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 2jkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAFVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.496 177.584 -0.146 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 2 D N 1.124 121.332 120.400 -0.319 0.000 2.440 2 D HA 0.686 5.796 4.640 0.784 0.000 0.239 2 D C -0.995 175.092 176.300 -0.356 0.000 1.084 2 D CA 0.453 54.328 54.000 -0.207 0.000 0.843 2 D CB 0.748 41.461 40.800 -0.144 0.000 1.097 2 D HN 0.275 nan 8.370 nan 0.000 0.531 3 F N 0.576 120.477 119.950 -0.082 0.000 2.497 3 F HA 0.459 5.454 4.527 0.780 0.000 0.331 3 F C 0.967 176.674 175.800 -0.154 0.000 1.060 3 F CA -0.799 57.138 58.000 -0.104 0.000 0.989 3 F CB 1.479 40.407 39.000 -0.119 0.000 1.245 3 F HN -0.009 nan 8.300 nan 0.000 0.486 4 E N 0.463 120.693 120.200 0.050 0.000 2.266 4 E HA 0.640 5.461 4.350 0.784 0.000 0.268 4 E C -1.603 174.919 176.600 -0.130 0.000 0.879 4 E CA -0.877 55.457 56.400 -0.110 0.000 0.762 4 E CB 2.918 32.568 29.700 -0.084 0.000 1.199 4 E HN 0.221 nan 8.360 nan 0.000 0.422 5 V N 2.619 122.363 119.914 -0.284 0.000 2.531 5 V HA 0.264 4.854 4.120 0.784 0.000 0.301 5 V C -0.975 175.087 176.094 -0.054 0.000 1.034 5 V CA -0.847 61.388 62.300 -0.109 0.000 0.865 5 V CB 1.429 33.163 31.823 -0.148 0.000 0.995 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 H N 4.124 123.287 119.070 0.155 0.000 2.467 6 H HA 0.636 5.666 4.556 0.790 0.000 0.331 6 H C -0.163 175.245 175.328 0.133 0.000 1.120 6 H CA -0.361 55.770 56.048 0.138 0.000 1.270 6 H CB 1.331 31.138 29.762 0.075 0.000 1.466 6 H HN 0.530 nan 8.280 nan 0.000 0.504 7 M N 4.202 123.894 119.600 0.154 0.000 2.101 7 M HA 0.361 5.312 4.480 0.784 0.000 0.340 7 M C -1.194 174.977 176.300 -0.215 0.000 1.057 7 M CA -0.242 54.963 55.300 -0.158 0.000 0.984 7 M CB 1.005 33.535 32.600 -0.117 0.000 1.560 7 M HN 0.241 nan 8.290 nan 0.000 0.435 8 L N 2.209 123.222 121.223 -0.350 0.000 2.370 8 L HA 0.486 5.297 4.340 0.784 0.000 0.266 8 L C 0.799 177.567 176.870 -0.171 0.000 1.002 8 L CA -0.825 53.917 54.840 -0.164 0.000 0.818 8 L CB 1.946 43.958 42.059 -0.079 0.000 1.325 8 L HN 0.585 nan 8.230 nan 0.000 0.418 9 N N 1.306 120.019 118.700 0.023 0.000 2.309 9 N HA -0.080 5.131 4.740 0.784 0.000 0.182 9 N C -0.168 175.162 175.510 -0.300 0.000 1.018 9 N CA 0.930 53.952 53.050 -0.046 0.000 0.876 9 N CB 0.016 38.501 38.487 -0.003 0.000 0.972 9 N HN 0.581 nan 8.380 nan 0.000 0.434 10 K N -1.715 118.573 120.400 -0.188 0.000 2.575 10 K HA 0.632 5.423 4.320 0.784 0.000 0.279 10 K C -0.719 175.816 176.600 -0.109 0.000 0.969 10 K CA -0.914 55.259 56.287 -0.189 0.000 0.868 10 K CB 1.856 34.240 32.500 -0.192 0.000 1.457 10 K HN -0.041 nan 8.250 nan 0.000 0.426 11 G N 0.003 108.750 108.800 -0.088 0.000 2.634 11 G HA2 0.212 4.643 3.960 0.784 0.000 0.309 11 G HA3 0.212 4.643 3.960 0.784 0.000 0.309 11 G C -0.136 174.741 174.900 -0.038 0.000 1.299 11 G CA -0.145 44.925 45.100 -0.050 0.000 0.798 11 G HN 0.510 nan 8.290 nan 0.000 0.490 12 K N -0.617 119.771 120.400 -0.020 0.000 2.127 12 K HA -0.167 4.623 4.320 0.784 0.000 0.208 12 K C 1.662 178.256 176.600 -0.010 0.000 1.047 12 K CA 2.736 59.016 56.287 -0.013 0.000 0.927 12 K CB -0.780 31.719 32.500 -0.002 0.000 0.716 12 K HN 0.507 nan 8.250 nan 0.000 0.450 13 D N -0.830 119.568 120.400 -0.003 0.000 2.340 13 D HA 0.279 5.389 4.640 0.784 0.000 0.220 13 D C 0.712 177.009 176.300 -0.004 0.000 1.039 13 D CA 1.142 55.147 54.000 0.007 0.000 0.866 13 D CB 0.592 41.410 40.800 0.029 0.000 0.913 13 D HN 0.710 nan 8.370 nan 0.000 0.523 14 G N -0.472 108.310 108.800 -0.030 0.000 2.297 14 G HA2 0.226 4.657 3.960 0.784 0.000 0.209 14 G HA3 0.226 4.657 3.960 0.784 0.000 0.209 14 G C -0.778 174.054 174.900 -0.113 0.000 1.267 14 G CA -0.378 44.689 45.100 -0.055 0.000 1.127 14 G HN 0.393 nan 8.290 nan 0.000 0.498 15 A N -1.114 121.609 122.820 -0.163 0.000 2.304 15 A HA 0.824 5.615 4.320 0.784 0.000 0.301 15 A C 0.109 177.539 177.584 -0.255 0.000 1.132 15 A CA 0.395 52.192 52.037 -0.400 0.000 0.819 15 A CB -0.087 18.539 19.000 -0.623 0.000 1.094 15 A HN 2.029 nan 8.150 nan 0.000 0.492 16 F N -0.642 119.223 119.950 -0.143 0.000 2.448 16 F HA -0.093 4.897 4.527 0.772 0.000 0.366 16 