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 1wr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEEAVRVIE EVLKQGRTAM VEYEAKQVLK AYGLPVPEEK LAKTLDEALE DATA SEQUENCE YAKEIGYPVV LKLMSPQILH KSDAKVVMLN IKNEEELKKK WEEIHENAKK DATA SEQUENCE YRPDAEILGV LVAPMLKPGR EVIIGVTEDP QFGHAIMFGL GGIFVEILKD DATA SEQUENCE VTFRLVPITE KDARKMIQEI KAYPILAGAX XEEPADIDAI VDMLLKVSKL DATA SEQUENCE VDDLKDYIKE MDLNPVFVYN KGEGAVIVDS RIILKPK 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 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.383 55.300 0.139 0.000 0.988 1 M CB 0.000 32.697 32.600 0.161 0.000 1.302 2 K N 2.077 122.456 120.400 -0.034 0.000 2.437 2 K HA -0.047 4.271 4.320 -0.003 0.000 0.277 2 K C 0.949 177.506 176.600 -0.071 0.000 1.073 2 K CA 0.869 57.052 56.287 -0.174 0.000 1.105 2 K CB 0.639 32.839 32.500 -0.500 0.000 0.881 2 K HN 0.563 nan 8.250 nan 0.000 0.475 3 E N 3.502 123.667 120.200 -0.059 0.000 2.070 3 E HA -0.263 4.085 4.350 -0.003 0.000 0.197 3 E C 1.132 177.705 176.600 -0.046 0.000 1.004 3 E CA 1.931 58.308 56.400 -0.038 0.000 0.805 3 E CB -0.152 29.530 29.700 -0.030 0.000 0.744 3 E HN 0.768 nan 8.360 nan 0.000 0.451 4 E N 0.041 120.209 120.200 -0.053 0.000 2.130 4 E HA -0.173 4.176 4.350 -0.003 0.000 0.196 4 E C 1.794 178.373 176.600 -0.035 0.000 0.998 4 E CA 1.731 58.107 56.400 -0.041 0.000 0.806 4 E CB -0.676 28.998 29.700 -0.043 0.000 0.738 4 E HN 0.310 nan 8.360 nan 0.000 0.459 5 A N -0.092 122.714 122.820 -0.023 0.000 1.873 5 A HA -0.106 4.212 4.320 -0.003 0.000 0.215 5 A C 2.523 180.048 177.584 -0.099 0.000 1.186 5 A CA 1.591 53.629 52.037 0.001 0.000 0.616 5 A CB -0.745 18.349 19.000 0.156 0.000 0.823 5 A HN 0.189 nan 8.150 nan 0.000 0.442 6 V N 0.131 119.964 119.914 -0.135 0.000 2.594 6 V HA -0.226 3.892 4.120 -0.003 0.000 0.253 6 V C 2.609 178.585 176.094 -0.196 0.000 1.069 6 V CA 2.106 64.238 62.300 -0.280 0.000 1.082 6 V CB -0.861 30.855 31.823 -0.178 0.000 0.680 6 V HN 0.561 nan 8.190 nan 0.000 0.469 7 R N 0.050 120.488 120.500 -0.103 0.000 2.062 7 R HA -0.113 4.226 4.340 -0.003 0.000 0.231 7 R C 2.279 178.543 176.300 -0.060 0.000 1.136 7 R CA 1.731 57.793 56.100 -0.063 0.000 0.948 7 R CB -0.323 29.957 30.300 -0.034 0.000 0.845 7 R HN 0.426 nan 8.270 nan 0.000 0.430 8 V N 1.537 121.417 119.914 -0.056 0.000 2.343 8 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 8 V C 2.429 178.479 176.094 -0.073 0.000 1.051 8 V CA 1.760 64.034 62.300 -0.043 0.000 1.036 8 V CB -0.435 31.369 31.823 -0.030 0.000 0.654 8 V HN 0.321 nan 8.190 nan 0.000 0.451 9 I N -0.407 120.089 120.570 -0.125 0.000 2.142 9 I HA -0.186 3.982 4.170 -0.003 0.000 0.240 9 I C 2.763 178.815 176.117 -0.108 0.000 1.078 9 I CA 1.408 62.618 61.300 -0.151 0.000 1.343 9 I CB -0.468 37.347 38.000 -0.309 0.000 1.046 9 I HN 0.286 nan 8.210 nan 0.000 0.405 10 E N 0.657 120.783 120.200 -0.123 0.000 2.070 10 E HA -0.308 4.041 4.350 -0.003 0.000 0.197 10 E C 1.954 178.545 176.600 -0.015 0.000 1.004 10 E CA 1.480 57.855 56.400 -0.043 0.000 0.805 10 E CB -0.393 29.288 29.700 -0.031 0.000 0.744 10 E HN 0.515 nan 8.360 nan 0.000 0.451 11 E N 0.427 120.614 120.200 -0.021 0.000 2.070 11 E HA -0.182 4.167 4.350 -0.003 0.000 0.197 11 E C 2.129 178.728 176.600 -0.002 0.000 1.004 11 E CA 1.602 58.000 56.400 -0.003 0.000 0.805 11 E CB 0.124 29.825 29.700 0.002 0.000 0.744 11 E HN 0.028 nan 8.360 nan 0.000 0.451 12 V N 1.015 120.920 119.914 -0.016 0.000 2.307 12 V HA -0.261 3.858 4.120 -0.003 0.000 0.245 12 V C 2.448 178.540 176.094 -0.003 0.000 1.045 12 V CA 1.610 63.899 62.300 -0.018 0.000 1.024 12 V CB -0.454 31.344 31.823 -0.042 0.000 0.651 12 V HN 0.336 nan 8.190 nan 0.000 0.449 13 L N -0.052 121.174 121.223 0.005 0.000 2.083 13 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 13 L C 2.561 179.444 176.870 0.022 0.000 1.083 13 L CA 1.831 56.684 54.840 0.023 0.000 0.752 13 L CB -0.644 41.443 42.059 0.047 0.000 0.899 13 L HN 0.318 nan 8.230 nan 0.000 0.433 14 K N 0.375 120.786 120.400 0.019 0.000 2.211 14 K HA -0.210 4.109 4.320 -0.003 0.000 0.204 14 K C 1.718 178.329 176.600 0.018 0.000 1.047 14 K CA 1.322 57.621 56.287 0.020 0.000 0.935 14 K CB 0.063 32.574 32.500 0.018 0.000 0.728 14 K HN 0.421 nan 8.250 nan 0.000 0.452 15 Q N -0.667 119.142 119.800 0.015 0.000 2.365 15 Q HA 0.095 4.434 4.340 -0.003 0.000 0.203 15 Q C 0.382 176.390 176.000 0.014 0.000 0.929 15 Q CA 0.349 56.161 55.803 0.015 0.000 0.948 15 Q CB 0.706 29.453 28.738 0.015 0.000 1.043 15 Q HN 0.544 nan 8.270 nan 0.000 0.505 16 G N 1.853 110.661 108.800 0.014 0.000 2.249 16 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.273 16 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.273 16 G C -0.191 174.716 174.900 0.010 0.000 1.036 16 G CA 0.172 45.280 45.100 0.013 0.000 0.824 16 G HN 0.211 nan 8.290 nan 0.000 0.504 17 R N -1.169 119.336 120.500 0.007 0.000 2.711 17 R HA 0.656 4.995 4.340 -0.003 0.000 0.284 17 R C 1.476 177.777 176.300 0.002 0.000 0.968 17 R CA -0.017 56.084 56.100 0.002 0.000 0.924 17 R CB 1.252 31.548 30.300 -0.007 0.000 1.162 17 R HN 0.325 nan 8.270 nan 0.000 0.465 18 T N -2.403 112.150 114.554 -0.000 0.000 2.999 18 T HA 0.235 4.584 4.350 -0.003 0.000 0.247 18 T C 0.701 175.396 174.700 -0.008 0.000 1.012 18 T CA -0.071 62.031 62.100 0.003 0.000 1.048 18 T CB 0.466 69.338 68.868 0.007 0.000 1.020 18 T HN 0.491 nan 8.240 nan 0.000 0.478 19 A N 2.534 125.344 122.820 -0.017 0.000 2.289 19 A HA 0.735 5.053 4.320 -0.003 0.000 0.298 19 A C 0.067 177.619 177.584 -0.054 0.000 1.208 19 A CA -0.726 51.293 52.037 -0.030 0.000 0.845 19 A CB -0.050 18.936 19.000 -0.023 0.000 1.125 19 A HN 0.537 nan 8.150 nan 0.000 0.517 20 M N 3.060 122.617 119.600 -0.073 0.000 2.277 20 M HA 0.351 4.829 4.480 -0.003 0.000 0.350 20 M C 0.328 176.538 176.300 -0.150 0.000 1.180 20 M CA -0.667 54.560 55.300 -0.123 0.000 1.103 20 M CB 1.409 33.935 32.600 -0.124 0.000 1.577 20 M HN 0.610 nan 8.290 nan 0.000 0.459 21 V N -0.015 119.760 119.914 -0.232 0.000 3.083 21 V HA 0.193 4.312 4.120 -0.003 0.000 0.306 21 V C 1.128 177.074 176.094 -0.248 0.000 1.077 21 V CA -0.411 61.754 62.300 -0.224 0.000 1.073 21 V CB 0.779 32.454 31.823 -0.246 0.000 1.081 21 V HN 1.046 nan 8.190 nan 0.000 0.474 22 E N 1.290 121.408 120.200 -0.136 0.000 2.086 22 E HA -0.290 4.059 4.350 -0.003 0.000 0.200 22 E C 1.765 178.327 176.600 -0.064 0.000 1.012 22 E CA 2.536 58.888 56.400 -0.081 0.000 0.812 22 E CB -0.339 29.345 29.700 -0.027 0.000 0.743 22 E HN 1.026 nan 8.360 nan 0.000 0.453 23 Y N 0.064 120.340 120.300 -0.040 0.000 2.293 23 Y HA 0.003 4.552 4.550 -0.002 0.000 0.291 23 Y C 1.661 177.542 175.900 -0.031 0.000 1.137 23 Y CA 1.268 59.345 58.100 -0.039 0.000 1.202 23 Y CB -0.511 37.925 38.460 -0.040 0.000 0.990 23 Y HN 0.024 nan 8.280 nan 0.000 0.537 24 E N 1.067 120.902 120.200 -0.607 0.000 2.072 24 E HA -0.069 4.280 4.350 -0.003 0.000 0.190 24 E C 2.483 178.988 176.600 -0.159 0.000 0.982 24 E CA 0.883 57.060 56.400 -0.370 0.000 0.803 24 E CB -0.250 29.165 29.700 -0.475 0.000 0.755 24 E HN 0.586 nan 8.360 nan 0.000 0.453 25 A N 1.978 124.704 122.820 -0.156 0.000 1.877 25 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 25 A C 1.977 179.533 177.584 -0.046 0.000 1.186 25 A CA 1.573 53.557 52.037 -0.089 0.000 0.620 25 A CB -0.357 18.592 19.000 -0.086 0.000 0.822 25 A HN 0.036 nan 8.150 nan 0.000 0.443 26 K N -0.554 119.827 120.400 -0.030 0.000 2.209 26 K HA -0.176 4.142 4.320 -0.003 0.000 0.204 26 K C 2.270 178.882 176.600 0.019 0.000 1.048 26 K CA 1.520 57.806 56.287 -0.001 0.000 0.940 26 K CB -0.169 32.337 32.500 0.010 0.000 0.729 26 K HN 0.624 nan 8.250 nan 0.000 0.451 27 Q N 0.183 119.998 119.800 0.026 0.000 2.079 27 Q HA -0.128 4.211 4.340 -0.003 0.000 0.200 27 Q C 2.123 178.143 176.000 0.034 0.000 0.974 27 Q CA 1.237 57.061 55.803 0.036 0.000 0.840 27 Q CB 0.038 28.805 28.738 0.049 0.000 0.898 27 Q HN 0.109 nan 8.270 nan 0.000 0.430 28 V N 1.130 121.058 119.914 0.024 0.000 2.343 28 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 28 V C 2.178 178.338 176.094 0.111 0.000 1.051 28 V CA 1.511 63.844 62.300 0.055 0.000 1.036 28 V CB -0.539 31.286 31.823 0.004 0.000 0.654 28 V HN 0.354 nan 