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 2i5r_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMRRVEKVII VEGRSDKQKV AAVLNEPVVI VCTNGTISDA RLEELADELE DATA SEQUENCE GYDVYLLADA DEAGEKLRRQ FRRMFPEAEH LYIDRAYREV AAAPIWHLAQ DATA SEQUENCE VLLRARFDVR IESLM 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.004 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1 M N 1.745 121.348 119.600 0.005 0.000 2.277 1 M HA 0.528 5.008 4.480 -0.001 0.000 0.350 1 M C -0.295 176.008 176.300 0.005 0.000 1.180 1 M CA -0.301 55.004 55.300 0.007 0.000 1.103 1 M CB 0.968 33.575 32.600 0.011 0.000 1.577 1 M HN 0.501 nan 8.290 nan 0.000 0.459 2 R N 2.721 123.224 120.500 0.005 0.000 2.573 2 R HA 0.430 4.770 4.340 -0.001 0.000 0.272 2 R C -0.426 175.877 176.300 0.004 0.000 1.009 2 R CA -0.854 55.246 56.100 0.000 0.000 1.059 2 R CB 0.952 31.250 30.300 -0.004 0.000 1.112 2 R HN 0.692 nan 8.270 nan 0.000 0.517 3 R N 0.350 120.847 120.500 -0.005 0.000 2.643 3 R HA 0.127 4.467 4.340 -0.001 0.000 0.270 3 R C -0.662 175.642 176.300 0.007 0.000 1.061 3 R CA -0.419 55.680 56.100 -0.002 0.000 1.107 3 R CB 0.359 30.643 30.300 -0.027 0.000 0.999 3 R HN 0.181 nan 8.270 nan 0.000 0.460 4 V N 2.770 122.709 119.914 0.042 0.000 2.432 4 V HA 0.078 4.197 4.120 -0.001 0.000 0.271 4 V C 0.706 176.854 176.094 0.090 0.000 1.046 4 V CA 0.158 62.509 62.300 0.086 0.000 0.945 4 V CB 0.942 32.843 31.823 0.130 0.000 0.992 4 V HN 0.956 nan 8.190 nan 0.000 0.471 5 E N 2.796 123.036 120.200 0.067 0.000 2.676 5 E HA 0.195 4.545 4.350 -0.001 0.000 0.225 5 E C -0.125 176.598 176.600 0.205 0.000 0.944 5 E CA -0.191 56.206 56.400 -0.006 0.000 1.156 5 E CB 0.939 30.544 29.700 -0.158 0.000 1.117 5 E HN 0.597 nan 8.360 nan 0.000 0.523 6 K N 1.341 121.886 120.400 0.242 0.000 2.138 6 K HA 0.533 4.853 4.320 -0.001 0.000 0.263 6 K C -0.739 176.076 176.600 0.358 0.000 0.965 6 K CA -0.526 55.946 56.287 0.308 0.000 0.868 6 K CB 2.725 35.370 32.500 0.242 0.000 1.083 6 K HN -0.206 nan 8.250 nan 0.000 0.443 7 V N 4.140 124.285 119.914 0.385 0.000 2.686 7 V HA 0.427 4.547 4.120 -0.001 0.000 0.306 7 V C -0.628 175.632 176.094 0.276 0.000 1.065 7 V CA -0.832 61.623 62.300 0.259 0.000 0.894 7 V CB 1.734 33.655 31.823 0.164 0.000 1.004 7 V HN 0.647 nan 8.190 nan 0.000 0.424 8 I N 5.226 125.874 120.570 0.131 0.000 2.404 8 I HA 0.528 4.698 4.170 -0.001 0.000 0.293 8 I C -0.638 175.460 176.117 -0.032 0.000 0.992 8 I CA -0.433 60.882 61.300 0.024 0.000 1.149 8 I CB 1.862 39.770 38.000 -0.153 0.000 1.315 8 I HN 0.429 nan 8.210 nan 0.000 0.446 9 I N 6.959 127.477 120.570 -0.087 0.000 2.377 9 I HA 0.490 4.660 4.170 -0.001 0.000 0.293 9 I C -0.201 175.806 176.117 -0.182 0.000 0.987 9 I CA -0.763 60.473 61.300 -0.106 0.000 1.185 9 I CB 1.719 39.662 38.000 -0.096 0.000 1.341 9 I HN 0.322 nan 8.210 nan 0.000 0.455 10 V N 1.709 121.549 119.914 -0.123 0.000 3.141 10 V HA 0.516 4.636 4.120 -0.001 0.000 0.312 10 V C 0.303 176.350 176.094 -0.078 0.000 1.157 10 V CA -0.532 61.692 62.300 -0.126 0.000 1.041 10 V CB 1.881 33.639 31.823 -0.108 0.000 1.071 10 V HN 0.773 nan 8.190 nan 0.000 0.441 11 E N 1.444 121.602 120.200 -0.069 0.000 2.086 11 E HA 0.321 4.670 4.350 -0.001 0.000 0.190 11 E C 0.916 177.505 176.600 -0.018 0.000 0.975 11 E CA 1.016 57.398 56.400 -0.031 0.000 0.813 11 E CB 0.210 29.893 29.700 -0.028 0.000 0.768 11 E HN 0.954 nan 8.360 nan 0.000 0.457 12 G N -0.293 108.490 108.800 -0.029 0.000 2.533 12 G HA2 0.263 4.223 3.960 -0.001 0.000 0.304 12 G HA3 0.263 4.223 3.960 -0.001 0.000 0.304 12 G C -0.164 174.719 174.900 -0.027 0.000 1.263 12 G CA -0.613 44.474 45.100 -0.022 0.000 0.964 12 G HN -0.072 nan 8.290 nan 0.000 0.479 13 R N 0.084 120.572 120.500 -0.020 0.000 2.081 13 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 13 R C 2.418 178.700 176.300 -0.029 0.000 1.131 13 R CA 2.058 58.145 56.100 -0.022 0.000 0.960 13 R CB -0.248 30.043 30.300 -0.016 0.000 0.856 13 R HN 0.476 nan 8.270 nan 0.000 0.436 14 S N 0.842 116.525 115.700 -0.029 0.000 2.382 14 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 