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 3l1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPEIVKLK KILREKAVPP GTEVPLDVMR KGMEKVAFKA ADDIQVEQVT DATA SEQUENCE VAGCAAEWVR APGCQAGKAI LYLHGGGYVM GSINTHRSMV GEISRASQAA DATA SEQUENCE ALLLDYRLAP EHPFPAAVED GVAAYRWLLD QGFKPQHLSI SGDSAGGGLV DATA SEQUENCE LAVLVSARDQ GLPMPASAIP ISPWADMTCT NDSFKTRAEA DPMXXXGGIN DATA SEQUENCE KMAARYLNGA DAKHPYASPN FANLKGLPPL LIHVGRDEVL LDDSIKLDAK DATA SEQUENCE AKADGVKSTL EIWDDMIHVW HAFHPMLPEG KQAIVRVGEF MREQWAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 A N 0.964 123.764 122.820 -0.034 0.000 2.355 2 A HA 0.798 5.139 4.320 0.035 0.000 0.317 2 A C 0.233 177.798 177.584 -0.032 0.000 1.094 2 A CA -0.152 51.862 52.037 -0.038 0.000 0.764 2 A CB 0.974 19.948 19.000 -0.043 0.000 1.230 2 A HN 1.269 nan 8.150 nan 0.000 0.448 3 G N 2.228 111.011 108.800 -0.029 0.000 2.349 3 G HA2 0.296 4.276 3.960 0.035 0.000 0.232 3 G HA3 0.296 4.276 3.960 0.035 0.000 0.232 3 G C -0.979 173.908 174.900 -0.022 0.000 1.240 3 G CA -0.125 44.964 45.100 -0.019 0.000 0.870 3 G HN 0.521 nan 8.290 nan 0.000 0.528 4 P HA -0.047 nan 4.420 nan 0.000 0.217 4 P C 1.190 178.476 177.300 -0.024 0.000 1.151 4 P CA 1.007 64.095 63.100 -0.020 0.000 0.828 4 P CB 0.392 32.083 31.700 -0.015 0.000 0.788 5 E N -0.200 119.989 120.200 -0.018 0.000 2.118 5 E HA -0.158 4.213 4.350 0.035 0.000 0.195 5 E C 1.998 178.575 176.600 -0.038 0.000 0.992 5 E CA 0.798 57.186 56.400 -0.021 0.000 0.804 5 E CB -0.994 28.703 29.700 -0.005 0.000 0.741 5 E HN 0.204 nan 8.360 nan 0.000 0.458 6 I N -0.281 120.266 120.570 -0.039 0.000 2.315 6 I HA -0.201 3.990 4.170 0.035 0.000 0.248 6 I C 1.832 177.910 176.117 -0.066 0.000 1.117 6 I CA 0.816 62.081 61.300 -0.059 0.000 1.404 6 I CB 0.029 37.993 38.000 -0.061 0.000 1.071 6 I HN -0.062 nan 8.210 nan 0.000 0.419 7 V N 1.242 121.125 119.914 -0.051 0.000 2.255 7 V HA -0.318 3.822 4.120 0.035 0.000 0.247 7 V C 2.675 178.739 176.094 -0.050 0.000 1.051 7 V CA 2.066 64.338 62.300 -0.047 0.000 1.018 7 V CB -1.003 30.798 31.823 -0.037 0.000 0.641 7 V HN 0.409 nan 8.190 nan 0.000 0.445 8 K N -0.185 120.186 120.400 -0.048 0.000 2.001 8 K HA -0.222 4.118 4.320 0.035 0.000 0.214 8 K C 2.219 178.779 176.600 -0.068 0.000 1.050 8 K CA 2.072 58.331 56.287 -0.048 0.000 0.934 8 K CB -0.658 31.818 32.500 -0.039 0.000 0.718 8 K HN 0.374 nan 8.250 nan 0.000 0.443 9 L N 1.770 122.936 121.223 -0.095 0.000 2.046 9 L HA -0.161 4.200 4.340 0.035 0.000 0.208 9 L C 2.175 178.949 176.870 -0.160 0.000 1.077 9 L CA 1.824 56.569 54.840 -0.158 0.000 0.747 9 L CB -0.299 41.618 42.059 -0.237 0.000 0.896 9 L HN 0.078 nan 8.230 nan 0.000 0.432 10 K N -0.533 119.795 120.400 -0.120 0.000 2.057 10 K HA -0.220 4.121 4.320 0.035 0.000 0.207 10 K C 2.251 178.810 176.600 -0.070 0.000 1.049 10 K CA 1.612 57.843 56.287 -0.093 0.000 0.931 10 K CB -0.159 32.300 32.500 -0.069 0.000 0.714 10 K HN 0.285 nan 8.250 nan 0.000 0.440 11 K N 0.914 121.278 120.400 -0.059 0.000 2.009 11 K HA -0.161 4.180 4.320 0.035 0.000 0.210 11 K C 2.050 178.625 176.600 -0.042 0.000 1.049 11 K CA 1.578 57.839 56.287 -0.043 0.000 0.929 11 K CB -0.143 32.335 32.500 -0.037 0.000 0.714 11 K HN 0.080 nan 8.250 nan 0.000 0.440 12 I N 1.168 121.707 120.570 -0.051 0.000 2.179 12 I HA -0.310 3.881 4.170 0.035 0.000 0.242 12 I C 2.268 178.359 176.117 -0.042 0.000 1.088 12 I CA 1.103 62.378 61.300 -0.042 0.000 1.357 12 I CB -0.292 37.681 38.000 -0.045 0.000 1.051 12 I HN 0.150 nan 8.210 nan 0.000 0.409 13 L N 0.284 121.466 121.223 -0.069 0.000 2.042 13 L HA -0.207 4.154 4.340 0.035 0.000 0.210 13 L C 2.797 179.651 176.870 -0.028 0.000 1.076 13 L CA 1.489 56.297 54.840 -0.053 0.000 0.749 13 L CB -0.583 41.423 42.059 -0.088 0.000 0.893 13 L HN 0.202 nan 8.230 nan 0.000 0.432 14 R N -0.202 120.279 120.500 -0.031 0.000 2.115 14 R HA -0.136 4.224 4.340 0.035 0.000 0.230 14 R C 2.108 178.400 176.300 -0.015 0.000 1.111 14 R CA 1.099 57.186 56.100 -0.021 0.000 0.976 14 R CB -0.149 30.137 30.300 -0.023 0.000 0.870 14 R HN 0.509 nan 8.270 nan 0.000 0.445 15 E N 0.540 120.730 120.200 -0.016 0.000 2.016 15 E HA -0.109 4.262 4.350 0.035 0.000 0.190 15 E C 1.811 178.407 176.600 -0.005 0.000 0.985 15 E CA 0.710 57.104 56.400 -0.010 0.000 0.802 15 E CB 0.081 29.776 29.700 -0.010 0.000 0.762 15 E HN 0.025 nan 8.360 nan 0.000 0.448 16 K N 0.766 121.164 120.400 -0.003 0.000 2.360 16 K HA -0.013 4.328 4.320 0.035 0.000 0.201 16 K C 0.619 177.220 176.600 0.003 0.000 1.046 16 K CA 0.379 56.667 56.287 0.003 0.000 0.940 16 K CB -0.420 32.085 32.500 0.009 0.000 0.748 16 K HN 0.068 nan 8.250 nan 0.000 0.465 17 A N 1.534 124.355 122.820 0.001 0.000 2.477 17 A HA 0.169 4.510 4.320 0.035 0.000 0.246 17 A C 0.278 177.863 177.584 0.001 0.000 1.078 17 A CA -0.250 51.788 52.037 0.002 0.000 0.770 17 A CB 0.328 19.327 19.000 -0.002 0.000 1.011 17 A HN -0.025 nan 8.150 nan 0.000 0.494 18 V N 5.232 125.148 119.914 0.003 0.000 2.585 18 V HA 0.154 4.295 4.120 0.035 0.000 0.296 18 V C -1.687 174.408 176.094 0.001 0.000 1.035 18 V CA -0.729 61.573 62.300 0.003 0.000 1.084 18 V CB 0.450 32.276 31.823 0.004 0.000 0.953 18 V HN 0.863 nan 8.190 nan 0.000 0.483 19 P HA 0.256 nan 4.420 nan 0.000 0.271 19 P C -2.583 174.719 177.300 0.002 0.000 1.218 19 P CA -1.319 61.782 63.100 0.001 0.000 0.780 19 P CB -0.285 31.416 31.700 0.001 0.000 0.901 20 P HA 0.001 nan 4.420 nan 0.000 0.263 20 P C 1.145 178.448 177.300 0.005 0.000 1.168 20 P CA 1.715 64.817 63.100 0.003 0.000 0.759 20 P CB -0.020 31.682 31.700 0.003 0.000 0.782 21 G N 1.729 110.533 108.800 0.007 0.000 2.336 21 G HA2 -0.265 3.716 3.960 0.035 0.000 0.233 21 G HA3 -0.265 3.716 3.960 0.035 0.000 0.233 21 G C 0.442 175.348 174.900 0.009 0.000 1.053 21 G CA 0.299 45.404 45.100 0.009 0.000 0.625 21 G HN 0.874 nan 8.290 nan 0.000 0.511 22 T N 0.176 114.735 114.554 0.008 0.000 2.928 22 T HA 0.439 4.809 4.350 0.035 0.000 0.305 22 T C 0.082 174.788 174.700 0.010 0.000 1.035 22 T CA 0.661 62.766 62.100 0.008 0.000 1.145 22 T CB 1.120 69.992 68.868 0.007 0.000 0.963 22 T HN 0.417 nan 8.240 nan 0.000 0.545 23 E N 2.764 122.971 120.200 0.012 0.000 2.001 23 E HA 0.321 4.692 4.350 0.035 0.000 0.279 23 E C -0.552 176.057 176.600 0.015 0.000 1.045 23 E CA -0.601 55.808 56.400 0.015 0.000 0.833 23 E CB 1.084 30.794 29.700 0.016 0.000 1.077 23 E HN 0.509 nan 8.360 nan 0.000 0.397 24 V N 5.529 125.453 119.914 0.016 0.000 2.408 24 V HA 0.154 4.295 4.120 0.035 0.000 0.267 24 V C -1.876 174.230 176.094 0.020 0.000 1.047 24 V CA -1.790 60.519 62.300 0.016 0.000 0.937 24 V CB 0.416 32.248 31.823 0.015 0.000 0.999 24 V HN 0.525 nan 8.190 nan 0.000 0.472 25 P HA 0.072 nan 4.420 nan 0.000 0.268 25 P C 1.053 178.368 177.300 0.025 0.000 1.208 25 P CA -0.130 62.983 63.100 0.021 0.000 0.777 25 P CB 0.784 32.494 31.700 0.017 0.000 0.875 26 L N 1.869 123.110 121.223 0.031 0.000 2.017 26 L HA -0.150 4.211 4.340 0.035 0.000 0.208 26 L C 1.796 178.684 176.870 0.030 0.000 1.073 26 L CA 2.125 56.988 54.840 0.038 0.000 0.745 26 L CB -0.507 41.581 42.059 0.048 0.000 0.894 26 L HN 0.562 nan 8.230 nan 0.000 0.432 27 D N -0.964 119.451 120.400 0.024 0.000 2.371 27 D HA -0.122 4.539 4.640 0.035 0.000 0.221 27 D C 1.772 178.079 176.300 0.012 0.000 0.986 27 D CA 0.730 54.741 54.000 0.017 0.000 0.899 27 D CB 0.050 40.859 40.800 0.015 0.000 0.902 27 D HN 0.245 nan 8.370 nan 0.000 0.530 28 V N 0.576 120.497 119.914 0.013 0.000 2.599 28 V HA -0.072 4.069 4.120 0.035 0.000 0.245 28 V C 2.710 178.809 176.094 0.008 0.000 1.046 28 V CA 0.866 63.171 62.300 0.009 0.000 1.065 28 V CB -0.279 31.549 31.823 0.009 0.000 0.703 28 V HN 0.110 nan 8.190 nan 0.000 0.464 29 M N -0.496 119.113 119.600 0.014 0.000 2.086 29 M HA -0.155 4.346 4.480 0.035 0.000 0.261 29 M C 2.437 178.742 176.300 0.008 0.000 1.067 29 M CA 1.891 57.199 55.300 0.014 0.000 1.116 29 M CB -0.489 32.126 32.600 0.025 0.000 1.348 29 M HN 0.183 nan 8.290 nan 0.000 0.407 30 R N 0.577 121.084 120.500 0.012 0.000 2.097 30 R HA -0.181 4.179 4.340 0.035 0.000 0.236 30 R C 2.181 178.474 176.300 -0.012 0.000 1.135 30 R CA 1.763 57.864 56.100 0.002 0.000 0.934 30 R CB -0.468 29.836 30.300 0.008 0.000 0.846 30 R HN 0.376 nan 8.270 nan 0.000 0.431 31 K N -0.472 119.922 120.400 -0.009 0.000 2.148 31 K HA -0.066 4.275 4.320 0.035 0.000 0.204 31 K C 2.150 178.737 176.600 -0.022 0.000 1.050 31 K CA 1.179 57.457 56.287 -0.016 0.000 0.942 31 K CB -0.154 32.340 32.500 -0.010 0.000 0.724 31 K HN 0.340 nan 8.250 nan 0.000 0.446 32 G N 1.099 109.888 108.800 -0.018 0.000 2.408 32 G HA2 -0.235 3.746 3.960 0.035 0.000 0.217 32 G HA3 -0.235 3.746 3.960 0.035 0.000 0.217 32 G C 1.424 176.300 174.900 -0.039 0.000 1.150 32 G CA 0.311 45.398 45.100 -0.022 0.000 0.776 32 G HN 0.143 nan 8.290 nan 0.000 0.542 33 M N 0.135 119.711 119.600 -0.040 0.000 2.175 33 M HA -0.027 4.474 4.480 0.035 0.000 0.264 33 M C 2.464 178.713 176.300 -0.084 0.000 1.063 33 M CA 1.184 56.447 55.300 -0.062 0.000 1.119 33 M CB -0.004 32.572 32.600 -0.041 0.000 1.377 33 M HN 0.123 nan 8.290 nan 0.000 0.415 34 E N 1.003 121.164 120.200 -0.065 0.000 2.047 34 E HA -0.223 4.148 4.350 0.035 0.000 0.191 34 E C 1.773 178.333 176.600 -0.068 0.000 0.987 34 E CA 1.798 58.157 56.400 -0.069 0.000 0.799 34 E CB -0.441 29.227 29.700 -0.053 0.000 0.752 34 E HN 0.643 nan 8.360 nan 0.000 0.449 35 K N 1.183 121.551 120.400 -0.054 0.000 2.097 35 K HA -0.094 4.246 4.320 0.035 0.000 0.205 35 K C 2.015 178.578 176.600 -0.061 0.000 1.050 35 K CA 1.568 57.828 56.287 -0.045 0.000 0.938 35 K CB -0.774 31.709 32.500 -0.028 0.000 0.718 35 K HN 0.151 nan 8.250 nan 0.000 0.442 36 V N -2.118 117.741 119.914 -0.093 0.000 3.573 36 V HA 0.347 4.488 4.120 0.035 0.000 0.270 36 V C 0.975 176.908 176.094 -0.268 0.000 1.221 36 V CA -0.278 61.941 62.300 -0.134 0.000 1.163 36 V CB -1.202 30.547 31.823 -0.124 0.000 0.847 36 V HN 0.368 nan 8.190 nan 0.000 0.468 37 A N 0.837 123.513 122.820 -0.240 0.000 2.531 37 A HA 0.457 4.798 4.320 0.035 0.000 0.236 37 A C -0.210 177.226 177.584 -0.246 0.000 1.062 37 A CA -0.063 51.785 52.037 -0.315 0.000 0.760 