F C 0.215 175.905 175.800 -0.182 0.000 1.110 16 F CA 0.772 58.638 58.000 -0.224 0.000 1.228 16 F CB -2.196 36.654 39.000 -0.250 0.000 1.732 16 F HN 0.941 nan 8.300 nan 0.000 0.795 17 V N -1.154 118.697 119.914 -0.106 0.000 2.876 17 V HA 0.842 5.432 4.120 0.784 0.000 0.312 17 V C -0.192 175.789 176.094 -0.189 0.000 1.085 17 V CA -1.468 60.792 62.300 -0.067 0.000 0.945 17 V CB 2.458 34.280 31.823 -0.003 0.000 1.017 17 V HN 0.182 nan 8.190 nan 0.000 0.428 18 F N 1.230 121.223 119.950 0.073 0.000 2.394 18 F HA 0.647 5.198 4.527 0.040 0.000 0.340 18 F C 0.774 176.631 175.800 0.096 0.000 1.105 18 F CA -0.062 58.003 58.000 0.109 0.000 1.124 18 F CB 1.386 40.484 39.000 0.165 0.000 1.145 18 F HN 0.598 nan 8.300 nan 0.000 0.505 19 E N 4.638 125.011 120.200 0.288 0.000 2.244 19 E HA 0.266 5.086 4.350 0.784 0.000 0.260 19 E C -2.576 174.147 176.600 0.205 0.000 0.884 19 E CA -2.130 54.387 56.400 0.195 0.000 0.777 19 E CB 2.092 31.869 29.700 0.128 0.000 1.197 19 E HN 0.225 nan 8.360 nan 0.000 0.416 20 P HA 0.043 nan 4.420 nan 0.000 0.272 20 P C -0.082 177.300 177.300 0.136 0.000 1.230 20 P CA -0.071 63.094 63.100 0.109 0.000 0.788 20 P CB 1.182 32.918 31.700 0.060 0.000 0.949 21 A N 1.397 124.291 122.820 0.123 0.000 2.178 21 A HA 0.152 4.943 4.320 0.784 0.000 0.211 21 A C 0.885 178.508 177.584 0.065 0.000 1.157 21 A CA 0.712 52.831 52.037 0.138 0.000 0.780 21 A CB -0.531 18.553 19.000 0.139 0.000 0.828 21 A HN 0.663 nan 8.150 nan 0.000 0.476 22 S N -0.972 114.746 115.700 0.030 0.000 2.547 22 S HA 0.721 5.661 4.470 0.784 0.000 0.281 22 S C -1.248 173.319 174.600 -0.055 0.000 1.118 22 S CA -0.663 57.528 58.200 -0.014 0.000 0.947 22 S CB 1.657 64.853 63.200 -0.007 0.000 1.053 22 S HN 0.606 nan 8.310 nan 0.000 0.482 23 L N 1.353 122.506 121.223 -0.118 0.000 2.493 23 L HA 0.747 5.557 4.340 0.784 0.000 0.265 23 L C -0.927 175.781 176.870 -0.270 0.000 0.954 23 L CA -0.285 54.429 54.840 -0.210 0.000 0.844 23 L CB 2.240 44.129 42.059 -0.283 0.000 1.302 23 L HN 0.806 nan 8.230 nan 0.000 0.405 24 K N 4.294 124.526 120.400 -0.280 0.000 2.235 24 K HA 0.899 5.690 4.320 0.784 0.000 0.266 24 K C -0.916 175.430 176.600 -0.424 0.000 0.980 24 K CA 0.043 56.169 56.287 -0.268 0.000 0.849 24 K CB 1.168 33.583 32.500 -0.142 0.000 1.098 24 K HN 0.934 nan 8.250 nan 0.000 0.445 25 V N 0.222 119.896 119.914 -0.400 0.000 3.158 25 V HA 0.975 5.565 4.120 0.784 0.000 0.311 25 V C -0.219 175.805 176.094 -0.116 0.000 1.181 25 V CA -0.796 61.277 62.300 -0.377 0.000 1.054 25 V CB 1.692 33.200 31.823 -0.524 0.000 1.085 25 V HN 1.063 nan 8.190 nan 0.000 0.446 26 A N 1.351 124.177 122.820 0.010 0.000 2.294 26 A HA 0.946 5.737 4.320 0.784 0.000 0.330 26 A C -2.747 174.874 177.584 0.062 0.000 1.133 26 A CA -2.094 49.969 52.037 0.043 0.000 0.836 26 A CB 0.563 19.605 19.000 0.070 0.000 1.190 26 A HN 0.806 nan 8.150 nan 0.000 0.492 27 P HA 0.288 nan 4.420 nan 0.000 0.264 27 P C 0.939 178.289 177.300 0.084 0.000 1.193 27 P CA 1.857 65.010 63.100 0.089 0.000 0.763 27 P CB 0.707 32.455 31.700 0.080 0.000 0.810 28 G N 1.861 110.719 108.800 0.096 0.000 2.213 28 G HA2 -0.181 4.250 3.960 0.784 0.000 0.236 28 G HA3 -0.181 4.250 3.960 0.784 0.000 0.236 28 G C 0.037 174.989 174.900 0.087 0.000 0.991 28 G CA -0.311 44.834 45.100 0.075 0.000 0.629 28 G HN 0.486 nan 8.290 nan 0.000 0.517 29 D N 1.212 121.689 120.400 0.128 0.000 2.357 29 D HA 0.538 5.649 4.640 0.784 0.000 0.242 29 D C 1.045 177.463 176.300 0.197 0.000 1.153 29 D CA 1.136 55.242 54.000 0.177 0.000 0.918 29 D CB 1.184 42.150 40.800 0.277 0.000 1.181 29 D HN 0.511 nan 8.370 nan 0.000 0.435 30 T N -2.619 112.049 114.554 0.189 0.000 2.912 30 T HA 0.668 5.489 4.350 0.784 0.000 0.288 30 T C -0.563 174.258 174.700 0.201 0.000 1.030 30 T CA -0.798 61.390 62.100 0.146 0.000 1.020 30 T CB 1.176 70.057 68.868 0.022 0.000 1.056 30 T HN 0.035 nan 8.240 nan 0.000 0.480 31 V N 2.263 122.270 119.914 0.154 0.000 2.588 31 V HA 0.537 5.128 4.120 0.784 0.000 0.304 31 V C 0.042 176.050 176.094 -0.143 0.000 1.042 31 V CA -0.822 61.470 62.300 -0.014 0.000 0.877 31 V CB 2.018 33.777 31.823 -0.108 0.000 0.996 31 V HN 1.136 nan 8.190 nan 0.000 0.425 32 T N 5.183 119.612 114.554 -0.208 0.000 2.749 32 T HA 0.587 