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 3ea5_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGEF EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAM 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.581 176.600 -0.031 0.000 1.382 6 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 6 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 7 P HA -0.001 nan 4.420 nan 0.000 0.262 7 P C -1.262 176.006 177.300 -0.052 0.000 1.182 7 P CA 0.593 63.668 63.100 -0.042 0.000 0.761 7 P CB 0.306 31.986 31.700 -0.033 0.000 0.795 8 Q N 0.034 119.788 119.800 -0.076 0.000 2.687 8 Q HA 0.436 4.776 4.340 0.000 0.000 0.295 8 Q C -1.648 174.263 176.000 -0.148 0.000 0.920 8 Q CA -1.135 54.613 55.803 -0.091 0.000 0.766 8 Q CB 0.714 29.403 28.738 -0.082 0.000 1.467 8 Q HN 0.010 nan 8.270 nan 0.000 0.415 9 V N 2.625 122.443 119.914 -0.160 0.000 2.387 9 V HA 0.187 4.307 4.120 0.000 0.000 0.260 9 V C -0.301 175.558 176.094 -0.391 0.000 1.054 9 V CA 0.341 62.484 62.300 -0.262 0.000 0.967 9 V CB -0.096 31.639 31.823 -0.146 0.000 1.036 9 V HN 0.707 nan 8.190 nan 0.000 0.481 10 Q N 4.395 123.826 119.800 -0.615 0.000 2.416 10 Q HA 0.763 5.104 4.340 0.000 0.000 0.281 10 Q C -1.869 173.630 176.000 -0.836 0.000 1.067 10 Q CA -0.871 54.596 55.803 -0.560 0.000 0.809 10 Q CB 2.574 31.168 28.738 -0.240 0.000 1.418 10 Q HN 0.390 nan 8.270 nan 0.000 0.411 11 F N 0.221 120.125 119.950 -0.077 0.000 2.569 11 F HA 0.435 4.962 4.527 0.000 0.000 0.312 11 F C -0.336 175.564 175.800 0.167 0.000 1.109 11 F CA -0.923 57.093 58.000 0.027 0.000 0.919 11 F CB 2.517 41.517 39.000 -0.000 0.000 1.211 11 F HN 0.504 nan 8.300 nan 0.000 0.446 12 K N 4.101 124.712 120.400 0.352 0.000 2.312 12 K HA 0.544 4.864 4.320 0.000 0.000 0.287 12 K C -1.468 175.336 176.600 0.340 0.000 1.062 12 K CA -0.355 56.128 56.287 0.328 0.000 0.934 12 K CB 0.727 33.327 32.500 0.166 0.000 1.027 12 K HN 0.798 nan 8.250 nan 0.000 0.478 13 L N 6.194 127.668 121.223 0.417 0.000 2.325 13 L HA 0.414 4.754 4.340 0.000 0.000 0.281 13 L C -0.941 176.102 176.870 0.288 0.000 1.004 13 L CA -0.951 54.096 54.840 0.345 0.000 0.823 13 L CB 1.572 43.879 42.059 0.413 0.000 1.236 13 L HN 0.522 nan 8.230 nan 0.000 0.415 14 V N 3.256 123.267 119.914 0.162 0.000 2.394 14 V HA 0.532 4.652 4.120 0.000 0.000 0.282 14 V C -0.632 175.513 176.094 0.085 0.000 1.031 14 V CA -0.732 61.662 62.300 0.156 0.000 0.881 14 V CB 1.491 33.370 31.823 0.095 0.000 0.982 14 V HN 0.668 nan 8.190 nan 0.000 0.451 15 L N 7.412 128.708 121.223 0.121 0.000 2.298 15 L HA 0.836 5.176 4.340 0.000 0.000 0.284 15 L C -0.156 176.703 176.870 -0.018 0.000 1.013 15 L CA -0.150 54.717 54.840 0.045 0.000 0.824 15 L CB 1.258 43.382 42.059 0.109 0.000 1.221 15 L HN 0.912 nan 8.230 nan 0.000 0.418 16 V N 2.143 121.961 119.914 -0.160 0.000 3.102 16 V HA 1.142 5.262 4.120 0.000 0.000 0.312 16 V C -0.143 175.539 176.094 -0.687 0.000 1.135 16 V CA -0.001 62.061 62.300 -0.396 0.000 1.022 16 V CB 1.359 32.971 31.823 -0.351 0.000 1.056 16 V HN 1.215 nan 8.190 nan 0.000 0.436 17 G N 0.608 108.641 108.800 -1.279 0.000 2.350 17 G HA2 0.339 4.299 3.960 0.000 0.000 0.304 17 G HA3 0.339 4.299 3.960 0.000 0.000 0.304 17 G C -1.715 172.879 174.900 -0.509 0.000 1.421 17 G CA -0.625 43.838 45.100 -1.061 0.000 0.934 17 G HN 0.939 nan 8.290 nan 0.000 0.632 18 D N -0.120 120.318 120.400 0.064 0.000 2.390 18 D HA 0.442 5.082 4.640 0.000 0.000 0.236 18 D C 1.394 177.788 176.300 0.157 0.000 1.189 18 D CA 1.264 55.450 54.000 0.310 0.000 0.887 18 D CB 0.508 41.497 40.800 0.315 0.000 1.198 18 D HN 0.790 nan 8.370 nan 0.000 0.444 19 G N -0.674 108.252 108.800 0.210 0.000 2.391 19 G HA2 0.350 4.310 3.960 0.000 0.000 0.234 19 G HA3 0.350 4.310 3.960 0.000 0.000 0.234 19 G C 1.112 176.011 174.900 -0.001 0.000 1.284 19 G CA 0.046 45.250 45.100 0.173 0.000 0.873 19 G HN 0.800 nan 8.290 nan 0.000 0.549 20 G N 0.850 109.547 108.800 -0.173 0.000 2.199 20 G HA2 -0.300 3.661 3.960 0.000 0.000 0.254 20 G HA3 -0.300 3.661 3.960 0.000 0.000 0.254 20 G C 1.431 176.223 174.900 -0.179 0.000 0.982 20 G CA 1.260 46.102 45.100 -0.428 0.000 0.632 20 G HN 1.772 nan 8.290 nan 0.000 0.529 21 T N -1.879 112.635 114.554 -0.068 0.000 3.055 21 T HA 0.396 4.746 4.350 0.000 0.000 0.265 21 T C 2.254 176.925 174.700 -0.049 0.000 1.111 21 T CA 1.769 63.847 62.100 -0.038 0.000 1.118 21 T CB 0.161 69.023 68.868 -0.009 0.000 0.909 21 T HN 2.256 nan 8.240 nan 0.000 0.501 22 G N 1.060 109.847 108.800 -0.022 0.000 2.145 22 G HA2 -0.176 3.784 3.960 0.000 0.000 0.145 22 G HA3 -0.176 3.784 3.960 0.000 0.000 0.145 22 G C 0.626 175.573 174.900 0.079 0.000 1.017 22 G CA 0.144 45.260 45.100 0.026 0.000 0.682 22 G HN 0.481 nan 8.290 nan 0.000 0.504 23 K N -0.267 120.173 120.400 0.067 0.000 1.985 23 K HA -0.051 4.269 4.320 0.000 0.000 0.210 23 K C 2.552 179.259 176.600 0.178 0.000 1.047 23 K CA 1.899 58.251 56.287 0.108 0.000 0.932 23 K CB -0.325 32.208 32.500 0.056 0.000 0.716 23 K HN 0.265 nan 8.250 nan 0.000 0.439 24 T N 0.862 115.499 114.554 0.137 0.000 2.788 24 T HA -0.119 4.232 4.350 0.000 0.000 0.268 24 T C 1.903 176.666 174.700 0.106 0.000 1.044 24 T CA 1.740 63.911 62.100 0.118 0.000 1.139 24 T CB -0.323 68.602 68.868 0.095 0.000 0.867 24 T HN 0.290 nan 8.240 nan 0.000 0.454 25 T N 1.649 116.270 114.554 0.112 0.000 2.821 25 T HA -0.015 4.336 4.350 0.000 0.000 0.267 25 T C 1.516 176.350 174.700 0.223 0.000 1.046 25 T CA 0.734 62.885 62.100 0.085 0.000 1.139 25 T CB -0.423 68.469 68.868 0.041 0.000 0.871 25 T HN 0.329 nan 8.240 nan 0.000 0.454 26 F N 1.937 121.962 119.950 0.125 0.000 2.134 26 F HA -0.084 4.443 4.527 0.001 0.000 0.299 26 F C 2.216 178.182 175.800 0.277 0.000 1.097 26 F CA 0.600 58.728 58.000 0.214 0.000 1.264 26 F CB -0.715 38.374 39.000 0.149 0.000 1.001 26 F HN -0.085 nan 8.300 nan 0.000 0.479 27 V N 1.081 121.099 119.914 0.174 0.000 2.307 27 V HA -0.290 3.830 4.120 0.000 0.000 0.245 27 V C 2.486 178.564 176.094 -0.027 0.000 1.045 27 V CA 2.073 64.391 62.300 0.029 0.000 1.024 27 V CB -0.689 31.188 31.823 