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 1qo2_1_A DATA FIRST_RESID 2 DATA SEQUENCE LVVPAIDLFR GKVARXIKGR KENTIFYEKD PVELVEKLIE EGFTLIHVVD DATA SEQUENCE LSNAIENSGE NLPVLEKLSE FAEHIQIGGG IRSLDYAEKL RKLGYRRQIV DATA SEQUENCE SSKVLEDPSF LKSLREIDVE PVFSLDTRGG RVAFKGWLAE EEIDPVSLLK DATA SEQUENCE RLKEYGLEEI VHTEIEKDGT LQEHDFSLTK KIAIEAEVKV LAAGGISSEN DATA SEQUENCE SLKTAQKVHT ETNGLLKGVI VGRAFLEGIL TVEVXKRYAR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.002 0.000 1.165 2 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 V N 3.142 123.097 119.914 0.067 0.000 2.325 3 V HA 0.511 4.629 4.120 -0.004 0.000 0.280 3 V C -0.452 175.704 176.094 0.104 0.000 1.016 3 V CA -0.700 61.654 62.300 0.089 0.000 0.818 3 V CB 1.829 33.755 31.823 0.172 0.000 1.019 3 V HN 0.428 nan 8.190 nan 0.000 0.434 4 V N 7.882 127.788 119.914 -0.013 0.000 2.334 4 V HA 0.319 4.437 4.120 -0.004 0.000 0.267 4 V C -2.240 173.710 176.094 -0.240 0.000 1.040 4 V CA -1.911 60.345 62.300 -0.074 0.000 0.866 4 V CB 1.293 33.103 31.823 -0.023 0.000 1.019 4 V HN 0.658 nan 8.190 nan 0.000 0.468 5 P HA 0.408 nan 4.420 nan 0.000 0.271 5 P C -0.640 176.443 177.300 -0.361 0.000 1.218 5 P CA 0.077 62.710 63.100 -0.779 0.000 0.780 5 P CB 0.868 31.727 31.700 -1.401 0.000 0.901 6 A N 3.304 126.010 122.820 -0.190 0.000 2.414 6 A HA 0.836 5.154 4.320 -0.004 0.000 0.306 6 A C -0.675 176.982 177.584 0.121 0.000 1.054 6 A CA -0.676 51.383 52.037 0.037 0.000 0.724 6 A CB 0.741 19.771 19.000 0.050 0.000 1.267 6 A HN 0.625 nan 8.150 nan 0.000 0.418 7 I N -1.038 119.599 120.570 0.110 0.000 2.802 7 I HA 0.657 4.825 4.170 -0.004 0.000 0.298 7 I C -1.738 174.421 176.117 0.071 0.000 1.176 7 I CA -0.776 60.575 61.300 0.084 0.000 1.025 7 I CB 2.487 40.536 38.000 0.082 0.000 1.243 7 I HN 0.354 nan 8.210 nan 0.000 0.424 8 D N 5.838 126.277 120.400 0.065 0.000 2.181 8 D HA 0.632 5.270 4.640 -0.004 0.000 0.248 8 D C -0.744 175.627 176.300 0.117 0.000 1.020 8 D CA -0.074 53.969 54.000 0.071 0.000 0.891 8 D CB 2.754 43.584 40.800 0.049 0.000 1.187 8 D HN 0.471 nan 8.370 nan 0.000 0.443 9 L N 1.848 123.152 121.223 0.134 0.000 2.341 9 L HA 0.513 4.851 4.340 -0.004 0.000 0.278 9 L C -1.059 176.002 176.870 0.320 0.000 1.005 9 L CA -0.889 54.068 54.840 0.195 0.000 0.818 9 L CB 1.608 43.747 42.059 0.132 0.000 1.259 9 L HN 0.205 nan 8.230 nan 0.000 0.418 10 F N 3.213 123.261 119.950 0.163 0.000 2.653 10 F HA 0.423 4.965 4.527 0.025 0.000 0.327 10 F C 0.098 176.014 175.800 0.194 0.000 1.195 10 F CA -1.219 56.896 58.000 0.191 0.000 0.993 10 F CB 1.081 40.235 39.000 0.257 0.000 1.259 10 F HN 0.486 nan 8.300 nan 0.000 0.478 11 R N 3.514 123.924 120.500 -0.150 0.000 3.422 11 R HA -0.166 4.171 4.340 -0.004 0.000 0.267 11 R C 1.025 177.257 176.300 -0.114 0.000 1.074 11 R CA 0.934 56.887 56.100 -0.245 0.000 0.718 11 R CB -1.853 28.160 30.300 -0.479 0.000 1.157 11 R HN 1.576 nan 8.270 nan 0.000 0.440 12 G N -0.780 108.014 108.800 -0.009 0.000 2.184 12 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.264 12 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.264 12 G C 0.042 174.963 174.900 0.035 0.000 0.975 12 G CA 1.044 46.150 45.100 0.011 0.000 0.642 12 G HN 0.428 nan 8.290 nan 0.000 0.536 13 K N -0.393 120.055 120.400 0.079 0.000 2.328 13 K HA 0.650 4.968 4.320 -0.004 0.000 0.246 13 K C 0.088 176.844 176.600 0.260 0.000 0.955 13 K CA -1.082 55.287 56.287 0.137 0.000 0.817 13 K CB 2.806 35.346 32.500 0.068 0.000 1.208 13 K HN 0.008 nan 8.250 nan 0.000 0.432 14 V N 2.075 122.133 119.914 0.240 0.000 2.529 14 V HA 0.267 4.385 4.120 -0.004 0.000 0.292 14 V C 0.112 176.442 176.094 0.393 0.000 1.028 14 V CA 0.301 62.745 62.300 0.240 0.000 1.074 14 V CB 0.388 32.305 31.823 0.156 0.000 0.958 14 V HN 0.924 nan 8.190 nan 0.000 0.481 15 A N 5.841 128.857 122.820 0.328 0.000 2.524 15 A HA 1.020 5.338 4.320 -0.004 0.000 0.286 15 A C -0.423 177.274 177.584 0.189 0.000 1.203 15 A CA -0.846 51.359 52.037 0.280 0.000 0.736 15 A CB 2.130 21.273 19.000 0.239 0.000 1.322 15 A HN 0.785 nan 8.150 nan 0.000 0.424 19 K N 3.692 124.062 120.400 -0.049 0.000 3.012 19 K HA -0.239 4.079 4.320 -0.004 0.000 0.259 19 K C 0.949 177.518 176.600 -0.052 0.000 0.989 19 K CA 0.955 57.214 56.287 -0.047 0.000 0.728 19 K CB -1.191 31.284 32.500 -0.042 0.000 1.260 19 K HN 1.303 nan 8.250 nan 0.000 0.480 20 G N 0.074 108.838 108.800 -0.060 0.000 2.153 20 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.252 20 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.252 20 G C -0.233 174.624 174.900 -0.072 0.000 0.994 20 G CA 0.374 45.435 45.100 -0.066 0.000 0.698 20 G HN 0.193 nan 8.290 nan 0.000 0.521 21 R N 0.257 120.714 120.500 -0.073 0.000 2.207 21 R HA 0.336 4.673 4.340 -0.004 0.000 0.334 21 R C 1.652 177.898 176.300 -0.091 0.000 1.013 21 R CA -0.128 55.931 56.100 -0.069 0.000 0.858 21 R CB 1.060 31.328 30.300 -0.053 0.000 1.094 21 R HN 0.677 nan 8.270 nan 0.000 0.457 22 K N 2.302 122.645 120.400 -0.094 0.000 2.211 22 K HA -0.134 4.184 4.320 -0.004 0.000 0.203 22 K C 0.969 177.531 176.600 -0.063 0.000 1.050 22 K CA 1.168 57.387 56.287 -0.114 0.000 0.945 22 K CB 0.241 32.680 32.500 -0.102 0.000 0.732 22 K HN 0.482 nan 8.250 nan 0.000 0.451 23 E N 1.359 121.535 120.200 -0.040 0.000 2.409 23 E HA -0.134 4.214 4.350 -0.004 0.000 0.198 23 E C -0.129 176.452 176.600 -0.032 0.000 1.024 23 E CA 0.669 57.057 56.400 -0.019 0.000 0.861 23 E CB -0.283 29.408 29.700 -0.014 0.000 0.788 23 E HN 0.317 nan 8.360 nan 0.000 0.521 24 N N 1.571 120.236 118.700 -0.058 0.000 2.990 24 N HA 0.156 4.893 4.740 -0.004 0.000 0.288 24 N C -1.129 174.311 175.510 -0.116 0.000 1.624 24 N CA -0.048 52.958 53.050 -0.073 0.000 0.961 24 N CB 1.366 39.815 38.487 -0.064 0.000 1.259 24 N HN -0.044 nan 8.380 nan 0.000 0.489 25 T N 1.455 115.924 114.554 -0.142 0.000 2.875 25 T HA 0.621 4.968 4.350 -0.004 0.000 0.284 25 T C 0.711 175.192 174.700 -0.364 0.000 0.995 25 T CA -0.481 61.464 62.100 -0.259 0.000 1.060 25 T CB 1.257 69.969 68.868 -0.260 0.000 0.967 25 T HN 0.305 nan 8.240 nan 0.000 0.476 26 I N -0.897 119.394 120.570 -0.465 0.000 2.785 26 I HA 0.801 4.969 4.170 -0.004 0.000 0.302 26 I C -1.644 174.097 176.117 -0.627 0.000 1.069 26 I CA -1.312 59.708 61.300 -0.466 0.000 1.045 26 I CB 1.968 39.767 38.000 -0.335 0.000 1.236 26 I HN 0.367 nan 8.210 nan 0.000 0.429 27 F N 3.276 123.166 119.950 -0.100 0.000 2.507 27 F HA 0.550 5.057 4.527 -0.033 0.000 0.325 27 F C -0.658 175.059 175.800 -0.137 0.000 1.116 27 F CA -0.593 57.392 58.000 -0.024 0.000 0.930 27 F CB 1.553 40.565 39.000 0.022 0.000 1.146 27 F HN 0.318 nan 8.300 nan 0.000 0.447 28 Y N 0.623 121.028 120.300 0.175 0.000 2.308 28 Y HA 0.237 4.785 4.550 -0.003 0.000 0.329 28 Y C 0.617 176.562 175.900 0.076 0.000 1.111 28 Y CA -0.844 57.302 58.100 0.076 0.000 1.179 28 Y CB 1.020 39.489 38.460 0.014 0.000 1.201 28 Y HN 0.551 nan 8.280 nan 0.000 0.483 29 E N 3.334 123.632 120.200 0.163 0.000 1.852 29 E HA 0.177 4.525 4.350 -0.004 0.000 0.276 29 E C -1.118 175.540 176.600 0.095 0.000 1.163 29 E CA -0.254 56.206 56.400 0.101 0.000 1.117 29 E CB -0.146 29.588 29.700 0.056 0.000 1.124 29 E HN 0.358 nan 8.360 nan 0.000 0.458 30 K N 2.467 122.931 120.400 0.105 0.000 2.565 30 K HA 0.196 4.513 4.320 -0.004 0.000 0.251 30 K C -1.798 174.839 176.600 0.062 0.000 0.956 30 K CA -0.781 55.546 56.287 0.067 0.000 0.809 30 K CB 1.450 33.977 32.500 0.046 0.000 1.267 30 K HN 0.278 nan 8.250 nan 0.000 0.438 31 D N 5.480 125.907 120.400 0.045 0.000 2.417 31 D HA 0.088 4.726 4.640 -0.004 0.000 0.250 31 D C -1.289 175.038 176.300 0.046 0.000 1.166 31 D CA -1.619 52.407 54.000 0.044 0.000 0.881 31 D CB 1.145 41.967 40.800 0.038 0.000 1.164 31 D HN 0.283 nan 8.370 nan 0.000 0.467 32 P HA -0.193 nan 4.420 nan 0.000 0.216 32 P C 1.360 178.687 177.300 0.045 0.000 1.150 32 P CA 0.721 63.855 63.100 0.057 0.000 0.837 32 P CB 0.241 31.985 31.700 0.074 0.000 0.786 33 V N 1.030 120.979 119.914 0.059 0.000 2.379 33 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 33 V C 2.608 178.710 176.094 0.014 0.000 1.044 33 V CA 1.823 64.164 62.300 0.069 0.000 1.036 33 V CB -1.254 30.640 31.823 0.118 0.000 0.664 33 V HN 0.139 nan 8.190 nan 0.000 0.453 34 E N 0.058 120.272 120.200 0.024 0.000 2.110 34 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 