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 1jk0_1_A DATA FIRST_RESID 26 DATA SEQUENCE LNKELETLRE ENRVKSDMLK EKLSKDAENH KAYLKSHQVH RHKLKEMEKE DATA SEQUENCE EPLLNEDKER TVLFPIKYHE IWQAYKRAEA SFWTAEEIDL SKDIHDWNNR DATA SEQUENCE MNENERFFIS RVLAFFAASD GIVNENLVEN FSTEVQIPEA KSFYGFQIMI DATA SEQUENCE ENIHSETYSL LIDTYIKDPK ESEFLFNAIH TIPEIGEKAE WALRWIQDAD DATA SEQUENCE ALFGERLVAF ASIEGVFFSG SFASIFWLKK RGMMPGLTFS NELICRDEGL DATA SEQUENCE HTDFACLLFA HLKNKPDPAI VEKIVTEAVE IEQRYFLDAL PVALLGMNAD DATA SEQUENCE LMNQYVEFVA DRLLVAFGNK KYYKVENPFD FMEN 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.789 176.870 -0.135 0.000 1.165 26 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 26 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 27 N N -0.049 118.584 118.700 -0.112 0.000 2.461 27 N HA 0.010 4.755 4.740 0.009 0.000 0.188 27 N C 0.819 176.277 175.510 -0.086 0.000 1.134 27 N CA 0.222 53.200 53.050 -0.121 0.000 0.878 27 N CB 0.174 38.613 38.487 -0.080 0.000 0.972 27 N HN 0.224 nan 8.380 nan 0.000 0.456 28 K N 0.710 121.067 120.400 -0.072 0.000 2.007 28 K HA -0.131 4.195 4.320 0.009 0.000 0.206 28 K C 1.781 178.349 176.600 -0.054 0.000 1.047 28 K CA 0.965 57.221 56.287 -0.052 0.000 0.937 28 K CB -0.249 32.225 32.500 -0.043 0.000 0.718 28 K HN 0.390 nan 8.250 nan 0.000 0.438 29 E N 1.057 121.216 120.200 -0.068 0.000 2.106 29 E HA -0.170 4.185 4.350 0.009 0.000 0.192 29 E C 1.978 178.540 176.600 -0.064 0.000 0.984 29 E CA 0.584 56.947 56.400 -0.062 0.000 0.806 29 E CB -0.048 29.610 29.700 -0.070 0.000 0.750 29 E HN 0.019 nan 8.360 nan 0.000 0.458 30 L N 1.201 122.364 121.223 -0.099 0.000 2.131 30 L HA -0.124 4.221 4.340 0.009 0.000 0.210 30 L C 2.089 178.937 176.870 -0.036 0.000 1.092 30 L CA 1.894 56.681 54.840 -0.088 0.000 0.759 30 L CB -0.371 41.589 42.059 -0.166 0.000 0.903 30 L HN 0.165 nan 8.230 nan 0.000 0.435 31 E N -1.537 118.641 120.200 -0.037 0.000 2.112 31 E HA -0.117 4.238 4.350 0.009 0.000 0.190 31 E C 2.043 178.636 176.600 -0.011 0.000 0.979 31 E CA 1.365 57.754 56.400 -0.018 0.000 0.814 31 E CB -0.107 29.580 29.700 -0.020 0.000 0.762 31 E HN 0.409 nan 8.360 nan 0.000 0.460 32 T N 0.868 115.412 114.554 -0.017 0.000 2.684 32 T HA -0.144 4.212 4.350 0.009 0.000 0.267 32 T C 1.773 176.471 174.700 -0.002 0.000 1.036 32 T CA 1.435 63.528 62.100 -0.011 0.000 1.148 32 T CB -0.256 68.603 68.868 -0.016 0.000 0.863 32 T HN 0.107 nan 8.240 nan 0.000 0.436 33 L N 0.239 121.461 121.223 -0.001 0.000 1.988 33 L HA -0.057 4.288 4.340 0.009 0.000 0.207 33 L C 2.895 179.781 176.870 0.026 0.000 1.071 33 L CA 1.433 56.281 54.840 0.014 0.000 0.744 33 L CB -0.533 41.538 42.059 0.020 0.000 0.893 33 L HN 0.107 nan 8.230 nan 0.000 0.433 34 R N -0.043 120.474 120.500 0.029 0.000 2.117 34 R HA -0.244 4.101 4.340 0.009 0.000 0.243 34 R C 2.242 178.556 176.300 0.023 0.000 1.143 34 R CA 1.697 57.818 56.100 0.034 0.000 0.968 34 R CB -0.323 29.995 30.300 0.029 0.000 0.863 34 R HN 0.264 nan 8.270 nan 0.000 0.444 35 E N 1.308 121.516 120.200 0.014 0.000 2.150 35 E HA -0.173 4.182 4.350 0.009 0.000 0.193 35 E C 1.274 177.882 176.600 0.012 0.000 0.985 35 E CA 1.360 57.766 56.400 0.010 0.000 0.814 35 E CB 0.015 29.717 29.700 0.004 0.000 0.752 35 E HN 0.357 nan 8.360 nan 0.000 0.466 36 E N -0.305 119.903 120.200 0.014 0.000 2.331 36 E HA -0.127 4.229 4.350 0.009 0.000 0.199 36 E C 0.416 177.027 176.600 0.018 0.000 1.008 36 E CA 0.862 57.270 56.400 0.014 0.000 0.843 36 E CB -0.042 29.667 29.700 0.014 0.000 0.761 36 E HN 0.278 nan 8.360 nan 0.000 0.507 37 N N 0.143 118.857 118.700 0.023 0.000 2.305 37 N HA 0.056 4.801 4.740 0.009 0.000 0.248 37 N C 0.883 176.406 175.510 0.022 0.000 1.290 37 N CA -0.032 53.034 53.050 0.025 0.000 0.873 37 N CB 0.767 39.276 38.487 0.037 0.000 1.261 37 N HN -0.042 nan 8.380 nan 0.000 0.504 38 R N 0.991 121.502 120.500 0.017 0.000 2.096 38 R HA 0.049 4.394 4.340 0.009 0.000 0.235 38 R C 1.517 177.824 176.300 0.012 0.000 1.127 38 R CA 1.364 57.472 56.100 0.012 0.000 0.968 38 R CB -0.613 29.693 30.300 0.009 0.000 0.861 38 R HN -0.033 nan 8.270 nan 0.000 0.440 39 V N 0.696 120.618 119.914 0.013 0.000 2.379 39 V HA -0.156 3.969 4.120 0.009 0.000 0.245 39 V C 2.202 178.305 176.094 0.016 0.000 1.044 39 V CA 1.976 64.283 62.300 0.013 0.000 1.036 39 V CB -0.438 31.393 31.823 0.013 0.000 0.664 39 V HN 0.321 nan 8.190 nan 0.000 0.453 40 K N 0.509 120.920 120.400 0.018 0.000 2.057 40 K HA -0.127 4.199 4.320 0.009 0.000 0.206 40 K C 2.400 179.012 176.600 0.021 0.000 1.050 40 K CA 2.027 58.327 56.287 0.021 0.000 0.935 40 K CB -0.737 31.776 32.500 0.023 0.000 0.715 40 K HN 0.326 nan 8.250 nan 0.000 0.439 41 S N 0.379 116.090 115.700 0.018 0.000 2.345 41 S HA -0.129 4.346 4.470 0.009 0.000 0.220 41 S C 1.346 175.950 174.600 0.007 0.000 1.031 41 S CA 1.606 59.813 58.200 0.011 0.000 0.996 41 S CB -0.604 62.601 63.200 0.008 0.000 0.882 41 S HN 0.420 nan 8.310 nan 0.000 0.445 42 D N 0.974 121.379 120.400 0.008 0.000 2.265 42 D HA -0.088 4.558 4.640 0.009 0.000 0.208 42 D C 1.798 178.106 176.300 0.014 0.000 0.977 42 D CA 0.701 54.706 54.000 0.008 0.000 0.871 42 D CB -0.290 40.515 40.800 0.008 0.000 0.925 42 D HN 0.398 nan 8.370 nan 0.000 0.485 43 M N 0.154 119.764 119.600 0.018 0.000 2.098 43 M HA -0.105 4.380 4.480 0.009 0.000 0.262 43 M C 2.006 178.324 176.300 0.028 0.000 1.072 43 M CA 1.079 56.394 55.300 0.025 0.000 1.133 43 M CB -0.474 32.143 32.600 0.029 0.000 1.344 43 M HN -0.022 nan 8.290 nan 0.000 0.414 44 L N 0.391 121.630 121.223 0.026 0.000 2.043 44 L HA -0.278 4.067 4.340 0.009 0.000 0.212 44 L C 2.677 179.559 176.870 0.021 0.000 1.075 44 L CA 1.747 56.603 54.840 0.026 0.000 0.752 44 L CB -1.017 41.050 42.059 0.014 0.000 0.891 44 L HN 0.389 nan 8.230 nan 0.000 0.432 45 K N 0.387 120.794 120.400 0.011 0.000 2.009 45 K HA -0.288 4.037 4.320 0.009 0.000 0.210 45 K C 2.118 178.730 176.600 0.020 0.000 1.049 45 K CA 2.068 58.359 56.287 0.007 0.000 0.929 45 K CB -0.042 32.457 32.500 -0.001 0.000 0.714 45 K HN 0.133 nan 8.250 nan 0.000 0.440 46 E N 1.154 121.368 120.200 0.022 0.000 2.033 46 E HA -0.236 4.120 4.350 0.009 0.000 0.199 46 E C 1.888 178.510 176.600 0.037 0.000 1.011 46 E CA 1.926 58.342 56.400 0.027 0.000 0.815 46 E CB -0.103 29.613 29.700 0.027 0.000 0.755 46 E HN 0.237 nan 8.360 nan 0.000 0.451 47 K N -0.258 120.167 120.400 0.042 0.000 2.034 47 K HA -0.179 4.146 4.320 0.009 0.000 0.214 47 K C 2.194 178.831 176.600 0.062 0.000 1.051 47 K CA 1.892 58.212 56.287 0.054 0.000 0.931 47 K CB -0.328 32.208 32.500 0.059 0.000 0.715 47 K HN 0.217 nan 8.250 nan 0.000 0.446 48 L N 0.728 121.986 121.223 0.058 0.000 2.275 48 L HA -0.145 4.200 4.340 0.009 0.000 0.215 48 L C 2.538 179.446 176.870 0.065 0.000 1.119 48 L CA 1.077 55.960 54.840 0.072 0.000 0.790 48 L CB -0.467 41.630 42.059 0.064 0.000 0.919 48 L HN 0.352 nan 8.230 nan 0.000 0.443 49 S N 1.011 116.740 115.700 0.048 0.000 2.356 49 S HA -0.222 4.253 4.470 0.009 0.000 0.223 49 S C 1.575 176.202 174.600 0.044 0.000 1.032 49 S CA 1.010 59.234 58.200 0.040 0.000 1.005 49 S CB -0.440 62.779 63.200 0.030 0.000 0.867 49 S HN 0.566 nan 8.310 nan 0.000 0.449 50 K N 0.669 121.098 120.400 0.048 0.000 2.911 50 K HA 0.248 4.573 4.320 0.009 0.000 0.239 50 K C -0.318 176.319 176.600 0.062 0.000 1.090 50 K CA 0.101 56.418 56.287 0.050 0.000 1.225 50 K CB 0.175 32.704 32.500 0.048 0.000 1.087 50 K HN 0.187 nan 8.250 nan 0.000 0.464 51 D N 1.302 121.741 120.400 0.065 0.000 2.394 51 D HA 0.054 4.699 4.640 0.009 0.000 0.226 51 D C 1.797 178.121 176.300 0.040 0.000 0.990 51 D CA 0.609 54.652 54.000 0.072 0.000 0.902 51 D CB 0.265 41.126 40.800 0.102 0.000 1.038 51 D HN 0.381 nan 8.370 nan 0.000 0.499 52 A N 0.885 123.719 122.820 0.023 0.000 2.070 52 A HA -0.176 4.149 4.320 0.009 0.000 0.220 52 A C 2.037 179.645 177.584 0.040 0.000 1.159 52 A CA 1.625 53.666 52.037 0.006 0.000 0.656 52 A CB -0.173 18.830 19.000 0.004 0.000 0.800 52 A HN 0.105 nan 8.150 nan 0.000 0.453 53 E N 0.983 121.210 120.200 0.046 0.000 2.127 53 E HA -0.121 4.234 4.350 0.009 0.000 0.191 53 E C 1.876 178.512 176.600 0.061 0.000 0.964 53 E CA 1.146 57.574 56.400 0.046 0.000 0.832 53 E CB -0.432 29.292 29.700 0.040 0.000 0.790 53 E HN 0.680 nan 8.360 nan 0.000 0.465 54 N N -0.138 118.607 118.700 0.076 0.000 2.289 54 N HA -0.241 4.505 4.740 0.009 0.000 0.184 54 N C 1.723 177.300 175.510 0.112 0.000 1.016 54 N CA 1.534 54.639 53.050 0.092 0.000 0.872 54 N CB -0.423 38.121 38.487 0.095 0.000 0.973 54 N HN 0.304 nan 8.380 nan 0.000 0.433 55 H N 0.661 119.716 119.070 -0.024 0.000 2.343 55 H HA 0.168 4.729 4.556 0.009 0.000 0.303 55 H C 1.820 177.133 175.328 -0.024 0.000 1.068 55 H CA 1.593 57.590 56.048 -0.085 0.000 1.359 55 H CB 0.164 29.765 29.762 -0.267 0.000 1.402 55 H HN 0.151 nan 8.280 nan 0.000 0.515 56 K N -0.081 120.296 120.400 -0.040 0.000 2.147 56 K HA -0.063 4.262 4.320 0.009 0.000 0.205 56 K C 2.286 178.854 176.600 -0.054 0.000 1.049 56 K CA 0.830 57.072 56.287 -0.075 0.000 0.936 56 K CB -0.021 32.472 32.500 -0.011 0.000 0.722 56 K HN 0.330 nan 8.250 nan 0.000 0.446 57 A N 0.973 123.794 122.820 0.001 0.000 1.841 57 A HA -0.211 4.114 4.320 0.009 0.000 0.214 57 A C 2.062 179.671 177.584 0.041 0.000 1.195 57 A CA 1.311 53.366 52.037 0.030 0.000 0.611 57 A CB -0.943 18.095 19.000 0.062 0.000 0.835 57 A HN 0.380 nan 8.150 nan 0.000 0.443 58 Y N 0.663 120.917 120.300 -0.077 0.000 2.114 58 Y HA -0.239 4.317 4.550 0.009 0.000 0.282 58 Y C 2.051 177.869 175.900 -0.138 0.000 1.165 58 Y CA 2.052 60.079 58.100 -0.121 0.000 1.148 58 Y CB -0.255 38.082 38.460 -0.205 0.000 0.972 58 Y HN 0.224 nan 8.280 nan 0.000 0.504 59 L N -0.112 121.036 121.223 -0.124 0.000 2.056 59 L HA -0.214 4.131 4.340 0.009 0.000 0.207 59 L C 2.461 179.281 176.870 -0.082 0.000 1.078 59 L CA 1.825 56.575 54.840 -0.149 0.000 0.749 59 L CB -0.610 41.319 42.059 -0.217 0.000 0.901 59 L HN 0.147 nan 8.230 nan 0.000 0.433 60 K N 0.886 121.251 120.400 -0.059 0.000 2.097 60 K HA -0.158 4.168 4.320 0.009 0.000 0.206 60 K C 2.009 178.597 176.600 -0.021 0.000 1.049 60 K CA 1.887 58.155 56.287 -0.031 0.000 0.933 60 K CB -0.164 32.325 32.500 -0.020 0.000 0.717 60 K HN 0.320 nan 8.250 nan 0.000 0.442 61 S N -1.308 114.390 115.700 -0.004 0.000 2.575 61 S HA 0.044 4.519 4.470 0.009 0.000 0.215 61 S C 0.784 175.343 174.600 -0.068 0.000 0.966 61 S CA -0.118 58.073 58.200 -0.015 0.000 0.911 61 S CB -0.329 62.871 63.200 0.001 0.000 0.780 61 S HN 0.409 nan 8.310 nan 0.000 0.514 62 H N 0.322 119.255 119.070 -0.228 0.000 2.662 62 H HA 0.309 4.870 4.556 0.009 0.000 0.268 62 H C 1.095 176.386 175.328 -0.061 0.000 1.152 62 H CA -0.250 55.685 56.048 -0.189 0.000 1.072 62 H CB 0.312 29.852 29.762 -0.371 0.000 1.660 62 H HN 0.427 nan 8.280 nan 0.000 0.584 63 Q N 0.596 120.422 119.800 0.044 0.000 2.133 63 Q HA -0.141 4.205 4.340 0.009 0.000 0.208 63 Q C 2.209 178.252 176.000 0.073 0.000 0.991 63 Q CA 1.879 57.709 55.803 0.044 0.000 0.867 63 Q CB 0.192 28.934 28.738 0.007 0.000 0.911 63 Q HN 0.235 nan 8.270 nan 0.000 0.417 64 V N -0.370 119.575 119.914 0.050 0.000 2.358 64 V HA -0.262 3.864 4.120 0.009 0.000 0.246 64 V C 2.020 178.201 176.094 0.145 0.000 1.047 64 V CA 2.210 64.548 62.300 0.064 0.000 1.035 64 V CB -0.574 31.262 31.823 0.021 0.000 0.658 64 V HN 0.423 nan 8.190 nan 0.000 0.452 65 H N 0.609 119.703 119.070 0.041 0.000 2.363 65 H HA -0.019 4.542 4.556 0.009 0.000 0.301 65 H C 2.450 177.831 175.328 0.088 0.000 1.074 65 H CA 1.734 57.819 56.048 0.062 0.000 1.354 65 H CB -0.029 29.771 29.762 0.063 0.000 1.397 65 H HN 0.250 nan 8.280 nan 0.000 0.516 66 R N -1.089 119.444 120.500 0.056 0.000 2.096 66 R HA -0.152 4.194 4.340 0.009 0.000 0.235 66 R C 2.126 178.410 176.300 -0.026 0.000 1.127 66 R CA 1.417 57.503 56.100 -0.023 