0.090 0.000 0.651 27 V HN 0.237 nan 8.190 nan 0.000 0.449 28 K N -0.184 120.201 120.400 -0.025 0.000 2.063 28 K HA -0.168 4.152 4.320 0.000 0.000 0.208 28 K C 2.334 178.921 176.600 -0.022 0.000 1.048 28 K CA 1.129 57.370 56.287 -0.078 0.000 0.928 28 K CB -0.389 32.066 32.500 -0.075 0.000 0.713 28 K HN 0.293 nan 8.250 nan 0.000 0.442 29 R N 0.603 121.138 120.500 0.057 0.000 2.091 29 R HA -0.137 4.204 4.340 0.000 0.000 0.238 29 R C 2.156 178.490 176.300 0.055 0.000 1.136 29 R CA 1.563 57.720 56.100 0.095 0.000 0.959 29 R CB -0.498 29.940 30.300 0.231 0.000 0.856 29 R HN 0.420 nan 8.270 nan 0.000 0.437 30 H N -0.325 118.737 119.070 -0.013 0.000 2.423 30 H HA -0.106 4.451 4.556 0.000 0.000 0.297 30 H C 1.709 176.935 175.328 -0.169 0.000 1.075 30 H CA 1.346 57.310 56.048 -0.139 0.000 1.342 30 H CB 0.065 29.536 29.762 -0.486 0.000 1.395 30 H HN 0.041 nan 8.280 nan 0.000 0.530 31 L N -0.097 121.085 121.223 -0.068 0.000 2.049 31 L HA -0.051 4.289 4.340 0.000 0.000 0.203 31 L C 2.144 178.952 176.870 -0.102 0.000 1.074 31 L CA 2.133 56.896 54.840 -0.128 0.000 0.749 31 L CB -0.393 41.552 42.059 -0.191 0.000 0.907 31 L HN 0.424 nan 8.230 nan 0.000 0.439 32 T N -5.582 108.925 114.554 -0.079 0.000 2.975 32 T HA 0.384 4.734 4.350 0.000 0.000 0.257 32 T C 1.370 176.046 174.700 -0.040 0.000 1.003 32 T CA 0.394 62.456 62.100 -0.062 0.000 0.932 32 T CB 0.518 69.346 68.868 -0.066 0.000 1.087 32 T HN 0.533 nan 8.240 nan 0.000 0.512 33 G N 1.481 110.267 108.800 -0.024 0.000 2.176 33 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 33 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 33 G C -0.229 174.673 174.900 0.004 0.000 0.979 33 G CA 0.080 45.166 45.100 -0.023 0.000 0.641 33 G HN 0.667 nan 8.290 nan 0.000 0.530 34 E N -0.222 119.985 120.200 0.013 0.000 2.313 34 E HA 0.485 4.835 4.350 0.000 0.000 0.276 34 E C -0.683 175.976 176.600 0.099 0.000 1.031 34 E CA -0.801 55.623 56.400 0.040 0.000 0.857 34 E CB 1.063 30.763 29.700 0.001 0.000 1.040 34 E HN 0.208 nan 8.360 nan 0.000 0.408 35 F N 3.005 122.953 119.950 -0.004 0.000 2.404 35 F HA 0.152 4.679 4.527 -0.000 0.000 0.358 35 F C 0.114 175.928 175.800 0.022 0.000 1.120 35 F CA -0.869 57.142 58.000 0.018 0.000 1.144 35 F CB 0.769 39.778 39.000 0.014 0.000 1.133 35 F HN 0.288 nan 8.300 nan 0.000 0.495 36 E N 5.371 125.211 120.200 -0.600 0.000 2.194 36 E HA 0.191 4.541 4.350 0.000 0.000 0.284 36 E C 0.143 176.313 176.600 -0.716 0.000 1.035 36 E CA 0.086 56.206 56.400 -0.466 0.000 0.836 36 E CB 1.080 30.622 29.700 -0.263 0.000 1.070 36 E HN 0.741 nan 8.360 nan 0.000 0.401 37 K N 3.013 123.207 120.400 -0.344 0.000 2.166 37 K HA 0.106 4.427 4.320 0.000 0.000 0.201 37 K C 0.262 176.827 176.600 -0.059 0.000 1.052 37 K CA 0.431 56.626 56.287 -0.154 0.000 0.969 37 K CB 0.202 32.729 32.500 0.045 0.000 0.761 37 K HN 0.308 nan 8.250 nan 0.000 0.459 38 K N 1.056 121.433 120.400 -0.038 0.000 2.154 38 K HA 0.050 4.370 4.320 0.000 0.000 0.264 38 K C -0.577 176.074 176.600 0.085 0.000 1.008 38 K CA -0.428 55.876 56.287 0.027 0.000 0.937 38 K CB 0.524 33.028 32.500 0.007 0.000 1.002 38 K HN -0.085 nan 8.250 nan 0.000 0.469 39 Y N 1.865 122.155 120.300 -0.018 0.000 2.425 39 Y HA 0.194 4.745 4.550 0.001 0.000 0.347 39 Y C -0.805 175.095 175.900 -0.000 0.000 0.976 39 Y CA -0.957 57.141 58.100 -0.003 0.000 1.190 39 Y CB 0.440 38.915 38.460 0.024 0.000 1.136 39 Y HN 0.125 nan 8.280 nan 0.000 0.517 40 V N 7.031 126.814 119.914 -0.218 0.000 2.325 40 V HA 0.528 4.649 4.120 0.000 0.000 0.280 40 V C 0.194 176.042 176.094 -0.410 0.000 1.016 40 V CA -1.035 61.058 62.300 -0.344 0.000 0.818 40 V CB 0.595 32.322 31.823 -0.160 0.000 1.019 40 V HN 0.994 nan 8.190 nan 0.000 0.434 41 A N 3.820 126.237 122.820 -0.670 0.000 2.540 41 A HA 0.401 4.721 4.320 0.000 0.000 0.239 41 A C 0.792 178.254 177.584 -0.203 0.000 1.061 41 A CA 0.307 52.135 52.037 -0.349 0.000 0.758 41 A CB -0.097 18.783 19.000 -0.200 0.000 0.991 41 A HN 0.729 nan 8.150 nan 0.000 0.502 42 T N 2.991 117.525 114.554 -0.033 0.000 2.901 42 T HA 0.315 4.665 4.350 0.000 0.000 0.301 42 T C -0.069 174.589 174.700 -0.071 0.000 1.012 42 T CA 0.152 62.231 62.100 -0.035 0.000 1.135 42 T CB 0.154 69.052 68.868 0.050 0.000 0.936 42 T HN 0.338 nan 8.240 nan 0.000 0.539 43 L N 4.360 125.514 121.223 -0.115 0.000 2.287 43 L HA 0.465 4.805 4.340 0.000 0.000 0.280 43 L C 1.270 178.167 176.870 0.045 0.000 1.055 43 L CA 0.855 55.636 54.840 -0.098 0.000 0.863 43 L CB -0.271 41.687 42.059 -0.168 0.000 1.245 43 L HN 1.030 nan 8.230 nan 0.000 0.432 44 G N 3.157 112.057 108.800 0.167 0.000 4.026 44 G HA2 -0.224 3.736 3.960 0.000 0.000 0.309 44 G HA3 -0.224 3.736 3.960 0.000 0.000 0.309 44 G C -0.087 174.880 174.900 0.110 0.000 1.411 44 G CA 0.205 45.464 45.100 0.266 0.000 1.037 44 G HN 0.706 nan 8.290 nan 0.000 0.687 45 V N 0.931 120.788 119.914 -0.095 0.000 3.120 45 V HA 0.728 4.848 4.120 0.000 0.000 0.303 45 V C -1.491 174.475 176.094 -0.213 0.000 1.238 45 V CA -0.263 61.874 62.300 -0.272 0.000 1.008 45 V CB 2.008 33.385 31.823 -0.743 0.000 1.064 45 V HN 0.802 nan 8.190 nan 0.000 0.434 46 E N 2.751 122.829 120.200 -0.205 0.000 2.248 46 E HA 0.654 5.004 4.350 0.000 0.000 0.267 46 E C -1.651 174.680 176.600 -0.449 0.000 0.877 46 E CA -0.671 55.554 56.400 -0.292 0.000 0.759 46 E CB 2.554 32.182 29.700 -0.121 0.000 1.182 46 E HN 0.508 nan 8.360 nan 0.000 0.418 47 V N 4.024 123.512 119.914 -0.711 0.000 2.417 47 V HA 0.361 4.482 4.120 0.000 0.000 0.291 47 V C -0.482 175.117 176.094 -0.824 0.000 1.024 47 V CA -0.683 61.163 62.300 -0.756 0.000 0.861 47 V CB 1.142 32.379 31.823 -0.977 0.000 0.985 47 V HN 0.632 nan 8.190 nan 0.000 0.436 48 H N 4.550 123.526 119.070 -0.157 0.000 2.806 48 H HA 0.452 5.008 4.556 0.000 0.000 0.367 48 H C -2.802 172.494 175.328 -0.054 0.000 1.136 48 H CA -1.924 54.064 56.048 -0.100 0.000 1.178 48 H CB 2.869 32.586 29.762 -0.076 0.000 1.718 48 H HN 0.373 nan 8.280 nan 0.000 0.540 49 P HA 0.278 nan 4.420 nan 0.000 0.292 49 P C -0.490 176.792 177.300 -0.029 0.000 1.287 49 P CA -0.471 