34 E C 2.226 178.814 176.600 -0.019 0.000 0.988 34 E CA 1.016 57.421 56.400 0.009 0.000 0.804 34 E CB -0.190 29.524 29.700 0.024 0.000 0.745 34 E HN 0.385 nan 8.360 nan 0.000 0.458 35 L N 1.238 122.456 121.223 -0.009 0.000 1.994 35 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 35 L C 2.322 179.162 176.870 -0.050 0.000 1.071 35 L CA 1.519 56.358 54.840 -0.001 0.000 0.745 35 L CB -0.642 41.431 42.059 0.024 0.000 0.892 35 L HN 0.031 nan 8.230 nan 0.000 0.431 36 V N 0.516 120.365 119.914 -0.110 0.000 2.343 36 V HA -0.270 3.847 4.120 -0.004 0.000 0.247 36 V C 2.618 178.461 176.094 -0.419 0.000 1.051 36 V CA 1.790 63.948 62.300 -0.237 0.000 1.036 36 V CB -0.519 31.146 31.823 -0.263 0.000 0.654 36 V HN 0.472 nan 8.190 nan 0.000 0.451 37 E N -0.125 119.806 120.200 -0.448 0.000 2.085 37 E HA -0.298 4.050 4.350 -0.004 0.000 0.194 37 E C 2.255 178.755 176.600 -0.168 0.000 0.994 37 E CA 1.478 57.634 56.400 -0.407 0.000 0.801 37 E CB -0.124 29.487 29.700 -0.149 0.000 0.743 37 E HN 0.378 nan 8.360 nan 0.000 0.453 38 K N 1.158 121.507 120.400 -0.085 0.000 2.057 38 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 38 K C 1.981 178.596 176.600 0.025 0.000 1.049 38 K CA 0.930 57.212 56.287 -0.009 0.000 0.931 38 K CB -0.275 32.239 32.500 0.023 0.000 0.714 38 K HN 0.056 nan 8.250 nan 0.000 0.440 39 L N 0.290 121.514 121.223 0.001 0.000 2.046 39 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 39 L C 2.162 179.114 176.870 0.136 0.000 1.077 39 L CA 0.751 55.642 54.840 0.086 0.000 0.747 39 L CB -0.504 41.491 42.059 -0.107 0.000 0.896 39 L HN 0.182 nan 8.230 nan 0.000 0.432 40 I N 0.187 120.735 120.570 -0.035 0.000 2.226 40 I HA -0.290 3.878 4.170 -0.004 0.000 0.245 40 I C 2.550 178.649 176.117 -0.029 0.000 1.100 40 I CA 1.565 62.827 61.300 -0.064 0.000 1.374 40 I CB -0.971 36.960 38.000 -0.115 0.000 1.057 40 I HN 0.452 nan 8.210 nan 0.000 0.413 41 E N 1.034 121.229 120.200 -0.008 0.000 2.106 41 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 41 E C 1.555 178.153 176.600 -0.003 0.000 0.984 41 E CA 0.940 57.341 56.400 0.002 0.000 0.806 41 E CB 0.124 29.833 29.700 0.014 0.000 0.750 41 E HN 0.332 nan 8.360 nan 0.000 0.458 42 E N -0.561 119.661 120.200 0.035 0.000 2.511 42 E HA -0.015 4.332 4.350 -0.004 0.000 0.196 42 E C 1.034 177.525 176.600 -0.181 0.000 1.066 42 E CA 0.766 57.169 56.400 0.005 0.000 0.871 42 E CB 0.607 30.408 29.700 0.168 0.000 0.863 42 E HN 0.525 nan 8.360 nan 0.000 0.520 43 G N 0.864 109.568 108.800 -0.160 0.000 2.176 43 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.232 43 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.232 43 G C 0.059 174.762 174.900 -0.329 0.000 0.986 43 G CA -0.265 44.679 45.100 -0.259 0.000 0.643 43 G HN 0.188 nan 8.290 nan 0.000 0.522 44 F N 1.797 121.684 119.950 -0.104 0.000 2.495 44 F HA 0.437 4.963 4.527 -0.002 0.000 0.365 44 F C 1.953 177.676 175.800 -0.128 0.000 1.090 44 F CA 0.953 58.889 58.000 -0.106 0.000 1.235 44 F CB 1.369 40.292 39.000 -0.127 0.000 1.119 44 F HN 0.095 nan 8.300 nan 0.000 0.562 45 T N 0.052 114.650 114.554 0.073 0.000 3.022 45 T HA 0.295 4.643 4.350 -0.004 0.000 0.250 45 T C -0.128 174.711 174.700 0.231 0.000 1.060 45 T CA -0.001 62.140 62.100 0.069 0.000 1.013 45 T CB 0.121 69.049 68.868 0.101 0.000 0.982 45 T HN 0.285 nan 8.240 nan 0.000 0.508 46 L N 0.992 122.323 121.223 0.180 0.000 2.438 46 L HA 0.697 5.035 4.340 -0.004 0.000 0.270 46 L C -1.808 175.125 176.870 0.105 0.000 0.972 46 L CA -1.381 53.557 54.840 0.163 0.000 0.831 46 L CB 1.918 44.056 42.059 0.131 0.000 1.273 46 L HN 0.186 nan 8.230 nan 0.000 0.405 47 I N 3.641 124.270 120.570 0.099 0.000 2.498 47 I HA 0.313 4.481 4.170 -0.004 0.000 0.290 47 I C -1.084 175.082 176.117 0.083 0.000 1.032 47 I CA -0.822 60.496 61.300 0.031 0.000 1.073 47 I CB 2.022 40.022 38.000 0.001 0.000 1.251 47 I HN 0.650 nan 8.210 nan 0.000 0.426 48 H N 5.612 124.660 119.070 -0.037 0.000 2.594 48 H HA 0.590 5.143 4.556 -0.004 0.000 0.304 48 H C -1.366 173.956 175.328 -0.011 0.000 1.068 48 H CA -0.236 55.802 56.048 -0.016 0.000 1.308 48 H CB 0.947 30.690 29.762 -0.032 0.000 1.409 48 H HN 0.259 nan 8.280 nan 0.000 0.460 49 V N 6.569 126.340 119.914 -0.237 0.000 2.540 49 V HA 0.310 4.428 4.120 -0.004 0.000 0.302 49 V C -0.701 175.256 176.094 -0.228 0.000 1.035 49 V CA -0.838 61.374 62.300 -0.146 0.000 0.873 49 V CB 1.827 33.608 31.823 -0.071 0.000 0.992 49 V HN 0.566 nan 8.190 nan 0.000 0.428 50 V N 3.187 123.037 119.914 -0.107 0.000 2.444 50 V HA 0.385 4.502 4.120 -0.004 0.000 0.294 50 V C -0.411 175.676 176.094 -0.012 0.000 1.022 50 V CA -0.579 61.675 62.300 -0.077 0.000 0.850 50 V CB 1.933 33.743 31.823 -0.021 0.000 0.992 50 V HN 0.901 nan 8.190 nan 0.000 0.426 51 D N 4.410 124.806 120.400 -0.006 0.000 2.453 51 D HA 0.242 4.880 4.640 -0.004 0.000 0.223 51 D C 0.931 177.269 176.300 0.063 0.000 1.183 51 D CA -0.004 54.025 54.000 0.049 0.000 0.933 51 D CB 0.978 41.810 40.800 0.054 0.000 1.038 51 D HN 0.470 nan 8.370 nan 0.000 0.513 52 L N 2.069 123.346 121.223 0.090 0.000 2.217 52 L HA -0.101 4.237 4.340 -0.004 0.000 0.211 52 L C 2.293 179.264 176.870 0.168 0.000 1.107 52 L CA 0.366 55.226 54.840 0.033 0.000 0.783 52 L CB -0.167 41.804 42.059 -0.146 0.000 0.919 52 L HN 0.268 nan 8.230 nan 0.000 0.442 53 S N 0.138 116.053 115.700 0.358 0.000 2.382 53 S HA -0.188 4.279 4.470 -0.004 0.000 0.228 53 S C 1.748 176.444 174.600 0.160 0.000 1.027 53 S CA 1.747 60.160 58.200 0.356 0.000 0.991 53 S CB -0.254 63.078 63.200 0.220 0.000 0.823 53 S HN 0.457 nan 8.310 nan 0.000 0.469 54 N N 1.329 120.081 118.700 0.086 0.000 2.207 54 N HA 0.078 4.815 4.740 -0.004 0.000 0.182 54 N C 1.635 177.120 175.510 -0.042 0.000 1.020 54 N CA 1.235 54.278 53.050 -0.012 0.000 0.858 54 N CB -0.399 38.053 38.487 -0.059 0.000 0.991 54 N HN 0.286 nan 8.380 nan 0.000 0.427 55 A N 0.243 123.052 122.820 -0.018 0.000 1.873 55 A HA -0.002 4.315 4.320 -0.004 0.000 0.215 55 A C 2.151 179.716 177.584 -0.033 0.000 1.186 55 A CA 1.196 53.210 52.037 -0.039 0.000 0.616 55 A CB -0.535 18.443 19.000 -0.037 0.000 0.823 55 A HN 0.377 nan 8.150 nan 0.000 0.442 56 I N -1.795 118.769 120.570 -0.010 0.000 2.927 56 I HA 0.004 4.172 4.170 -0.004 0.000 0.268 56 I C 1.554 177.698 176.117 0.044 0.000 1.153 56 I CA 0.731 62.027 61.300 -0.007 0.000 1.459 56 I CB 0.016 37.975 38.000 -0.068 0.000 1.149 56 I HN 0.274 nan 8.210 nan 0.000 0.443 57 E N 0.531 120.791 120.200 0.100 0.000 2.603 57 E HA 0.053 4.401 4.350 -0.004 0.000 0.211 57 E C -0.156 176.471 176.600 0.046 0.000 0.995 57 E CA -0.176 56.283 56.400 0.098 0.000 0.990 57 E CB 0.283 30.088 29.700 0.175 0.000 1.036 57 E HN 0.255 nan 8.360 nan 0.000 0.475 58 N N 1.478 120.185 118.700 0.012 0.000 2.710 58 N HA -0.203 4.535 4.740 -0.004 0.000 0.249 58 N C -1.182 174.319 175.510 -0.014 0.000 1.059 58 N CA 0.911 53.943 53.050 -0.030 0.000 0.720 58 N CB -0.930 37.536 38.487 -0.035 0.000 0.983 58 N HN 0.154 nan 8.380 nan 0.000 0.544 59 S N -1.832 113.878 115.700 0.017 0.000 2.549 59 S HA 0.703 5.171 4.470 -0.004 0.000 0.297 59 S C 1.185 175.807 174.600 0.036 0.000 1.115 59 S CA -0.063 58.152 58.200 0.025 0.000 1.059 59 S CB 1.467 64.686 63.200 0.033 0.000 1.046 59 S HN 0.439 nan 8.310 nan 0.000 0.506 60 G N 2.192 111.017 108.800 0.042 0.000 3.284 60 G HA2 0.161 4.118 3.960 -0.004 0.000 0.236 60 G HA3 0.161 4.118 3.960 -0.004 0.000 0.236 60 G C 0.701 175.636 174.900 0.059 0.000 1.158 60 G CA -0.270 44.874 45.100 0.073 0.000 0.774 60 G HN 0.846 nan 8.290 nan 0.000 0.545 61 E N 0.744 120.964 120.200 0.035 0.000 2.219 61 E HA -0.138 4.210 4.350 -0.004 0.000 0.198 61 E C 1.585 178.202 176.600 0.028 0.000 0.998 61 E CA 0.722 57.129 56.400 0.012 0.000 0.818 61 E CB 0.110 29.793 29.700 -0.029 0.000 0.741 61 E HN 0.261 nan 8.360 nan 0.000 0.477 62 N N 0.158 118.893 118.700 0.057 0.000 2.398 62 N HA 0.030 4.767 4.740 -0.004 0.000 0.188 62 N C 1.536 177.087 175.510 0.069 0.000 1.122 62 N CA 0.150 53.240 53.050 0.067 0.000 0.866 62 N CB 0.224 38.763 38.487 0.087 0.000 0.970 62 N HN 0.191 nan 8.380 nan 0.000 0.462 63 L N 1.732 122.999 121.223 0.074 0.000 2.012 63 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 63 L C -0.503 176.406 176.870 0.065 0.000 1.073 63 L CA 1.634 56.517 54.840 0.073 0.000 0.748 63 L CB -1.385 40.720 