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 2di3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVKAHESVMD WVTEELRSGR LKIGDHLPSE RALSETLGVS RSSLREALRV DATA SEQUENCE LEALGTISTA TGSGPRSGTI ITAAPGQALS LSVTLQLVTN QVGHHDIYET DATA SEQUENCE RQLLEGWAAL HSSAERGDWD VAEALLEKMD DPSLPLEDFL RFDAEFHVVI DATA SEQUENCE SKGAENPLIS TLMEALRLSV ADHTVARARA LPDWRATSAR LQKEHRAILA DATA SEQUENCE ALRAGESTVA ATLIKEHIEG YYEETAAAEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.059 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 V N 1.854 121.798 119.914 0.050 0.000 2.307 3 V HA -0.084 4.036 4.120 0.000 0.000 0.245 3 V C 2.697 178.852 176.094 0.102 0.000 1.045 3 V CA 1.890 64.239 62.300 0.083 0.000 1.024 3 V CB -0.835 31.018 31.823 0.049 0.000 0.651 3 V HN 0.808 nan 8.190 nan 0.000 0.449 4 K N 0.359 120.794 120.400 0.058 0.000 2.032 4 K HA -0.157 4.163 4.320 0.000 0.000 0.209 4 K C 2.287 178.911 176.600 0.039 0.000 1.048 4 K CA 1.784 58.095 56.287 0.041 0.000 0.927 4 K CB -0.770 31.744 32.500 0.023 0.000 0.712 4 K HN 0.475 nan 8.250 nan 0.000 0.441 5 A N 0.427 123.273 122.820 0.043 0.000 1.877 5 A HA -0.225 4.096 4.320 0.000 0.000 0.216 5 A C 2.119 179.732 177.584 0.048 0.000 1.186 5 A CA 2.120 54.175 52.037 0.031 0.000 0.620 5 A CB -0.875 18.142 19.000 0.028 0.000 0.822 5 A HN 0.519 nan 8.150 nan 0.000 0.443 6 H N 0.051 119.125 119.070 0.007 0.000 2.289 6 H HA -0.144 4.412 4.556 0.000 0.000 0.296 6 H C 1.919 177.263 175.328 0.027 0.000 1.091 6 H CA 2.327 58.384 56.048 0.015 0.000 1.274 6 H CB -0.226 29.543 29.762 0.011 0.000 1.364 6 H HN 0.605 nan 8.280 nan 0.000 0.490 7 E N -0.322 119.818 120.200 -0.100 0.000 2.106 7 E HA -0.131 4.219 4.350 0.000 0.000 0.192 7 E C 2.457 179.010 176.600 -0.079 0.000 0.984 7 E CA 1.104 57.425 56.400 -0.130 0.000 0.806 7 E CB -0.015 29.693 29.700 0.013 0.000 0.750 7 E HN 0.426 nan 8.360 nan 0.000 0.458 8 S N 0.516 116.200 115.700 -0.027 0.000 2.368 8 S HA -0.135 4.335 4.470 0.000 0.000 0.225 8 S C 2.214 176.839 174.600 0.042 0.000 1.030 8 S CA 0.955 59.162 58.200 0.011 0.000 0.999 8 S CB -0.128 63.072 63.200 0.000 0.000 0.844 8 S HN 0.067 nan 8.310 nan 0.000 0.459 9 V N 1.975 121.886 119.914 -0.005 0.000 2.307 9 V HA -0.157 3.963 4.120 0.000 0.000 0.245 9 V C 2.410 178.546 176.094 0.070 0.000 1.045 9 V CA 1.356 63.685 62.300 0.048 0.000 1.024 9 V CB -0.569 31.252 31.823 -0.003 0.000 0.651 9 V HN 0.424 nan 8.190 nan 0.000 0.449 10 M N -0.094 119.449 119.600 -0.095 0.000 2.086 10 M HA -0.160 4.321 4.480 0.000 0.000 0.261 10 M C 1.983 178.271 176.300 -0.020 0.000 1.067 10 M CA 1.714 56.954 55.300 -0.100 0.000 1.116 10 M CB -1.433 31.020 32.600 -0.245 0.000 