14 S C 1.199 175.771 174.600 -0.047 0.000 1.027 14 S CA 1.417 59.596 58.200 -0.034 0.000 0.991 14 S CB -0.258 62.925 63.200 -0.029 0.000 0.823 14 S HN 0.403 nan 8.310 nan 0.000 0.469 15 D N 1.310 121.680 120.400 -0.051 0.000 2.123 15 D HA -0.118 4.521 4.640 -0.001 0.000 0.196 15 D C 1.858 178.111 176.300 -0.080 0.000 0.992 15 D CA 1.091 55.049 54.000 -0.070 0.000 0.833 15 D CB -0.251 40.505 40.800 -0.072 0.000 0.954 15 D HN 0.408 nan 8.370 nan 0.000 0.455 16 K N 0.576 120.936 120.400 -0.066 0.000 2.026 16 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 16 K C 2.094 178.656 176.600 -0.064 0.000 1.048 16 K CA 1.139 57.386 56.287 -0.066 0.000 0.929 16 K CB 0.044 32.516 32.500 -0.047 0.000 0.713 16 K HN 0.086 nan 8.250 nan 0.000 0.439 17 Q N 0.356 120.125 119.800 -0.052 0.000 2.096 17 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 17 Q C 2.124 178.089 176.000 -0.058 0.000 0.982 17 Q CA 1.750 57.526 55.803 -0.047 0.000 0.850 17 Q CB -0.058 28.658 28.738 -0.037 0.000 0.901 17 Q HN 0.260 nan 8.270 nan 0.000 0.422 18 K N 0.213 120.572 120.400 -0.068 0.000 2.025 18 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 18 K C 2.011 178.550 176.600 -0.102 0.000 1.049 18 K CA 0.948 57.187 56.287 -0.081 0.000 0.933 18 K CB 0.074 32.522 32.500 -0.088 0.000 0.714 18 K HN -0.005 nan 8.250 nan 0.000 0.438 19 V N 1.180 121.022 119.914 -0.121 0.000 2.343 19 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 19 V C 2.318 178.330 176.094 -0.138 0.000 1.051 19 V CA 2.018 64.222 62.300 -0.159 0.000 1.036 19 V CB -0.653 31.056 31.823 -0.190 0.000 0.654 19 V HN 0.471 nan 8.190 nan 0.000 0.451 20 A N 0.002 122.761 122.820 -0.101 0.000 1.940 20 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 20 A C 2.384 179.931 177.584 -0.061 0.000 1.176 20 A CA 2.152 54.145 52.037 -0.074 0.000 0.631 20 A CB -0.736 18.233 19.000 -0.051 0.000 0.814 20 A HN 0.607 nan 8.150 nan 0.000 0.446 21 A N -1.023 121.761 122.820 -0.061 0.000 2.015 21 A HA 0.096 4.416 4.320 -0.001 0.000 0.219 21 A C 2.030 179.587 177.584 -0.046 0.000 1.163 21 A CA 1.676 53.685 52.037 -0.046 0.000 0.646 21 A CB -0.448 18.525 19.000 -0.044 0.000 0.806 21 A HN 0.405 nan 8.150 nan 0.000 0.448 22 V N -0.247 119.626 119.914 -0.067 0.000 3.174 22 V HA 0.129 4.248 4.120 -0.001 0.000 0.254 22 V C 0.914 176.976 176.094 -0.053 0.000 1.120 22 V CA 0.204 62.467 62.300 -0.062 0.000 1.114 22 V CB -0.403 31.363 31.823 -0.095 0.000 0.756 22 V HN 0.423 nan 8.190 nan 0.000 0.467 23 L N 0.922 122.108 121.223 -0.061 0.000 2.397 23 L HA 0.216 4.555 4.340 -0.001 0.000 0.271 23 L C 0.969 177.838 176.870 -0.001 0.000 1.148 23 L CA 0.210 55.029 54.840 -0.035 0.000 0.825 23 L CB 0.295 42.327 42.059 -0.045 0.000 1.117 23 L HN 0.103 nan 8.230 nan 0.000 0.456 24 N N 1.021 119.734 118.700 0.022 0.000 2.235 24 N HA 0.063 4.803 4.740 -0.001 0.000 0.231 24 N C -0.794 174.737 175.510 0.035 0.000 1.177 24 N CA -0.211 52.854 53.050 0.024 0.000 0.874 24 N CB 0.587 39.087 38.487 0.022 0.000 1.097 24 N HN 0.729 nan 8.380 nan 0.000 0.518 25 E N -0.930 119.301 120.200 0.052 0.000 2.393 25 E HA 0.513 4.863 4.350 -0.001 0.000 0.273 25 E C -2.851 173.789 176.600 0.066 0.000 0.918 25 E CA -2.156 54.278 56.400 0.058 0.000 0.773 25 E CB 1.410 31.151 29.700 0.067 0.000 1.275 25 E HN -0.084 nan 8.360 nan 0.000 0.451 26 P HA 0.133 nan 4.420 nan 0.000 0.271 26 P C -0.795 176.563 177.300 0.097 0.000 1.226 26 P CA -0.274 62.864 63.100 0.064 0.000 0.765 26 P CB 0.849 32.582 31.700 0.054 0.000 0.835 27 V N 4.188 124.159 119.914 0.095 0.000 2.760 27 V HA 0.181 4.300 4.120 -0.001 0.000 0.309 27 V C 0.159 176.307 176.094 0.090 0.000 1.077 27 V CA -0.948 61.432 62.300 0.134 0.000 0.910 27 V CB 2.594 34.511 31.823 0.156 0.000 1.008 27 V HN 0.240 nan 8.190 nan 0.000 0.424 28 V N 5.833 125.813 119.914 0.110 0.000 2.508 28 V HA 0.334 4.454 4.120 -0.001 0.000 0.281 28 V C -0.019 176.100 176.094 0.041 0.000 1.041 28 V CA 0.167 62.505 62.300 0.064 0.000 1.016 28 V CB 0.875 32.728 31.823 0.050 0.000 0.984 28 V HN 0.613 nan 