 0.000 0.986 50 S CA 0.508 58.694 58.200 -0.024 0.000 0.929 50 S CB -0.376 62.825 63.200 -0.000 0.000 0.769 50 S HN 1.491 nan 8.310 nan 0.000 0.529 51 G N 0.259 109.038 108.800 -0.035 0.000 2.144 51 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 51 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 51 G C 0.018 174.923 174.900 0.009 0.000 0.988 51 G CA -0.007 45.089 45.100 -0.008 0.000 0.659 51 G HN 0.585 nan 8.290 nan 0.000 0.522 52 T N 1.481 116.028 114.554 -0.012 0.000 2.749 52 T HA 0.501 4.851 4.350 0.000 0.000 0.295 52 T C 0.238 174.904 174.700 -0.057 0.000 0.936 52 T CA -0.266 61.837 62.100 0.004 0.000 1.060 52 T CB 1.862 70.762 68.868 0.054 0.000 0.904 52 T HN 0.563 nan 8.240 nan 0.000 0.500 53 L N 6.020 127.237 121.223 -0.008 0.000 2.361 53 L HA 0.246 4.586 4.340 0.000 0.000 0.278 53 L C 0.146 177.057 176.870 0.067 0.000 1.113 53 L CA -0.138 54.691 54.840 -0.018 0.000 0.849 53 L CB -0.162 41.907 42.059 0.017 0.000 1.155 53 L HN 0.578 nan 8.230 nan 0.000 0.452 54 H N 3.875 122.971 119.070 0.044 0.000 2.690 54 H HA 0.345 4.901 4.556 0.000 0.000 0.365 54 H C 0.190 175.541 175.328 0.038 0.000 1.142 54 H CA 0.165 56.237 56.048 0.040 0.000 1.417 54 H CB 0.340 30.129 29.762 0.045 0.000 1.446 54 H HN 0.673 nan 8.280 nan 0.000 0.599 55 K N 0.941 121.438 120.400 0.163 0.000 2.201 55 K HA 0.564 4.884 4.320 0.000 0.000 0.278 55 K C 0.674 177.324 176.600 0.083 0.000 1.027 55 K CA -0.252 56.091 56.287 0.093 0.000 0.909 55 K CB 0.153 32.688 32.500 0.059 0.000 1.062 55 K HN 1.092 nan 8.250 nan 0.000 0.465 56 G N 0.477 109.323 108.800 0.077 0.000 2.692 56 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 56 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 56 G C 0.272 175.230 174.900 0.096 0.000 1.243 56 G CA 0.000 45.144 45.100 0.073 0.000 0.782 56 G HN 1.558 nan 8.290 nan 0.000 0.625 57 L N 0.730 122.012 121.223 0.098 0.000 2.017 57 L HA 0.072 4.413 4.340 0.000 0.000 0.208 57 L C 2.563 179.531 176.870 0.165 0.000 1.073 57 L CA 3.162 58.081 54.840 0.132 0.000 0.745 57 L CB -0.610 41.529 42.059 0.134 0.000 0.894 57 L HN 0.938 nan 8.230 nan 0.000 0.432 58 E N -0.933 119.348 120.200 0.135 0.000 2.051 58 E HA -0.235 4.115 4.350 0.000 0.000 0.192 58 E C 1.942 178.624 176.600 0.136 0.000 0.991 58 E CA 1.360 57.838 56.400 0.131 0.000 0.799 58 E CB -0.056 29.695 29.700 0.086 0.000 0.748 58 E HN 0.490 nan 8.360 nan 0.000 0.449 59 E N 0.526 120.796 120.200 0.116 0.000 2.106 59 E HA -0.191 4.159 4.350 0.000 0.000 0.192 59 E C 2.147 178.884 176.600 0.228 0.000 0.984 59 E CA 0.974 57.452 56.400 0.130 0.000 0.806 59 E CB -0.177 29.554 29.700 0.051 0.000 0.750 59 E HN 0.473 nan 8.360 nan 0.000 0.458 60 Q N -0.037 119.886 119.800 0.204 0.000 2.084 60 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 60 Q C 2.166 178.274 176.000 0.180 0.000 0.978 60 Q CA 1.626 57.535 55.803 0.178 0.000 0.844 60 Q CB -0.119 28.700 28.738 0.134 0.000 0.898 60 Q HN 0.222 nan 8.270 nan 0.000 0.426 61 T N 0.698 115.394 114.554 0.236 0.000 2.674 61 T HA -0.123 4.227 4.350 0.000 0.000 0.265 61 T C 1.760 176.656 174.700 0.327 0.000 1.039 61 T CA 1.083 63.383 62.100 0.334 0.000 1.150 61 T CB -0.133 68.991 68.868 0.427 