5.408 4.350 0.784 0.000 0.287 32 T C -0.549 173.994 174.700 -0.260 0.000 0.970 32 T CA -0.016 61.999 62.100 -0.141 0.000 0.980 32 T CB 0.305 69.122 68.868 -0.084 0.000 0.924 32 T HN 0.310 nan 8.240 nan 0.000 0.456 33 F N 3.379 123.385 119.950 0.093 0.000 2.404 33 F HA 0.472 5.518 4.527 0.865 0.000 0.358 33 F C 0.499 176.356 175.800 0.095 0.000 1.120 33 F CA -0.891 57.193 58.000 0.139 0.000 1.144 33 F CB 0.406 39.562 39.000 0.259 0.000 1.133 33 F HN 0.346 nan 8.300 nan 0.000 0.495 34 I N 6.283 126.918 120.570 0.108 0.000 2.339 34 I HA 0.266 4.907 4.170 0.784 0.000 0.290 34 I C -2.104 174.098 176.117 0.141 0.000 0.994 34 I CA -2.201 59.121 61.300 0.037 0.000 1.191 34 I CB 1.862 39.727 38.000 -0.225 0.000 1.343 34 I HN 0.312 nan 8.210 nan 0.000 0.458 35 P HA 0.104 nan 4.420 nan 0.000 0.244 35 P C 0.542 177.956 177.300 0.191 0.000 1.769 35 P CA -0.117 63.101 63.100 0.196 0.000 1.102 35 P CB 0.350 32.152 31.700 0.170 0.000 1.937 36 T N -0.135 114.549 114.554 0.216 0.000 2.746 36 T HA -0.051 4.769 4.350 0.784 0.000 0.267 36 T C 0.697 175.489 174.700 0.152 0.000 1.039 36 T CA 1.408 63.623 62.100 0.193 0.000 1.142 36 T CB -0.174 68.808 68.868 0.191 0.000 0.866 36 T HN 0.366 nan 8.240 nan 0.000 0.444 37 D N 0.785 121.302 120.400 0.196 0.000 2.269 37 D HA 0.347 5.457 4.640 0.784 0.000 0.244 37 D C -0.140 176.297 176.300 0.229 0.000 0.992 37 D CA -0.565 53.557 54.000 0.203 0.000 0.894 37 D CB 1.196 42.141 40.800 0.242 0.000 1.248 37 D HN -0.042 nan 8.370 nan 0.000 0.468 38 K N -0.115 120.349 120.400 0.106 0.000 2.168 38 K HA 0.441 5.231 4.320 0.784 0.000 0.258 38 K C 0.977 177.488 176.600 -0.148 0.000 1.010 38 K CA -0.191 56.112 56.287 0.026 0.000 0.929 38 K CB 0.925 33.434 32.500 0.015 0.000 0.998 38 K HN 0.746 nan 8.250 nan 0.000 0.479 39 G N 1.541 110.233 108.800 -0.181 0.000 2.163 39 G HA2 -0.149 4.281 3.960 0.784 0.000 0.213 39 G HA3 -0.149 4.281 3.960 0.784 0.000 0.213 39 G C -0.194 174.483 174.900 -0.372 0.000 0.991 39 G CA -0.287 44.647 45.100 -0.277 0.000 0.653 39 G HN 0.639 nan 8.290 nan 0.000 0.518 40 H N 0.449 119.569 119.070 0.084 0.000 2.670 40 H HA 0.705 5.720 4.556 0.765 0.000 0.361 40 H C 0.373 175.724 175.328 0.038 0.000 1.169 40 H CA 0.090 56.180 56.048 0.070 0.000 1.198 40 H CB 2.016 31.818 29.762 0.067 0.000 1.700 40 H HN 0.512 nan 8.280 nan 0.000 0.542 41 N N -0.132 118.668 118.700 0.167 0.000 3.278 41 N HA 0.389 5.600 4.740 0.784 0.000 0.307 41 N C -1.562 174.034 175.510 0.144 0.000 1.551 41 N CA -0.716 52.389 53.050 0.091 0.000 0.794 41 N CB 1.937 40.414 38.487 -0.018 0.000 1.770 41 N HN 0.353 nan 8.380 nan 0.000 0.612 42 V N -0.946 118.969 119.914 0.002 0.000 2.760 42 V HA 0.628 5.218 4.120 0.784 0.000 0.309 42 V C -1.398 174.637 176.094 -0.098 0.000 1.077 42 V CA -0.417 61.853 62.300 -0.050 0.000 0.910 42 V CB 1.500 33.083 31.823 -0.400 0.000 1.008 42 V HN 0.915 nan 8.190 nan 0.000 0.424 43 E N 3.367 123.492 120.200 -0.125 0.000 2.321 43 E HA 0.507 5.328 4.350 0.784 0.000 0.278 43 E C -0.639 175.735 176.600 -0.378 0.000 0.902 43 E CA -0.572 55.703 56.400 -0.209 0.000 0.758 43 E CB 2.117 31.708 29.700 -0.182 0.000 1.213 43 E HN 0.869 nan 8.360 nan 0.000 0.426 44 T N 1.688 115.851 114.554 -0.651 0.000 2.940 44 T HA 0.250 5.071 4.350 0.784 0.000 0.309 44 T C 0.754 175.260 174.700 -0.323 0.000 1.056 44 T CA -0.313 61.466 62.100 -0.535 0.000 1.137 44 T CB 0.182 68.692 68.868 -0.596 0.000 0.976 44 T HN 0.363 nan 8.240 nan 0.000 0.547 45 I N 2.370 122.795 120.570 -0.241 0.000 2.471 45 I HA 0.161 4.802 4.170 0.784 0.000 0.286 45 I C 0.535 176.560 176.117 -0.153 0.000 1.079 45 I CA -0.770 60.404 61.300 -0.210 0.000 1.398 45 I CB 0.573 38.493 38.000 -0.134 0.000 1.403 45 I HN 0.467 nan 8.210 nan 0.000 0.530 46 K N 4.629 124.945 120.400 -0.141 0.000 2.416 46 K HA 0.305 5.095 4.320 0.784 0.000 0.283 46 K C 0.847 177.407 176.600 -0.067 0.000 1.037 46 K CA 0.661 56.888 56.287 -0.099 0.000 0.995 46 K CB 0.223 32.673 32.500 -0.083 0.000 0.938 46 K HN 0.864 nan 8.250 nan 0.000 0.475 47 G N 2.412 111.172 108.800 -0.068 0.000 2.176 47 G HA2 -0.264 4.167 3.960 0.784 0.000 0.232 47 G HA3 -0.264 4.167 3.960 0.784 0.000 0.232 47 G C 0.336 175.199 174.900 -0.062 0.000 0.986 47 G CA 0.081 