1.348 10 M HN 0.348 nan 8.290 nan 0.000 0.407 11 D N -1.240 119.159 120.400 -0.002 0.000 2.117 11 D HA -0.191 4.450 4.640 0.000 0.000 0.197 11 D C 1.718 178.050 176.300 0.054 0.000 0.987 11 D CA 0.903 54.915 54.000 0.019 0.000 0.829 11 D CB -0.408 40.410 40.800 0.030 0.000 0.961 11 D HN 0.509 nan 8.370 nan 0.000 0.460 12 W N 1.295 122.565 121.300 -0.050 0.000 2.378 12 W HA -0.178 4.482 4.660 0.000 0.000 0.313 12 W C 2.129 178.628 176.519 -0.032 0.000 1.197 12 W CA 1.172 58.496 57.345 -0.035 0.000 1.304 12 W CB -0.431 29.010 29.460 -0.032 0.000 1.148 12 W HN -0.235 nan 8.180 nan 0.000 0.494 13 V N 0.532 120.497 119.914 0.086 0.000 2.343 13 V HA -0.356 3.765 4.120 0.000 0.000 0.247 13 V C 2.241 178.216 176.094 -0.199 0.000 1.051 13 V CA 2.474 64.711 62.300 -0.105 0.000 1.036 13 V CB -1.487 30.384 31.823 0.081 0.000 0.654 13 V HN 0.231 nan 8.190 nan 0.000 0.451 14 T N -0.470 114.014 114.554 -0.117 0.000 2.684 14 T HA -0.254 4.097 4.350 0.000 0.000 0.267 14 T C 1.949 176.554 174.700 -0.159 0.000 1.036 14 T CA 1.951 63.985 62.100 -0.110 0.000 1.148 14 T CB -0.252 68.575 68.868 -0.068 0.000 0.863 14 T HN 0.469 nan 8.240 nan 0.000 0.436 15 E N 0.863 120.941 120.200 -0.204 0.000 2.150 15 E HA -0.108 4.242 4.350 0.000 0.000 0.193 15 E C 2.236 178.656 176.600 -0.300 0.000 0.985 15 E CA 0.965 57.233 56.400 -0.220 0.000 0.814 15 E CB -0.144 29.432 29.700 -0.206 0.000 0.752 15 E HN 0.327 nan 8.360 nan 0.000 0.466 16 E N 0.089 120.003 120.200 -0.478 0.000 2.072 16 E HA -0.117 4.233 4.350 0.000 0.000 0.191 16 E C 2.255 178.692 176.600 -0.272 0.000 0.985 16 E CA 0.749 56.859 56.400 -0.483 0.000 0.801 16 E CB -0.267 28.959 29.700 -0.790 0.000 0.750 16 E HN 0.366 nan 8.360 nan 0.000 0.452 17 L N 0.328 121.417 121.223 -0.223 0.000 2.093 17 L HA -0.094 4.247 4.340 0.000 0.000 0.208 17 L C 2.809 179.613 176.870 -0.110 0.000 1.085 17 L CA 0.940 55.698 54.840 -0.137 0.000 0.755 17 L CB -0.352 41.643 42.059 -0.107 0.000 0.904 17 L HN 0.048 nan 8.230 nan 0.000 0.435 18 R N 0.339 120.769 120.500 -0.117 0.000 2.073 18 R HA -0.161 4.179 4.340 0.000 0.000 0.234 18 R C 2.509 178.759 176.300 -0.083 0.000 1.134 18 R CA 1.838 57.885 56.100 -0.089 0.000 0.952 18 R CB -0.131 30.117 30.300 -0.086 0.000 0.850 18 R HN 0.437 nan 8.270 nan 0.000 0.433 19 S N -1.480 114.158 115.700 -0.103 0.000 2.481 19 S HA 0.072 4.542 4.470 0.000 0.000 0.231 19 S C 1.428 175.983 174.600 -0.074 0.000 0.996 19 S CA 0.778 58.926 58.200 -0.086 0.000 0.942 19 S CB 0.400 63.540 63.200 -0.100 0.000 0.768 19 S HN 0.632 nan 8.310 nan 0.000 0.520 20 G N 1.760 110.511 108.800 -0.082 0.000 2.217 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 