0.000 0.968 66 R CB -0.463 29.872 30.300 0.057 0.000 0.861 66 R HN 0.497 nan 8.270 nan 0.000 0.440 67 H N 1.302 120.351 119.070 -0.034 0.000 2.421 67 H HA -0.059 4.502 4.556 0.009 0.000 0.298 67 H C 1.538 176.839 175.328 -0.045 0.000 1.087 67 H CA 1.642 57.673 56.048 -0.030 0.000 1.330 67 H CB 0.265 30.019 29.762 -0.014 0.000 1.388 67 H HN 0.049 nan 8.280 nan 0.000 0.526 68 K N -0.220 120.172 120.400 -0.013 0.000 2.116 68 K HA -0.025 4.300 4.320 0.009 0.000 0.203 68 K C 2.205 178.725 176.600 -0.135 0.000 1.052 68 K CA 1.000 57.256 56.287 -0.053 0.000 0.952 68 K CB 0.141 32.642 32.500 0.002 0.000 0.729 68 K HN 0.279 nan 8.250 nan 0.000 0.446 69 L N 1.171 122.278 121.223 -0.193 0.000 1.994 69 L HA -0.182 4.164 4.340 0.009 0.000 0.208 69 L C 2.505 179.301 176.870 -0.123 0.000 1.071 69 L CA 1.178 55.919 54.840 -0.165 0.000 0.745 69 L CB -0.428 41.516 42.059 -0.193 0.000 0.892 69 L HN 0.083 nan 8.230 nan 0.000 0.431 70 K N 0.580 120.896 120.400 -0.140 0.000 2.211 70 K HA -0.225 4.100 4.320 0.009 0.000 0.204 70 K C 1.826 178.333 176.600 -0.156 0.000 1.047 70 K CA 1.458 57.665 56.287 -0.132 0.000 0.935 70 K CB -0.037 32.374 32.500 -0.149 0.000 0.728 70 K HN 0.289 nan 8.250 nan 0.000 0.452 71 E N -0.353 119.728 120.200 -0.197 0.000 2.021 71 E HA -0.067 4.288 4.350 0.009 0.000 0.189 71 E C 1.839 178.381 176.600 -0.097 0.000 0.980 71 E CA 1.275 57.577 56.400 -0.164 0.000 0.803 71 E CB -0.068 29.530 29.700 -0.171 0.000 0.766 71 E HN 0.298 nan 8.360 nan 0.000 0.449 72 M N 0.515 120.066 119.600 -0.081 0.000 2.337 72 M HA -0.199 4.287 4.480 0.009 0.000 0.261 72 M C 2.042 178.310 176.300 -0.053 0.000 1.067 72 M CA 1.158 56.425 55.300 -0.054 0.000 1.074 72 M CB -0.270 32.303 32.600 -0.044 0.000 1.395 72 M HN 0.150 nan 8.290 nan 0.000 0.431 73 E N 1.069 121.231 120.200 -0.063 0.000 2.130 73 E HA -0.221 4.135 4.350 0.009 0.000 0.196 73 E C 1.437 177.994 176.600 -0.073 0.000 0.998 73 E CA 1.319 57.684 56.400 -0.059 0.000 0.806 73 E CB 0.064 29.730 29.700 -0.056 0.000 0.738 73 E HN 0.442 nan 8.360 nan 0.000 0.459 74 K N 0.082 120.440 120.400 -0.070 0.000 2.574 74 K HA -0.103 4.222 4.320 0.009 0.000 0.193 74 K C 1.032 177.601 176.600 -0.051 0.000 1.035 74 K CA 0.758 57.007 56.287 -0.064 0.000 0.982 74 K CB 0.133 32.598 32.500 -0.058 0.000 0.795 74 K HN 0.186 nan 8.250 nan 0.000 0.491 75 E N 0.275 120.448 120.200 -0.045 0.000 2.526 75 E HA 0.027 4.382 4.350 0.009 0.000 0.208 75 E C -0.571 176.015 176.600 -0.024 0.000 0.997 75 E CA -0.081 56.301 56.400 -0.029 0.000 0.961 75 E CB 0.666 30.352 29.700 -0.022 0.000 1.030 75 E HN 0.216 nan 8.360 nan 0.000 0.483 76 E N 1.835 122.012 120.200 -0.038 0.000 2.217 76 E HA 0.032 4.388 4.350 0.009 0.000 0.279 76 E C -1.971 174.613 176.600 -0.025 0.000 1.068 76 E CA -1.632 54.750 56.400 -0.030 0.000 0.882 76 E CB 1.037 30.708 29.700 -0.049 0.000 1.039 76 E HN -0.012 nan 8.360 nan 0.000 0.418 77 P HA -0.228 nan 4.420 nan 0.000 0.217 77 P C 1.430 178.750 177.300 0.034 0.000 1.158 77 P CA 1.224 64.361 63.100 0.062 0.000 0.887 77 P CB 0.206 31.987 31.700 0.134 0.000 0.792 78 L N -1.729 119.501 121.223 0.011 0.000 2.012 78 L HA -0.171 4.174 4.340 0.009 0.000 0.210 78 L C 2.030 178.803 176.870 -0.162 0.000 1.073 78 L CA 1.419 56.215 54.840 -0.073 0.000 0.748 78 L CB -0.914 41.107 42.059 -0.064 0.000 0.891 78 L HN -0.001 nan 8.230 nan 0.000 0.431 79 L N -0.668 120.424 121.223 -0.218 0.000 2.645 79 L HA 0.082 4.428 4.340 0.009 0.000 0.235 79 L C -0.003 176.774 176.870 -0.155 0.000 1.150 79 L CA 0.099 54.778 54.840 -0.269 0.000 0.911 79 L CB -0.521 41.329 42.059 -0.348 0.000 1.077 79 L HN 0.282 nan 8.230 nan 0.000 0.438 80 N N -0.142 118.502 118.700 -0.095 0.000 2.264 80 N HA 0.262 5.007 4.740 0.009 0.000 0.288 80 N C -0.677 174.814 175.510 -0.032 0.000 1.094 80 N CA -0.566 52.448 53.050 -0.060 0.000 0.817 80 N CB 1.905 40.366 38.487 -0.045 0.000 1.604 80 N HN 0.063 nan 8.380 nan 0.000 0.473 81 E N 0.244 120.428 120.200 -0.027 0.000 2.425 81 E HA -0.020 4.335 4.350 0.009 0.000 0.258 81 E C -0.589 176.015 176.600 0.006 0.000 1.151 81 E CA 0.346 56.739 56.400 -0.011 0.000 0.958 81 E CB 0.652 30.345 29.700 -0.012 0.000 0.968 81 E HN 0.341 nan 8.360 nan 0.000 0.451 82 D N 0.865 121.275 120.400 0.018 0.000 2.378 82 D HA 0.108 4.754 4.640 0.009 0.000 0.265 82 D C -0.112 176.201 176.300 0.021 0.000 1.229 82 D CA -0.276 53.742 54.000 0.030 0.000 0.914 82 D CB 0.432 41.267 40.800 0.058 0.000 1.140 82 D HN 0.236 nan 8.370 nan 0.000 0.516 83 K N 0.975 121.383 120.400 0.013 0.000 2.280 83 K HA -0.132 4.193 4.320 0.009 0.000 0.202 83 K C 1.586 178.193 176.600 0.012 0.000 1.047 83 K CA 0.769 57.062 56.287 0.010 0.000 0.942 83 K CB 0.388 32.891 32.500 0.005 0.000 0.739 83 K HN 0.426 nan 8.250 nan 0.000 0.457 84 E N 1.336 121.545 120.200 0.015 0.000 2.274 84 E HA -0.132 4.223 4.350 0.009 0.000 0.194 84 E C 0.393 177.004 176.600 0.018 0.000 0.996 84 E CA 0.214 56.623 56.400 0.015 0.000 0.840 84 E CB 0.298 30.007 29.700 0.015 0.000 0.772 84 E HN 0.083 nan 8.360 nan 0.000 0.491 85 R N 0.567 121.081 120.500 0.023 0.000 2.202 85 R HA 0.073 4.419 4.340 0.009 0.000 0.334 85 R C 0.317 176.629 176.300 0.020 0.000 1.036 85 R CA 0.691 56.807 56.100 0.026 0.000 0.878 85 R CB 0.670 30.994 30.300 0.040 0.000 1.067 85 R HN 0.102 nan 8.270 nan 0.000 0.457 86 T N -0.867 113.698 114.554 0.019 0.000 3.051 86 T HA -0.051 4.305 4.350 0.009 0.000 0.254 86 T C 1.465 176.178 174.700 0.023 0.000 0.916 86 T CA 0.292 62.403 62.100 0.017 0.000 0.894 86 T CB -0.095 68.782 68.868 0.016 0.000 1.251 86 T HN 0.277 nan 8.240 nan 0.000 0.517 87 V N 1.998 121.930 119.914 0.030 0.000 2.453 87 V HA -0.012 4.114 4.120 0.009 0.000 0.252 87 V C 1.817 177.946 176.094 0.059 0.000 1.068 87 V CA 1.988 64.318 62.300 0.050 0.000 1.070 87 V CB -0.570 31.286 31.823 0.056 0.000 0.664 87 V HN 0.671 nan 8.190 nan 0.000 0.461 88 L N -3.199 118.037 121.223 0.022 0.000 5.051 88 L HA -0.284 4.061 4.340 0.009 0.000 0.432 88 L C 0.837 177.650 176.870 -0.096 0.000 1.055 88 L CA 2.168 56.987 54.840 -0.036 0.000 1.095 88 L CB -1.928 40.110 42.059 -0.035 0.000 1.957 88 L HN 0.529 nan 8.230 nan 0.000 0.727 89 F N 0.529 120.399 119.950 -0.133 0.000 2.373 89 F HA 0.243 4.775 4.527 0.009 0.000 0.253 89 F C -0.925 174.739 175.800 -0.226 0.000 0.954 89 F CA -0.005 57.876 58.000 -0.198 0.000 1.136 89 F CB -0.281 38.654 39.000 -0.109 0.000 1.342 89 F HN -0.063 nan 8.300 nan 0.000 0.701 90 P HA -0.177 nan 4.420 nan 0.000 0.207 90 P C -0.830 176.463 177.300 -0.011 0.000 0.945 90 P CA 0.851 63.984 63.100 0.055 0.000 1.033 90 P CB -0.730 30.986 31.700 0.026 0.000 1.023 91 I N 3.198 123.707 120.570 -0.103 0.000 3.197 91 I HA -0.197 3.979 4.170 0.009 0.000 0.293 91 I C 1.655 177.658 176.117 -0.189 0.000 1.227 91 I CA 0.536 61.616 61.300 -0.367 0.000 1.369 91 I CB 0.077 37.511 38.000 -0.944 0.000 1.441 91 I HN 0.271 nan 8.210 nan 0.000 0.539 92 K N 5.179 125.541 120.400 -0.064 0.000 2.211 92 K HA 0.027 4.352 4.320 0.009 0.000 0.201 92 K C -0.074 176.398 176.600 -0.214 0.000 1.052 92 K CA 1.109 57.326 56.287 -0.116 0.000 0.973 92 K CB 0.122 32.522 32.500 -0.166 0.000 0.766 92 K HN 0.521 nan 8.250 nan 0.000 0.466 93 Y N 0.631 120.966 120.300 0.058 0.000 2.837 93 Y HA 0.230 4.786 4.550 0.009 0.000 0.356 93 Y C 0.802 176.818 175.900 0.193 0.000 1.035 93 Y CA -0.833 57.368 58.100 0.167 0.000 1.165 93 Y CB 0.064 38.582 38.460 0.097 0.000 1.147 93 Y HN 0.047 nan 8.280 nan 0.000 0.628 94 H N -0.198 119.035 119.070 0.271 0.000 2.387 94 H HA -0.165 4.397 4.556 0.009 0.000 0.299 94 H C 1.401 176.915 175.328 0.311 0.000 1.099 94 H CA 2.180 58.398 56.048 0.284 0.000 1.315 94 H CB 0.252 30.132 29.762 0.198 0.000 1.380 94 H HN 0.602 nan 8.280 nan 0.000 0.513 95 E N 0.003 120.448 120.200 0.408 0.000 2.049 95 E HA -0.176 4.179 4.350 0.009 0.000 0.198 95 E C 1.812 178.598 176.600 0.310 0.000 1.007 95 E CA 1.578 58.172 56.400 0.323 0.000 0.809 95 E CB -0.173 29.723 29.700 0.327 0.000 0.749 95 E HN 0.342 nan 8.360 nan 0.000 0.450 96 I N 0.427 121.191 120.570 0.322 0.000 2.094 96 I HA -0.237 3.939 4.170 0.009 0.000 0.234 96 I C 2.246 178.652 176.117 0.482 0.000 1.063 96 I CA 1.245 62.751 61.300 0.343 0.000 1.328 96 I CB -0.828 37.313 38.000 0.235 0.000 1.058 96 I HN 0.316 nan 8.210 nan 0.000 0.400 97 W N 1.698 123.150 121.300 0.253 0.000 2.280 97 W HA -0.418 4.247 4.660 0.009 0.000 0.332 97 W C 2.622 179.287 176.519 0.242 0.000 1.300 97 W CA 2.391 59.887 57.345 0.251 0.000 1.274 97 W CB -0.510 29.035 29.460 0.142 0.000 1.141 97 W HN 0.326 nan 8.180 nan 0.000 0.474 98 Q N 0.207 120.221 119.800 0.357 0.000 2.248 98 Q HA -0.212 4.133 4.340 0.009 0.000 0.208 98 Q C 2.212 178.293 176.000 0.135 0.000 0.984 98 Q CA 2.025 57.937 55.803 0.181 0.000 0.875 98 Q CB -0.359 28.520 28.738 0.235 0.000 0.910 98 Q HN 0.305 nan 8.270 nan 0.000 0.433 99 A N 0.080 123.055 122.820 0.259 0.000 1.873 99 A HA -0.202 4.124 4.320 0.009 0.000 0.215 99 A C 1.856 179.663 177.584 0.372 0.000 1.186 99 A CA 1.296 53.535 52.037 0.337 0.000 0.616 99 A CB -1.062 18.198 19.000 0.434 0.000 0.823 99 A HN 0.671 nan 8.150 nan 0.000 0.442 100 Y N 0.988 121.428 120.300 0.234 0.000 2.128 100 Y HA -0.189 4.366 4.550 0.009 0.000 0.284 100 Y C 2.075 177.727 175.900 -0.413 0.000 1.154 100 Y CA 2.122 60.155 58.100 -0.113 0.000 1.149 100 Y CB -0.236 38.089 38.460 -0.226 0.000 0.976 100 Y HN 0.128 nan 8.280 nan 0.000 0.505 101 K N 0.551 120.500 120.400 -0.753 0.000 2.097 101 K HA -0.198 4.127 4.320 0.009 0.000 0.206 101 K C 2.328 178.636 176.600 -0.487 0.000 1.049 101 K CA 1.573 57.374 56.287 -0.810 0.000 0.933 101 K CB -0.551 31.622 32.500 -0.546 0.000 0.717 101 K HN 0.394 nan 8.250 nan 0.000 0.442 102 R N 0.586 120.937 120.500 -0.248 0.000 2.105 102 R HA -0.119 4.226 4.340 0.009 0.000 0.239 102 R C 2.144 178.350 176.300 -0.156 0.000 1.135 102 R CA 1.446 57.473 56.100 -0.122 0.000 0.967 102 R CB -0.115 30.190 30.300 0.008 0.000 0.861 102 R HN 0.184 nan 8.270 nan 0.000 0.442 103 A N 0.725 123.413 122.820 -0.221 0.000 1.854 103 A HA -0.188 4.137 4.320 0.009 0.000 0.214 103 A C 1.956 179.244 177.584 -0.493 0.000 1.192 103 A CA 1.450 53.343 52.037 -0.241 0.000 0.611 103 A CB -0.626 18.180 19.000 -0.323 0.000 0.832 103 A HN 0.549 nan 8.150 nan 0.000 0.442 104 E N -0.144 119.442 120.200 -1.022 0.000 2.273 104 E HA -0.147 4.208 4.350 0.009 0.000 0.198 104 E C 1.524 177.816 176.600 -0.515 0.000 1.002 104 E CA 0.969 56.608 56.400 -1.268 0.000 0.828 104 E CB -0.185 28.668 29.700 -1.411 0.000 0.747 104 E HN 0.548 nan 8.360 nan 0.000 0.491 105 A N -0.263 122.365 122.820 -0.320 0.000 2.308 105 A HA 0.128 4.454 4.320 0.009 0.000 0.217 105 A C 1.499 179.094 177.584 0.019 0.000 1.216 105 A CA 0.129 52.094 52.037 -0.120 0.000 0.864 105 A CB 0.401 19.328 19.000 -0.121 0.000 0.902 105 A HN 0.159 nan 8.150 nan 0.000 0.499 106 S N -0.622 115.124 115.700 0.075 0.000 2.554 106 S HA 0.230 4.706 4.470 0.009 0.000 0.226 106 S C 0.133 174.959 174.600 0.377 0.000 0.980 106 S CA -0.683 57.628 58.200 0.185 0.000 0.939 106 S CB -0.446 62.848 63.200 0.157 0.000 0.832 106 S HN 0.524 nan 8.310 nan 0.000 0.486 107 F N 4.804 124.909 119.950 0.257 0.000 2.623 107 F HA 0.192 4.725 4.527 0.009 0.000 0.381 107 F C 0.106 176.084 175.800 0.296 0.000 1.081 107 F CA 0.095 58.263 58.000 0.280 0.000 1.293 107 F CB 0.282 39.425 39.000 0.238 0.000 1.006 107 F HN 0.352 nan 8.300 nan 0.000 0.578 108 W N 4.980 125.817 121.300 -0.772 0.000 3.248 108 W HA 0.520 5.185 4.660 0.008 0.000 0.311 108 W C -1.802 174.307 176.519 -0.684 0.000 1.258 108 W CA -0.553 56.468 57.345 -0.541 0.000 1.191 108 W CB 0.434 29.752 29.460 -0.236 0.000 1.389 108 W HN 0.757 nan 8.180 nan 0.000 0.561 109 T N -1.789 112.650 114.554 -0.192 0.000 2.940 109 T HA 0.616 4.971 4.350 0.009 0.000 0.288 