45.149 45.100 -0.054 0.000 0.643 47 G HN 0.531 nan 8.290 nan 0.000 0.522 48 M N 1.024 120.578 119.600 -0.078 0.000 2.876 48 M HA 0.451 5.401 4.480 0.784 0.000 0.367 48 M C 0.377 176.597 176.300 -0.132 0.000 1.242 48 M CA -0.023 55.229 55.300 -0.079 0.000 0.889 48 M CB 0.330 32.903 32.600 -0.044 0.000 1.353 48 M HN 0.454 nan 8.290 nan 0.000 0.511 49 I N -3.126 117.332 120.570 -0.187 0.000 2.892 49 I HA 0.789 5.430 4.170 0.784 0.000 0.306 49 I C -2.790 173.122 176.117 -0.342 0.000 1.078 49 I CA -2.511 58.571 61.300 -0.364 0.000 1.032 49 I CB 1.782 39.605 38.000 -0.296 0.000 1.229 49 I HN -0.134 nan 8.210 nan 0.000 0.435 50 P HA 0.170 nan 4.420 nan 0.000 0.272 50 P C -1.177 176.033 177.300 -0.150 0.000 1.240 50 P CA -0.108 62.830 63.100 -0.269 0.000 0.791 50 P CB 0.326 31.865 31.700 -0.268 0.000 0.978 51 D N 0.202 120.551 120.400 -0.086 0.000 2.493 51 D HA 0.267 5.377 4.640 0.784 0.000 0.240 51 D C 1.607 177.891 176.300 -0.025 0.000 1.142 51 D CA 1.759 55.731 54.000 -0.047 0.000 0.872 51 D CB -0.227 40.555 40.800 -0.030 0.000 1.173 51 D HN 0.686 nan 8.370 nan 0.000 0.467 52 G N 1.130 109.922 108.800 -0.013 0.000 2.199 52 G HA2 -0.199 4.231 3.960 0.784 0.000 0.254 52 G HA3 -0.199 4.231 3.960 0.784 0.000 0.254 52 G C 0.520 175.441 174.900 0.035 0.000 0.982 52 G CA 0.292 45.399 45.100 0.012 0.000 0.632 52 G HN 0.863 nan 8.290 nan 0.000 0.529 53 A N 0.088 122.924 122.820 0.027 0.000 2.371 53 A HA 0.645 5.436 4.320 0.784 0.000 0.257 53 A C 0.355 177.990 177.584 0.085 0.000 1.089 53 A CA 0.068 52.163 52.037 0.096 0.000 0.794 53 A CB 0.382 19.427 19.000 0.075 0.000 1.029 53 A HN 0.480 nan 8.150 nan 0.000 0.488 54 E N 0.691 120.970 120.200 0.131 0.000 2.266 54 E HA 0.469 5.289 4.350 0.784 0.000 0.277 54 E C 0.217 176.890 176.600 0.123 0.000 1.018 54 E CA -0.419 56.044 56.400 0.105 0.000 0.840 54 E CB 1.478 31.242 29.700 0.106 0.000 1.082 54 E HN 0.783 nan 8.360 nan 0.000 0.395 55 A N 2.766 125.613 122.820 0.045 0.000 2.366 55 A HA 0.499 5.289 4.320 0.784 0.000 0.249 55 A C -0.487 177.141 177.584 0.073 0.000 1.084 55 A CA -0.061 51.951 52.037 -0.041 0.000 0.794 55 A CB -0.027 18.930 19.000 -0.072 0.000 1.034 55 A HN 0.547 nan 8.150 nan 0.000 0.491 56 F N -1.634 118.323 119.950 0.011 0.000 2.645 56 F HA 0.815 5.781 4.527 0.730 0.000 0.310 56 F C -0.787 174.976 175.800 -0.061 0.000 1.102 56 F CA -1.207 56.801 58.000 0.012 0.000 0.952 56 F CB 1.800 40.851 39.000 0.085 0.000 1.326 56 F HN 0.605 nan 8.300 nan 0.000 0.456 57 K N 1.910 122.431 120.400 0.200 0.000 2.589 57 K HA 0.506 5.296 4.320 0.784 0.000 0.253 57 K C -1.336 175.141 176.600 -0.205 0.000 0.974 57 K CA -0.394 55.878 56.287 -0.025 0.000 0.835 57 K CB 1.889 34.352 32.500 -0.062 0.000 1.272 57 K HN 1.086 nan 8.250 nan 0.000 0.444 58 S N 2.656 118.079 115.700 -0.462 0.000 2.693 58 S HA 0.469 5.410 4.470 0.784 0.000 0.276 58 S C -0.214 174.224 174.600 -0.269 0.000 1.192 58 S CA -0.791 57.002 58.200 -0.679 0.000 0.994 58 S CB 1.207 63.747 63.200 -1.100 0.000 1.012 58 S HN 0.564 nan 8.310 nan 0.000 0.550 59 K N 0.486 120.784 120.400 -0.169 0.000 2.154 59 K HA 0.370 5.160 4.320 0.784 0.000 0.264 59 K C -0.118 176.455 176.600 -0.045 0.000 1.008 59 K CA -0.710 55.534 56.287 -0.073 0.000 0.937 59 K CB 0.346 32.831 32.500 -0.026 0.000 1.002 59 K HN 0.476 nan 8.250 nan 0.000 0.469 60 I N 3.546 124.097 120.570 -0.032 0.000 2.752 60 I HA -0.165 4.476 4.170 0.784 0.000 0.289 60 I C 0.494 176.619 176.117 0.014 0.000 1.197 60 I CA 0.786 62.078 61.300 -0.014 0.000 1.432 60 I CB -0.307 37.671 38.000 -0.038 0.000 1.359 60 I HN 0.768 nan 8.210 nan 0.000 0.571 61 N N 2.748 121.476 118.700 0.047 0.000 2.909 61 N HA -0.217 4.994 4.740 0.784 0.000 0.242 61 N C 0.405 175.966 175.510 0.084 0.000 0.975 61 N CA 0.960 54.053 53.050 0.071 0.000 0.921 61 N CB -1.009 37.506 38.487 0.046 0.000 1.112 61 N HN 0.767 nan 8.380 nan 0.000 0.581 62 E N 1.094 121.343 120.200 0.081 0.000 2.290 62 E HA 0.131 4.951 4.350 0.784 0.000 0.277 62 E C -0.036 176.666 176.600 0.170 0.000 1.035 62 E CA -0.337 56.129 56.400 0.111 0.000 0.873 62 E CB 0.334 30.093 29.700 0.098 0.000 1.029 62 E HN 0.193 nan 8.360 nan 0.000 0.419 63 N N 4.100 122.896 118.700 0.159 0.000 2.415 63 N HA 0.015 