62.646 63.100 0.028 0.000 0.800 49 P CB 1.195 32.888 31.700 -0.012 0.000 0.945 50 L N 3.254 124.447 121.223 -0.050 0.000 2.333 50 L HA 0.531 4.871 4.340 0.000 0.000 0.280 50 L C -0.217 176.450 176.870 -0.338 0.000 1.004 50 L CA -1.166 53.511 54.840 -0.272 0.000 0.820 50 L CB 2.108 43.930 42.059 -0.396 0.000 1.247 50 L HN 0.058 nan 8.230 nan 0.000 0.416 51 V N 3.172 122.762 119.914 -0.540 0.000 2.459 51 V HA 0.478 4.598 4.120 0.000 0.000 0.295 51 V C -0.557 174.995 176.094 -0.904 0.000 1.029 51 V CA -0.387 61.603 62.300 -0.517 0.000 0.874 51 V CB 1.607 33.198 31.823 -0.387 0.000 0.985 51 V HN 0.382 nan 8.190 nan 0.000 0.438 52 F N 2.279 121.966 119.950 -0.438 0.000 2.495 52 F HA 0.550 5.077 4.527 0.000 0.000 0.327 52 F C 0.214 175.686 175.800 -0.547 0.000 1.103 52 F CA -0.670 56.979 58.000 -0.586 0.000 0.949 52 F CB 1.442 39.958 39.000 -0.807 0.000 1.142 52 F HN 0.507 nan 8.300 nan 0.000 0.457 53 H N 0.133 119.186 119.070 -0.028 0.000 2.604 53 H HA 0.462 5.018 4.556 0.000 0.000 0.306 53 H C 0.320 175.736 175.328 0.147 0.000 1.075 53 H CA -0.489 55.585 56.048 0.044 0.000 1.357 53 H CB 1.029 30.802 29.762 0.018 0.000 1.426 53 H HN 0.659 nan 8.280 nan 0.000 0.470 54 T N -0.667 114.045 114.554 0.264 0.000 2.905 54 T HA 0.109 4.459 4.350 0.000 0.000 0.283 54 T C 1.248 176.070 174.700 0.204 0.000 1.031 54 T CA -1.002 61.282 62.100 0.307 0.000 1.002 54 T CB 1.020 70.078 68.868 0.315 0.000 1.200 54 T HN 0.661 nan 8.240 nan 0.000 0.560 55 N N 0.087 118.888 118.700 0.168 0.000 2.550 55 N HA -0.054 4.686 4.740 0.000 0.000 0.186 55 N C 0.829 176.395 175.510 0.093 0.000 1.110 55 N CA 0.200 53.317 53.050 0.113 0.000 0.912 55 N CB -0.341 38.199 38.487 0.088 0.000 0.968 55 N HN 0.641 nan 8.380 nan 0.000 0.448 56 R N 0.357 120.919 120.500 0.103 0.000 2.633 56 R HA 0.350 4.690 4.340 0.000 0.000 0.348 56 R C 0.576 176.927 176.300 0.084 0.000 1.100 56 R CA 0.173 56.322 56.100 0.082 0.000 1.068 56 R CB 0.373 30.718 30.300 0.074 0.000 1.351 56 R HN 0.243 nan 8.270 nan 0.000 0.575 57 G N 2.402 111.263 108.800 0.100 0.000 2.693 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 57 G C -2.733 172.220 174.900 0.087 0.000 1.354 57 G CA -1.053 44.104 45.100 0.096 0.000 0.873 57 G HN 0.111 nan 8.290 nan 0.000 0.562 58 P HA 0.569 nan 4.420 nan 0.000 0.278 58 P C -0.258 177.029 177.300 -0.022 0.000 1.238 58 P CA -0.225 62.851 63.100 -0.040 0.000 0.794 58 P CB 0.903 32.552 31.700 -0.086 0.000 0.955 59 I N 1.901 122.462 120.570 -0.016 0.000 2.433 59 I HA 0.393 4.563 4.170 0.000 0.000 0.292 59 I C 0.411 176.479 176.117 -0.082 0.000 1.001 59 I CA -0.872 60.423 61.300 -0.008 0.000 1.119 59 I CB 1.939 39.998 38.000 0.099 0.000 1.289 59 I HN 0.352 nan 8.210 nan 0.000 0.438 60 K N 5.579 125.882 120.400 -0.162 0.000 2.244 60 K HA 0.552 4.872 4.320 0.000 0.000 0.260 60 K C -1.651 174.850 176.600 -0.164 0.000 0.951 60 K CA -0.284 55.925 56.287 -0.130 0.000 0.826 60 K CB 1.213 33.648 32.500 -0.109 0.000 1.108 60 K HN 0.296 nan 8.250 nan 0.000 0.433 61 F N 3.332 123.394 119.950 0.186 0.000 2.361 61 F HA 0.317 4.844 4.527 0.001 0.000 0.364 61 F C 0.212 176.123 175.800 0.184 0.000 1.117 61 F CA -0.941 57.217 58.000 0.263 0.000 1.071 61 F CB 1.214 40.414 39.000 0.333 0.000 1.188 61 F HN 0.424 nan 8.300 nan 0.000 0.464 62 N N 3.648 122.563 118.700 0.358 0.000 2.482 62 N HA 0.133 4.873 4.740 0.000 0.000 0.242 62 N C -0.686 175.073 175.510 0.414 0.000 1.100 62 N CA -0.025 53.200 53.050 0.291 0.000 0.946 62 N CB 1.320 39.969 38.487 0.270 0.000 1.227 62 N HN 0.214 nan 8.380 nan 0.000 0.508 63 V N 3.051 123.153 119.914 0.313 0.000 2.389 63 V HA 0.107 4.227 4.120 0.000 0.000 0.264 63 V C -0.200 176.056 176.094 0.270 0.000 1.049 63 V CA -0.647 61.859 62.300 0.344 0.000 0.932 63 V CB -0.120 31.866 31.823 0.273 0.000 1.011 63 V HN 0.477 nan 8.190 nan 0.000 0.475 64 W N 3.373 124.731 121.300 0.097 0.000 2.433 64 W HA 0.346 5.006 4.660 -0.000 0.000 0.331 64 W C 0.365 176.902 176.519 0.030 0.000 1.110 64 W CA -1.038 56.322 57.345 0.025 0.000 1.450 64 W CB 0.218 29.698 29.460 0.034 0.000 1.348 64 W HN 0.514 nan 8.180 nan 0.000 0.415 65 D N 3.290 123.780 120.400 0.149 0.000 2.393 65 D HA 0.099 4.739 4.640 0.000 0.000 0.232 65 D C 0.329 176.675 176.300 0.077 0.000 1.192 65 D CA 0.050 54.126 54.000 0.126 0.000 0.882 65 D CB 0.539 41.419 40.800 0.134 0.000 1.038 65 D HN 0.249 nan 8.370 nan 0.000 0.499 66 T N 0.497 115.113 114.554 0.104 0.000 2.918 66 T HA 0.684 5.034 4.350 0.000 0.000 0.283 66 T C 0.395 175.173 174.700 0.131 0.000 1.001 66 T CA -1.025 61.144 62.100 0.115 0.000 1.041 66 T CB 1.486 70.509 68.868 0.258 0.000 1.028 66 T HN 0.369 nan 8.240 nan 0.000 0.511 67 A N 0.769 123.708 122.820 0.197 0.000 2.450 67 A HA 0.560 4.880 4.320 0.000 0.000 0.255 67 A C 1.420 179.167 177.584 0.272 0.000 1.096 67 A CA -0.175 52.007 52.037 0.242 0.000 0.778 67 A CB -0.299 18.885 19.000 0.306 0.000 1.031 67 A HN 1.165 nan 8.150 nan 0.000 0.494 68 G N 1.170 110.122 108.800 0.253 0.000 2.662 68 G HA2 0.097 4.057 3.960 0.000 0.000 0.212 68 G HA3 0.097 4.057 3.960 0.000 0.000 0.212 68 G C 0.616 175.757 174.900 0.401 0.000 1.141 68 G CA -0.049 45.228 45.100 0.296 0.000 0.797 68 G HN 0.760 nan 8.290 nan 0.000 0.531 69 Q N 0.710 120.722 119.800 0.353 0.000 2.296 69 Q HA 0.107 4.447 4.340 0.000 0.000 0.262 69 Q C 0.994 177.113 176.000 0.197 0.000 0.981 69 Q CA -0.405 55.559 55.803 0.268 0.000 0.905 69 Q CB 1.490 30.390 28.738 0.270 0.000 1.186 69 Q HN 0.239 nan 8.270 nan 0.000 0.399 70 E N 3.987 124.257 120.200 0.118 0.000 2.070 70 E HA -0.270 4.080 4.350 0.000 0.000 0.197 70 E C 1.263 177.867 176.600 0.007 0.000 1.004 70 E CA 1.583 58.027 56.400 0.073 0.000 0.805 70 E CB 0.162 29.873 29.700 0.018 0.000 0.744 70 E HN 0.547 nan 8.360 nan 0.000 0.451 71 K N -0.922 119.392 120.400 -0.144 0.000 2.160 71 K HA -0.158 4.162 4.320 0.000 0.000 0.206 71 K C 1.045 177.515 176.600 -0.217 0.000 1.047 71 K CA 1.264 57.365 56.287 -0.309 0.000 0.930 71 K CB -0.113 31.973 32.500 -0.690 0.000 0.720 71 K HN 0.097 nan 8.250 nan 0.000 