0.000 0.864 61 T HN 0.245 nan 8.240 nan 0.000 0.427 62 R N 0.651 121.300 120.500 0.249 0.000 2.081 62 R HA -0.104 4.236 4.340 0.000 0.000 0.235 62 R C 2.664 179.081 176.300 0.194 0.000 1.131 62 R CA 1.381 57.607 56.100 0.209 0.000 0.960 62 R CB -0.278 30.102 30.300 0.133 0.000 0.856 62 R HN 0.286 nan 8.270 nan 0.000 0.436 63 Q N 0.366 120.281 119.800 0.191 0.000 2.119 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 63 Q C 1.750 177.796 176.000 0.078 0.000 0.972 63 Q CA 2.020 57.912 55.803 0.148 0.000 0.847 63 Q CB -0.216 28.616 28.738 0.157 0.000 0.903 63 Q HN 0.172 nan 8.270 nan 0.000 0.433 64 T N 0.019 114.601 114.554 0.046 0.000 2.684 64 T HA -0.118 4.232 4.350 0.000 0.000 0.267 64 T C 1.142 175.766 174.700 -0.127 0.000 1.036 64 T CA 1.573 63.624 62.100 -0.081 0.000 1.148 64 T CB -0.388 68.364 68.868 -0.194 0.000 0.863 64 T HN 0.262 nan 8.240 nan 0.000 0.436 65 F N 1.159 121.173 119.950 0.107 0.000 2.325 65 F HA 0.085 4.612 4.527 0.000 0.000 0.299 65 F C 2.179 177.989 175.800 0.018 0.000 1.090 65 F CA 0.353 58.389 58.000 0.061 0.000 1.392 65 F CB -0.492 38.509 39.000 0.001 0.000 1.053 65 F HN 0.135 nan 8.300 nan 0.000 0.521 66 D N 0.019 120.519 120.400 0.166 0.000 2.117 66 D HA -0.171 4.469 4.640 0.000 0.000 0.198 66 D C 1.948 178.290 176.300 0.070 0.000 0.982 66 D CA 1.341 55.399 54.000 0.096 0.000 0.828 66 D CB -0.113 40.737 40.800 0.082 0.000 0.967 66 D HN -0.029 nan 8.370 nan 0.000 0.464 67 N N 0.071 118.802 118.700 0.053 0.000 2.069 67 N HA -0.130 4.610 4.740 0.000 0.000 0.191 67 N C 2.023 177.563 175.510 0.049 0.000 1.031 67 N CA 0.775 53.842 53.050 0.028 0.000 0.852 67 N CB -0.336 38.156 38.487 0.009 0.000 1.018 67 N HN 0.358 nan 8.380 nan 0.000 0.423 68 I N 0.892 121.508 120.570 0.076 0.000 2.179 68 I HA -0.250 3.920 4.170 0.000 0.000 0.242 68 I C 2.664 178.855 176.117 0.124 0.000 1.088 68 I CA 0.936 62.306 61.300 0.117 0.000 1.357 68 I CB -0.197 37.913 38.000 0.183 0.000 1.051 68 I HN 0.131 nan 8.210 nan 0.000 0.409 69 R N 1.479 122.050 120.500 0.118 0.000 2.083 69 R HA -0.223 4.117 4.340 0.000 0.000 0.237 69 R C 2.287 178.634 176.300 0.079 0.000 1.137 69 R CA 1.811 57.963 56.100 0.087 0.000 0.951 69 R CB -0.100 30.232 30.300 0.052 0.000 0.851 69 R HN 0.283 nan 8.270 nan 0.000 0.434 70 K N -0.305 120.135 120.400 0.067 0.000 2.057 70 K HA -0.140 4.180 4.320 0.000 0.000 0.207 70 K C 2.279 178.931 176.600 0.087 0.000 1.049 70 K CA 1.665 57.989 56.287 0.063 0.000 0.931 70 K CB -0.183 32.334 32.500 0.028 0.000 0.714 70 K HN 0.282 nan 8.250 nan 0.000 0.440 71 C N 0.998 120.342 119.300 0.072 0.000 2.432 71 C HA -0.085 4.375 4.460 0.000 0.000 0.277 71 C C 2.552 177.629 174.990 0.144 0.000 1.249 71 C CA 0.593 59.667 59.018 0.093 0.000 1.725 71 C CB -0.829 26.955 27.740 0.073 0.000 2.028 71 C HN 0.414 nan 8.230 nan 0.000 0.477 72 L N 0.386 121.680 121.223 0.118 0.000 2.046 72 L HA -0.163 4.177 4.340 0.000 0.000 0.208 72 L C 2.644 179.564 176.870 0.084 0.000 1.077 72 L CA 1.612 56.514 54.840 0.103 0.000 0.747 72 L CB -0.789 41.336 42.059 0.110 0.000 0.896 72 L HN 0.445 nan 8.230 nan 0.000 0.432 73 E N -0.796 119.460 120.200 0.093 0.000 2.110 73 E HA -0.268 4.083 4.350 0.000 0.000 0.193 