42.059 0.077 0.000 0.891 63 L HN 0.106 nan 8.230 nan 0.000 0.431 64 P HA -0.147 nan 4.420 nan 0.000 0.216 64 P C 1.860 179.199 177.300 0.065 0.000 1.150 64 P CA 1.404 64.535 63.100 0.051 0.000 0.837 64 P CB 0.019 31.741 31.700 0.036 0.000 0.786 65 V N 0.192 120.147 119.914 0.069 0.000 2.358 65 V HA -0.180 3.937 4.120 -0.004 0.000 0.246 65 V C 2.767 178.932 176.094 0.119 0.000 1.047 65 V CA 1.428 63.780 62.300 0.087 0.000 1.035 65 V CB -1.157 30.713 31.823 0.079 0.000 0.658 65 V HN 0.013 nan 8.190 nan 0.000 0.452 66 L N -0.344 120.946 121.223 0.111 0.000 2.201 66 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 66 L C 2.483 179.492 176.870 0.231 0.000 1.105 66 L CA 1.396 56.332 54.840 0.159 0.000 0.775 66 L CB -0.520 41.571 42.059 0.053 0.000 0.913 66 L HN 0.433 nan 8.230 nan 0.000 0.440 67 E N 0.083 120.369 120.200 0.143 0.000 2.158 67 E HA -0.151 4.196 4.350 -0.004 0.000 0.191 67 E C 1.997 178.648 176.600 0.086 0.000 0.982 67 E CA 0.644 57.107 56.400 0.106 0.000 0.823 67 E CB 0.111 29.849 29.700 0.065 0.000 0.766 67 E HN 0.442 nan 8.360 nan 0.000 0.468 68 K N 0.530 120.992 120.400 0.102 0.000 2.217 68 K HA 0.004 4.321 4.320 -0.004 0.000 0.202 68 K C 1.851 178.545 176.600 0.157 0.000 1.051 68 K CA 0.582 56.929 56.287 0.101 0.000 0.952 68 K CB 0.148 32.712 32.500 0.107 0.000 0.736 68 K HN 0.105 nan 8.250 nan 0.000 0.453 69 L N 1.035 122.393 121.223 0.225 0.000 2.558 69 L HA -0.021 4.317 4.340 -0.004 0.000 0.225 69 L C 2.148 179.162 176.870 0.240 0.000 1.128 69 L CA 0.223 55.280 54.840 0.362 0.000 0.868 69 L CB -0.217 42.067 42.059 0.374 0.000 1.006 69 L HN 0.184 nan 8.230 nan 0.000 0.454 70 S N -0.578 115.164 115.700 0.069 0.000 2.440 70 S HA -0.264 4.204 4.470 -0.004 0.000 0.238 70 S C 1.720 176.170 174.600 -0.250 0.000 1.010 70 S CA 1.331 59.424 58.200 -0.178 0.000 0.972 70 S CB -0.275 62.842 63.200 -0.138 0.000 0.774 70 S HN 0.579 nan 8.310 nan 0.000 0.501 71 E N 0.403 120.418 120.200 -0.307 0.000 2.265 71 E HA -0.121 4.226 4.350 -0.004 0.000 0.196 71 E C 0.291 176.483 176.600 -0.679 0.000 0.996 71 E CA 1.014 57.069 56.400 -0.575 0.000 0.832 71 E CB -0.111 29.072 29.700 -0.862 0.000 0.756 71 E HN 0.790 nan 8.360 nan 0.000 0.491 72 F N -1.108 118.843 119.950 0.002 0.000 2.683 72 F HA 0.440 4.964 4.527 -0.005 0.000 0.306 72 F C 1.656 177.458 175.800 0.004 0.000 1.102 72 F CA 0.040 58.085 58.000 0.075 0.000 1.244 72 F CB 0.233 39.309 39.000 0.126 0.000 1.029 72 F HN -0.007 nan 8.300 nan 0.000 0.545 73 A N 0.459 123.226 122.820 -0.090 0.000 1.997 73 A HA -0.279 4.038 4.320 -0.004 0.000 0.221 73 A C 2.206 179.680 177.584 -0.183 0.000 1.172 73 A CA 2.132 53.964 52.037 -0.342 0.000 0.645 73 A CB -0.622 17.845 19.000 -0.888 0.000 0.813 73 A HN 0.500 nan 8.150 nan 0.000 0.454 74 E N -1.157 118.911 120.200 -0.221 0.000 2.338 74 E HA -0.176 4.171 4.350 -0.004 0.000 0.197 74 E C 0.712 177.103 176.600 -0.349 0.000 1.007 74 E CA 0.748 56.961 56.400 -0.312 0.000 0.849 74 E CB -0.066 29.369 29.700 -0.441 0.000 0.774 74 E HN 0.798 nan 8.360 nan 0.000 0.506 75 H N -0.890 118.232 119.070 0.086 0.000 2.505 75 H HA 0.284 4.838 4.556 -0.004 0.000 0.286 75 H C -0.183 175.218 175.328 0.121 0.000 1.072 75 H CA 0.119 56.230 56.048 0.105 0.000 1.141 75 H CB 0.428 30.265 29.762 0.125 0.000 1.550 75 H HN 0.089 nan 8.280 nan 0.000 0.547 76 I N 2.298 122.991 120.570 0.205 0.000 2.498 76 I HA 0.145 4.313 4.170 -0.004 0.000 0.290 76 I C -0.333 175.907 176.117 0.205 0.000 1.032 76 I CA -0.901 60.536 61.300 0.228 0.000 1.073 76 I CB 2.285 40.502 38.000 0.362 0.000 1.251 76 I HN 0.032 nan 8.210 nan 0.000 0.426 77 Q N 6.059 125.927 119.800 0.114 0.000 2.333 77 Q HA 0.666 5.003 4.340 -0.004 0.000 0.265 77 Q C -1.153 174.801 176.000 -0.077 0.000 0.989 77 Q CA -0.737 55.103 55.803 0.061 0.000 0.842 77 Q CB 2.816 31.603 28.738 0.082 0.000 1.262 77 Q HN 0.549 nan 8.270 nan 0.000 0.451 78 I N 1.820 122.333 120.570 -0.095 0.000 2.460 78 I HA 0.754 4.922 4.170 -0.004 0.000 0.298 78 I C -0.461 175.558 176.117 -0.164 0.000 0.989 78 I CA -0.221 60.948 61.300 -0.219 0.000 1.173 78 I CB 1.801 39.557 38.000 -0.407 0.000 1.338 78 I HN 0.818 nan 8.210 nan 0.000 0.456 79 G N 3.475 112.166 108.800 -0.181 0.000 2.733 79 G HA2 0.672 4.629 3.960 -0.004 0.000 0.288 79 G HA3 0.672 4.629 3.960 -0.004 0.000 0.288 79 G C -0.624 174.249 174.900 -0.044 0.000 1.373 79 G CA -0.633 44.414 45.100 -0.088 0.000 0.895 79 G HN 1.326 nan 8.290 nan 0.000 0.479 80 G N -1.733 107.062 108.800 -0.009 0.000 2.499 80 G HA2 0.478 4.435 3.960 -0.004 0.000 0.474 80 G HA3 0.478 4.435 3.960 -0.004 0.000 0.474 80 G C 0.884 175.776 174.900 -0.014 0.000 1.044 80 G CA 0.715 45.811 45.100 -0.006 0.000 1.316 80 G HN 2.519 nan 8.290 nan 0.000 0.617 81 G N 0.000 108.776 108.800 -0.041 0.000 2.160 81 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.251 81 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.251 81 G C 0.554 175.396 174.900 -0.096 0.000 1.008 81 G CA 0.394 45.437 45.100 -0.094 0.000 0.724 81 G HN 1.580 nan 8.290 nan 0.000 0.514 82 I N 0.445 121.035 120.570 0.034 0.000 2.293 82 I HA 0.222 4.390 4.170 -0.004 0.000 0.299 82 I C 1.476 177.671 176.117 0.131 0.000 1.153 82 I CA 0.076 61.481 61.300 0.175 0.000 1.302 82 I CB 0.211 38.363 38.000 0.252 0.000 1.460 82 I HN 0.160 nan 8.210 nan 0.000 0.552 83 R N 3.020 123.520 120.500 -0.001 0.000 2.535 83 R HA 0.178 4.515 4.340 -0.004 0.000 0.323 83 R C -0.020 176.112 176.300 -0.280 0.000 0.979 83 R CA -0.097 55.864 56.100 -0.231 0.000 1.120 83 R CB 0.640 30.809 30.300 -0.219 0.000 1.306 83 R HN 0.614 nan 8.270 nan 0.000 0.540 84 S N -1.238 114.496 115.700 0.056 0.000 2.564 84 S HA 0.353 4.821 4.470 -0.004 0.000 0.274 84 S C 0.589 175.424 174.600 0.391 0.000 1.124 84 S CA -0.899 57.390 58.200 0.148 0.000 0.869 84 S CB 1.647 64.900 63.200 0.089 0.000 1.105 84 S HN 0.017 nan 8.310 nan 0.000 0.472 85 L N 0.796 122.239 121.223 0.368 0.000 2.141 85 L HA -0.036 4.302 4.340 -0.004 0.000 0.209 85 L C 1.804 178.777 176.870 0.171 0.000 1.094 85 L CA 1.163 56.162 54.840 0.265 0.000 0.763 85 L CB -0.504 41.670 42.059 0.192 0.000 0.908 85 L HN 0.708 nan 8.230 nan 0.000 0.437 86 D N -0.603 119.894 120.400 0.161 0.000 2.117 86 D HA -0.245 4.392 4.640 -0.004 0.000 0.197 86 D C 1.931 178.324 176.300 0.155 0.000 0.987 86 D CA 1.468 55.545 54.000 0.130 0.000 0.829 86 D CB -0.153 40.719 40.800 0.119 0.000 0.961 86 D HN 0.292 nan 8.370 nan 0.000 0.460 87 Y N 1.455 121.799 120.300 0.073 0.000 2.263 87 Y HA -0.052 4.495 4.550 -0.004 0.000 0.292 87 Y C 2.308 178.250 175.900 0.070 0.000 1.130 87 Y CA 1.186 59.325 58.100 0.064 0.000 1.179 87 Y CB -0.291 38.205 38.460 0.060 0.000 0.998 87 Y HN -0.065 nan 8.280 nan 0.000 0.532 88 A N 0.075 122.991 122.820 0.161 0.000 1.902 88 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 88 A C 2.083 179.660 177.584 -0.013 0.000 1.181 88 A CA 1.915 53.989 52.037 0.062 0.000 0.623 88 A CB -0.654 18.390 19.000 0.073 0.000 0.818 88 A HN 0.591 nan 8.150 nan 0.000 0.443 89 E N -0.517 119.686 120.200 0.006 0.000 2.110 89 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 89 E C 2.087 178.665 176.600 -0.038 0.000 0.988 89 E CA 1.363 57.758 56.400 -0.009 0.000 0.804 89 E CB -0.123 29.583 29.700 0.011 0.000 0.745 89 E HN 0.686 nan 8.360 nan 0.000 0.458 90 K N 1.077 121.429 120.400 -0.080 0.000 2.026 90 K HA -0.143 4.175 4.320 -0.004 0.000 0.208 90 K C 2.137 178.666 176.600 -0.119 0.000 1.048 90 K CA 0.955 57.173 56.287 -0.116 0.000 0.929 90 K CB -0.035 32.352 32.500 -0.188 0.000 0.713 90 K HN 0.072 nan 8.250 nan 0.000 0.439 91 L N 0.478 121.590 121.223 -0.185 0.000 2.083 91 L HA -0.141 4.197 4.340 -0.004 0.000 0.209 91 L C 2.724 179.655 176.870 0.103 0.000 1.083 91 L CA 1.064 55.883 54.840 -0.035 0.000 0.752 91 L CB -0.407 41.580 42.059 -0.119 0.000 0.899 91 L HN 0.189 nan 8.230 nan 0.000 0.433 92 R N 1.159 121.674 120.500 0.025 0.000 2.096 92 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 92 R C 2.187 178.478 176.300 -0.015 0.000 1.127 92 R CA 1.559 57.669 56.100 0.016 0.000 0.968 92 R CB -0.346 29.951 30.300 -0.005 0.000 0.861 92 R HN 0.219 nan 8.270 nan 0.000 0.440 93 K N 0.058 120.447 120.400 -0.019 0.000 2.147 93 K HA -0.079 4.239 4.320 -0.004 0.000 0.205 93 K C 1.421 177.994 176.600 -0.045 0.000 1.049 93 K CA 1.315 57.583 56.287 -0.031 0.000 0.936 93 K CB -0.072 32.413 32.500 -0.025 0.000 0.722 93 K HN 0.289 nan 8.250 nan 0.000 0.446 94 L N -0.359 120.849 121.223 -0.025 0.000 2.599 94 L HA 0.091 4.428 4.340 -0.004 0.000 0.230 94 L C 1.196 177.910 176.870 -0.261 0.000 1.141 94 L CA 0.622 55.422 54.840 -0.066 0.000 0.877 94 L CB 0.117 42.236 42.059 0.099 0.000 1.009 94 L HN 0.637 nan 8.230 nan 0.000 0.447 95 G N -1.463 107.208 108.800 -0.215 0.000 2.179 95 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.220 95 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.220 95 G C -0.074 174.636 174.900 -0.318 0.000 0.990 95 G CA -0.569 44.358 45.100 -0.288 0.000 0.646 95 G HN 0.231 nan 8.290 nan 0.000 0.517 96 Y N 1.126 121.401 120.300 -0.042 0.000 2.613 96 Y HA 0.502 5.051 4.550 -0.002 0.000 0.354 96 Y C 1.663 177.541 175.900 -0.036 0.000 1.063 96 Y CA 0.177 58.257 58.100 -0.034 0.000 1.384 96 Y CB 0.637 39.076 38.460 -0.034 0.000 1.199 96 Y HN 0.242 nan 8.280 nan 0.000 0.517 97 R N 1.836 122.373 120.500 0.063 0.000 2.100 97 R HA 0.134 4.472 4.340 -0.004 0.000 0.220 97 R C 0.230 176.558 176.300 0.046 0.000 1.091 97 R CA 0.423 56.540 56.100 0.030 0.000 0.986 97 R CB 0.318 30.614 30.300 -0.007 0.000 0.888 97 R HN 0.499 nan 8.270 nan 0.000 0.444 98 R N 1.587 122.128 120.500 0.069 0.000 2.210 98 R HA 0.154 4.492 4.340 -0.004 0.000 0.338 98 R C -0.782 175.560 176.300 0.070 0.000 1.062 98 R CA 0.068 56.208 56.100 0.067 0.000 0.902 98 R CB 1.382 31.727 30.300 0.075 0.000 1.050 98 R HN 0.236 nan 8.270 nan 0.000 0.461 99 Q N 2.978 122.809 119.800 0.051 0.000 2.340 99 Q HA 0.381 4.719 4.340 -0.004 0.000 0.268 99 Q C -0.554 175.477 176.000 0.051 0.000 1.031 99 Q CA -0.917 54.910 55.803 0.040 0.000 0.804 99 Q CB 2.519 31.280 28.738 0.039 0.000 1.286 99 Q HN 0.350 nan 8.270 nan 0.000 0.448 100 I N 3.684 124.276 120.570 0.036 0.000 2.371 100 I HA 0.261 4.428 4.170 -0.004 0.000 0.290 100 I C 0.244 176.402 176.117 0.068 0.000 1.028 100 I CA -0.265 61.067 61.300 0.053 0.000 1.345 100 I CB 0.316 38.333 38.000 0.029 0.000 1.407 100 I HN 0.382 nan 8.210 nan 0.000 0.501 101 V N 2.768 122.736 119.914 0.091 0.000 3.078 101 V HA 0.855 4.973 4.120 -0.004 0.000 0.311 101 V C -0.233 175.887 176.094 0.044 0.000 1.138 101 V CA -0.338 62.038 62.300 0.127 0.000 1.007 101 V CB 2.010 33.999 31.823 0.276 0.000 1.045 101 V HN 0.769 nan 8.190 nan 0.000 0.432 102 S N 0.333 116.024 115.700 -0.015 0.000 5.461 102 S HA 0.086 4.553 4.470 -0.004 0.000 0.132 102 S C 1.805 176.272 174.600 -0.222 0.000 1.056 102 S CA 0.982 59.061 58.200 -0.202 0.000 1.361 102 S CB -0.134 62.848 63.200 -0.363 0.000 2.077 102 S HN 1.709 nan 8.310 nan 0.000 0.692 103 S N 1.987 117.504 115.700 -0.306 0.000 2.374 103 S HA -0.175 4.292 4.470 -0.004 0.000 0.227 103 S C 1.794 176.235 174.600 -0.265 0.000 1.037 103 S CA 2.048 60.048 58.200 -0.333 0.000 1.024 103 S CB -0.650 62.410 63.200 -0.234 0.000 0.861 103 S HN 0.410 nan 8.310 nan 0.000 0.456 104 K N 1.374 121.637 120.400 -0.229 0.000 2.097 104 K HA 0.064 4.382 4.320 -0.004 0.000 0.206 104 K C 1.869 178.327 176.600 -0.236 0.000 1.049 104 K CA 1.549 57.639 56.287 -0.328 0.000 0.933 104 K CB -0.950 31.169 32.500 -0.635 0.000 0.717 104 K HN 0.332 nan 8.250 nan 0.000 0.442 105 V N 0.941 120.811 119.914 -0.074 0.000 2.427 105 V HA -0.188 3.930 4.120 -0.004 0.000 0.248 105 V C 2.174 178.135 176.094 -0.222 0.000 1.051 105 V CA 1.563 63.839 62.300 -0.039 0.000 1.048 105 V CB -0.386 31.475 31.823 0.062 0.000 0.666 105 V HN 0.272 nan 8.190 nan 0.000 0.456 106 L N -0.498 120.531 121.223 -0.323 0.000 2.141 106 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 106 L C 2.471 179.205 176.870 -0.226 0.000 1.094 106 L CA 1.460 55.984 54.840 -0.527 0.000 0.763 106 L CB -0.485 40.954 42.059 -1.033 0.000 0.908 106 L HN 0.379 nan 8.230 nan 0.000 0.437 107 E N -0.679 119.423 120.200 -0.162 0.000 2.076 107 E HA -0.120 4.228 4.350 -0.004 0.000 0.190 107 E C 0.217 176.781 176.600 -0.060 0.000 0.979 107 E CA 0.725 57.096 56.400 -0.048 0.000 0.807 107 E CB 0.282 29.931 29.700 -0.084 0.000 0.761 107 E HN 0.162 nan 8.360 nan 0.000 0.454 108 D N -0.688 119.644 120.400 -0.114 0.000 2.364 108 D HA 0.079 4.716 4.640 -0.004 0.000 0.251 108 D C -2.114 174.118 176.300 -0.114 0.000 1.282 108 D CA -2.128 51.816 54.000 -0.092 0.000 0.927 108 D CB 1.162 41.923 40.800 -0.064 0.000 1.267 108 D HN -0.209 nan 8.370 nan 0.000 0.531 109 P HA -0.158 nan 4.420 nan 0.000 0.223 109 P C 1.156 178.297 177.300 -0.266 0.000 1.144 109 P CA 0.724 63.534 63.100 -0.483 0.000 0.783 109 P CB 0.126 31.128 31.700 -1.163 0.000 0.771 110 S N -1.560 114.100 115.700 -0.066 0.000 2.507 110 S HA -0.145 4.323 4.470 -0.004 0.000 0.235 110 S C 1.779 176.478 174.600 0.166 0.000 0.988 110 S CA 0.123 58.415 58.200 0.153 0.000 0.944 110 S CB -1.582 61.715 63.200 0.162 0.000 0.762 110 S HN -0.052 nan 8.310 nan 0.000 0.526 111 F N 2.597 122.532 119.950 -0.026 0.000 2.161 111 F HA 0.013 4.537 4.527 -0.004 0.000 0.300 111 F C 1.771 177.579 175.800 0.012 0.000 1.089 111 F CA 0.792 58.787 58.000 -0.009 0.000 1.282 111 F CB -0.544 38.439 39.000 -0.029 0.000 1.010 111 F HN 0.182 nan 8.300 nan 0.000 0.485 112 L N -0.177 121.059 121.223 0.021 0.000 2.012 112 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 112 L C 2.614 179.450 176.870 -0.058 0.000 1.073 112 L CA 1.436 56.244 54.840 -0.054 0.000 0.748 112 L CB -0.739 41.336 42.059 0.026 0.000 0.891 112 L HN -0.010 nan 8.230 nan 0.000 0.431 113 K N -0.283 120.128 120.400 0.018 0.000 2.057 113 K HA -0.057 4.260 4.320 -0.004 0.000 0.206 113 K C 2.280 178.865 176.600 -0.025 0.000 1.050 113 K CA 1.240 57.536 56.287 0.016 0.000 0.935 113 K CB -0.327 32.211 32.500 0.063 0.000 0.715 113 K HN 0.198 nan 8.250 nan 0.000 0.439 114 S N 1.753 117.432 115.700 -0.035 0.000 2.382 114 S HA -0.061 4.407 4.470 -0.004 0.000 0.228 114 S C 2.059 176.582 174.600 -0.128 0.000 1.027 114 S CA 0.925 59.096 58.200 -0.049 0.000 0.991 114 S CB -0.193 63.012 63.200 0.007 0.000 0.823 114 S HN 0.199 nan 8.310 nan 0.000 0.469 115 L N 0.732 121.803 121.223 -0.255 0.000 2.093 115 L HA -0.016 4.322 4.340 -0.004 0.000 0.208 115 L C 2.631 179.423 176.870 -0.130 0.000 1.085 115 L CA 1.028 55.711 54.840 -0.262 0.000 0.755 115 L CB -0.378 41.445 42.059 -0.394 0.000 0.904 115 L HN 0.203 nan 8.230 nan 0.000 0.435 116 R N 0.046 120.489 120.500 -0.095 0.000 2.148 116 R HA -0.156 4.182 4.340 -0.004 0.000 0.227 116 R C 1.963 178.240 176.300 -0.038 0.000 1.103 116 R CA 0.925 56.995 56.100 -0.051 0.000 0.983 116 R CB -0.131 30.150 30.300 -0.031 0.000 0.874 116 R HN 0.409 nan 8.270 nan 0.000 0.451 117 E N 0.711 120.888 120.200 -0.038 0.000 2.268 117 E HA -0.122 4.226 4.350 -0.004 0.000 0.195 117 E C 1.263 177.850 176.600 -0.023 0.000 0.995 117 E CA 0.816 57.202 56.400 -0.023 0.000 0.836 117 E CB 0.136 29.827 29.700 -0.015 0.000 0.763 117 E HN 0.459 nan 8.360 nan 0.000 0.491 118 I N -2.606 117.943 120.570 -0.034 0.000 3.877 118 I HA 0.271 4.439 4.170 -0.004 0.000 0.332 118 I C -0.336 175.764 176.117 -0.029 0.000 1.525 118 I CA -0.351 60.932 61.300 -0.028 0.000 1.146 118 I CB 0.284 38.267 38.000 -0.028 0.000 1.137 118 I HN -0.183 nan 8.210 nan 0.000 0.424 119 D N 1.368 121.751 120.400 -0.028 0.000 2.697 119 D HA -0.160 4.477 4.640 -0.004 0.000 0.238 119 D C -0.798 175.487 176.300 -0.025 0.000 1.152 119 D CA 0.529 54.514 54.000 -0.024 0.000 0.666 119 D CB -0.698 40.089 40.800 -0.021 0.000 1.037 119 D HN 0.261 nan 8.370 nan 0.000 0.423 120 V N 0.989 120.883 119.914 -0.034 0.000 2.628 120 V HA 0.499 4.616 4.120 -0.004 0.000 0.306 120 V C 0.297 176.375 176.094 -0.026 0.000 1.045 120 V CA -0.749 61.534 62.300 -0.029 0.000 0.905 120 V CB 1.945 33.737 31.823 -0.052 0.000 0.997 120 V HN 0.222 nan 8.190 nan 0.000 0.436 121 E N 7.145 127.343 120.200 -0.004 0.000 2.014 121 E HA 0.348 4.696 4.350 -0.004 0.000 0.275 121 E C -2.506 174.105 176.600 0.017 0.000 0.997 121 E CA -2.369 54.036 56.400 0.009 0.000 0.804 121 E CB 1.238 30.953 29.700 0.025 0.000 1.090 121 E HN 0.352 nan 8.360 nan 0.000 0.401 122 P HA 0.044 nan 4.420 nan 0.000 0.279 122 P C -0.643 176.710 177.300 0.088 0.000 1.318 122 P CA -0.274 62.840 63.100 0.024 0.000 0.819 122 P CB 0.753 32.438 31.700 -0.024 0.000 0.927 123 V N 6.316 126.294 119.914 0.106 0.000 2.353 123 V HA 0.139 4.256 