0.450 72 F N -1.151 118.864 119.950 0.109 0.000 2.654 72 F HA 0.264 4.792 4.527 0.000 0.000 0.303 72 F C 1.690 177.580 175.800 0.150 0.000 1.099 72 F CA -0.421 57.646 58.000 0.112 0.000 1.270 72 F CB 0.145 39.208 39.000 0.105 0.000 1.024 72 F HN -0.044 nan 8.300 nan 0.000 0.548 73 G N 0.272 109.248 108.800 0.292 0.000 2.448 73 G HA2 0.167 4.127 3.960 0.000 0.000 0.219 73 G HA3 0.167 4.127 3.960 0.000 0.000 0.219 73 G C 1.567 176.639 174.900 0.287 0.000 1.127 73 G CA 0.846 46.119 45.100 0.288 0.000 0.766 73 G HN 0.651 nan 8.290 nan 0.000 0.552 74 G N 0.302 109.237 108.800 0.224 0.000 2.565 74 G HA2 -0.348 3.612 3.960 0.000 0.000 0.295 74 G HA3 -0.348 3.612 3.960 0.000 0.000 0.295 74 G C 1.086 175.978 174.900 -0.015 0.000 1.165 74 G CA 0.364 45.575 45.100 0.185 0.000 0.977 74 G HN 0.540 nan 8.290 nan 0.000 0.546 75 L N 1.621 122.659 121.223 -0.308 0.000 2.478 75 L HA 0.138 4.478 4.340 0.000 0.000 0.223 75 L C 2.108 178.629 176.870 -0.583 0.000 1.140 75 L CA 1.401 55.887 54.840 -0.590 0.000 0.842 75 L CB -0.497 41.002 42.059 -0.932 0.000 0.953 75 L HN 0.718 nan 8.230 nan 0.000 0.452 76 R N 0.390 120.649 120.500 -0.401 0.000 3.934 76 R HA -0.282 4.058 4.340 0.000 0.000 0.384 76 R C 1.177 177.219 176.300 -0.431 0.000 0.241 76 R CA 1.775 57.782 56.100 -0.154 0.000 1.241 76 R CB -1.508 28.741 30.300 -0.084 0.000 0.999 76 R HN 0.407 nan 8.270 nan 0.000 0.562 77 D N 1.207 121.301 120.400 -0.510 0.000 2.348 77 D HA -0.018 4.622 4.640 0.000 0.000 0.216 77 D C 1.665 177.547 176.300 -0.697 0.000 0.970 77 D CA 1.372 54.776 54.000 -0.994 0.000 0.889 77 D CB -0.738 39.824 40.800 -0.398 0.000 0.912 77 D HN 0.618 nan 8.370 nan 0.000 0.524 78 G N 0.258 108.779 108.800 -0.464 0.000 2.475 78 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 78 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 78 G C 1.301 176.041 174.900 -0.267 0.000 1.125 78 G CA 0.558 45.460 45.100 -0.330 0.000 0.755 78 G HN 0.403 nan 8.290 nan 0.000 0.565 79 Y N -0.819 119.365 120.300 -0.193 0.000 2.574 79 Y HA -0.053 4.497 4.550 0.000 0.000 0.294 79 Y C 2.114 177.946 175.900 -0.114 0.000 1.142 79 Y CA 0.192 58.224 58.100 -0.113 0.000 1.314 79 Y CB 0.046 38.577 38.460 0.118 0.000 0.991 79 Y HN 0.190 nan 8.280 nan 0.000 0.555 80 Y N -0.439 119.864 120.300 0.005 0.000 2.523 80 Y HA 0.122 4.672 4.550 0.000 0.000 0.279 80 Y C 0.992 176.843 175.900 -0.083 0.000 1.139 80 Y CA -1.088 56.992 58.100 -0.032 0.000 1.296 80 Y CB -0.807 37.681 38.460 0.046 0.000 1.045 80 Y HN -0.038 nan 8.280 nan 0.000 0.538 81 I N 2.357 122.950 120.570 0.037 0.000 2.821 81 I HA -0.221 3.949 4.170 0.000 0.000 0.294 81 I C 0.739 176.830 176.117 -0.044 0.000 1.210 81 I CA 0.784 62.083 61.300 -0.002 0.000 1.430 81 I CB 0.332 38.315 38.000 -0.028 0.000 1.356 81 I HN 0.296 nan 8.210 nan 0.000 0.563 82 Q N 1.991 121.791 119.800 -0.001 0.000 2.374 82 Q HA -0.207 4.133 4.340 0.000 0.000 0.218 82 Q C 0.218 176.223 176.000 0.009 0.000 0.691 82 Q CA 1.103 56.909 55.803 0.004 0.000 1.340 82 Q CB -1.719 27.017 28.738 -0.004 0.000 1.498 82 Q HN 0.869 nan 8.270 nan 0.000 0.739 83 A N 0.698 123.519 122.820 0.002 0.000 2.540 83 A HA 0.167 4.487 4.320 0.000 0.000 0.239 83 A C 1.137 178.774 177.584 0.088 0.000 1.061 83 A CA 0.782 52.836 52.037 0.028 0.000 0.758 83 A CB 0.225 19.239 19.000 0.024 0.000 0.991 83 A HN 0.344 nan 8.150 nan 0.000 0.502 84 Q N -0.032 119.857 119.800 0.148 0.000 2.317 84 Q HA 0.223 4.563 4.340 0.000 0.000 0.220 84 Q C 0.070 176.156 176.000 0.145 0.000 0.873 84 Q CA 0.686 56.594 55.803 0.175 0.000 0.936 84 Q CB 0.463 29.385 28.738 0.306 0.000 1.105 84 Q HN 0.979 nan 8.270 nan 0.000 0.520 85 C N -3.192 116.202 119.300 0.157 0.000 3.295 85 C HA 0.956 5.416 4.460 0.000 0.000 0.341 85 C C -1.236 173.822 174.990 0.113 0.000 1.418 85 C CA -1.174 57.926 59.018 0.137 0.000 1.240 85 C CB 1.028 28.867 27.740 0.165 0.000 1.562 85 C HN 0.154 nan 8.230 nan 0.000 0.457 86 A N 0.268 123.138 122.820 0.084 0.000 2.587 86 A HA 0.919 5.239 4.320 0.000 0.000 0.293 86 A C -1.519 176.059 177.584 -0.011 0.000 1.087 86 A CA -0.585 51.468 52.037 0.027 0.000 0.692 86 A CB 1.100 20.087 19.000 -0.022 0.000 1.291 86 A HN 1.032 nan 8.150 nan 0.000 0.407 87 I N 1.168 121.703 120.570 -0.058 0.000 2.465 87 I HA 0.427 4.597 4.170 0.000 0.000 0.291 87 I C -0.878 175.150 176.117 -0.148 0.000 1.014 87 I CA -0.403 60.821 61.300 -0.127 0.000 1.093 87 I CB 1.842 39.743 38.000 -0.164 0.000 1.267 87 I HN 0.490 nan 8.210 nan 0.000 0.431 88 I N 6.199 126.656 120.570 -0.188 0.000 2.377 88 I HA 0.430 4.600 4.170 0.000 0.000 0.293 88 I C -0.299 175.705 176.117 -0.188 0.000 0.987 88 I CA -0.387 60.792 61.300 -0.202 0.000 1.185 88 I CB 1.745 39.631 38.000 -0.191 0.000 1.341 88 I HN 0.500 nan 8.210 nan 0.000 0.455 89 M N 7.236 126.726 119.600 -0.183 0.000 2.508 89 M HA 0.594 5.074 4.480 0.000 0.000 0.327 89 M C -1.247 175.078 176.300 0.042 0.000 1.160 89 M CA -0.519 54.694 55.300 -0.144 0.000 0.980 89 M CB 1.765 34.242 32.600 -0.203 0.000 1.693 89 M HN 0.549 nan 8.290 nan 0.000 0.452 90 F N 0.065 119.966 119.950 -0.082 0.000 2.726 90 F HA 0.701 5.228 4.527 -0.000 0.000 0.324 90 F C -1.442 174.352 175.800 -0.010 0.000 1.140 90 F CA -1.148 56.849 58.000 -0.004 0.000 0.964 90 F CB 0.971 40.029 39.000 0.096 0.000 1.399 90 F HN 0.375 nan 8.300 nan 0.000 0.491 91 D N 0.929 121.418 120.400 0.148 0.000 2.349 91 D HA 0.251 4.891 4.640 0.000 0.000 0.232 91 D C 0.518 176.893 176.300 0.124 0.000 1.071 91 D CA -0.358 53.651 54.000 0.014 0.000 0.832 91 D CB 2.086 42.922 40.800 0.060 0.000 1.086 91 D HN 0.473 nan 8.370 nan 0.000 0.504 92 V N 3.444 123.322 119.914 -0.059 0.000 3.026 92 V HA -0.129 3.991 4.120 0.000 0.000 0.265 92 V C 1.944 178.071 176.094 0.054 0.000 1.121 92 V CA 1.656 63.971 62.300 0.025 0.000 1.142 92 V CB -0.246 31.521 31.823 -0.094 0.000 0.730 92 V HN 0.637 nan 8.190 nan 0.000 0.503 93 T N -1.698 112.883 114.554 0.044 0.000 3.060 93 T HA 0.116 4.467 4.350 0.000 0.000 0.249 93 T C 0.684 175.417 174.700 0.056 0.000 1.079 93 T CA 0.663 62.783 62.100 0.033 