73 E C 2.024 178.671 176.600 0.079 0.000 0.988 73 E CA 1.261 57.702 56.400 0.068 0.000 0.804 73 E CB -0.164 29.578 29.700 0.071 0.000 0.745 73 E HN 0.421 nan 8.360 nan 0.000 0.458 74 Y N 0.818 121.120 120.300 0.004 0.000 2.274 74 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 74 Y C 1.693 177.590 175.900 -0.005 0.000 1.145 74 Y CA 1.294 59.395 58.100 0.001 0.000 1.203 74 Y CB 0.088 38.553 38.460 0.008 0.000 0.984 74 Y HN -0.065 nan 8.280 nan 0.000 0.533 75 A N 0.068 122.931 122.820 0.071 0.000 2.640 75 A HA 0.190 4.510 4.320 0.000 0.000 0.282 75 A C 0.670 178.216 177.584 -0.064 0.000 1.357 75 A CA 0.423 52.458 52.037 -0.003 0.000 0.946 75 A CB -1.024 18.021 19.000 0.076 0.000 1.065 75 A HN 0.576 nan 8.150 nan 0.000 0.541 76 N N -0.977 117.664 118.700 -0.099 0.000 2.740 76 N HA -0.168 4.572 4.740 0.000 0.000 0.248 76 N C -0.055 175.344 175.510 -0.185 0.000 1.062 76 N CA 1.130 54.101 53.050 -0.131 0.000 0.704 76 N CB -1.412 36.995 38.487 -0.133 0.000 0.968 76 N HN 0.584 nan 8.380 nan 0.000 0.547 77 S N -2.185 113.429 115.700 -0.144 0.000 3.331 77 S HA 0.980 5.450 4.470 0.000 0.000 0.316 77 S C -0.146 174.425 174.600 -0.048 0.000 1.104 77 S CA 0.134 58.216 58.200 -0.196 0.000 0.977 77 S CB 1.533 64.689 63.200 -0.074 0.000 1.370 77 S HN 0.993 nan 8.310 nan 0.000 0.731 78 G N -0.163 108.707 108.800 0.117 0.000 2.356 78 G HA2 0.350 4.310 3.960 0.000 0.000 0.294 78 G HA3 0.350 4.310 3.960 0.000 0.000 0.294 78 G C -0.070 174.967 174.900 0.229 0.000 1.423 78 G CA -0.507 44.708 45.100 0.191 0.000 0.806 78 G HN 0.643 nan 8.290 nan 0.000 0.527 79 L N 0.221 121.534 121.223 0.151 0.000 2.079 79 L HA -0.059 4.282 4.340 0.000 0.000 0.210 79 L C 2.484 179.454 176.870 0.168 0.000 1.081 79 L CA 1.984 56.908 54.840 0.138 0.000 0.752 79 L CB -0.253 41.781 42.059 -0.043 0.000 0.896 79 L HN 0.756 nan 8.230 nan 0.000 0.433 80 D N -1.582 118.878 120.400 0.099 0.000 2.378 80 D HA -0.195 4.445 4.640 0.000 0.000 0.227 80 D C 1.150 177.332 176.300 -0.197 0.000 1.012 80 D CA 0.796 54.770 54.000 -0.042 0.000 0.905 80 D CB -0.202 40.516 40.800 -0.137 0.000 0.895 80 D HN 0.396 nan 8.370 nan 0.000 0.532 81 Y N 0.174 120.504 120.300 0.050 0.000 2.531 81 Y HA 0.347 4.897 4.550 0.000 0.000 0.249 81 Y C 0.874 176.792 175.900 0.030 0.000 1.168 81 Y CA -0.703 57.416 58.100 0.031 0.000 1.226 81 Y CB 0.481 38.952 38.460 0.018 0.000 1.177 81 Y HN -0.169 nan 8.280 nan 0.000 0.527 82 I N 0.337 121.005 120.570 0.164 0.000 2.556 82 I HA -0.049 4.121 4.170 0.000 0.000 0.284 82 I C 0.859 177.002 176.117 0.043 0.000 1.114 82 I CA 0.142 61.510 61.300 0.113 0.000 1.418 82 I CB 1.138 39.233 38.000 0.157 0.000 1.394 82 I HN 0.005 nan 8.210 nan 0.000 0.552 83 V N 3.999 123.921 119.914 0.014 0.000 2.492 83 V HA 0.003 4.123 4.120 0.000 0.000 0.241 83 V C 0.741 176.821 176.094 -0.024 0.000 1.041 83 V CA 0.963 63.257 62.300 -0.011 0.000 1.057 83 V CB 0.404 32.213 31.823 -0.024 0.000 0.711 83 V HN 0.803 nan 8.190 nan 0.000 0.468 84 S N -0.379 115.308 115.700 -0.022 0.000 2.550 84 S HA 0.736 5.206 4.470 0.000 0.000 0.270 84 S C -1.746 172.856 174.600 0.002 0.000 1.145 84 S CA -0.625 57.563 58.200 -0.020 0.000 0.852 84 S CB 1.709 64.898 63.200 -0.018 