5.225 4.740 0.784 0.000 0.250 63 N C -1.842 173.796 175.510 0.213 0.000 1.127 63 N CA -0.072 53.077 53.050 0.165 0.000 0.945 63 N CB 0.205 38.752 38.487 0.100 0.000 1.196 63 N HN 0.378 nan 8.380 nan 0.000 0.499 64 Y N 3.279 123.644 120.300 0.108 0.000 2.328 64 Y HA 0.340 5.367 4.550 0.796 0.000 0.333 64 Y C -0.562 175.394 175.900 0.094 0.000 0.958 64 Y CA -1.032 57.118 58.100 0.084 0.000 1.167 64 Y CB 0.771 39.288 38.460 0.096 0.000 1.151 64 Y HN 0.310 nan 8.280 nan 0.000 0.470 65 K N 5.725 125.939 120.400 -0.311 0.000 2.213 65 K HA 0.667 5.458 4.320 0.784 0.000 0.270 65 K C -1.916 174.361 176.600 -0.537 0.000 1.002 65 K CA -0.676 55.439 56.287 -0.286 0.000 0.868 65 K CB 1.327 33.716 32.500 -0.184 0.000 1.093 65 K HN 0.546 nan 8.250 nan 0.000 0.454 66 V N 3.537 123.208 119.914 -0.405 0.000 2.789 66 V HA 0.429 5.019 4.120 0.784 0.000 0.311 66 V C -1.121 174.733 176.094 -0.400 0.000 1.073 66 V CA -0.387 61.568 62.300 -0.575 0.000 0.921 66 V CB 2.398 33.639 31.823 -0.971 0.000 1.009 66 V HN 0.896 nan 8.190 nan 0.000 0.426 67 T N 7.145 121.470 114.554 -0.383 0.000 2.767 67 T HA 0.556 5.376 4.350 0.784 0.000 0.288 67 T C -0.749 173.771 174.700 -0.301 0.000 0.963 67 T CA 0.202 62.180 62.100 -0.203 0.000 1.019 67 T CB 0.482 69.281 68.868 -0.116 0.000 0.923 67 T HN 0.401 nan 8.240 nan 0.000 0.468 68 F N 2.534 122.436 119.950 -0.079 0.000 2.385 68 F HA 0.347 5.330 4.527 0.761 0.000 0.360 68 F C 1.700 177.494 175.800 -0.010 0.000 1.122 68 F CA -0.658 57.284 58.000 -0.097 0.000 1.090 68 F CB 1.523 40.386 39.000 -0.229 0.000 1.150 68 F HN 0.705 nan 8.300 nan 0.000 0.472 69 T N -0.454 114.212 114.554 0.188 0.000 3.058 69 T HA 0.382 5.202 4.350 0.784 0.000 0.247 69 T C 0.830 175.641 174.700 0.186 0.000 0.987 69 T CA 0.201 62.392 62.100 0.152 0.000 1.062 69 T CB -0.114 68.809 68.868 0.092 0.000 1.048 69 T HN 0.461 nan 8.240 nan 0.000 0.468 70 A N 4.083 127.057 122.820 0.256 0.000 2.451 70 A HA 0.603 5.394 4.320 0.784 0.000 0.266 70 A C -2.565 175.187 177.584 0.279 0.000 1.119 70 A CA -1.293 50.882 52.037 0.230 0.000 0.786 70 A CB -0.338 18.785 19.000 0.206 0.000 1.061 70 A HN 0.311 nan 8.150 nan 0.000 0.503 71 P HA 0.483 nan 4.420 nan 0.000 0.269 71 P C 0.607 177.979 177.300 0.121 0.000 1.215 71 P CA 0.912 64.103 63.100 0.152 0.000 0.780 71 P CB 0.985 32.736 31.700 0.085 0.000 0.898 72 G N -0.321 108.555 108.800 0.126 0.000 2.359 72 G HA2 0.133 4.564 3.960 0.784 0.000 0.303 72 G HA3 0.133 4.564 3.960 0.784 0.000 0.303 72 G C -1.591 173.366 174.900 0.096 0.000 1.293 72 G CA -0.822 44.303 45.100 0.041 0.000 0.964 72 G HN 0.394 nan 8.290 nan 0.000 0.531 73 V N 0.489 120.408 119.914 0.008 0.000 2.509 73 V HA 0.619 5.209 4.120 0.784 0.000 0.284 73 V C -0.759 175.342 176.094 0.011 0.000 1.047 73 V CA -0.366 61.971 62.300 0.061 0.000 0.952 73 V CB 1.077 32.906 31.823 0.010 0.000 0.988 73 V HN 0.579 nan 8.190 nan 0.000 0.469 74 Y N 1.962 122.252 120.300 -0.017 0.000 2.331 74 Y HA 0.648 5.668 4.550 0.783 0.000 0.334 74 Y C 0.734 176.620 175.900 -0.024 0.000 0.960 74 Y CA -0.842 57.264 58.100 0.010 0.000 1.130 74 Y CB 1.815 40.345 38.460 0.117 0.000 1.164 74 Y HN 0.713 nan 8.280 nan 0.000 0.458 75 G N 2.252 111.098 108.800 0.077 0.000 2.353 75 G HA2 0.527 4.957 3.960 0.784 0.000 0.284 75 G HA3 0.527 4.957 3.960 0.784 0.000 0.284 75 G C -0.647 174.237 174.900 -0.027 0.000 1.172 75 G CA -0.501 44.614 45.100 0.024 0.000 0.854 75 G HN 0.641 nan 8.290 nan 0.000 0.485 76 V N 0.020 119.890 119.914 -0.073 0.000 2.960 76 V HA 0.977 5.567 4.120 0.784 0.000 0.315 76 V C -0.468 175.538 176.094 -0.146 0.000 1.087 76 V CA -1.251 60.938 62.300 -0.184 0.000 0.982 76 V CB 1.901 33.558 31.823 -0.277 0.000 1.039 76 V HN 1.041 nan 8.190 nan 0.000 0.437 77 K N 1.369 121.700 120.400 -0.115 0.000 2.509 77 K HA 0.709 5.500 4.320 0.784 0.000 0.266 77 K C -1.298 175.453 176.600 0.251 0.000 0.987 77 K CA -0.603 55.748 56.287 0.107 0.000 0.868 77 K CB 1.867 34.285 32.500 -0.136 0.000 1.421 77 K HN 0.860 nan 8.250 nan 0.000 0.444 78 C N 2.371 121.919 119.300 0.415 0.000 2.347 78 C HA 0.264 5.195 4.460 0.784 0.000 0.353 78 C C 1.520 176.570 174.990 0.100 0.000 1.273 78 C CA -0.047 59.124 59.018 0.255 0.000 1.861 78 C CB -0.240 27.635 