0.000 1.013 93 T CB 0.071 68.947 68.868 0.013 0.000 0.975 93 T HN 0.349 nan 8.240 nan 0.000 0.518 94 S N 0.501 116.261 115.700 0.100 0.000 2.789 94 S HA 0.427 4.898 4.470 0.000 0.000 0.286 94 S C 0.670 175.357 174.600 0.144 0.000 1.153 94 S CA -0.755 57.507 58.200 0.104 0.000 1.084 94 S CB 0.866 64.122 63.200 0.093 0.000 1.036 94 S HN 0.217 nan 8.310 nan 0.000 0.484 95 R N 2.806 123.371 120.500 0.109 0.000 2.120 95 R HA -0.032 4.308 4.340 0.000 0.000 0.234 95 R C 2.013 178.384 176.300 0.118 0.000 1.123 95 R CA 1.584 57.756 56.100 0.119 0.000 0.975 95 R CB -0.308 30.040 30.300 0.079 0.000 0.866 95 R HN 0.591 nan 8.270 nan 0.000 0.446 96 V N 0.791 120.760 119.914 0.091 0.000 2.407 96 V HA -0.232 3.888 4.120 0.000 0.000 0.248 96 V C 2.199 178.349 176.094 0.093 0.000 1.055 96 V CA 2.493 64.835 62.300 0.071 0.000 1.049 96 V CB -0.284 31.575 31.823 0.059 0.000 0.662 96 V HN 0.682 nan 8.190 nan 0.000 0.455 97 T N -2.737 111.906 114.554 0.148 0.000 2.951 97 T HA -0.233 4.117 4.350 0.000 0.000 0.268 97 T C 1.857 176.657 174.700 0.167 0.000 1.073 97 T CA 1.734 63.958 62.100 0.205 0.000 1.134 97 T CB -0.601 68.420 68.868 0.255 0.000 0.884 97 T HN 0.601 nan 8.240 nan 0.000 0.479 98 Y N 2.059 122.310 120.300 -0.080 0.000 2.286 98 Y HA 0.259 4.809 4.550 -0.000 0.000 0.293 98 Y C 2.185 177.928 175.900 -0.262 0.000 1.124 98 Y CA 0.786 58.606 58.100 -0.466 0.000 1.178 98 Y CB -0.138 37.970 38.460 -0.587 0.000 1.010 98 Y HN 0.108 nan 8.280 nan 0.000 0.536 99 K N -0.001 120.271 120.400 -0.213 0.000 2.366 99 K HA -0.056 4.265 4.320 0.000 0.000 0.198 99 K C 1.139 177.626 176.600 -0.187 0.000 1.044 99 K CA 1.047 57.185 56.287 -0.248 0.000 0.973 99 K CB -0.194 32.246 32.500 -0.100 0.000 0.767 99 K HN 0.479 nan 8.250 nan 0.000 0.475 100 N N 0.171 118.812 118.700 -0.098 0.000 2.461 100 N HA -0.048 4.692 4.740 0.000 0.000 0.188 100 N C 1.305 176.820 175.510 0.010 0.000 1.134 100 N CA -0.183 52.827 53.050 -0.067 0.000 0.878 100 N CB 0.382 38.887 38.487 0.030 0.000 0.972 100 N HN -0.112 nan 8.380 nan 0.000 0.456 101 V N 1.813 121.702 119.914 -0.041 0.000 2.295 101 V HA -0.142 3.978 4.120 0.000 0.000 0.246 101 V C -0.710 175.445 176.094 0.102 0.000 1.049 101 V CA 1.812 64.140 62.300 0.047 0.000 1.024 101 V CB -1.019 30.657 31.823 -0.246 0.000 0.648 101 V HN 0.209 nan 8.190 nan 0.000 0.447 102 P HA -0.128 nan 4.420 nan 0.000 0.216 102 P C 1.275 178.631 177.300 0.093 0.000 1.150 102 P CA 1.420 64.577 63.100 0.096 0.000 0.843 102 P CB -0.119 31.577 31.700 -0.007 0.000 0.787 103 N N -1.788 116.902 118.700 -0.016 0.000 2.142 103 N HA -0.135 4.605 4.740 0.000 0.000 0.186 103 N C 1.658 177.158 175.510 -0.016 0.000 1.023 103 N CA 1.099 54.095 53.050 -0.090 0.000 0.852 103 N CB -0.873 37.458 38.487 -0.259 0.000 0.998 103 N HN 0.329 nan 8.380 nan 0.000 0.424 104 W N 0.670 122.025 121.300 0.092 0.000 2.363 104 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 104 W C 2.522 179.139 176.519 0.163 0.000 1.212 104 W CA 0.698 58.116 57.345 0.123 0.000 1.260 104 W CB -0.470 29.043 29.460 0.088 0.000 1.131 104 W HN 0.261 nan 8.180 nan 0.000 0.530 105 H N 0.773 120.012 119.070 0.282 0.000 2.321 105 H HA -0.125 4.431 4.556 0.000 0.000 0.300 105 H C 2.265 177.686 175.328 0.155 0.000 1.087 105 H CA 2.111 58.294 56.048 0.225 0.000 1.319 105 H CB -0.403 29.522 29.762 0.271 0.000 1.379 105 H HN -0.017 nan 8.280 nan 0.000 0.501 106 R N 0.169 120.724 120.500 0.091 0.000 2.081 106 R HA -0.122 4.218 4.340 0.000 0.000 0.235 106 R C 1.532 177.875 176.300 0.072 0.000 1.131 106 R CA 1.810 57.899 56.100 -0.018 0.000 0.960 106 R CB -0.097 30.189 30.300 -0.023 0.000 0.856 106 R HN 0.336 nan 8.270 nan 0.000 0.436 107 D N 0.739 121.235 120.400 0.161 0.000 2.117 107 D HA -0.158 4.482 4.640 0.000 0.000 0.197 107 D C 2.035 178.546 176.300 0.351 0.000 0.987 107 D CA 1.054 55.211 54.000 0.262 0.000 0.829 107 D CB -0.189 40.836 40.800 0.374 0.000 0.961 107 D HN 0.266 nan 8.370 nan 0.000 0.460 108 L N 0.569 121.936 121.223 0.239 0.000 2.017 108 L HA -0.145 4.195 4.340 0.000 0.000 0.208 108 L C 2.617 179.557 176.870 0.117 0.000 1.073 108 L CA 1.044 55.925 54.840 0.069 0.000 0.745 108 L CB -0.535 41.522 42.059 -0.004 0.000 0.894 108 L HN 0.044 nan 8.230 nan 0.000 0.432 109 V N -2.433 117.531 119.914 0.083 0.000 2.871 109 V HA -0.123 3.997 4.120 0.000 0.000 0.256 109 V C 2.393 178.513 176.094 0.044 0.000 1.082 109 V CA 1.016 63.339 62.300 0.039 0.000 1.105 109 V CB -0.595 31.197 31.823 -0.052 0.000 0.713 109 V HN 0.349 nan 8.190 nan 0.000 0.473 110 R N 0.080 120.615 120.500 0.059 0.000 2.148 110 R HA 0.007 4.348 4.340 0.000 0.000 0.227 110 R C 2.121 178.467 176.300 0.076 0.000 1.103 110 R CA 1.573 57.706 56.100 0.055 0.000 0.983 110 R CB -0.271 30.061 30.300 0.054 0.000 0.874 110 R HN 0.577 nan 8.270 nan 0.000 0.451 111 V N -0.718 119.272 119.914 0.128 0.000 2.949 111 V HA -0.025 4.095 4.120 0.000 0.000 0.245 111 V C 0.760 176.919 176.094 0.107 0.000 1.086 111 V CA 0.678 63.056 62.300 0.130 0.000 1.097 111 V CB 0.611 32.563 31.823 0.215 0.000 0.762 111 V HN 0.252 nan 8.190 nan 0.000 0.470 112 C N 2.418 121.781 119.300 0.105 0.000 2.439 112 C HA 0.306 4.766 4.460 0.000 0.000 0.298 112 C C 1.919 176.948 174.990 0.065 0.000 1.094 112 C CA -1.060 58.006 59.018 0.080 0.000 1.609 112 C CB -0.654 27.133 27.740 0.079 0.000 1.723 112 C HN 0.710 nan 8.230 nan 0.000 0.423 113 E N 1.658 121.888 120.200 0.051 0.000 2.068 113 E HA -0.322 4.029 4.350 0.000 0.000 0.207 113 E C 1.080 177.706 176.600 0.043 0.000 1.032 113 E CA 1.717 58.140 56.400 0.038 0.000 0.839 113 E CB -0.125 29.591 29.700 0.028 0.000 0.758 113 E HN 0.812 nan 8.360 nan 0.000 0.457 114 N N 0.580 119.308 118.700 0.048 0.000 2.282 114 N HA 0.168 4.908 4.740 0.000 0.000 0.240 114 N C 0.166 175.714 175.510 0.062 0.000 1.182 114 N CA -0.292 52.787 53.050 0.049 0.000 0.874 114 N CB 0.350 38.858 38.487 0.035 0.000 1.126 114 N HN 0.253 nan 8.380 nan 0.000 0.516 115 I N -0.799 119.818 120.570 0.078 0.000 2.720 115 I HA 0.440 4.610 4.170 0.000 0.000 0.287 115 I C -2.293 