0.000 1.119 84 S HN 0.385 nan 8.310 nan 0.000 0.465 85 L N 1.183 122.410 121.223 0.008 0.000 2.568 85 L HA 0.742 5.082 4.340 0.000 0.000 0.257 85 L C -1.101 175.766 176.870 -0.006 0.000 1.024 85 L CA -0.746 54.118 54.840 0.040 0.000 0.854 85 L CB 1.428 43.563 42.059 0.126 0.000 1.460 85 L HN 0.654 nan 8.230 nan 0.000 0.409 86 N N 0.669 119.345 118.700 -0.040 0.000 2.269 86 N HA 0.797 5.537 4.740 0.000 0.000 0.304 86 N C -1.426 173.963 175.510 -0.201 0.000 1.072 86 N CA -0.686 52.260 53.050 -0.174 0.000 0.802 86 N CB 2.587 40.896 38.487 -0.297 0.000 1.348 86 N HN 0.519 nan 8.380 nan 0.000 0.484 87 I N 1.947 122.351 120.570 -0.276 0.000 2.406 87 I HA 0.365 4.535 4.170 0.000 0.000 0.290 87 I C -1.115 174.753 176.117 -0.415 0.000 0.999 87 I CA -0.585 60.577 61.300 -0.230 0.000 1.124 87 I CB 1.008 38.943 38.000 -0.108 0.000 1.289 87 I HN 0.323 nan 8.210 nan 0.000 0.441 88 F N 6.478 126.371 119.950 -0.095 0.000 2.402 88 F HA 0.512 5.039 4.527 0.000 0.000 0.355 88 F C -0.095 175.603 175.800 -0.170 0.000 1.123 88 F CA -0.514 57.420 58.000 -0.110 0.000 1.021 88 F CB 1.093 40.048 39.000 -0.076 0.000 1.160 88 F HN 0.127 nan 8.300 nan 0.000 0.451 89 L N 2.076 123.290 121.223 -0.015 0.000 2.334 89 L HA 0.429 4.769 4.340 0.000 0.000 0.275 89 L C 0.628 177.479 176.870 -0.030 0.000 1.036 89 L CA -0.903 53.871 54.840 -0.110 0.000 0.807 89 L CB 1.713 43.649 42.059 -0.205 0.000 1.231 89 L HN 0.543 nan 8.230 nan 0.000 0.438 90 S N 0.064 115.741 115.700 -0.039 0.000 2.560 90 S HA -0.017 4.453 4.470 0.000 0.000 0.284 90 S C 1.410 175.997 174.600 -0.022 0.000 1.327 90 S CA -0.056 58.127 58.200 -0.028 0.000 1.055 90 S CB 0.815 64.001 63.200 -0.024 0.000 0.868 90 S HN 0.801 nan 8.310 nan 0.000 0.506 91 T N 1.595 116.136 114.554 -0.021 0.000 2.929 91 T HA -0.131 4.219 4.350 0.000 0.000 0.271 91 T C 1.879 176.573 174.700 -0.011 0.000 1.085 91 T CA 1.344 63.435 62.100 -0.015 0.000 1.125 91 T CB -0.768 68.089 68.868 -0.019 0.000 0.874 91 T HN 0.733 nan 8.240 nan 0.000 0.494 92 S N 1.112 116.805 115.700 -0.012 0.000 2.481 92 S HA 0.167 4.637 4.470 0.000 0.000 0.231 92 S C 0.843 175.443 174.600 0.001 0.000 0.996 92 S CA -0.228 57.969 58.200 -0.005 0.000 0.942 92 S CB -0.873 62.324 63.200 -0.005 0.000 0.768 92 S HN 0.554 nan 8.310 nan 0.000 0.520 93 L N 3.301 124.523 121.223 -0.000 0.000 2.453 93 L HA 0.238 4.578 4.340 0.000 0.000 0.272 93 L C 1.022 177.899 176.870 0.012 0.000 1.182 93 L CA -0.513 54.332 54.840 0.008 0.000 0.858 93 L CB 0.586 42.646 42.059 0.002 0.000 1.120 93 L HN 0.377 nan 8.230 nan 0.000 0.474 94 S N 0.710 116.422 115.700 0.020 0.000 2.661 94 S HA 0.132 4.602 4.470 0.000 0.000 0.265 94 S C 0.613 175.229 174.600 0.027 0.000 1.225 94 S CA -0.801 57.411 58.200 0.021 0.000 0.986 94 S CB 1.180 64.394 63.200 0.023 0.000 1.008 94 S HN 0.584 nan 8.310 nan 0.000 0.565 95 D N 1.134 121.549 120.400 0.025 0.000 2.144 95 D HA -0.088 4.552 4.640 0.000 0.000 0.200 95 D C 2.329 178.653 176.300 0.041 0.000 0.978 95 D CA 1.833 55.851 54.000 0.029 0.000 0.833 95 D CB -0.684 40.130 40.800 0.023 0.000 0.961 95 D HN 0.695 nan 8.370 nan 0.000 0.470 96 S N 0.618 116.341 115.700 0.039 0.000 2.383 96 S HA -0.138 4.332 4.470 