37 A CB -0.459 18.435 19.000 -0.177 0.000 0.995 37 A HN 0.402 nan 8.150 nan 0.000 0.501 38 F N 1.348 121.238 119.950 -0.101 0.000 2.443 38 F HA 0.276 4.823 4.527 0.033 0.000 0.353 38 F C 1.085 176.849 175.800 -0.059 0.000 1.101 38 F CA -0.289 57.660 58.000 -0.084 0.000 1.226 38 F CB 0.681 39.606 39.000 -0.124 0.000 1.140 38 F HN 0.539 nan 8.300 nan 0.000 0.557 39 K N 2.113 122.619 120.400 0.176 0.000 2.451 39 K HA 0.391 4.732 4.320 0.035 0.000 0.280 39 K C 0.157 176.812 176.600 0.092 0.000 1.020 39 K CA -0.342 56.001 56.287 0.092 0.000 1.008 39 K CB 0.455 32.994 32.500 0.065 0.000 0.917 39 K HN 0.819 nan 8.250 nan 0.000 0.478 40 A N 2.997 125.856 122.820 0.066 0.000 2.448 40 A HA 0.308 4.649 4.320 0.035 0.000 0.239 40 A C -0.025 177.587 177.584 0.047 0.000 1.080 40 A CA 0.143 52.216 52.037 0.060 0.000 0.779 40 A CB 0.162 19.183 19.000 0.036 0.000 1.026 40 A HN 0.868 nan 8.150 nan 0.000 0.499 41 A N 0.924 123.771 122.820 0.045 0.000 2.531 41 A HA 0.285 4.626 4.320 0.035 0.000 0.236 41 A C 1.221 178.818 177.584 0.021 0.000 1.062 41 A CA 0.418 52.473 52.037 0.030 0.000 0.760 41 A CB 0.030 19.045 19.000 0.025 0.000 0.995 41 A HN 0.997 nan 8.150 nan 0.000 0.501 42 D N 1.695 122.105 120.400 0.017 0.000 2.311 42 D HA -0.206 4.454 4.640 0.035 0.000 0.212 42 D C 0.534 176.842 176.300 0.013 0.000 0.972 42 D CA 1.487 55.495 54.000 0.014 0.000 0.887 42 D CB -0.212 40.595 40.800 0.011 0.000 0.915 42 D HN 0.651 nan 8.370 nan 0.000 0.497 43 D N -0.019 120.388 120.400 0.012 0.000 2.339 43 D HA -0.012 4.649 4.640 0.035 0.000 0.217 43 D C 0.563 176.871 176.300 0.012 0.000 1.050 43 D CA -0.464 53.542 54.000 0.010 0.000 0.856 43 D CB -0.087 40.717 40.800 0.008 0.000 0.922 43 D HN 0.176 nan 8.370 nan 0.000 0.518 44 I N 1.594 122.174 120.570 0.015 0.000 2.396 44 I HA 0.189 4.380 4.170 0.035 0.000 0.289 44 I C 0.498 176.630 176.117 0.025 0.000 1.056 44 I CA -0.258 61.054 61.300 0.019 0.000 1.365 44 I CB 0.506 38.517 38.000 0.018 0.000 1.407 44 I HN 0.072 nan 8.210 nan 0.000 0.509 45 Q N 4.739 124.557 119.800 0.030 0.000 2.226 45 Q HA 0.667 5.027 4.340 0.035 0.000 0.256 45 Q C -1.491 174.543 176.000 0.057 0.000 0.962 45 Q CA -0.548 55.276 55.803 0.036 0.000 0.887 45 Q CB 2.524 31.278 28.738 0.027 0.000 1.282 45 Q HN 0.482 nan 8.270 nan 0.000 0.449 46 V N 2.373 122.324 119.914 0.062 0.000 2.841 46 V HA 0.400 4.540 4.120 0.035 0.000 0.310 46 V C -1.301 174.851 176.094 0.098 0.000 1.090 46 V CA -0.589 61.763 62.300 0.086 0.000 0.930 46 V CB 2.182 34.040 31.823 0.058 0.000 1.014 46 V HN 0.851 nan 8.190 nan 0.000 0.425 47 E N 3.279 123.568 120.200 0.148 0.000 2.265 47 E HA 0.392 4.763 4.350 0.035 0.000 0.262 47 E C -1.057 175.637 176.600 0.156 0.000 0.889 47 E CA -0.607 55.888 56.400 0.158 0.000 0.789 47 E CB 1.713 31.540 29.700 0.212 0.000 1.221 47 E HN 0.714 nan 8.360 nan 0.000 0.414 48 Q N 2.236 122.091 119.800 0.091 0.000 2.271 48 Q HA 0.231 4.591 4.340 0.035 0.000 0.273 48 Q C -0.090 175.945 176.000 0.058 0.000 1.051 48 Q CA -0.104 55.727 55.803 0.046 0.000 0.901 48 Q CB 1.096 29.847 28.738 0.023 0.000 1.174 48 Q HN 0.392 nan 8.270 nan 0.000 0.385 49 V N -0.580 119.330 119.914 -0.006 0.000 2.960 49 V HA 0.739 4.880 4.120 0.035 0.000 0.315 49 V C -0.039 175.973 176.094 -0.136 0.000 1.087 49 V CA -1.123 61.157 62.300 -0.034 0.000 0.982 49 V CB 1.841 33.620 31.823 -0.073 0.000 1.039 49 V HN 0.803 nan 8.190 nan 0.000 0.437 50 T N -0.452 114.023 114.554 -0.131 0.000 2.824 50 T HA 0.819 5.190 4.350 0.035 0.000 0.280 50 T C -0.784 173.713 174.700 -0.338 0.000 0.995 50 T CA -0.660 61.328 62.100 -0.186 0.000 1.009 50 T CB 1.473 70.286 68.868 -0.093 0.000 0.955 50 T HN 0.907 nan 8.240 nan 0.000 0.452 51 V N 2.483 122.132 119.914 -0.441 0.000 2.612 51 V HA 0.681 4.822 4.120 0.035 0.000 0.301 51 V C 0.512 176.384 176.094 -0.370 0.000 1.059 51 V CA -0.366 61.502 62.300 -0.721 0.000 0.886 51 V CB 0.945 32.124 31.823 -1.074 0.000 1.007 51 V HN 1.652 nan 8.190 nan 0.000 0.426 52 A N 3.842 126.528 122.820 -0.222 0.000 2.687 52 A HA 0.058 4.398 4.320 0.035 0.000 0.299 52 A C 1.782 179.317 177.584 -0.082 0.000 1.497 52 A CA 1.418 53.407 52.037 -0.079 0.000 0.751 52 A CB -1.510 17.453 19.000 -0.060 0.000 1.048 52 A HN 2.747 nan 8.150 nan 0.000 0.464 53 G N -3.142 105.610 108.800 -0.080 0.000 2.186 53 G HA2 -0.234 3.747 3.960 0.035 0.000 0.266 53 G HA3 -0.234 3.747 3.960 0.035 0.000 0.266 53 G C 0.493 175.340 174.900 -0.089 0.000 0.982 53 G CA 0.853 45.913 45.100 -0.068 0.000 0.670 53 G HN 1.849 nan 8.290 nan 0.000 0.533 54 C N 0.845 120.071 119.300 -0.124 0.000 2.376 54 C HA 0.849 5.330 4.460 0.035 0.000 0.335 54 C C 1.168 176.070 174.990 -0.148 0.000 1.229 54 C CA -0.482 58.462 59.018 -0.123 0.000 1.867 54 C CB 0.929 28.600 27.740 -0.114 0.000 2.319 54 C HN 1.123 nan 8.230 nan 0.000 0.515 55 A N 2.229 124.977 122.820 -0.119 0.000 2.531 55 A HA 0.542 4.883 4.320 0.035 0.000 0.236 55 A C 0.317 177.807 177.584 -0.156 0.000 1.062 55 A CA 0.653 52.617 52.037 -0.122 0.000 0.760 55 A CB -0.029 18.917 19.000 -0.090 0.000 0.995 55 A HN 1.571 nan 8.150 nan 0.000 0.501 56 A N 2.120 124.830 122.820 -0.183 0.000 2.583 56 A HA 0.801 5.142 4.320 0.035 0.000 0.289 56 A C -0.693 176.787 177.584 -0.173 0.000 1.151 56 A CA -0.617 51.291 52.037 -0.216 0.000 0.695 56 A CB 1.167 19.949 19.000 -0.362 0.000 1.290 56 A HN 0.805 nan 8.150 nan 0.000 0.419 57 E N -0.523 119.580 120.200 -0.161 0.000 2.314 57 E HA 0.344 4.715 4.350 0.035 0.000 0.272 57 E C -1.817 174.740 176.600 -0.072 0.000 0.884 57 E CA -0.247 56.114 56.400 -0.065 0.000 0.753 57 E CB 1.914 31.610 29.700 -0.006 0.000 1.213 57 E HN 0.600 nan 8.360 nan 0.000 0.432 58 W N 2.016 123.327 121.300 0.018 0.000 2.316 58 W HA 0.361 5.041 4.660 0.033 0.000 0.311 58 W C -0.453 176.082 176.519 0.027 0.000 1.217 58 W CA -0.477 56.893 57.345 0.042 0.000 1.199 58 W CB 1.094 30.599 29.460 0.075 0.000 1.202 58 W HN 0.150 nan 8.180 nan 0.000 0.528 59 V N 5.623 125.734 119.914 0.328 0.000 2.325 59 V HA 0.367 4.508 4.120 0.035 0.000 0.280 59 V C -0.229 175.959 176.094 0.158 0.000 1.016 59 V CA -1.052 61.350 62.300 0.170 0.000 0.818 59 V CB 0.879 32.751 31.823 0.082 0.000 1.019 59 V HN 0.461 nan 8.190 nan 0.000 0.434 60 R N 3.381 123.951 120.500 0.116 0.000 2.288 60 R HA 0.734 5.095 4.340 0.035 0.000 0.326 60 R C 0.218 176.542 176.300 0.040 0.000 0.959 60 R CA -0.273 55.869 56.100 0.070 0.000 0.834 60 R CB 1.942 32.260 30.300 0.028 0.000 1.157 60 R HN 0.759 nan 8.270 nan 0.000 0.470 61 A N 4.903 127.743 122.820 0.034 0.000 2.327 61 A HA 0.412 4.752 4.320 0.035 0.000 0.255 61 A C -1.986 175.606 177.584 0.014 0.000 1.099 61 A CA -1.279 50.769 52.037 0.019 0.000 0.801 61 A CB -0.188 18.821 19.000 0.015 0.000 1.062 61 A HN 0.457 nan 8.150 nan 0.000 0.496 62 P HA 0.305 nan 4.420 nan 0.000 0.271 62 P C 0.544 177.848 177.300 0.006 0.000 1.216 62 P CA 1.250 64.353 63.100 0.004 0.000 0.771 62 P CB 0.954 32.656 31.700 0.004 0.000 0.864 63 G N 1.584 110.384 108.800 -0.001 0.000 2.148 63 G HA2 -0.194 3.787 3.960 0.035 0.000 0.203 63 G HA3 -0.194 3.787 3.960 0.035 0.000 0.203 63 G C 0.047 174.944 174.900 -0.004 0.000 0.993 63 G CA -0.436 44.664 45.100 -0.000 0.000 0.661 63 G HN 0.659 nan 8.290 nan 0.000 0.518 64 C N 1.669 120.963 119.300 -0.011 0.000 2.651 64 C HA 0.479 4.960 4.460 0.035 0.000 0.410 64 C C 1.091 176.048 174.990 -0.054 0.000 1.372 64 C CA -0.070 58.935 59.018 -0.021 0.000 1.707 64 C CB 0.368 28.095 27.740 -0.022 0.000 2.501 64 C HN 0.685 nan 8.230 nan 0.000 0.598 65 Q N 3.172 122.929 119.800 -0.073 0.000 2.289 65 Q HA 0.419 4.780 4.340 0.035 0.000 0.273 65 Q C 0.122 176.036 176.000 -0.143 0.000 1.029 65 Q CA 0.160 55.892 55.803 -0.118 0.000 0.896 65 Q CB 0.611 29.255 28.738 -0.157 0.000 1.182 65 Q HN 0.838 nan 8.270 nan 0.000 0.385 66 A N 3.618 126.356 122.820 -0.137 0.000 2.540 66 A HA 0.447 4.788 4.320 0.035 0.000 0.239 66 A C 1.274 178.745 177.584 -0.188 0.000 1.061 66 A CA 0.596 52.545 52.037 -0.146 0.000 0.758 66 A CB -0.689 18.229 19.000 -0.138 0.000 0.991 66 A HN 1.680 nan 8.150 nan 0.000 0.502 67 G N 1.637 110.354 108.800 -0.139 0.000 2.213 67 G HA2 -0.200 3.781 3.960 0.035 0.000 0.236 67 G HA3 -0.200 3.781 3.960 0.035 0.000 0.236 67 G C 0.276 175.158 174.900 -0.031 0.000 0.991 67 G CA 0.595 45.607 45.100 -0.147 0.000 0.629 67 G HN 0.828 nan 8.290 nan 0.000 0.517 68 K N 0.529 120.843 120.400 -0.142 0.000 2.156 68 K HA 0.816 5.157 4.320 0.035 0.000 0.250 68 K C -0.117 176.457 176.600 -0.042 0.000 0.955 68 K CA 0.053 56.172 56.287 -0.279 0.000 0.855 68 K CB 2.135 34.130 32.500 -0.841 0.000 1.101 68 K HN 0.847 nan 8.250 nan 0.000 0.434 69 A N 2.181 125.006 122.820 0.007 0.000 2.604 69 A HA 0.631 4.972 4.320 0.035 0.000 0.295 69 A C -1.482 176.277 177.584 0.291 0.000 1.067 69 A CA -0.745 51.355 52.037 0.104 0.000 0.683 69 A CB 1.009 19.833 19.000 -0.293 0.000 1.281 69 A HN 0.641 nan 8.150 nan 0.000 0.407 70 I N 1.539 122.285 120.570 0.294 0.000 2.418 70 I HA 0.317 4.508 4.170 0.035 0.000 0.287 70 I C -0.898 175.332 176.117 0.189 0.000 1.008 70 I CA -0.767 60.702 61.300 0.280 0.000 1.104 70 I CB 1.828 40.002 38.000 0.291 0.000 1.264 70 I HN 0.594 nan 8.210 nan 0.000 0.438 71 L N 8.155 129.464 121.223 0.144 0.000 2.315 71 L HA 0.299 4.660 4.340 0.035 0.000 0.283 71 L C -1.249 175.659 176.870 0.064 0.000 1.089 71 L CA 0.207 55.095 54.840 0.079 0.000 0.833 71 L CB 0.116 42.224 42.059 0.082 0.000 1.170 71 L HN 0.418 nan 8.230 nan 0.000 0.442 72 Y N 5.448 125.736 120.300 -0.021 0.000 2.352 72 Y HA 0.629 5.199 4.550 0.034 0.000 0.339 72 Y C -1.135 174.750 175.900 -0.026 0.000 0.992 72 Y CA -0.809 57.279 58.100 -0.021 0.000 1.100 72 Y CB 1.375 39.835 38.460 0.001 0.000 1.192 72 Y HN 0.527 nan 8.280 nan 0.000 0.458 73 L N 7.318 128.176 121.223 -0.608 0.000 2.316 73 L HA 0.329 4.690 4.340 0.035 0.000 0.280 73 L C -0.673 175.986 176.870 -0.351 0.000 1.006 73 L CA -1.033 53.620 54.840 -0.313 0.000 0.836 73 L CB 0.814 42.657 42.059 -0.359 0.000 1.221 73 L HN 0.757 nan 8.230 nan 0.000 0.418 74 H N 1.122 120.154 119.070 -0.062 0.000 2.615 74 H HA 0.598 5.175 4.556 0.035 0.000 