8.190 nan 0.000 0.478 29 I N 5.603 126.179 120.570 0.010 0.000 2.362 29 I HA 0.417 4.587 4.170 -0.001 0.000 0.289 29 I C -0.447 175.666 176.117 -0.007 0.000 0.994 29 I CA -0.602 60.690 61.300 -0.013 0.000 1.158 29 I CB 1.853 39.827 38.000 -0.042 0.000 1.315 29 I HN 0.261 nan 8.210 nan 0.000 0.451 30 V N 5.581 125.495 119.914 0.000 0.000 2.398 30 V HA 0.338 4.457 4.120 -0.001 0.000 0.286 30 V C -0.004 176.095 176.094 0.008 0.000 1.026 30 V CA -0.635 61.674 62.300 0.015 0.000 0.868 30 V CB 1.464 33.317 31.823 0.049 0.000 0.982 30 V HN 0.955 nan 8.190 nan 0.000 0.443 31 C N 2.121 121.426 119.300 0.008 0.000 2.382 31 C HA 0.647 5.106 4.460 -0.001 0.000 0.327 31 C C 1.624 176.629 174.990 0.026 0.000 1.250 31 C CA 0.141 59.161 59.018 0.004 0.000 1.707 31 C CB 0.702 28.436 27.740 -0.010 0.000 2.272 31 C HN 0.969 nan 8.230 nan 0.000 0.506 32 T N -0.893 113.684 114.554 0.037 0.000 3.081 32 T HA 0.048 4.398 4.350 -0.001 0.000 0.255 32 T C 0.666 175.390 174.700 0.040 0.000 1.113 32 T CA 0.514 62.651 62.100 0.062 0.000 1.082 32 T CB -0.648 68.283 68.868 0.105 0.000 0.939 32 T HN 0.896 nan 8.240 nan 0.000 0.506 33 N N 1.813 120.526 118.700 0.022 0.000 2.738 33 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 33 N C 0.809 176.330 175.510 0.019 0.000 1.047 33 N CA 1.288 54.347 53.050 0.015 0.000 0.707 33 N CB -1.562 36.932 38.487 0.013 0.000 0.937 33 N HN 1.093 nan 8.380 nan 0.000 0.545 34 G N -1.454 107.359 108.800 0.022 0.000 2.603 34 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.245 34 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.245 34 G C -0.004 174.922 174.900 0.043 0.000 1.195 34 G CA 0.548 45.664 45.100 0.027 0.000 0.953 34 G HN 1.067 nan 8.290 nan 0.000 0.566 35 T N -0.428 114.151 114.554 0.042 0.000 2.898 35 T HA 0.585 4.935 4.350 -0.001 0.000 0.301 35 T C 0.314 175.047 174.700 0.054 0.000 1.049 35 T CA 0.519 62.651 62.100 0.053 0.000 1.095 35 T CB 1.897 70.789 68.868 0.040 0.000 0.976 35 T HN 1.514 nan 8.240 nan 0.000 0.539 36 I N 1.447 122.056 120.570 0.064 0.000 2.582 36 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 36 I C 0.217 176.346 176.117 0.020 0.000 1.066 36 I CA -0.808 60.521 61.300 0.047 0.000 1.053 36 I CB 2.123 40.168 38.000 0.075 0.000 1.241 36 I HN 1.029 nan 8.210 nan 0.000 0.421 37 S N 3.958 119.659 115.700 0.002 0.000 2.579 37 S HA 0.113 4.582 4.470 -0.001 0.000 0.275 37 S C 0.579 175.158 174.600 -0.035 0.000 1.345 37 S CA -0.293 57.900 58.200 -0.012 0.000 1.031 37 S CB 1.120 64.311 63.200 -0.014 0.000 0.892 37 S HN 0.689 nan 8.310 nan 0.000 0.529 38 D N 1.959 122.336 120.400 -0.037 0.000 2.123 38 D HA -0.058 4.582 4.640 -0.001 0.000 0.196 38 D C 2.241 178.497 176.300 -0.073 0.000 0.992 38 D CA 1.859 55.824 54.000 -0.059 0.000 0.833 38 D CB -0.914 39.860 40.800 -0.043 0.000 0.954 38 D HN 0.721 nan 8.370 nan 0.000 0.455 39 A N 0.850 123.637 122.820 -0.056 0.000 1.865 39 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 39 A C 2.211 179.752 177.584 -0.072 0.000 1.191 39 A CA 1.916 53.918 52.037 -0.058 0.000 0.623 39 A CB -0.620 18.355 19.000 -0.041 0.000 0.826 39 A HN 0.150 nan 8.150 nan 0.000 0.444 40 R N -0.650 119.814 120.500 -0.060 0.000 2.096 40 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 40 R C 2.080 178.323 176.300 -0.095 0.000 1.127 40 R CA 1.387 57.450 56.100 -0.061 0.000 0.968 40 R CB -0.345 29.934 30.300 -0.035 0.000 0.861 40 R HN 0.551 nan 8.270 nan 0.000 0.440 41 L N 0.384 121.534 121.223 -0.122 0.000 2.056 41 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 41 L C 2.545 179.252 176.870 -0.271 0.000 1.078 41 L CA 1.641 56.359 54.840 -0.203 0.000 0.749 41 L CB -0.436 41.466 42.059 -0.261 0.000 0.901 41 L HN 0.407 nan 8.230 nan 0.000 0.433 42 E N 0.193 120.266 120.200 -0.212 0.000 2.058 42 E HA -0.318 4.031 4.350 -0.001 0.000 0.194 42 E C 2.015 178.482 176.600 -0.221 0.000 0.997 42 E CA 1.664 57.933 56.400 -0.218 0.000 0.801 42 E CB -0.002 29.614 29.700 -0.141 0.000 0.746 42 E HN 0.433 nan 8.360 nan 0.000 0.450 43 E N 0.048 120.151 120.200 -0.162 0.000 