4.120 -0.004 0.000 0.264 123 V C 0.487 176.691 176.094 0.184 0.000 1.049 123 V CA -0.594 61.789 62.300 0.140 0.000 0.896 123 V CB -0.174 31.720 31.823 0.118 0.000 1.025 123 V HN 0.403 nan 8.190 nan 0.000 0.475 124 F N 5.304 125.294 119.950 0.066 0.000 2.504 124 F HA 0.311 4.837 4.527 -0.002 0.000 0.369 124 F C 1.045 176.910 175.800 0.107 0.000 1.082 124 F CA -0.429 57.612 58.000 0.069 0.000 1.216 124 F CB 0.999 40.032 39.000 0.055 0.000 1.108 124 F HN 0.539 nan 8.300 nan 0.000 0.554 125 S N 7.732 123.069 115.700 -0.604 0.000 2.409 125 S HA 0.378 4.846 4.470 -0.004 0.000 0.308 125 S C -0.725 173.536 174.600 -0.566 0.000 1.080 125 S CA -0.897 57.066 58.200 -0.394 0.000 1.081 125 S CB 0.553 63.644 63.200 -0.182 0.000 1.009 125 S HN 0.690 nan 8.310 nan 0.000 0.502 126 L N 3.511 124.596 121.223 -0.229 0.000 2.261 126 L HA 0.533 4.871 4.340 -0.004 0.000 0.289 126 L C -1.117 175.740 176.870 -0.022 0.000 1.059 126 L CA 0.050 54.920 54.840 0.051 0.000 0.816 126 L CB 0.338 42.564 42.059 0.279 0.000 1.191 126 L HN 0.521 nan 8.230 nan 0.000 0.431 127 D N 3.078 123.257 120.400 -0.368 0.000 2.198 127 D HA 0.595 5.233 4.640 -0.004 0.000 0.245 127 D C -0.076 175.969 176.300 -0.425 0.000 1.079 127 D CA 0.134 53.873 54.000 -0.435 0.000 0.854 127 D CB 1.651 42.120 40.800 -0.550 0.000 1.148 127 D HN 0.670 nan 8.370 nan 0.000 0.456 128 T N -0.553 113.880 114.554 -0.202 0.000 2.896 128 T HA 0.744 5.092 4.350 -0.004 0.000 0.297 128 T C -0.579 174.049 174.700 -0.120 0.000 1.108 128 T CA -1.126 60.905 62.100 -0.115 0.000 1.004 128 T CB 2.266 71.185 68.868 0.085 0.000 1.159 128 T HN 0.336 nan 8.240 nan 0.000 0.499 129 R N 0.113 120.560 120.500 -0.089 0.000 2.510 129 R HA 0.529 4.867 4.340 -0.004 0.000 0.287 129 R C 0.680 176.945 176.300 -0.057 0.000 1.084 129 R CA 0.298 56.347 56.100 -0.085 0.000 0.934 129 R CB 0.872 31.123 30.300 -0.081 0.000 1.201 129 R HN 1.533 nan 8.270 nan 0.000 0.431 130 G N 2.182 110.946 108.800 -0.060 0.000 2.225 130 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.267 130 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.267 130 G C 0.786 175.669 174.900 -0.027 0.000 1.024 130 G CA 0.597 45.672 45.100 -0.043 0.000 0.784 130 G HN 1.660 nan 8.290 nan 0.000 0.507 131 G N -1.838 106.950 108.800 -0.021 0.000 2.179 131 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.260 131 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.260 131 G C 0.362 175.263 174.900 0.002 0.000 0.977 131 G CA 1.025 46.123 45.100 -0.003 0.000 0.641 131 G HN 1.078 nan 8.290 nan 0.000 0.533 132 R N -0.325 120.171 120.500 -0.006 0.000 2.532 132 R HA 0.578 4.916 4.340 -0.004 0.000 0.295 132 R C 0.233 176.522 176.300 -0.018 0.000 0.968 132 R CA -0.880 55.220 56.100 0.001 0.000 0.916 132 R CB 2.144 32.446 30.300 0.002 0.000 1.124 132 R HN 0.056 nan 8.270 nan 0.000 0.463 133 V N 2.065 121.983 119.914 0.006 0.000 2.540 133 V HA 0.159 4.276 4.120 -0.004 0.000 0.297 133 V C 0.308 176.349 176.094 -0.090 0.000 1.024 133 V CA 0.301 62.573 62.300 -0.046 0.000 1.105 133 V CB 0.921 32.812 31.823 0.113 0.000 0.938 133 V HN 0.904 nan 8.190 nan 0.000 0.482 134 A N 6.536 129.178 122.820 -0.296 0.000 2.763 134 A HA 0.753 5.071 4.320 -0.004 0.000 0.325 134 A C -0.959 176.443 177.584 -0.302 0.000 1.209 134 A CA -0.323 51.593 52.037 -0.202 0.000 0.764 134 A CB 0.058 18.967 19.000 -0.151 0.000 1.120 134 A HN 0.542 nan 8.150 nan 0.000 0.463 135 F N 0.945 120.946 119.950 0.085 0.000 2.495 135 F HA 0.437 4.961 4.527 -0.005 0.000 0.327 135 F C 1.386 177.235 175.800 0.083 0.000 1.103 135 F CA -1.047 56.987 58.000 0.056 0.000 0.949 135 F CB 2.215 41.234 39.000 0.030 0.000 1.142 135 F HN 0.633 nan 8.300 nan 0.000 0.457 136 K N 1.785 122.343 120.400 0.263 0.000 2.059 136 K HA -0.174 4.144 4.320 -0.004 0.000 0.212 136 K C 1.600 178.306 176.600 0.176 0.000 1.050 136 K CA 1.951 58.334 56.287 0.160 0.000 0.927 136 K CB -0.400 32.160 32.500 0.100 0.000 0.714 136 K HN 0.902 nan 8.250 nan 0.000 0.447 137 G N -1.373 107.555 108.800 0.214 0.000 3.189 137 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.225 137 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.225 137 G C -0.227 174.953 174.900 0.467 0.000 1.159 137 G CA -0.371 44.880 45.100 0.253 0.000 0.763 137 G HN 0.290 nan 8.290 nan 0.000 0.549 138 W N 0.665 122.030 121.300 0.109 0.000 1.894 138 W HA 0.475 5.132 4.660 -0.004 0.000 0.342 138 W C 1.154 177.732 176.519 0.099 0.000 0.861 138 W CA -0.950 56.462 57.345 0.111 0.000 2.584 138 W CB -0.159 29.407 29.460 0.176 0.000 1.373 138 W HN -0.004 nan 8.180 nan 0.000 0.599 139 L N 0.540 121.885 121.223 0.203 0.000 2.291 139 L HA -0.018 4.319 4.340 -0.004 0.000 0.214 139 L C 2.109 179.007 176.870 0.048 0.000 1.120 139 L CA 1.333 56.243 54.840 0.116 0.000 0.799 139 L CB -0.382 41.728 42.059 0.085 0.000 0.925 139 L HN 0.091 nan 8.230 nan 0.000 0.446 140 A N -1.704 121.116 122.820 0.000 0.000 2.348 140 A HA 0.101 4.419 4.320 -0.004 0.000 0.224 140 A C 0.648 178.172 177.584 -0.101 0.000 1.227 140 A CA -0.210 51.800 52.037 -0.045 0.000 0.885 140 A CB 0.066 19.034 19.000 -0.053 0.000 0.933 140 A HN 0.091 nan 8.150 nan 0.000 0.506 141 E N 0.619 120.725 120.200 -0.156 0.000 2.442 141 E HA -0.049 4.299 4.350 -0.004 0.000 0.262 141 E C 0.694 177.220 176.600 -0.124 0.000 1.004 141 E CA 0.110 56.353 56.400 -0.262 0.000 0.928 141 E CB 0.666 30.110 29.700 -0.427 0.000 0.937 141 E HN 0.605 nan 8.360 nan 0.000 0.446 142 E N 2.429 122.549 120.200 -0.132 0.000 2.051 142 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 142 E C -0.282 176.306 176.600 -0.020 0.000 0.991 142 E CA 0.984 57.346 56.400 -0.064 0.000 0.799 142 E CB 0.313 29.974 29.700 -0.064 0.000 0.748 142 E HN 0.418 nan 8.360 nan 0.000 0.449 143 E N 0.429 120.624 120.200 -0.007 0.000 2.146 143 E HA 0.192 4.540 4.350 -0.004 0.000 0.282 143 E C 0.085 176.757 176.600 0.121 0.000 0.989 143 E CA -0.118 56.316 56.400 0.056 0.000 0.799 143 E CB 1.314 31.061 29.700 0.078 0.000 1.088 143 E HN 0.363 nan 8.360 nan 0.000 0.397 144 I N -0.290 120.344 120.570 0.107 0.000 3.597 144 I HA 0.295 4.462 4.170 -0.004 0.000 0.323 144 I C -0.133 176.042 176.117 0.097 0.000 1.535 144 I CA -0.438 60.942 61.300 0.133 0.000 1.028 144 I CB 0.648 38.709 38.000 0.102 0.000 1.354 144 I HN 0.230 nan 8.210 nan 0.000 0.544 145 D N 3.212 123.666 120.400 0.090 0.000 2.313 145 D HA 0.250 4.888 4.640 -0.004 0.000 0.239 145 D C -1.709 174.636 176.300 0.075 0.000 1.142 145 D CA -1.513 52.525 54.000 0.063 0.000 0.847 145 D CB 2.254 43.084 40.800 0.050 0.000 1.082 145 D HN -0.006 nan 8.370 nan 0.000 0.480 146 P HA -0.195 nan 4.420 nan 0.000 0.215 146 P C 1.670 179.000 177.300 0.049 0.000 1.163 146 P CA 0.770 63.901 63.100 0.052 0.000 0.894 146 P CB 0.301 31.993 31.700 -0.014 0.000 0.791 147 V N -0.331 119.597 119.914 0.025 0.000 2.332 147 V HA -0.252 3.866 4.120 -0.004 0.000 0.248 147 V C 2.366 178.484 176.094 0.040 0.000 1.055 147 V CA 2.439 64.754 62.300 0.024 0.000 1.038 147 V CB -1.526 30.306 31.823 0.015 0.000 0.651 147 V HN 0.161 nan 8.190 nan 0.000 0.450 148 S N 0.273 116.003 115.700 0.050 0.000 2.359 148 S HA -0.203 4.264 4.470 -0.004 0.000 0.224 148 S C 1.906 176.550 174.600 0.074 0.000 1.035 148 S CA 1.859 60.095 58.200 0.059 0.000 1.018 148 S CB -0.495 62.745 63.200 0.066 0.000 0.876 148 S HN 0.463 nan 8.310 nan 0.000 0.448 149 L N 2.023 123.303 121.223 0.096 0.000 2.017 149 L HA 0.001 4.339 4.340 -0.004 0.000 0.208 149 L C 1.965 178.853 176.870 0.030 0.000 1.073 149 L CA 1.625 56.526 54.840 0.100 0.000 0.745 149 L CB -0.761 41.395 42.059 0.161 0.000 0.894 149 L HN 0.284 nan 8.230 nan 0.000 0.432 150 L N -0.774 120.470 121.223 0.035 0.000 2.046 150 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 150 L C 2.602 179.478 176.870 0.009 0.000 1.077 150 L CA 1.403 56.246 54.840 0.004 0.000 0.747 150 L CB -0.685 41.398 42.059 0.040 0.000 0.896 150 L HN 0.265 nan 8.230 nan 0.000 0.432 151 K N -0.355 120.062 120.400 0.028 0.000 2.103 151 K HA -0.197 4.121 4.320 -0.004 0.000 0.207 151 K C 2.344 178.970 176.600 0.044 0.000 1.048 151 K CA 1.059 57.365 56.287 0.032 0.000 0.930 151 K CB -0.161 32.358 32.500 0.033 0.000 0.716 151 K HN 0.163 nan 8.250 nan 0.000 0.444 152 R N 1.144 121.679 120.500 0.058 0.000 2.081 152 R HA -0.068 4.270 4.340 -0.004 0.000 0.235 