0.363 74 H C 0.455 175.583 175.328 -0.334 0.000 1.148 74 H CA -0.263 55.557 56.048 -0.379 0.000 1.401 74 H CB 0.799 30.124 29.762 -0.728 0.000 1.461 74 H HN 0.531 nan 8.280 nan 0.000 0.588 75 G N -0.823 107.860 108.800 -0.196 0.000 2.553 75 G HA2 0.425 4.406 3.960 0.035 0.000 0.278 75 G HA3 0.425 4.406 3.960 0.035 0.000 0.278 75 G C 0.500 175.493 174.900 0.154 0.000 1.349 75 G CA -0.794 44.320 45.100 0.024 0.000 1.037 75 G HN 1.570 nan 8.290 nan 0.000 0.508 76 G N -2.836 106.039 108.800 0.125 0.000 2.165 76 G HA2 0.378 4.359 3.960 0.035 0.000 0.144 76 G HA3 0.378 4.359 3.960 0.035 0.000 0.144 76 G C 1.092 176.060 174.900 0.114 0.000 1.049 76 G CA 0.662 45.840 45.100 0.131 0.000 0.741 76 G HN 2.347 nan 8.290 nan 0.000 0.493 77 G N -0.470 108.403 108.800 0.120 0.000 2.233 77 G HA2 -0.208 3.773 3.960 0.035 0.000 0.270 77 G HA3 -0.208 3.773 3.960 0.035 0.000 0.270 77 G C 0.895 175.978 174.900 0.305 0.000 1.011 77 G CA 1.423 46.692 45.100 0.283 0.000 0.762 77 G HN 1.982 nan 8.290 nan 0.000 0.511 78 Y N -4.253 116.094 120.300 0.078 0.000 4.916 78 Y HA -0.397 4.173 4.550 0.034 0.000 0.247 78 Y C 2.244 178.198 175.900 0.090 0.000 0.962 78 Y CA 2.285 60.343 58.100 -0.069 0.000 1.933 78 Y CB -1.771 36.282 38.460 -0.678 0.000 1.451 78 Y HN 1.114 nan 8.280 nan 0.000 0.539 79 V N -2.901 117.159 119.914 0.243 0.000 3.645 79 V HA 0.356 4.497 4.120 0.035 0.000 0.275 79 V C 0.688 176.868 176.094 0.144 0.000 1.356 79 V CA 0.974 63.396 62.300 0.204 0.000 1.051 79 V CB 0.454 32.391 31.823 0.190 0.000 0.828 79 V HN 0.343 nan 8.190 nan 0.000 0.441 80 M N -0.770 118.907 119.600 0.129 0.000 3.502 80 M HA 0.904 5.405 4.480 0.035 0.000 0.310 80 M C 0.367 176.715 176.300 0.080 0.000 1.458 80 M CA -0.122 55.226 55.300 0.080 0.000 0.782 80 M CB 1.056 33.691 32.600 0.059 0.000 1.942 80 M HN 0.733 nan 8.290 nan 0.000 0.438 81 G N 0.871 109.664 108.800 -0.011 0.000 2.829 81 G HA2 0.262 4.243 3.960 0.035 0.000 0.628 81 G HA3 0.262 4.243 3.960 0.035 0.000 0.628 81 G C -0.563 174.023 174.900 -0.524 0.000 1.412 81 G CA 0.034 45.026 45.100 -0.181 0.000 0.864 81 G HN 2.312 nan 8.290 nan 0.000 0.544 82 S N -1.568 113.600 115.700 -0.887 0.000 2.633 82 S HA 0.546 5.037 4.470 0.035 0.000 0.271 82 S C 1.043 175.324 174.600 -0.531 0.000 1.112 82 S CA 0.064 57.861 58.200 -0.670 0.000 0.828 82 S CB 0.454 63.476 63.200 -0.297 0.000 1.086 82 S HN 1.474 nan 8.310 nan 0.000 0.461 83 I N 1.387 121.767 120.570 -0.316 0.000 2.113 83 I HA -0.311 3.880 4.170 0.035 0.000 0.242 83 I C 2.709 178.762 176.117 -0.106 0.000 1.057 83 I CA 2.509 63.715 61.300 -0.156 0.000 1.314 83 I CB -0.705 37.229 38.000 -0.110 0.000 1.022 83 I HN 0.881 nan 8.210 nan 0.000 0.408 84 N N 0.432 119.066 118.700 -0.111 0.000 2.104 84 N HA -0.218 4.543 4.740 0.035 0.000 0.190 84 N C 1.801 177.268 175.510 -0.071 0.000 1.024 84 N CA 2.447 55.450 53.050 -0.077 0.000 0.853 84 N CB -0.208 38.233 38.487 -0.077 0.000 1.008 84 N HN 0.509 nan 8.380 nan 0.000 0.424 85 T N -3.842 110.665 114.554 -0.079 0.000 2.962 85 T HA -0.085 4.286 4.350 0.035 0.000 0.270 85 T C 1.126 175.790 174.700 -0.059 0.000 1.088 85 T CA 1.327 63.392 62.100 -0.059 0.000 1.127 85 T CB -0.398 68.475 68.868 0.008 0.000 0.883 85 T HN 0.314 nan 8.240 nan 0.000 0.493 86 H N -0.555 118.423 119.070 -0.153 0.000 2.827 86 H HA 0.470 5.046 4.556 0.033 0.000 0.269 86 H C 2.157 177.404 175.328 -0.135 0.000 1.031 86 H CA -0.310 55.661 56.048 -0.128 0.000 1.202 86 H CB 0.113 29.832 29.762 -0.071 0.000 1.511 86 H HN 0.236 nan 8.280 nan 0.000 0.517 87 R N 0.130 120.621 120.500 -0.016 0.000 2.096 87 R HA -0.199 4.162 4.340 0.035 0.000 0.240 87 R C 2.206 178.491 176.300 -0.024 0.000 1.139 87 R CA 1.736 57.820 56.100 -0.027 0.000 0.952 87 R CB -0.157 30.136 30.300 -0.012 0.000 0.854 87 R HN 0.228 nan 8.270 nan 0.000 0.436 88 S N 0.294 116.003 115.700 0.016 0.000 2.398 88 S HA -0.273 4.218 4.470 0.035 0.000 0.220 88 S C 1.977 176.614 174.600 0.062 0.000 1.038 88 S CA 1.871 60.127 58.200 0.093 0.000 1.080 88 S CB -0.374 62.953 63.200 0.211 0.000 1.039 88 S HN 0.485 nan 8.310 nan 0.000 0.419 89 M N 0.741 120.386 119.600 0.076 0.000 2.108 89 M HA -0.136 4.365 4.480 0.035 0.000 0.257 89 M C 1.919 178.091 176.300 -0.213 0.000 1.071 89 M CA 1.987 57.250 55.300 -0.063 0.000 1.093 89 M CB -0.345 32.206 32.600 -0.082 0.000 1.345 89 M HN 0.354 nan 8.290 nan 0.000 0.403 90 V N -0.025 119.731 119.914 -0.263 0.000 2.453 90 V HA -0.143 3.998 4.120 0.035 0.000 0.247 90 V C 2.601 178.587 176.094 -0.180 0.000 1.048 90 V CA 1.809 63.889 62.300 -0.367 0.000 1.049 90 V CB -1.659 29.857 31.823 -0.512 0.000 0.672 90 V HN 0.720 nan 8.190 nan 0.000 0.457 91 G N 0.207 108.939 108.800 -0.114 0.000 2.476 91 G HA2 -0.258 3.723 3.960 0.035 0.000 0.218 91 G HA3 -0.258 3.723 3.960 0.035 0.000 0.218 91 G C 1.422 176.271 174.900 -0.085 0.000 1.164 91 G CA 0.879 45.941 45.100 -0.062 0.000 0.768 91 G HN 0.496 nan 8.290 nan 0.000 0.560 92 E N 0.306 120.409 120.200 -0.162 0.000 2.204 92 E HA 0.015 4.385 4.350 0.035 0.000 0.194 92 E C 2.524 179.053 176.600 -0.119 0.000 0.989 92 E CA 0.229 56.512 56.400 -0.196 0.000 0.824 92 E CB -0.141 29.298 29.700 -0.435 0.000 0.756 92 E HN 0.558 nan 8.360 nan 0.000 0.477 93 I N 0.419 120.925 120.570 -0.107 0.000 2.233 93 I HA -0.228 3.963 4.170 0.035 0.000 0.243 93 I C 2.526 178.657 176.117 0.023 0.000 1.093 93 I CA 0.832 62.109 61.300 -0.038 0.000 1.380 93 I CB -0.311 37.662 38.000 -0.045 0.000 1.067 93 I HN 0.035 nan 8.210 nan 0.000 0.413 94 S N 0.751 116.465 115.700 0.024 0.000 2.389 94 S HA -0.321 4.170 4.470 0.035 0.000 0.231 94 S C 2.269 176.901 174.600 0.054 0.000 1.052 94 S CA 1.945 60.184 58.200 0.064 0.000 1.053 94 S CB -0.351 62.881 63.200 0.052 0.000 0.886 94 S HN 0.303 nan 8.310 nan 0.000 0.456 95 R N 0.129 120.640 120.500 0.018 0.000 2.073 95 R HA -0.030 4.331 4.340 0.035 0.000 0.234 95 R C 2.399 178.721 176.300 0.036 0.000 1.134 95 R CA 1.423 57.532 56.100 0.016 0.000 0.952 95 R CB -0.590 29.702 30.300 -0.013 0.000 0.850 95 R HN 0.481 nan 8.270 nan 0.000 0.433 96 A N -0.237 122.604 122.820 0.036 0.000 2.067 96 A HA -0.073 4.268 4.320 0.035 0.000 0.217 96 A C 1.895 179.535 177.584 0.093 0.000 1.156 96 A CA 1.462 53.532 52.037 0.055 0.000 0.683 96 A CB -0.100 18.928 19.000 0.046 0.000 0.808 96 A HN 0.528 nan 8.150 nan 0.000 0.455 97 S N -1.969 113.803 115.700 0.120 0.000 2.512 97 S HA 0.148 4.638 4.470 0.035 0.000 0.216 97 S C 0.519 175.261 174.600 0.237 0.000 1.006 97 S CA 0.528 58.847 58.200 0.198 0.000 0.915 97 S CB -0.232 63.110 63.200 0.236 0.000 0.824 97 S HN 0.536 nan 8.310 nan 0.000 0.497 98 Q N 0.429 120.315 119.800 0.145 0.000 2.463 98 Q HA -0.155 4.206 4.340 0.035 0.000 0.299 98 Q C -0.208 175.843 176.000 0.086 0.000 1.353 98 Q CA 0.627 56.487 55.803 0.095 0.000 0.828 98 Q CB -2.289 26.493 28.738 0.073 0.000 1.157 98 Q HN 0.843 nan 8.270 nan 0.000 0.436 99 A N -0.457 122.439 122.820 0.126 0.000 2.488 99 A HA 0.799 5.140 4.320 0.035 0.000 0.295 99 A C -0.231 177.439 177.584 0.144 0.000 1.045 99 A CA -0.062 52.047 52.037 0.119 0.000 0.703 99 A CB 1.342 20.497 19.000 0.259 0.000 1.271 99 A HN 0.648 nan 8.150 nan 0.000 0.400 100 A N 1.182 124.071 122.820 0.115 0.000 2.531 100 A HA 0.535 4.876 4.320 0.035 0.000 0.236 100 A C 0.709 178.504 177.584 0.353 0.000 1.062 100 A CA 0.650 52.802 52.037 0.192 0.000 0.760 100 A CB -0.072 18.963 19.000 0.058 0.000 0.995 100 A HN 2.335 nan 8.150 nan 0.000 0.501 101 A N 2.822 125.854 122.820 0.352 0.000 2.305 101 A HA 0.585 4.926 4.320 0.035 0.000 0.322 101 A C -0.193 177.539 177.584 0.246 0.000 1.187 101 A CA -0.547 51.660 52.037 0.285 0.000 0.825 101 A CB 0.603 19.694 19.000 0.151 0.000 1.164 101 A HN 1.059 nan 8.150 nan 0.000 0.498 102 L N 4.092 125.312 121.223 -0.004 0.000 2.261 102 L HA 0.406 4.767 4.340 0.035 0.000 0.289 102 L C -1.215 175.563 176.870 -0.152 0.000 1.059 102 L CA -0.471 54.123 54.840 -0.411 0.000 0.816 102 L CB 0.750 42.404 42.059 -0.674 0.000 1.191 102 L HN 0.717 nan 8.230 nan 0.000 0.431 103 L N 6.901 128.045 121.223 -0.131 0.000 2.297 103 L HA 0.364 4.725 4.340 0.035 0.000 0.277 103 L C -0.654 176.190 176.870 -0.043 0.000 1.040 103 L CA -0.024 54.814 54.840 -0.003 0.000 0.867 103 L CB 0.923 42.985 42.059 0.006 0.000 1.244 103 L HN 0.538 nan 8.230 nan 0.000 0.433 104 L N 3.335 124.555 121.223 -0.004 0.000 2.349 104 L HA 0.226 4.586 4.340 0.035 0.000 0.275 104 L C -0.161 176.709 176.870 -0.000 0.000 1.115 104 L CA -0.159 54.659 54.840 -0.037 0.000 0.820 104 L CB 1.234 43.295 42.059 0.005 0.000 1.135 104 L HN 0.630 nan 8.230 nan 0.000 0.445 105 D N 3.730 124.085 120.400 -0.075 0.000 2.767 105 D HA 0.117 4.778 4.640 0.035 0.000 0.241 105 D C -0.250 175.979 176.300 -0.117 0.000 1.187 105 D CA -0.369 53.557 54.000 -0.123 0.000 0.999 105 D CB -0.223 40.502 40.800 -0.125 0.000 1.042 105 D HN 0.252 nan 8.370 nan 0.000 0.510 106 Y N -0.459 119.838 120.300 -0.005 0.000 2.511 106 Y HA 0.300 4.871 4.550 0.035 0.000 0.347 106 Y C 0.574 176.464 175.900 -0.017 0.000 1.257 106 Y CA -0.954 57.118 58.100 -0.047 0.000 1.469 106 Y CB 0.387 38.801 38.460 -0.077 0.000 1.353 106 Y HN -0.095 nan 8.280 nan 0.000 0.617 107 R N 2.306 122.925 120.500 0.199 0.000 2.489 107 R HA 0.315 4.675 4.340 0.035 0.000 0.287 107 R C -0.752 175.733 176.300 0.308 0.000 1.053 107 R CA -0.188 55.957 56.100 0.075 0.000 1.036 107 R CB 0.169 30.357 30.300 -0.187 0.000 0.966 107 R HN 0.673 nan 8.270 nan 0.000 0.432 108 L N 2.193 123.582 121.223 0.277 0.000 2.334 108 L HA 0.503 4.863 4.340 0.035 0.000 0.275 108 L C 0.412 177.487 176.870 0.342 0.000 1.036 108 L CA -0.820 54.210 54.840 0.316 0.000 0.807 108 L CB 1.699 43.874 42.059 0.193 0.000 1.231 108 L HN 0.668 nan 8.230 nan 0.000 0.438 109 A N 3.318 126.350 122.820 0.353 0.000 2.286 109 A HA 0.536 4.877 4.320 0.035 0.000 0.286 109 A C -1.859 175.853 177.584 0.214 0.000 1.097 109 A CA -1.239 50.982 52.037 0.306 0.000 0.821 109 A CB 0.283 19.533 19.000 0.416 0.000 1.076 109 A HN 0.611 nan 8.150 nan 0.000 0.490 110 P HA 0.043 nan 4.420 nan 0.000 0.249 110 P C 0.350 177.685 177.300 0.058 0.000 1.229 110 P CA 