173.891 176.117 0.113 0.000 1.090 115 I CA -1.852 59.499 61.300 0.084 0.000 1.384 115 I CB 0.362 38.414 38.000 0.087 0.000 1.420 115 I HN -0.115 nan 8.210 nan 0.000 0.575 116 P HA 0.291 nan 4.420 nan 0.000 0.268 116 P C -0.813 176.644 177.300 0.262 0.000 1.204 116 P CA 0.339 63.560 63.100 0.202 0.000 0.768 116 P CB 0.863 32.619 31.700 0.094 0.000 0.842 117 I N 2.382 123.146 120.570 0.324 0.000 2.569 117 I HA 0.290 4.460 4.170 0.000 0.000 0.290 117 I C -0.339 175.869 176.117 0.152 0.000 1.088 117 I CA -1.236 60.197 61.300 0.222 0.000 1.047 117 I CB 2.540 40.674 38.000 0.222 0.000 1.237 117 I HN 0.003 nan 8.210 nan 0.000 0.421 118 V N 5.763 125.678 119.914 0.002 0.000 2.435 118 V HA 0.408 4.528 4.120 0.000 0.000 0.290 118 V C -0.352 175.593 176.094 -0.248 0.000 1.030 118 V CA -0.758 61.427 62.300 -0.192 0.000 0.881 118 V CB 1.872 33.552 31.823 -0.238 0.000 0.983 118 V HN 0.448 nan 8.190 nan 0.000 0.445 119 L N 5.204 126.215 121.223 -0.352 0.000 2.264 119 L HA 0.578 4.918 4.340 0.000 0.000 0.289 119 L C -0.395 176.310 176.870 -0.274 0.000 1.044 119 L CA 0.323 54.912 54.840 -0.418 0.000 0.807 119 L CB 0.718 42.317 42.059 -0.766 0.000 1.192 119 L HN 0.810 nan 8.230 nan 0.000 0.425 120 C N 4.247 123.375 119.300 -0.286 0.000 2.281 120 C HA 0.685 5.145 4.460 0.000 0.000 0.323 120 C C 0.845 175.522 174.990 -0.522 0.000 1.270 120 C CA -0.856 57.900 59.018 -0.437 0.000 1.559 120 C CB 0.417 27.847 27.740 -0.518 0.000 2.239 120 C HN 0.992 nan 8.230 nan 0.000 0.488 121 G N 3.465 111.894 108.800 -0.618 0.000 2.457 121 G HA2 0.315 4.275 3.960 0.000 0.000 0.316 121 G HA3 0.315 4.275 3.960 0.000 0.000 0.316 121 G C -0.275 174.267 174.900 -0.597 0.000 1.030 121 G CA 0.046 44.535 45.100 -1.020 0.000 1.073 121 G HN 0.731 nan 8.290 nan 0.000 0.430 122 N N 1.306 119.671 118.700 -0.557 0.000 2.476 122 N HA 0.285 5.025 4.740 0.000 0.000 0.275 122 N C 0.664 176.053 175.510 -0.202 0.000 1.190 122 N CA -0.488 52.372 53.050 -0.317 0.000 0.977 122 N CB 0.510 38.834 38.487 -0.272 0.000 1.200 122 N HN 0.521 nan 8.380 nan 0.000 0.515 123 K N -0.756 119.582 120.400 -0.103 0.000 3.251 123 K HA -0.117 4.203 4.320 0.000 0.000 0.282 123 K C 0.700 177.257 176.600 -0.071 0.000 1.201 123 K CA 0.727 56.982 56.287 -0.053 0.000 0.827 123 K CB -2.512 29.966 32.500 -0.036 0.000 1.286 123 K HN 0.423 nan 8.250 nan 0.000 0.503 124 V N -1.295 118.562 119.914 -0.095 0.000 3.241 124 V HA -0.176 3.944 4.120 0.000 0.000 0.269 124 V C 1.956 177.971 176.094 -0.131 0.000 1.151 124 V CA 1.819 64.044 62.300 -0.124 0.000 1.158 124 V CB -0.345 31.373 31.823 -0.176 0.000 0.764 124 V HN 0.385 nan 8.190 nan 0.000 0.508 125 D N 0.891 121.234 120.400 -0.095 0.000 2.312 125 D HA -0.037 4.604 4.640 0.000 0.000 0.211 125 D C 0.921 177.178 176.300 -0.071 0.000 0.964 125 D CA 0.290 54.236 54.000 -0.090 0.000 0.877 125 D CB -0.115 40.641 40.800 -0.073 0.000 0.924 125 D HN 0.545 nan 8.370 nan 0.000 0.515 126 I N 1.242 121.778 120.570 -0.056 0.000 2.496 126 I HA -0.023 4.148 4.170 0.000 0.000 0.285 126 I C 1.634 177.725 176.117 -0.042 0.000 1.080 126 I CA -0.648 60.629 61.300 -0.038 0.000 1.404 126 I CB 1.381 39.368 38.000 -0.022 0.000 1.403 126 I HN -0.252 nan 8.210 nan 0.000 0.539 127 K N 4.887 125.266 120.400 -0.034 0.000 2.013 127 K HA -0.229 4.091 4.320 0.000 0.000 0.225 127 K C 0.415 176.996 176.600 -0.032 0.000 1.056 127 K CA 1.905 58.172 56.287 -0.033 0.000 0.971 127 K CB -0.150 32.336 32.500 -0.024 0.000 0.731 127 K HN 0.781 nan 8.250 nan 0.000 0.450 128 D N 0.638 121.024 120.400 -0.023 0.000 2.412 128 D HA 0.120 4.760 4.640 0.000 0.000 0.224 128 D C -0.746 175.543 176.300 -0.018 0.000 1.093 128 D CA -0.365 53.624 54.000 -0.020 0.000 0.850 128 D CB 0.604 41.397 40.800 -0.012 0.000 1.046 128 D HN 0.092 nan 8.370 nan 0.000 0.507 129 R N 1.455 121.940 120.500 -0.025 0.000 2.641 129 R HA 0.212 4.552 4.340 0.000 0.000 0.269 129 R C 1.104 177.397 176.300 -0.012 0.000 1.074 129 R CA -0.315 55.772 56.100 -0.020 0.000 1.133 129 R CB 1.254 31.536 30.300 -0.030 0.000 1.029 129 R HN 0.404 nan 8.270 nan 0.000 0.488 130 K N 0.556 120.955 120.400 -0.001 0.000 2.367 130 K HA 0.135 4.456 4.320 0.000 0.000 0.195 130 K C -0.113 176.471 176.600 -0.026 0.000 1.060 130 K CA 0.256 56.542 56.287 -0.002 0.000 1.022 130 K CB 0.875 33.385 32.500 0.017 0.000 0.894 130 K HN 0.212 nan 8.250 nan 0.000 0.540 131 V N 4.067 123.960 119.914 -0.034 0.000 2.313 131 V HA 0.166 4.286 4.120 0.000 0.000 0.278 131 V C -0.253 175.771 176.094 -0.117 0.000 1.017 131 V CA -0.958 61.262 62.300 -0.133 0.000 0.823 131 V CB 1.025 32.734 31.823 -0.190 0.000 1.010 131 V HN 0.054 nan 8.190 nan 0.000 0.443 132 K N 3.021 123.347 120.400 -0.123 0.000 2.270 132 K HA 0.442 4.762 4.320 0.000 0.000 0.276 132 K C 1.276 177.808 176.600 -0.113 0.000 1.023 132 K CA 0.080 56.316 56.287 -0.086 0.000 0.955 132 K CB 1.447 33.910 32.500 -0.061 0.000 0.975 132 K HN 0.632 nan 8.250 nan 0.000 0.471 133 A N 3.168 125.954 122.820 -0.056 0.000 2.015 133 A HA -0.157 4.163 4.320 0.000 0.000 0.219 133 A C 2.115 179.657 177.584 -0.071 0.000 1.163 133 A CA 1.370 53.378 52.037 -0.049 0.000 0.646 133 A CB -0.211 18.849 19.000 0.099 0.000 0.806 133 A HN 0.774 nan 8.150 nan 0.000 0.448 134 K N 0.343 120.722 120.400 -0.036 0.000 2.032 134 K HA -0.163 4.157 4.320 0.000 0.000 0.209 134 K C 2.181 178.762 176.600 -0.031 0.000 1.048 134 K CA 1.813 58.091 56.287 -0.015 0.000 0.927 134 K CB -0.180 32.313 32.500 -0.010 0.000 0.712 134 K HN 0.656 nan 8.250 nan 0.000 0.441 135 S N 0.158 115.817 115.700 -0.068 0.000 2.607 135 S HA 0.024 4.495 4.470 0.000 0.000 0.224 135 S C 0.767 175.335 174.600 -0.054 0.000 0.969 135 S CA -0.094 58.072 58.200 -0.055 0.000 0.927 135 S CB -0.422 62.738 63.200 -0.066 0.000 0.772 135 S HN 0.119 nan 8.310 nan 0.000 0.533 136 I N 2.510 123.004 120.570 -0.126 0.000 2.556 136 I HA 0.069 4.239 4.170 0.000 0.000 0.284 136 I C 1.053 177.227 176.117 0.097 0.000 1.114 136 I CA -0.191 61.050 61.300 -0.099 0.000 1.418 136 I CB 1.519 39.216 38.000 -0.505 0.000 1.394 136 I HN 