2.085 43 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 43 E C 2.247 178.750 176.600 -0.161 0.000 0.994 43 E CA 1.111 57.431 56.400 -0.134 0.000 0.801 43 E CB -0.098 29.547 29.700 -0.091 0.000 0.743 43 E HN 0.262 nan 8.360 nan 0.000 0.453 44 L N 0.713 121.828 121.223 -0.180 0.000 2.017 44 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 44 L C 2.316 178.983 176.870 -0.338 0.000 1.073 44 L CA 2.131 56.867 54.840 -0.174 0.000 0.745 44 L CB -0.662 41.349 42.059 -0.080 0.000 0.894 44 L HN 0.190 nan 8.230 nan 0.000 0.432 45 A N -0.751 121.660 122.820 -0.683 0.000 1.883 45 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 45 A C 2.019 179.309 177.584 -0.489 0.000 1.186 45 A CA 2.051 53.400 52.037 -1.147 0.000 0.624 45 A CB -0.938 17.275 19.000 -1.311 0.000 0.822 45 A HN 0.536 nan 8.150 nan 0.000 0.444 46 D N -0.344 119.872 120.400 -0.307 0.000 2.104 46 D HA -0.149 4.491 4.640 -0.001 0.000 0.194 46 D C 1.932 178.173 176.300 -0.098 0.000 0.994 46 D CA 1.604 55.509 54.000 -0.159 0.000 0.830 46 D CB -0.412 40.315 40.800 -0.123 0.000 0.959 46 D HN 0.673 nan 8.370 nan 0.000 0.452 47 E N -0.186 119.947 120.200 -0.112 0.000 2.150 47 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 47 E C 1.629 178.194 176.600 -0.058 0.000 0.985 47 E CA 0.362 56.718 56.400 -0.072 0.000 0.814 47 E CB 0.059 29.703 29.700 -0.094 0.000 0.752 47 E HN 0.272 nan 8.360 nan 0.000 0.466 48 L N 1.316 122.496 121.223 -0.071 0.000 2.629 48 L HA 0.101 4.441 4.340 -0.001 0.000 0.230 48 L C 0.488 177.510 176.870 0.253 0.000 1.151 48 L CA -0.397 54.447 54.840 0.006 0.000 0.924 48 L CB 0.007 42.115 42.059 0.082 0.000 1.137 48 L HN -0.026 nan 8.230 nan 0.000 0.457 49 E N 1.243 121.540 120.200 0.161 0.000 2.480 49 E HA 0.173 4.523 4.350 -0.001 0.000 0.258 49 E C 1.179 177.913 176.600 0.223 0.000 0.984 49 E CA 0.976 57.469 56.400 0.155 0.000 0.930 49 E CB 0.340 30.084 29.700 0.072 0.000 0.936 49 E HN 0.347 nan 8.360 nan 0.000 0.466 50 G N 3.198 112.097 108.800 0.165 0.000 2.195 50 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.246 50 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.246 50 G C -0.091 174.812 174.900 0.005 0.000 0.984 50 G CA 0.222 45.359 45.100 0.062 0.000 0.633 50 G HN 0.494 nan 8.290 nan 0.000 0.525 51 Y N 0.626 120.962 120.300 0.061 0.000 2.326 51 Y HA 0.536 5.085 4.550 -0.001 0.000 0.324 51 Y C 0.452 176.379 175.900 0.046 0.000 1.291 51 Y CA -0.217 57.922 58.100 0.066 0.000 1.348 51 Y CB 1.020 39.538 38.460 0.097 0.000 1.294 51 Y HN 0.056 nan 8.280 nan 0.000 0.525 52 D N 1.534 122.047 120.400 0.188 0.000 2.428 52 D HA 0.313 4.952 4.640 -0.001 0.000 0.221 52 D C -1.369 174.970 176.300 0.065 0.000 1.123 52 D CA -0.062 53.975 54.000 0.062 0.000 0.869 52 D CB 0.379 41.227 40.800 0.080 0.000 1.032 52 D HN 0.180 nan 8.370 nan 0.000 0.506 53 V N 4.589 124.422 119.914 -0.137 0.000 2.483 53 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 53 V C -0.558 175.254 176.094 -0.470 0.000 1.035 53 V CA -0.617 61.604 62.300 -0.132 0.000 0.896 53 V CB 1.073 32.826 31.823 -0.116 0.000 0.986 53 V HN 0.380 nan 8.190 nan 0.000 0.447 54 Y N 3.670 123.918 120.300 -0.087 0.000 2.512 54 Y HA 0.713 5.263 4.550 -0.000 0.000 0.348 54 Y C -0.508 175.203 175.900 -0.315 0.000 0.990 54 Y CA -0.950 57.056 58.100 -0.157 0.000 1.033 54 Y CB 2.135 40.590 38.460 -0.009 0.000 1.259 54 Y HN 0.516 nan 8.280 nan 0.000 0.461 55 L N 4.178 125.195 121.223 -0.344 0.000 2.325 55 L HA 0.663 5.002 4.340 -0.001 0.000 0.281 55 L C -1.865 174.733 176.870 -0.453 0.000 1.004 55 L CA -0.775 53.722 54.840 -0.571 0.000 0.823 55 L CB 1.381 42.800 42.059 -1.066 0.000 1.236 55 L HN 0.609 nan 8.230 nan 0.000 0.415 56 L N 5.774 126.788 121.223 -0.347 0.000 2.345 56 L HA 0.917 5.256 4.340 -0.001 0.000 0.274 56 L C -0.680 176.055 176.870 -0.225 0.000 0.999 56 L CA -0.017 54.658 54.840 -0.275 0.000 0.849 56 L CB 0.974 42.892 42.059 -0.234 0.000 1.220 56 L HN 0.767 nan 8.230 nan 0.000 0.422 57 A N 3.143 125.849 122.820 -0.189 0.000 2.350 57 A HA 0.742 5.062 4.320 -0.001 0.000 0.318 57 A