27.740 0.226 0.000 2.420 78 C HN 0.919 nan 8.230 nan 0.000 0.542 79 T N 6.311 120.865 114.554 -0.000 0.000 2.652 79 T HA -0.084 4.737 4.350 0.784 0.000 0.267 79 T C -0.642 174.016 174.700 -0.070 0.000 1.039 79 T CA 2.314 64.377 62.100 -0.062 0.000 1.153 79 T CB -0.934 67.882 68.868 -0.086 0.000 0.863 79 T HN 0.777 nan 8.240 nan 0.000 0.428 80 P HA -0.026 nan 4.420 nan 0.000 0.219 80 P C 0.554 177.639 177.300 -0.358 0.000 1.150 80 P CA 1.320 64.219 63.100 -0.335 0.000 0.814 80 P CB -0.164 31.196 31.700 -0.567 0.000 0.787 81 H N -3.252 115.780 119.070 -0.063 0.000 2.549 81 H HA 0.096 5.106 4.556 0.757 0.000 0.279 81 H C 1.553 176.910 175.328 0.049 0.000 1.018 81 H CA -0.398 55.566 56.048 -0.141 0.000 1.175 81 H CB -0.184 29.414 29.762 -0.273 0.000 1.485 81 H HN -0.029 nan 8.280 nan 0.000 0.543 82 Y N 1.553 121.883 120.300 0.050 0.000 2.114 82 Y HA -0.200 4.821 4.550 0.786 0.000 0.282 82 Y C 2.410 178.344 175.900 0.057 0.000 1.165 82 Y CA 1.879 60.019 58.100 0.066 0.000 1.148 82 Y CB -0.695 37.784 38.460 0.032 0.000 0.972 82 Y HN 0.204 nan 8.280 nan 0.000 0.504 83 G N -0.493 108.302 108.800 -0.008 0.000 2.498 83 G HA2 -0.216 4.214 3.960 0.784 0.000 0.219 83 G HA3 -0.216 4.214 3.960 0.784 0.000 0.219 83 G C 1.345 176.221 174.900 -0.041 0.000 1.119 83 G CA 0.934 45.961 45.100 -0.122 0.000 0.766 83 G HN 0.481 nan 8.290 nan 0.000 0.552 84 M N -0.100 119.523 119.600 0.038 0.000 2.428 84 M HA 0.314 5.265 4.480 0.784 0.000 0.239 84 M C 1.583 177.964 176.300 0.136 0.000 1.121 84 M CA 0.729 56.091 55.300 0.103 0.000 1.019 84 M CB 0.893 33.581 32.600 0.146 0.000 1.485 84 M HN 0.247 nan 8.290 nan 0.000 0.484 85 G N 1.202 110.065 108.800 0.106 0.000 2.148 85 G HA2 -0.240 4.190 3.960 0.784 0.000 0.203 85 G HA3 -0.240 4.190 3.960 0.784 0.000 0.203 85 G C 0.089 175.112 174.900 0.204 0.000 0.993 85 G CA -0.375 44.800 45.100 0.125 0.000 0.661 85 G HN 0.440 nan 8.290 nan 0.000 0.518 86 M N 1.734 121.488 119.600 0.256 0.000 2.557 86 M HA 0.523 5.473 4.480 0.784 0.000 0.328 86 M C 0.414 177.007 176.300 0.488 0.000 1.423 86 M CA -0.263 55.208 55.300 0.286 0.000 1.418 86 M CB 0.168 32.885 32.600 0.195 0.000 1.381 86 M HN 0.662 nan 8.290 nan 0.000 0.467 87 V N 1.360 121.585 119.914 0.518 0.000 3.159 87 V HA 1.107 5.697 4.120 0.784 0.000 0.308 87 V C -0.494 175.791 176.094 0.319 0.000 1.190 87 V CA -0.501 62.052 62.300 0.422 0.000 1.037 87 V CB 1.560 33.552 31.823 0.281 0.000 1.060 87 V HN 0.697 nan 8.190 nan 0.000 0.437 88 G N -0.275 108.544 108.800 0.031 0.000 2.684 88 G HA2 0.695 5.126 3.960 0.784 0.000 0.290 88 G HA3 0.695 5.126 3.960 0.784 0.000 0.290 88 G C -1.937 172.944 174.900 -0.031 0.000 1.425 88 G CA -0.599 44.481 45.100 -0.033 0.000 0.822 88 G HN 1.296 nan 8.290 nan 0.000 0.482 89 V N -0.016 119.891 119.914 -0.012 0.000 2.638 89 V HA 0.584 5.175 4.120 0.784 0.000 0.306 89 V C -0.512 175.555 176.094 -0.046 0.000 1.052 89 V CA -0.709 61.588 62.300 -0.005 0.000 0.885 89 V CB 1.764 33.591 31.823 0.008 0.000 0.999 89 V HN 0.629 nan 8.190 nan 0.000 0.424 90 V N 4.450 124.327 119.914 -0.061 0.000 2.384 90 V HA 0.453 5.043 4.120 0.784 0.000 0.287 90 V C -0.122 175.888 176.094 -0.141 0.000 1.020 90 V CA -0.480 61.683 62.300 -0.227 0.000 0.850 90 V CB 1.544 33.039 31.823 -0.547 0.000 0.987 90 V HN 0.954 nan 8.190 nan 0.000 0.436 91 Q N 3.787 123.494 119.800 -0.155 0.000 2.290 91 Q HA 0.595 5.405 4.340 0.784 0.000 0.259 91 Q C -1.462 174.469 176.000 -0.115 0.000 0.941 91 Q CA -0.474 55.289 55.803 -0.066 0.000 0.912 91 Q CB 1.901 30.604 28.738 -0.058 0.000 1.244 91 Q HN 0.602 nan 8.270 nan 0.000 0.441 92 V N 4.677 124.589 119.914 -0.003 0.000 2.311 92 V HA 0.674 5.264 4.120 0.784 0.000 0.275 92 V C 0.514 176.630 176.094 0.037 0.000 1.022 92 V CA 0.378 62.678 62.300 -0.001 0.000 0.830 92 V CB 0.258 32.152 31.823 0.119 0.000 1.012 92 V HN 1.066 nan 8.190 nan 0.000 0.452 93 G N 4.751 113.553 108.800 0.003 0.000 2.760 93 G HA2 -0.129 4.301 3.960 0.784 0.000 0.246 93 G HA3 -0.129 4.301 3.960 0.784 0.000 0.246 93 G C -0.844 174.060 174.900 0.006 0.000 1.359 93 G CA -0.575 44.534 45.100 0.016 0.000 0.861 93 G HN 0.598 nan 8.290 nan 0.000 0.541 94 D N 0.379 120.785 120.400 0.010 0.000 2.348 94 D HA 0.603 5.713 