152 R C 2.154 178.549 176.300 0.159 0.000 1.131 152 R CA 1.158 57.321 56.100 0.104 0.000 0.960 152 R CB -0.264 30.099 30.300 0.105 0.000 0.856 152 R HN 0.220 nan 8.270 nan 0.000 0.436 153 L N 0.374 121.628 121.223 0.051 0.000 2.291 153 L HA -0.092 4.245 4.340 -0.004 0.000 0.214 153 L C 2.288 179.213 176.870 0.093 0.000 1.120 153 L CA 0.987 55.844 54.840 0.028 0.000 0.799 153 L CB -0.251 41.666 42.059 -0.238 0.000 0.925 153 L HN 0.092 nan 8.230 nan 0.000 0.446 154 K N -0.099 120.333 120.400 0.053 0.000 2.211 154 K HA -0.130 4.187 4.320 -0.004 0.000 0.203 154 K C 1.843 178.460 176.600 0.028 0.000 1.050 154 K CA 0.720 57.030 56.287 0.037 0.000 0.945 154 K CB 0.028 32.541 32.500 0.022 0.000 0.732 154 K HN 0.234 nan 8.250 nan 0.000 0.451 155 E N 0.112 120.325 120.200 0.021 0.000 2.204 155 E HA -0.155 4.192 4.350 -0.004 0.000 0.195 155 E C 1.024 177.489 176.600 -0.225 0.000 0.990 155 E CA 1.197 57.527 56.400 -0.116 0.000 0.821 155 E CB -0.032 29.556 29.700 -0.188 0.000 0.750 155 E HN 0.448 nan 8.360 nan 0.000 0.477 156 Y N -0.522 119.763 120.300 -0.025 0.000 2.470 156 Y HA 0.255 4.804 4.550 -0.003 0.000 0.284 156 Y C 1.587 177.471 175.900 -0.025 0.000 1.188 156 Y CA 0.450 58.536 58.100 -0.023 0.000 1.269 156 Y CB 0.706 39.150 38.460 -0.028 0.000 1.094 156 Y HN 0.114 nan 8.280 nan 0.000 0.518 157 G N 0.004 108.847 108.800 0.070 0.000 2.179 157 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.220 157 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.220 157 G C -0.068 174.855 174.900 0.038 0.000 0.990 157 G CA -0.229 44.895 45.100 0.041 0.000 0.646 157 G HN 0.205 nan 8.290 nan 0.000 0.517 158 L N 1.208 122.457 121.223 0.043 0.000 2.540 158 L HA 0.508 4.845 4.340 -0.004 0.000 0.276 158 L C 1.102 177.996 176.870 0.039 0.000 1.212 158 L CA 1.451 56.310 54.840 0.032 0.000 0.893 158 L CB 0.476 42.531 42.059 -0.006 0.000 1.138 158 L HN 0.361 nan 8.230 nan 0.000 0.491 159 E N 2.507 122.738 120.200 0.052 0.000 2.467 159 E HA 0.180 4.527 4.350 -0.004 0.000 0.213 159 E C -0.303 176.339 176.600 0.070 0.000 0.823 159 E CA -0.034 56.397 56.400 0.052 0.000 1.233 159 E CB 0.957 30.683 29.700 0.042 0.000 1.233 159 E HN 0.696 nan 8.360 nan 0.000 0.585 160 E N 1.142 121.397 120.200 0.091 0.000 2.367 160 E HA 0.519 4.866 4.350 -0.004 0.000 0.273 160 E C -1.371 175.322 176.600 0.154 0.000 0.903 160 E CA -0.629 55.837 56.400 0.109 0.000 0.764 160 E CB 2.056 31.813 29.700 0.095 0.000 1.252 160 E HN 0.105 nan 8.360 nan 0.000 0.446 161 I N -1.210 119.455 120.570 0.158 0.000 3.279 161 I HA 0.639 4.807 4.170 -0.004 0.000 0.315 161 I C -1.477 174.724 176.117 0.140 0.000 1.187 161 I CA -1.076 60.338 61.300 0.191 0.000 0.953 161 I CB 2.116 40.267 38.000 0.251 0.000 1.279 161 I HN 0.232 nan 8.210 nan 0.000 0.465 162 V N 2.092 122.074 119.914 0.113 0.000 2.409 162 V HA 0.340 4.457 4.120 -0.004 0.000 0.291 162 V C -0.590 175.565 176.094 0.102 0.000 1.020 162 V CA -0.311 62.030 62.300 0.067 0.000 0.848 162 V CB 1.109 32.941 31.823 0.014 0.000 0.990 162 V HN 0.750 nan 8.190 nan 0.000 0.430 163 H N 3.846 122.921 119.070 0.007 0.000 2.597 163 H HA 0.428 4.982 4.556 -0.003 0.000 0.303 163 H C -0.867 174.464 175.328 0.005 0.000 1.057 163 H CA -0.443 55.615 56.048 0.016 0.000 1.261 163 H CB 1.036 30.831 29.762 0.055 0.000 1.397 163 H HN 0.614 nan 8.280 nan 0.000 0.461 164 T N 5.489 119.885 114.554 -0.263 0.000 2.770 164 T HA 0.109 4.456 4.350 -0.004 0.000 0.283 164 T C -0.026 174.430 174.700 -0.406 0.000 0.988 164 T CA -0.738 61.180 62.100 -0.304 0.000 0.957 164 T CB 1.048 69.810 68.868 -0.176 0.000 0.930 164 T HN 0.651 nan 8.240 nan 0.000 0.443 165 E N 2.895 122.840 120.200 -0.426 0.000 1.893 165 E HA 0.147 4.495 4.350 -0.004 0.000 0.269 165 E C 1.544 178.010 176.600 -0.223 0.000 1.129 165 E CA -0.230 55.951 56.400 -0.365 0.000 0.904 165 E CB 0.207 29.619 29.700 -0.481 0.000 1.077 165 E HN 0.718 nan 8.360 nan 0.000 0.407 166 I N 0.916 121.375 120.570 -0.185 0.000 2.657 166 I HA -0.211 3.957 4.170 -0.004 0.000 0.261 166 I C 1.759 177.812 176.117 -0.106 0.000 1.212 166 I CA 1.187 62.406 61.300 -0.136 0.000 1.453 166 I CB -0.074 37.849 38.000 -0.128 0.000 1.092 166 I HN 0.328 nan 8.210 nan 0.000 0.452 167 E N 1.966 122.102 120.200 -0.108 0.000 2.452 167 E HA -0.072 4.276 4.350 -0.004 0.000 0.197 167 E C 1.401 177.954 176.600 -0.078 0.000 1.022 167 E CA 0.170 56.520 56.400 -0.083 0.000 0.890 167 E CB -0.130 29.525 29.700 -0.075 0.000 0.918 167 E HN 0.442 nan 8.360 nan 0.000 0.496 168 K N 1.613 121.956 120.400 -0.095 0.000 2.032 168 K HA -0.141 4.176 4.320 -0.004 0.000 0.209 168 K C 1.573 178.140 176.600 -0.055 0.000 1.048 168 K CA 1.612 57.851 56.287 -0.080 0.000 0.927 168 K CB -0.497 31.946 32.500 -0.095 0.000 0.712 168 K HN 0.163 nan 8.250 nan 0.000 0.441 169 D N -0.005 120.363 120.400 -0.053 0.000 2.182 169 D HA -0.110 4.528 4.640 -0.004 0.000 0.201 169 D C 1.890 178.169 176.300 -0.035 0.000 0.986 169 D CA 1.444 55.421 54.000 -0.039 0.000 0.847 169 D CB -0.358 40.419 40.800 -0.039 0.000 0.942 169 D HN 0.430 nan 8.370 nan 0.000 0.467 170 G N -0.098 108.677 108.800 -0.041 0.000 2.411 170 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.213 170 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.213 170 G C 1.563 176.443 174.900 -0.032 0.000 1.166 170 G CA 1.206 46.284 45.100 -0.036 0.000 0.802 170 G HN 0.397 nan 8.290 nan 0.000 0.533 171 T N -0.712 113.821 114.554 -0.036 0.000 3.148 171 T HA 0.270 4.617 4.350 -0.004 0.000 0.253 171 T C 1.231 175.915 174.700 -0.026 0.000 1.134 171 T CA 0.080 62.161 62.100 -0.031 0.000 1.051 171 T CB -0.337 68.509 68.868 -0.037 0.000 0.959 171 T HN 0.368 nan 8.240 nan 0.000 0.525 172 L N -0.127 121.081 121.223 -0.024 0.000 3.717 172 L HA -0.209 4.129 4.340 -0.004 0.000 0.414 172 L C 0.021 176.882 176.870 -0.015 0.000 1.228 172 L CA 0.363 55.193 54.840 -0.017 0.000 0.918 172 L CB -2.046 40.005 42.059 -0.013 0.000 1.865 172 L HN 0.553 nan 8.230 nan 0.000 0.922 173 Q N -0.380 119.407 119.800 -0.022 0.000 2.359 173 Q HA 0.561 4.899 4.340 -0.004 0.000 0.275 173 Q C 0.010 175.999 176.000 -0.017 0.000 1.082 173 Q CA -1.009 54.783 55.803 -0.019 0.000 0.849 173 Q CB 2.279 30.997 28.738 -0.032 0.000 1.377 173 Q HN 0.066 nan 8.270 nan 0.000 0.452 174 E N 0.468 120.668 120.200 -0.001 0.000 2.280 174 E HA 0.136 4.484 4.350 -0.004 0.000 0.264 174 E C -0.813 175.785 176.600 -0.003 0.000 1.064 174 E CA -0.513 55.901 56.400 0.024 0.000 0.900 174 E CB 0.700 30.441 29.700 0.069 0.000 1.123 174 E HN 0.463 nan 8.360 nan 0.000 0.418 175 H N 0.749 119.743 119.070 -0.127 0.000 2.972 175 H HA -0.071 4.483 4.556 -0.004 0.000 0.343 175 H C -0.419 174.744 175.328 -0.275 0.000 1.054 175 H CA 0.697 56.553 56.048 -0.320 0.000 1.412 175 H CB 0.491 29.858 29.762 -0.659 0.000 1.385 175 H HN 0.128 nan 8.280 nan 0.000 0.600 176 D N 4.381 124.441 120.400 -0.568 0.000 2.443 176 D HA 0.011 4.649 4.640 -0.004 0.000 0.221 176 D C -0.069 176.104 176.300 -0.213 0.000 1.097 176 D CA -0.299 53.556 54.000 -0.242 0.000 0.865 176 D CB -0.278 40.400 40.800 -0.204 0.000 1.034 176 D HN 0.482 nan 8.370 nan 0.000 0.511 177 F N 1.431 121.471 119.950 0.150 0.000 2.604 177 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 177 F C 2.624 178.498 175.800 0.125 0.000 1.131 177 F CA 0.538 58.670 58.000 0.220 0.000 1.457 177 F CB -0.043 39.063 39.000 0.175 0.000 1.095 177 F HN 0.370 nan 8.300 nan 0.000 0.574 178 S N 0.192 116.014 115.700 0.203 0.000 2.383 178 S HA -0.186 4.281 4.470 -0.004 0.000 0.227 178 S C 2.052 176.710 174.600 0.096 0.000 1.026 178 S CA 0.877 59.155 58.200 0.131 0.000 0.981 178 S CB -0.801 62.448 63.200 0.082 0.000 0.818 178 S HN 0.493 nan 8.310 nan 0.000 0.472 179 L N 1.133 122.397 121.223 0.068 0.000 2.027 179 L HA -0.093 4.245 4.340 -0.004 0.000 0.206 179 L C 2.680 179.582 176.870 0.054 0.000 1.074 179 L CA 1.869 56.736 54.840 0.045 0.000 0.745 179 L CB -1.076 41.010 42.059 0.046 0.000 0.898 179 L HN 0.358 nan 8.230 nan 0.000 0.433 180 T N -0.297 114.359 114.554 0.171 0.000 2.720 180 T HA -0.275 4.072 4.350 -0.004 0.000 0.268 180 T C 1.821 176.611 174.700 0.149 0.000 1.037 180 T CA 1.867 64.106 62.100 0.231 0.000 1.144 180 T CB -0.108 69.019 68.868 0.432 0.000 0.864 180 T HN 0.289 nan 8.240 nan 0.000 0.444 181 K N 1.047 121.551 120.400 0.172 0.000 2.026 