109 T C 0.817 175.556 174.700 0.066 0.000 1.045 109 T CA 0.043 61.977 62.100 -0.275 0.000 1.018 109 T CB 1.851 70.613 68.868 -0.178 0.000 1.151 109 T HN 0.795 nan 8.240 nan 0.000 0.529 110 A N 0.126 122.918 122.820 -0.046 0.000 1.968 110 A HA 0.055 4.380 4.320 0.009 0.000 0.217 110 A C 1.928 179.562 177.584 0.083 0.000 1.169 110 A CA 1.163 53.250 52.037 0.083 0.000 0.638 110 A CB -1.037 17.948 19.000 -0.026 0.000 0.812 110 A HN 0.875 nan 8.150 nan 0.000 0.446 111 E N 0.541 120.761 120.200 0.033 0.000 2.396 111 E HA -0.154 4.202 4.350 0.009 0.000 0.200 111 E C 1.495 178.120 176.600 0.042 0.000 1.023 111 E CA 1.201 57.616 56.400 0.024 0.000 0.857 111 E CB -0.206 29.501 29.700 0.011 0.000 0.775 111 E HN 0.782 nan 8.360 nan 0.000 0.525 112 E N -0.192 120.070 120.200 0.104 0.000 2.442 112 E HA 0.056 4.411 4.350 0.009 0.000 0.195 112 E C 0.056 176.672 176.600 0.026 0.000 1.030 112 E CA -0.051 56.408 56.400 0.097 0.000 0.869 112 E CB 0.257 30.090 29.700 0.222 0.000 0.857 112 E HN 0.287 nan 8.360 nan 0.000 0.505 113 I N 2.787 123.411 120.570 0.089 0.000 2.421 113 I HA 0.015 4.191 4.170 0.009 0.000 0.291 113 I C 0.128 176.197 176.117 -0.080 0.000 1.089 113 I CA -0.287 61.032 61.300 0.033 0.000 1.354 113 I CB 0.183 38.257 38.000 0.124 0.000 1.413 113 I HN -0.125 nan 8.210 nan 0.000 0.513 114 D N 7.798 128.080 120.400 -0.197 0.000 2.339 114 D HA 0.209 4.854 4.640 0.009 0.000 0.241 114 D C 0.436 176.692 176.300 -0.073 0.000 1.183 114 D CA -0.065 53.851 54.000 -0.141 0.000 0.859 114 D CB 1.104 41.789 40.800 -0.192 0.000 1.067 114 D HN 0.459 nan 8.370 nan 0.000 0.484 115 L N 2.813 124.020 121.223 -0.027 0.000 2.693 115 L HA 0.005 4.350 4.340 0.009 0.000 0.235 115 L C 2.360 179.250 176.870 0.033 0.000 1.127 115 L CA -0.019 54.837 54.840 0.027 0.000 0.914 115 L CB -0.113 41.962 42.059 0.027 0.000 1.193 115 L HN 0.354 nan 8.230 nan 0.000 0.502 116 S N 0.891 116.591 115.700 -0.000 0.000 2.378 116 S HA -0.346 4.130 4.470 0.009 0.000 0.229 116 S C 1.892 176.506 174.600 0.024 0.000 1.052 116 S CA 1.884 60.087 58.200 0.004 0.000 1.084 116 S CB -0.334 62.854 63.200 -0.020 0.000 0.950 116 S HN 0.392 nan 8.310 nan 0.000 0.440 117 K N 0.766 121.172 120.400 0.011 0.000 2.487 117 K HA 0.083 4.408 4.320 0.009 0.000 0.192 117 K C 1.024 177.673 176.600 0.080 0.000 1.027 117 K CA 0.612 56.910 56.287 0.019 0.000 1.054 117 K CB -0.071 32.413 32.500 -0.027 0.000 0.824 117 K HN 0.331 nan 8.250 nan 0.000 0.510 118 D N 0.542 121.003 120.400 0.101 0.000 2.110 118 D HA -0.127 4.519 4.640 0.009 0.000 0.202 118 D C 1.512 177.915 176.300 0.173 0.000 0.975 118 D CA 0.666 54.749 54.000 0.138 0.000 0.839 118 D CB 0.010 40.934 40.800 0.207 0.000 0.996 118 D HN 0.120 nan 8.370 nan 0.000 0.464 119 I N 0.683 121.365 120.570 0.186 0.000 2.315 119 I HA -0.278 3.897 4.170 0.009 0.000 0.251 119 I C 2.066 178.310 176.117 0.212 0.000 1.125 119 I CA 1.575 62.990 61.300 0.191 0.000 1.392 119 I CB -0.260 37.823 38.000 0.139 0.000 1.065 119 I HN 0.165 nan 8.210 nan 0.000 0.424 120 H N 0.321 119.452 119.070 0.101 0.000 2.299 120 H HA -0.152 4.410 4.556 0.010 0.000 0.302 120 H C 1.681 177.054 175.328 0.075 0.000 1.078 120 H CA 2.054 58.147 56.048 0.075 0.000 1.323 120 H CB -0.160 29.626 29.762 0.040 0.000 1.381 120 H HN 0.297 nan 8.280 nan 0.000 0.498 121 D N 0.444 120.988 120.400 0.240 0.000 2.149 121 D HA -0.189 4.456 4.640 0.009 0.000 0.198 121 D C 2.140 178.473 176.300 0.055 0.000 0.990 121 D CA 0.680 54.761 54.000 0.136 0.000 0.839 121 D CB -0.755 40.116 40.800 0.117 0.000 0.948 121 D HN 0.555 nan 8.370 nan 0.000 0.460 122 W N 1.290 122.530 121.300 -0.100 0.000 2.392 122 W HA -0.092 4.572 4.660 0.007 0.000 0.279 122 W C 0.938 177.400 176.519 -0.095 0.000 1.225 122 W CA 0.792 58.058 57.345 -0.131 0.000 1.233 122 W CB 0.058 29.416 29.460 -0.170 0.000 1.122 122 W HN -0.023 nan 8.180 nan 0.000 0.561 123 N N -0.342 118.365 118.700 0.012 0.000 2.250 123 N HA -0.040 4.705 4.740 0.009 0.000 0.190 123 N C 0.617 176.024 175.510 -0.171 0.000 1.116 123 N CA 0.404 53.406 53.050 -0.081 0.000 0.881 123 N CB -0.038 38.454 38.487 0.008 0.000 1.006 123 N HN 0.220 nan 8.380 nan 0.000 0.491 124 N N 0.041 118.599 118.700 -0.236 0.000 2.166 124 N HA 0.179 4.924 4.740 0.009 0.000 0.213 124 N C 0.934 176.365 175.510 -0.132 0.000 1.222 124 N CA 0.102 53.014 53.050 -0.231 0.000 0.900 124 N CB 1.091 39.319 38.487 -0.432 0.000 1.055 124 N HN 0.153 nan 8.380 nan 0.000 0.515 125 R N -0.627 119.808 120.500 -0.110 0.000 2.513 125 R HA 0.388 4.734 4.340 0.009 0.000 0.245 125 R C 0.154 176.396 176.300 -0.097 0.000 0.908 125 R CA 0.054 56.111 56.100 -0.071 0.000 1.023 125 R CB 0.961 31.246 30.300 -0.025 0.000 1.338 125 R HN -0.007 nan 8.270 nan 0.000 0.575 126 M N 2.151 121.661 119.600 -0.150 0.000 2.300 126 M HA 0.212 4.697 4.480 0.009 0.000 0.348 126 M C -0.388 175.789 176.300 -0.206 0.000 1.151 126 M CA -0.863 54.322 55.300 -0.191 0.000 1.046 126 M CB 1.578 34.000 32.600 -0.297 0.000 1.647 126 M HN 0.043 nan 8.290 nan 0.000 0.451 127 N N 0.693 119.302 118.700 -0.152 0.000 2.327 127 N HA 0.053 4.799 4.740 0.009 0.000 0.257 127 N C 0.349 175.770 175.510 -0.149 0.000 1.281 127 N CA -0.419 52.556 53.050 -0.126 0.000 0.942 127 N CB 0.455 38.895 38.487 -0.077 0.000 1.199 127 N HN 0.555 nan 8.380 nan 0.000 0.532 128 E N -0.718 119.421 120.200 -0.102 0.000 2.274 128 E HA -0.076 4.279 4.350 0.009 0.000 0.194 128 E C 0.615 177.208 176.600 -0.013 0.000 0.996 128 E CA 1.247 57.601 56.400 -0.076 0.000 0.840 128 E CB -0.404 29.266 29.700 -0.050 0.000 0.772 128 E HN 0.680 nan 8.360 nan 0.000 0.491 129 N N -0.449 118.244 118.700 -0.012 0.000 2.300 129 N HA -0.062 4.684 4.740 0.009 0.000 0.179 129 N C 1.483 177.071 175.510 0.129 0.000 1.016 129 N CA 0.632 53.715 53.050 0.055 0.000 0.876 129 N CB 0.057 38.548 38.487 0.007 0.000 0.979 129 N HN 0.193 nan 8.380 nan 0.000 0.432 130 E N 1.011 121.223 120.200 0.021 0.000 2.047 130 E HA -0.058 4.298 4.350 0.009 0.000 0.191 130 E C 1.906 178.509 176.600 0.004 0.000 0.987 130 E CA 0.788 57.201 56.400 0.022 0.000 0.799 130 E CB 0.157 29.817 29.700 -0.068 0.000 0.752 130 E HN 0.231 nan 8.360 nan 0.000 0.449 131 R N -0.243 120.120 120.500 -0.229 0.000 2.120 131 R HA -0.127 4.218 4.340 0.009 0.000 0.234 131 R C 2.175 178.490 176.300 0.025 0.000 1.123 131 R CA 1.004 56.819 56.100 -0.474 0.000 0.975 131 R CB -0.278 29.519 30.300 -0.838 0.000 0.866 131 R HN 0.200 nan 8.270 nan 0.000 0.446 132 F N 0.199 120.146 119.950 -0.004 0.000 2.325 132 F HA -0.129 4.402 4.527 0.007 0.000 0.299 132 F C 1.765 177.634 175.800 0.116 0.000 1.090 132 F CA 0.960 58.997 58.000 0.062 0.000 1.392 132 F CB -0.061 38.967 39.000 0.047 0.000 1.053 132 F HN -0.102 nan 8.300 nan 0.000 0.521 133 F N 0.130 120.146 119.950 0.110 0.000 2.147 133 F HA -0.051 4.481 4.527 0.009 0.000 0.291 133 F C 2.047 177.880 175.800 0.054 0.000 1.093 133 F CA 1.085 59.136 58.000 0.085 0.000 1.263 133 F CB -0.378 38.720 39.000 0.163 0.000 1.036 133 F HN -0.190 nan 8.300 nan 0.000 0.481 134 I N 0.173 120.931 120.570 0.313 0.000 2.208 134 I HA -0.271 3.904 4.170 0.009 0.000 0.245 134 I C 2.490 178.696 176.117 0.149 0.000 1.097 134 I CA 1.282 62.754 61.300 0.286 0.000 1.363 134 I CB -1.821 36.445 38.000 0.443 0.000 1.051 134 I HN 0.140 nan 8.210 nan 0.000 0.413 135 S N 0.803 116.600 115.700 0.162 0.000 2.378 135 S HA -0.242 4.233 4.470 0.009 0.000 0.221 135 S C 2.113 176.533 174.600 -0.300 0.000 1.037 135 S CA 1.687 59.888 58.200 0.002 0.000 1.069 135 S CB -0.327 62.869 63.200 -0.007 0.000 1.006 135 S HN 0.345 nan 8.310 nan 0.000 0.423 136 R N 0.402 120.582 120.500 -0.533 0.000 2.117 136 R HA -0.075 4.270 4.340 0.009 0.000 0.243 136 R C 2.211 177.981 176.300 -0.883 0.000 1.143 136 R CA 1.228 56.833 56.100 -0.825 0.000 0.968 136 R CB -0.769 28.979 30.300 -0.921 0.000 0.863 136 R HN 0.242 nan 8.270 nan 0.000 0.444 137 V N 0.891 120.475 119.914 -0.549 0.000 2.343 137 V HA -0.232 3.894 4.120 0.009 0.000 0.247 137 V C 2.163 178.222 176.094 -0.058 0.000 1.051 137 V CA 1.735 63.874 62.300 -0.267 0.000 1.036 137 V CB -0.401 31.335 31.823 -0.145 0.000 0.654 137 V HN 0.284 nan 8.190 nan 0.000 0.451 138 L N -0.005 121.244 121.223 0.044 0.000 2.083 138 L HA -0.141 4.204 4.340 0.009 0.000 0.209 138 L C 2.708 179.586 176.870 0.015 0.000 1.083 138 L CA 1.474 56.431 54.840 0.195 0.000 0.752 138 L CB -0.785 41.382 42.059 0.180 0.000 0.899 138 L HN 0.356 nan 8.230 nan 0.000 0.433 139 A N -0.057 122.612 122.820 -0.251 0.000 1.902 139 A HA -0.201 4.124 4.320 0.009 0.000 0.217 139 A C 2.015 179.515 177.584 -0.140 0.000 1.181 139 A CA 1.396 53.212 52.037 -0.368 0.000 0.623 139 A CB -0.720 17.761 19.000 -0.866 0.000 0.818 139 A HN 0.271 nan 8.150 nan 0.000 0.443 140 F N -0.877 118.968 119.950 -0.174 0.000 2.126 140 F HA -0.139 4.394 4.527 0.010 0.000 0.299 140 F C 2.057 177.744 175.800 -0.187 0.000 1.096 140 F CA 0.949 58.868 58.000 -0.135 0.000 1.255 140 F CB -1.239 37.637 39.000 -0.207 0.000 0.997 140 F HN 0.226 nan 8.300 nan 0.000 0.479 141 F N 0.176 120.012 119.950 -0.191 0.000 2.095 141 F HA -0.216 4.316 4.527 0.009 0.000 0.298 141 F C 2.528 178.050 175.800 -0.462 0.000 1.104 141 F CA 1.314 58.860 58.000 -0.758 0.000 1.232 141 F CB -1.356 36.721 39.000 -1.538 0.000 0.987 141 F HN -0.048 nan 8.300 nan 0.000 0.475 142 A N -0.370 122.460 122.820 0.016 0.000 1.969 142 A HA 0.074 4.399 4.320 0.009 0.000 0.218 142 A C 2.231 179.936 177.584 0.203 0.000 1.169 142 A CA 1.257 53.400 52.037 0.177 0.000 0.635 142 A CB -1.180 18.018 19.000 0.331 0.000 0.810 142 A HN 0.265 nan 8.150 nan 0.000 0.445 143 A N -1.179 121.795 122.820 0.257 0.000 2.239 143 A HA 0.250 4.576 4.320 0.009 0.000 0.209 143 A C 1.414 179.126 177.584 0.213 0.000 1.171 143 A CA 1.316 53.523 52.037 0.283 0.000 0.768 143 A CB -0.368 18.859 19.000 0.378 0.000 0.790 143 A HN 0.687 nan 8.150 nan 0.000 0.478 144 S N -0.107 115.696 115.700 0.172 0.000 2.701 144 S HA 0.222 4.697 4.470 0.009 0.000 0.228 144 S C -0.011 174.681 174.600 0.153 0.000 0.948 144 S CA 0.155 58.456 58.200 0.167 0.000 1.129 144 S CB -0.350 62.985 63.200 0.225 0.000 1.352 144 S HN 0.549 nan 8.310 nan 0.000 0.446 145 D N -0.708 119.780 120.400 0.147 0.000 2.407 145 D HA 0.287 4.933 4.640 0.009 0.000 0.208 145 D C 1.415 177.794 176.300 0.131 0.000 1.083 145 D CA 0.531 54.632 54.000 0.168 0.000 0.844 145 D CB 0.004 40.925 40.800 0.203 0.000 0.967 145 D HN 0.394 nan 8.370 nan 0.000 0.506 146 G N 0.334 109.199 108.800 0.108 0.000 2.692 146 G HA2 0.128 4.093 3.960 0.009 0.000 0.201 146 G HA3 0.128 4.093 3.960 0.009 0.000 0.201 146 G C 1.405 176.355 174.900 0.084 0.000 1.063 146 G CA -0.136 45.013 45.100 0.080 0.000 0.790 146 G HN 0.224 nan 8.290 nan 0.000 0.599 147 I N 1.450 122.079 120.570 0.098 0.000 2.335 147 I HA -0.140 4.036 4.170 0.009 0.000 0.251 147 I C 2.319 178.509 176.117 0.121 0.000 1.129 147 I CA 0.767 62.126 61.300 0.099 0.000 1.402 147 I CB -0.196 37.867 38.000 0.105 0.000 1.069 147 I HN -0.023 nan 8.210 nan 0.000 0.424 148 V N 1.047 121.052 119.914 0.152 0.000 3.306 148 V HA -0.120 4.006 4.120 0.009 0.000 0.264 148 V C 2.218 178.404 176.094 0.153 0.000 1.149 148 V CA 1.156 63.573 62.300 0.195 0.000 1.143 148 V CB -1.056 30.920 31.823 0.256 0.000 0.767 148 V HN 0.521 nan 8.190 nan 0.000 0.476 149 N N 1.299 120.063 118.700 0.106 0.000 2.166 149 N HA -0.237 4.508 4.740 0.009 0.000 0.186 149 N C 1.929 177.466 175.510 0.046 0.000 1.019 149 N CA 1.999 55.088 53.050 0.065 0.000 0.856 149 N CB 0.193 38.706 38.487 0.044 0.000 0.993 149 N HN 0.724 nan 8.380 nan 0.000 0.426 150 E N 0.596 120.829 120.200 0.054 0.000 2.028 150 E HA -0.176 4.180 4.350 0.009 0.000 0.191 150 E C 1.930 178.557 176.600 0.045 0.000 0.988 150 E CA 0.892 57.316 56.400 0.041 0.000 0.799 150 E CB -0.376 29.351 