C -0.770 176.793 177.584 -0.034 0.000 1.132 57 A CA -0.781 51.189 52.037 -0.112 0.000 0.811 57 A CB 0.707 19.645 19.000 -0.103 0.000 1.313 57 A HN 0.633 nan 8.150 nan 0.000 0.454 58 D N 0.766 121.159 120.400 -0.012 0.000 2.378 58 D HA 0.362 5.002 4.640 -0.001 0.000 0.238 58 D C 0.547 176.879 176.300 0.053 0.000 1.180 58 D CA 0.802 54.814 54.000 0.020 0.000 0.895 58 D CB 0.762 41.570 40.800 0.014 0.000 1.192 58 D HN 0.609 nan 8.370 nan 0.000 0.438 59 A N 1.898 124.757 122.820 0.064 0.000 3.063 59 A HA 0.348 4.668 4.320 -0.001 0.000 0.263 59 A C -0.493 177.117 177.584 0.043 0.000 1.736 59 A CA -0.297 51.780 52.037 0.067 0.000 1.408 59 A CB -0.771 18.267 19.000 0.064 0.000 1.108 59 A HN 0.509 nan 8.150 nan 0.000 0.621 60 D N -2.009 118.416 120.400 0.041 0.000 2.677 60 D HA 0.164 4.803 4.640 -0.001 0.000 0.298 60 D C 0.765 177.085 176.300 0.034 0.000 1.250 60 D CA -0.064 53.955 54.000 0.030 0.000 0.888 60 D CB 0.019 40.833 40.800 0.023 0.000 1.397 60 D HN 0.215 nan 8.370 nan 0.000 0.461 61 E N -0.062 120.155 120.200 0.028 0.000 2.110 61 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 61 E C 1.673 178.295 176.600 0.037 0.000 0.988 61 E CA 1.331 57.750 56.400 0.031 0.000 0.804 61 E CB -0.342 29.373 29.700 0.025 0.000 0.745 61 E HN 0.413 nan 8.360 nan 0.000 0.458 62 A N 1.537 124.376 122.820 0.032 0.000 1.930 62 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 62 A C 2.521 180.128 177.584 0.039 0.000 1.175 62 A CA 1.508 53.566 52.037 0.034 0.000 0.627 62 A CB -1.178 17.837 19.000 0.026 0.000 0.815 62 A HN 0.440 nan 8.150 nan 0.000 0.443 63 G N -0.348 108.472 108.800 0.034 0.000 2.418 63 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 63 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 63 G C 1.454 176.388 174.900 0.057 0.000 1.158 63 G CA 1.325 46.444 45.100 0.032 0.000 0.771 63 G HN 0.558 nan 8.290 nan 0.000 0.545 64 E N 0.863 121.104 120.200 0.069 0.000 2.110 64 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 64 E C 2.372 179.028 176.600 0.093 0.000 0.988 64 E CA 1.154 57.607 56.400 0.087 0.000 0.804 64 E CB -0.205 29.537 29.700 0.070 0.000 0.745 64 E HN 0.424 nan 8.360 nan 0.000 0.458 65 K N -0.311 120.137 120.400 0.079 0.000 2.057 65 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 65 K C 2.083 178.758 176.600 0.124 0.000 1.049 65 K CA 1.186 57.525 56.287 0.087 0.000 0.931 65 K CB -0.261 32.279 32.500 0.067 0.000 0.714 65 K HN 0.145 nan 8.250 nan 0.000 0.440 66 L N 1.684 122.983 121.223 0.127 0.000 2.017 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 66 L C 2.176 179.208 176.870 0.270 0.000 1.073 66 L CA 1.608 56.563 54.840 0.191 0.000 0.745 66 L CB -0.272 41.843 42.059 0.093 0.000 0.894 66 L HN 0.049 nan 8.230 nan 0.000 0.432 67 R N -1.005 119.607 120.500 0.188 0.000 2.091 67 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 67 R C 2.363 178.861 176.300 0.332 0.000 1.136 67 R CA 1.491 57.779 56.100 0.314 0.000 0.959 67 R CB -0.403 30.071 30.300 0.290 0.000 0.856 67 R HN 0.386 nan 8.270 nan 0.000 0.437 68 R N 0.580 121.206 120.500 0.209 0.000 2.083 68 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 68 R C 2.382 178.788 176.300 0.177 0.000 1.137 68 R CA 1.602 57.795 56.100 0.155 0.000 0.951 68 R CB -0.335 30.029 30.300 0.106 0.000 0.851 68 R HN 0.391 nan 8.270 nan 0.000 0.434 69 Q N -0.251 119.672 119.800 0.206 0.000 2.084 69 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 69 Q C 1.805 177.902 176.000 0.161 0.000 0.978 69 Q CA 1.536 57.434 55.803 0.158 0.000 0.844 69 Q CB -0.024 28.804 28.738 0.151 0.000 0.898 69 Q HN 0.207 nan 8.270 nan 0.000 0.426 70 F N 0.444 120.476 119.950 0.137 0.000 2.186 70 F HA -0.075 4.452 4.527 0.000 0.000 0.299 70 F C 2.393 178.311 175.800 0.197 0.000 1.090 70 F CA 1.136 59.238 58.000 0.169 0.000 1.307 70 F CB -0.079 38.969 39.000 0.080 0.000 1.019 70 F HN 0.017 nan 8.300 nan 0.000 0.489 71 R N -0.324 120.387 120.500 0.352 0.000 2.120 71 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 71 R C 2.292 178.675 176.300 0.139 0.000 1.123 71 R CA 