181 K HA -0.128 4.190 4.320 -0.004 0.000 0.208 181 K C 2.389 179.032 176.600 0.071 0.000 1.048 181 K CA 1.425 57.789 56.287 0.129 0.000 0.929 181 K CB -0.134 32.445 32.500 0.132 0.000 0.713 181 K HN 0.190 nan 8.250 nan 0.000 0.439 182 K N 0.822 121.253 120.400 0.052 0.000 2.032 182 K HA -0.161 4.156 4.320 -0.004 0.000 0.209 182 K C 2.090 178.693 176.600 0.004 0.000 1.048 182 K CA 1.741 58.042 56.287 0.024 0.000 0.927 182 K CB -0.165 32.344 32.500 0.014 0.000 0.712 182 K HN 0.196 nan 8.250 nan 0.000 0.441 183 I N 1.027 121.581 120.570 -0.027 0.000 2.179 183 I HA -0.278 3.890 4.170 -0.004 0.000 0.242 183 I C 2.569 178.683 176.117 -0.005 0.000 1.088 183 I CA 1.217 62.486 61.300 -0.053 0.000 1.357 183 I CB -0.431 37.465 38.000 -0.175 0.000 1.051 183 I HN 0.291 nan 8.210 nan 0.000 0.409 184 A N 1.209 124.043 122.820 0.022 0.000 1.865 184 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 184 A C 2.294 179.900 177.584 0.037 0.000 1.191 184 A CA 1.799 53.864 52.037 0.046 0.000 0.623 184 A CB -0.915 18.129 19.000 0.074 0.000 0.826 184 A HN 0.385 nan 8.150 nan 0.000 0.444 185 I N -0.804 119.787 120.570 0.034 0.000 2.202 185 I HA -0.228 3.939 4.170 -0.004 0.000 0.242 185 I C 2.562 178.691 176.117 0.021 0.000 1.091 185 I CA 1.649 62.965 61.300 0.027 0.000 1.368 185 I CB -0.516 37.500 38.000 0.026 0.000 1.058 185 I HN 0.427 nan 8.210 nan 0.000 0.410 186 E N 0.869 121.080 120.200 0.018 0.000 2.106 186 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 186 E C 2.157 178.767 176.600 0.017 0.000 0.984 186 E CA 1.226 57.635 56.400 0.015 0.000 0.806 186 E CB -0.104 29.603 29.700 0.012 0.000 0.750 186 E HN 0.486 nan 8.360 nan 0.000 0.458 187 A N 0.635 123.466 122.820 0.018 0.000 2.178 187 A HA -0.040 4.278 4.320 -0.004 0.000 0.211 187 A C 0.669 178.268 177.584 0.025 0.000 1.157 187 A CA 0.224 52.274 52.037 0.022 0.000 0.780 187 A CB -0.020 18.995 19.000 0.025 0.000 0.828 187 A HN 0.281 nan 8.150 nan 0.000 0.476 188 E N -0.569 119.646 120.200 0.026 0.000 2.246 188 E HA -0.146 4.202 4.350 -0.004 0.000 0.211 188 E C -0.404 176.217 176.600 0.034 0.000 1.278 188 E CA 0.329 56.745 56.400 0.027 0.000 0.694 188 E CB -1.599 28.113 29.700 0.021 0.000 1.166 188 E HN 0.862 nan 8.360 nan 0.000 0.370 189 V N -1.680 118.260 119.914 0.044 0.000 3.001 189 V HA 0.619 4.737 4.120 -0.004 0.000 0.314 189 V C 0.048 176.182 176.094 0.067 0.000 1.099 189 V CA -1.157 61.177 62.300 0.056 0.000 0.989 189 V CB 1.957 33.821 31.823 0.068 0.000 1.040 189 V HN 0.142 nan 8.190 nan 0.000 0.434 190 K N 1.731 122.176 120.400 0.075 0.000 2.249 190 K HA 0.712 5.030 4.320 -0.004 0.000 0.280 190 K C -1.037 175.623 176.600 0.100 0.000 1.033 190 K CA -0.374 55.964 56.287 0.084 0.000 0.946 190 K CB 1.663 34.211 32.500 0.080 0.000 1.005 190 K HN 0.603 nan 8.250 nan 0.000 0.469 191 V N 4.253 124.232 119.914 0.109 0.000 2.789 191 V HA 0.382 4.499 4.120 -0.004 0.000 0.311 191 V C -0.646 175.514 176.094 0.110 0.000 1.073 191 V CA -0.963 61.409 62.300 0.120 0.000 0.921 191 V CB 1.855 33.758 31.823 0.133 0.000 1.009 191 V HN 0.610 nan 8.190 nan 0.000 0.426 192 L N 3.604 124.882 121.223 0.091 0.000 2.319 192 L HA 0.747 5.085 4.340 -0.004 0.000 0.281 192 L C 0.376 177.253 176.870 0.012 0.000 1.005 192 L CA -0.541 54.326 54.840 0.045 0.000 0.828 192 L CB 1.718 43.791 42.059 0.024 0.000 1.227 192 L HN 0.803 nan 8.230 nan 0.000 0.415 193 A N 3.333 126.135 122.820 -0.031 0.000 2.363 193 A HA 0.813 5.131 4.320 -0.004 0.000 0.270 193 A C -0.057 177.349 177.584 -0.296 0.000 1.121 193 A CA -0.036 51.885 52.037 -0.194 0.000 0.800 193 A CB 0.790 19.561 19.000 -0.381 0.000 1.052 193 A HN 0.779 nan 8.150 nan 0.000 0.493 194 A N 1.244 123.894 122.820 -0.284 0.000 2.527 194 A HA 0.942 5.260 4.320 -0.004 0.000 0.293 194 A C 0.219 177.730 177.584 -0.122 0.000 1.117 194 A CA -0.134 51.771 52.037 -0.220 0.000 0.723 194 A CB 1.088 19.964 19.000 -0.207 0.000 1.313 194 A HN 2.824 nan 8.150 nan 0.000 0.411 195 G N -0.748 107.996 108.800 -0.093 0.000 3.307 195 G HA2 0.488 4.446 3.960 -0.004 0.000 0.686 195 G HA3 0.488 4.446 3.960 -0.004 0.000 0.686 195 G C 1.228 176.136 174.900 0.013 0.000 0.983 195 G CA 0.732 45.801 45.100 -0.051 0.000 0.804 195 G HN 2.885 nan 8.290 nan 0.000 0.531 196 G N 0.381 109.169 108.800 -0.021 0.000 2.246 196 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.273 196 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.273 196 G C 0.344 175.255 174.900 0.018 0.000 1.055 196 G CA 0.479 45.577 45.100 -0.004 0.000 0.851 196 G HN 1.665 nan 8.290 nan 0.000 0.500 197 I N 1.863 122.428 120.570 -0.009 0.000 2.479 197 I HA 0.350 4.518 4.170 -0.004 0.000 0.279 197 I C 1.047 177.164 176.117 -0.000 0.000 1.102 197 I CA 0.314 61.611 61.300 -0.005 0.000 1.196 197 I CB 0.236 38.206 38.000 -0.050 0.000 1.427 197 I HN 0.399 nan 8.210 nan 0.000 0.503 198 S N 1.422 117.129 115.700 0.011 0.000 3.009 198 S HA 0.287 4.755 4.470 -0.004 0.000 0.254 198 S C 0.268 174.873 174.600 0.008 0.000 1.004 198 S CA -0.391 57.814 58.200 0.010 0.000 1.119 198 S CB 0.201 63.407 63.200 0.009 0.000 1.075 198 S HN 0.476 nan 8.310 nan 0.000 0.618 199 S N -0.144 115.557 115.700 0.001 0.000 2.588 199 S HA 0.539 5.007 4.470 -0.004 0.000 0.275 199 S C 0.307 174.878 174.600 -0.049 0.000 1.130 199 S CA -0.645 57.551 58.200 -0.007 0.000 0.855 199 S CB 1.633 64.839 63.200 0.009 0.000 1.116 199 S HN 0.091 nan 8.310 nan 0.000 0.472 200 E N 0.732 120.903 120.200 -0.049 0.000 2.153 200 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 200 E C 1.543 178.057 176.600 -0.143 0.000 0.988 200 E CA 1.241 57.573 56.400 -0.113 0.000 0.811 200 E CB -0.180 29.517 29.700 -0.006 0.000 0.746 200 E HN 0.687 nan 8.360 nan 0.000 0.466 201 N N -0.095 118.572 118.700 -0.055 0.000 2.166 201 N HA -0.117 4.621 4.740 -0.004 0.000 0.186 201 N C 1.669 177.142 175.510 -0.062 0.000 1.019 201 N CA 1.610 54.638 53.050 -0.037 0.000 0.856 201 N CB -0.059 38.433 38.487 0.007 0.000 0.993 201 N HN -0.065 nan 8.380 nan 0.000 0.426 202 S N -0.096 115.591 115.700 -0.023 0.000 2.382 202 S HA 0.002 4.469 4.470 -0.004 0.000 0.228 202 S C 1.837 176.355 174.600 -0.136 0.000 1.027 202 S CA 0.713 58.954 58.200 0.069 0.000 0.991 202 S CB -0.214 63.088 63.200 0.170 0.000 0.823 202 S HN 0.325 nan 8.310 nan 0.000 0.469 203 L N 1.176 122.227 121.223 -0.287 0.000 2.072 203 L HA -0.057 4.281 4.340 -0.004 0.000 0.205 203 L C 2.560 179.117 176.870 -0.522 0.000 1.079 203 L CA 1.178 55.705 54.840 -0.522 0.000 0.752 203 L CB -0.492 40.978 42.059 -0.982 0.000 0.906 203 L HN 0.271 nan 8.230 nan 0.000 0.436 204 K N -0.005 120.147 120.400 -0.414 0.000 2.057 204 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 204 K C 2.005 178.535 176.600 -0.117 0.000 1.049 204 K CA 1.901 58.162 56.287 -0.043 0.000 0.931 204 K CB -0.018 32.507 32.500 0.040 0.000 0.714 204 K HN 0.191 nan 8.250 nan 0.000 0.440 205 T N 0.709 115.111 114.554 -0.252 0.000 2.737 205 T HA -0.092 4.256 4.350 -0.004 0.000 0.265 205 T C 1.871 176.197 174.700 -0.625 0.000 1.038 205 T CA 1.267 63.139 62.100 -0.379 0.000 1.144 205 T CB -0.303 68.318 68.868 -0.412 0.000 0.866 205 T HN 0.415 nan 8.240 nan 0.000 0.434 206 A N 1.350 123.632 122.820 -0.896 0.000 1.908 206 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 206 A C 2.269 179.715 177.584 -0.229 0.000 1.181 206 A CA 2.040 53.638 52.037 -0.732 0.000 0.627 206 A CB -0.765 17.989 19.000 -0.410 0.000 0.818 206 A HN 0.436 nan 8.150 nan 0.000 0.445 207 Q N -0.189 119.537 119.800 -0.122 0.000 2.124 207 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 207 Q C 1.992 178.030 176.000 0.064 0.000 0.977 207 Q CA 1.850 57.675 55.803 0.036 0.000 0.850 207 Q CB -0.167 28.647 28.738 0.127 0.000 0.901 207 Q HN 0.465 nan 8.270 nan 0.000 0.429 208 K N -0.601 119.789 120.400 -0.018 0.000 2.025 208 K HA -0.015 4.302 4.320 -0.004 0.000 0.207 208 K C 1.970 178.571 176.600 0.001 0.000 1.049 208 K CA 1.264 57.546 56.287 -0.009 0.000 0.933 208 K CB -0.418 32.059 32.500 -0.038 0.000 0.714 208 K HN 0.181 nan 8.250 nan 0.000 0.438 209 V N 0.652 120.547 119.914 -0.032 0.000 2.626 209 V HA -0.211 3.907 4.120 -0.004 0.000 0.252 209 V C 2.297 178.438 176.094 0.079 0.000 1.067 209 V CA 1.826 64.139 62.300 0.023 0.000 1.081 209 V CB -0.715 31.130 31.823 0.036 0.000 0.686 209 V HN 0.371 nan 