8.190 nan 0.000 0.451 29 L N -0.481 120.776 121.223 0.057 0.000 2.017 29 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 29 L C 2.604 179.533 176.870 0.098 0.000 1.073 29 L CA 1.803 56.682 54.840 0.064 0.000 0.745 29 L CB -0.753 41.317 42.059 0.018 0.000 0.894 29 L HN 0.273 nan 8.230 nan 0.000 0.432 30 K N 0.301 120.739 120.400 0.063 0.000 2.097 30 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 30 K C 2.151 178.777 176.600 0.043 0.000 1.049 30 K CA 1.292 57.607 56.287 0.047 0.000 0.933 30 K CB -0.274 32.241 32.500 0.025 0.000 0.717 30 K HN 0.285 nan 8.250 nan 0.000 0.442 31 A N 0.182 123.033 122.820 0.052 0.000 2.131 31 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 31 A C 1.090 178.582 177.584 -0.152 0.000 1.158 31 A CA 1.191 53.209 52.037 -0.031 0.000 0.665 31 A CB -0.391 18.603 19.000 -0.010 0.000 0.795 31 A HN 0.347 nan 8.150 nan 0.000 0.460 32 Y N -1.290 119.002 120.300 -0.014 0.000 2.636 32 Y HA 0.382 4.930 4.550 -0.003 0.000 0.260 32 Y C 1.631 177.526 175.900 -0.008 0.000 1.177 32 Y CA 0.165 58.258 58.100 -0.011 0.000 1.209 32 Y CB 0.364 38.816 38.460 -0.014 0.000 1.166 32 Y HN 0.399 nan 8.280 nan 0.000 0.531 33 G N 0.728 109.571 108.800 0.072 0.000 2.155 33 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.257 33 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.257 33 G C 0.187 175.120 174.900 0.056 0.000 0.983 33 G CA 0.067 45.195 45.100 0.047 0.000 0.676 33 G HN 0.285 nan 8.290 nan 0.000 0.528 34 L N 1.615 122.881 121.223 0.070 0.000 2.467 34 L HA 0.297 4.635 4.340 -0.003 0.000 0.270 34 L C -0.980 175.911 176.870 0.035 0.000 1.205 34 L CA -1.430 53.439 54.840 0.049 0.000 0.828 34 L CB 0.399 42.484 42.059 0.043 0.000 1.101 34 L HN 0.003 nan 8.230 nan 0.000 0.479 35 P HA 0.069 nan 4.420 nan 0.000 0.263 35 P C -0.934 176.378 177.300 0.021 0.000 1.601 35 P CA 0.053 63.172 63.100 0.031 0.000 1.161 35 P CB 0.192 31.916 31.700 0.040 0.000 1.730 36 V N 6.444 126.369 119.914 0.019 0.000 2.378 36 V HA 0.309 4.427 4.120 -0.003 0.000 0.288 36 V C -1.458 174.644 176.094 0.013 0.000 1.016 36 V CA -1.808 60.497 62.300 0.008 0.000 0.840 36 V CB 1.669 33.495 31.823 0.005 0.000 0.994 36 V HN 0.433 nan 8.190 nan 0.000 0.431 37 P HA 0.195 nan 4.420 nan 0.000 0.272 37 P C -0.437 176.863 177.300 0.000 0.000 1.240 37 P CA -0.406 62.705 63.100 0.019 0.000 0.791 37 P CB 0.962 32.682 31.700 0.033 0.000 0.978 38 E N 0.872 121.069 120.200 -0.004 0.000 2.417 38 E HA 0.044 4.392 4.350 -0.003 0.000 0.261 38 E C -0.647 175.927 176.600 -0.044 0.000 1.000 38 E CA 0.721 57.106 56.400 -0.025 0.000 0.919 38 E CB 0.062 29.748 29.700 -0.023 0.000 0.955 38 E HN 0.267 nan 8.360 nan 0.000 0.455 39 E N 2.955 123.112 120.200 -0.072 0.000 2.356 39 E HA 0.405 4.753 4.350 -0.003 0.000 0.275 39 E C -1.113 175.373 176.600 -0.190 0.000 0.904 39 E CA -1.062 55.278 56.400 -0.101 0.000 0.757 39 E CB 1.646 31.310 29.700 -0.060 0.000 1.232 39 E HN 0.169 nan 8.360 nan 0.000 0.442 40 K N 1.131 121.352 120.400 -0.297 0.000 2.259 40 K HA 0.448 4.766 4.320 -0.003 0.000 0.252 40 K C -1.343 174.988 176.600 -0.449 0.000 0.936 40 K CA -0.796 55.140 56.287 -0.584 0.000 0.810 40 K CB 1.376 33.087 32.500 -1.315 0.000 1.143 40 K HN 0.228 nan 8.250 nan 0.000 0.427 41 L N 2.590 123.564 121.223 -0.416 0.000 2.259 41 L HA 0.538 4.876 4.340 -0.003 0.000 0.288 41 L C -0.782 176.090 176.870 0.003 0.000 1.051 41 L CA -0.237 54.462 54.840 -0.234 0.000 0.824 41 L CB 0.341 42.147 42.059 -0.420 0.000 1.206 41 L HN 0.730 nan 8.230 nan 0.000 0.429 42 A N 4.690 127.630 122.820 0.200 0.000 2.328 42 A HA 0.481 4.799 4.320 -0.003 0.000 0.284 42 A C 0.737 178.514 177.584 0.321 0.000 1.160 42 A CA -0.466 51.816 52.037 0.408 0.000 0.818 42 A CB 0.402 19.701 19.000 0.498 0.000 1.087 42 A HN 0.702 nan 8.150 nan 0.000 0.504 43 K N 0.680 121.234 120.400 0.256 0.000 2.352 43 K HA 0.096 4.415 4.320 -0.003 0.000 0.194 43 K C 0.600 177.373 176.600 0.289 0.000 1.038 43 K CA 1.264 57.686 56.287 0.225 0.000 1.023 43 K CB 0.224 32.800 32.500 0.126 0.000 0.840 43 K HN 0.915 nan 8.250 nan 0.000 0.519 44 T N -2.754 111.922 114.554 0.204 0.000 2.841 44 T HA 0.293 4.642 4.350 -0.003 0.000 0.296 44 T C 0.732 175.122 174.700 -0.517 0.000 1.166 44 T CA -0.864 61.231 62.100 -0.009 0.000 1.007 44 T CB 1.232 70.047 68.868 -0.089 0.000 1.253 44 T HN -0.131 nan 8.240 nan 0.000 0.511 45 L N 0.709 121.296 121.223 -1.060 0.000 2.093 45 L HA 0.085 4.423 4.340 -0.003 0.000 0.208 45 L C 1.906 178.402 176.870 -0.624 0.000 1.085 45 L CA 1.968 55.945 54.840 -1.439 0.000 0.755 45 L CB -1.109 40.137 42.059 -1.355 0.000 0.904 45 L HN 0.760 nan 8.230 nan 0.000 0.435 46 D N -0.168 119.987 120.400 -0.408 0.000 2.097 46 D HA -0.210 4.428 4.640 -0.003 0.000 0.195 46 D C 2.028 178.176 176.300 -0.255 0.000 0.989 46 D CA 1.548 55.390 54.000 -0.263 0.000 0.827 46 D CB 0.049 40.731 40.800 -0.196 0.000 0.966 46 D HN 0.545 nan 8.370 nan 0.000 0.456 47 E N 0.559 120.603 120.200 -0.261 0.000 2.085 47 E HA -0.154 4.195 4.350 -0.003 0.000 0.194 47 E C 2.118 178.531 176.600 -0.313 0.000 0.994 47 E CA 0.960 57.159 56.400 -0.335 0.000 0.801 47 E CB -0.031 29.556 29.700 -0.188 0.000 0.743 47 E HN 0.175 nan 8.360 nan 0.000 0.453 48 A N 1.102 123.866 122.820 -0.094 0.000 1.902 48 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 48 A C 2.180 179.775 177.584 0.019 0.000 1.181 48 A CA 1.072 53.171 52.037 0.102 0.000 0.623 48 A CB -0.641 18.476 19.000 0.195 0.000 0.818 48 A HN 0.145 nan 8.150 nan 0.000 0.443 49 L N -0.733 120.446 121.223 -0.073 0.000 2.083 49 L HA -0.225 4.113 4.340 -0.003 0.000 0.209 49 L C 2.629 179.482 176.870 -0.029 0.000 1.083 49 L CA 1.695 56.525 54.840 -0.017 0.000 0.752 49 L CB -0.647 41.380 42.059 -0.052 0.000 0.899 49 L HN 0.498 nan 8.230 nan 0.000 0.433 50 E N -0.628 119.492 120.200 -0.133 0.000 2.031 50 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 50 E C 2.186 178.739 176.600 -0.078 0.000 0.994 50 E CA 1.382 57.689 56.400 -0.156 0.000 0.800 50 E CB -0.201 29.310 29.700 -0.315 0.000 0.752 50 E HN 0.397 nan 8.360 nan 0.000 0.447 51 Y N 0.722 121.002 120.300 -0.033 0.000 2.207 51 Y HA -0.183 4.365 4.550 -0.002 0.000 0.287 51 Y C 2.352 178.197 175.900 -0.092 0.000 1.156 51 Y CA 0.809 58.882 58.100 -0.045 0.000 1.182 51 Y CB -0.961 37.480 38.460 -0.031 0.000 0.979 51 Y HN 0.060 nan 8.280 nan 0.000 0.521 52 A N 0.285 123.113 122.820 0.013 0.000 1.877 52 A HA -0.218 4.101 4.320 -0.003 0.000 0.216 52 A C 2.282 179.711 177.584 -0.258 0.000 1.186 52 A CA 1.881 53.753 52.037 -0.275 0.000 0.620 52 A CB -0.562 18.163 19.000 -0.459 0.000 0.822 52 A HN 0.393 nan 8.150 nan 0.000 0.443 53 K N -0.631 119.749 120.400 -0.034 0.000 2.097 53 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 53 K C 2.077 178.701 176.600 0.041 0.000 1.049 53 K CA 1.492 57.826 56.287 0.078 0.000 0.933 53 K CB -0.137 32.422 32.500 0.100 0.000 0.717 53 K HN 0.656 nan 8.250 nan 0.000 0.442 54 E N 0.905 121.127 120.200 0.037 0.000 2.017 54 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 54 E C 1.994 178.611 176.600 0.029 0.000 0.997 54 E CA 1.519 57.950 56.400 0.051 0.000 0.804 54 E CB -0.045 29.719 29.700 0.108 0.000 0.757 54 E HN 0.405 nan 8.360 nan 0.000 0.448 55 I N -2.717 117.856 120.570 0.005 0.000 3.251 55 I HA 0.242 4.411 4.170 -0.003 0.000 0.277 55 I C 0.744 176.848 176.117 -0.022 0.000 1.268 55 I CA 0.540 61.832 61.300 -0.013 0.000 1.449 55 I CB -0.148 37.834 38.000 -0.030 0.000 1.083 55 I HN 0.108 nan 8.210 nan 0.000 0.464 56 G N 0.946 109.722 108.800 -0.040 0.000 2.879 56 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.686 56 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.686 56 G C -0.812 174.071 174.900 -0.029 0.000 1.115 56 G CA -0.687 44.417 45.100 0.007 0.000 0.770 56 G HN 0.314 nan 8.290 nan 0.000 0.601 57 Y N 2.438 122.760 120.300 0.036 0.000 2.314 57 Y HA 0.509 5.057 4.550 -0.003 0.000 0.334 57 Y C -0.407 175.512 175.900 0.032 0.000 1.266 57 Y CA -0.604 57.518 58.100 0.037 0.000 1.391 57 Y CB 0.532 39.011 38.460 0.032 0.000 1.306 57 Y HN 0.595 nan 8.280 nan 0.000 0.558 58 P HA 0.306 nan 4.420 nan 0.000 0.277 58 P C -1.048 176.303 177.300 0.086 0.000 1.240 58 P CA -0.294 62.933 