0.531 63.702 63.100 0.118 0.000 0.788 110 P CB 0.419 32.168 31.700 0.083 0.000 1.072 111 E N -0.212 120.007 120.200 0.031 0.000 2.118 111 E HA -0.133 4.238 4.350 0.035 0.000 0.195 111 E C 0.565 176.979 176.600 -0.310 0.000 0.992 111 E CA 1.202 57.517 56.400 -0.142 0.000 0.804 111 E CB -0.380 29.231 29.700 -0.148 0.000 0.741 111 E HN 0.494 nan 8.360 nan 0.000 0.458 112 H N -0.700 118.426 119.070 0.094 0.000 2.761 112 H HA 0.268 4.845 4.556 0.035 0.000 0.263 112 H C -2.418 172.980 175.328 0.117 0.000 1.292 112 H CA -1.999 54.100 56.048 0.087 0.000 1.540 112 H CB 0.906 30.726 29.762 0.096 0.000 1.569 112 H HN 0.071 nan 8.280 nan 0.000 0.510 113 P HA 0.038 nan 4.420 nan 0.000 0.279 113 P C 0.292 177.577 177.300 -0.025 0.000 1.282 113 P CA -0.709 62.450 63.100 0.098 0.000 0.788 113 P CB 0.729 32.440 31.700 0.019 0.000 1.139 114 F N 2.093 121.690 119.950 -0.589 0.000 2.623 114 F HA 0.022 4.570 4.527 0.034 0.000 0.381 114 F C -1.544 174.037 175.800 -0.364 0.000 1.081 114 F CA -0.822 56.717 58.000 -0.769 0.000 1.293 114 F CB -0.154 37.991 39.000 -1.425 0.000 1.006 114 F HN 0.251 nan 8.300 nan 0.000 0.578 115 P HA 0.211 nan 4.420 nan 0.000 0.254 115 P C 0.597 177.691 177.300 -0.344 0.000 1.494 115 P CA 0.612 63.100 63.100 -1.019 0.000 0.961 115 P CB 0.158 31.232 31.700 -1.042 0.000 1.493 116 A N 1.571 124.293 122.820 -0.164 0.000 1.903 116 A HA -0.188 4.153 4.320 0.035 0.000 0.219 116 A C 2.345 179.937 177.584 0.013 0.000 1.191 116 A CA 2.375 54.396 52.037 -0.026 0.000 0.638 116 A CB -1.433 17.619 19.000 0.085 0.000 0.823 116 A HN 0.291 nan 8.150 nan 0.000 0.451 117 A N -0.750 122.132 122.820 0.103 0.000 1.933 117 A HA 0.012 4.353 4.320 0.035 0.000 0.218 117 A C 2.216 179.718 177.584 -0.136 0.000 1.175 117 A CA 1.927 53.957 52.037 -0.011 0.000 0.628 117 A CB -0.911 18.088 19.000 -0.001 0.000 0.814 117 A HN 0.550 nan 8.150 nan 0.000 0.444 118 V N -0.253 119.612 119.914 -0.081 0.000 2.379 118 V HA -0.231 3.909 4.120 0.035 0.000 0.245 118 V C 2.274 178.283 176.094 -0.140 0.000 1.044 118 V CA 2.040 64.261 62.300 -0.131 0.000 1.036 118 V CB -0.994 30.751 31.823 -0.131 0.000 0.664 118 V HN 0.599 nan 8.190 nan 0.000 0.453 119 E N 0.288 120.414 120.200 -0.124 0.000 2.085 119 E HA -0.241 4.130 4.350 0.035 0.000 0.194 119 E C 2.001 178.563 176.600 -0.062 0.000 0.994 119 E CA 1.567 57.911 56.400 -0.093 0.000 0.801 119 E CB -0.161 29.486 29.700 -0.088 0.000 0.743 119 E HN 0.589 nan 8.360 nan 0.000 0.453 120 D N -0.462 119.905 120.400 -0.055 0.000 2.117 120 D HA -0.093 4.568 4.640 0.035 0.000 0.198 120 D C 1.921 178.200 176.300 -0.035 0.000 0.982 120 D CA 1.241 55.223 54.000 -0.030 0.000 0.828 120 D CB -0.522 40.291 40.800 0.022 0.000 0.967 120 D HN 0.259 nan 8.370 nan 0.000 0.464 121 G N 0.664 109.418 108.800 -0.078 0.000 2.404 121 G HA2 -0.180 3.800 3.960 0.035 0.000 0.215 121 G HA3 -0.180 3.800 3.960 0.035 0.000 0.215 121 G C 1.869 176.758 174.900 -0.019 0.000 1.174 121 G CA 0.736 45.789 45.100 -0.078 0.000 0.780 121 G HN 0.219 nan 8.290 nan 0.000 0.537 122 V N 1.672 121.561 119.914 -0.041 0.000 2.332 122 V HA -0.186 3.955 4.120 0.035 0.000 0.248 122 V C 3.295 179.444 176.094 0.091 0.000 1.055 122 V CA 2.143 64.454 62.300 0.018 0.000 1.038 122 V CB -0.863 30.937 31.823 -0.039 0.000 0.651 122 V HN 0.477 nan 8.190 nan 0.000 0.450 123 A N -0.296 122.553 122.820 0.049 0.000 1.968 123 A HA 0.050 4.390 4.320 0.035 0.000 0.217 123 A C 2.414 180.067 177.584 0.114 0.000 1.169 123 A CA 1.629 53.709 52.037 0.072 0.000 0.638 123 A CB -0.630 18.389 19.000 0.033 0.000 0.812 123 A HN 0.553 nan 8.150 nan 0.000 0.446 124 A N -1.282 121.585 122.820 0.078 0.000 1.902 124 A HA -0.133 4.208 4.320 0.035 0.000 0.217 124 A C 2.127 179.841 177.584 0.218 0.000 1.181 124 A CA 1.721 53.803 52.037 0.076 0.000 0.623 124 A CB -0.781 18.218 19.000 -0.000 0.000 0.818 124 A HN 0.661 nan 8.150 nan 0.000 0.443 125 Y N 0.312 120.651 120.300 0.065 0.000 2.133 125 Y HA -0.162 4.410 4.550 0.037 0.000 0.287 125 Y C 2.548 178.522 175.900 0.124 0.000 1.134 125 Y CA 1.863 60.011 58.100 0.080 0.000 1.133 125 Y CB -0.426 38.050 38.460 0.027 0.000 0.987 125 Y HN 0.232 nan 8.280 nan 0.000 0.502 126 R N -1.160 119.393 120.500 0.088 0.000 2.113 126 R HA -0.294 4.066 4.340 0.035 0.000 0.244 126 R C 2.167 178.501 176.300 0.057 0.000 1.142 126 R CA 2.132 58.241 56.100 0.015 0.000 0.953 126 R CB -1.180 29.165 30.300 0.074 0.000 0.860 126 R HN 0.585 nan 8.270 nan 0.000 0.438 127 W N 1.438 122.722 121.300 -0.026 0.000 2.318 127 W HA -0.224 4.455 4.660 0.033 0.000 0.313 127 W C 1.761 178.309 176.519 0.049 0.000 1.221 127 W CA 1.540 58.890 57.345 0.009 0.000 1.266 127 W CB -0.415 29.050 29.460 0.008 0.000 1.150 127 W HN 0.014 nan 8.180 nan 0.000 0.496 128 L N 0.002 121.389 121.223 0.274 0.000 2.012 128 L HA -0.289 4.072 4.340 0.035 0.000 0.210 128 L C 2.589 179.512 176.870 0.089 0.000 1.073 128 L CA 1.574 56.521 54.840 0.178 0.000 0.748 128 L CB -1.166 40.963 42.059 0.116 0.000 0.891 128 L HN 0.090 nan 8.230 nan 0.000 0.431 129 L N -0.434 120.734 121.223 -0.091 0.000 2.012 129 L HA -0.270 4.091 4.340 0.035 0.000 0.210 129 L C 2.189 179.002 176.870 -0.095 0.000 1.073 129 L CA 1.279 56.054 54.840 -0.108 0.000 0.748 129 L CB -0.727 41.201 42.059 -0.218 0.000 0.891 129 L HN 0.281 nan 8.230 nan 0.000 0.431 130 D N -0.535 119.784 120.400 -0.135 0.000 2.265 130 D HA -0.173 4.487 4.640 0.035 0.000 0.208 130 D C 2.198 178.355 176.300 -0.240 0.000 0.977 130 D CA 0.877 54.776 54.000 -0.168 0.000 0.871 130 D CB -0.099 40.603 40.800 -0.163 0.000 0.925 130 D HN 0.376 nan 8.370 nan 0.000 0.485 131 Q N -0.917 118.704 119.800 -0.297 0.000 2.425 131 Q HA 0.177 4.538 4.340 0.035 0.000 0.204 131 Q C 1.267 177.083 176.000 -0.307 0.000 0.933 131 Q CA 0.748 56.347 55.803 -0.341 0.000 0.939 131 Q CB 1.031 29.519 28.738 -0.416 0.000 1.044 131 Q HN 0.351 nan 8.270 nan 0.000 0.513 132 G N 0.700 109.378 108.800 -0.203 0.000 2.148 132 G HA2 -0.210 3.771 3.960 0.035 0.000 0.203 132 G HA3 -0.210 3.771 3.960 0.035 0.000 0.203 132 G C -0.273 174.503 174.900 -0.206 0.000 0.993 132 G CA -0.562 44.412 45.100 -0.211 0.000 0.661 132 G HN 0.206 nan 8.290 nan 0.000 0.518 133 F N 1.836 121.758 119.950 -0.046 0.000 2.443 133 F HA 0.458 5.006 4.527 0.036 0.000 0.353 133 F C 1.203 177.000 175.800 -0.005 0.000 1.101 133 F CA -0.193 57.821 58.000 0.024 0.000 1.226 133 F CB 0.830 39.874 39.000 0.073 0.000 1.140 133 F HN -0.208 nan 8.300 nan 0.000 0.557 134 K N 5.464 125.959 120.400 0.157 0.000 2.205 134 K HA 0.161 4.502 4.320 0.035 0.000 0.279 134 K C -1.713 174.900 176.600 0.021 0.000 1.027 134 K CA -1.573 54.689 56.287 -0.042 0.000 0.932 134 K CB 1.084 33.384 32.500 -0.332 0.000 1.032 134 K HN 0.234 nan 8.250 nan 0.000 0.466 135 P HA -0.264 nan 4.420 nan 0.000 0.217 135 P C 0.999 178.404 177.300 0.175 0.000 1.148 135 P CA 1.529 64.713 63.100 0.139 0.000 0.834 135 P CB 0.207 31.982 31.700 0.125 0.000 0.783 136 Q N -0.477 119.356 119.800 0.055 0.000 2.515 136 Q HA -0.147 4.213 4.340 0.035 0.000 0.212 136 Q C 0.720 176.888 176.000 0.280 0.000 0.970 136 Q CA 1.221 57.095 55.803 0.118 0.000 0.941 136 Q CB -1.125 27.615 28.738 0.003 0.000 0.998 136 Q HN 0.523 nan 8.270 nan 0.000 0.518 137 H N -0.370 118.829 119.070 0.215 0.000 2.592 137 H HA 0.421 4.997 4.556 0.034 0.000 0.279 137 H C -0.167 175.304 175.328 0.239 0.000 1.089 137 H CA -0.503 55.541 56.048 -0.006 0.000 1.150 137 H CB 0.709 30.435 29.762 -0.060 0.000 1.575 137 H HN 0.042 nan 8.280 nan 0.000 0.547 138 L N -0.071 121.554 121.223 0.669 0.000 2.319 138 L HA 0.530 4.890 4.340 0.035 0.000 0.267 138 L C -0.102 177.133 176.870 0.609 0.000 1.011 138 L CA -0.754 54.445 54.840 0.598 0.000 0.818 138 L CB 2.246 44.562 42.059 0.429 0.000 1.316 138 L HN -0.057 nan 8.230 nan 0.000 0.432 139 S N 0.918 116.881 115.700 0.438 0.000 2.564 139 S HA 0.750 5.240 4.470 0.035 0.000 0.274 139 S C -1.263 173.399 174.600 0.104 0.000 1.124 139 S CA -0.511 57.786 58.200 0.161 0.000 0.869 139 S CB 1.476 64.675 63.200 -0.002 0.000 1.105 139 S HN 0.413 nan 8.310 nan 0.000 0.472 140 I N 2.267 122.834 120.570 -0.005 0.000 2.466 140 I HA 0.556 4.747 4.170 0.035 0.000 0.289 140 I C -0.344 175.704 176.117 -0.116 0.000 1.026 140 I CA -0.518 60.741 61.300 -0.068 0.000 1.078 140 I CB 1.957 39.866 38.000 -0.152 0.000 1.249 140 I HN 0.466 nan 8.210 nan 0.000 0.429 141 S N 3.160 118.754 115.700 -0.178 0.000 2.588 141 S HA 0.974 5.465 4.470 0.035 0.000 0.275 141 S C -0.703 173.466 174.600 -0.718 0.000 1.130 141 S CA -0.411 57.627 58.200 -0.270 0.000 0.855 141 S CB 2.322 65.502 63.200 -0.034 0.000 1.116 141 S HN 1.007 nan 8.310 nan 0.000 0.472 142 G N 1.788 110.167 108.800 -0.701 0.000 2.387 142 G HA2 0.468 4.449 3.960 0.035 0.000 0.294 142 G HA3 0.468 4.449 3.960 0.035 0.000 0.294 142 G C -2.505 172.153 174.900 -0.403 0.000 1.509 142 G CA -0.606 43.983 45.100 -0.851 0.000 0.806 142 G HN 0.746 nan 8.290 nan 0.000 0.546 143 D N -0.530 119.720 120.400 -0.250 0.000 2.575 143 D HA 0.715 5.376 4.640 0.035 0.000 0.236 143 D C 0.637 176.875 176.300 -0.103 0.000 1.075 143 D CA 0.252 54.161 54.000 -0.152 0.000 0.860 143 D CB 1.896 42.661 40.800 -0.059 0.000 1.475 143 D HN 1.051 nan 8.370 nan 0.000 0.474 144 S N 1.067 116.713 115.700 -0.089 0.000 4.140 144 S HA -0.392 4.099 4.470 0.035 0.000 0.618 144 S C 1.765 176.451 174.600 0.143 0.000 1.896 144 S CA 2.496 60.761 58.200 0.107 0.000 4.240 144 S CB -1.667 61.653 63.200 0.200 0.000 0.208 144 S HN 1.308 nan 8.310 nan 0.000 0.487 145 A N 1.091 123.974 122.820 0.105 0.000 1.940 145 A HA 0.110 4.450 4.320 0.035 0.000 0.219 145 A C 2.576 179.892 177.584 -0.446 0.000 1.176 145 A CA 2.627 54.539 52.037 -0.208 0.000 0.631 145 A CB -1.663 16.971 19.000 -0.610 0.000 0.814 145 A HN 1.702 nan 8.150 nan 0.000 0.446 146 G N -0.703 107.891 108.800 -0.344 0.000 2.432 146 G HA2 0.012 3.993 3.960 0.035 0.000 0.219 146 G HA3 0.012 3.993 3.960 0.035 0.000 0.219 146 G C 1.471 176.195 174.900 -0.293 0.000 1.135 146 G CA 1.256 46.139 45.100 -0.363 0.000 0.767 146 G HN 0.712 nan 8.290 nan 0.000 0.550 147 G N 0.765 109.448 108.800 -0.195 