29.700 0.045 0.000 0.755 150 E HN 0.421 nan 8.360 nan 0.000 0.447 151 N N -0.261 118.488 118.700 0.081 0.000 2.037 151 N HA -0.235 4.511 4.740 0.009 0.000 0.196 151 N C 2.002 177.526 175.510 0.024 0.000 1.034 151 N CA 1.389 54.504 53.050 0.107 0.000 0.861 151 N CB -0.082 38.513 38.487 0.179 0.000 1.039 151 N HN 0.104 nan 8.380 nan 0.000 0.427 152 L N 0.311 121.482 121.223 -0.087 0.000 2.127 152 L HA -0.155 4.191 4.340 0.009 0.000 0.211 152 L C 1.801 178.563 176.870 -0.181 0.000 1.089 152 L CA 1.093 55.786 54.840 -0.244 0.000 0.757 152 L CB -0.384 41.620 42.059 -0.093 0.000 0.899 152 L HN 0.161 nan 8.230 nan 0.000 0.434 153 V N -1.979 117.893 119.914 -0.071 0.000 3.263 153 V HA -0.007 4.118 4.120 0.009 0.000 0.208 153 V C 1.966 178.037 176.094 -0.038 0.000 1.184 153 V CA 0.437 62.702 62.300 -0.057 0.000 1.341 153 V CB -0.721 31.085 31.823 -0.028 0.000 1.238 153 V HN 0.228 nan 8.190 nan 0.000 0.504 154 E N 0.752 120.939 120.200 -0.022 0.000 2.370 154 E HA -0.323 4.033 4.350 0.009 0.000 0.205 154 E C 1.362 177.942 176.600 -0.033 0.000 1.037 154 E CA 2.134 58.521 56.400 -0.022 0.000 0.845 154 E CB -0.161 29.534 29.700 -0.008 0.000 0.753 154 E HN 0.636 nan 8.360 nan 0.000 0.507 155 N N -2.645 116.041 118.700 -0.025 0.000 2.184 155 N HA 0.213 4.958 4.740 0.009 0.000 0.234 155 N C -0.384 174.999 175.510 -0.213 0.000 1.282 155 N CA -0.146 52.856 53.050 -0.080 0.000 0.877 155 N CB 0.487 38.962 38.487 -0.020 0.000 1.184 155 N HN 0.052 nan 8.380 nan 0.000 0.510 156 F N -2.377 117.468 119.950 -0.174 0.000 1.796 156 F HA 0.229 4.762 4.527 0.009 0.000 0.233 156 F C 2.032 177.639 175.800 -0.322 0.000 1.242 156 F CA -0.174 57.675 58.000 -0.252 0.000 1.308 156 F CB -0.554 38.132 39.000 -0.525 0.000 1.920 156 F HN -0.094 nan 8.300 nan 0.000 0.237 157 S N -0.004 115.540 115.700 -0.260 0.000 2.380 157 S HA -0.241 4.234 4.470 0.009 0.000 0.229 157 S C 1.888 176.467 174.600 -0.035 0.000 1.043 157 S CA 2.510 60.592 58.200 -0.197 0.000 1.038 157 S CB -0.650 62.488 63.200 -0.104 0.000 0.872 157 S HN 0.473 nan 8.310 nan 0.000 0.456 158 T N 2.084 116.609 114.554 -0.049 0.000 2.665 158 T HA -0.110 4.245 4.350 0.009 0.000 0.268 158 T C 1.038 175.708 174.700 -0.050 0.000 1.035 158 T CA 1.410 63.486 62.100 -0.040 0.000 1.151 158 T CB -0.356 68.482 68.868 -0.050 0.000 0.862 158 T HN 0.626 nan 8.240 nan 0.000 0.438 159 E N 0.239 120.392 120.200 -0.078 0.000 3.638 159 E HA 0.353 4.709 4.350 0.009 0.000 0.289 159 E C -0.025 176.527 176.600 -0.080 0.000 1.464 159 E CA -0.386 55.939 56.400 -0.125 0.000 1.396 159 E CB 0.334 29.904 29.700 -0.217 0.000 1.303 159 E HN -0.007 nan 8.360 nan 0.000 0.785 160 V N 1.598 121.410 119.914 -0.170 0.000 5.574 160 V HA -0.182 3.944 4.120 0.009 0.000 0.296 160 V C 0.077 176.154 176.094 -0.027 0.000 0.678 160 V CA 0.398 62.653 62.300 -0.074 0.000 1.093 160 V CB -1.393 30.541 31.823 0.185 0.000 1.279 160 V HN 0.642 nan 8.190 nan 0.000 0.446 161 Q N 2.275 122.033 119.800 -0.071 0.000 2.307 161 Q HA 0.292 4.637 4.340 0.009 0.000 0.216 161 Q C 0.393 176.367 176.000 -0.044 0.000 0.931 161 Q CA 0.478 56.254 55.803 -0.045 0.000 0.953 161 Q CB -0.037 28.672 28.738 -0.049 0.000 1.006 161 Q HN 1.066 nan 8.270 nan 0.000 0.472 162 I N -2.715 117.815 120.570 -0.068 0.000 2.406 162 I HA 0.348 4.524 4.170 0.009 0.000 0.290 162 I C -1.719 174.353 176.117 -0.076 0.000 0.999 162 I CA -2.524 58.699 61.300 -0.129 0.000 1.124 162 I CB 2.021 39.795 38.000 -0.377 0.000 1.289 162 I HN -0.266 nan 8.210 nan 0.000 0.441 163 P HA -0.248 nan 4.420 nan 0.000 0.217 163 P C 1.011 178.345 177.300 0.057 0.000 1.158 163 P CA 1.761 64.859 63.100 -0.002 0.000 0.887 163 P CB 0.367 32.048 31.700 -0.032 0.000 0.792 164 E N 0.522 120.757 120.200 0.058 0.000 2.049 164 E HA -0.171 4.185 4.350 0.009 0.000 0.198 164 E C 2.423 179.152 176.600 0.215 0.000 1.007 164 E CA 2.009 58.576 56.400 0.279 0.000 0.809 164 E CB -1.376 28.470 29.700 0.243 0.000 0.749 164 E HN 0.276 nan 8.360 nan 0.000 0.450 165 A N 0.844 123.744 122.820 0.132 0.000 1.933 165 A HA -0.246 4.079 4.320 0.009 0.000 0.218 165 A C 1.944 179.633 177.584 0.175 0.000 1.175 165 A CA 1.700 53.881 52.037 0.241 0.000 0.628 165 A CB -0.371 18.757 19.000 0.214 0.000 0.814 165 A HN 0.089 nan 8.150 nan 0.000 0.444 166 K N -0.278 120.214 120.400 0.153 0.000 2.026 166 K HA -0.101 4.225 4.320 0.009 0.000 0.208 166 K C 2.436 179.039 176.600 0.005 0.000 1.048 166 K CA 1.513 57.889 56.287 0.148 0.000 0.929 166 K CB -0.266 32.283 32.500 0.081 0.000 0.713 166 K HN 0.427 nan 8.250 nan 0.000 0.439 167 S N 0.854 116.468 115.700 -0.143 0.000 2.365 167 S HA -0.186 4.290 4.470 0.009 0.000 0.225 167 S C 1.622 175.787 174.600 -0.726 0.000 1.039 167 S CA 1.395 59.261 58.200 -0.555 0.000 1.033 167 S CB -0.388 62.270 63.200 -0.903 0.000 0.887 167 S HN 0.259 nan 8.310 nan 0.000 0.447 168 F N 1.365 120.924 119.950 -0.653 0.000 2.025 168 F HA -0.215 4.318 4.527 0.009 0.000 0.297 168 F C 2.053 177.626 175.800 -0.377 0.000 1.132 168 F CA 1.651 59.305 58.000 -0.577 0.000 1.191 168 F CB -0.741 37.623 39.000 -1.061 0.000 0.963 168 F HN 0.183 nan 8.300 nan 0.000 0.481 169 Y N 0.579 120.913 120.300 0.057 0.000 2.241 169 Y HA -0.123 4.432 4.550 0.009 0.000 0.286 169 Y C 2.668 178.537 175.900 -0.051 0.000 1.166 169 Y CA 0.961 59.085 58.100 0.040 0.000 1.203 169 Y CB -1.553 36.967 38.460 0.099 0.000 0.977 169 Y HN 0.174 nan 8.280 nan 0.000 0.529 170 G N -0.767 108.074 108.800 0.068 0.000 2.459 170 G HA2 -0.319 3.647 3.960 0.009 0.000 0.217 170 G HA3 -0.319 3.647 3.960 0.009 0.000 0.217 170 G C 1.627 176.523 174.900 -0.008 0.000 1.183 170 G CA 0.922 46.029 45.100 0.012 0.000 0.776 170 G HN 0.402 nan 8.290 nan 0.000 0.552 171 F N 1.043 120.884 119.950 -0.181 0.000 2.293 171 F HA 0.015 4.547 4.527 0.009 0.000 0.300 171 F C 2.844 178.538 175.800 -0.176 0.000 1.086 171 F CA 1.730 59.642 58.000 -0.147 0.000 1.375 171 F CB -0.034 38.910 39.000 -0.093 0.000 1.045 171 F HN 0.228 nan 8.300 nan 0.000 0.516 172 Q N 0.337 120.065 119.800 -0.119 0.000 2.046 172 Q HA -0.195 4.151 4.340 0.009 0.000 0.200 172 Q C 2.315 178.207 176.000 -0.180 0.000 0.975 172 Q CA 2.115 57.810 55.803 -0.180 0.000 0.836 172 Q CB -0.241 28.379 28.738 -0.197 0.000 0.896 172 Q HN 0.491 nan 8.270 nan 0.000 0.428 173 I N 0.583 121.087 120.570 -0.110 0.000 2.208 173 I HA -0.301 3.874 4.170 0.009 0.000 0.245 173 I C 2.633 178.650 176.117 -0.167 0.000 1.097 173 I CA 0.864 62.105 61.300 -0.098 0.000 1.363 173 I CB -0.302 37.669 38.000 -0.049 0.000 1.051 173 I HN 0.440 nan 8.210 nan 0.000 0.413 174 M N 0.547 120.004 119.600 -0.238 0.000 2.099 174 M HA -0.182 4.303 4.480 0.009 0.000 0.262 174 M C 2.352 178.423 176.300 -0.382 0.000 1.067 174 M CA 1.985 57.103 55.300 -0.303 0.000 1.124 174 M CB -0.420 31.948 32.600 -0.387 0.000 1.353 174 M HN 0.117 nan 8.290 nan 0.000 0.410 175 I N 1.187 121.474 120.570 -0.472 0.000 2.286 175 I HA -0.245 3.930 4.170 0.009 0.000 0.248 175 I C 2.247 178.003 176.117 -0.602 0.000 1.115 175 I CA 1.350 62.342 61.300 -0.513 0.000 1.392 175 I CB -1.151 36.656 38.000 -0.321 0.000 1.065 175 I HN 0.310 nan 8.210 nan 0.000 0.418 176 E N 0.324 120.266 120.200 -0.430 0.000 2.160 176 E HA -0.209 4.146 4.350 0.009 0.000 0.195 176 E C 1.859 178.348 176.600 -0.186 0.000 0.991 176 E CA 0.945 57.148 56.400 -0.329 0.000 0.810 176 E CB -0.494 29.151 29.700 -0.092 0.000 0.742 176 E HN 0.632 nan 8.360 nan 0.000 0.466 177 N N 0.191 118.776 118.700 -0.190 0.000 2.309 177 N HA -0.052 4.694 4.740 0.009 0.000 0.182 177 N C 1.859 177.276 175.510 -0.155 0.000 1.018 177 N CA 0.426 53.399 53.050 -0.128 0.000 0.876 177 N CB 0.024 38.435 38.487 -0.125 0.000 0.972 177 N HN 0.121 nan 8.380 nan 0.000 0.434 178 I N -0.031 120.372 120.570 -0.277 0.000 2.761 178 I HA -0.174 4.001 4.170 0.009 0.000 0.261 178 I C 1.557 177.546 176.117 -0.214 0.000 1.198 178 I CA 0.865 61.953 61.300 -0.353 0.000 1.482 178 I CB -0.217 37.373 38.000 -0.684 0.000 1.100 178 I HN 0.303 nan 8.210 nan 0.000 0.445 179 H N -0.933 118.005 119.070 -0.220 0.000 2.395 179 H HA -0.101 4.460 4.556 0.009 0.000 0.299 179 H C 2.522 177.773 175.328 -0.129 0.000 1.070 179 H CA 1.081 57.045 56.048 -0.139 0.000 1.356 179 H CB 0.223 30.033 29.762 0.079 0.000 1.401 179 H HN 0.172 nan 8.280 nan 0.000 0.524 180 S N 0.396 116.191 115.700 0.159 0.000 2.399 180 S HA -0.187 4.289 4.470 0.009 0.000 0.231 180 S C 2.042 176.697 174.600 0.092 0.000 1.022 180 S CA 1.301 59.621 58.200 0.201 0.000 0.983 180 S CB -0.036 63.241 63.200 0.128 0.000 0.803 180 S HN 0.476 nan 8.310 nan 0.000 0.480 181 E N -0.291 119.900 120.200 -0.014 0.000 2.072 181 E HA -0.101 4.255 4.350 0.009 0.000 0.190 181 E C 1.827 178.385 176.600 -0.070 0.000 0.982 181 E CA 1.485 57.857 56.400 -0.047 0.000 0.803 181 E CB -0.254 29.392 29.700 -0.090 0.000 0.755 181 E HN 0.530 nan 8.360 nan 0.000 0.453 182 T N 0.273 114.744 114.554 -0.137 0.000 2.720 182 T HA -0.176 4.179 4.350 0.009 0.000 0.268 182 T C 1.399 175.957 174.700 -0.237 0.000 1.037 182 T CA 1.443 63.425 62.100 -0.197 0.000 1.144 182 T CB -0.404 68.316 68.868 -0.246 0.000 0.864 182 T HN 0.265 nan 8.240 nan 0.000 0.444 183 Y N 1.638 121.935 120.300 -0.004 0.000 2.163 183 Y HA -0.051 4.505 4.550 0.009 0.000 0.288 183 Y C 3.028 178.921 175.900 -0.011 0.000 1.136 183 Y CA 0.491 58.588 58.100 -0.005 0.000 1.147 183 Y CB -0.905 37.587 38.460 0.053 0.000 0.987 183 Y HN 0.136 nan 8.280 nan 0.000 0.509 184 S N 0.148 115.930 115.700 0.136 0.000 2.356 184 S HA -0.170 4.306 4.470 0.009 0.000 0.223 184 S C 2.083 176.663 174.600 -0.033 0.000 1.032 184 S CA 1.289 59.525 58.200 0.060 0.000 1.005 184 S CB -0.801 62.419 63.200 0.034 0.000 0.867 184 S HN 0.384 nan 8.310 nan 0.000 0.449 185 L N 1.752 122.936 121.223 -0.066 0.000 1.990 185 L HA -0.097 4.249 4.340 0.009 0.000 0.213 185 L C 1.971 178.705 176.870 -0.226 0.000 1.072 185 L CA 1.700 56.468 54.840 -0.120 0.000 0.755 185 L CB -0.821 41.176 42.059 -0.103 0.000 0.889 185 L HN 0.164 nan 8.230 nan 0.000 0.432 186 L N -0.297 120.774 121.223 -0.253 0.000 2.012 186 L HA -0.203 4.142 4.340 0.009 0.000 0.210 186 L C 2.553 178.991 176.870 -0.720 0.000 1.073 186 L CA 1.929 56.460 54.840 -0.515 0.000 0.748 186 L CB -0.962 40.946 42.059 -0.253 0.000 0.891 186 L HN 0.335 nan 8.230 nan 0.000 0.431 187 I N -0.707 119.682 120.570 -0.302 0.000 2.315 187 I HA -0.286 3.889 4.170 0.009 0.000 0.248 187 I C 1.913 177.889 176.117 -0.235 0.000 1.117 187 I CA 1.444 62.620 61.300 -0.208 0.000 1.404 187 I CB -0.274 37.734 38.000 0.013 0.000 1.071 187 I HN 0.264 nan 8.210 nan 0.000 0.419 188 D N -0.074 120.206 120.400 -0.200 0.000 2.378 188 D HA -0.121 4.524 4.640 0.009 0.000 0.222 188 D C 1.737 177.910 176.300 -0.212 0.000 0.980 188 D CA 1.015 54.920 54.000 -0.158 0.000 0.907 188 D CB 0.275 41.009 40.800 -0.110 0.000 0.899 188 D HN 0.187 nan 8.370 nan 0.000 0.527 189 T N -1.790 112.540 114.554 -0.374 0.000 3.023 189 T HA 0.064 4.419 4.350 0.009 0.000 0.249 189 T C 1.150 175.685 174.700 -0.274 0.000 1.050 189 T CA 0.248 62.145 62.100 -0.338 0.000 1.088 189 T CB -0.053 68.568 68.868 -0.412 0.000 0.946 189 T HN 0.306 nan 8.240 nan 0.000 0.480 190 Y N 0.376 120.417 120.300 -0.432 0.000 2.479 190 Y HA 0.437 4.992 4.550 0.008 0.000 0.283 190 Y C 0.901 176.432 175.900 -0.616 0.000 1.109 190 Y CA -0.106 57.473 58.100 -0.867 0.000 1.239 190 Y CB 0.434 38.015 38.460 -1.465 0.000 1.108 190 Y HN 0.039 nan 8.280 nan 0.000 0.548 191 I N 1.249 121.690 120.570 -0.214 0.000 2.697 191 I HA 0.145 4.321 4.170 0.009 0.000 0.279 191 I C 0.331 176.411 176.117 -0.062 0.000 1.171 191 I CA -0.159 61.091 61.300 -0.083 0.000 1.135 191 I CB 0.977 38.946 38.000 -0.051 0.000 1.445 191 I HN 0.092 nan 8.210 nan 0.000 0.541 192 K N 0.993 121.364 120.400 -0.050 0.000 2.031 192 K HA -0.055 4.271 4.320 