0.000 0.000 0.227 96 S C 1.842 176.479 174.600 0.062 0.000 1.026 96 S CA 0.801 59.028 58.200 0.045 0.000 0.981 96 S CB -0.343 62.879 63.200 0.037 0.000 0.818 96 S HN 0.272 nan 8.310 nan 0.000 0.472 97 E N 1.208 121.446 120.200 0.063 0.000 2.106 97 E HA -0.131 4.219 4.350 0.000 0.000 0.192 97 E C 2.183 178.856 176.600 0.123 0.000 0.984 97 E CA 1.125 57.576 56.400 0.085 0.000 0.806 97 E CB -0.158 29.583 29.700 0.067 0.000 0.750 97 E HN 0.782 nan 8.360 nan 0.000 0.458 98 E N 0.782 121.041 120.200 0.099 0.000 2.110 98 E HA -0.193 4.157 4.350 0.000 0.000 0.193 98 E C 2.008 178.714 176.600 0.178 0.000 0.988 98 E CA 0.971 57.447 56.400 0.125 0.000 0.804 98 E CB -0.035 29.703 29.700 0.063 0.000 0.745 98 E HN 0.214 nan 8.360 nan 0.000 0.458 99 A N 1.193 124.084 122.820 0.119 0.000 1.902 99 A HA -0.200 4.120 4.320 0.000 0.000 0.217 99 A C 2.179 179.831 177.584 0.113 0.000 1.181 99 A CA 1.701 53.799 52.037 0.102 0.000 0.623 99 A CB -0.523 18.517 19.000 0.066 0.000 0.818 99 A HN 0.152 nan 8.150 nan 0.000 0.443 100 R N -0.641 119.932 120.500 0.122 0.000 2.081 100 R HA -0.122 4.218 4.340 0.000 0.000 0.235 100 R C 1.743 178.133 176.300 0.151 0.000 1.131 100 R CA 1.944 58.113 56.100 0.115 0.000 0.960 100 R CB -1.186 29.179 30.300 0.109 0.000 0.856 100 R HN 0.504 nan 8.270 nan 0.000 0.436 101 F N 1.210 121.214 119.950 0.088 0.000 2.095 101 F HA -0.217 4.310 4.527 0.000 0.000 0.298 101 F C 1.608 177.502 175.800 0.156 0.000 1.104 101 F CA 1.999 60.077 58.000 0.131 0.000 1.232 101 F CB -0.422 38.651 39.000 0.121 0.000 0.987 101 F HN 0.109 nan 8.300 nan 0.000 0.475 102 N N 0.547 119.294 118.700 0.078 0.000 2.244 102 N HA -0.189 4.551 4.740 0.000 0.000 0.183 102 N C 1.909 177.407 175.510 -0.019 0.000 1.016 102 N CA 1.296 54.335 53.050 -0.019 0.000 0.866 102 N CB -0.488 38.052 38.487 0.089 0.000 0.980 102 N HN 0.590 nan 8.380 nan 0.000 0.430 103 E N 1.063 121.263 120.200 -0.001 0.000 2.051 103 E HA -0.110 4.240 4.350 0.000 0.000 0.192 103 E C 1.980 178.553 176.600 -0.046 0.000 0.991 103 E CA 0.695 57.091 56.400 -0.006 0.000 0.799 103 E CB 0.006 29.713 29.700 0.011 0.000 0.748 103 E HN 0.251 nan 8.360 nan 0.000 0.449 104 L N -0.037 121.140 121.223 -0.076 0.000 2.083 104 L HA -0.188 4.152 4.340 0.000 0.000 0.209 104 L C 2.527 179.274 176.870 -0.205 0.000 1.083 104 L CA 1.264 56.038 54.840 -0.111 0.000 0.752 104 L CB -0.559 41.464 42.059 -0.061 0.000 0.899 104 L HN 0.270 nan 8.230 nan 0.000 0.433 105 Y N 0.952 120.993 120.300 -0.432 0.000 2.165 105 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 105 Y C 2.728 178.516 175.900 -0.187 0.000 1.155 105 Y CA 1.580 59.426 58.100 -0.422 0.000 1.164 105 Y CB -0.063 38.112 38.460 -0.475 0.000 0.978 105 Y HN -0.014 nan 8.280 nan 0.000 0.513 106 R N 0.025 120.525 120.500 -0.001 0.000 2.189 106 R HA -0.115 4.225 4.340 0.000 0.000 0.218 106 R C 1.997 178.234 176.300 -0.105 0.000 1.074 106 R CA 1.320 57.411 56.100 -0.014 0.000 0.991 106 R CB -0.164 30.152 30.300 0.028 0.000 0.883 106 R HN 0.542 nan 8.270 nan 0.000 0.457 107 E N 0.071 120.182 120.200 -0.149 0.000 2.072 107 E HA -0.123 4.227 4.350 0.000 0.000 0.190 107 E C 1.982 178.420 176.600 -0.270 0.000 0.982 107 E CA 1.156 