0.000 2.402 147 G HA2 0.085 4.066 3.960 0.035 0.000 0.216 147 G HA3 0.085 4.066 3.960 0.035 0.000 0.216 147 G C 1.749 176.588 174.900 -0.102 0.000 1.162 147 G CA 1.318 46.329 45.100 -0.150 0.000 0.777 147 G HN 0.552 nan 8.290 nan 0.000 0.539 148 G N 0.905 109.673 108.800 -0.053 0.000 2.480 148 G HA2 -0.200 3.780 3.960 0.035 0.000 0.216 148 G HA3 -0.200 3.780 3.960 0.035 0.000 0.216 148 G C 1.750 176.629 174.900 -0.034 0.000 1.200 148 G CA 0.726 45.816 45.100 -0.017 0.000 0.782 148 G HN 0.362 nan 8.290 nan 0.000 0.554 149 L N 0.316 121.497 121.223 -0.069 0.000 2.021 149 L HA -0.183 4.177 4.340 0.035 0.000 0.215 149 L C 3.065 179.838 176.870 -0.161 0.000 1.074 149 L CA 1.322 56.096 54.840 -0.111 0.000 0.760 149 L CB -0.388 41.499 42.059 -0.287 0.000 0.889 149 L HN 0.146 nan 8.230 nan 0.000 0.433 150 V N -0.172 119.624 119.914 -0.197 0.000 2.317 150 V HA -0.360 3.781 4.120 0.035 0.000 0.251 150 V C 2.440 178.440 176.094 -0.156 0.000 1.065 150 V CA 1.643 63.823 62.300 -0.200 0.000 1.049 150 V CB -0.411 31.286 31.823 -0.210 0.000 0.651 150 V HN 0.362 nan 8.190 nan 0.000 0.450 151 L N -0.574 120.583 121.223 -0.109 0.000 2.072 151 L HA -0.029 4.332 4.340 0.035 0.000 0.205 151 L C 2.704 179.538 176.870 -0.061 0.000 1.079 151 L CA 2.223 57.019 54.840 -0.072 0.000 0.752 151 L CB -1.808 40.229 42.059 -0.037 0.000 0.906 151 L HN 0.386 nan 8.230 nan 0.000 0.436 152 A N -0.184 122.607 122.820 -0.048 0.000 1.865 152 A HA -0.168 4.172 4.320 0.035 0.000 0.217 152 A C 2.432 179.912 177.584 -0.175 0.000 1.191 152 A CA 1.944 53.961 52.037 -0.033 0.000 0.623 152 A CB -0.863 18.149 19.000 0.021 0.000 0.826 152 A HN 0.201 nan 8.150 nan 0.000 0.444 153 V N 0.237 120.037 119.914 -0.190 0.000 2.332 153 V HA -0.287 3.854 4.120 0.035 0.000 0.248 153 V C 2.582 178.531 176.094 -0.241 0.000 1.055 153 V CA 2.015 64.175 62.300 -0.233 0.000 1.038 153 V CB -0.818 30.873 31.823 -0.220 0.000 0.651 153 V HN 0.559 nan 8.190 nan 0.000 0.450 154 L N -0.629 120.468 121.223 -0.210 0.000 1.994 154 L HA -0.168 4.193 4.340 0.035 0.000 0.208 154 L C 2.501 179.296 176.870 -0.125 0.000 1.071 154 L CA 1.411 56.139 54.840 -0.186 0.000 0.745 154 L CB -0.766 41.208 42.059 -0.142 0.000 0.892 154 L HN 0.187 nan 8.230 nan 0.000 0.431 155 V N -0.932 118.929 119.914 -0.088 0.000 2.287 155 V HA -0.316 3.825 4.120 0.035 0.000 0.248 155 V C 2.716 178.765 176.094 -0.075 0.000 1.053 155 V CA 2.125 64.420 62.300 -0.008 0.000 1.027 155 V CB -0.482 31.412 31.823 0.118 0.000 0.646 155 V HN 0.470 nan 8.190 nan 0.000 0.447 156 S N -0.323 115.151 115.700 -0.378 0.000 2.368 156 S HA -0.151 4.340 4.470 0.035 0.000 0.224 156 S C 2.129 176.609 174.600 -0.200 0.000 1.029 156 S CA 1.520 59.381 58.200 -0.565 0.000 0.988 156 S CB -0.323 62.284 63.200 -0.987 0.000 0.838 156 S HN 0.608 nan 8.310 nan 0.000 0.462 157 A N 1.967 124.698 122.820 -0.148 0.000 1.933 157 A HA -0.077 4.263 4.320 0.035 0.000 0.218 157 A C 2.217 179.808 177.584 0.012 0.000 1.175 157 A CA 1.537 53.554 52.037 -0.033 0.000 0.628 157 A CB -0.743 18.246 19.000 -0.019 0.000 0.814 157 A HN 0.601 nan 8.150 nan 0.000 0.444 158 R N -0.137 120.360 120.500 -0.005 0.000 2.075 158 R HA -0.186 4.175 4.340 0.035 0.000 0.230 158 R C 1.449 177.776 176.300 0.045 0.000 1.140 158 R CA 1.980 58.097 56.100 0.027 0.000 0.928 158 R CB -0.602 29.712 30.300 0.023 0.000 0.834 158 R HN 0.409 nan 8.270 nan 0.000 0.429 159 D N 0.589 121.026 120.400 0.063 0.000 2.311 159 D HA -0.208 4.453 4.640 0.035 0.000 0.204 159 D C 1.294 177.635 176.300 0.069 0.000 1.000 159 D CA 1.351 55.405 54.000 0.089 0.000 0.910 159 D CB -0.117 40.786 40.800 0.171 0.000 0.900 159 D HN 0.503 nan 8.370 nan 0.000 0.463 160 Q N -1.430 118.400 119.800 0.050 0.000 2.247 160 Q HA 0.315 4.676 4.340 0.035 0.000 0.204 160 Q C 1.230 177.257 176.000 0.046 0.000 0.872 160 Q CA 0.369 56.199 55.803 0.046 0.000 0.951 160 Q CB 1.137 29.897 28.738 0.037 0.000 1.099 160 Q HN 0.298 nan 8.270 nan 0.000 0.501 161 G N 0.570 109.399 108.800 0.049 0.000 2.199 161 G HA2 -0.242 3.738 3.960 0.035 0.000 0.254 161 G HA3 -0.242 3.738 3.960 0.035 0.000 0.254 161 G C 0.073 175.008 174.900 0.060 0.000 0.982 161 G CA -0.321 44.807 45.100 0.047 0.000 0.632 161 G HN 0.182 nan 8.290 nan 0.000 0.529 162 L N 2.236 123.508 121.223 0.081 0.000 2.506 162 L HA 0.342 4.702 4.340 0.035 0.000 0.281 162 L C -1.274 175.681 176.870 0.142 0.000 1.228 162 L CA -1.359 53.557 54.840 0.126 0.000 0.850 162 L CB -0.383 41.802 42.059 0.211 0.000 1.110 162 L HN 0.098 nan 8.230 nan 0.000 0.496 163 P HA 0.235 nan 4.420 nan 0.000 0.282 163 P C -0.468 176.964 177.300 0.219 0.000 1.249 163 P CA -0.762 62.425 63.100 0.145 0.000 0.806 163 P CB 0.691 32.453 31.700 0.103 0.000 0.984 164 M N 3.644 123.323 119.600 0.131 0.000 2.245 164 M HA 0.191 4.692 4.480 0.035 0.000 0.344 164 M C -1.651 174.741 176.300 0.153 0.000 1.170 164 M CA -1.721 53.635 55.300 0.094 0.000 1.135 164 M CB -0.593 32.032 32.600 0.040 0.000 1.574 164 M HN 0.304 nan 8.290 nan 0.000 0.452 165 P HA 0.190 nan 4.420 nan 0.000 0.302 165 P C -0.005 177.376 177.300 0.134 0.000 1.301 165 P CA -0.084 63.147 63.100 0.218 0.000 0.745 165 P CB 0.366 32.188 31.700 0.203 0.000 1.331 166 A N -0.926 121.985 122.820 0.152 0.000 2.081 166 A HA 0.202 4.543 4.320 0.035 0.000 0.214 166 A C 0.988 178.530 177.584 -0.070 0.000 1.158 166 A CA 1.274 53.350 52.037 0.065 0.000 0.724 166 A CB -0.680 18.410 19.000 0.150 0.000 0.826 166 A HN 0.717 nan 8.150 nan 0.000 0.463 167 S N -3.118 112.531 115.700 -0.085 0.000 2.611 167 S HA 0.730 5.220 4.470 0.035 0.000 0.268 167 S C -0.896 173.691 174.600 -0.022 0.000 1.156 167 S CA -0.121 58.036 58.200 -0.071 0.000 0.817 167 S CB 1.095 64.166 63.200 -0.216 0.000 1.122 167 S HN 1.621 nan 8.310 nan 0.000 0.466 168 A N 0.518 123.364 122.820 0.043 0.000 2.465 168 A HA 0.756 5.096 4.320 0.035 0.000 0.292 168 A C -1.612 175.942 177.584 -0.050 0.000 1.041 168 A CA -0.561 51.459 52.037 -0.028 0.000 0.718 168 A CB 0.780 19.746 19.000 -0.055 0.000 1.266 168 A HN 0.834 nan 8.150 nan 0.000 0.403 169 I N 3.976 124.482 120.570 -0.107 0.000 2.595 169 I HA 0.323 4.514 4.170 0.035 0.000 0.275 169 I C -2.394 173.600 176.117 -0.205 0.000 1.092 169 I CA -1.725 59.466 61.300 -0.181 0.000 1.145 169 I CB 1.783 39.671 38.000 -0.187 0.000 1.276 169 I HN 0.329 nan 8.210 nan 0.000 0.497 170 P HA 0.275 nan 4.420 nan 0.000 0.276 170 P C -0.336 176.853 177.300 -0.185 0.000 1.243 170 P CA 0.024 63.021 63.100 -0.173 0.000 0.768 170 P CB 1.056 32.690 31.700 -0.109 0.000 0.856 171 I N 2.294 122.722 120.570 -0.236 0.000 2.328 171 I HA 0.088 4.279 4.170 0.035 0.000 0.287 171 I C 0.533 176.517 176.117 -0.222 0.000 1.012 171 I CA -0.379 60.729 61.300 -0.320 0.000 1.195 171 I CB 0.572 38.220 38.000 -0.588 0.000 1.350 171 I HN 0.341 nan 8.210 nan 0.000 0.464 172 S N 4.839 120.492 115.700 -0.078 0.000 3.631 172 S HA -0.092 4.399 4.470 0.035 0.000 0.366 172 S C -2.118 172.538 174.600 0.093 0.000 0.993 172 S CA -0.296 57.925 58.200 0.035 0.000 1.167 172 S CB -1.396 61.739 63.200 -0.109 0.000 0.909 172 S HN 0.535 nan 8.310 nan 0.000 0.478 173 P HA 0.125 nan 4.420 nan 0.000 0.268 173 P C -0.286 177.170 177.300 0.260 0.000 1.205 173 P CA -0.022 63.141 63.100 0.105 0.000 0.771 173 P CB 0.432 32.160 31.700 0.046 0.000 0.858 174 W N 4.252 125.581 121.300 0.049 0.000 2.288 174 W HA 0.543 5.221 4.660 0.030 0.000 0.325 174 W C -0.594 175.985 176.519 0.100 0.000 1.019 174 W CA -1.151 56.251 57.345 0.095 0.000 1.403 174 W CB 0.176 29.700 29.460 0.107 0.000 1.226 174 W HN 0.481 nan 8.180 nan 0.000 0.391 175 A N 4.235 127.164 122.820 0.181 0.000 2.589 175 A HA 0.255 4.596 4.320 0.035 0.000 0.283 175 A C -0.663 176.898 177.584 -0.038 0.000 1.187 175 A CA -0.054 51.985 52.037 0.004 0.000 0.957 175 A CB 0.020 19.031 19.000 0.018 0.000 1.175 175 A HN 0.330 nan 8.150 nan 0.000 0.532 176 D N -0.181 120.215 120.400 -0.006 0.000 2.365 176 D HA 0.219 4.880 4.640 0.035 0.000 0.235 176 D C 0.674 177.064 176.300 0.150 0.000 1.368 176 D CA -0.321 53.743 54.000 0.107 0.000 1.001 176 D CB 0.682 41.580 40.800 0.163 0.000 1.364 176 D HN -0.013 nan 8.370 nan 0.000 0.577 177 M N 1.416 121.009 119.600 -0.012 0.000 2.557 177 M HA -0.041 4.460 4.480 0.035 0.000 0.259 177 M C 1.878 178.278 176.300 0.166 0.000 1.086 177 M CA 0.810 56.108 55.300 -0.003 0.000 1.096 177 M CB -1.157 31.355 32.600 -0.147 0.000 1.424 177 M HN 0.498 nan 8.290 nan 0.000 0.488 178 T N -2.641 112.013 114.554 0.166 0.000 2.904 178 T HA -0.095 4.276 4.350 0.035 0.000 0.267 178 T C 1.134 175.848 174.700 0.023 0.000 1.059 178 T CA 0.610 62.765 62.100 0.092 0.000 1.137 178 T CB -0.779 68.156 68.868 0.112 0.000 0.879 178 T HN 0.485 nan 8.240 nan 0.000 0.467 179 C N 2.430 121.745 119.300 0.024 0.000 4.209 179 C HA -0.100 4.380 4.460 0.035 0.000 0.305 179 C C 1.496 176.025 174.990 -0.768 0.000 1.339 179 C CA 0.723 59.480 59.018 -0.435 0.000 2.062 179 C CB -3.139 24.421 27.740 -0.300 0.000 1.307 179 C HN 0.940 nan 8.230 nan 0.000 0.706 180 T N -4.252 110.065 114.554 -0.395 0.000 3.058 180 T HA 0.146 4.517 4.350 0.035 0.000 0.278 180 T C 0.183 174.854 174.700 -0.048 0.000 0.974 180 T CA 0.120 62.095 62.100 -0.208 0.000 0.893 180 T CB -0.012 68.825 68.868 -0.051 0.000 1.138 180 T HN 0.693 nan 8.240 nan 0.000 0.529 181 N N 1.958 120.712 118.700 0.090 0.000 2.416 181 N HA 0.084 4.845 4.740 0.035 0.000 0.246 181 N C 0.228 175.933 175.510 0.325 0.000 1.260 181 N CA -0.214 53.004 53.050 0.280 0.000 0.897 181 N CB 0.562 39.293 38.487 0.407 0.000 1.110 181 N HN 0.077 nan 8.380 nan 0.000 0.439 182 D N 0.209 120.729 120.400 0.200 0.000 2.106 182 D HA -0.194 4.467 4.640 0.035 0.000 0.191 182 D C 1.803 178.209 176.300 0.178 0.000 0.997 182 D CA 1.619 55.710 54.000 0.151 0.000 0.834 182 D CB -0.285 40.571 40.800 0.093 0.000 0.956 182 D HN 0.555 nan 8.370 nan 0.000 0.448 183 S N -0.565 115.225 115.700 0.151 0.000 2.493 183 S HA -0.171 4.320 4.470 0.035 0.000 0.243 183 S C 1.807 176.383 174.600 -0.039 0.000 0.991 183 S CA 0.482 58.699 58.200 0.028 0.000 0.957 183 S CB -0.753 62.422 63.200 -0.042 0.000 0.756 183 S HN 0.188 