0.009 0.000 0.205 192 K C 0.856 177.439 176.600 -0.028 0.000 1.049 192 K CA 0.558 56.821 56.287 -0.041 0.000 0.939 192 K CB 0.003 32.485 32.500 -0.030 0.000 0.717 192 K HN 0.429 nan 8.250 nan 0.000 0.438 193 D N 2.414 122.803 120.400 -0.018 0.000 2.662 193 D HA -0.062 4.583 4.640 0.009 0.000 0.237 193 D C -1.422 174.845 176.300 -0.055 0.000 1.154 193 D CA -0.939 53.043 54.000 -0.031 0.000 0.861 193 D CB 1.015 41.801 40.800 -0.023 0.000 1.146 193 D HN 0.034 nan 8.370 nan 0.000 0.518 194 P HA -0.199 nan 4.420 nan 0.000 0.215 194 P C 1.418 178.639 177.300 -0.132 0.000 1.153 194 P CA 0.999 64.059 63.100 -0.068 0.000 0.853 194 P CB 0.291 31.960 31.700 -0.053 0.000 0.788 195 K N 0.727 121.009 120.400 -0.196 0.000 1.991 195 K HA -0.200 4.126 4.320 0.009 0.000 0.212 195 K C 2.112 178.315 176.600 -0.661 0.000 1.049 195 K CA 1.867 57.901 56.287 -0.420 0.000 0.932 195 K CB -0.338 31.940 32.500 -0.371 0.000 0.717 195 K HN 0.094 nan 8.250 nan 0.000 0.441 196 E N 0.219 120.177 120.200 -0.404 0.000 2.058 196 E HA -0.184 4.171 4.350 0.009 0.000 0.194 196 E C 2.076 178.595 176.600 -0.136 0.000 0.997 196 E CA 1.425 57.669 56.400 -0.259 0.000 0.801 196 E CB -0.207 29.458 29.700 -0.059 0.000 0.746 196 E HN 0.280 nan 8.360 nan 0.000 0.450 197 S N 0.348 116.008 115.700 -0.066 0.000 2.420 197 S HA -0.253 4.222 4.470 0.009 0.000 0.237 197 S C 1.889 176.605 174.600 0.193 0.000 1.023 197 S CA 1.441 59.683 58.200 0.070 0.000 0.991 197 S CB -0.099 63.164 63.200 0.105 0.000 0.792 197 S HN 0.287 nan 8.310 nan 0.000 0.488 198 E N -0.120 120.099 120.200 0.032 0.000 2.008 198 E HA -0.082 4.273 4.350 0.009 0.000 0.191 198 E C 1.760 178.522 176.600 0.270 0.000 0.986 198 E CA 1.128 57.602 56.400 0.123 0.000 0.807 198 E CB -0.393 29.290 29.700 -0.028 0.000 0.766 198 E HN 0.742 nan 8.360 nan 0.000 0.450 199 F N 1.286 121.287 119.950 0.085 0.000 2.154 199 F HA -0.262 4.270 4.527 0.008 0.000 0.301 199 F C 2.626 178.419 175.800 -0.012 0.000 1.087 199 F CA 0.184 58.212 58.000 0.047 0.000 1.274 199 F CB -0.230 38.794 39.000 0.039 0.000 1.009 199 F HN 0.175 nan 8.300 nan 0.000 0.485 200 L N -0.221 121.066 121.223 0.107 0.000 1.978 200 L HA -0.314 4.032 4.340 0.009 0.000 0.218 200 L C 2.428 179.096 176.870 -0.337 0.000 1.075 200 L CA 1.941 56.665 54.840 -0.193 0.000 0.767 200 L CB -0.529 41.304 42.059 -0.377 0.000 0.890 200 L HN 0.053 nan 8.230 nan 0.000 0.434 201 F N -0.303 119.582 119.950 -0.109 0.000 2.206 201 F HA -0.167 4.365 4.527 0.007 0.000 0.298 201 F C 2.488 178.061 175.800 -0.378 0.000 1.090 201 F CA 1.036 58.864 58.000 -0.287 0.000 1.323 201 F CB -0.669 38.268 39.000 -0.106 0.000 1.028 201 F HN 0.188 nan 8.300 nan 0.000 0.492 202 N N 0.472 119.266 118.700 0.156 0.000 2.149 202 N HA -0.146 4.599 4.740 0.009 0.000 0.188 202 N C 1.923 177.479 175.510 0.076 0.000 1.019 202 N CA 1.378 54.550 53.050 0.203 0.000 0.857 202 N CB -0.428 38.196 38.487 0.228 0.000 0.997 202 N HN 0.292 nan 8.380 nan 0.000 0.426 203 A N -0.014 122.808 122.820 0.004 0.000 2.123 203 A HA 0.063 4.389 4.320 0.009 0.000 0.214 203 A C 1.973 179.513 177.584 -0.074 0.000 1.152 203 A CA 0.339 52.365 52.037 -0.019 0.000 0.728 203 A CB -0.044 18.948 19.000 -0.014 0.000 0.814 203 A HN 0.115 nan 8.150 nan 0.000 0.464 204 I N -1.104 119.351 120.570 -0.192 0.000 3.603 204 I HA 0.040 4.215 4.170 0.009 0.000 0.297 204 I C 1.453 177.528 176.117 -0.069 0.000 1.269 204 I CA 0.632 61.810 61.300 -0.202 0.000 1.361 204 I CB -0.156 37.600 38.000 -0.406 0.000 1.063 204 I HN 0.336 nan 8.210 nan 0.000 0.448 205 H N -1.016 118.122 119.070 0.113 0.000 2.553 205 H HA 0.233 4.794 4.556 0.008 0.000 0.265 205 H C 1.507 176.876 175.328 0.069 0.000 0.964 205 H CA 1.162 57.275 56.048 0.108 0.000 1.156 205 H CB -0.327 29.501 29.762 0.109 0.000 1.411 205 H HN 0.306 nan 8.280 nan 0.000 0.558 206 T N -1.299 113.338 114.554 0.139 0.000 3.244 206 T HA 0.284 4.640 4.350 0.009 0.000 0.254 206 T C 0.667 175.391 174.700 0.039 0.000 1.024 206 T CA -0.171 61.977 62.100 0.081 0.000 0.920 206 T CB -0.660 68.245 68.868 0.061 0.000 1.042 206 T HN 0.019 nan 8.240 nan 0.000 0.572 207 I N 2.404 122.995 120.570 0.035 0.000 2.342 207 I HA 0.266 4.441 4.170 0.009 0.000 0.291 207 I C -1.488 174.572 176.117 -0.094 0.000 1.010 207 I CA -2.832 58.444 61.300 -0.040 0.000 1.308 207 I CB 2.020 39.992 38.000 -0.045 0.000 1.400 207 I HN -0.070 nan 8.210 nan 0.000 0.488 208 P HA -0.190 nan 4.420 nan 0.000 0.216 208 P C 1.022 178.224 177.300 -0.162 0.000 1.150 208 P CA 1.199 64.233 63.100 -0.110 0.000 0.843 208 P CB 0.253 31.893 31.700 -0.100 0.000 0.787 209 E N -0.604 119.398 120.200 -0.331 0.000 2.130 209 E HA -0.181 4.174 4.350 0.009 0.000 0.196 209 E C 1.920 178.394 176.600 -0.209 0.000 0.998 209 E CA 0.977 57.120 56.400 -0.428 0.000 0.806 209 E CB -1.122 27.828 29.700 -1.249 0.000 0.738 209 E HN 0.308 nan 8.360 nan 0.000 0.459 210 I N 0.066 120.542 120.570 -0.157 0.000 2.127 210 I HA -0.256 3.919 4.170 0.009 0.000 0.241 210 I C 2.399 178.518 176.117 0.003 0.000 1.075 210 I CA 1.553 62.842 61.300 -0.018 0.000 1.334 210 I CB -0.745 37.283 38.000 0.048 0.000 1.040 210 I HN 0.209 nan 8.210 nan 0.000 0.405 211 G N 0.040 108.838 108.800 -0.002 0.000 2.404 211 G HA2 -0.228 3.737 3.960 0.009 0.000 0.215 211 G HA3 -0.228 3.737 3.960 0.009 0.000 0.215 211 G C 1.531 176.451 174.900 0.033 0.000 1.174 211 G CA 0.636 45.747 45.100 0.018 0.000 0.780 211 G HN 0.369 nan 8.290 nan 0.000 0.537 212 E N -0.071 120.138 120.200 0.016 0.000 2.097 212 E HA -0.142 4.213 4.350 0.009 0.000 0.196 212 E C 2.349 179.021 176.600 0.120 0.000 1.000 212 E CA 1.294 57.726 56.400 0.053 0.000 0.804 212 E CB -0.060 29.646 29.700 0.010 0.000 0.740 212 E HN 0.456 nan 8.360 nan 0.000 0.454 213 K N 0.062 120.509 120.400 0.078 0.000 2.057 213 K HA -0.112 4.214 4.320 0.009 0.000 0.206 213 K C 2.084 178.780 176.600 0.159 0.000 1.050 213 K CA 0.996 57.320 56.287 0.062 0.000 0.935 213 K CB -0.085 32.306 32.500 -0.181 0.000 0.715 213 K HN 0.112 nan 8.250 nan 0.000 0.439 214 A N 1.501 124.380 122.820 0.097 0.000 1.873 214 A HA -0.252 4.074 4.320 0.009 0.000 0.218 214 A C 1.991 179.650 177.584 0.126 0.000 1.193 214 A CA 1.906 54.002 52.037 0.100 0.000 0.629 214 A CB -0.711 18.325 19.000 0.060 0.000 0.826 214 A HN 0.483 nan 8.150 nan 0.000 0.447 215 E N -1.691 118.580 120.200 0.118 0.000 2.070 215 E HA -0.273 4.082 4.350 0.009 0.000 0.197 215 E C 1.783 178.462 176.600 0.130 0.000 1.004 215 E CA 1.530 57.985 56.400 0.093 0.000 0.805 215 E CB -0.272 29.478 29.700 0.083 0.000 0.744 215 E HN 0.823 nan 8.360 nan 0.000 0.451 216 W N 1.159 122.484 121.300 0.042 0.000 2.335 216 W HA -0.272 4.393 4.660 0.009 0.000 0.311 216 W C 2.241 178.841 176.519 0.135 0.000 1.213 216 W CA 2.499 59.924 57.345 0.132 0.000 1.274 216 W CB -0.542 29.080 29.460 0.270 0.000 1.148 216 W HN 0.083 nan 8.180 nan 0.000 0.498 217 A N 0.701 123.718 122.820 0.329 0.000 1.841 217 A HA -0.269 4.056 4.320 0.009 0.000 0.216 217 A C 2.178 179.723 177.584 -0.065 0.000 1.199 217 A CA 1.930 54.020 52.037 0.088 0.000 0.621 217 A CB -1.479 17.636 19.000 0.192 0.000 0.835 217 A HN 0.475 nan 8.150 nan 0.000 0.445 218 L N -0.980 120.225 121.223 -0.030 0.000 2.151 218 L HA -0.276 4.070 4.340 0.009 0.000 0.215 218 L C 2.810 179.560 176.870 -0.200 0.000 1.084 218 L CA 2.124 56.917 54.840 -0.078 0.000 0.764 218 L CB -0.270 41.762 42.059 -0.046 0.000 0.891 218 L HN 0.530 nan 8.230 nan 0.000 0.435 219 R N -1.118 119.155 120.500 -0.378 0.000 2.075 219 R HA -0.161 4.185 4.340 0.009 0.000 0.226 219 R C 1.606 177.323 176.300 -0.972 0.000 1.114 219 R CA 1.879 57.470 56.100 -0.849 0.000 0.972 219 R CB -0.133 29.479 30.300 -1.146 0.000 0.869 219 R HN 0.448 nan 8.270 nan 0.000 0.437 220 W N -1.250 119.782 121.300 -0.447 0.000 2.998 220 W HA 0.351 5.016 4.660 0.009 0.000 0.336 220 W C 1.182 177.543 176.519 -0.264 0.000 1.112 220 W CA -0.568 56.542 57.345 -0.391 0.000 1.682 220 W CB 0.569 29.672 29.460 -0.596 0.000 1.065 220 W HN -0.008 nan 8.180 nan 0.000 0.570 221 I N -0.911 119.628 120.570 -0.051 0.000 3.623 221 I HA -0.027 4.149 4.170 0.009 0.000 0.253 221 I C 2.148 178.264 176.117 -0.002 0.000 1.144 221 I CA 0.199 61.501 61.300 0.003 0.000 1.461 221 I CB -0.189 37.836 38.000 0.041 0.000 1.575 221 I HN -0.239 nan 8.210 nan 0.000 0.445 222 Q N 0.958 120.751 119.800 -0.011 0.000 2.167 222 Q HA -0.159 4.186 4.340 0.009 0.000 0.202 222 Q C 0.285 176.275 176.000 -0.018 0.000 0.970 222 Q CA 0.855 56.654 55.803 -0.007 0.000 0.855 222 Q CB -0.264 28.474 28.738 -0.000 0.000 0.911 222 Q HN 0.384 nan 8.270 nan 0.000 0.438 223 D N 0.780 121.160 120.400 -0.034 0.000 2.472 223 D HA 0.138 4.783 4.640 0.009 0.000 0.248 223 D C -0.319 175.978 176.300 -0.006 0.000 1.174 223 D CA 0.049 54.035 54.000 -0.023 0.000 0.883 223 D CB 0.636 41.418 40.800 -0.031 0.000 1.149 223 D HN 0.216 nan 8.370 nan 0.000 0.488 224 A N 4.005 126.822 122.820 -0.004 0.000 2.407 224 A HA 0.250 4.576 4.320 0.009 0.000 0.257 224 A C 0.824 178.412 177.584 0.007 0.000 1.131 224 A CA 0.354 52.390 52.037 -0.002 0.000 0.803 224 A CB -0.227 18.770 19.000 -0.004 0.000 1.083 224 A HN 0.952 nan 8.150 nan 0.000 0.512 225 D N -2.997 117.406 120.400 0.005 0.000 2.699 225 D HA 0.007 4.652 4.640 0.009 0.000 0.239 225 D C -0.219 176.099 176.300 0.029 0.000 1.136 225 D CA 1.319 55.326 54.000 0.012 0.000 0.668 225 D CB -1.333 39.477 40.800 0.016 0.000 1.060 225 D HN 1.188 nan 8.370 nan 0.000 0.429 226 A N 0.451 123.288 122.820 0.028 0.000 2.365 226 A HA 0.741 5.067 4.320 0.009 0.000 0.318 226 A C -0.089 177.521 177.584 0.045 0.000 1.091 226 A CA -0.802 51.268 52.037 0.055 0.000 0.763 226 A CB 1.182 20.211 19.000 0.048 0.000 1.248 226 A HN 0.255 nan 8.150 nan 0.000 0.442 227 L N 2.073 123.337 121.223 0.067 0.000 2.350 227 L HA 0.296 4.641 4.340 0.009 0.000 0.275 227 L C 1.241 178.154 176.870 0.071 0.000 1.099 227 L CA -0.410 54.469 54.840 0.065 0.000 0.808 227 L CB 0.528 42.624 42.059 0.062 0.000 1.149 227 L HN 0.950 nan 8.230 nan 0.000 0.442 228 F N 2.274 122.190 119.950 -0.056 0.000 2.095 228 F HA -0.130 4.402 4.527 0.009 0.000 0.298 228 F C 2.011 177.828 175.800 0.029 0.000 1.104 228 F CA 1.900 59.850 58.000 -0.083 0.000 1.232 228 F CB -0.285 38.656 39.000 -0.098 0.000 0.987 228 F HN 0.578 nan 8.300 nan 0.000 0.475 229 G N -0.416 108.377 108.800 -0.012 0.000 2.442 229 G HA2 -0.260 3.705 3.960 0.009 0.000 0.219 229 G HA3 -0.260 3.705 3.960 0.009 0.000 0.219 229 G C 1.535 176.436 174.900 0.001 0.000 1.141 229 G CA 0.965 46.027 45.100 -0.063 0.000 0.763 229 G HN 0.493 nan 8.290 nan 0.000 0.554 230 E N -0.019 120.184 120.200 0.004 0.000 2.107 230 E HA -0.021 4.334 4.350 0.009 0.000 0.191 230 E C 2.793 179.393 176.600 -0.000 0.000 0.982 230 E CA 0.256 56.660 56.400 0.006 0.000 0.809 230 E CB -0.037 29.716 29.700 0.088 0.000 0.756 230 E HN 0.335 nan 8.360 nan 0.000 0.459 231 R N 0.591 121.094 120.500 0.005 0.000 2.081 231 R HA -0.096 4.249 4.340 0.009 0.000 0.235 231 R C 2.497 178.976 176.300 0.297 0.000 1.131 231 R CA 0.777 56.944 56.100 0.112 0.000 0.960 231 R CB -0.488 29.811 30.300 -0.003 0.000 0.856 231 R HN 0.210 nan 8.270 nan 0.000 0.436 232 L N 0.645 121.974 121.223 0.177 0.000 2.043 232 L HA -0.232 4.114 4.340 0.009 0.000 0.212 232 L C 2.423 179.454 176.870 0.269 0.000 1.075 232 L CA 1.364 56.366 54.840 0.269 0.000 0.752 232 L CB -0.403 41.731 42.059 0.124 0.000 0.891 232 L HN 0.053 nan 8.230 nan 0.000 0.432 233 V N -0.495 119.446 119.914 0.044 0.000 2.427 233 V HA -0.239 3.886 4.120 0.009 0.000 0.248 233 V C 2.651 178.853 176.094 0.181 0.000 1.051 233 V CA 1.584 63.906 62.300 0.038 0.000 1.048 233 V CB -0.800 30.849 31.823 -0.289 0.000 0.666 233 V HN 0.489 nan 8.190 nan 0.000 0.456 234 A N -0.090 122.802 122.820 0.121 0.000 1.877 234 A HA -0.233 4.092 4.320 