0.209 nan 8.210 nan 0.000 0.552 137 V N 3.045 123.052 119.914 0.154 0.000 3.398 137 V HA 0.088 4.208 4.120 0.000 0.000 0.298 137 V C 1.449 177.636 176.094 0.153 0.000 1.496 137 V CA -0.025 62.340 62.300 0.108 0.000 1.044 137 V CB -0.778 31.069 31.823 0.040 0.000 0.880 137 V HN 0.751 nan 8.190 nan 0.000 0.443 138 F N 3.812 123.828 119.950 0.109 0.000 2.120 138 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 138 F C 2.392 178.244 175.800 0.087 0.000 1.095 138 F CA 2.540 60.585 58.000 0.074 0.000 1.249 138 F CB -0.172 38.855 39.000 0.043 0.000 0.995 138 F HN 0.547 nan 8.300 nan 0.000 0.480 139 H N -0.254 118.867 119.070 0.084 0.000 2.572 139 H HA 0.188 4.744 4.556 -0.000 0.000 0.278 139 H C 1.680 176.951 175.328 -0.095 0.000 1.050 139 H CA 0.293 56.316 56.048 -0.042 0.000 1.168 139 H CB -0.996 28.780 29.762 0.024 0.000 1.316 139 H HN 0.333 nan 8.280 nan 0.000 0.610 140 R N 0.294 120.635 120.500 -0.264 0.000 2.193 140 R HA 0.040 4.381 4.340 0.000 0.000 0.213 140 R C 0.501 176.715 176.300 -0.144 0.000 1.055 140 R CA 0.458 56.408 56.100 -0.250 0.000 0.995 140 R CB 0.352 30.529 30.300 -0.204 0.000 0.893 140 R HN 0.100 nan 8.270 nan 0.000 0.459 141 K N 0.358 120.677 120.400 -0.135 0.000 2.148 141 K HA 0.163 4.483 4.320 0.000 0.000 0.239 141 K C 0.825 177.412 176.600 -0.022 0.000 1.018 141 K CA -0.350 55.889 56.287 -0.080 0.000 0.923 141 K CB 0.545 32.990 32.500 -0.091 0.000 1.117 141 K HN -0.152 nan 8.250 nan 0.000 0.477 142 K N 0.819 121.223 120.400 0.008 0.000 2.020 142 K HA -0.139 4.182 4.320 0.000 0.000 0.212 142 K C 0.835 177.508 176.600 0.121 0.000 1.050 142 K CA 1.421 57.738 56.287 0.050 0.000 0.929 142 K CB 0.015 32.531 32.500 0.028 0.000 0.714 142 K HN 0.419 nan 8.250 nan 0.000 0.443 143 N N 0.556 119.329 118.700 0.122 0.000 2.538 143 N HA 0.197 4.938 4.740 0.000 0.000 0.291 143 N C -1.134 174.570 175.510 0.324 0.000 1.323 143 N CA 0.033 53.214 53.050 0.219 0.000 0.934 143 N CB 0.513 39.074 38.487 0.123 0.000 1.255 143 N HN 0.024 nan 8.380 nan 0.000 0.509 144 L N 0.638 122.010 121.223 0.249 0.000 2.445 144 L HA 0.485 4.825 4.340 0.000 0.000 0.262 144 L C -0.846 175.945 176.870 -0.131 0.000 0.974 144 L CA -0.768 54.074 54.840 0.003 0.000 0.822 144 L CB 2.395 44.230 42.059 -0.373 0.000 1.339 144 L HN -0.055 nan 8.230 nan 0.000 0.409 145 Q N 1.508 121.141 119.800 -0.279 0.000 2.435 145 Q HA 0.469 4.809 4.340 0.000 0.000 0.282 145 Q C -2.162 173.595 176.000 -0.406 0.000 1.020 145 Q CA -0.604 54.827 55.803 -0.620 0.000 0.820 145 Q CB 2.424 30.020 28.738 -1.903 0.000 1.436 145 Q HN 0.414 nan 8.270 nan 0.000 0.395 146 Y N 2.452 122.309 120.300 -0.739 0.000 2.376 146 Y HA 0.717 5.267 4.550 0.001 0.000 0.340 146 Y C -1.940 173.410 175.900 -0.917 0.000 0.965 146 Y CA -0.635 57.028 58.100 -0.728 0.000 1.078 146 Y CB 1.271 39.228 38.460 -0.837 0.000 1.193 146 Y HN 0.696 nan 8.280 nan 0.000 0.452 147 Y N 3.256 122.731 120.300 -1.376 0.000 2.457 147 Y HA 0.288 4.838 4.550 0.000 0.000 0.343 147 Y C -0.437 174.689 175.900 -1.291 0.000 0.994 147 Y CA -1.431 55.986 58.100 -1.139 0.000 1.031 147 Y CB 1.416 39.513 38.460 -0.604 0.000 1.246 147 Y HN 0.550 nan 8.280 nan 0.000 0.449 148 D N 2.846 122.927 120.400 -0.532 0.000 2.455 148 D HA 0.314 4.954 4.640 0.000 0.000 0.241 148 D C -0.625 175.657 176.300 -0.030 0.000 1.138 148 D CA 0.975 54.887 54.000 -0.147 0.000 0.877 148 D CB 0.847 41.725 40.800 0.131 0.000 1.187 148 D HN 0.400 nan 8.370 nan 0.000 0.451 149 I N 0.514 121.042 120.570 -0.070 0.000 2.802 149 I HA 0.182 4.352 4.170 0.000 0.000 0.298 149 I C -0.831 175.295 176.117 0.016 0.000 1.176 149 I CA -0.500 60.784 61.300 -0.026 0.000 1.025 149 I CB 2.145 39.981 38.000 -0.273 0.000 1.243 149 I HN 0.145 nan 8.210 nan 0.000 0.424 150 S N 3.834 119.613 115.700 0.133 0.000 2.707 150 S HA 0.576 5.046 4.470 0.000 0.000 0.312 150 S C 0.646 175.379 174.600 0.222 0.000 1.116 150 S CA -0.070 58.197 58.200 0.111 0.000 1.078 150 S CB 1.543 64.790 63.200 0.078 0.000 0.997 150 S HN 0.737 nan 8.310 nan 0.000 0.477 151 A N 4.653 127.629 122.820 0.259 0.000 2.131 151 A HA -0.028 4.292 4.320 0.000 0.000 0.220 151 A C 1.906 179.704 177.584 0.357 0.000 1.158 151 A CA 1.548 53.847 52.037 0.436 0.000 0.665 151 A CB -0.243 19.026 19.000 0.448 0.000 0.795 151 A HN 0.792 nan 8.150 nan 0.000 0.460 152 K N -0.612 119.872 120.400 0.140 0.000 2.287 152 K HA 0.003 4.323 4.320 0.000 0.000 0.199 152 K C 1.779 178.241 176.600 -0.229 0.000 1.061 152 K CA 1.009 57.140 56.287 -0.260 0.000 0.976 152 K CB 0.143 32.414 32.500 -0.382 0.000 0.898 152 K HN 0.490 nan 8.250 nan 0.000 0.492 153 S N 0.175 115.828 115.700 -0.078 0.000 2.556 153 S HA 0.098 4.568 4.470 0.000 0.000 0.216 153 S C 0.207 174.811 174.600 0.007 0.000 0.970 153 S CA -0.012 58.155 58.200 -0.055 0.000 0.912 153 S CB -0.021 63.164 63.200 -0.024 0.000 0.790 153 S HN 0.342 nan 8.310 nan 0.000 0.504 154 N N 0.178 118.919 118.700 0.067 0.000 2.741 154 N HA -0.208 4.533 4.740 0.000 0.000 0.251 154 N C -0.591 175.035 175.510 0.193 0.000 1.112 154 N CA 0.804 53.922 53.050 0.113 0.000 0.750 154 N CB -2.286 36.079 38.487 -0.203 0.000 1.119 154 N HN 0.762 nan 8.380 nan 0.000 0.561 155 Y N 1.760 122.103 120.300 0.072 0.000 2.544 155 Y HA 0.145 4.695 4.550 0.001 0.000 0.330 155 Y C 0.980 176.927 175.900 0.079 0.000 1.136 155 Y CA 0.156 58.285 58.100 0.049 0.000 1.417 155 Y CB 0.223 38.685 38.460 0.003 0.000 1.229 155 Y HN 0.195 nan 8.280 nan 0.000 0.532 156 N N 4.209 122.699 118.700 -0.351 0.000 2.741 156 N HA -0.320 4.420 4.740 0.000 0.000 0.250 156 N C 0.614 176.130 175.510 0.011 0.000 1.115 156 N CA 1.213 54.083 53.050 -0.301 0.000 0.724 156 N CB -1.850 36.374 38.487 -0.437 0.000 1.090 156 N HN 0.806 nan 8.380 nan 0.000 0.558 157 F N 1.261 121.237 119.950 0.042 0.000 2.063 157 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 157 F C 1.989 178.052 175.800 0.439 0.000 1.105 157 F CA 2.288 60.441 58.000 0.255 0.000 1.215 157 F CB 0.146 39.221 39.000 0.125 0.000 0.972 157 F HN 0.252 nan 8.300 nan 0.000 0.483 158 E N -0.841 119.536 