1.397 57.621 56.100 0.206 0.000 0.975 71 R CB -0.336 30.024 30.300 0.100 0.000 0.866 71 R HN 0.278 nan 8.270 nan 0.000 0.446 72 R N -0.024 120.547 120.500 0.118 0.000 2.066 72 R HA 0.033 4.372 4.340 -0.001 0.000 0.224 72 R C 1.797 178.128 176.300 0.051 0.000 1.122 72 R CA 0.908 57.050 56.100 0.069 0.000 0.974 72 R CB 0.238 30.568 30.300 0.050 0.000 0.871 72 R HN 0.045 nan 8.270 nan 0.000 0.435 73 M N -0.821 118.800 119.600 0.035 0.000 2.516 73 M HA 0.152 4.631 4.480 -0.001 0.000 0.259 73 M C -0.085 176.228 176.300 0.022 0.000 1.146 73 M CA 0.532 55.818 55.300 -0.024 0.000 1.122 73 M CB 0.418 32.950 32.600 -0.113 0.000 1.341 73 M HN 0.035 nan 8.290 nan 0.000 0.478 74 F N 2.424 122.319 119.950 -0.093 0.000 2.627 74 F HA 0.418 4.945 4.527 -0.000 0.000 0.344 74 F C -2.104 173.747 175.800 0.084 0.000 1.505 74 F CA -2.963 55.007 58.000 -0.051 0.000 1.111 74 F CB 0.476 39.357 39.000 -0.197 0.000 1.585 74 F HN -0.090 nan 8.300 nan 0.000 0.582 75 P HA -0.100 nan 4.420 nan 0.000 0.226 75 P C 0.763 178.160 177.300 0.162 0.000 1.153 75 P CA 1.090 64.312 63.100 0.202 0.000 0.777 75 P CB 0.385 32.166 31.700 0.135 0.000 0.794 76 E N 0.470 120.810 120.200 0.233 0.000 2.268 76 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 76 E C 1.101 177.654 176.600 -0.079 0.000 0.995 76 E CA 0.422 56.902 56.400 0.133 0.000 0.836 76 E CB -0.697 29.174 29.700 0.285 0.000 0.763 76 E HN 0.245 nan 8.360 nan 0.000 0.491 77 A N 1.511 124.160 122.820 -0.285 0.000 2.409 77 A HA 0.125 4.445 4.320 -0.001 0.000 0.262 77 A C -0.050 177.404 177.584 -0.218 0.000 1.113 77 A CA -0.280 51.474 52.037 -0.473 0.000 0.790 77 A CB 0.169 18.731 19.000 -0.730 0.000 1.046 77 A HN 0.111 nan 8.150 nan 0.000 0.496 78 E N 2.153 122.173 120.200 -0.300 0.000 2.259 78 E HA 0.200 4.550 4.350 -0.001 0.000 0.281 78 E C -0.682 175.854 176.600 -0.107 0.000 1.027 78 E CA -0.420 55.899 56.400 -0.136 0.000 0.838 78 E CB 0.398 29.935 29.700 -0.273 0.000 1.066 78 E HN 0.796 nan 8.360 nan 0.000 0.401 79 H N 4.955 123.933 119.070 -0.153 0.000 2.562 79 H HA 0.250 4.805 4.556 -0.001 0.000 0.314 79 H C -0.249 174.776 175.328 -0.505 0.000 1.079 79 H CA -0.408 55.432 56.048 -0.346 0.000 1.349 79 H CB 0.810 30.365 29.762 -0.345 0.000 1.432 79 H HN 0.357 nan 8.280 nan 0.000 0.479 80 L N 4.064 125.005 121.223 -0.470 0.000 2.331 80 L HA 0.380 4.720 4.340 -0.001 0.000 0.275 80 L C -0.923 175.587 176.870 -0.600 0.000 1.022 80 L CA -0.862 53.744 54.840 -0.389 0.000 0.812 80 L CB 1.053 43.009 42.059 -0.173 0.000 1.257 80 L HN 0.530 nan 8.230 nan 0.000 0.435 81 Y N 1.895 122.205 120.300 0.017 0.000 2.462 81 Y HA 0.567 5.117 4.550 -0.001 0.000 0.346 81 Y C 0.195 176.106 175.900 0.018 0.000 0.976 81 Y CA -0.998 57.115 58.100 0.023 0.000 1.044 81 Y CB 1.770 40.257 38.460 0.046 0.000 1.230 81 Y HN 0.396 nan 8.280 nan 0.000 0.455 82 I N -1.506 119.188 120.570 0.207 0.000 2.918 82 I HA 0.512 4.682 4.170 -0.001 0.000 0.316 82 I C -0.043 176.275 176.117 0.335 0.000 1.001 82 I CA -0.930 60.539 61.300 0.283 0.000 1.142 82 I CB 1.148 39.297 38.000 0.250 0.000 1.356 82 I HN 0.450 nan 8.210 nan 0.000 0.524 83 D N 2.067 122.751 120.400 0.473 0.000 2.425 83 D HA 0.054 4.694 4.640 -0.001 0.000 0.247 83 D C 0.949 177.276 176.300 0.045 0.000 1.147 83 D CA 0.189 54.279 54.000 0.151 0.000 0.879 83 D CB 1.100 41.860 40.800 -0.067 0.000 1.179 83 D HN 0.564 nan 8.370 nan 0.000 0.456 84 R N 2.736 123.235 120.500 -0.002 0.000 2.200 84 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 84 R C 1.893 178.136 176.300 -0.096 0.000 1.127 84 R CA 1.185 57.270 56.100 -0.025 0.000 0.989 84 R CB -0.071 30.214 30.300 -0.026 0.000 0.869 84 R HN 0.466 nan 8.270 nan 0.000 0.459 85 A N 0.129 122.815 122.820 -0.222 0.000 2.019 85 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 85 A C 1.248 178.587 177.584 -0.407 0.000 1.164 85 A CA 1.108 52.932 52.037 -0.355 0.000 0.644 85 A CB -0.304 18.388 19.000 -0.514 0.000 0.805 85 A HN 0.303 nan 8.150 nan 0.000 0.449 86 Y N -2.461 117.779 120.300 -0.100 0.000 2.503 86 Y HA 0.249 4.798 4.550 -0.001 