63.100 0.211 0.000 0.798 58 P CB 1.551 33.340 31.700 0.149 0.000 0.979 59 V N -0.529 119.420 119.914 0.058 0.000 3.155 59 V HA 0.704 4.822 4.120 -0.003 0.000 0.313 59 V C -0.604 175.513 176.094 0.038 0.000 1.162 59 V CA -0.926 61.367 62.300 -0.013 0.000 1.048 59 V CB 1.810 33.549 31.823 -0.140 0.000 1.092 59 V HN 0.292 nan 8.190 nan 0.000 0.447 60 V N 1.849 121.778 119.914 0.025 0.000 2.628 60 V HA 0.556 4.675 4.120 -0.003 0.000 0.306 60 V C -0.366 175.747 176.094 0.032 0.000 1.045 60 V CA -0.506 61.814 62.300 0.034 0.000 0.905 60 V CB 1.572 33.410 31.823 0.024 0.000 0.997 60 V HN 0.779 nan 8.190 nan 0.000 0.436 61 L N 4.695 125.939 121.223 0.036 0.000 2.341 61 L HA 0.644 4.982 4.340 -0.003 0.000 0.278 61 L C -0.430 176.427 176.870 -0.022 0.000 1.005 61 L CA -0.624 54.234 54.840 0.031 0.000 0.818 61 L CB 1.889 43.989 42.059 0.068 0.000 1.259 61 L HN 0.559 nan 8.230 nan 0.000 0.418 62 K N 4.586 124.960 120.400 -0.044 0.000 2.613 62 K HA 0.392 4.710 4.320 -0.003 0.000 0.248 62 K C -1.019 175.514 176.600 -0.112 0.000 0.959 62 K CA -0.662 55.581 56.287 -0.074 0.000 0.855 62 K CB 2.863 35.337 32.500 -0.044 0.000 1.143 62 K HN 0.437 nan 8.250 nan 0.000 0.437 63 L N 3.863 124.976 121.223 -0.183 0.000 2.455 63 L HA 0.205 4.543 4.340 -0.003 0.000 0.272 63 L C -0.532 176.255 176.870 -0.138 0.000 1.174 63 L CA 0.057 54.752 54.840 -0.242 0.000 0.869 63 L CB 0.369 42.213 42.059 -0.359 0.000 1.130 63 L HN 0.507 nan 8.230 nan 0.000 0.474 64 M N 5.029 124.580 119.600 -0.082 0.000 2.129 64 M HA 0.319 4.798 4.480 -0.003 0.000 0.348 64 M C -0.394 175.905 176.300 -0.001 0.000 1.116 64 M CA 0.058 55.366 55.300 0.013 0.000 1.022 64 M CB 0.810 33.513 32.600 0.172 0.000 1.599 64 M HN 0.641 nan 8.290 nan 0.000 0.449 65 S N 4.295 119.986 115.700 -0.014 0.000 2.592 65 S HA 0.511 4.979 4.470 -0.003 0.000 0.275 65 S C -2.358 172.238 174.600 -0.006 0.000 1.169 65 S CA -0.831 57.365 58.200 -0.007 0.000 0.958 65 S CB 1.825 65.010 63.200 -0.024 0.000 1.095 65 S HN 0.365 nan 8.310 nan 0.000 0.471 66 P HA -0.021 nan 4.420 nan 0.000 0.222 66 P C 0.721 178.029 177.300 0.013 0.000 1.147 66 P CA 0.968 64.065 63.100 -0.005 0.000 0.790 66 P CB 0.197 31.896 31.700 -0.002 0.000 0.780 67 Q N -1.211 118.607 119.800 0.029 0.000 2.424 67 Q HA 0.172 4.510 4.340 -0.003 0.000 0.204 67 Q C 0.618 176.682 176.000 0.107 0.000 0.933 67 Q CA 0.558 56.396 55.803 0.059 0.000 0.929 67 Q CB -0.032 28.742 28.738 0.059 0.000 1.037 67 Q HN 0.293 nan 8.270 nan 0.000 0.511 68 I N 0.831 121.438 120.570 0.062 0.000 2.697 68 I HA 0.138 4.307 4.170 -0.003 0.000 0.279 68 I C 0.231 176.339 176.117 -0.014 0.000 1.171 68 I CA -0.067 61.252 61.300 0.033 0.000 1.135 68 I CB 0.622 38.578 38.000 -0.073 0.000 1.445 68 I HN 0.049 nan 8.210 nan 0.000 0.541 69 L N 1.934 123.177 121.223 0.033 0.000 2.131 69 L HA 0.009 4.347 4.340 -0.003 0.000 0.206 69 L C 1.514 178.411 176.870 0.045 0.000 1.087 69 L CA 0.812 55.662 54.840 0.016 0.000 0.767 69 L CB -0.251 41.818 42.059 0.017 0.000 0.917 69 L HN 0.547 nan 8.230 nan 0.000 0.441 70 H N 1.318 120.351 119.070 -0.061 0.000 2.923 70 H HA 0.075 4.629 4.556 -0.003 0.000 0.251 70 H C 0.858 176.085 175.328 -0.170 0.000 1.741 70 H CA -0.388 55.612 56.048 -0.081 0.000 1.387 70 H CB 0.308 30.055 29.762 -0.026 0.000 1.740 70 H HN 0.159 nan 8.280 nan 0.000 0.544 71 K N 0.886 121.266 120.400 -0.032 0.000 2.074 71 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 71 K C 2.327 178.789 176.600 -0.230 0.000 1.048 71 K CA 1.782 57.973 56.287 -0.161 0.000 0.926 71 K CB 0.054 32.495 32.500 -0.098 0.000 0.713 71 K HN 0.518 nan 8.250 nan 0.000 0.444 72 S N 1.131 116.731 115.700 -0.168 0.000 2.382 72 S HA -0.211 4.257 4.470 -0.003 0.000 0.228 72 S C 1.795 176.173 174.600 -0.370 0.000 1.027 72 S CA 1.739 59.817 58.200 -0.203 0.000 0.991 72 S CB -0.320 62.833 63.200 -0.078 0.000 0.823 72 S HN 0.247 nan 8.310 nan 0.000 0.469 73 D N 2.200 122.148 120.400 -0.754 0.000 2.117 73 D HA 0.034 4.672 4.640 -0.003 0.000 0.197 73 D C 1.946 177.999 176.300 -0.412 0.000 0.987 73 D CA 1.459 55.062 54.000 -0.660 0.000 0.829 73 D CB -0.486 39.750 40.800 -0.940 0.000 0.961 73 D HN 0.533 nan 8.370 nan 0.000 0.460 74 A N -0.413 122.011 122.820 -0.659 0.000 2.169 74 A HA 0.105 4.423 4.320 -0.003 0.000 0.212 74 A C 0.673 178.047 177.584 -0.349 0.000 1.153 74 A CA 0.530 52.105 52.037 -0.771 0.000 0.756 74 A CB -0.219 17.969 19.000 -1.354 0.000 0.813 74 A HN 0.264 nan 8.150 nan 0.000 0.471 75 K N -1.688 118.545 120.400 -0.277 0.000 3.162 75 K HA -0.128 4.190 4.320 -0.003 0.000 0.268 75 K C 0.301 176.805 176.600 -0.161 0.000 1.062 75 K CA 0.568 56.753 56.287 -0.170 0.000 0.769 75 K CB -2.254 30.181 32.500 -0.108 0.000 1.274 75 K HN 0.810 nan 8.250 nan 0.000 0.478 76 V N -3.062 116.733 119.914 -0.198 0.000 3.271 76 V HA 0.301 4.419 4.120 -0.003 0.000 0.327 76 V C 0.317 176.319 176.094 -0.153 0.000 1.389 76 V CA -0.411 61.774 62.300 -0.192 0.000 1.156 76 V CB 1.025 32.705 31.823 -0.240 0.000 1.103 76 V HN 0.049 nan 8.190 nan 0.000 0.453 77 V N 3.087 122.932 119.914 -0.115 0.000 2.444 77 V HA 0.630 4.748 4.120 -0.003 0.000 0.294 77 V C -0.289 175.778 176.094 -0.045 0.000 1.022 77 V CA -0.276 61.979 62.300 -0.076 0.000 0.850 77 V CB 1.735 33.520 31.823 -0.064 0.000 0.992 77 V HN 0.360 nan 8.190 nan 0.000 0.426 78 M N 6.120 125.707 119.600 -0.021 0.000 2.243 78 M HA 0.591 5.069 4.480 -0.003 0.000 0.324 78 M C -0.683 175.633 176.300 0.027 0.000 1.031 78 M CA -0.272 55.032 55.300 0.007 0.000 0.949 78 M CB 1.722 34.336 32.600 0.023 0.000 1.615 78 M HN 0.393 nan 8.290 nan 0.000 0.430 79 L N 1.621 122.863 121.223 0.032 0.000 2.365 79 L HA 0.474 4.812 4.340 -0.003 0.000 0.267 79 L C 0.866 177.772 176.870 0.060 0.000 1.033 79 L CA -0.879 53.988 54.840 0.045 0.000 0.802 79 L CB 0.527 42.611 42.059 0.042 0.000 1.267 79 L HN 0.814 nan 8.230 nan 0.000 0.457 80 N N 0.862 119.603 118.700 0.068 0.000 2.698 80 N HA -0.217 4.521 4.740 -0.003 0.000 0.258 80 N C -0.673 174.897 175.510 0.099 0.000 0.978 80 N CA 0.186 53.283 53.050 0.079 0.000 0.777 80 N CB -0.880 37.645 38.487 0.063 0.000 0.907 80 N HN 0.416 nan 8.380 nan 0.000 0.543 81 I N 0.991 121.639 120.570 0.130 0.000 2.421 81 I HA -0.033 4.135 4.170 -0.003 0.000 0.291 81 I C 1.462 177.739 176.117 0.266 0.000 1.089 81 I CA -0.068 61.339 61.300 0.178 0.000 1.354 81 I CB 0.789 38.913 38.000 0.207 0.000 1.413 81 I HN 0.264 nan 8.210 nan 0.000 0.513 82 K N 4.637 125.132 120.400 0.158 0.000 2.305 82 K HA 0.009 4.328 4.320 -0.003 0.000 0.199 82 K C 0.078 176.587 176.600 -0.150 0.000 1.047 82 K CA 0.580 56.925 56.287 0.096 0.000 0.976 82 K CB -0.080 32.436 32.500 0.027 0.000 0.765 82 K HN 0.756 nan 8.250 nan 0.000 0.474 83 N N -1.583 116.966 118.700 -0.251 0.000 3.039 83 N HA -0.013 4.725 4.740 -0.003 0.000 0.257 83 N C 0.122 175.411 175.510 -0.370 0.000 1.497 83 N CA -0.816 51.827 53.050 -0.678 0.000 0.861 83 N CB 0.731 39.005 38.487 -0.355 0.000 1.479 83 N HN -0.154 nan 8.380 nan 0.000 0.547 84 E N -0.550 119.449 120.200 -0.335 0.000 2.110 84 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 84 E C 0.497 177.101 176.600 0.006 0.000 0.988 84 E CA 1.503 57.885 56.400 -0.031 0.000 0.804 84 E CB 0.057 29.736 29.700 -0.035 0.000 0.745 84 E HN 0.597 nan 8.360 nan 0.000 0.458 85 E N 0.636 120.817 120.200 -0.032 0.000 2.072 85 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 85 E C 1.833 178.451 176.600 0.029 0.000 0.985 85 E CA 1.423 57.820 56.400 -0.005 0.000 0.801 85 E CB -0.178 29.510 29.700 -0.020 0.000 0.750 85 E HN 0.395 nan 8.360 nan 0.000 0.452 86 E N 0.444 120.663 120.200 0.032 0.000 2.150 86 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 86 E C 2.003 178.675 176.600 0.120 0.000 0.985 86 E CA 0.579 57.019 56.400 0.066 0.000 0.814 86 E CB -0.107 29.628 29.700 0.058 0.000 0.752 86 E HN 0.287 nan 8.360 nan 0.000 0.466 87 L N 0.653 121.972 121.223 0.160 0.000 2.093 87 L HA -0.145 4.194 4.340 -0.003 0.000 0.208 87 L C 2.153 179.150 176.870 0.212 0.000 1.085 87 L CA 1.344 56.316 54.840 0.220 0.000 0.755 87 L CB -0.084 42.145 42.059 0.283 0.000 0.904 87 L HN 0.054 nan 8.230 nan 0.000 0.435 88 K N 0.099 120.579 120.400 0.134 0.000 2.097 88 K HA -0.202 4.116 4.320 -0.003 0.000 0.205 88 K C 2.066 178.762 176.600 0.160 0.000 1.050 88 K CA 1.788 58.135 56.287 0.101 0.000 0.938 88 K CB -0.063 32.451 32.500 0.024 0.000 0.718 88 K HN 0.464 nan 8.250 nan 0.000 0.442 89 K N 0.517 120.998 120.400 0.134 0.000 2.116 89 K HA -0.012 4.307 4.320 -0.003 0.000 0.203 89 K C 1.658 178.350 176.600 0.153 0.000 1.052 89 K CA 0.785 57.146 56.287 0.125 0.000 0.952 89 K CB 0.113 32.662 32.500 0.081 0.000 0.729 89 K HN -0.176 nan 8.250 nan 0.000 0.446 90 K N 0.664 121.163 120.400 0.166 0.000 2.217 90 K HA -0.106 4.212 4.320 -0.003 0.000 0.202 90 K C 1.746 178.462 176.600 0.194 0.000 1.051 90 K CA 0.802 57.177 56.287 0.148 0.000 0.952 90 K CB -0.366 32.212 32.500 0.131 0.000 0.736 90 K HN 0.470 nan 8.250 nan 0.000 0.453 91 W N 2.591 123.947 121.300 0.093 0.000 2.381 91 W HA -0.138 4.521 4.660 -0.001 0.000 0.301 91 W C 1.224 177.857 176.519 0.191 0.000 1.205 91 W CA 1.315 58.746 57.345 0.143 0.000 1.285 91 W CB 0.061 29.582 29.460 0.102 0.000 1.133 91 W HN 0.161 nan 8.180 nan 0.000 0.521 92 E N 0.243 120.667 120.200 0.374 0.000 2.072 92 E HA -0.207 4.142 4.350 -0.003 0.000 0.191 92 E C 2.024 178.710 176.600 0.143 0.000 0.985 92 E CA 1.378 57.925 56.400 0.245 0.000 0.801 92 E CB -0.325 29.486 29.700 0.185 0.000 0.750 92 E HN 0.359 nan 8.360 nan 0.000 0.452 93 E N 0.864 121.129 120.200 0.108 0.000 2.023 93 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 93 E C 2.436 179.042 176.600 0.011 0.000 1.003 93 E CA 1.568 58.001 56.400 0.055 0.000 0.809 93 E CB -0.377 29.349 29.700 0.044 0.000 0.755 93 E HN 0.405 nan 8.360 nan 0.000 0.449 94 I N -1.146 119.403 120.570 -0.036 0.000 2.335 94 I HA -0.258 3.910 4.170 -0.003 0.000 0.251 94 I C 1.963 177.962 176.117 -0.197 0.000 1.129 94 I CA 1.663 62.877 61.300 -0.143 0.000 1.402 94 I CB -0.585 37.276 38.000 -0.231 0.000 1.069 94 I HN 0.037 nan 8.210 nan 0.000 0.424 95 H N 1.234 120.195 119.070 -0.181 0.000 2.395 95 H HA -0.032 4.523 4.556 -0.003 0.000 0.299 95 H C 2.180 177.473 175.328 -0.059 0.000 1.070 95 H CA 1.846 57.807 56.048 -0.145 0.000 1.356 95 H CB 0.005 29.678 29.762 -0.148 0.000 1.401 95 H HN 0.500 nan 8.280 nan 0.000 0.524 96 E N 0.200 120.447 120.200 0.078 0.000 2.047 96 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 96 E C 1.731 178.348 176.600 0.028 0.000 0.987 96 E CA 0.965 57.398 56.400 0.055 0.000 0.799 96 E CB 0.044 29.774 29.700 0.050 0.000 0.752 96 E HN 0.451 nan 8.360 nan 0.000 0.449 97 N N 0.986 119.686 118.700 -0.001 0.000 2.166 97 N HA -0.134 4.605 4.740 -0.003 0.000 0.186 97 N C 1.608 177.117 175.510 -0.002 0.000 1.019 97 N CA 1.315 54.358 53.050 -0.012 0.000 0.856 97 N CB -0.336 38.118 38.487 -0.055 0.000 0.993 97 N HN 0.156 nan 8.380 nan 0.000 0.426 98 A N 0.457 123.252 122.820 -0.041 0.000 1.968 98 A HA -0.054 4.265 4.320 -0.003 0.000 0.217 98 A C 2.182 179.799 177.584 0.055 0.000 1.169 98 A CA 1.231 53.254 52.037 -0.023 0.000 0.638 98 A CB -0.259 18.671 19.000 -0.117 0.000 0.812 98 A HN 0.095 nan 8.150 nan 0.000 0.446 99 K N 0.507 120.934 120.400 0.044 0.000 2.097 99 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 99 K C 1.818 178.452 176.600 0.057 0.000 1.050 99 K CA 1.679 57.997 56.287 0.053 0.000 0.938 99 K CB -0.160 32.371 32.500 0.052 0.000 0.718 99 K HN 0.510 nan 8.250 nan 0.000 0.442 100 K N -1.439 119.000 120.400 0.064 0.000 2.155 100 K HA -0.120 4.198 4.320 -0.003 0.000 0.203 100 K C 2.010 178.655 176.600 0.076 0.000 1.052 100 K CA 1.144 57.465 56.287 0.058 0.000 0.948 100 K CB -0.211 32.322 32.500 0.055 0.000 0.728 100 K HN 0.138 nan 8.250 nan 0.000 0.448 101 Y N 0.919 121.203 120.300 -0.026 0.000 2.153 101 Y HA -0.024 4.524 4.550 -0.003 0.000 0.289 101 Y C 0.367 176.253 175.900 -0.022 0.000 1.127 101 Y CA 1.142 59.224 58.100 -0.030 0.000 1.131 101 Y CB 0.661 39.095 38.460 -0.045 0.000 0.995 101 Y HN -0.231 nan 8.280 nan 0.000 0.505 102 R N 0.085 120.655 120.500 0.117 0.000 2.850 102 R HA 0.197 4.535 4.340 -0.003 0.000 0.266 102 R C -2.417 173.910 176.300 0.045 0.000 1.782 102 R CA -1.726 54.396 56.100 0.036 0.000 1.310 102 R CB 0.688 31.045 30.300 0.095 0.000 1.337 102 R HN 0.126 nan 8.270 nan 0.000 0.546 103 P HA -0.139 nan 4.420 nan 0.000 0.223 103 P C 0.373 177.689 177.300 0.026 0.000 1.144 103 P CA 1.160 64.276 63.100 0.027 0.000 0.783 103 P CB 0.365 32.075 31.700 0.016 0.000 0.771 104 D N -0.985 119.427 120.400 0.020 0.000 2.342 104 D HA 0.131 4.769 4.640 -0.003 0.000 0.221 104 D C 0.477 176.793 176.300 0.027 0.000 1.101 104 D CA -0.394 53.619 54.000 0.021 0.000 0.837 104 D CB -0.282 40.525 40.800 0.012 0.000 0.938 104 D HN -0.027 nan 8.370 nan 0.000 0.508 105 A N 1.060 123.900 122.820 0.034 0.000 2.511 105 A HA 0.120 4.438 4.320 -0.003 0.000 0.242 105 A C 0.333 177.937 177.584 0.032 0.000 1.069 105 A CA -0.282 51.777 52.037 0.036 0.000 0.763 105 A CB 0.129 19.155 19.000 0.044 0.000 1.001 105 A HN 0.318 nan 8.150 nan 0.000 0.498 106 E N 2.477 122.696 120.200 0.031 0.000 2.223 106 E HA 0.316 4.664 4.350 -0.003 0.000 0.282 106 E C -0.831 175.789 176.600 0.033 0.000 1.046 106 E CA -0.562 55.859 56.400 0.035 0.000 0.857 106 E CB 0.380 30.101 29.700 0.035 0.000 1.055 106 E HN 0.463 nan 8.360 nan 0.000 0.409 107 I N 7.091 127.686 120.570 0.041 0.000 2.297 107 I HA 0.048 4.216 4.170 -0.003 0.000 0.291 107 I C 0.965 177.118 176.117 0.060 0.000 1.033 107 I CA -0.134 61.184 61.300 0.030 0.000 1.253 107 I CB 0.914 38.938 38.000 0.041 0.000 1.396 107 I HN 0.813 nan 8.210 nan 0.000 0.476 108 L N 5.405 126.670 121.223 0.070 0.000 2.418 108 L HA 0.254 4.592 4.340 -0.003 0.000 0.218 108 L C 1.116 178.039 176.870 0.089 0.000 1.125 108 L CA 0.303 55.211 54.840 0.113 0.000 0.835 108 L CB -0.108 42.078 42.059 0.213 0.000 0.953 108 L HN 0.892 nan 8.230 nan 0.000 0.454 109 G N -0.802 108.034 108.800 0.060 0.000 2.357 109 G HA2 0.114 4.072 3.960 -0.003 0.000 0.289 109 G HA3 0.114 4.072 3.960 -0.003 0.000 0.289 109 G C -1.695 173.195 174.900 -0.017 0.000 1.302 109 G CA -0.753 44.382 45.100 0.058 0.000 0.936 109 G HN -0.290 nan 8.290 nan 0.000 0.513 110 V N 0.453 120.376 119.914 0.016 0.000 2.531 110 V HA 0.610 4.728 4.120 -0.003 0.000 0.301 110 V C -0.246 175.868 176.094 0.034 0.000 1.034 110 V CA -0.743 61.529 62.300 -0.047 0.000 0.865 110 V CB 1.497 33.222 31.823 -0.164 0.000 0.995 110 V HN 0.851 nan 8.190 nan 0.000 0.424 111 L N 6.239 127.463 121.223 0.001 0.000 2.319 111 L HA 0.453 4.792 4.340 -0.003 0.000 0.280 111 L C -0.161 176.717 176.870 0.013 0.000 1.099 111 L CA 0.452 55.290 54.840 -0.003 0.000 0.828 111 L CB 1.341 43.406 42.059 0.011 0.000 1.150 111 L HN 0.483 nan 8.230 nan 0.000 0.442 112 V N 5.909 125.824 119.914 0.003 0.000 2.328 112 V HA 0.818 4.937 4.120 -0.003 0.000 0.278 112 V C 0.332 176.407 176.094 -0.033 0.000 1.021 112 V CA -0.237 62.074 62.300 0.019 0.000 0.838 112 V CB 0.588 32.453 31.823 0.070 0.000 0.999 112 V HN 0.965 nan 8.190 nan 0.000 0.447 113 A N 7.874 130.681 122.820 -0.020 0.000 2.437 113 A HA 1.055 5.374 4.320 -0.003 0.000 0.292 113 A C -2.920 174.655 177.584 -0.015 0.000 1.173 113 A CA -1.870 50.152 52.037 -0.024 0.000 0.785 113 A CB 2.183 21.174 19.000 -0.015 0.000 1.351 113 A HN 0.568 nan 8.150 nan 0.000 0.431 114 P HA 0.321 nan 4.420 nan 0.000 0.281 114 P C -0.869 176.457 177.300 0.044 0.000 1.264 114 P CA -0.394 62.714 63.100 0.013 0.000 0.824 114 P CB 0.794 32.505 31.700 0.019 0.000 1.092 115 M N 2.116 121.750 119.600 0.057 0.000 2.319 115 M HA 0.234 4.712 4.480 -0.003 0.000 0.343 115 M C 0.137 176.503 176.300 0.110 0.000 1.364 115 M CA -0.197 55.153 55.300 0.084 0.000 1.292 115 M CB -0.998 31.648 32.600 0.077 0.000 1.432 115 M HN 0.281 nan 8.290 nan 0.000 0.448 116 L N 2.973 124.294 121.223 0.164 0.000 2.439 116 L HA 0.193 4.531 4.340 -0.003 0.000 0.269 116 L C 1.092 178.110 176.870 0.247 0.000 1.179 116 L CA -0.128 54.851 54.840 0.232 0.000 0.828 116 L CB 0.344 42.595 42.059 0.320 0.000 1.106 116 L HN 0.529 nan 8.230 nan 0.000 0.467 117 K N 5.007 125.530 120.400 0.205 0.000 2.416 117 K HA 0.153 4.471 4.320 -0.003 0.000 0.283 117 K C -2.171 174.524 176.600 0.158 0.000 1.037 117 K CA -1.344 55.013 56.287 0.117 0.000 0.995 117 K CB 0.662 33.151 32.500 -0.019 0.000 0.938 117 K HN 0.273 nan 8.250 nan 0.000 0.475 118 P HA 0.107 nan 4.420 nan 0.000 0.269 118 P C -0.321 176.791 177.300 -0.314 0.000 1.215 118 P CA -0.198 62.557 63.100 -0.575 0.000 0.780 118 P CB 1.107 32.559 31.700 -0.413 0.000 0.898 119 G N 0.734 109.148 108.800 -0.644 0.000 2.749 119 G HA2 0.450 4.409 3.960 -0.003 0.000 0.300 119 G HA3 0.450 4.409 3.960 -0.003 0.000 0.300 119 G C -1.145 173.623 174.900 -0.220 0.000 1.352 119 G CA -0.866 44.098 45.100 -0.228 0.000 0.789 119 G HN 0.499 nan 8.290 nan 0.000 0.509 120 R N 1.071 121.522 120.500 -0.082 0.000 2.458 120 R HA 0.209 4.547 4.340 -0.003 0.000 0.303 120 R C 0.058 176.392 176.300 0.057 0.000 1.013 120 R CA 0.229 56.319 56.100 -0.017 0.000 1.026 120 R CB -0.298 30.006 30.300 0.008 0.000 0.948 120 R HN 0.454 nan 8.270 nan 0.000 0.417 121 E N 3.792 124.044 120.200 0.085 0.000 2.290 121 E HA 0.216 4.564 4.350 -0.003 0.000 0.277 121 E C -0.392 176.245 176.600 0.061 0.000 1.035 121 E CA -0.336 56.156 56.400 0.154 0.000 0.873 121 E CB 0.998 30.787 29.700 0.149 0.000 1.029 121 E HN 0.517 nan 8.360 nan 0.000 0.419 122 V N 0.775 120.721 119.914 0.053 0.000 3.141 122 V HA 0.694 4.812 4.120 -0.003 0.000 0.312 122 V C -0.567 175.508 176.094 -0.032 0.000 1.157 122 V CA -0.961 61.331 62.300 -0.014 0.000 1.041 122 V CB 1.921 33.827 31.823 0.138 0.000 1.071 122 V HN 0.518 nan 8.190 nan 0.000 0.441 123 I N 1.776 122.284 120.570 -0.103 0.000 2.569 123 I HA 0.540 4.708 4.170 -0.003 0.000 0.290 123 I C -1.135 174.985 176.117 0.006 0.000 1.088 123 I CA -0.458 60.809 61.300 -0.056 0.000 1.047 123 I CB 2.313 40.263 38.000 -0.084 0.000 1.237 123 I HN 0.530 nan 8.210 nan 0.000 0.421 124 I N 4.648 125.252 120.570 0.055 0.000 2.410 124 I HA 0.526 4.695 4.170 -0.003 0.000 0.286 124 I C 0.274 176.419 176.117 0.047 0.000 1.009 124 I CA -0.270 61.093 61.300 0.105 0.000 1.111 124 I CB 1.888 39.958 38.000 0.118 0.000 1.262 124 I HN 0.646 nan 8.210 nan 0.000 0.443 125 G N 5.049 113.879 108.800 0.051 0.000 2.473 125 G HA2 0.743 4.701 3.960 -0.003 0.000 0.321 125 G HA3 0.743 4.701 3.960 -0.003 0.000 0.321 125 G C -1.368 173.558 174.900 0.043 0.000 1.200 125 G CA -0.481 44.636 45.100 0.027 0.000 0.963 125 G HN 0.306 nan 8.290 nan 0.000 0.483 126 V N 0.692 120.626 119.914 0.033 0.000 2.668 126 V HA 0.746 4.864 4.120 -0.003 0.000 0.304 126 V C 0.001 176.132 176.094 0.061 0.000 1.071 126 V CA -0.514 61.821 62.300 0.059 0.000 0.894 126 V CB 1.850 33.706 31.823 0.055 0.000 1.008 126 V HN 1.236 nan 8.190 nan 0.000 0.425 127 T N 0.563 115.153 114.554 0.060 0.000 2.883 127 T HA 0.755 5.103 4.350 -0.003 0.000 0.296 127 T C -0.995 173.693 174.700 -0.019 0.000 1.117 127 T CA -0.784 61.325 62.100 0.015 0.000 1.006 127 T CB 2.603 71.447 68.868 -0.040 0.000 1.191 127 T HN 0.677 nan 8.240 nan 0.000 0.508 128 E N 0.561 120.684 120.200 -0.129 0.000 2.191 128 E HA 0.386 4.734 4.350 -0.003 0.000 0.263 128 E C -1.510 174.983 176.600 -0.179 0.000 0.881 128 E CA -0.594 55.612 56.400 -0.324 0.000 0.757 128 E CB 1.565 30.915 29.700 -0.583 0.000 1.147 128 E HN 0.754 nan 8.360 nan 0.000 0.414 129 D N 4.278 124.606 120.400 -0.121 0.000 2.210 129 D HA 0.217 4.855 4.640 -0.003 0.000 0.249 129 D C -1.729 174.543 176.300 -0.046 0.000 1.062 129 D CA -2.072 51.903 54.000 -0.042 0.000 0.891 129 D CB 1.630 42.465 40.800 0.058 0.000 1.186 129 D HN 0.205 nan 8.370 nan 0.000 0.432 130 P HA -0.123 nan 4.420 nan 0.000 0.216 130 P C 0.568 177.821 177.300 -0.079 0.000 1.150 130 P CA 1.221 64.287 63.100 -0.056 0.000 0.837 130 P CB 0.278 31.953 31.700 -0.042 0.000 0.786 131 Q N -2.687 117.062 119.800 -0.085 0.000 2.349 131 Q HA 0.174 4.512 4.340 -0.003 0.000 0.209 131 Q C 1.234 176.985 176.000 -0.416 0.000 0.920 131 Q CA 0.912 56.557 55.803 -0.264 0.000 0.901 131 Q CB -0.345 28.176 28.738 -0.361 0.000 1.021 131 Q HN 0.254 nan 8.270 nan 0.000 0.519 132 F N -0.535 119.396 119.950 -0.033 0.000 2.678 132 F HA 0.439 4.965 4.527 -0.003 0.000 0.305 132 F C 1.261 177.052 175.800 -0.015 0.000 1.090 132 F CA 0.335 58.328 58.000 -0.011 0.000 1.272 132 F CB 0.525 39.530 39.000 0.008 0.000 1.060 132 F HN 0.109 nan 8.300 nan 0.000 0.576 133 G N 0.053 108.893 108.800 0.066 0.000 2.584 133 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.229 133 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.229 133 G C -0.755 174.115 174.900 -0.050 0.000 1.320 133 G CA -0.711 44.385 45.100 -0.006 0.000 0.891 133 G HN 0.336 nan 8.290 nan 0.000 0.573 134 H N 0.520 119.623 119.070 0.054 0.000 2.652 134 H HA 0.583 5.137 4.556 -0.003 0.000 0.349 134 H C 0.874 176.239 175.328 0.062 0.000 1.099 134 H CA 0.985 57.058 56.048 0.041 0.000 1.417 134 H CB 1.323 31.099 29.762 0.025 0.000 1.457 134 H HN 1.037 nan 8.280 nan 0.000 0.568 135 A N 3.266 126.184 122.820 0.164 0.000 2.414 135 A HA 0.542 4.860 4.320 -0.003 0.000 0.306 135 A C -0.942 176.727 177.584 0.142 0.000 1.054 135 A CA -0.712 51.417 52.037 0.154 0.000 0.724 135 A CB 1.059 20.105 19.000 0.077 0.000 1.267 135 A HN 0.723 nan 8.150 nan 0.000 0.418 136 I N 1.722 122.390 120.570 0.163 0.000 2.441 136 I HA 0.669 4.837 4.170 -0.003 0.000 0.295 136 I C -1.071 175.155 176.117 0.181 0.000 0.994 136 I CA -0.904 60.475 61.300 0.133 0.000 1.144 136 I CB 1.442 39.499 38.000 0.095 0.000 1.314 136 I HN 0.703 nan 8.210 nan 0.000 0.445 137 M N 7.738 127.434 119.600 0.159 0.000 2.598 137 M HA 0.510 4.988 4.480 -0.003 0.000 0.317 137 M C -1.206 175.227 176.300 0.222 0.000 1.179 137 M CA -0.365 55.048 55.300 0.188 0.000 0.936 137 M CB 1.881 34.552 32.600 0.118 0.000 1.713 137 M HN 0.456 nan 8.290 nan 0.000 0.460 138 F N 0.233 120.220 119.950 0.060 0.000 2.591 138 F HA 0.881 5.406 4.527 -0.003 0.000 0.309 138 F C -0.539 175.289 175.800 0.047 0.000 1.098 138 F CA -0.324 57.702 58.000 0.043 0.000 0.937 138 F CB 1.989 41.012 39.000 0.038 0.000 1.250 138 F HN 0.649 nan 8.300 nan 0.000 0.447 139 G N 4.457 112.590 108.800 -1.112 0.000 2.466 139 G HA2 0.394 4.352 3.960 -0.003 0.000 0.291 139 G HA3 0.394 4.352 3.960 -0.003 0.000 0.291 139 G C -2.128 172.337 174.900 -0.725 0.000 1.460 139 G CA -1.051 43.574 45.100 -0.791 0.000 0.791 139 G HN 0.804 nan 8.290 nan 0.000 0.505 140 L N 0.541 121.522 121.223 -0.402 0.000 2.464 140 L HA 0.519 4.857 4.340 -0.003 0.000 0.264 140 L C 1.566 178.354 176.870 -0.137 0.000 1.199 140 L CA 0.068 54.775 54.840 -0.222 0.000 0.818 140 L CB 0.793 42.793 42.059 -0.099 0.000 1.102 140 L HN 0.781 nan 8.230 nan 0.000 0.473 141 G N -0.144 108.611 108.800 -0.076 0.000 2.695 141 G HA2 0.669 4.628 3.960 -0.003 0.000 0.213 141 G HA3 0.669 4.628 3.960 -0.003 0.000 0.213 141 G C -0.096 174.791 174.900 -0.022 0.000 1.406 141 G CA -0.024 45.050 45.100 -0.045 0.000 1.049 141 G HN 1.021 nan 8.290 nan 0.000 0.573 142 G N -1.763 107.021 108.800 -0.026 0.000 2.525 142 G HA2 0.057 4.015 3.960 -0.003 0.000 0.685 142 G HA3 0.057 4.015 3.960 -0.003 0.000 0.685 142 G C 0.646 175.465 174.900 -0.136 0.000 1.290 142 G CA 0.068 45.132 45.100 -0.060 0.000 0.915 142 G HN 1.457 nan 8.290 nan 0.000 0.548 143 I N -3.024 117.356 120.570 -0.318 0.000 3.578 143 I HA 0.418 4.586 4.170 -0.003 0.000 0.295 143 I C 1.120 176.959 176.117 -0.464 0.000 1.280 143 I CA 0.541 61.576 61.300 -0.442 0.000 1.347 143 I CB -0.108 37.521 38.000 -0.617 0.000 1.051 143 I HN 0.170 nan 8.210 nan 0.000 0.460 144 F N 0.456 120.404 119.950 -0.003 0.000 2.750 144 F HA 0.329 4.855 4.527 -0.003 0.000 0.297 144 F C 1.687 177.478 175.800 -0.015 0.000 1.138 144 F CA -0.444 57.552 58.000 -0.007 0.000 1.346 144 F CB -0.260 38.737 39.000 -0.006 0.000 0.965 144 F HN -0.115 nan 8.300 nan 0.000 0.514 145 V N 1.369 121.333 119.914 0.083 0.000 2.343 145 V HA -0.239 3.880 4.120 -0.003 0.000 0.247 145 V C 2.157 178.275 176.094 0.039 0.000 1.051 145 V CA 2.668 64.991 62.300 0.038 0.000 1.036 145 V CB -0.142 31.674 31.823 -0.013 0.000 0.654 145 V HN 0.540 nan 8.190 nan 0.000 0.451 146 E N -0.469 119.758 120.200 0.045 0.000 2.274 146 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 146 E C 2.083 178.712 176.600 0.049 0.000 0.996 146 E CA 1.605 58.026 56.400 0.036 0.000 0.840 146 E CB -0.332 29.386 29.700 0.029 0.000 0.772 146 E HN 0.658 nan 8.360 nan 0.000 0.491 