120.200 0.295 0.000 2.400 158 E HA -0.070 4.280 4.350 0.000 0.000 0.195 158 E C 2.067 178.713 176.600 0.076 0.000 1.012 158 E CA -0.031 56.541 56.400 0.287 0.000 0.875 158 E CB 0.032 29.989 29.700 0.428 0.000 0.859 158 E HN 0.394 nan 8.360 nan 0.000 0.498 159 K N 0.829 121.126 120.400 -0.171 0.000 2.044 159 K HA -0.130 4.190 4.320 0.000 0.000 0.210 159 K C -0.730 175.622 176.600 -0.414 0.000 1.049 159 K CA 1.304 57.297 56.287 -0.490 0.000 0.927 159 K CB -1.248 30.596 32.500 -1.094 0.000 0.713 159 K HN 0.107 nan 8.250 nan 0.000 0.443 160 P HA -0.125 nan 4.420 nan 0.000 0.215 160 P C 1.265 178.366 177.300 -0.331 0.000 1.153 160 P CA 1.338 64.256 63.100 -0.304 0.000 0.853 160 P CB -0.109 31.291 31.700 -0.499 0.000 0.788 161 F N -1.552 118.263 119.950 -0.225 0.000 2.206 161 F HA -0.057 4.470 4.527 0.000 0.000 0.298 161 F C 2.222 177.937 175.800 -0.142 0.000 1.090 161 F CA 0.462 58.228 58.000 -0.391 0.000 1.323 161 F CB -1.165 37.337 39.000 -0.831 0.000 1.028 161 F HN -0.179 nan 8.300 nan 0.000 0.492 162 L N -0.754 120.417 121.223 -0.087 0.000 2.046 162 L HA -0.205 4.135 4.340 0.000 0.000 0.208 162 L C 2.098 178.893 176.870 -0.126 0.000 1.077 162 L CA 1.692 56.249 54.840 -0.472 0.000 0.747 162 L CB -0.851 40.829 42.059 -0.631 0.000 0.896 162 L HN 0.333 nan 8.230 nan 0.000 0.432 163 W N -0.364 120.850 121.300 -0.144 0.000 2.379 163 W HA -0.176 4.485 4.660 0.001 0.000 0.307 163 W C 2.257 178.754 176.519 -0.036 0.000 1.200 163 W CA 1.757 59.078 57.345 -0.040 0.000 1.297 163 W CB -0.157 29.359 29.460 0.093 0.000 1.140 163 W HN 0.085 nan 8.180 nan 0.000 0.507 164 L N 0.422 121.772 121.223 0.212 0.000 2.012 164 L HA -0.248 4.092 4.340 0.000 0.000 0.210 164 L C 2.721 179.583 176.870 -0.013 0.000 1.073 164 L CA 1.607 56.493 54.840 0.078 0.000 0.748 164 L CB -1.426 40.698 42.059 0.109 0.000 0.891 164 L HN 0.105 nan 8.230 nan 0.000 0.431 165 A N -0.001 122.908 122.820 0.148 0.000 1.902 165 A HA -0.220 4.100 4.320 0.000 0.000 0.217 165 A C 2.366 179.899 177.584 -0.085 0.000 1.181 165 A CA 1.611 53.722 52.037 0.123 0.000 0.623 165 A CB -0.499 18.676 19.000 0.292 0.000 0.818 165 A HN 0.328 nan 8.150 nan 0.000 0.443 166 R N -0.593 119.808 120.500 -0.165 0.000 2.096 166 R HA -0.087 4.253 4.340 0.000 0.000 0.235 166 R C 2.052 178.178 176.300 -0.291 0.000 1.127 166 R CA 1.366 57.334 56.100 -0.219 0.000 0.968 166 R CB -0.158 29.984 30.300 -0.263 0.000 0.861 166 R HN 0.301 nan 8.270 nan 0.000 0.440 167 K N 0.738 120.873 120.400 -0.443 0.000 2.062 167 K HA -0.051 4.269 4.320 0.000 0.000 0.205 167 K C 2.126 178.553 176.600 -0.289 0.000 1.051 167 K CA 1.063 57.086 56.287 -0.441 0.000 0.941 167 K CB -0.266 31.840 32.500 -0.658 0.000 0.719 167 K HN 0.210 nan 8.250 nan 0.000 0.440 168 L N 0.599 121.629 121.223 -0.322 0.000 2.141 168 L HA -0.110 4.231 4.340 0.000 0.000 0.209 168 L C 2.013 178.776 176.870 -0.179 0.000 1.094 168 L CA 0.583 55.194 54.840 -0.382 0.000 0.763 168 L CB -0.205 41.275 42.059 -0.966 0.000 0.908 168 L HN 0.056 nan 8.230 nan 0.000 0.437 169 I N -0.476 120.026 120.570 -0.114 0.000 3.226 169 I HA 0.077 4.247 4.170 0.000 0.000 0.277 169 I C 1.753 177.859 176.117 -0.018 0.000 1.243 169 I CA 0.974 62.279 61.300 0.008 0.000 1.459 169 I CB -1.138 36.882 38.000 0.033 0.000 1.093 169 I HN 0.389 nan 8.210 nan 0.000 0.453 170 G N 1.836 110.594 108.800 -0.070 0.000 2.153 170 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 170 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 170 G C 0.074 174.940 174.900 -0.056 0.000 0.994 170 G CA 0.545 45.605 45.100 -0.067 0.000 0.698 170 G HN 0.417 nan 8.290 nan 0.000 0.521 171 D N -0.227 120.138 120.400 -0.060 0.000 2.441 171 D HA 0.552 5.192 4.640 0.000 0.000 0.231 171 D C -0.778 175.480 176.300 -0.069 0.000 1.073 171 D CA -2.369 51.604 54.000 -0.045 0.000 0.850 171 D CB 1.517 42.306 40.800 -0.018 0.000 1.062 171 D HN 0.070 nan 8.370 nan 0.000 0.524 172 P HA 0.014 nan 4.420 nan 0.000 0.221 172 P C -0.091 177.177 177.300 -0.054 0.000 1.150 172 P CA 0.798 63.856 63.100 -0.071 0.000 0.800 172 P CB 0.207 31.878 31.700 -0.048 0.000 0.787 173 N N -0.788 117.890 118.700 -0.036 0.000 2.327 173 N HA 0.136 4.876 4.740 0.000 0.000 0.231 173 N C -0.078 175.418 175.510 -0.023 0.000 1.130 173 N CA -0.384 52.651 53.050 -0.025 0.000 0.845 173 N CB -0.257 38.225 38.487 -0.009 0.000 1.073 173 N HN 0.054 nan 8.380 nan 0.000 0.496 174 L N 1.386 122.587 121.223 -0.037 0.000 2.453 174 L HA 0.092 4.432 4.340 0.000 0.000 0.272 174 L C -0.075 176.762 176.870 -0.054 0.000 1.182 174 L CA 0.595 55.423 54.840 -0.021 0.000 0.858 174 L CB 0.436 42.480 42.059 -0.025 0.000 1.120 174 L HN 0.103 nan 8.230 nan 0.000 0.474 175 E N 3.829 124.033 120.200 0.007 0.000 2.336 175 E HA 0.326 4.676 4.350 0.000 0.000 0.267 175 E C -1.307 175.402 176.600 0.181 0.000 0.906 175 E CA -0.610 55.793 56.400 0.006 0.000 0.781 175 E CB 1.527 31.256 29.700 0.048 0.000 1.261 175 E HN 0.288 nan 8.360 nan 0.000 0.436 176 F N 1.236 121.238 119.950 0.087 0.000 2.404 176 F HA 0.185 4.712 4.527 0.000 0.000 0.359 176 F C 0.356 176.233 175.800 0.128 0.000 1.134 176 F CA -0.889 57.191 58.000 0.133 0.000 1.160 176 F CB 0.222 39.315 39.000 0.155 0.000 1.186 176 F HN -0.016 nan 8.300 nan 0.000 0.526 177 V N 3.026 123.128 119.914 0.314 0.000 2.644 177 V HA 0.538 4.658 4.120 0.000 0.000 0.295 177 V C 0.493 176.683 176.094 0.160 0.000 1.053 177 V CA -1.371 61.046 62.300 0.195 0.000 0.987 177 V CB 1.374 33.286 31.823 0.148 0.000 1.006 177 V HN 0.785 nan 8.190 nan 0.000 0.472 178 A N 5.862 128.743 122.820 0.103 0.000 2.526 178 A HA 0.217 4.537 4.320 0.000 0.000 0.267 178 A C 0.384 177.969 177.584 0.003 0.000 1.095 178 A CA 0.180 52.246 52.037 0.049 0.000 0.775 178 A CB -0.369 18.651 19.000 0.035 0.000 1.036 178 A HN 0.908 nan 8.150 nan 0.000 0.510 179 M N 0.000 119.554 119.600 -0.076 0.000 2.572 179 M HA 0.000 4.480 4.480 0.000 0.000 0.227 179 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 179 M CB 0.000 32.278 32.600 -0.536 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411