57.456 56.400 -0.167 0.000 0.803 107 E CB 0.130 29.749 29.700 -0.135 0.000 0.755 107 E HN 0.078 nan 8.360 nan 0.000 0.453 108 V N 0.572 120.222 119.914 -0.440 0.000 2.323 108 V HA -0.166 3.954 4.120 0.000 0.000 0.244 108 V C 0.805 176.382 176.094 -0.862 0.000 1.041 108 V CA 1.282 63.150 62.300 -0.720 0.000 1.025 108 V CB -0.248 30.902 31.823 -1.121 0.000 0.656 108 V HN 0.127 nan 8.190 nan 0.000 0.451 109 F N 0.653 120.293 119.950 -0.517 0.000 2.395 109 F HA 0.264 4.791 4.527 0.000 0.000 0.347 109 F C 1.263 176.920 175.800 -0.237 0.000 1.157 109 F CA -0.622 57.143 58.000 -0.392 0.000 1.272 109 F CB 0.069 38.751 39.000 -0.530 0.000 1.607 109 F HN 0.202 nan 8.300 nan 0.000 0.571 110 C N -1.739 117.504 119.300 -0.094 0.000 2.697 110 C HA 0.377 4.837 4.460 0.000 0.000 0.267 110 C C 0.581 175.551 174.990 -0.034 0.000 1.278 110 C CA -0.528 58.450 59.018 -0.067 0.000 1.708 110 C CB -1.519 26.165 27.740 -0.093 0.000 1.860 110 C HN 0.279 nan 8.230 nan 0.000 0.589 111 V N 2.831 122.735 119.914 -0.017 0.000 2.304 111 V HA 0.267 4.387 4.120 0.000 0.000 0.269 111 V C -1.218 174.879 176.094 0.004 0.000 1.036 111 V CA -0.821 61.472 62.300 -0.012 0.000 0.840 111 V CB 0.947 32.758 31.823 -0.020 0.000 1.036 111 V HN 0.125 nan 8.190 nan 0.000 0.466 112 P HA -0.204 nan 4.420 nan 0.000 0.216 112 P C 1.608 178.909 177.300 0.001 0.000 1.153 112 P CA 1.841 64.946 63.100 0.008 0.000 0.858 112 P CB 0.298 32.000 31.700 0.003 0.000 0.789 113 A N -0.896 121.920 122.820 -0.007 0.000 2.067 113 A HA -0.102 4.218 4.320 0.000 0.000 0.219 113 A C 1.860 179.434 177.584 -0.018 0.000 1.158 113 A CA 2.028 54.057 52.037 -0.012 0.000 0.661 113 A CB -1.521 17.470 19.000 -0.015 0.000 0.801 113 A HN 0.369 nan 8.150 nan 0.000 0.452 114 T N -3.015 111.529 114.554 -0.017 0.000 3.176 114 T HA 0.316 4.666 4.350 0.000 0.000 0.263 114 T C 0.482 175.170 174.700 -0.019 0.000 1.021 114 T CA -0.565 61.521 62.100 -0.024 0.000 0.905 114 T CB -0.249 68.599 68.868 -0.034 0.000 1.057 114 T HN 0.340 nan 8.240 nan 0.000 0.558 115 R N 3.039 123.526 120.500 -0.022 0.000 2.570 115 R HA 0.268 4.609 4.340 0.000 0.000 0.277 115 R C -2.055 174.177 176.300 -0.114 0.000 1.039 115 R CA -1.194 54.861 56.100 -0.075 0.000 1.065 115 R CB 0.085 30.368 30.300 -0.028 0.000 0.964 115 R HN 0.355 nan 8.270 nan 0.000 0.428 116 P HA 0.020 nan 4.420 nan 0.000 0.272 116 P C -0.298 176.944 177.300 -0.096 0.000 1.240 116 P CA -0.473 62.542 63.100 -0.142 0.000 0.791 116 P CB 0.509 32.098 31.700 -0.186 0.000 0.978 117 C N 1.627 120.890 119.300 -0.061 0.000 2.563 117 C HA 0.182 4.642 4.460 0.000 0.000 0.411 117 C C 1.171 176.129 174.990 -0.053 0.000 1.386 117 C CA 0.294 59.284 59.018 -0.048 0.000 1.703 117 C CB -1.511 26.209 27.740 -0.033 0.000 2.596 117 C HN 0.548 nan 8.230 nan 0.000 0.605 118 R N 1.448 121.912 120.500 -0.060 0.000 2.698 118 R HA 0.713 5.053 4.340 0.000 0.000 0.275 118 R C -0.961 175.288 176.300 -0.085 0.000 1.001 118 R CA -0.385 55.669 56.100 -0.076 0.000 0.896 118 R CB 1.641 31.872 30.300 -0.114 0.000 1.218 118 R HN 1.005 nan 8.270 nan 0.000 0.462 119 C N -0.157 119.080 119.300 -0.105 0.000 3.080 119 C HA 0.876 5.336 4.460 0.000 0.000 0.307 119 C C -0.890 174.006 