nan 8.310 nan 0.000 0.521 184 F N 2.017 121.973 119.950 0.010 0.000 2.206 184 F HA 0.138 4.686 4.527 0.035 0.000 0.298 184 F C 2.499 178.298 175.800 -0.002 0.000 1.090 184 F CA 0.976 58.974 58.000 -0.003 0.000 1.323 184 F CB -0.240 38.762 39.000 0.004 0.000 1.028 184 F HN 0.169 nan 8.300 nan 0.000 0.492 185 K N -0.760 119.758 120.400 0.197 0.000 2.078 185 K HA -0.057 4.284 4.320 0.035 0.000 0.203 185 K C 2.246 178.883 176.600 0.061 0.000 1.043 185 K CA 1.461 57.811 56.287 0.106 0.000 0.960 185 K CB -0.784 31.770 32.500 0.089 0.000 0.761 185 K HN 0.107 nan 8.250 nan 0.000 0.448 186 T N 1.187 115.774 114.554 0.056 0.000 2.622 186 T HA -0.137 4.234 4.350 0.035 0.000 0.266 186 T C 1.613 176.317 174.700 0.007 0.000 1.047 186 T CA 1.234 63.350 62.100 0.028 0.000 1.159 186 T CB -0.004 68.880 68.868 0.027 0.000 0.863 186 T HN 0.009 nan 8.240 nan 0.000 0.422 187 R N 1.021 121.514 120.500 -0.011 0.000 2.335 187 R HA 0.435 4.796 4.340 0.035 0.000 0.223 187 R C 2.189 178.464 176.300 -0.043 0.000 0.940 187 R CA 0.577 56.656 56.100 -0.035 0.000 1.086 187 R CB -1.063 29.203 30.300 -0.057 0.000 1.073 187 R HN 0.548 nan 8.270 nan 0.000 0.504 188 A N 1.426 124.232 122.820 -0.023 0.000 1.858 188 A HA -0.165 4.176 4.320 0.035 0.000 0.216 188 A C 1.875 179.446 177.584 -0.021 0.000 1.190 188 A CA 1.102 53.127 52.037 -0.021 0.000 0.617 188 A CB -0.265 18.742 19.000 0.012 0.000 0.827 188 A HN 0.309 nan 8.150 nan 0.000 0.443 189 E N -0.668 119.524 120.200 -0.013 0.000 2.512 189 E HA 0.172 4.543 4.350 0.035 0.000 0.195 189 E C 1.175 177.764 176.600 -0.019 0.000 1.083 189 E CA 0.432 56.824 56.400 -0.013 0.000 0.873 189 E CB -0.077 29.619 29.700 -0.008 0.000 0.897 189 E HN 0.553 nan 8.360 nan 0.000 0.514 190 A N 0.130 122.935 122.820 -0.025 0.000 2.358 190 A HA 0.065 4.406 4.320 0.035 0.000 0.223 190 A C 0.438 178.003 177.584 -0.030 0.000 1.218 190 A CA -0.299 51.721 52.037 -0.028 0.000 0.942 190 A CB 0.566 19.548 19.000 -0.029 0.000 1.005 190 A HN 0.056 nan 8.150 nan 0.000 0.514 191 D N 1.254 121.633 120.400 -0.036 0.000 2.380 191 D HA 0.275 4.936 4.640 0.035 0.000 0.230 191 D C -1.427 174.857 176.300 -0.028 0.000 1.154 191 D CA -1.755 52.225 54.000 -0.034 0.000 0.859 191 D CB 1.463 42.222 40.800 -0.068 0.000 1.045 191 D HN 0.124 nan 8.370 nan 0.000 0.495 192 P HA -0.086 nan 4.420 nan 0.000 0.223 192 P C 0.862 178.157 177.300 -0.007 0.000 1.151 192 P CA 0.489 63.579 63.100 -0.016 0.000 0.787 192 P CB 0.243 31.929 31.700 -0.025 0.000 0.788 198 G N 0.871 109.681 108.800 0.016 0.000 2.411 198 G HA2 0.071 4.052 3.960 0.035 0.000 0.213 198 G HA3 0.071 4.052 3.960 0.035 0.000 0.213 198 G C 1.583 176.486 174.900 0.006 0.000 1.166 198 G CA 0.939 46.046 45.100 0.011 0.000 0.802 198 G HN 0.438 nan 8.290 nan 0.000 0.533 199 I N 0.698 121.247 120.570 -0.034 0.000 2.394 199 I HA -0.110 4.081 4.170 0.035 0.000 0.251 199 I C 2.043 178.198 176.117 0.063 0.000 1.136 199 I CA 0.798 62.039 61.300 -0.098 0.000 1.425 199 I CB -0.011 37.837 38.000 -0.254 0.000 1.079 199 I HN 0.041 nan 8.210 nan 0.000 0.425 200 N N 1.140 119.889 118.700 0.082 0.000 2.381 200 N HA -0.217 4.544 4.740 0.035 0.000 0.182 200 N C 1.731 177.324 175.510 0.138 0.000 1.025 200 N CA 0.927 54.050 53.050 0.122 0.000 0.888 200 N CB -0.104 38.420 38.487 0.061 0.000 0.965 200 N HN 0.329 nan 8.380 nan 0.000 0.438 201 K N 1.182 121.651 120.400 0.114 0.000 2.103 201 K HA 0.110 4.451 4.320 0.035 0.000 0.204 201 K C 2.004 178.703 176.600 0.165 0.000 1.052 201 K CA 0.849 57.203 56.287 0.112 0.000 0.945 201 K CB -0.039 32.509 32.500 0.081 0.000 0.722 201 K HN 0.053 nan 8.250 nan 0.000 0.443 202 M N -0.160 119.570 119.600 0.216 0.000 2.132 202 M HA -0.064 4.437 4.480 0.035 0.000 0.263 202 M C 2.293 178.841 176.300 0.413 0.000 1.065 202 M CA 1.644 57.136 55.300 0.319 0.000 1.122 202 M CB -0.490 32.324 32.600 0.357 0.000 1.365 202 M HN 0.259 nan 8.290 nan 0.000 0.411 203 A N 0.829 123.939 122.820 0.483 0.000 1.908 203 A HA -0.102 4.239 4.320 0.035 0.000 0.218 203 A C 2.437 180.136 177.584 0.193 0.000 1.181 203 A CA 2.145 54.391 52.037 0.349 0.000 0.627 203 A CB -1.006 18.194 19.000 0.334 0.000 0.818 203 A HN 0.500 nan 8.150 nan 0.000 0.445 204 A N -0.298 122.620 122.820 0.162 0.000 1.865 204 A HA -0.217 4.124 4.320 0.035 0.000 0.217 204 A C 2.251 179.900 177.584 0.108 0.000 1.191 204 A CA 1.813 53.910 52.037 0.100 0.000 0.623 204 A CB -0.544 18.507 19.000 0.085 0.000 0.826 204 A HN 0.547 nan 8.150 nan 0.000 0.444 205 R N -2.402 118.189 120.500 0.151 0.000 2.091 205 R HA -0.168 4.193 4.340 0.035 0.000 0.238 205 R C 2.193 178.620 176.300 0.213 0.000 1.136 205 R CA 1.795 57.992 56.100 0.163 0.000 0.959 205 R CB -0.481 29.925 30.300 0.176 0.000 0.856 205 R HN 0.682 nan 8.270 nan 0.000 0.437 206 Y N 1.103 121.446 120.300 0.072 0.000 2.163 206 Y HA -0.103 4.468 4.550 0.034 0.000 0.288 206 Y C 1.823 177.703 175.900 -0.034 0.000 1.136 206 Y CA 1.308 59.412 58.100 0.007 0.000 1.147 206 Y CB -0.262 38.132 38.460 -0.111 0.000 0.987 206 Y HN -0.055 nan 8.280 nan 0.000 0.509 207 L N -0.156 120.994 121.223 -0.122 0.000 2.109 207 L HA -0.160 4.201 4.340 0.035 0.000 0.207 207 L C 1.062 177.857 176.870 -0.125 0.000 1.086 207 L CA 1.334 56.008 54.840 -0.278 0.000 0.760 207 L CB -0.718 41.206 42.059 -0.225 0.000 0.910 207 L HN 0.278 nan 8.230 nan 0.000 0.437 208 N N 0.126 118.799 118.700 -0.045 0.000 2.725 208 N HA -0.219 4.542 4.740 0.035 0.000 0.251 208 N C 0.603 176.101 175.510 -0.019 0.000 1.031 208 N CA 0.956 53.998 53.050 -0.014 0.000 0.720 208 N CB -0.987 37.498 38.487 -0.003 0.000 0.930 208 N HN 0.604 nan 8.380 nan 0.000 0.543 209 G N -2.829 105.952 108.800 -0.031 0.000 2.195 209 G HA2 0.006 3.987 3.960 0.035 0.000 0.224 209 G HA3 0.006 3.987 3.960 0.035 0.000 0.224 209 G C 0.360 175.236 174.900 -0.040 0.000 0.990 209 G CA 0.529 45.611 45.100 -0.029 0.000 0.639 209 G HN 1.302 nan 8.290 nan 0.000 0.514 210 A N 0.212 122.995 122.820 -0.062 0.000 2.332 210 A HA 0.538 4.879 4.320 0.035 0.000 0.258 210 A C 0.442 177.957 177.584 -0.115 0.000 1.087 210 A CA 0.524 52.526 52.037 -0.058 0.000 0.802 210 A CB 0.314 19.283 19.000 -0.051 0.000 1.042 210 A HN 0.530 nan 8.150 nan 0.000 0.489 211 D N 1.444 121.799 120.400 -0.075 0.000 2.479 211 D HA 0.181 4.841 4.640 0.035 0.000 0.257 211 D C 1.225 177.416 176.300 -0.182 0.000 1.230 211 D CA 0.898 54.832 54.000 -0.110 0.000 0.912 211 D CB 0.649 41.400 40.800 -0.082 0.000 1.130 211 D HN 0.526 nan 8.370 nan 0.000 0.515 212 A N 4.673 127.382 122.820 -0.185 0.000 2.225 212 A HA -0.130 4.211 4.320 0.035 0.000 0.215 212 A C 1.576 179.052 177.584 -0.180 0.000 1.164 212 A CA 0.942 52.865 52.037 -0.190 0.000 0.710 212 A CB -0.050 18.877 19.000 -0.122 0.000 0.780 212 A HN 0.595 nan 8.150 nan 0.000 0.473 213 K N -0.322 119.921 120.400 -0.261 0.000 2.440 213 K HA 0.079 4.420 4.320 0.035 0.000 0.206 213 K C -0.008 176.484 176.600 -0.181 0.000 1.025 213 K CA -0.375 55.654 56.287 -0.430 0.000 1.135 213 K CB 0.160 32.165 32.500 -0.825 0.000 0.856 213 K HN 0.500 nan 8.250 nan 0.000 0.502 214 H N 2.043 120.986 119.070 -0.212 0.000 3.004 214 H HA 0.009 4.585 4.556 0.034 0.000 0.316 214 H C -1.872 173.423 175.328 -0.056 0.000 1.014 214 H CA -1.477 54.477 56.048 -0.157 0.000 1.454 214 H CB 1.205 30.846 29.762 -0.201 0.000 1.472 214 H HN -0.063 nan 8.280 nan 0.000 0.571 215 P HA -0.213 nan 4.420 nan 0.000 0.217 215 P C 0.985 178.550 177.300 0.440 0.000 1.158 215 P CA 1.869 65.097 63.100 0.213 0.000 0.887 215 P CB -0.135 31.548 31.700 -0.029 0.000 0.792 216 Y N -1.777 118.839 120.300 0.526 0.000 2.475 216 Y HA 0.091 4.661 4.550 0.033 0.000 0.289 216 Y C 2.446 178.433 175.900 0.146 0.000 1.121 216 Y CA -0.014 58.240 58.100 0.257 0.000 1.257 216 Y CB -0.377 38.206 38.460 0.205 0.000 1.026 216 Y HN -0.059 nan 8.280 nan 0.000 0.555 217 A N -0.185 122.655 122.820 0.033 0.000 1.861 217 A HA -0.014 4.327 4.320 0.035 0.000 0.212 217 A C 1.208 178.716 177.584 -0.127 0.000 1.199 217 A CA 0.815 52.658 52.037 -0.323 0.000 0.613 217 A CB -0.394 18.023 19.000 -0.972 0.000 0.846 217 A HN 0.150 nan 8.150 nan 0.000 0.446 218 S N 0.846 116.549 115.700 0.006 0.000 2.328 218 S HA 0.399 4.889 4.470 0.035 0.000 0.204 218 S C -2.409 172.279 174.600 0.147 0.000 1.475 218 S CA -0.995 57.257 58.200 0.086 0.000 1.148 218 S CB 1.115 64.485 63.200 0.283 0.000 1.077 218 S HN 0.223 nan 8.310 nan 0.000 0.479 219 P HA -0.056 nan 4.420 nan 0.000 0.229 219 P C 0.769 178.061 177.300 -0.013 0.000 1.150 219 P CA 0.808 63.951 63.100 0.072 0.000 0.765 219 P CB 0.026 31.754 31.700 0.046 0.000 0.783 220 N N -1.331 117.284 118.700 -0.140 0.000 2.512 220 N HA -0.009 4.752 4.740 0.035 0.000 0.183 220 N C 0.625 175.875 175.510 -0.433 0.000 1.073 220 N CA 0.687 53.547 53.050 -0.315 0.000 0.911 220 N CB -0.552 37.667 38.487 -0.446 0.000 0.964 220 N HN 0.268 nan 8.380 nan 0.000 0.447 221 F N -0.532 119.431 119.950 0.021 0.000 2.654 221 F HA 0.456 5.008 4.527 0.042 0.000 0.303 221 F C 0.973 176.777 175.800 0.007 0.000 1.099 221 F CA -0.617 57.387 58.000 0.007 0.000 1.270 221 F CB 0.289 39.282 39.000 -0.012 0.000 1.024 221 F HN -0.133 nan 8.300 nan 0.000 0.548 222 A N 0.434 123.340 122.820 0.144 0.000 2.256 222 A HA 0.302 4.643 4.320 0.035 0.000 0.318 222 A C -0.166 177.467 177.584 0.081 0.000 1.103 222 A CA -0.679 51.429 52.037 0.119 0.000 0.860 222 A CB 0.370 19.462 19.000 0.152 0.000 1.182 222 A HN 0.291 nan 8.150 nan 0.000 0.501 223 N N 0.850 119.595 118.700 0.075 0.000 2.411 223 N HA 0.236 4.996 4.740 0.035 0.000 0.259 223 N C -0.121 175.424 175.510 0.058 0.000 1.103 223 N CA -0.285 52.799 53.050 0.057 0.000 0.954 223 N CB 0.419 38.936 38.487 0.049 0.000 1.085 223 N HN 0.562 nan 8.380 nan 0.000 0.485 224 L N 2.554 123.802 121.223 0.042 0.000 2.607 224 L HA 0.152 4.513 4.340 0.035 0.000 0.228 224 L C 0.913 177.800 176.870 0.028 0.000 1.123 224 L CA -0.078 54.781 54.840 0.033 0.000 0.890 224 L CB -0.183 41.889 42.059 0.021 0.000 1.103 224 L HN 0.522 nan 8.230 nan 0.000 0.468 225 K N 1.193 121.611 120.400 0.031 0.000 2.466 225 K HA 0.124 4.464 4.320 0.035 0.000 0.278 225 K C 1.137 