0.009 0.000 0.216 234 A C 2.116 179.963 177.584 0.438 0.000 1.186 234 A CA 2.020 54.155 52.037 0.163 0.000 0.620 234 A CB -0.708 18.256 19.000 -0.061 0.000 0.822 234 A HN 0.499 nan 8.150 nan 0.000 0.443 235 F N 1.170 121.259 119.950 0.233 0.000 2.075 235 F HA -0.080 4.452 4.527 0.009 0.000 0.297 235 F C 2.554 178.491 175.800 0.229 0.000 1.113 235 F CA 1.187 59.300 58.000 0.188 0.000 1.218 235 F CB -0.843 38.103 39.000 -0.089 0.000 0.984 235 F HN 0.246 nan 8.300 nan 0.000 0.472 236 A N -0.390 122.483 122.820 0.088 0.000 1.948 236 A HA -0.215 4.110 4.320 0.009 0.000 0.220 236 A C 2.382 179.992 177.584 0.043 0.000 1.177 236 A CA 2.229 54.250 52.037 -0.027 0.000 0.636 236 A CB -1.363 17.691 19.000 0.089 0.000 0.815 236 A HN 0.480 nan 8.150 nan 0.000 0.449 237 S N -0.356 115.466 115.700 0.204 0.000 2.368 237 S HA -0.116 4.359 4.470 0.009 0.000 0.225 237 S C 1.808 176.570 174.600 0.270 0.000 1.030 237 S CA 1.400 59.734 58.200 0.224 0.000 0.999 237 S CB -0.456 62.998 63.200 0.422 0.000 0.844 237 S HN 0.551 nan 8.310 nan 0.000 0.459 238 I N 1.438 122.242 120.570 0.391 0.000 2.226 238 I HA -0.169 4.006 4.170 0.009 0.000 0.245 238 I C 2.539 178.804 176.117 0.247 0.000 1.100 238 I CA 1.194 62.715 61.300 0.367 0.000 1.374 238 I CB -0.245 37.967 38.000 0.353 0.000 1.057 238 I HN 0.267 nan 8.210 nan 0.000 0.413 239 E N 0.251 120.488 120.200 0.062 0.000 2.072 239 E HA -0.082 4.274 4.350 0.009 0.000 0.190 239 E C 1.949 178.674 176.600 0.208 0.000 0.982 239 E CA 1.373 57.836 56.400 0.104 0.000 0.803 239 E CB -0.202 29.434 29.700 -0.106 0.000 0.755 239 E HN 0.507 nan 8.360 nan 0.000 0.453 240 G N -0.097 108.773 108.800 0.117 0.000 3.192 240 G HA2 0.238 4.204 3.960 0.009 0.000 0.239 240 G HA3 0.238 4.204 3.960 0.009 0.000 0.239 240 G C 1.217 176.152 174.900 0.060 0.000 1.084 240 G CA 0.015 45.179 45.100 0.108 0.000 0.784 240 G HN 0.097 nan 8.290 nan 0.000 0.540 241 V N -1.103 118.831 119.914 0.034 0.000 3.102 241 V HA 0.278 4.404 4.120 0.009 0.000 0.225 241 V C 1.841 177.833 176.094 -0.170 0.000 1.301 241 V CA 0.123 62.359 62.300 -0.106 0.000 1.308 241 V CB -0.766 30.922 31.823 -0.224 0.000 1.129 241 V HN 0.169 nan 8.190 nan 0.000 0.502 242 F N -0.220 119.616 119.950 -0.190 0.000 2.449 242 F HA -0.073 4.460 4.527 0.009 0.000 0.299 242 F C 1.633 177.032 175.800 -0.669 0.000 1.092 242 F CA 1.837 59.580 58.000 -0.427 0.000 1.446 242 F CB 0.021 38.737 39.000 -0.474 0.000 1.084 242 F HN 0.167 nan 8.300 nan 0.000 0.567 243 F N -2.049 117.903 119.950 0.003 0.000 2.856 243 F HA 0.050 4.582 4.527 0.008 0.000 0.338 243 F C 2.048 177.799 175.800 -0.081 0.000 1.100 243 F CA 0.142 58.042 58.000 -0.167 0.000 1.150 243 F CB -0.592 38.236 39.000 -0.287 0.000 1.101 243 F HN -0.191 nan 8.300 nan 0.000 0.548 244 S N -0.317 115.535 115.700 0.253 0.000 2.392 244 S HA -0.232 4.244 4.470 0.009 0.000 0.232 244 S C 2.368 177.244 174.600 0.460 0.000 1.041 244 S CA 1.674 60.129 58.200 0.424 0.000 1.026 244 S CB -1.211 62.133 63.200 0.240 0.000 0.845 244 S HN 0.391 nan 8.310 nan 0.000 0.465 245 G N 1.029 109.981 108.800 0.253 0.000 2.394 245 G HA2 -0.062 3.903 3.960 0.009 0.000 0.215 245 G HA3 -0.062 3.903 3.960 0.009 0.000 0.215 245 G C 1.565 176.510 174.900 0.075 0.000 1.165 245 G CA 0.811 45.938 45.100 0.043 0.000 0.784 245 G HN 0.580 nan 8.290 nan 0.000 0.535 246 S N 0.702 116.566 115.700 0.274 0.000 2.348 246 S HA -0.065 4.410 4.470 0.009 0.000 0.221 246 S C 1.993 176.881 174.600 0.481 0.000 1.033 246 S CA 1.056 59.481 58.200 0.375 0.000 1.010 246 S CB -0.550 62.782 63.200 0.221 0.000 0.891 246 S HN 0.417 nan 8.310 nan 0.000 0.442 247 F N 1.842 122.125 119.950 0.554 0.000 2.120 247 F HA -0.242 4.291 4.527 0.010 0.000 0.300 247 F C 2.693 178.789 175.800 0.493 0.000 1.095 247 F CA 0.680 58.984 58.000 0.506 0.000 1.249 247 F CB -0.415 38.869 39.000 0.473 0.000 0.995 247 F HN 0.227 nan 8.300 nan 0.000 0.480 248 A N 0.186 123.322 122.820 0.527 0.000 1.855 248 A HA -0.223 4.102 4.320 0.009 0.000 0.215 248 A C 2.270 180.007 177.584 0.254 0.000 1.191 248 A CA 1.934 54.132 52.037 0.268 0.000 0.613 248 A CB -1.244 17.709 19.000 -0.079 0.000 0.829 248 A HN 0.400 nan 8.150 nan 0.000 0.442 249 S N -0.243 115.576 115.700 0.198 0.000 2.440 249 S HA -0.097 4.378 4.470 0.009 0.000 0.238 249 S C 1.712 176.494 174.600 0.302 0.000 1.010 249 S CA 1.539 59.852 58.200 0.189 0.000 0.972 249 S CB -0.643 62.802 63.200 0.408 0.000 0.774 249 S HN 0.478 nan 8.310 nan 0.000 0.501 250 I N -0.703 120.084 120.570 0.361 0.000 2.852 250 I HA 0.115 4.291 4.170 0.009 0.000 0.264 250 I C 1.646 177.818 176.117 0.091 0.000 1.179 250 I CA 0.532 61.982 61.300 0.251 0.000 1.480 250 I CB -0.204 37.943 38.000 0.246 0.000 1.111 250 I HN 0.203 nan 8.210 nan 0.000 0.441 251 F N 0.230 120.207 119.950 0.045 0.000 2.365 251 F HA -0.216 4.317 4.527 0.009 0.000 0.300 251 F C 2.205 177.709 175.800 -0.493 0.000 1.090 251 F CA 1.197 59.121 58.000 -0.126 0.000 1.408 251 F CB -0.370 38.655 39.000 0.042 0.000 1.060 251 F HN 0.286 nan 8.300 nan 0.000 0.534 252 W N 0.484 121.460 121.300 -0.540 0.000 2.421 252 W HA -0.161 4.504 4.660 0.009 0.000 0.270 252 W C 1.287 177.560 176.519 -0.409 0.000 1.233 252 W CA 1.257 58.157 57.345 -0.741 0.000 1.226 252 W CB -0.224 28.937 29.460 -0.498 0.000 1.121 252 W HN 0.089 nan 8.180 nan 0.000 0.579 253 L N 0.416 121.544 121.223 -0.158 0.000 2.209 253 L HA -0.115 4.230 4.340 0.009 0.000 0.207 253 L C 2.584 179.317 176.870 -0.227 0.000 1.094 253 L CA 0.863 55.606 54.840 -0.162 0.000 0.790 253 L CB -0.737 41.308 42.059 -0.024 0.000 0.932 253 L HN -0.207 nan 8.230 nan 0.000 0.447 254 K N 0.725 120.983 120.400 -0.238 0.000 2.147 254 K HA -0.231 4.095 4.320 0.009 0.000 0.205 254 K C 2.194 178.654 176.600 -0.234 0.000 1.049 254 K CA 1.235 57.399 56.287 -0.205 0.000 0.936 254 K CB 0.107 32.498 32.500 -0.182 0.000 0.722 254 K HN 0.120 nan 8.250 nan 0.000 0.446 255 K N 1.025 121.200 120.400 -0.374 0.000 1.973 255 K HA -0.155 4.170 4.320 0.009 0.000 0.212 255 K C 1.678 178.065 176.600 -0.354 0.000 1.047 255 K CA 1.427 57.466 56.287 -0.413 0.000 0.937 255 K CB -0.093 31.986 32.500 -0.700 0.000 0.721 255 K HN 0.094 nan 8.250 nan 0.000 0.440 256 R N -0.050 120.196 120.500 -0.423 0.000 2.377 256 R HA -0.040 4.306 4.340 0.009 0.000 0.207 256 R C 0.649 176.836 176.300 -0.188 0.000 1.075 256 R CA 0.624 56.545 56.100 -0.298 0.000 1.035 256 R CB -0.437 29.682 30.300 -0.302 0.000 0.857 256 R HN 0.616 nan 8.270 nan 0.000 0.475 257 G N 2.140 110.835 108.800 -0.176 0.000 2.333 257 G HA2 -0.282 3.684 3.960 0.009 0.000 0.296 257 G HA3 -0.282 3.684 3.960 0.009 0.000 0.296 257 G C -0.050 174.798 174.900 -0.087 0.000 1.059 257 G CA 0.687 45.716 45.100 -0.117 0.000 1.050 257 G HN 0.364 nan 8.290 nan 0.000 0.508 258 M N -1.717 117.830 119.600 -0.087 0.000 2.667 258 M HA 0.823 5.308 4.480 0.009 0.000 0.286 258 M C 0.634 176.914 176.300 -0.034 0.000 1.270 258 M CA -1.403 53.868 55.300 -0.049 0.000 0.826 258 M CB 1.559 34.133 32.600 -0.044 0.000 1.743 258 M HN 0.152 nan 8.290 nan 0.000 0.460 259 M N -0.255 119.343 119.600 -0.004 0.000 2.303 259 M HA -0.111 4.375 4.480 0.009 0.000 0.189 259 M C -1.866 174.440 176.300 0.009 0.000 0.688 259 M CA 0.211 55.518 55.300 0.011 0.000 0.479 259 M CB -2.311 30.295 32.600 0.009 0.000 1.094 259 M HN 0.610 nan 8.290 nan 0.000 0.907 260 P HA -0.081 nan 4.420 nan 0.000 0.222 260 P C 1.573 178.887 177.300 0.023 0.000 1.147 260 P CA 1.972 65.066 63.100 -0.010 0.000 0.790 260 P CB 0.029 31.707 31.700 -0.037 0.000 0.780 261 G N 0.639 109.466 108.800 0.044 0.000 2.404 261 G HA2 -0.211 3.754 3.960 0.009 0.000 0.215 261 G HA3 -0.211 3.754 3.960 0.009 0.000 0.215 261 G C 1.472 176.445 174.900 0.121 0.000 1.174 261 G CA 0.505 45.650 45.100 0.074 0.000 0.780 261 G HN 0.243 nan 8.290 nan 0.000 0.537 262 L N 1.462 122.765 121.223 0.135 0.000 2.023 262 L HA 0.015 4.361 4.340 0.009 0.000 0.205 262 L C 3.128 179.998 176.870 0.001 0.000 1.073 262 L CA 2.832 57.743 54.840 0.118 0.000 0.745 262 L CB -1.094 41.065 42.059 0.166 0.000 0.900 262 L HN 0.335 nan 8.230 nan 0.000 0.435 263 T N -3.010 111.518 114.554 -0.044 0.000 2.929 263 T HA -0.224 4.131 4.350 0.009 0.000 0.271 263 T C 1.793 176.366 174.700 -0.212 0.000 1.085 263 T CA 1.370 63.355 62.100 -0.192 0.000 1.125 263 T CB -0.965 67.776 68.868 -0.211 0.000 0.874 263 T HN 0.358 nan 8.240 nan 0.000 0.494 264 F N 3.214 123.026 119.950 -0.230 0.000 2.098 264 F HA 0.003 4.535 4.527 0.009 0.000 0.294 264 F C 2.687 178.287 175.800 -0.334 0.000 1.107 264 F CA 1.569 59.419 58.000 -0.250 0.000 1.234 264 F CB -0.635 38.254 39.000 -0.186 0.000 1.002 264 F HN 0.289 nan 8.300 nan 0.000 0.472 265 S N 0.091 115.654 115.700 -0.229 0.000 2.370 265 S HA -0.283 4.192 4.470 0.009 0.000 0.226 265 S C 1.922 176.219 174.600 -0.506 0.000 1.033 265 S CA 1.610 59.548 58.200 -0.438 0.000 1.011 265 S CB -1.221 61.870 63.200 -0.182 0.000 0.852 265 S HN 0.563 nan 8.310 nan 0.000 0.457 266 N N 1.692 120.188 118.700 -0.341 0.000 2.166 266 N HA -0.125 4.621 4.740 0.009 0.000 0.186 266 N C 1.784 177.072 175.510 -0.369 0.000 1.019 266 N CA 1.609 54.500 53.050 -0.266 0.000 0.856 266 N CB -0.378 38.014 38.487 -0.158 0.000 0.993 266 N HN 0.729 nan 8.380 nan 0.000 0.426 267 E N -0.190 119.711 120.200 -0.498 0.000 2.072 267 E HA -0.117 4.239 4.350 0.009 0.000 0.191 267 E C 1.869 178.211 176.600 -0.431 0.000 0.985 267 E CA 0.765 56.944 56.400 -0.368 0.000 0.801 267 E CB -0.061 29.403 29.700 -0.393 0.000 0.750 267 E HN 0.382 nan 8.360 nan 0.000 0.452 268 L N 0.602 121.391 121.223 -0.722 0.000 2.056 268 L HA -0.169 4.176 4.340 0.009 0.000 0.207 268 L C 2.476 178.969 176.870 -0.628 0.000 1.078 268 L CA 0.888 55.199 54.840 -0.882 0.000 0.749 268 L CB -0.286 40.776 42.059 -1.662 0.000 0.901 268 L HN 0.266 nan 8.230 nan 0.000 0.433 269 I N -1.241 118.972 120.570 -0.595 0.000 2.353 269 I HA -0.312 3.863 4.170 0.009 0.000 0.248 269 I C 2.789 178.648 176.117 -0.430 0.000 1.119 269 I CA 0.726 61.731 61.300 -0.491 0.000 1.417 269 I CB -0.329 37.379 38.000 -0.488 0.000 1.078 269 I HN 0.408 nan 8.210 nan 0.000 0.421 270 C N 1.480 120.373 119.300 -0.677 0.000 2.429 270 C HA -0.175 4.290 4.460 0.009 0.000 0.277 270 C C 3.125 177.883 174.990 -0.387 0.000 1.262 270 C CA 1.229 59.683 59.018 -0.941 0.000 1.733 270 C CB -0.963 26.349 27.740 -0.713 0.000 2.010 270 C HN 0.466 nan 8.230 nan 0.000 0.483 271 R N 0.479 120.821 120.500 -0.263 0.000 2.083 271 R HA -0.163 4.182 4.340 0.009 0.000 0.237 271 R C 1.703 177.933 176.300 -0.117 0.000 1.137 271 R CA 2.669 58.677 56.100 -0.154 0.000 0.951 271 R CB -0.657 29.554 30.300 -0.149 0.000 0.851 271 R HN 0.512 nan 8.270 nan 0.000 0.434 272 D N 0.249 120.592 120.400 -0.095 0.000 2.104 272 D HA -0.164 4.481 4.640 0.009 0.000 0.194 272 D C 1.940 178.066 176.300 -0.290 0.000 0.994 272 D CA 1.366 55.322 54.000 -0.074 0.000 0.830 272 D CB -0.133 40.849 40.800 0.304 0.000 0.959 272 D HN 0.260 nan 8.370 nan 0.000 0.452 273 E N 0.023 120.194 120.200 -0.049 0.000 2.072 273 E HA -0.052 4.304 4.350 0.009 0.000 0.191 273 E C 2.291 178.917 176.600 0.043 0.000 0.985 273 E CA 0.997 57.457 56.400 0.100 0.000 0.801 273 E CB -0.787 29.122 29.700 0.349 0.000 0.750 273 E HN 0.343 nan 8.360 nan 0.000 0.452 274 G N 1.418 110.210 108.800 -0.013 0.000 2.476 274 G HA2 -0.273 3.692 3.960 0.009 0.000 0.218 274 G HA3 -0.273 3.692 3.960 0.009 0.000 0.218 274 G C 1.674 176.589 174.900 0.025 0.000 1.164 274 G CA 0.924 46.026 45.100 0.004 0.000 0.768 274 G HN 0.230 nan 8.290 nan 0.000 0.560 275 L N 0.149 121.373 121.223 0.001 0.000 2.012 275 L HA -0.074 4.272 4.340 0.009 0.000 0.210 275 L C 2.734 179.762 176.870 0.263 0.000 1.073 275 L CA 2.163 57.065 54.840 0.102 0.000 0.748 275 L CB -0.649 41.460 42.059 0.084 0.000 0.891 275 L HN 0.462 nan 