174.990 -0.157 0.000 1.311 119 C CA -1.031 57.917 59.018 -0.117 0.000 1.533 119 C CB 1.045 28.720 27.740 -0.108 0.000 1.970 119 C HN 0.890 nan 8.230 nan 0.000 0.467 120 C N 3.284 122.500 119.300 -0.141 0.000 2.705 120 C HA 0.829 5.289 4.460 0.000 0.000 0.369 120 C C -0.474 174.453 174.990 -0.106 0.000 1.069 120 C CA 0.295 59.221 59.018 -0.153 0.000 1.260 120 C CB 0.103 27.772 27.740 -0.119 0.000 1.764 120 C HN 1.679 nan 8.230 nan 0.000 0.469 121 V N 4.625 124.482 119.914 -0.095 0.000 3.130 121 V HA 0.774 4.894 4.120 0.000 0.000 0.310 121 V C -0.828 175.314 176.094 0.081 0.000 1.158 121 V CA -0.857 61.448 62.300 0.010 0.000 1.029 121 V CB 1.703 33.564 31.823 0.064 0.000 1.057 121 V HN 0.787 nan 8.190 nan 0.000 0.436 122 R N 1.360 121.900 120.500 0.068 0.000 2.490 122 R HA 0.895 5.235 4.340 0.000 0.000 0.278 122 R C -0.061 176.290 176.300 0.085 0.000 1.069 122 R CA 0.250 56.386 56.100 0.060 0.000 1.080 122 R CB 1.064 31.374 30.300 0.017 0.000 1.030 122 R HN 1.392 nan 8.270 nan 0.000 0.491 123 A N 1.244 124.084 122.820 0.034 0.000 2.612 123 A HA 0.274 4.594 4.320 0.000 0.000 0.293 123 A C -1.235 176.288 177.584 -0.102 0.000 1.075 123 A CA -0.704 51.288 52.037 -0.075 0.000 0.680 123 A CB 1.573 20.411 19.000 -0.271 0.000 1.279 123 A HN 0.622 nan 8.150 nan 0.000 0.411 124 Q N 1.603 121.328 119.800 -0.124 0.000 2.344 124 Q HA 0.513 4.853 4.340 0.000 0.000 0.253 124 Q C -1.048 174.868 176.000 -0.141 0.000 1.050 124 Q CA -0.093 55.646 55.803 -0.106 0.000 0.912 124 Q CB 0.019 28.704 28.738 -0.087 0.000 1.258 124 Q HN 0.630 nan 8.270 nan 0.000 0.443 125 L N 2.415 123.567 121.223 -0.118 0.000 2.431 125 L HA 0.323 4.663 4.340 0.000 0.000 0.260 125 L C 0.562 177.369 176.870 -0.106 0.000 1.098 125 L CA -1.003 53.761 54.840 -0.127 0.000 0.800 125 L CB 0.809 42.812 42.059 -0.094 0.000 1.210 125 L HN 0.633 nan 8.230 nan 0.000 0.465 126 Q N 0.183 119.914 119.800 -0.115 0.000 2.492 126 Q HA 0.027 4.367 4.340 0.000 0.000 0.238 126 Q C -0.204 175.749 176.000 -0.080 0.000 1.045 126 Q CA -0.042 55.699 55.803 -0.104 0.000 0.934 126 Q CB 0.376 29.035 28.738 -0.132 0.000 1.276 126 Q HN 0.398 nan 8.270 nan 0.000 0.521 127 E N -0.325 119.835 120.200 -0.067 0.000 2.652 127 E HA -0.080 4.270 4.350 0.000 0.000 0.255 127 E C 0.535 177.112 176.600 -0.038 0.000 0.952 127 E CA 0.925 57.297 56.400 -0.046 0.000 0.947 127 E CB -0.184 29.493 29.700 -0.038 0.000 0.912 127 E HN 0.766 nan 8.360 nan 0.000 0.489 128 G N 3.789 112.574 108.800 -0.025 0.000 2.253 128 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 128 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 128 G C 0.257 175.152 174.900 -0.008 0.000 0.998 128 G CA 0.212 45.306 45.100 -0.011 0.000 0.621 128 G HN 0.507 nan 8.290 nan 0.000 0.524 129 L N 1.069 122.278 121.223 -0.025 0.000 2.360 129 L HA 0.436 4.776 4.340 0.000 0.000 0.276 129 L C 1.751 178.614 176.870 -0.013 0.000 1.121 129 L CA -0.448 54.379 54.840 -0.021 0.000 0.845 129 L CB 0.963 42.994 42.059 -0.046 0.000 1.143 129 L HN 0.113 nan 8.230 nan 0.000 0.452 130 L N 3.894 125.120 121.223 0.005 0.000 2.515 130 L HA 0.269 4.609 4.340 0.000 0.000 0.223 130 L C 0.254 177.115 176.870 -0.014 0.000 1.079 130 L CA 0.255 