177.753 176.600 0.027 0.000 1.048 225 K CA 1.125 57.428 56.287 0.027 0.000 1.088 225 K CB 0.053 32.570 32.500 0.027 0.000 0.884 225 K HN 0.256 nan 8.250 nan 0.000 0.478 226 G N 3.162 111.977 108.800 0.024 0.000 2.175 226 G HA2 -0.231 3.750 3.960 0.035 0.000 0.244 226 G HA3 -0.231 3.750 3.960 0.035 0.000 0.244 226 G C 0.097 175.009 174.900 0.020 0.000 0.982 226 G CA -0.126 44.988 45.100 0.024 0.000 0.641 226 G HN 0.479 nan 8.290 nan 0.000 0.527 227 L N 1.860 123.092 121.223 0.015 0.000 2.473 227 L HA 0.315 4.676 4.340 0.035 0.000 0.268 227 L C -0.841 176.036 176.870 0.012 0.000 1.215 227 L CA -1.174 53.669 54.840 0.004 0.000 0.823 227 L CB 0.105 42.162 42.059 -0.004 0.000 1.099 227 L HN 0.097 nan 8.230 nan 0.000 0.483 228 P HA 0.302 nan 4.420 nan 0.000 0.279 228 P C -2.687 174.634 177.300 0.036 0.000 1.276 228 P CA -1.920 61.191 63.100 0.020 0.000 0.801 228 P CB -0.237 31.471 31.700 0.013 0.000 1.127 229 P HA 0.103 nan 4.420 nan 0.000 0.266 229 P C -0.689 176.730 177.300 0.198 0.000 1.195 229 P CA 0.516 63.692 63.100 0.125 0.000 0.768 229 P CB 0.109 31.883 31.700 0.122 0.000 0.838 230 L N 3.871 125.186 121.223 0.153 0.000 2.313 230 L HA 0.405 4.766 4.340 0.035 0.000 0.283 230 L C -0.201 176.563 176.870 -0.176 0.000 1.013 230 L CA -0.175 54.680 54.840 0.024 0.000 0.816 230 L CB 1.158 43.207 42.059 -0.016 0.000 1.236 230 L HN 0.315 nan 8.230 nan 0.000 0.419 231 L N 4.987 125.902 121.223 -0.513 0.000 2.295 231 L HA 0.582 4.943 4.340 0.035 0.000 0.285 231 L C -0.908 175.752 176.870 -0.351 0.000 1.035 231 L CA -0.445 53.942 54.840 -0.755 0.000 0.806 231 L CB 1.311 42.580 42.059 -1.318 0.000 1.214 231 L HN 0.551 nan 8.230 nan 0.000 0.426 232 I N 3.927 124.400 120.570 -0.162 0.000 2.418 232 I HA 0.294 4.485 4.170 0.035 0.000 0.287 232 I C -0.773 175.451 176.117 0.179 0.000 1.008 232 I CA -0.681 60.602 61.300 -0.028 0.000 1.104 232 I CB 1.547 39.559 38.000 0.020 0.000 1.264 232 I HN 0.504 nan 8.210 nan 0.000 0.438 233 H N 4.667 123.756 119.070 0.031 0.000 2.479 233 H HA 0.771 5.340 4.556 0.022 0.000 0.335 233 H C -0.750 174.718 175.328 0.233 0.000 1.142 233 H CA -0.737 55.416 56.048 0.176 0.000 1.234 233 H CB 2.194 31.973 29.762 0.028 0.000 1.503 233 H HN 0.290 nan 8.280 nan 0.000 0.510 234 V N 1.392 121.641 119.914 0.558 0.000 3.167 234 V HA 0.608 4.749 4.120 0.035 0.000 0.293 234 V C -0.378 176.004 176.094 0.480 0.000 1.379 234 V CA -0.425 62.166 62.300 0.484 0.000 1.019 234 V CB 2.457 34.443 31.823 0.270 0.000 1.115 234 V HN 0.933 nan 8.190 nan 0.000 0.442 235 G N 2.200 111.214 108.800 0.356 0.000 2.389 235 G HA2 0.475 4.456 3.960 0.035 0.000 0.317 235 G HA3 0.475 4.456 3.960 0.035 0.000 0.317 235 G C 0.308 175.216 174.900 0.015 0.000 1.137 235 G CA -0.272 44.807 45.100 -0.036 0.000 0.870 235 G HN 0.973 nan 8.290 nan 0.000 0.496 236 R N 0.101 120.575 120.500 -0.044 0.000 2.120 236 R HA -0.069 4.292 4.340 0.035 0.000 0.234 236 R C 0.198 176.482 176.300 -0.025 0.000 1.123 236 R CA 1.315 57.401 56.100 -0.024 0.000 0.975 236 R CB 0.188 30.464 30.300 -0.041 0.000 0.866 236 R HN 0.430 nan 8.270 nan 0.000 0.446 237 D N 1.075 121.453 120.400 -0.037 0.000 2.894 237 D HA 0.040 4.701 4.640 0.035 0.000 0.248 237 D C -0.691 175.600 176.300 -0.015 0.000 1.291 237 D CA 0.132 54.114 54.000 -0.031 0.000 0.840 237 D CB 0.222 40.997 40.800 -0.041 0.000 1.044 237 D HN 0.500 nan 8.370 nan 0.000 0.484 238 E N -1.982 118.213 120.200 -0.009 0.000 2.312 238 E HA 0.353 4.724 4.350 0.035 0.000 0.267 238 E C 0.499 177.026 176.600 -0.122 0.000 0.894 238 E CA -0.869 55.515 56.400 -0.027 0.000 0.773 238 E CB 1.747 31.492 29.700 0.075 0.000 1.241 238 E HN -0.261 nan 8.360 nan 0.000 0.432 239 V N 1.558 121.331 119.914 -0.234 0.000 2.469 239 V HA -0.213 3.927 4.120 0.035 0.000 0.251 239 V C 1.676 177.396 176.094 -0.624 0.000 1.064 239 V CA 1.513 63.543 62.300 -0.451 0.000 1.066 239 V CB -0.539 30.950 31.823 -0.557 0.000 0.667 239 V HN 0.642 nan 8.190 nan 0.000 0.461 240 L N -0.406 120.569 121.223 -0.412 0.000 2.688 240 L HA 0.144 4.505 4.340 0.035 0.000 0.234 240 L C 1.843 178.677 176.870 -0.060 0.000 1.192 240 L CA 0.022 54.699 54.840 -0.272 0.000 0.984 240 L CB -0.153 41.830 42.059 -0.128 0.000 1.232 240 L HN 0.326 nan 8.230 nan 0.000 0.465 241 L N 0.080 121.268 121.223 -0.059 0.000 1.997 241 L HA -0.295 4.066 4.340 0.035 0.000 0.216 241 L C 2.014 178.908 176.870 0.039 0.000 1.074 241 L CA 1.837 56.686 54.840 0.016 0.000 0.763 241 L CB -0.063 41.998 42.059 0.004 0.000 0.890 241 L HN 0.445 nan 8.230 nan 0.000 0.434 242 D N -0.075 120.345 120.400 0.034 0.000 2.104 242 D HA -0.217 4.444 4.640 0.035 0.000 0.194 242 D C 1.690 178.041 176.300 0.084 0.000 0.994 242 D CA 1.555 55.598 54.000 0.072 0.000 0.830 242 D CB -0.410 40.455 40.800 0.108 0.000 0.959 242 D HN 0.397 nan 8.370 nan 0.000 0.452 243 D N -0.068 120.402 120.400 0.117 0.000 2.157 243 D HA -0.150 4.510 4.640 0.035 0.000 0.191 243 D C 2.111 178.459 176.300 0.079 0.000 1.004 243 D CA 1.521 55.595 54.000 0.125 0.000 0.854 243 D CB -0.205 40.718 40.800 0.207 0.000 0.936 243 D HN 0.007 nan 8.370 nan 0.000 0.446 244 S N -0.671 115.080 115.700 0.085 0.000 2.345 244 S HA -0.082 4.409 4.470 0.035 0.000 0.220 244 S C 2.082 176.716 174.600 0.056 0.000 1.031 244 S CA 0.565 58.810 58.200 0.075 0.000 0.996 244 S CB -0.217 63.044 63.200 0.102 0.000 0.882 244 S HN 0.222 nan 8.310 nan 0.000 0.445 245 I N 1.335 121.938 120.570 0.054 0.000 2.179 245 I HA -0.228 3.963 4.170 0.035 0.000 0.242 245 I C 2.340 178.473 176.117 0.027 0.000 1.088 245 I CA 1.300 62.625 61.300 0.042 0.000 1.357 245 I CB -0.243 37.781 38.000 0.041 0.000 1.051 245 I HN 0.196 nan 8.210 nan 0.000 0.409 246 K N 0.161 120.573 120.400 0.020 0.000 2.147 246 K HA -0.183 4.157 4.320 0.035 0.000 0.205 246 K C 2.038 178.625 176.600 -0.022 0.000 1.049 246 K CA 1.097 57.380 56.287 -0.005 0.000 0.936 246 K CB -0.224 32.262 32.500 -0.023 0.000 0.722 246 K HN 0.162 nan 8.250 nan 0.000 0.446 247 L N 1.572 122.788 121.223 -0.012 0.000 2.056 247 L HA -0.179 4.182 4.340 0.035 0.000 0.207 247 L C 1.776 178.644 176.870 -0.003 0.000 1.078 247 L CA 1.978 56.809 54.840 -0.015 0.000 0.749 247 L CB -0.465 41.593 42.059 -0.002 0.000 0.901 247 L HN 0.104 nan 8.230 nan 0.000 0.433 248 D N -0.617 119.789 120.400 0.010 0.000 2.117 248 D HA -0.150 4.511 4.640 0.035 0.000 0.198 248 D C 2.103 178.411 176.300 0.013 0.000 0.982 248 D CA 1.404 55.413 54.000 0.015 0.000 0.828 248 D CB -0.015 40.801 40.800 0.026 0.000 0.967 248 D HN 0.435 nan 8.370 nan 0.000 0.464 249 A N 0.251 123.077 122.820 0.011 0.000 1.858 249 A HA -0.157 4.184 4.320 0.035 0.000 0.216 249 A C 2.152 179.740 177.584 0.006 0.000 1.190 249 A CA 2.015 54.058 52.037 0.010 0.000 0.617 249 A CB -0.747 18.259 19.000 0.010 0.000 0.827 249 A HN 0.184 nan 8.150 nan 0.000 0.443 250 K N 0.108 120.506 120.400 -0.004 0.000 2.059 250 K HA -0.141 4.199 4.320 0.035 0.000 0.212 250 K C 2.028 178.630 176.600 0.004 0.000 1.050 250 K CA 1.924 58.207 56.287 -0.006 0.000 0.927 250 K CB -0.615 31.868 32.500 -0.028 0.000 0.714 250 K HN 0.382 nan 8.250 nan 0.000 0.447 251 A N 0.610 123.432 122.820 0.004 0.000 1.858 251 A HA -0.189 4.151 4.320 0.035 0.000 0.216 251 A C 2.047 179.641 177.584 0.016 0.000 1.190 251 A CA 1.962 54.005 52.037 0.010 0.000 0.617 251 A CB -0.507 18.498 19.000 0.009 0.000 0.827 251 A HN 0.342 nan 8.150 nan 0.000 0.443 252 K N -0.493 119.917 120.400 0.017 0.000 2.147 252 K HA -0.049 4.292 4.320 0.035 0.000 0.205 252 K C 2.257 178.868 176.600 0.019 0.000 1.049 252 K CA 0.955 57.254 56.287 0.020 0.000 0.936 252 K CB -0.291 32.222 32.500 0.021 0.000 0.722 252 K HN 0.456 nan 8.250 nan 0.000 0.446 253 A N 1.668 124.498 122.820 0.016 0.000 1.933 253 A HA -0.177 4.164 4.320 0.035 0.000 0.218 253 A C 1.260 178.855 177.584 0.018 0.000 1.175 253 A CA 1.835 53.882 52.037 0.017 0.000 0.628 253 A CB -0.230 18.779 19.000 0.016 0.000 0.814 253 A HN 0.175 nan 8.150 nan 0.000 0.444 254 D N -1.705 118.706 120.400 0.018 0.000 2.328 254 D HA 0.320 4.981 4.640 0.035 0.000 0.226 254 D C 1.310 177.622 176.300 0.021 0.000 1.066 254 D CA 1.077 55.090 54.000 0.020 0.000 0.861 254 D CB 0.220 41.033 40.800 0.022 0.000 0.912 254 D HN 0.592 nan 8.370 nan 0.000 0.521 255 G N -0.251 108.562 108.800 0.021 0.000 2.194 255 G HA2 -0.276 3.705 3.960 0.035 0.000 0.236 255 G HA3 -0.276 3.705 3.960 0.035 0.000 0.236 255 G C 0.421 175.336 174.900 0.025 0.000 0.987 255 G CA 0.097 45.210 45.100 0.022 0.000 0.635 255 G HN 0.272 nan 8.290 nan 0.000 0.520 256 V N 0.879 120.808 119.914 0.024 0.000 2.637 256 V HA 0.349 4.490 4.120 0.035 0.000 0.296 256 V C 1.092 177.207 176.094 0.035 0.000 1.046 256 V CA 0.158 62.474 62.300 0.028 0.000 1.066 256 V CB 1.431 33.268 31.823 0.023 0.000 0.968 256 V HN 0.297 nan 8.190 nan 0.000 0.483 257 K N 3.286 123.713 120.400 0.045 0.000 2.167 257 K HA 0.168 4.509 4.320 0.035 0.000 0.275 257 K C 0.153 176.796 176.600 0.072 0.000 1.103 257 K CA 0.431 56.754 56.287 0.060 0.000 0.963 257 K CB 0.045 32.588 32.500 0.070 0.000 1.243 257 K HN 0.744 nan 8.250 nan 0.000 0.407 258 S N 2.210 117.941 115.700 0.052 0.000 2.508 258 S HA 0.425 4.916 4.470 0.035 0.000 0.284 258 S C -0.700 173.922 174.600 0.036 0.000 1.192 258 S CA -0.576 57.646 58.200 0.036 0.000 1.070 258 S CB 0.852 64.065 63.200 0.021 0.000 1.004 258 S HN 0.484 nan 8.310 nan 0.000 0.493 259 T N 5.463 120.019 114.554 0.002 0.000 2.864 259 T HA 0.346 4.717 4.350 0.035 0.000 0.310 259 T C -0.618 174.078 174.700 -0.007 0.000 1.040 259 T CA -0.394 61.706 62.100 -0.001 0.000 0.977 259 T CB 0.459 69.318 68.868 -0.014 0.000 0.976 259 T HN 0.580 nan 8.240 nan 0.000 0.459 260 L N 3.645 124.892 121.223 0.039 0.000 2.276 260 L HA 0.457 4.817 4.340 0.035 0.000 0.286 260 L C -0.122 176.822 176.870 0.123 0.000 1.061 260 L CA -0.397 54.492 54.840 0.080 0.000 0.807 260 L CB 0.763 42.863 42.059 0.068 0.000 1.177 260 L HN 0.620 nan 8.230 nan 0.000 0.429 261 E N 6.269 126.608 120.200 0.232 0.000 2.186 261 E HA 0.367 4.738 4.350 0.035 0.000 0.255 261 E C -0.920 175.890 176.600 0.350 0.000 0.881 261 E CA -0.403 56.156 56.400 0.265 0.000 