8.230 nan 0.000 0.431 276 H N -2.346 116.913 119.070 0.316 0.000 2.421 276 H HA -0.134 4.427 4.556 0.009 0.000 0.298 276 H C 1.945 177.398 175.328 0.209 0.000 1.087 276 H CA 1.292 57.556 56.048 0.359 0.000 1.330 276 H CB -0.086 29.866 29.762 0.318 0.000 1.388 276 H HN 0.372 nan 8.280 nan 0.000 0.526 277 T N 0.409 115.080 114.554 0.195 0.000 2.668 277 T HA -0.145 4.211 4.350 0.009 0.000 0.262 277 T C 1.497 176.214 174.700 0.028 0.000 1.045 277 T CA 1.318 63.444 62.100 0.044 0.000 1.152 277 T CB -0.294 68.564 68.868 -0.017 0.000 0.864 277 T HN 0.368 nan 8.240 nan 0.000 0.419 278 D N 0.649 121.074 120.400 0.042 0.000 2.172 278 D HA -0.114 4.532 4.640 0.009 0.000 0.196 278 D C 1.704 178.033 176.300 0.049 0.000 0.999 278 D CA 0.951 54.962 54.000 0.019 0.000 0.856 278 D CB -0.405 40.428 40.800 0.055 0.000 0.934 278 D HN 0.311 nan 8.370 nan 0.000 0.453 279 F N 1.381 121.283 119.950 -0.079 0.000 2.186 279 F HA -0.087 4.445 4.527 0.009 0.000 0.299 279 F C 2.220 177.981 175.800 -0.064 0.000 1.090 279 F CA 1.204 59.057 58.000 -0.244 0.000 1.307 279 F CB -0.205 38.359 39.000 -0.726 0.000 1.019 279 F HN -0.073 nan 8.300 nan 0.000 0.489 280 A N -0.379 122.515 122.820 0.123 0.000 1.858 280 A HA -0.235 4.090 4.320 0.009 0.000 0.216 280 A C 2.380 180.084 177.584 0.199 0.000 1.190 280 A CA 1.869 54.024 52.037 0.198 0.000 0.617 280 A CB -1.660 17.512 19.000 0.285 0.000 0.827 280 A HN 0.535 nan 8.150 nan 0.000 0.443 281 C N -0.692 118.650 119.300 0.071 0.000 2.403 281 C HA -0.114 4.351 4.460 0.009 0.000 0.277 281 C C 2.625 177.745 174.990 0.217 0.000 1.248 281 C CA 1.057 60.143 59.018 0.112 0.000 1.762 281 C CB -1.648 25.940 27.740 -0.253 0.000 2.014 281 C HN 0.615 nan 8.230 nan 0.000 0.486 282 L N -0.092 121.156 121.223 0.042 0.000 2.046 282 L HA -0.156 4.189 4.340 0.009 0.000 0.208 282 L C 2.617 179.539 176.870 0.085 0.000 1.077 282 L CA 1.382 56.245 54.840 0.038 0.000 0.747 282 L CB -0.484 41.500 42.059 -0.125 0.000 0.896 282 L HN 0.402 nan 8.230 nan 0.000 0.432 283 L N -1.640 119.533 121.223 -0.083 0.000 2.056 283 L HA -0.250 4.095 4.340 0.009 0.000 0.207 283 L C 2.543 179.578 176.870 0.275 0.000 1.078 283 L CA 1.198 56.043 54.840 0.009 0.000 0.749 283 L CB -0.506 41.557 42.059 0.007 0.000 0.901 283 L HN 0.171 nan 8.230 nan 0.000 0.433 284 F N 1.054 121.114 119.950 0.183 0.000 2.091 284 F HA -0.327 4.206 4.527 0.009 0.000 0.299 284 F C 2.485 178.397 175.800 0.186 0.000 1.103 284 F CA 1.594 59.702 58.000 0.180 0.000 1.228 284 F CB -0.258 38.887 39.000 0.242 0.000 0.984 284 F HN 0.035 nan 8.300 nan 0.000 0.477 285 A N -1.253 121.812 122.820 0.408 0.000 2.024 285 A HA -0.253 4.072 4.320 0.009 0.000 0.220 285 A C 1.531 179.192 177.584 0.128 0.000 1.164 285 A CA 1.981 54.170 52.037 0.253 0.000 0.643 285 A CB -1.171 17.974 19.000 0.242 0.000 0.806 285 A HN 0.625 nan 8.150 nan 0.000 0.451 286 H N -1.937 117.184 119.070 0.084 0.000 2.539 286 H HA 0.302 4.864 4.556 0.009 0.000 0.267 286 H C -0.391 174.960 175.328 0.038 0.000 0.982 286 H CA -0.171 55.926 56.048 0.083 0.000 1.146 286 H CB -0.020 29.824 29.762 0.137 0.000 1.382 286 H HN 0.288 nan 8.280 nan 0.000 0.577 287 L N 1.289 122.551 121.223 0.066 0.000 2.319 287 L HA 0.094 4.440 4.340 0.009 0.000 0.280 287 L C 1.147 177.982 176.870 -0.058 0.000 1.099 287 L CA 0.330 55.158 54.840 -0.020 0.000 0.828 287 L CB 1.014 42.976 42.059 -0.161 0.000 1.150 287 L HN 0.080 nan 8.230 nan 0.000 0.442 288 K N 2.094 122.481 120.400 -0.022 0.000 2.026 288 K HA -0.018 4.307 4.320 0.009 0.000 0.208 288 K C 0.017 176.592 176.600 -0.042 0.000 1.048 288 K CA 1.085 57.358 56.287 -0.024 0.000 0.929 288 K CB 0.011 32.507 32.500 -0.007 0.000 0.713 288 K HN 0.560 nan 8.250 nan 0.000 0.439 289 N N 2.223 120.893 118.700 -0.049 0.000 2.469 289 N HA 0.144 4.890 4.740 0.009 0.000 0.253 289 N C -1.015 174.435 175.510 -0.100 0.000 0.970 289 N CA -0.065 52.957 53.050 -0.047 0.000 0.940 289 N CB 1.538 40.008 38.487 -0.029 0.000 1.128 289 N HN 0.051 nan 8.380 nan 0.000 0.503 290 K N 1.755 122.082 120.400 -0.122 0.000 2.123 290 K HA 0.465 4.790 4.320 0.009 0.000 0.259 290 K C -2.302 174.267 176.600 -0.053 0.000 0.960 290 K CA -1.551 54.602 56.287 -0.224 0.000 0.872 290 K CB 0.819 33.141 32.500 -0.297 0.000 1.079 290 K HN 0.203 nan 8.250 nan 0.000 0.440 291 P HA -0.102 nan 4.420 nan 0.000 0.266 291 P C -0.785 176.574 177.300 0.098 0.000 1.195 291 P CA -0.066 63.079 63.100 0.075 0.000 0.768 291 P CB 0.340 32.092 31.700 0.087 0.000 0.838 292 D N 4.350 124.818 120.400 0.115 0.000 2.583 292 D HA -0.076 4.570 4.640 0.009 0.000 0.232 292 D C -1.527 174.810 176.300 0.061 0.000 1.128 292 D CA -1.114 52.953 54.000 0.111 0.000 0.859 292 D CB 0.337 41.229 40.800 0.154 0.000 1.169 292 D HN 0.166 nan 8.370 nan 0.000 0.481 293 P HA -0.102 nan 4.420 nan 0.000 0.221 293 P C 0.863 178.155 177.300 -0.013 0.000 1.145 293 P CA 1.789 64.906 63.100 0.028 0.000 0.795 293 P CB 0.102 31.829 31.700 0.046 0.000 0.775 294 A N -0.819 122.003 122.820 0.002 0.000 1.902 294 A HA -0.187 4.138 4.320 0.009 0.000 0.217 294 A C 1.983 179.509 177.584 -0.097 0.000 1.181 294 A CA 1.587 53.608 52.037 -0.027 0.000 0.623 294 A CB -1.478 17.532 19.000 0.016 0.000 0.818 294 A HN 0.090 nan 8.150 nan 0.000 0.443 295 I N -0.584 119.927 120.570 -0.098 0.000 2.353 295 I HA -0.138 4.037 4.170 0.009 0.000 0.248 295 I C 2.355 178.284 176.117 -0.313 0.000 1.119 295 I CA 0.822 62.005 61.300 -0.195 0.000 1.417 295 I CB -0.342 37.603 38.000 -0.091 0.000 1.078 295 I HN 0.112 nan 8.210 nan 0.000 0.421 296 V N 0.303 120.089 119.914 -0.213 0.000 2.407 296 V HA -0.296 3.830 4.120 0.009 0.000 0.248 296 V C 2.481 178.438 176.094 -0.230 0.000 1.055 296 V CA 2.050 64.201 62.300 -0.249 0.000 1.049 296 V CB -0.619 31.083 31.823 -0.203 0.000 0.662 296 V HN 0.510 nan 8.190 nan 0.000 0.455 297 E N 0.128 120.211 120.200 -0.196 0.000 2.107 297 E HA -0.251 4.105 4.350 0.009 0.000 0.191 297 E C 2.173 178.604 176.600 -0.281 0.000 0.982 297 E CA 1.019 57.285 56.400 -0.224 0.000 0.809 297 E CB 0.047 29.622 29.700 -0.209 0.000 0.756 297 E HN 0.405 nan 8.360 nan 0.000 0.459 298 K N 0.778 121.016 120.400 -0.271 0.000 2.211 298 K HA -0.043 4.282 4.320 0.009 0.000 0.203 298 K C 1.737 178.177 176.600 -0.268 0.000 1.050 298 K CA 0.876 57.033 56.287 -0.218 0.000 0.945 298 K CB -0.126 32.299 32.500 -0.125 0.000 0.732 298 K HN 0.190 nan 8.250 nan 0.000 0.451 299 I N -0.697 119.553 120.570 -0.533 0.000 2.235 299 I HA -0.199 3.976 4.170 0.009 0.000 0.241 299 I C 1.909 178.000 176.117 -0.043 0.000 1.085 299 I CA 0.634 61.571 61.300 -0.605 0.000 1.378 299 I CB -0.180 37.294 38.000 -0.877 0.000 1.076 299 I HN -0.125 nan 8.210 nan 0.000 0.415 300 V N 0.321 120.181 119.914 -0.090 0.000 2.295 300 V HA -0.304 3.821 4.120 0.009 0.000 0.246 300 V C 2.522 178.582 176.094 -0.057 0.000 1.049 300 V CA 2.442 64.726 62.300 -0.028 0.000 1.024 300 V CB -0.931 30.867 31.823 -0.043 0.000 0.648 300 V HN 0.450 nan 8.190 nan 0.000 0.447 301 T N -0.500 113.994 114.554 -0.101 0.000 2.720 301 T HA -0.224 4.131 4.350 0.009 0.000 0.268 301 T C 1.840 176.524 174.700 -0.026 0.000 1.037 301 T CA 1.877 63.927 62.100 -0.084 0.000 1.144 301 T CB -0.239 68.447 68.868 -0.304 0.000 0.864 301 T HN 0.613 nan 8.240 nan 0.000 0.444 302 E N 0.503 120.724 120.200 0.035 0.000 2.153 302 E HA -0.053 4.302 4.350 0.009 0.000 0.194 302 E C 2.483 178.997 176.600 -0.143 0.000 0.988 302 E CA 0.834 57.292 56.400 0.096 0.000 0.811 302 E CB -0.161 29.784 29.700 0.407 0.000 0.746 302 E HN 0.480 nan 8.360 nan 0.000 0.466 303 A N 1.004 123.641 122.820 -0.305 0.000 1.858 303 A HA -0.163 4.162 4.320 0.009 0.000 0.216 303 A C 2.512 179.620 177.584 -0.793 0.000 1.190 303 A CA 1.353 52.831 52.037 -0.931 0.000 0.617 303 A CB -0.788 17.741 19.000 -0.786 0.000 0.827 303 A HN 0.128 nan 8.150 nan 0.000 0.443 304 V N 0.294 119.950 119.914 -0.430 0.000 2.469 304 V HA -0.299 3.826 4.120 0.009 0.000 0.251 304 V C 2.302 178.255 176.094 -0.236 0.000 1.064 304 V CA 2.352 64.463 62.300 -0.315 0.000 1.066 304 V CB -1.011 30.705 31.823 -0.179 0.000 0.667 304 V HN 0.641 nan 8.190 nan 0.000 0.461 305 E N -0.063 120.034 120.200 -0.171 0.000 2.112 305 E HA -0.075 4.280 4.350 0.009 0.000 0.190 305 E C 2.159 178.695 176.600 -0.107 0.000 0.979 305 E CA 1.123 57.470 56.400 -0.089 0.000 0.814 305 E CB -0.123 29.565 29.700 -0.021 0.000 0.762 305 E HN 0.592 nan 8.360 nan 0.000 0.460 306 I N 0.934 121.392 120.570 -0.187 0.000 2.286 306 I HA -0.203 3.972 4.170 0.009 0.000 0.245 306 I C 2.534 178.611 176.117 -0.068 0.000 1.104 306 I CA 0.908 62.139 61.300 -0.115 0.000 1.397 306 I CB -0.129 37.825 38.000 -0.077 0.000 1.072 306 I HN 0.037 nan 8.210 nan 0.000 0.417 307 E N 1.507 121.553 120.200 -0.256 0.000 2.051 307 E HA -0.258 4.097 4.350 0.009 0.000 0.192 307 E C 2.155 178.794 176.600 0.066 0.000 0.991 307 E CA 1.734 58.035 56.400 -0.165 0.000 0.799 307 E CB -0.155 29.352 29.700 -0.322 0.000 0.748 307 E HN 0.435 nan 8.360 nan 0.000 0.449 308 Q N -0.056 119.755 119.800 0.020 0.000 2.030 308 Q HA -0.177 4.168 4.340 0.009 0.000 0.204 308 Q C 2.492 178.563 176.000 0.118 0.000 0.986 308 Q CA 1.596 57.462 55.803 0.105 0.000 0.843 308 Q CB -0.295 28.452 28.738 0.015 0.000 0.904 308 Q HN 0.210 nan 8.270 nan 0.000 0.420 309 R N -0.229 120.288 120.500 0.028 0.000 2.153 309 R HA -0.239 4.106 4.340 0.009 0.000 0.252 309 R C 2.062 178.322 176.300 -0.067 0.000 1.158 309 R CA 1.676 57.763 56.100 -0.022 0.000 0.975 309 R CB -0.292 29.964 30.300 -0.074 0.000 0.871 309 R HN 0.319 nan 8.270 nan 0.000 0.450 310 Y N -0.801 119.354 120.300 -0.242 0.000 2.114 310 Y HA -0.261 4.294 4.550 0.009 0.000 0.282 310 Y C 1.740 177.341 175.900 -0.498 0.000 1.165 310 Y CA 1.981 59.790 58.100 -0.486 0.000 1.148 310 Y CB -0.211 37.734 38.460 -0.858 0.000 0.972 310 Y HN 0.047 nan 8.280 nan 0.000 0.504 311 F N -1.480 118.580 119.950 0.182 0.000 2.811 311 F HA 0.043 4.576 4.527 0.010 0.000 0.301 311 F C 1.411 177.285 175.800 0.123 0.000 1.151 311 F CA 0.479 58.587 58.000 0.180 0.000 1.412 311 F CB -0.141 38.966 39.000 0.177 0.000 1.113 311 F HN -0.005 nan 8.300 nan 0.000 0.579 312 L N -1.349 119.971 121.223 0.161 0.000 2.575 312 L HA 0.130 4.476 4.340 0.009 0.000 0.228 312 L C 1.512 178.418 176.870 0.061 0.000 1.075 312 L CA 0.345 55.251 54.840 0.110 0.000 0.867 312 L CB -0.011 42.094 42.059 0.078 0.000 1.097 312 L HN 0.005 nan 8.230 nan 0.000 0.485 313 D N 0.138 120.549 120.400 0.019 0.000 3.012 313 D HA 0.096 4.741 4.640 0.009 0.000 0.284 313 D C 1.980 178.282 176.300 0.005 0.000 1.259 313 D CA 1.110 55.103 54.000 -0.010 0.000 1.036 313 D CB 0.198 40.957 40.800 -0.068 0.000 1.167 313 D HN 0.014 nan 8.370 nan 0.000 0.429 314 A N 0.732 123.527 122.820 -0.043 0.000 1.823 314 A HA 0.120 4.446 4.320 0.009 0.000 0.214 314 A C 0.969 178.635 177.584 0.135 0.000 1.227 314 A CA 0.796 52.847 52.037 0.023 0.000 0.616 314 A CB -0.848 18.140 19.000 -0.019 0.000 0.874 314 A HN 0.324 nan 8.150 nan 0.000 0.455 315 L N 0.881 122.190 121.223 0.144 0.000 2.301 315 L HA 0.317 4.662 4.340 0.009 0.000 0.278 315 L C -2.672 174.488 176.870 0.484 0.000 1.022 315 L CA -2.001 53.022 54.840 0.304 0.000 0.854 315 L CB 1.620 43.794 42.059 0.191 0.000 1.226 315 L HN 0.125 nan 8.230 nan 0.000 0.429 316 P HA -0.019 nan 4.420 nan 0.000 0.271 316 P C 1.140 178.619 177.300 0.298 0.000 1.233 316 P CA -0.245 63.044 63.100 0.315 0.000 0.764 316 P CB 0.977 32.786 31.700 0.182 0.000 0.825 317 V N 2.082 122.133 119.914 0.229 0.000 2.828 317 V HA -0.248 3.878 4.120 0.009 0.000 0.260 317 V C 1.936 177.880 176.094 -0.251 0.000 1.101 317 V CA 1.908 64.140 62.300 -0.114 0.000 1.123 317 V CB -1.924 29.809 31.823 -0.150 0.000 0.704 317 V HN 0.472 nan 8.190 nan 0.000 0.493 318 A N 0.715 123.478 122.820 -0.094 0.000 2.019 318 A HA -0.047 