55.098 54.840 0.005 0.000 0.857 130 L CB 0.725 42.804 42.059 0.033 0.000 1.050 130 L HN 0.436 nan 8.230 nan 0.000 0.476 131 V N -0.265 119.645 119.914 -0.006 0.000 3.012 131 V HA 0.496 4.616 4.120 0.000 0.000 0.307 131 V C -1.880 174.212 176.094 -0.003 0.000 1.166 131 V CA -0.335 61.944 62.300 -0.035 0.000 0.974 131 V CB 2.696 34.510 31.823 -0.015 0.000 1.040 131 V HN 0.205 nan 8.190 nan 0.000 0.428 132 E N 3.391 123.598 120.200 0.013 0.000 2.304 132 E HA 0.673 5.023 4.350 0.000 0.000 0.277 132 E C -2.154 174.478 176.600 0.053 0.000 0.898 132 E CA -0.563 55.865 56.400 0.047 0.000 0.764 132 E CB 2.465 32.220 29.700 0.091 0.000 1.216 132 E HN 0.569 nan 8.360 nan 0.000 0.419 133 V N 4.788 124.711 119.914 0.014 0.000 2.384 133 V HA 0.509 4.629 4.120 0.000 0.000 0.287 133 V C 0.015 176.143 176.094 0.057 0.000 1.020 133 V CA -0.557 61.751 62.300 0.013 0.000 0.850 133 V CB 1.127 32.909 31.823 -0.069 0.000 0.987 133 V HN 0.538 nan 8.190 nan 0.000 0.436 134 V N 1.890 121.839 119.914 0.058 0.000 3.141 134 V HA 0.703 4.823 4.120 0.000 0.000 0.312 134 V C 0.250 176.388 176.094 0.074 0.000 1.157 134 V CA -1.030 61.328 62.300 0.096 0.000 1.041 134 V CB 2.021 33.946 31.823 0.170 0.000 1.071 134 V HN 0.754 nan 8.190 nan 0.000 0.441 135 N N -0.444 118.322 118.700 0.109 0.000 2.721 135 N HA -0.135 4.606 4.740 0.000 0.000 0.249 135 N C -0.131 175.431 175.510 0.086 0.000 1.072 135 N CA 0.999 54.116 53.050 0.113 0.000 0.710 135 N CB -1.238 37.299 38.487 0.082 0.000 0.993 135 N HN 0.811 nan 8.380 nan 0.000 0.547 136 V N 0.871 120.842 119.914 0.096 0.000 2.479 136 V HA 0.144 4.264 4.120 0.000 0.000 0.281 136 V C 0.853 176.947 176.094 -0.001 0.000 1.031 136 V CA -0.076 62.269 62.300 0.075 0.000 1.038 136 V CB 1.351 33.243 31.823 0.115 0.000 0.981 136 V HN 0.030 nan 8.190 nan 0.000 0.478 137 V N 4.690 124.558 119.914 -0.077 0.000 2.487 137 V HA 0.899 5.019 4.120 0.000 0.000 0.298 137 V C 0.145 176.152 176.094 -0.144 0.000 1.028 137 V CA -0.338 61.801 62.300 -0.269 0.000 0.860 137 V CB 1.615 33.233 31.823 -0.342 0.000 0.991 137 V HN 1.017 nan 8.190 nan 0.000 0.427 138 A N 3.403 126.135 122.820 -0.146 0.000 2.539 138 A HA 0.983 5.303 4.320 0.000 0.000 0.296 138 A C -0.313 177.257 177.584 -0.023 0.000 1.073 138 A CA -0.292 51.733 52.037 -0.019 0.000 0.700 138 A CB 1.783 20.816 19.000 0.055 0.000 1.296 138 A HN 1.379 nan 8.150 nan 0.000 0.405 139 A N 0.683 123.539 122.820 0.060 0.000 2.316 139 A HA 0.605 4.925 4.320 0.000 0.000 0.284 139 A C 0.165 177.731 177.584 -0.030 0.000 1.115 139 A CA -0.320 51.746 52.037 0.049 0.000 0.812 139 A CB 0.243 19.320 19.000 0.129 0.000 1.064 139 A HN 0.835 nan 8.150 nan 0.000 0.489 140 Q N 0.769 120.516 119.800 -0.088 0.000 2.306 140 Q HA 0.217 4.557 4.340 0.000 0.000 0.241 140 Q C -0.159 175.654 176.000 -0.312 0.000 0.948 140 Q CA -0.279 55.405 55.803 -0.198 0.000 0.886 140 Q CB 1.028 29.695 28.738 -0.119 0.000 1.227 140 Q HN 0.690 nan 8.270 nan 0.000 0.457 141 K N 0.000 120.119 120.400 -0.468 0.000 2.780 141 K HA 0.000 4.320 4.320 0.000 0.000 0.191 141 K CA 0.000 56.029 56.287 -0.431 0.000 0.838 141 K CB 0.000 32.267 32.500 -0.389 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543