0.000 0.278 86 Y C 1.677 177.546 175.900 -0.051 0.000 1.111 86 Y CA 0.415 58.457 58.100 -0.096 0.000 1.270 86 Y CB 0.060 38.424 38.460 -0.160 0.000 1.063 86 Y HN 0.448 nan 8.280 nan 0.000 0.548 87 R N 0.124 120.673 120.500 0.082 0.000 1.238 87 R HA -0.258 4.082 4.340 -0.001 0.000 0.031 87 R C -0.730 175.605 176.300 0.058 0.000 0.958 87 R CA 1.942 58.072 56.100 0.050 0.000 1.983 87 R CB -1.335 28.983 30.300 0.030 0.000 0.178 87 R HN 0.398 nan 8.270 nan 0.000 0.730 88 E N -0.334 119.901 120.200 0.057 0.000 2.256 88 E HA 0.315 4.664 4.350 -0.001 0.000 0.267 88 E C 0.733 177.342 176.600 0.016 0.000 0.892 88 E CA -0.030 56.388 56.400 0.030 0.000 0.775 88 E CB 2.098 31.807 29.700 0.014 0.000 1.207 88 E HN 0.077 nan 8.360 nan 0.000 0.420 89 V N 1.808 121.717 119.914 -0.009 0.000 2.324 89 V HA -0.335 3.784 4.120 -0.001 0.000 0.250 89 V C 2.090 178.147 176.094 -0.061 0.000 1.060 89 V CA 2.617 64.890 62.300 -0.044 0.000 1.042 89 V CB -0.728 31.054 31.823 -0.068 0.000 0.650 89 V HN 0.871 nan 8.190 nan 0.000 0.450 90 A N -0.304 122.488 122.820 -0.046 0.000 1.978 90 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 90 A C 2.271 179.824 177.584 -0.052 0.000 1.170 90 A CA 2.050 54.059 52.037 -0.048 0.000 0.636 90 A CB -0.522 18.459 19.000 -0.031 0.000 0.810 90 A HN 0.626 nan 8.150 nan 0.000 0.448 91 A N -0.905 121.893 122.820 -0.037 0.000 2.147 91 A HA 0.610 4.930 4.320 -0.001 0.000 0.211 91 A C 1.338 178.857 177.584 -0.109 0.000 1.160 91 A CA 0.686 52.705 52.037 -0.029 0.000 0.781 91 A CB -0.614 18.404 19.000 0.030 0.000 0.842 91 A HN 0.952 nan 8.150 nan 0.000 0.475 92 A N 1.305 124.020 122.820 -0.174 0.000 2.477 92 A HA 0.527 4.846 4.320 -0.001 0.000 0.246 92 A C -2.481 174.796 177.584 -0.511 0.000 1.078 92 A CA -1.137 50.626 52.037 -0.457 0.000 0.770 92 A CB -0.327 18.528 19.000 -0.241 0.000 1.011 92 A HN 0.218 nan 8.150 nan 0.000 0.494 93 P HA 0.134 nan 4.420 nan 0.000 0.269 93 P C 0.799 177.798 177.300 -0.501 0.000 1.209 93 P CA -0.205 62.558 63.100 -0.561 0.000 0.776 93 P CB 0.386 31.646 31.700 -0.732 0.000 0.876 94 I N 1.701 122.129 120.570 -0.237 0.000 2.194 94 I HA -0.253 3.916 4.170 -0.001 0.000 0.246 94 I C 2.199 178.244 176.117 -0.120 0.000 1.093 94 I CA 1.585 62.800 61.300 -0.142 0.000 1.355 94 I CB -0.688 37.292 38.000 -0.034 0.000 1.046 94 I HN 0.588 nan 8.210 nan 0.000 0.413 95 W N 0.825 122.098 121.300 -0.044 0.000 2.374 95 W HA -0.247 4.413 4.660 -0.000 0.000 0.288 95 W C 2.272 178.790 176.519 -0.001 0.000 1.218 95 W CA 1.382 58.716 57.345 -0.020 0.000 1.245 95 W CB -1.342 28.117 29.460 -0.002 0.000 1.126 95 W HN 0.268 nan 8.180 nan 0.000 0.545 96 H N 1.145 119.549 119.070 -1.109 0.000 2.333 96 H HA -0.047 4.508 4.556 -0.001 0.000 0.302 96 H C 2.402 177.473 175.328 -0.429 0.000 1.075 96 H CA 2.742 58.178 56.048 -1.022 0.000 1.348 96 H CB -0.610 28.313 29.762 -1.398 0.000 1.393 96 H HN 0.026 nan 8.280 nan 0.000 0.509 97 L N -0.098 120.858 121.223 -0.445 0.000 2.013 97 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 97 L C 2.812 179.524 176.870 -0.263 0.000 1.073 97 L CA 1.222 55.855 54.840 -0.344 0.000 0.753 97 L CB -0.832 41.076 42.059 -0.251 0.000 0.890 97 L HN 0.470 nan 8.230 nan 0.000 0.432 98 A N -0.558 122.160 122.820 -0.170 0.000 1.908 98 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 98 A C 2.206 179.752 177.584 -0.062 0.000 1.181 98 A CA 1.693 53.679 52.037 -0.085 0.000 0.627 98 A CB -0.489 18.510 19.000 -0.002 0.000 0.818 98 A HN 0.511 nan 8.150 nan 0.000 0.445 99 Q N -0.565 119.207 119.800 -0.046 0.000 2.079 99 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 99 Q C 2.183 178.138 176.000 -0.075 0.000 0.974 99 Q CA 1.532 57.332 55.803 -0.005 0.000 0.840 99 Q CB -0.392 28.406 28.738 0.100 0.000 0.898 99 Q HN 0.502 nan 8.270 nan 0.000 0.430 100 V N 1.476 121.265 119.914 -0.208 0.000 2.287 100 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 100 V C 2.228 178.258 176.094 -0.107 0.000 1.053 100 V CA 1.694 63.886 62.300 -0.182 0.000 1.027 100 V CB -0.553 31.098 31.823 -0.286 0.000 0.646 