4.278 4.320 0.009 0.000 0.219 318 A C 2.167 179.691 177.584 -0.101 0.000 1.164 318 A CA 1.899 53.879 52.037 -0.095 0.000 0.644 318 A CB -0.665 18.318 19.000 -0.029 0.000 0.805 318 A HN 0.584 nan 8.150 nan 0.000 0.449 319 L N -0.824 120.355 121.223 -0.072 0.000 2.263 319 L HA -0.136 4.209 4.340 0.009 0.000 0.216 319 L C 1.504 178.304 176.870 -0.118 0.000 1.111 319 L CA 1.243 56.068 54.840 -0.026 0.000 0.773 319 L CB -0.266 41.897 42.059 0.173 0.000 0.906 319 L HN 0.684 nan 8.230 nan 0.000 0.439 320 L N -4.759 116.290 121.223 -0.290 0.000 3.347 320 L HA 0.595 4.940 4.340 0.009 0.000 0.306 320 L C 0.797 177.604 176.870 -0.106 0.000 1.301 320 L CA 0.020 54.734 54.840 -0.210 0.000 0.985 320 L CB 0.346 42.215 42.059 -0.317 0.000 1.400 320 L HN 0.024 nan 8.230 nan 0.000 0.601 321 G N 0.497 109.233 108.800 -0.106 0.000 2.148 321 G HA2 -0.267 3.698 3.960 0.009 0.000 0.254 321 G HA3 -0.267 3.698 3.960 0.009 0.000 0.254 321 G C 0.124 174.891 174.900 -0.222 0.000 0.981 321 G CA 0.670 45.757 45.100 -0.022 0.000 0.670 321 G HN 0.426 nan 8.290 nan 0.000 0.528 322 M N -0.232 119.049 119.600 -0.532 0.000 2.359 322 M HA 0.348 4.834 4.480 0.009 0.000 0.322 322 M C 0.391 176.502 176.300 -0.314 0.000 1.166 322 M CA -0.694 54.169 55.300 -0.728 0.000 1.067 322 M CB 1.031 33.099 32.600 -0.886 0.000 1.523 322 M HN 0.140 nan 8.290 nan 0.000 0.467 323 N N 0.476 119.051 118.700 -0.209 0.000 2.439 323 N HA 0.380 5.126 4.740 0.009 0.000 0.249 323 N C 0.403 175.894 175.510 -0.033 0.000 1.003 323 N CA 0.028 53.035 53.050 -0.073 0.000 0.942 323 N CB 1.259 39.733 38.487 -0.022 0.000 1.115 323 N HN 0.715 nan 8.380 nan 0.000 0.505 324 A N 3.773 126.583 122.820 -0.016 0.000 1.894 324 A HA -0.303 4.022 4.320 0.009 0.000 0.220 324 A C 1.585 179.176 177.584 0.012 0.000 1.237 324 A CA 2.373 54.422 52.037 0.021 0.000 0.660 324 A CB -0.985 18.036 19.000 0.035 0.000 0.835 324 A HN 0.801 nan 8.150 nan 0.000 0.461 325 D N -0.352 120.045 120.400 -0.004 0.000 2.133 325 D HA -0.139 4.507 4.640 0.009 0.000 0.195 325 D C 1.807 178.071 176.300 -0.059 0.000 0.997 325 D CA 1.293 55.279 54.000 -0.024 0.000 0.840 325 D CB -0.284 40.502 40.800 -0.022 0.000 0.947 325 D HN 0.472 nan 8.370 nan 0.000 0.452 326 L N -0.434 120.750 121.223 -0.064 0.000 2.201 326 L HA -0.103 4.243 4.340 0.009 0.000 0.212 326 L C 2.169 178.882 176.870 -0.262 0.000 1.105 326 L CA 0.428 55.163 54.840 -0.175 0.000 0.775 326 L CB -0.232 41.768 42.059 -0.098 0.000 0.913 326 L HN 0.119 nan 8.230 nan 0.000 0.440 327 M N 0.383 119.973 119.600 -0.017 0.000 2.077 327 M HA -0.203 4.282 4.480 0.009 0.000 0.261 327 M C 1.806 178.103 176.300 -0.005 0.000 1.070 327 M CA 1.942 57.288 55.300 0.078 0.000 1.125 327 M CB -0.518 32.112 32.600 0.051 0.000 1.339 327 M HN 0.153 nan 8.290 nan 0.000 0.409 328 N N -0.648 118.034 118.700 -0.030 0.000 2.037 328 N HA -0.308 4.438 4.740 0.009 0.000 0.196 328 N C 1.795 177.222 175.510 -0.139 0.000 1.034 328 N CA 1.839 54.849 53.050 -0.068 0.000 0.861 328 N CB -0.318 38.135 38.487 -0.057 0.000 1.039 328 N HN 0.556 nan 8.380 nan 0.000 0.427 329 Q N -0.063 119.645 119.800 -0.152 0.000 2.112 329 Q HA -0.270 4.075 4.340 0.009 0.000 0.206 329 Q C 1.965 177.861 176.000 -0.173 0.000 0.987 329 Q CA 1.643 57.339 55.803 -0.179 0.000 0.858 329 Q CB -0.175 28.439 28.738 -0.207 0.000 0.905 329 Q HN 0.495 nan 8.270 nan 0.000 0.420 330 Y N 0.129 120.231 120.300 -0.329 0.000 2.181 330 Y HA -0.230 4.326 4.550 0.009 0.000 0.288 330 Y C 1.962 177.840 175.900 -0.037 0.000 1.146 330 Y CA 1.562 59.520 58.100 -0.237 0.000 1.164 330 Y CB -0.368 37.910 38.460 -0.303 0.000 0.982 330 Y HN -0.037 nan 8.280 nan 0.000 0.515 331 V N 0.518 120.319 119.914 -0.188 0.000 2.295 331 V HA -0.303 3.823 4.120 0.009 0.000 0.246 331 V C 2.180 178.073 176.094 -0.334 0.000 1.049 331 V CA 2.347 64.495 62.300 -0.253 0.000 1.024 331 V CB -0.667 31.065 31.823 -0.152 0.000 0.648 331 V HN 0.387 nan 8.190 nan 0.000 0.447 332 E N -0.682 119.284 120.200 -0.390 0.000 2.153 332 E HA -0.241 4.114 4.350 0.009 0.000 0.194 332 E C 1.972 178.445 176.600 -0.213 0.000 0.988 332 E CA 1.487 57.530 56.400 -0.594 0.000 0.811 332 E CB -0.209 29.000 29.700 -0.818 0.000 0.746 332 E HN 0.649 nan 8.360 nan 0.000 0.466 333 F N 0.798 120.562 119.950 -0.311 0.000 2.113 333 F HA -0.168 4.364 4.527 0.009 0.000 0.297 333 F C 1.997 177.648 175.800 -0.248 0.000 1.103 333 F CA 0.965 58.822 58.000 -0.237 0.000 1.248 333 F CB -0.347 38.483 39.000 -0.283 0.000 0.999 333 F HN -0.215 nan 8.300 nan 0.000 0.475 334 V N 0.785 120.397 119.914 -0.503 0.000 2.490 334 V HA -0.285 3.841 4.120 0.009 0.000 0.250 334 V C 2.724 178.595 176.094 -0.372 0.000 1.061 334 V CA 1.683 63.666 62.300 -0.529 0.000 1.064 334 V CB -1.677 29.885 31.823 -0.435 0.000 0.670 334 V HN 0.507 nan 8.190 nan 0.000 0.461 335 A N -0.178 122.486 122.820 -0.259 0.000 1.854 335 A HA -0.202 4.124 4.320 0.009 0.000 0.214 335 A C 2.037 179.557 177.584 -0.106 0.000 1.192 335 A CA 1.755 53.711 52.037 -0.136 0.000 0.611 335 A CB -0.642 18.347 19.000 -0.019 0.000 0.832 335 A HN 0.480 nan 8.150 nan 0.000 0.442 336 D N -0.670 119.695 120.400 -0.058 0.000 2.123 336 D HA -0.177 4.468 4.640 0.009 0.000 0.196 336 D C 2.047 178.235 176.300 -0.187 0.000 0.992 336 D CA 1.382 55.354 54.000 -0.047 0.000 0.833 336 D CB -0.307 40.502 40.800 0.015 0.000 0.954 336 D HN 0.511 nan 8.370 nan 0.000 0.455 337 R N -0.048 120.225 120.500 -0.379 0.000 2.120 337 R HA -0.128 4.218 4.340 0.009 0.000 0.234 337 R C 2.085 178.212 176.300 -0.288 0.000 1.123 337 R CA 0.727 56.587 56.100 -0.401 0.000 0.975 337 R CB -0.201 29.725 30.300 -0.624 0.000 0.866 337 R HN 0.140 nan 8.270 nan 0.000 0.446 338 L N 0.348 121.405 121.223 -0.277 0.000 2.049 338 L HA -0.062 4.284 4.340 0.009 0.000 0.203 338 L C 1.856 178.563 176.870 -0.271 0.000 1.074 338 L CA 1.408 56.064 54.840 -0.306 0.000 0.749 338 L CB -0.737 41.168 42.059 -0.257 0.000 0.907 338 L HN 0.158 nan 8.230 nan 0.000 0.439 339 L N -0.606 120.539 121.223 -0.130 0.000 2.021 339 L HA -0.227 4.118 4.340 0.009 0.000 0.215 339 L C 2.590 179.446 176.870 -0.025 0.000 1.074 339 L CA 1.751 56.574 54.840 -0.029 0.000 0.760 339 L CB -1.162 40.888 42.059 -0.016 0.000 0.889 339 L HN 0.147 nan 8.230 nan 0.000 0.433 340 V N -0.619 119.253 119.914 -0.070 0.000 2.427 340 V HA -0.201 3.924 4.120 0.009 0.000 0.248 340 V C 2.418 178.479 176.094 -0.055 0.000 1.051 340 V CA 1.343 63.615 62.300 -0.046 0.000 1.048 340 V CB -1.118 30.668 31.823 -0.061 0.000 0.666 340 V HN 0.514 nan 8.190 nan 0.000 0.456 341 A N -1.973 120.756 122.820 -0.152 0.000 2.255 341 A HA 0.079 4.405 4.320 0.009 0.000 0.206 341 A C 1.784 179.268 177.584 -0.165 0.000 1.193 341 A CA 0.813 52.740 52.037 -0.184 0.000 0.794 341 A CB -0.636 18.185 19.000 -0.297 0.000 0.794 341 A HN 0.586 nan 8.150 nan 0.000 0.481 342 F N -2.179 117.697 119.950 -0.123 0.000 2.706 342 F HA 0.323 4.856 4.527 0.009 0.000 0.313 342 F C 1.765 177.554 175.800 -0.018 0.000 1.096 342 F CA 0.334 58.211 58.000 -0.205 0.000 1.219 342 F CB 0.996 39.729 39.000 -0.444 0.000 1.051 342 F HN 0.417 nan 8.300 nan 0.000 0.568 343 G N 0.843 109.752 108.800 0.181 0.000 2.213 343 G HA2 -0.260 3.706 3.960 0.009 0.000 0.226 343 G HA3 -0.260 3.706 3.960 0.009 0.000 0.226 343 G C 0.163 175.125 174.900 0.104 0.000 0.992 343 G CA -0.210 44.979 45.100 0.148 0.000 0.632 343 G HN 0.337 nan 8.290 nan 0.000 0.511 344 N N 0.502 119.258 118.700 0.094 0.000 2.294 344 N HA 0.466 5.212 4.740 0.009 0.000 0.248 344 N C 0.058 175.592 175.510 0.041 0.000 1.300 344 N CA 0.368 53.453 53.050 0.059 0.000 0.925 344 N CB 0.293 38.804 38.487 0.040 0.000 1.188 344 N HN 0.340 nan 8.380 nan 0.000 0.512 345 K N 0.757 121.177 120.400 0.034 0.000 2.208 345 K HA 0.379 4.704 4.320 0.009 0.000 0.247 345 K C -0.614 176.003 176.600 0.029 0.000 0.953 345 K CA -0.712 55.591 56.287 0.026 0.000 0.837 345 K CB 0.958 33.473 32.500 0.025 0.000 1.131 345 K HN 0.242 nan 8.250 nan 0.000 0.431 346 K N 0.419 120.831 120.400 0.021 0.000 2.457 346 K HA -0.134 4.192 4.320 0.009 0.000 0.269 346 K C -0.166 176.460 176.600 0.043 0.000 0.969 346 K CA 0.730 57.035 56.287 0.031 0.000 0.921 346 K CB 0.002 32.517 32.500 0.025 0.000 0.940 346 K HN 0.739 nan 8.250 nan 0.000 0.517 347 Y N -0.273 119.940 120.300 -0.144 0.000 2.652 347 Y HA 0.098 4.654 4.550 0.009 0.000 0.274 347 Y C 0.900 176.568 175.900 -0.385 0.000 1.148 347 Y CA 0.290 58.203 58.100 -0.313 0.000 1.219 347 Y CB 0.522 38.683 38.460 -0.499 0.000 1.337 347 Y HN 0.641 nan 8.280 nan 0.000 0.490 348 Y N 0.842 121.159 120.300 0.028 0.000 2.503 348 Y HA 0.187 4.743 4.550 0.009 0.000 0.277 348 Y C 0.958 176.826 175.900 -0.053 0.000 1.102 348 Y CA 0.532 58.606 58.100 -0.043 0.000 1.261 348 Y CB 0.224 38.713 38.460 0.048 0.000 1.096 348 Y HN -0.154 nan 8.280 nan 0.000 0.546 349 K N -0.289 120.179 120.400 0.114 0.000 3.274 349 K HA -0.199 4.126 4.320 0.009 0.000 0.305 349 K C 0.262 176.915 176.600 0.088 0.000 1.225 349 K CA 0.614 56.943 56.287 0.069 0.000 0.904 349 K CB -2.786 29.717 32.500 0.004 0.000 1.227 349 K HN 0.295 nan 8.250 nan 0.000 0.453 350 V N -1.375 118.616 119.914 0.129 0.000 3.546 350 V HA 0.252 4.378 4.120 0.009 0.000 0.296 350 V C 0.726 176.874 176.094 0.089 0.000 1.082 350 V CA -0.371 61.974 62.300 0.075 0.000 1.086 350 V CB 0.870 32.717 31.823 0.040 0.000 1.174 350 V HN 0.195 nan 8.190 nan 0.000 0.464 351 E N 0.376 120.552 120.200 -0.040 0.000 2.235 351 E HA 0.302 4.657 4.350 0.009 0.000 0.265 351 E C -0.724 175.576 176.600 -0.500 0.000 0.940 351 E CA -1.033 55.260 56.400 -0.178 0.000 0.819 351 E CB 1.237 30.845 29.700 -0.153 0.000 1.206 351 E HN 0.749 nan 8.360 nan 0.000 0.409 352 N N 3.152 121.221 118.700 -1.053 0.000 2.429 352 N HA -0.010 4.735 4.740 0.009 0.000 0.271 352 N C -1.583 173.590 175.510 -0.562 0.000 1.272 352 N CA -1.134 51.212 53.050 -1.174 0.000 0.921 352 N CB 0.723 38.412 38.487 -1.330 0.000 1.128 352 N HN 0.309 nan 8.380 nan 0.000 0.481 353 P HA -0.009 nan 4.420 nan 0.000 0.220 353 P C -0.307 176.776 177.300 -0.362 0.000 1.152 353 P CA 0.677 63.496 63.100 -0.468 0.000 0.812 353 P CB 0.137 31.455 31.700 -0.637 0.000 0.792 354 F N 2.679 122.420 119.950 -0.349 0.000 2.375 354 F HA 0.131 4.663 4.527 0.009 0.000 0.362 354 F C 1.651 177.085 175.800 -0.610 0.000 1.129 354 F CA -1.584 56.026 58.000 -0.649 0.000 1.154 354 F CB 0.089 38.344 39.000 -1.241 0.000 1.205 354 F HN -0.096 nan 8.300 nan 0.000 0.513 355 D N 2.926 123.214 120.400 -0.186 0.000 2.144 355 D HA -0.266 4.380 4.640 0.009 0.000 0.199 355 D C 1.837 178.083 176.300 -0.091 0.000 0.984 355 D CA 1.302 55.239 54.000 -0.105 0.000 0.834 355 D CB -0.781 40.019 40.800 0.000 0.000 0.955 355 D HN 0.489 nan 8.370 nan 0.000 0.465 356 F N 0.031 120.006 119.950 0.041 0.000 2.408 356 F HA 0.088 4.621 4.527 0.009 0.000 0.300 356 F C 1.870 177.613 175.800 -0.094 0.000 1.090 356 F CA 0.317 58.313 58.000 -0.006 0.000 1.427 356 F CB -0.644 38.362 39.000 0.009 0.000 1.070 356 F HN -0.220 nan 8.300 nan 0.000 0.549 357 M N 1.769 121.157 119.600 -0.353 0.000 2.568 357 M HA 0.045 4.530 4.480 0.009 0.000 0.226 357 M C 1.774 178.007 176.300 -0.111 0.000 1.148 357 M CA 0.246 55.388 55.300 -0.263 0.000 1.007 357 M CB -1.189 31.249 32.600 -0.270 0.000 1.651 357 M HN 0.553 nan 8.290 nan 0.000 0.488 358 E N 0.463 120.615 120.200 -0.081 0.000 2.110 358 E HA -0.149 4.207 4.350 0.009 0.000 0.193 358 E C 0.707 177.296 176.600 -0.018 0.000 0.988 358 E CA 0.533 56.915 56.400 -0.030 0.000 0.804 358 E CB -0.073 29.615 29.700 -0.020 0.000 0.745 358 E HN 0.484 nan 8.360 nan 0.000 0.458 359 N N 0.000 118.675 118.700 -0.042 0.000 1.763 359 N HA 0.000 4.745 4.740 0.009 0.000 0.220 359 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 359 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667