147 I N 0.968 121.590 120.570 0.086 0.000 2.400 147 I HA -0.144 4.025 4.170 -0.003 0.000 0.248 147 I C 2.365 178.504 176.117 0.037 0.000 1.109 147 I CA 0.610 61.950 61.300 0.065 0.000 1.425 147 I CB -0.062 37.989 38.000 0.085 0.000 1.094 147 I HN 0.085 nan 8.210 nan 0.000 0.425 148 L N 0.693 121.946 121.223 0.051 0.000 2.217 148 L HA -0.074 4.264 4.340 -0.003 0.000 0.211 148 L C 0.456 177.337 176.870 0.017 0.000 1.107 148 L CA 0.504 55.361 54.840 0.028 0.000 0.783 148 L CB -0.496 41.586 42.059 0.040 0.000 0.919 148 L HN 0.210 nan 8.230 nan 0.000 0.442 149 K N 1.056 121.466 120.400 0.017 0.000 3.490 149 K HA -0.239 4.080 4.320 -0.003 0.000 0.273 149 K C -0.361 176.245 176.600 0.010 0.000 0.916 149 K CA 0.649 56.943 56.287 0.010 0.000 0.718 149 K CB -1.411 31.095 32.500 0.011 0.000 1.477 149 K HN 0.227 nan 8.250 nan 0.000 0.452 150 D N 1.152 121.552 120.400 0.001 0.000 2.412 150 D HA 0.308 4.946 4.640 -0.003 0.000 0.276 150 D C -0.892 175.399 176.300 -0.016 0.000 1.196 150 D CA -0.615 53.386 54.000 0.002 0.000 0.905 150 D CB 0.949 41.750 40.800 0.002 0.000 1.081 150 D HN 0.151 nan 8.370 nan 0.000 0.502 151 V N 0.665 120.586 119.914 0.012 0.000 2.789 151 V HA 0.892 5.010 4.120 -0.003 0.000 0.311 151 V C -0.070 176.081 176.094 0.096 0.000 1.073 151 V CA -0.675 61.638 62.300 0.022 0.000 0.921 151 V CB 1.439 33.273 31.823 0.018 0.000 1.009 151 V HN 0.397 nan 8.190 nan 0.000 0.426 152 T N 1.532 116.166 114.554 0.134 0.000 2.950 152 T HA 0.918 5.266 4.350 -0.003 0.000 0.288 152 T C -0.662 174.173 174.700 0.225 0.000 1.035 152 T CA -0.470 61.718 62.100 0.145 0.000 1.028 152 T CB 1.932 70.862 68.868 0.105 0.000 1.109 152 T HN 1.745 nan 8.240 nan 0.000 0.514 153 F N -1.035 118.935 119.950 0.034 0.000 2.664 153 F HA 0.957 5.482 4.527 -0.003 0.000 0.317 153 F C -1.100 174.703 175.800 0.006 0.000 1.108 153 F CA -1.391 56.624 58.000 0.025 0.000 0.957 153 F CB 1.616 40.617 39.000 0.002 0.000 1.365 153 F HN 0.774 nan 8.300 nan 0.000 0.475 154 R N 1.138 121.718 120.500 0.133 0.000 2.663 154 R HA 0.585 4.924 4.340 -0.003 0.000 0.267 154 R C -1.885 174.534 176.300 0.198 0.000 1.038 154 R CA -0.820 55.275 56.100 -0.009 0.000 0.886 154 R CB 1.845 32.122 30.300 -0.038 0.000 1.249 154 R HN 0.885 nan 8.270 nan 0.000 0.463 155 L N 2.220 123.529 121.223 0.144 0.000 2.371 155 L HA 0.446 4.785 4.340 -0.003 0.000 0.272 155 L C -0.036 176.903 176.870 0.114 0.000 1.124 155 L CA -0.928 54.011 54.840 0.165 0.000 0.816 155 L CB 1.241 43.395 42.059 0.158 0.000 1.129 155 L HN 0.253 nan 8.230 nan 0.000 0.448 156 V N 4.002 123.991 119.914 0.124 0.000 2.546 156 V HA 0.251 4.369 4.120 -0.003 0.000 0.284 156 V C -1.658 174.483 176.094 0.078 0.000 1.050 156 V CA -1.223 61.128 62.300 0.085 0.000 0.981 156 V CB 1.075 32.946 31.823 0.080 0.000 0.990 156 V HN 0.686 nan 8.190 nan 0.000 0.474 157 P HA 0.419 nan 4.420 nan 0.000 0.278 157 P C -0.699 176.617 177.300 0.027 0.000 1.238 157 P CA -0.238 62.880 63.100 0.030 0.000 0.794 157 P CB 1.303 33.017 31.700 0.023 0.000 0.955 158 I N -0.807 119.773 120.570 0.015 0.000 2.707 158 I HA 0.618 4.786 4.170 -0.003 0.000 0.309 158 I C 0.257 176.372 176.117 -0.004 0.000 1.001 158 I CA -0.832 60.470 61.300 0.004 0.000 1.129 158 I CB 1.988 39.986 38.000 -0.002 0.000 1.308 158 I HN 0.304 nan 8.210 nan 0.000 0.466 159 T N -0.911 113.636 114.554 -0.012 0.000 2.923 159 T HA 0.270 4.618 4.350 -0.003 0.000 0.281 159 T C 0.752 175.438 174.700 -0.024 0.000 0.995 159 T CA -0.402 61.690 62.100 -0.014 0.000 0.985 159 T CB 1.847 70.706 68.868 -0.014 0.000 1.114 159 T HN 0.876 nan 8.240 nan 0.000 0.548 160 E N 0.216 120.402 120.200 -0.023 0.000 2.153 160 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 160 E C 1.991 178.567 176.600 -0.041 0.000 0.988 160 E CA 1.096 57.478 56.400 -0.031 0.000 0.811 160 E CB -0.063 29.623 29.700 -0.024 0.000 0.746 160 E HN 0.721 nan 8.360 nan 0.000 0.466 161 K N 0.457 120.835 120.400 -0.037 0.000 2.026 161 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 161 K C 1.575 178.141 176.600 -0.058 0.000 1.048 161 K CA 1.870 58.130 56.287 -0.045 0.000 0.929 161 K CB -0.051 32.426 32.500 -0.039 0.000 0.713 161 K HN 0.086 nan 8.250 nan 0.000 0.439 162 D N 0.644 121.012 120.400 -0.054 0.000 2.104 162 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 162 D C 1.877 178.132 176.300 -0.074 0.000 0.994 162 D CA 1.563 55.525 54.000 -0.064 0.000 0.830 162 D CB -0.350 40.421 40.800 -0.050 0.000 0.959 162 D HN 0.405 nan 8.370 nan 0.000 0.452 163 A N 1.221 123.998 122.820 -0.071 0.000 1.865 163 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 163 A C 2.216 179.723 177.584 -0.128 0.000 1.191 163 A CA 1.585 53.563 52.037 -0.098 0.000 0.623 163 A CB -0.529 18.420 19.000 -0.086 0.000 0.826 163 A HN 0.149 nan 8.150 nan 0.000 0.444 164 R N -0.730 119.709 120.500 -0.103 0.000 2.092 164 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 164 R C 2.365 178.590 176.300 -0.124 0.000 1.119 164 R CA 1.491 57.527 56.100 -0.106 0.000 0.970 164 R CB -0.239 30.015 30.300 -0.077 0.000 0.864 164 R HN 0.602 nan 8.270 nan 0.000 0.440 165 K N 1.454 121.787 120.400 -0.111 0.000 2.001 165 K HA -0.128 4.191 4.320 -0.003 0.000 0.208 165 K C 2.289 178.823 176.600 -0.110 0.000 1.048 165 K CA 1.629 57.846 56.287 -0.117 0.000 0.932 165 K CB -0.018 32.423 32.500 -0.100 0.000 0.715 165 K HN 0.136 nan 8.250 nan 0.000 0.437 166 M N -0.358 119.188 119.600 -0.090 0.000 2.358 166 M HA -0.077 4.401 4.480 -0.003 0.000 0.264 166 M C 1.502 177.819 176.300 0.029 0.000 1.064 166 M CA 1.496 56.774 55.300 -0.037 0.000 1.093 166 M CB -0.357 32.231 32.600 -0.020 0.000 1.401 166 M HN 0.061 nan 8.290 nan 0.000 0.440 167 I N 0.754 121.276 120.570 -0.080 0.000 2.406 167 I HA -0.184 3.985 4.170 -0.003 0.000 0.249 167 I C 2.319 178.489 176.117 0.089 0.000 1.122 167 I CA 1.150 62.421 61.300 -0.049 0.000 1.431 167 I CB -0.373 37.495 38.000 -0.219 0.000 1.087 167 I HN 0.462 nan 8.210 nan 0.000 0.424 168 Q N 0.543 120.238 119.800 -0.176 0.000 2.378 168 Q HA -0.104 4.235 4.340 -0.003 0.000 0.205 168 Q C 1.603 177.461 176.000 -0.236 0.000 0.954 168 Q CA 0.733 56.214 55.803 -0.537 0.000 0.901 168 Q CB 0.064 28.440 28.738 -0.604 0.000 0.981 168 Q HN 0.543 nan 8.270 nan 0.000 0.483 169 E N 1.156 121.312 120.200 -0.074 0.000 2.358 169 E HA -0.023 4.325 4.350 -0.003 0.000 0.195 169 E C 0.734 177.366 176.600 0.053 0.000 1.010 169 E CA 0.012 56.399 56.400 -0.021 0.000 0.856 169 E CB -0.094 29.587 29.700 -0.031 0.000 0.795 169 E HN 0.441 nan 8.360 nan 0.000 0.504 170 I N -0.817 119.833 120.570 0.133 0.000 2.634 170 I HA 0.046 4.214 4.170 -0.003 0.000 0.284 170 I C 0.958 177.158 176.117 0.137 0.000 1.124 170 I CA -0.432 60.951 61.300 0.138 0.000 1.417 170 I CB 0.925 39.026 38.000 0.169 0.000 1.396 170 I HN -0.241 nan 8.210 nan 0.000 0.571 171 K N 4.165 124.618 120.400 0.088 0.000 2.103 171 K HA -0.113 4.206 4.320 -0.003 0.000 0.207 171 K C 1.722 178.379 176.600 0.095 0.000 1.048 171 K CA 1.655 57.990 56.287 0.080 0.000 0.930 171 K CB -0.220 32.308 32.500 0.047 0.000 0.716 171 K HN 0.877 nan 8.250 nan 0.000 0.444 172 A N 0.532 123.404 122.820 0.086 0.000 2.261 172 A HA -0.076 4.243 4.320 -0.003 0.000 0.208 172 A C 1.505 179.141 177.584 0.088 0.000 1.223 172 A CA 0.082 52.158 52.037 0.065 0.000 0.833 172 A CB -0.599 18.419 19.000 0.030 0.000 0.830 172 A HN 0.377 nan 8.150 nan 0.000 0.483 173 Y N 1.687 122.023 120.300 0.060 0.000 2.128 173 Y HA -0.143 4.405 4.550 -0.003 0.000 0.284 173 Y C -0.876 175.056 175.900 0.054 0.000 1.154 173 Y CA 2.286 60.431 58.100 0.075 0.000 1.149 173 Y CB -1.201 37.299 38.460 0.066 0.000 0.976 173 Y HN 0.309 nan 8.280 nan 0.000 0.505 174 P HA -0.219 nan 4.420 nan 0.000 0.217 174 P C 1.652 178.836 177.300 -0.193 0.000 1.148 174 P CA 2.194 65.205 63.100 -0.149 0.000 0.828 174 P CB -0.179 31.523 31.700 0.004 0.000 0.783 175 I N -1.665 118.825 120.570 -0.133 0.000 2.286 175 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 175 I C 2.158 178.196 176.117 -0.130 0.000 1.115 175 I CA 1.279 62.523 61.300 -0.094 0.000 1.392 175 I CB -0.550 37.426 38.000 -0.041 0.000 1.065 175 I HN -0.070 nan 8.210 nan 0.000 0.418 176 L N 0.424 121.523 121.223 -0.207 0.000 2.156 176 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 176 L C 2.734 179.460 176.870 -0.241 0.000 1.095 176 L CA 1.013 55.742 54.840 -0.184 0.000 0.770 176 L CB -0.636 41.334 42.059 -0.148 0.000 0.914 176 L HN 0.206 nan 8.230 nan 0.000 0.439 177 A N -0.020 122.545 122.820 -0.426 0.000 2.119 177 A HA 0.239 4.557 4.320 -0.003 0.000 0.217 177 A C 1.278 178.782 177.584 -0.132 0.000 1.153 177 A CA 0.895 52.760 52.037 -0.286 0.000 0.692 177 A CB -0.484 18.311 19.000 -0.341 0.000 0.799 177 A HN 0.493 nan 8.150 nan 0.000 0.458 178 G N -1.513 107.215 108.800 -0.121 0.000 3.055 178 G HA2 0.392 4.351 3.960 -0.003 0.000 0.654 178 G HA3 0.392 4.351 3.960 -0.003 0.000 0.654 178 G C -0.122 174.749 174.900 -0.048 0.000 1.134 178 G CA -0.120 44.942 45.100 -0.063 0.000 1.049 178 G HN 1.364 nan 8.290 nan 0.000 0.458 183 E N 2.606 122.803 120.200 -0.005 0.000 2.316 183 E HA 0.176 4.524 4.350 -0.003 0.000 0.275 183 E C -2.121 174.476 176.600 -0.005 0.000 1.029 183 E CA -1.542 54.857 56.400 -0.000 0.000 0.871 183 E CB 0.408 30.113 29.700 0.008 0.000 1.022 183 E HN 0.120 nan 8.360 nan 0.000 0.418 184 P HA 0.064 nan 4.420 nan 0.000 0.275 184 P C -0.791 176.511 177.300 0.003 0.000 1.228 184 P CA -0.254 62.835 63.100 -0.018 0.000 0.786 184 P CB 1.036 32.728 31.700 -0.014 0.000 0.927 185 A N 2.205 125.024 122.820 -0.002 0.000 2.327 185 A HA 0.088 4.406 4.320 -0.003 0.000 0.255 185 A C 0.570 178.175 177.584 0.035 0.000 1.099 185 A CA -0.235 51.818 52.037 0.025 0.000 0.801 185 A CB -0.279 18.736 19.000 0.025 0.000 1.062 185 A HN 0.578 nan 8.150 nan 0.000 0.496 186 D N 1.132 121.563 120.400 0.051 0.000 2.508 186 D HA 0.117 4.756 4.640 -0.003 0.000 0.224 186 D C 1.172 177.492 176.300 0.034 0.000 1.171 186 D CA -0.299 53.730 54.000 0.049 0.000 1.006 186 D CB -0.132 40.710 40.800 0.069 0.000 1.073 186 D HN 0.306 nan 8.370 nan 0.000 0.513 187 I N 2.268 122.857 120.570 0.031 0.000 2.163 187 I HA -0.263 3.906 4.170 -0.003 0.000 0.243 187 I C 1.515 177.629 176.117 -0.006 0.000 1.085 187 I CA 1.083 62.396 61.300 0.021 0.000 1.347 187 I CB -0.806 37.226 38.000 0.053 0.000 1.044 187 I HN 0.263 nan 8.210 nan 0.000 0.408 188 D N 1.206 121.610 120.400 0.006 0.000 2.182 188 D HA -0.139 4.499 4.640 -0.003 0.000 0.201 188 D C 2.266 178.563 176.300 -0.005 0.000 0.986 188 D CA 1.544 55.543 54.000 -0.002 0.000 0.847 188 D CB -0.092 40.714 40.800 0.009 0.000 0.942 188 D HN 0.366 nan 8.370 nan 0.000 0.467 189 A N 0.231 123.055 122.820 0.008 0.000 1.898 189 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 189 A C 2.209 179.788 177.584 -0.009 0.000 1.181 189 A CA 0.821 52.865 52.037 0.012 0.000 0.620 189 A CB -0.606 18.415 19.000 0.034 0.000 0.819 189 A HN 0.200 nan 8.150 nan 0.000 0.442 190 I N -0.462 120.090 120.570 -0.030 0.000 2.252 190 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 190 I C 2.302 178.350 176.117 -0.116 0.000 1.102 190 I CA 1.002 62.254 61.300 -0.079 0.000 1.385 190 I CB -0.424 37.486 38.000 -0.150 0.000 1.064 190 I HN 0.129 nan 8.210 nan 0.000 0.414 191 V N 1.043 120.893 119.914 -0.105 0.000 2.332 191 V HA -0.342 3.776 4.120 -0.003 0.000 0.248 191 V C 2.205 178.265 176.094 -0.056 0.000 1.055 191 V CA 2.421 64.663 62.300 -0.096 0.000 1.038 191 V CB -0.683 31.099 31.823 -0.068 0.000 0.651 191 V HN 0.474 nan 8.190 nan 0.000 0.450 192 D N -0.710 119.671 120.400 -0.032 0.000 2.117 192 D HA -0.177 4.461 4.640 -0.003 0.000 0.197 192 D C 2.200 178.496 176.300 -0.007 0.000 0.987 192 D CA 1.466 55.460 54.000 -0.011 0.000 0.829 192 D CB -0.111 40.691 40.800 0.003 0.000 0.961 192 D HN 0.332 nan 8.370 nan 0.000 0.460 193 M N -0.458 119.135 119.600 -0.012 0.000 2.117 193 M HA -0.105 4.373 4.480 -0.003 0.000 0.262 193 M C 2.221 178.515 176.300 -0.011 0.000 1.065 193 M CA 0.959 56.257 55.300 -0.003 0.000 1.114 193 M CB -0.179 32.423 32.600 0.003 0.000 1.361 193 M HN 0.141 nan 8.290 nan 0.000 0.408 194 L N -0.021 121.183 121.223 -0.032 0.000 2.042 194 L HA -0.240 4.099 4.340 -0.003 0.000 0.210 194 L C 2.310 179.167 176.870 -0.022 0.000 1.076 194 L CA 1.172 55.994 54.840 -0.031 0.000 0.749 194 L CB -0.563 41.452 42.059 -0.073 0.000 0.893 194 L HN 0.345 nan 8.230 nan 0.000 0.432 195 L N -0.684 120.527 121.223 -0.021 0.000 2.093 195 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 195 L C 2.585 179.456 176.870 0.002 0.000 1.085 195 L CA 1.265 56.099 54.840 -0.009 0.000 0.755 195 L CB -0.420 41.636 42.059 -0.005 0.000 0.904 195 L HN 0.207 nan 8.230 nan 0.000 0.435 196 K N -0.356 120.050 120.400 0.010 0.000 2.057 196 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 196 K C 2.050 178.630 176.600 -0.033 0.000 1.050 196 K CA 0.990 57.296 56.287 0.031 0.000 0.935 196 K CB -0.115 32.419 32.500 0.056 0.000 0.715 196 K HN 0.074 nan 8.250 nan 0.000 0.439 197 V N 0.772 120.658 119.914 -0.046 0.000 2.427 197 V HA -0.243 3.875 4.120 -0.003 0.000 0.248 197 V C 2.368 178.395 176.094 -0.112 0.000 1.051 197 V CA 1.914 64.159 62.300 -0.091 0.000 1.048 197 V CB -0.293 31.503 31.823 -0.045 0.000 0.666 197 V HN 0.362 nan 8.190 nan 0.000 0.456 198 S N -0.133 115.530 115.700 -0.061 0.000 2.370 198 S HA -0.288 4.180 4.470 -0.003 0.000 0.226 198 S C 2.112 176.668 174.600 -0.072 0.000 1.033 198 S CA 2.274 60.445 58.200 -0.048 0.000 1.011 198 S CB -0.235 62.955 63.200 -0.015 0.000 0.852 198 S HN 0.543 nan 8.310 nan 0.000 0.457 199 K N 1.481 121.846 120.400 -0.060 0.000 2.026 199 K HA 0.042 4.360 4.320 -0.003 0.000 0.208 199 K C 2.147 178.646 176.600 -0.169 0.000 1.048 199 K CA 1.730 58.000 56.287 -0.029 0.000 0.929 199 K CB -1.089 31.459 32.500 0.080 0.000 0.713 199 K HN 0.472 nan 8.250 nan 0.000 0.439 200 L N 0.123 121.061 121.223 -0.475 0.000 2.012 200 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 200 L C 1.945 178.521 176.870 -0.490 0.000 1.073 200 L CA 1.595 55.811 54.840 -1.040 0.000 0.748 200 L CB -0.266 41.176 42.059 -1.029 0.000 0.891 200 L HN 0.079 nan 8.230 nan 0.000 0.431 201 V N -0.124 119.597 119.914 -0.322 0.000 2.358 201 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 201 V C 2.204 178.146 176.094 -0.254 0.000 1.047 201 V CA 1.985 64.110 62.300 -0.293 0.000 1.035 201 V CB -0.681 30.983 31.823 -0.264 0.000 0.658 201 V HN 0.551 nan 8.190 nan 0.000 0.452 202 D N 0.276 120.585 120.400 -0.152 0.000 2.097 202 D HA -0.190 4.448 4.640 -0.003 0.000 0.195 202 D C 1.789 178.067 176.300 -0.037 0.000 0.989 202 D CA 1.450 55.407 54.000 -0.072 0.000 0.827 202 D CB -0.153 40.633 40.800 -0.023 0.000 0.966 202 D HN 0.380 nan 8.370 nan 0.000 0.456 203 D N -0.545 119.846 120.400 -0.015 0.000 2.104 203 D HA -0.083 4.555 4.640 -0.003 0.000 0.194 203 D C 1.251 177.605 176.300 0.091 0.000 0.994 203 D CA 0.807 54.848 54.000 0.069 0.000 0.830 203 D CB -0.080 40.825 40.800 0.175 0.000 0.959 203 D HN 0.310 nan 8.370 nan 0.000 0.452 204 L N 0.782 122.034 121.223 0.047 0.000 2.791 204 L HA 0.206 4.545 4.340 -0.003 0.000 0.239 204 L C 1.715 178.611 176.870 0.043 0.000 1.203 204 L CA -0.214 54.730 54.840 0.172 0.000 1.002 204 L CB -0.049 42.093 42.059 0.138 0.000 1.295 204 L HN 0.015 nan 8.230 nan 0.000 0.504 205 K N -0.979 119.380 120.400 -0.069 0.000 2.218 205 K HA -0.189 4.130 4.320 -0.003 0.000 0.205 205 K C 0.722 177.351 176.600 0.049 0.000 1.046 205 K CA 1.545 57.773 56.287 -0.098 0.000 0.933 205 K CB -0.082 32.413 32.500 -0.009 0.000 0.728 205 K HN 0.253 nan 8.250 nan 0.000 0.454 206 D N -0.431 119.921 120.400 -0.079 0.000 2.347 206 D HA -0.022 4.617 4.640 -0.003 0.000 0.213 206 D C 1.137 177.301 176.300 -0.226 0.000 0.985 206 D CA 0.718 54.610 54.000 -0.179 0.000 0.879 206 D CB 0.115 40.719 40.800 -0.326 0.000 0.919 206 D HN 0.312 nan 8.370 nan 0.000 0.526 207 Y N 0.590 120.902 120.300 0.021 0.000 2.314 207 Y HA 0.232 4.780 4.550 -0.003 0.000 0.294 207 Y C 1.359 177.271 175.900 0.019 0.000 1.139 207 Y CA 0.016 58.124 58.100 0.013 0.000 1.162 207 Y CB 0.204 38.663 38.460 -0.002 0.000 1.121 207 Y HN -0.215 nan 8.280 nan 0.000 0.529 208 I N 1.499 122.178 120.570 0.180 0.000 2.371 208 I HA 0.080 4.248 4.170 -0.003 0.000 0.290 208 I C 1.240 177.487 176.117 0.217 0.000 1.028 208 I CA 0.035 61.408 61.300 0.122 0.000 1.345 208 I CB 1.540 