0.752 261 E CB 1.963 31.922 29.700 0.431 0.000 1.176 261 E HN 0.510 nan 8.360 nan 0.000 0.421 262 I N 2.609 123.290 120.570 0.186 0.000 2.342 262 I HA 0.217 4.408 4.170 0.035 0.000 0.291 262 I C -0.545 175.650 176.117 0.130 0.000 1.010 262 I CA -0.549 60.864 61.300 0.188 0.000 1.308 262 I CB 0.458 38.506 38.000 0.080 0.000 1.400 262 I HN 0.374 nan 8.210 nan 0.000 0.488 263 W N 5.158 126.344 121.300 -0.191 0.000 2.314 263 W HA 0.305 4.980 4.660 0.025 0.000 0.310 263 W C 0.160 176.469 176.519 -0.350 0.000 1.075 263 W CA -0.579 56.566 57.345 -0.333 0.000 1.253 263 W CB 0.366 29.454 29.460 -0.620 0.000 1.238 263 W HN 0.384 nan 8.180 nan 0.000 0.440 264 D N 3.406 123.748 120.400 -0.096 0.000 2.478 264 D HA -0.100 4.561 4.640 0.035 0.000 0.234 264 D C 0.886 177.107 176.300 -0.132 0.000 1.154 264 D CA 1.223 55.160 54.000 -0.106 0.000 0.874 264 D CB 0.533 41.270 40.800 -0.105 0.000 1.198 264 D HN 0.536 nan 8.370 nan 0.000 0.455 265 D N -1.036 119.296 120.400 -0.113 0.000 2.921 265 D HA -0.197 4.463 4.640 0.035 0.000 0.202 265 D C 0.391 176.599 176.300 -0.154 0.000 1.082 265 D CA 0.917 54.849 54.000 -0.113 0.000 1.014 265 D CB -0.392 40.350 40.800 -0.097 0.000 1.120 265 D HN 0.329 nan 8.370 nan 0.000 0.416 266 M N 0.485 119.930 119.600 -0.257 0.000 2.283 266 M HA 0.482 4.983 4.480 0.035 0.000 0.314 266 M C 0.983 177.193 176.300 -0.150 0.000 1.153 266 M CA -0.461 54.604 55.300 -0.392 0.000 1.084 266 M CB 1.085 33.009 32.600 -1.127 0.000 1.468 266 M HN 0.102 nan 8.290 nan 0.000 0.474 267 I N -1.919 118.678 120.570 0.045 0.000 3.133 267 I HA 0.453 4.643 4.170 0.035 0.000 0.311 267 I C 0.002 176.400 176.117 0.470 0.000 1.072 267 I CA -1.169 60.262 61.300 0.217 0.000 1.015 267 I CB 1.060 39.166 38.000 0.176 0.000 1.233 267 I HN 0.515 nan 8.210 nan 0.000 0.473 268 H N 2.512 121.737 119.070 0.260 0.000 3.214 268 H HA 0.073 4.649 4.556 0.033 0.000 0.291 268 H C 0.235 175.737 175.328 0.290 0.000 0.926 268 H CA 0.984 57.173 56.048 0.235 0.000 1.409 268 H CB -0.010 29.820 29.762 0.113 0.000 1.406 268 H HN 0.568 nan 8.280 nan 0.000 0.561 269 V N 5.283 125.157 119.914 -0.067 0.000 5.726 269 V HA -0.319 3.822 4.120 0.035 0.000 0.260 269 V C 1.375 177.524 176.094 0.091 0.000 0.657 269 V CA 1.514 63.705 62.300 -0.181 0.000 0.584 269 V CB -2.294 29.309 31.823 -0.367 0.000 0.241 269 V HN 1.013 nan 8.190 nan 0.000 0.652 270 W N 0.206 121.658 121.300 0.254 0.000 2.436 270 W HA -0.020 4.653 4.660 0.022 0.000 0.284 270 W C 1.688 178.321 176.519 0.191 0.000 1.225 270 W CA 1.128 58.628 57.345 0.258 0.000 1.271 270 W CB -0.827 28.683 29.460 0.084 0.000 1.114 270 W HN 0.512 nan 8.180 nan 0.000 0.559 271 H N 1.871 120.536 119.070 -0.676 0.000 2.337 271 H HA -0.280 4.294 4.556 0.030 0.000 0.288 271 H C 2.311 177.591 175.328 -0.080 0.000 1.117 271 H CA 2.942 58.743 56.048 -0.412 0.000 1.205 271 H CB -1.402 28.055 29.762 -0.507 0.000 1.353 271 H HN 0.362 nan 8.280 nan 0.000 0.480 272 A N -0.059 122.730 122.820 -0.051 0.000 2.121 272 A HA -0.040 4.301 4.320 0.035 0.000 0.218 272 A C 1.179 178.655 177.584 -0.180 0.000 1.154 272 A CA 0.883 52.801 52.037 -0.199 0.000 0.679 272 A CB -0.560 18.114 19.000 -0.543 0.000 0.795 272 A HN 0.391 nan 8.150 nan 0.000 0.458 273 F N -0.255 119.790 119.950 0.159 0.000 2.730 273 F HA 0.150 4.697 4.527 0.033 0.000 0.295 273 F C 1.659 177.423 175.800 -0.060 0.000 1.143 273 F CA 0.076 58.151 58.000 0.124 0.000 1.367 273 F CB -0.381 38.711 39.000 0.152 0.000 0.970 273 F HN 0.541 nan 8.300 nan 0.000 0.514 274 H N -0.659 118.473 119.070 0.104 0.000 2.431 274 H HA -0.122 4.454 4.556 0.034 0.000 0.297 274 H C -1.246 174.060 175.328 -0.036 0.000 1.115 274 H CA 1.235 57.298 56.048 0.025 0.000 1.277 274 H CB -2.088 27.662 29.762 -0.019 0.000 1.372 274 H HN 0.122 nan 8.280 nan 0.000 0.516 275 P HA -0.142 nan 4.420 nan 0.000 0.220 275 P C 1.426 178.619 177.300 -0.179 0.000 1.148 275 P CA 2.000 64.881 63.100 -0.364 0.000 0.803 275 P CB 0.008 31.291 31.700 -0.695 0.000 0.782 276 M N -4.250 115.273 119.600 -0.129 0.000 2.289 276 M HA 0.344 4.845 4.480 0.035 0.000 0.335 276 M C -0.319 175.983 176.300 0.004 0.000 0.961 276 M CA 0.072 55.337 55.300 -0.058 0.000 1.018 276 M CB 0.682 33.248 32.600 -0.057 0.000 1.678 276 M HN -0.196 nan 8.290 nan 0.000 0.589 277 L N 2.684 123.936 121.223 0.049 0.000 2.415 277 L HA 0.549 4.909 4.340 0.035 0.000 0.268 277 L C -2.286 174.648 176.870 0.107 0.000 0.984 277 L CA -1.218 53.674 54.840 0.086 0.000 0.853 277 L CB 2.143 44.291 42.059 0.148 0.000 1.215 277 L HN -0.209 nan 8.230 nan 0.000 0.419 278 P HA -0.118 nan 4.420 nan 0.000 0.216 278 P C 0.701 178.081 177.300 0.134 0.000 1.150 278 P CA 1.138 64.294 63.100 0.094 0.000 0.837 278 P CB 0.446 32.189 31.700 0.071 0.000 0.786 279 E N -0.589 119.704 120.200 0.156 0.000 2.153 279 E HA -0.111 4.259 4.350 0.035 0.000 0.194 279 E C 2.228 178.962 176.600 0.222 0.000 0.988 279 E CA 1.452 57.983 56.400 0.219 0.000 0.811 279 E CB -1.352 28.430 29.700 0.138 0.000 0.746 279 E HN 0.220 nan 8.360 nan 0.000 0.466 280 G N 1.338 110.285 108.800 0.244 0.000 2.545 280 G HA2 -0.346 3.635 3.960 0.035 0.000 0.217 280 G HA3 -0.346 3.635 3.960 0.035 0.000 0.217 280 G C 1.361 176.279 174.900 0.031 0.000 1.218 280 G CA 1.146 46.336 45.100 0.150 0.000 0.787 280 G HN 0.209 nan 8.290 nan 0.000 0.571 281 K N 0.013 120.475 120.400 0.102 0.000 2.057 281 K HA -0.073 4.268 4.320 0.035 0.000 0.207 281 K C 2.731 179.360 176.600 0.049 0.000 1.049 281 K CA 1.261 57.585 56.287 0.062 0.000 0.931 281 K CB -0.228 32.321 32.500 0.081 0.000 0.714 281 K HN 0.329 nan 8.250 nan 0.000 0.440 282 Q N 0.245 120.106 119.800 0.101 0.000 2.096 282 Q HA -0.212 4.149 4.340 0.035 0.000 0.208 282 Q C 2.132 178.233 176.000 0.168 0.000 0.993 282 Q CA 2.059 57.971 55.803 0.182 0.000 0.862 282 Q CB -0.211 28.721 28.738 0.323 0.000 0.915 282 Q HN 0.411 nan 8.270 nan 0.000 0.416 283 A N -0.022 122.744 122.820 -0.090 0.000 2.014 283 A HA -0.086 4.255 4.320 0.035 0.000 0.218 283 A C 1.926 179.522 177.584 0.020 0.000 1.163 283 A CA 0.718 52.598 52.037 -0.262 0.000 0.652 283 A CB -0.385 17.936 19.000 -1.133 0.000 0.808 283 A HN 0.329 nan 8.150 nan 0.000 0.449 284 I N -0.633 119.909 120.570 -0.046 0.000 2.202 284 I HA -0.188 4.003 4.170 0.035 0.000 0.242 284 I C 2.316 178.471 176.117 0.062 0.000 1.091 284 I CA 0.989 62.307 61.300 0.030 0.000 1.368 284 I CB -0.295 37.670 38.000 -0.058 0.000 1.058 284 I HN 0.135 nan 8.210 nan 0.000 0.410 285 V N 1.093 121.052 119.914 0.074 0.000 2.392 285 V HA -0.296 3.845 4.120 0.035 0.000 0.249 285 V C 2.643 178.824 176.094 0.145 0.000 1.059 285 V CA 2.032 64.391 62.300 0.098 0.000 1.051 285 V CB -0.720 31.165 31.823 0.102 0.000 0.658 285 V HN 0.405 nan 8.190 nan 0.000 0.455 286 R N 0.407 121.035 120.500 0.213 0.000 2.075 286 R HA -0.089 4.271 4.340 0.035 0.000 0.232 286 R C 2.027 178.448 176.300 0.202 0.000 1.126 286 R CA 1.849 58.113 56.100 0.272 0.000 0.963 286 R CB -1.093 29.482 30.300 0.459 0.000 0.858 286 R HN 0.309 nan 8.270 nan 0.000 0.435 287 V N 0.416 120.403 119.914 0.122 0.000 2.278 287 V HA -0.233 3.907 4.120 0.035 0.000 0.251 287 V C 2.280 178.429 176.094 0.091 0.000 1.062 287 V CA 2.263 64.569 62.300 0.009 0.000 1.038 287 V CB -1.240 30.557 31.823 -0.043 0.000 0.646 287 V HN 0.663 nan 8.190 nan 0.000 0.447 288 G N -1.249 107.609 108.800 0.096 0.000 2.408 288 G HA2 -0.195 3.785 3.960 0.035 0.000 0.217 288 G HA3 -0.195 3.785 3.960 0.035 0.000 0.217 288 G C 1.482 176.449 174.900 0.111 0.000 1.150 288 G CA 0.725 45.884 45.100 0.099 0.000 0.776 288 G HN 0.564 nan 8.290 nan 0.000 0.542 289 E N -0.553 119.727 120.200 0.133 0.000 2.077 289 E HA -0.092 4.278 4.350 0.035 0.000 0.193 289 E C 2.012 178.683 176.600 0.119 0.000 0.989 289 E CA 0.696 57.174 56.400 0.129 0.000 0.800 289 E CB -0.209 29.579 29.700 0.147 0.000 0.746 289 E HN 0.473 nan 8.360 nan 0.000 0.452 290 F N 0.930 120.878 119.950 -0.002 0.000 2.186 290 F HA -0.138 4.411 4.527 0.037 0.000 0.299 290 F C 2.088 177.797 175.800 -0.150 0.000 1.090 290 F CA 1.233 59.203 58.000 -0.049 0.000 1.307 290 F CB 0.030 39.001 39.000 -0.048 0.000 1.019 290 F HN -0.059 nan 8.300 nan 0.000 0.489 291 M N -0.377 119.154 119.600 -0.115 0.000 2.175 291 M HA -0.167 4.334 4.480 0.035 0.000 0.264 291 M C 2.271 178.254 176.300 -0.528 0.000 1.063 291 M CA 1.572 56.562 55.300 -0.517 0.000 1.119 291 M CB -0.442 31.869 32.600 -0.482 0.000 1.377 291 M HN 0.067 nan 8.290 nan 0.000 0.415 292 R N 0.300 120.746 120.500 -0.090 0.000 2.062 292 R HA -0.092 4.269 4.340 0.035 0.000 0.229 292 R C 2.021 178.337 176.300 0.027 0.000 1.128 292 R CA 1.278 57.460 56.100 0.135 0.000 0.960 292 R CB -0.282 30.120 30.300 0.171 0.000 0.855 292 R HN 0.454 nan 8.270 nan 0.000 0.432 293 E N 0.367 120.518 120.200 -0.083 0.000 2.114 293 E HA -0.247 4.123 4.350 0.035 0.000 0.199 293 E C 2.111 178.585 176.600 -0.210 0.000 1.008 293 E CA 1.211 57.533 56.400 -0.129 0.000 0.810 293 E CB 0.032 29.638 29.700 -0.156 0.000 0.739 293 E HN 0.213 nan 8.360 nan 0.000 0.456 294 Q N -0.776 118.768 119.800 -0.427 0.000 2.230 294 Q HA -0.114 4.247 4.340 0.035 0.000 0.202 294 Q C 1.802 177.716 176.000 -0.143 0.000 0.963 294 Q CA 0.852 56.404 55.803 -0.417 0.000 0.866 294 Q CB -0.106 28.221 28.738 -0.685 0.000 0.931 294 Q HN 0.473 nan 8.270 nan 0.000 0.452 295 W N 0.177 121.434 121.300 -0.072 0.000 2.476 295 W HA 0.164 4.853 4.660 0.047 0.000 0.281 295 W C 2.038 178.565 176.519 0.013 0.000 1.230 295 W CA 0.748 58.096 57.345 0.005 0.000 1.287 295 W CB -0.606 28.875 29.460 0.035 0.000 1.108 295 W HN 0.116 nan 8.180 nan 0.000 0.567 296 A N 0.316 123.252 122.820 0.194 0.000 2.067 296 A HA 0.287 4.627 4.320 0.035 0.000 0.217 296 A C 1.543 179.173 177.584 0.078 0.000 1.156 296 A CA 1.040 53.147 52.037 0.118 0.000 0.683 296 A CB -0.807 18.243 19.000 0.083 0.000 0.808 296 A HN -0.017 nan 8.150 nan 0.000 0.455 297 A N 0.000 122.852 122.820 0.053 0.000 2.254 297 A HA 0.000 4.341 4.320 0.035 0.000 0.244 297 A CA 0.000 52.057 52.037 0.034 0.000 0.836 297 A CB 0.000 19.001 19.000 0.001 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486