4.640 0.784 0.000 0.249 94 D C 1.041 177.346 176.300 0.008 0.000 1.110 94 D CA 1.104 55.108 54.000 0.006 0.000 0.967 94 D CB 1.140 41.944 40.800 0.007 0.000 1.139 94 D HN 1.930 nan 8.370 nan 0.000 0.466 95 A N 1.059 123.882 122.820 0.005 0.000 2.362 95 A HA -0.119 4.671 4.320 0.784 0.000 0.290 95 A C -1.995 175.592 177.584 0.005 0.000 1.441 95 A CA -0.425 51.615 52.037 0.004 0.000 0.743 95 A CB -1.808 17.196 19.000 0.005 0.000 1.125 95 A HN 0.348 nan 8.150 nan 0.000 0.378 96 P HA 0.363 nan 4.420 nan 0.000 0.267 96 P C 0.781 178.079 177.300 -0.004 0.000 1.209 96 P CA 0.720 63.823 63.100 0.004 0.000 0.763 96 P CB 1.020 32.722 31.700 0.003 0.000 0.816 97 A N 3.662 126.479 122.820 -0.006 0.000 2.235 97 A HA -0.070 4.721 4.320 0.784 0.000 0.208 97 A C 1.184 178.756 177.584 -0.020 0.000 1.172 97 A CA 0.463 52.493 52.037 -0.011 0.000 0.786 97 A CB -0.732 18.263 19.000 -0.008 0.000 0.804 97 A HN 0.673 nan 8.150 nan 0.000 0.479 98 N N -0.599 118.084 118.700 -0.029 0.000 2.291 98 N HA 0.061 5.272 4.740 0.784 0.000 0.244 98 N C 0.751 176.242 175.510 -0.033 0.000 1.216 98 N CA -0.211 52.815 53.050 -0.040 0.000 0.879 98 N CB -0.145 38.301 38.487 -0.068 0.000 1.167 98 N HN 0.176 nan 8.380 nan 0.000 0.515 99 L N 1.350 122.560 121.223 -0.021 0.000 2.017 99 L HA -0.006 4.804 4.340 0.784 0.000 0.208 99 L C 1.955 178.818 176.870 -0.013 0.000 1.073 99 L CA 1.981 56.812 54.840 -0.015 0.000 0.745 99 L CB -0.393 41.661 42.059 -0.009 0.000 0.894 99 L HN 0.048 nan 8.230 nan 0.000 0.432 100 E N -0.208 119.985 120.200 -0.012 0.000 2.152 100 E HA -0.109 4.711 4.350 0.784 0.000 0.192 100 E C 2.194 178.787 176.600 -0.012 0.000 0.983 100 E CA 1.071 57.465 56.400 -0.009 0.000 0.818 100 E CB -0.439 29.256 29.700 -0.008 0.000 0.758 100 E HN 0.600 nan 8.360 nan 0.000 0.467 101 A N 1.153 123.963 122.820 -0.017 0.000 1.883 101 A HA -0.166 4.625 4.320 0.784 0.000 0.217 101 A C 2.607 180.179 177.584 -0.020 0.000 1.186 101 A CA 1.667 53.691 52.037 -0.021 0.000 0.624 101 A CB -0.780 18.202 19.000 -0.031 0.000 0.822 101 A HN 0.148 nan 8.150 nan 0.000 0.444 102 V N -0.088 119.813 119.914 -0.023 0.000 2.427 102 V HA -0.229 4.362 4.120 0.784 0.000 0.248 102 V C 2.394 178.486 176.094 -0.003 0.000 1.051 102 V CA 2.271 64.561 62.300 -0.017 0.000 1.048 102 V CB -0.609 31.201 31.823 -0.021 0.000 0.666 102 V HN 0.544 nan 8.190 nan 0.000 0.456 103 K N 0.097 120.495 120.400 -0.003 0.000 2.211 103 K HA -0.067 4.724 4.320 0.784 0.000 0.203 103 K C 1.986 178.589 176.600 0.004 0.000 1.050 103 K CA 1.245 57.533 56.287 0.002 0.000 0.945 103 K CB -0.338 32.162 32.500 0.001 0.000 0.732 103 K HN 0.555 nan 8.250 nan 0.000 0.451 104 G N 0.487 109.287 108.800 0.000 0.000 2.838 104 G HA2 0.136 4.566 3.960 0.784 0.000 0.210 104 G HA3 0.136 4.566 3.960 0.784 0.000 0.210 104 G C 0.315 175.217 174.900 0.004 0.000 1.153 104 G CA 0.075 45.175 45.100 0.001 0.000 0.778 104 G HN 0.283 nan 8.290 nan 0.000 0.539 105 A N 0.666 123.490 122.820 0.006 0.000 2.483 105 A HA 0.519 5.309 4.320 0.784 0.000 0.238 105 A C 0.191 177.788 177.584 0.022 0.000 1.070 105 A CA 0.091 52.136 52.037 0.013 0.000 0.770 105 A CB 0.469 19.477 19.000 0.015 0.000 1.008 105 A HN 0.103 nan 8.150 nan 0.000 0.497 106 K N 2.427 122.842 120.400 0.026 0.000 2.159 106 K HA 0.476 5.267 4.320 0.784 0.000 0.266 106 K C -0.653 175.975 176.600 0.046 0.000 0.975 106 K CA -0.391 55.911 56.287 0.025 0.000 0.865 106 K CB 1.207 33.716 32.500 0.015 0.000 1.087 106 K HN 0.788 nan 8.250 nan 0.000 0.446 107 N N 1.651 120.362 118.700 0.019 0.000 2.610 107 N HA 0.397 5.608 4.740 0.784 0.000 0.264 107 N C -2.781 172.654 175.510 -0.125 0.000 1.348 107 N CA -1.438 51.604 53.050 -0.013 0.000 0.819 107 N CB 1.706 40.212 38.487 0.032 0.000 1.521 107 N HN 0.153 nan 8.380 nan 0.000 0.497 108 P HA -0.039 nan 4.420 nan 0.000 0.266 108 P C 0.935 178.144 177.300 -0.151 0.000 1.193 108 P CA 0.006 62.955 63.100 -0.251 0.000 0.770 108 P CB 0.806 32.259 31.700 -0.411 0.000 0.836 109 K N 3.100 123.446 120.400 -0.090 0.000 2.059 109 K HA -0.241 4.549 4.320 0.784 0.000 0.212 109 K C 1.620 178.198 176.600 -0.037 0.000 1.050 109 K CA 2.120 58.378 56.287 -0.049 0.000 0.927 109 K CB -0.804 31.678 32.500 -0.031 0.000 0.714 109 K HN 