8.190 nan 0.000 0.468 210 H N 0.906 119.968 119.070 -0.013 0.000 2.353 210 H HA -0.146 4.407 4.556 -0.004 0.000 0.300 210 H C 2.266 177.602 175.328 0.013 0.000 1.090 210 H CA 2.403 58.458 56.048 0.012 0.000 1.327 210 H CB -0.217 29.549 29.762 0.008 0.000 1.383 210 H HN 0.357 nan 8.280 nan 0.000 0.508 211 T N 0.295 114.827 114.554 -0.037 0.000 2.851 211 T HA -0.072 4.276 4.350 -0.004 0.000 0.262 211 T C 1.655 176.315 174.700 -0.066 0.000 1.043 211 T CA 1.275 63.317 62.100 -0.097 0.000 1.140 211 T CB -0.070 68.786 68.868 -0.020 0.000 0.872 211 T HN 0.505 nan 8.240 nan 0.000 0.446 212 E N 1.107 121.294 120.200 -0.022 0.000 2.204 212 E HA -0.099 4.248 4.350 -0.004 0.000 0.195 212 E C 1.980 178.575 176.600 -0.009 0.000 0.990 212 E CA 1.452 57.847 56.400 -0.008 0.000 0.821 212 E CB -0.186 29.522 29.700 0.013 0.000 0.750 212 E HN 0.589 nan 8.360 nan 0.000 0.477 213 T N -1.726 112.818 114.554 -0.016 0.000 3.122 213 T HA 0.072 4.419 4.350 -0.004 0.000 0.250 213 T C 0.591 175.264 174.700 -0.045 0.000 1.067 213 T CA 0.088 62.184 62.100 -0.008 0.000 0.966 213 T CB -0.080 68.806 68.868 0.030 0.000 1.002 213 T HN 0.067 nan 8.240 nan 0.000 0.542 214 N N 1.046 119.692 118.700 -0.090 0.000 2.727 214 N HA -0.195 4.542 4.740 -0.004 0.000 0.249 214 N C 1.110 176.533 175.510 -0.143 0.000 1.048 214 N CA 1.424 54.407 53.050 -0.112 0.000 0.714 214 N CB -1.492 36.961 38.487 -0.057 0.000 0.959 214 N HN 1.049 nan 8.380 nan 0.000 0.544 215 G N -1.835 106.810 108.800 -0.257 0.000 2.217 215 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.246 215 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.246 215 G C 0.970 175.881 174.900 0.018 0.000 0.990 215 G CA 0.366 45.347 45.100 -0.199 0.000 0.627 215 G HN 0.410 nan 8.290 nan 0.000 0.522 216 L N -0.269 120.966 121.223 0.021 0.000 2.042 216 L HA 0.058 4.395 4.340 -0.004 0.000 0.210 216 L C 1.700 178.638 176.870 0.113 0.000 1.076 216 L CA 1.166 56.044 54.840 0.063 0.000 0.749 216 L CB -0.288 41.801 42.059 0.049 0.000 0.893 216 L HN 0.374 nan 8.230 nan 0.000 0.432 217 L N 0.714 122.024 121.223 0.145 0.000 2.363 217 L HA 0.060 4.398 4.340 -0.004 0.000 0.286 217 L C 1.093 178.135 176.870 0.286 0.000 1.106 217 L CA 0.437 55.394 54.840 0.195 0.000 0.859 217 L CB 0.338 42.523 42.059 0.211 0.000 1.223 217 L HN -0.005 nan 8.230 nan 0.000 0.446 218 K N 3.548 124.064 120.400 0.193 0.000 2.217 218 K HA 0.317 4.635 4.320 -0.004 0.000 0.202 218 K C 0.815 177.428 176.600 0.021 0.000 1.051 218 K CA 0.600 56.982 56.287 0.159 0.000 0.952 218 K CB 0.005 32.571 32.500 0.109 0.000 0.736 218 K HN 0.905 nan 8.250 nan 0.000 0.453 219 G N 0.029 108.845 108.800 0.028 0.000 2.368 219 G HA2 0.217 4.175 3.960 -0.004 0.000 0.269 219 G HA3 0.217 4.175 3.960 -0.004 0.000 0.269 219 G C -1.611 173.293 174.900 0.006 0.000 1.291 219 G CA -0.418 44.663 45.100 -0.032 0.000 0.903 219 G HN 0.084 nan 8.290 nan 0.000 0.483 220 V N -2.125 117.778 119.914 -0.018 0.000 3.141 220 V HA 0.898 5.016 4.120 -0.004 0.000 0.312 220 V C -0.480 175.569 176.094 -0.075 0.000 1.157 220 V CA -1.303 60.971 62.300 -0.044 0.000 1.041 220 V CB 1.891 33.699 31.823 -0.026 0.000 1.071 220 V HN 0.914 nan 8.190 nan 0.000 0.441 221 I N 1.760 122.256 120.570 -0.123 0.000 2.389 221 I HA 0.523 4.691 4.170 -0.004 0.000 0.288 221 I C -0.831 175.204 176.117 -0.137 0.000 0.999 221 I CA -0.922 60.285 61.300 -0.155 0.000 1.129 221 I CB 1.997 39.846 38.000 -0.252 0.000 1.288 221 I HN 0.454 nan 8.210 nan 0.000 0.444 222 V N 6.097 125.933 119.914 -0.130 0.000 2.328 222 V HA 0.472 4.589 4.120 -0.004 0.000 0.278 222 V C 0.716 176.793 176.094 -0.028 0.000 1.021 222 V CA -0.159 62.094 62.300 -0.078 0.000 0.838 222 V CB 0.754 32.530 31.823 -0.077 0.000 0.999 222 V HN 1.011 nan 8.190 nan 0.000 0.447 223 G N 3.519 112.322 108.800 0.004 0.000 2.529 223 G HA2 0.081 4.039 3.960 -0.004 0.000 0.220 223 G HA3 0.081 4.039 3.960 -0.004 0.000 0.220 223 G C 1.174 176.109 174.900 0.058 0.000 1.976 223 G CA 0.140 45.269 45.100 0.047 0.000 0.789 223 G HN 0.533 nan 8.290 nan 0.000 0.695 224 R N 0.282 120.790 120.500 0.014 0.000 2.113 224 R HA -0.153 4.185 4.340 -0.004 0.000 0.244 224 R C 2.716 179.017 176.300 0.003 0.000 1.142 224 R CA 2.021 58.124 56.100 0.006 0.000 0.953 224 R CB -0.519 29.786 30.300 0.008 0.000 0.860 224 R HN 0.326 nan 8.270 nan 0.000 0.438 225 A N 0.104 122.938 122.820 0.023 0.000 1.972 225 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 225 A C 1.888 179.505 177.584 0.055 0.000 1.169 225 A CA 1.321 53.376 52.037 0.030 0.000 0.635 225 A CB -0.679 18.340 19.000 0.032 0.000 0.810 225 A HN 0.577 nan 8.150 nan 0.000 0.446 226 F N 0.452 120.350 119.950 -0.086 0.000 2.098 226 F HA -0.004 4.521 4.527 -0.004 0.000 0.294 226 F C 1.753 177.475 175.800 -0.131 0.000 1.107 226 F CA 1.467 59.399 58.000 -0.114 0.000 1.234 226 F CB -0.607 38.298 39.000 -0.159 0.000 1.002 226 F HN 0.103 nan 8.300 nan 0.000 0.472 227 L N 0.222 121.059 121.223 -0.643 0.000 2.201 227 L HA -0.118 4.219 4.340 -0.004 0.000 0.212 227 L C 2.029 178.676 176.870 -0.372 0.000 1.105 227 L CA 1.067 55.407 54.840 -0.834 0.000 0.775 227 L CB -0.611 40.886 42.059 -0.938 0.000 0.913 227 L HN 0.150 nan 8.230 nan 0.000 0.440 228 E N -0.058 120.053 120.200 -0.149 0.000 2.489 228 E HA 0.039 4.387 4.350 -0.004 0.000 0.193 228 E C 1.557 178.138 176.600 -0.033 0.000 1.057 228 E CA 0.726 57.121 56.400 -0.009 0.000 0.866 228 E CB 0.405 30.121 29.700 0.027 0.000 0.916 228 E HN 0.466 nan 8.360 nan 0.000 0.500 229 G N 1.720 110.472 108.800 -0.081 0.000 2.168 229 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.263 229 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.263 229 G C 1.073 175.976 174.900 0.004 0.000 0.977 229 G CA 0.617 45.695 45.100 -0.037 0.000 0.659 229 G HN 0.377 nan 8.290 nan 0.000 0.533 230 I N -0.565 120.010 120.570 0.008 0.000 2.394 230 I HA 0.070 4.238 4.170 -0.004 0.000 0.251 230 I C 1.332 177.468 176.117 0.030 0.000 1.136 230 I CA 1.057 62.368 61.300 0.018 0.000 1.425 230 I CB -0.029 37.980 38.000 0.015 0.000 1.079 230 I HN 0.143 nan 8.210 nan 0.000 0.425 231 L N 1.714 122.964 121.223 0.046 0.000 2.318 231 L HA 0.239 4.577 4.340 -0.004 0.000 0.277 231 L C 0.414 177.344 176.870 0.099 0.000 1.008 231 L CA -0.598 54.280 54.840 0.064 0.000 0.846 231 L CB 1.456 43.550 42.059 0.059 0.000 1.220 231 L HN 0.164 nan 8.230 nan 0.000 0.423 232 T N -0.820 113.789 114.554 0.092 0.000 2.856 232 T HA 0.077 4.424 4.350 -0.004 0.000 0.306 232 T C 1.531 176.327 174.700 0.159 0.000 1.062 232 T CA -0.324 61.843 62.100 0.111 0.000 1.083 232 T CB 1.414 70.333 68.868 0.086 0.000 0.984 232 T HN 0.381 nan 8.240 nan 0.000 0.542 233 V N -0.413 119.615 119.914 0.190 0.000 2.594 233 V HA -0.082 4.036 4.120 -0.004 0.000 0.253 233 V C 2.354 178.581 176.094 0.222 0.000 1.069 233 V CA 1.834 64.291 62.300 0.263 0.000 1.082 233 V CB -1.263 30.734 31.823 0.290 0.000 0.680 233 V HN 1.024 nan 8.190 nan 0.000 0.469 234 E N 0.760 121.047 120.200 0.145 0.000 2.038 234 E HA -0.136 4.211 4.350 -0.004 0.000 0.195 234 E C 1.148 177.816 176.600 0.114 0.000 1.000 234 E CA 1.619 58.080 56.400 0.101 0.000 0.803 234 E CB -0.062 29.683 29.700 0.075 0.000 0.750 234 E HN 0.585 nan 8.360 nan 0.000 0.448 238 R N 0.599 121.121 120.500 0.038 0.000 2.159 238 R HA -0.080 4.257 4.340 -0.004 0.000 0.237 238 R C 0.811 177.003 176.300 -0.180 0.000 1.131 238 R CA 1.718 57.781 56.100 -0.062 0.000 0.982 238 R CB 0.018 30.297 30.300 -0.035 0.000 0.868 238 R HN 0.205 nan 8.270 nan 0.000 0.453 239 Y N -1.355 118.923 120.300 -0.036 0.000 2.458 239 Y HA 0.315 4.862 4.550 -0.004 0.000 0.256 239 Y C 1.797 177.658 175.900 -0.065 0.000 1.159 239 Y CA 0.189 58.262 58.100 -0.045 0.000 1.261 239 Y CB 0.473 38.913 38.460 -0.034 0.000 1.119 239 Y HN 0.129 nan 8.280 nan 0.000 0.524 240 A N 1.013 123.852 122.820 0.033 0.000 1.872 240 A HA 0.229 4.547 4.320 -0.004 0.000 0.214 240 A C 1.909 179.445 177.584 -0.079 0.000 1.187 240 A CA 1.453 53.462 52.037 -0.047 0.000 0.614 240 A CB -0.945 17.939 19.000 -0.194 0.000 0.826 240 A HN 0.395 nan 8.150 nan 0.000 0.442 241 R N 0.000 120.439 120.500 -0.101 0.000 2.786 241 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 241 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 241 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535