39.554 38.000 0.023 0.000 1.407 208 I HN 0.113 nan 8.210 nan 0.000 0.501 209 K N 6.091 126.579 120.400 0.148 0.000 2.078 209 K HA 0.070 4.389 4.320 -0.003 0.000 0.203 209 K C 0.138 176.814 176.600 0.126 0.000 1.043 209 K CA 0.857 57.218 56.287 0.124 0.000 0.960 209 K CB 0.484 33.014 32.500 0.048 0.000 0.761 209 K HN 0.801 nan 8.250 nan 0.000 0.448 210 E N -0.066 120.183 120.200 0.082 0.000 2.423 210 E HA 0.346 4.695 4.350 -0.003 0.000 0.280 210 E C -0.815 175.801 176.600 0.026 0.000 1.030 210 E CA -1.022 55.414 56.400 0.061 0.000 0.812 210 E CB 1.598 31.311 29.700 0.021 0.000 1.313 210 E HN 0.223 nan 8.360 nan 0.000 0.456 211 M N -0.093 119.515 119.600 0.014 0.000 3.012 211 M HA 0.625 5.103 4.480 -0.003 0.000 0.272 211 M C -2.341 173.950 176.300 -0.015 0.000 1.187 211 M CA -0.746 54.547 55.300 -0.011 0.000 0.813 211 M CB 2.349 34.935 32.600 -0.023 0.000 1.626 211 M HN 0.647 nan 8.290 nan 0.000 0.507 212 D N 0.101 120.485 120.400 -0.027 0.000 2.653 212 D HA 0.594 5.233 4.640 -0.003 0.000 0.258 212 D C -1.789 174.491 176.300 -0.035 0.000 1.252 212 D CA -0.703 53.282 54.000 -0.025 0.000 0.777 212 D CB 1.343 42.124 40.800 -0.031 0.000 1.339 212 D HN 0.809 nan 8.370 nan 0.000 0.422 213 L N 0.836 122.041 121.223 -0.030 0.000 2.345 213 L HA 0.662 5.000 4.340 -0.003 0.000 0.274 213 L C -0.790 176.048 176.870 -0.053 0.000 0.999 213 L CA -0.754 54.061 54.840 -0.042 0.000 0.849 213 L CB 1.068 43.112 42.059 -0.025 0.000 1.220 213 L HN 0.497 nan 8.230 nan 0.000 0.422 214 N N 4.806 123.460 118.700 -0.078 0.000 2.648 214 N HA 0.399 5.137 4.740 -0.003 0.000 0.272 214 N C -3.081 172.362 175.510 -0.113 0.000 1.118 214 N CA -0.855 52.142 53.050 -0.089 0.000 0.973 214 N CB 3.140 41.585 38.487 -0.070 0.000 1.565 214 N HN 0.169 nan 8.380 nan 0.000 0.542 215 P HA 0.460 nan 4.420 nan 0.000 0.283 215 P C -1.019 176.111 177.300 -0.283 0.000 1.278 215 P CA -0.563 62.420 63.100 -0.195 0.000 0.834 215 P CB 1.719 33.299 31.700 -0.200 0.000 1.150 216 V N 1.035 120.821 119.914 -0.213 0.000 2.588 216 V HA 0.358 4.476 4.120 -0.003 0.000 0.304 216 V C -0.579 175.468 176.094 -0.079 0.000 1.042 216 V CA -0.394 61.795 62.300 -0.185 0.000 0.877 216 V CB 1.346 33.139 31.823 -0.050 0.000 0.996 216 V HN 0.327 nan 8.190 nan 0.000 0.425 217 F N 3.505 123.362 119.950 -0.156 0.000 2.420 217 F HA 0.636 5.161 4.527 -0.003 0.000 0.342 217 F C 0.155 175.679 175.800 -0.462 0.000 1.113 217 F CA -1.274 56.557 58.000 -0.282 0.000 1.059 217 F CB 1.821 40.624 39.000 -0.328 0.000 1.128 217 F HN 0.123 nan 8.300 nan 0.000 0.475 218 V N 5.003 124.813 119.914 -0.174 0.000 2.384 218 V HA 0.346 4.465 4.120 -0.003 0.000 0.287 218 V C -0.460 175.497 176.094 -0.229 0.000 1.020 218 V CA -0.925 61.251 62.300 -0.206 0.000 0.850 218 V CB 0.752 32.565 31.823 -0.017 0.000 0.987 218 V HN 0.490 nan 8.190 nan 0.000 0.436 219 Y N 2.212 122.554 120.300 0.071 0.000 2.418 219 Y HA 0.403 4.951 4.550 -0.003 0.000 0.327 219 Y C 1.176 177.091 175.900 0.026 0.000 1.309 219 Y CA -1.234 56.888 58.100 0.037 0.000 1.423 219 Y CB 0.450 38.932 38.460 0.037 0.000 1.423 219 Y HN 0.522 nan 8.280 nan 0.000 0.532 220 N N 0.560 119.383 118.700 0.205 0.000 2.297 220 N HA -0.028 4.710 4.740 -0.003 0.000 0.232 220 N C -0.261 175.304 175.510 0.090 0.000 1.311 220 N CA -0.281 52.832 53.050 0.105 0.000 0.897 220 N CB 0.232 38.760 38.487 0.069 0.000 1.137 220 N HN 0.470 nan 8.380 nan 0.000 0.449 221 K N 0.040 120.474 120.400 0.057 0.000 2.543 221 K HA -0.062 4.257 4.320 -0.003 0.000 0.279 221 K C 0.937 177.566 176.600 0.048 0.000 1.001 221 K CA 1.149 57.464 56.287 0.047 0.000 1.088 221 K CB -0.249 32.270 32.500 0.033 0.000 0.863 221 K HN 0.734 nan 8.250 nan 0.000 0.488 222 G N 2.887 111.716 108.800 0.048 0.000 2.184 222 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.264 222 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.264 222 G C 0.148 175.080 174.900 0.053 0.000 0.975 222 G CA 0.819 45.945 45.100 0.043 0.000 0.642 222 G HN 0.817 nan 8.290 nan 0.000 0.536 223 E N -0.050 120.199 120.200 0.082 0.000 2.789 223 E HA 0.468 4.816 4.350 -0.003 0.000 0.208 223 E C 1.311 178.022 176.600 0.185 0.000 0.988 223 E CA 0.176 56.636 56.400 0.100 0.000 1.092 223 E CB 0.329 30.069 29.700 0.066 0.000 1.066 223 E HN 1.613 nan 8.360 nan 0.000 0.465 224 G N 1.392 110.282 108.800 0.149 0.000 2.578 224 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.284 224 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.284 224 G C 0.036 175.043 174.900 0.179 0.000 1.283 224 G CA 0.143 45.333 45.100 0.150 0.000 0.944 224 G HN 0.946 nan 8.290 nan 0.000 0.558 225 A N -2.822 120.070 122.820 0.120 0.000 2.583 225 A HA 0.962 5.280 4.320 -0.003 0.000 0.289 225 A C -0.767 176.840 177.584 0.038 0.000 1.151 225 A CA 0.415 52.443 52.037 -0.015 0.000 0.695 225 A CB 1.861 20.838 19.000 -0.039 0.000 1.290 225 A HN 2.335 nan 8.150 nan 0.000 0.419 226 V N 0.603 120.497 119.914 -0.034 0.000 2.851 226 V HA 0.536 4.655 4.120 -0.003 0.000 0.307 226 V C -1.431 174.616 176.094 -0.078 0.000 1.129 226 V CA -0.549 61.761 62.300 0.016 0.000 0.932 226 V CB 1.692 33.596 31.823 0.136 0.000 1.024 226 V HN 0.758 nan 8.190 nan 0.000 0.426 227 I N 6.546 127.074 120.570 -0.070 0.000 2.352 227 I HA 0.243 4.411 4.170 -0.003 0.000 0.290 227 I C 0.894 176.914 176.117 -0.162 0.000 1.036 227 I CA -0.031 61.200 61.300 -0.116 0.000 1.336 227 I CB 1.655 39.617 38.000 -0.064 0.000 1.407 227 I HN 0.472 nan 8.210 nan 0.000 0.497 228 V N 4.097 123.845 119.914 -0.276 0.000 2.685 228 V HA 0.067 4.186 4.120 -0.003 0.000 0.244 228 V C 0.439 176.429 176.094 -0.174 0.000 1.054 228 V CA 1.229 63.356 62.300 -0.288 0.000 1.076 228 V CB -0.287 31.204 31.823 -0.553 0.000 0.725 228 V HN 0.779 nan 8.190 nan 0.000 0.467 229 D N -1.596 118.711 120.400 -0.156 0.000 2.583 229 D HA 0.561 5.199 4.640 -0.003 0.000 0.248 229 D C -1.286 174.961 176.300 -0.088 0.000 1.209 229 D CA 0.029 53.968 54.000 -0.102 0.000 0.848 229 D CB 2.590 43.333 40.800 -0.095 0.000 1.431 229 D HN 0.063 nan 8.370 nan 0.000 0.436 230 S N 0.088 115.746 115.700 -0.070 0.000 2.552 230 S HA 0.696 5.164 4.470 -0.003 0.000 0.272 230 S C -1.798 172.765 174.600 -0.062 0.000 1.150 230 S CA -0.810 57.353 58.200 -0.063 0.000 0.849 230 S CB 1.042 64.209 63.200 -0.055 0.000 1.113 230 S HN 0.579 nan 8.310 nan 0.000 0.458 231 R N 2.744 123.209 120.500 -0.058 0.000 2.621 231 R HA 0.816 5.154 4.340 -0.003 0.000 0.284 231 R C -1.560 174.710 176.300 -0.051 0.000 0.998 231 R CA -0.880 55.185 56.100 -0.059 0.000 0.895 231 R CB 1.143 31.408 30.300 -0.058 0.000 1.195 231 R HN 0.523 nan 8.270 nan 0.000 0.450 232 I N 3.866 124.404 120.570 -0.053 0.000 2.499 232 I HA 0.380 4.548 4.170 -0.003 0.000 0.288 232 I C -0.768 175.330 176.117 -0.032 0.000 1.048 232 I CA -1.246 60.029 61.300 -0.041 0.000 1.062 232 I CB 2.207 40.178 38.000 -0.049 0.000 1.238 232 I HN 0.536 nan 8.210 nan 0.000 0.426 233 I N 6.879 127.441 120.570 -0.012 0.000 2.362 233 I HA 0.427 4.595 4.170 -0.003 0.000 0.289 233 I C 0.031 176.159 176.117 0.019 0.000 0.994 233 I CA -0.474 60.824 61.300 -0.003 0.000 1.158 233 I CB 1.365 39.364 38.000 -0.002 0.000 1.315 233 I HN 0.384 nan 8.210 nan 0.000 0.451 234 L N 5.514 126.750 121.223 0.022 0.000 2.399 234 L HA 0.430 4.769 4.340 -0.003 0.000 0.265 234 L C 0.428 177.330 176.870 0.052 0.000 1.089 234 L CA -0.902 53.968 54.840 0.051 0.000 0.802 234 L CB 0.904 42.993 42.059 0.050 0.000 1.180 234 L HN 0.438 nan 8.230 nan 0.000 0.454 235 K N 2.019 122.462 120.400 0.073 0.000 2.172 235 K HA 0.347 4.665 4.320 -0.003 0.000 0.276 235 K C -2.300 174.329 176.600 0.048 0.000 1.013 235 K CA -1.497 54.820 56.287 0.050 0.000 0.913 235 K CB 0.753 33.280 32.500 0.045 0.000 1.055 235 K HN 0.303 nan 8.250 nan 0.000 0.461 236 P HA 0.041 nan 4.420 nan 0.000 0.275 236 P C -0.617 176.696 177.300 0.021 0.000 1.228 236 P CA -0.215 62.901 63.100 0.026 0.000 0.786 236 P CB 0.848 32.557 31.700 0.015 0.000 0.927 237 K N 0.000 120.416 120.400 0.027 0.000 2.780 237 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 237 K CA 0.000 56.298 56.287 0.018 0.000 0.838 237 K CB 0.000 32.504 32.500 0.007 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543