100 V HN 0.344 nan 8.190 nan 0.000 0.447 101 L N -1.067 120.070 121.223 -0.144 0.000 2.056 101 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 101 L C 2.453 179.370 176.870 0.077 0.000 1.078 101 L CA 1.071 55.845 54.840 -0.111 0.000 0.749 101 L CB -0.621 41.261 42.059 -0.295 0.000 0.901 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 L N 0.359 121.600 121.223 0.031 0.000 2.042 102 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 102 L C 2.696 179.596 176.870 0.051 0.000 1.076 102 L CA 1.728 56.601 54.840 0.055 0.000 0.749 102 L CB -0.565 41.518 42.059 0.040 0.000 0.893 102 L HN 0.099 nan 8.230 nan 0.000 0.432 103 R N -0.761 119.763 120.500 0.040 0.000 2.152 103 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 103 R C 1.696 178.030 176.300 0.057 0.000 1.117 103 R CA 1.057 57.185 56.100 0.046 0.000 0.981 103 R CB -0.235 30.093 30.300 0.046 0.000 0.870 103 R HN 0.499 nan 8.270 nan 0.000 0.451 104 A N -0.055 122.809 122.820 0.072 0.000 2.337 104 A HA 0.166 4.485 4.320 -0.001 0.000 0.227 104 A C 0.280 177.844 177.584 -0.033 0.000 1.259 104 A CA -0.018 52.065 52.037 0.076 0.000 0.870 104 A CB -0.052 19.007 19.000 0.098 0.000 0.927 104 A HN 0.445 nan 8.150 nan 0.000 0.497 105 R N -2.842 117.645 120.500 -0.022 0.000 3.854 105 R HA -0.159 4.180 4.340 -0.001 0.000 0.352 105 R C -1.167 175.007 176.300 -0.209 0.000 1.156 105 R CA 0.573 56.615 56.100 -0.097 0.000 0.917 105 R CB -2.539 27.700 30.300 -0.103 0.000 1.471 105 R HN 0.475 nan 8.270 nan 0.000 0.521 106 F N 0.929 120.808 119.950 -0.119 0.000 2.429 106 F HA 0.121 4.648 4.527 -0.001 0.000 0.348 106 F C 1.330 177.088 175.800 -0.069 0.000 1.109 106 F CA -0.357 57.574 58.000 -0.115 0.000 1.232 106 F CB 0.456 39.355 39.000 -0.168 0.000 1.157 106 F HN -0.129 nan 8.300 nan 0.000 0.564 107 D N 2.717 123.193 120.400 0.126 0.000 2.358 107 D HA 0.255 4.895 4.640 -0.001 0.000 0.258 107 D C -0.739 175.610 176.300 0.081 0.000 1.223 107 D CA 0.161 54.207 54.000 0.077 0.000 0.886 107 D CB 0.715 41.545 40.800 0.051 0.000 1.120 107 D HN 0.295 nan 8.370 nan 0.000 0.482 108 V N 1.639 121.584 119.914 0.052 0.000 2.769 108 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 108 V C 0.171 176.277 176.094 0.020 0.000 1.058 108 V CA -1.150 61.166 62.300 0.026 0.000 0.952 108 V CB 1.697 33.528 31.823 0.014 0.000 1.019 108 V HN 0.325 nan 8.190 nan 0.000 0.445 109 R N 2.163 122.670 120.500 0.011 0.000 2.442 109 R HA 0.380 4.720 4.340 -0.001 0.000 0.291 109 R C 1.020 177.332 176.300 0.019 0.000 1.069 109 R CA -0.051 56.056 56.100 0.012 0.000 1.022 109 R CB 0.725 31.029 30.300 0.006 0.000 0.976 109 R HN 0.765 nan 8.270 nan 0.000 0.443 110 I N 2.277 122.858 120.570 0.018 0.000 2.264 110 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 110 I C 1.481 177.612 176.117 0.024 0.000 1.111 110 I CA 1.426 62.738 61.300 0.021 0.000 1.382 110 I CB -0.138 37.871 38.000 0.015 0.000 1.060 110 I HN 0.607 nan 8.210 nan 0.000 0.418 111 E N 0.688 120.899 120.200 0.019 0.000 2.209 111 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 111 E C 2.266 178.885 176.600 0.032 0.000 0.993 111 E CA 1.506 57.919 56.400 0.020 0.000 0.819 111 E CB -0.286 29.422 29.700 0.014 0.000 0.745 111 E HN 0.567 nan 8.360 nan 0.000 0.477 112 S N -0.127 115.594 115.700 0.034 0.000 2.481 112 S HA -0.036 4.433 4.470 -0.001 0.000 0.231 112 S C 1.734 176.396 174.600 0.103 0.000 0.996 112 S CA 0.468 58.697 58.200 0.049 0.000 0.942 112 S CB -0.183 63.031 63.200 0.022 0.000 0.768 112 S HN 0.207 nan 8.310 nan 0.000 0.520 113 L N 1.058 122.338 121.223 0.095 0.000 2.446 113 L HA 0.302 4.642 4.340 -0.001 0.000 0.219 113 L C 1.322 178.236 176.870 0.073 0.000 1.116 113 L CA 0.065 54.980 54.840 0.125 0.000 0.844 113 L CB -0.413 41.696 42.059 0.084 0.000 0.970 113 L HN 0.519 nan 8.230 nan 0.000 0.457 114 M N 0.000 119.629 119.600 0.049 0.000 2.572 114 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 114 M CA 0.000 55.309 55.300 0.016 0.000 0.988 114 M CB 0.000 32.602 32.600 0.003 0.000 1.302 114 M HN 0.000 nan 8.290 nan 0.000 0.411