0.479 nan 8.250 nan 0.000 0.447 110 K N -0.492 119.884 120.400 -0.040 0.000 2.097 110 K HA 0.076 4.866 4.320 0.784 0.000 0.205 110 K C 2.436 179.036 176.600 0.001 0.000 1.050 110 K CA 1.179 57.461 56.287 -0.007 0.000 0.938 110 K CB -0.330 32.176 32.500 0.011 0.000 0.718 110 K HN 0.388 nan 8.250 nan 0.000 0.442 111 A N 1.064 123.857 122.820 -0.046 0.000 1.898 111 A HA -0.213 4.578 4.320 0.784 0.000 0.216 111 A C 2.167 179.766 177.584 0.025 0.000 1.181 111 A CA 1.393 53.427 52.037 -0.003 0.000 0.620 111 A CB -0.414 18.519 19.000 -0.113 0.000 0.819 111 A HN 0.192 nan 8.150 nan 0.000 0.442 112 Q N 0.069 119.865 119.800 -0.007 0.000 2.124 112 Q HA -0.130 4.681 4.340 0.784 0.000 0.202 112 Q C 2.042 178.055 176.000 0.022 0.000 0.977 112 Q CA 2.111 57.921 55.803 0.012 0.000 0.850 112 Q CB -0.375 28.361 28.738 -0.003 0.000 0.901 112 Q HN 0.614 nan 8.270 nan 0.000 0.429 113 E N -0.320 119.891 120.200 0.018 0.000 2.051 113 E HA -0.162 4.658 4.350 0.784 0.000 0.192 113 E C 2.085 178.706 176.600 0.036 0.000 0.991 113 E CA 1.503 57.917 56.400 0.023 0.000 0.799 113 E CB -0.282 29.430 29.700 0.020 0.000 0.748 113 E HN 0.512 nan 8.360 nan 0.000 0.449 114 R N -0.365 120.166 120.500 0.051 0.000 2.115 114 R HA 0.106 4.916 4.340 0.784 0.000 0.226 114 R C 2.662 179.003 176.300 0.069 0.000 1.100 114 R CA 0.863 57.004 56.100 0.068 0.000 0.980 114 R CB -0.355 30.002 30.300 0.095 0.000 0.875 114 R HN 0.270 nan 8.270 nan 0.000 0.445 115 L N 0.700 121.965 121.223 0.069 0.000 2.046 115 L HA -0.209 4.602 4.340 0.784 0.000 0.208 115 L C 1.706 178.601 176.870 0.041 0.000 1.077 115 L CA 1.237 56.114 54.840 0.061 0.000 0.747 115 L CB -0.385 41.713 42.059 0.066 0.000 0.896 115 L HN 0.101 nan 8.230 nan 0.000 0.432 116 D N 0.051 120.472 120.400 0.034 0.000 2.117 116 D HA -0.161 4.949 4.640 0.784 0.000 0.197 116 D C 2.218 178.532 176.300 0.023 0.000 0.987 116 D CA 1.509 55.523 54.000 0.024 0.000 0.829 116 D CB -0.080 40.731 40.800 0.020 0.000 0.961 116 D HN 0.320 nan 8.370 nan 0.000 0.460 117 A N 0.786 123.623 122.820 0.028 0.000 1.898 117 A HA 0.009 4.799 4.320 0.784 0.000 0.216 117 A C 2.279 179.879 177.584 0.027 0.000 1.181 117 A CA 2.059 54.112 52.037 0.026 0.000 0.620 117 A CB -0.676 18.343 19.000 0.031 0.000 0.819 117 A HN 0.228 nan 8.150 nan 0.000 0.442 118 A N -0.320 122.520 122.820 0.034 0.000 1.930 118 A HA 0.015 4.806 4.320 0.784 0.000 0.217 118 A C 2.148 179.742 177.584 0.016 0.000 1.175 118 A CA 1.389 53.444 52.037 0.029 0.000 0.627 118 A CB -0.557 18.467 19.000 0.040 0.000 0.815 118 A HN 0.458 nan 8.150 nan 0.000 0.443 119 L N -0.758 120.475 121.223 0.017 0.000 2.046 119 L HA -0.183 4.628 4.340 0.784 0.000 0.208 119 L C 3.091 179.965 176.870 0.006 0.000 1.077 119 L CA 1.046 55.892 54.840 0.009 0.000 0.747 119 L CB -0.512 41.554 42.059 0.011 0.000 0.896 119 L HN 0.426 nan 8.230 nan 0.000 0.432 120 A N 0.022 122.848 122.820 0.009 0.000 1.902 120 A HA -0.178 4.612 4.320 0.784 0.000 0.217 120 A C 2.503 180.090 177.584 0.005 0.000 1.181 120 A CA 1.730 53.771 52.037 0.007 0.000 0.623 120 A CB -0.721 18.285 19.000 0.009 0.000 0.818 120 A HN 0.400 nan 8.150 nan 0.000 0.443 121 A N -0.577 122.247 122.820 0.007 0.000 2.015 121 A HA 0.052 4.843 4.320 0.784 0.000 0.219 121 A C 1.981 179.563 177.584 -0.002 0.000 1.163 121 A CA 1.279 53.319 52.037 0.005 0.000 0.646 121 A CB -0.492 18.513 19.000 0.009 0.000 0.806 121 A HN 0.468 nan 8.150 nan 0.000 0.448 122 L N -1.280 119.940 121.223 -0.006 0.000 2.552 122 L HA 0.139 4.949 4.340 0.784 0.000 0.227 122 L C 1.576 178.440 176.870 -0.010 0.000 1.146 122 L CA 0.607 55.438 54.840 -0.014 0.000 0.858 122 L CB -0.160 41.887 42.059 -0.019 0.000 0.969 122 L HN 0.583 nan 8.230 nan 0.000 0.451 123 G N -0.131 108.666 108.800 -0.004 0.000 2.142 123 G HA2 -0.224 4.206 3.960 0.784 0.000 0.225 123 G HA3 -0.224 4.206 3.960 0.784 0.000 0.225 123 G C -0.015 174.884 174.900 -0.002 0.000 1.015 123 G CA -0.226 44.873 45.100 -0.003 0.000 0.716 123 G HN 0.319 nan 8.290 nan 0.000 0.508 124 N N 0.000 118.699 118.700 -0.002 0.000 1.763 124 N HA 0.000 5.210 4.740 0.784 0.000 0.220 124 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 124 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667