20 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 20 G C 0.993 175.855 174.900 -0.064 0.000 0.990 20 G CA 0.246 45.308 45.100 -0.063 0.000 0.627 20 G HN 0.493 nan 8.290 nan 0.000 0.522 21 R N -0.513 119.937 120.500 -0.083 0.000 2.159 21 R HA 0.152 4.492 4.340 0.000 0.000 0.237 21 R C 0.994 177.254 176.300 -0.067 0.000 1.131 21 R CA 1.056 57.112 56.100 -0.073 0.000 0.982 21 R CB -0.084 30.158 30.300 -0.096 0.000 0.868 21 R HN 0.442 nan 8.270 nan 0.000 0.453 22 L N -0.266 120.901 121.223 -0.094 0.000 2.376 22 L HA 0.435 4.776 4.340 0.000 0.000 0.258 22 L C -0.784 176.051 176.870 -0.057 0.000 1.013 22 L CA -0.883 53.916 54.840 -0.067 0.000 0.822 22 L CB 2.555 44.553 42.059 -0.102 0.000 1.388 22 L HN -0.151 nan 8.230 nan 0.000 0.413 23 K N 1.215 121.598 120.400 -0.028 0.000 2.443 23 K HA 0.535 4.855 4.320 0.000 0.000 0.251 23 K C -0.981 175.610 176.600 -0.016 0.000 0.972 23 K CA -0.919 55.353 56.287 -0.024 0.000 0.833 23 K CB 2.332 34.824 32.500 -0.014 0.000 1.317 23 K HN 0.268 nan 8.250 nan 0.000 0.441 24 I N 2.043 122.602 120.570 -0.019 0.000 2.775 24 I HA -0.045 4.126 4.170 0.000 0.000 0.290 24 I C 1.463 177.574 176.117 -0.010 0.000 1.203 24 I CA 1.502 62.792 61.300 -0.016 0.000 1.433 24 I CB -0.259 37.730 38.000 -0.018 0.000 1.354 24 I HN 1.053 nan 8.210 nan 0.000 0.579 25 G N 5.028 113.819 108.800 -0.015 0.000 2.232 25 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 25 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 25 G C 0.134 175.034 174.900 -0.000 0.000 0.996 25 G CA -0.271 44.821 45.100 -0.014 0.000 0.626 25 G HN 0.537 nan 8.290 nan 0.000 0.509 26 D N 0.976 121.389 120.400 0.022 0.000 2.344 26 D HA 0.415 5.055 4.640 0.000 0.000 0.244 26 D C 0.512 176.856 176.300 0.074 0.000 1.134 26 D CA -0.043 54.008 54.000 0.084 0.000 0.930 26 D CB 0.267 41.110 40.800 0.072 0.000 1.175 26 D HN 0.432 nan 8.370 nan 0.000 0.437 27 H N 0.686 119.781 119.070 0.042 0.000 2.525 27 H HA 0.252 4.808 4.556 0.000 0.000 0.339 27 H C 0.349 175.727 175.328 0.083 0.000 1.109 27 H CA -0.459 55.620 56.048 0.052 0.000 1.352 27 H CB 1.170 30.955 29.762 0.039 0.000 1.461 27 H HN 0.112 nan 8.280 nan 0.000 0.533 28 L N 3.537 124.870 121.223 0.185 0.000 2.468 28 L HA 0.231 4.571 4.340 0.000 0.000 0.254 28 L C -1.879 175.080 176.870 0.149 0.000 1.171 28 L CA -1.910 53.048 54.840 0.198 0.000 0.809 28 L CB 0.022 42.174 42.059 0.155 0.000 1.155 28 L HN 0.390 nan 8.230 nan 0.000 0.473 29 P HA 0.067 nan 4.420 nan 0.000 0.273 29 P C -0.784 176.514 177.300 -0.003 0.000 1.250 29 P CA -0.512 62.609 63.100 0.036 0.000 0.793 29 P CB 0.510 32.191 31.700 -0.033 0.000 1.011 30 S N -0.303 115.392 115.700 -0.009 0.000 2.580 30 S HA 0.010 4.480 4.470 0.000 0.000 0.266 30 S C 1.089 175.662 174.600 -0.046 0.000 1.354 30 S CA -0.183 58.008 58.200 -0.014 0.000 1.008 30 S CB 0.062 63.255 63.200 -0.013 0.000 0.898 30 S HN 0.435 nan 8.310 nan 0.000 0.555 31 E N 0.702 120.879 120.200 -0.038 0.000 2.110 31 E HA -0.210 4.140 4.350 0.000 0.000 0.193 31 E C 2.191 178.751 176.600 -0.067 0.000 0.988 31 E CA 1.184 57.550 56.400 -0.056 0.000 0.804 31 E CB -0.179 29.499 29.700 -0.036 0.000 0.745 31 E HN 0.743 nan 8.360 nan 0.000 0.458 32 R N 1.147 121.616 120.500 -0.050 0.000 2.083 32 R HA -0.174 4.167 4.340 0.000 0.000 0.237 32 R C 2.223 178.483 176.300 -0.066 0.000 1.137 32 R CA 1.689 57.760 56.100 -0.049 0.000 0.951 32 R CB -0.304 29.976 30.300 -0.033 0.000 0.851 32 R HN 0.146 nan 8.270 nan 0.000 0.434 33 A N 0.574 123.351 122.820 -0.071 0.000 1.855 33 A HA -0.111 4.209 4.320 0.000 0.000 0.215 33 A C 2.049 179.543 177.584 -0.151 0.000 1.191 33 A CA 1.286 53.271 52.037 -0.086 0.000 0.613 33 A CB -0.764 18.197 19.000 -0.065 0.000 0.829 33 A HN 0.373 nan 8.150 nan 0.000 0.442 34 L N 1.079 122.178 121.223 -0.207 0.000 2.046 34 L HA -0.162 4.179 4.340 0.000 0.000 0.208 34 L C 2.795 179.496 176.870 -0.282 0.000 1.077 34 L CA 2.831 57.457 54.840 -0.356 0.000 0.747 34 L CB -0.786 41.040 42.059 -0.388 0.000 0.896 34 L HN 0.530 nan 8.230 nan 0.000 0.432 35 S N -1.472 114.122 115.700 -0.177 0.000 2.383 35 S HA -0.277 4.194 4.470 0.000 0.000 0.229 35 S C 1.947 176.479 174.600 -0.113 0.000 1.030 35 S CA 1.359 59.481 58.200 -0.129 0.000 1.002 35 S CB -0.747 62.403 63.200 -0.084 0.000 0.829 35 S HN 0.656 nan 8.310 nan 0.000 0.467 36 E N 1.062 121.200 120.200 -0.104 0.000 2.072 36 E HA -0.120 4.231 4.350 0.000 0.000 0.191 36 E C 1.871 178.419 176.600 -0.087 0.000 0.985 36 E CA 1.508 57.862 56.400 -0.078 0.000 0.801 36 E CB -0.324 29.340 29.700 -0.061 0.000 0.750 36 E HN 0.599 nan 8.360 nan 0.000 0.452 37 T N 1.380 115.856 114.554 -0.130 0.000 2.720 37 T HA -0.124 4.226 4.350 0.000 0.000 0.268 37 T C 1.769 176.393 174.700 -0.127 0.000 1.037 37 T CA 1.096 63.116 62.100 -0.133 0.000 1.144 37 T CB -0.089 68.639 68.868 -0.234 0.000 0.864 37 T HN 0.178 nan 8.240 nan 0.000 0.444 38 L N 0.104 121.223 121.223 -0.175 0.000 2.418 38 L HA 0.238 4.578 4.340 0.000 0.000 0.218 38 L C 1.755 178.588 176.870 -0.063 0.000 1.125 38 L CA 0.409 55.177 54.840 -0.119 0.000 0.835 38 L CB -0.590 41.378 42.059 -0.152 0.000 0.953 38 L HN 0.481 nan 8.230 nan 0.000 0.454 39 G N 1.448 110.211 108.800 -0.062 0.000 2.256 39 G HA2 -0.192 3.768 3.960 0.000 0.000 0.272 39 G HA3 -0.192 3.768 3.960 0.000 0.000 0.272 39 G C -0.069 174.811 174.900 -0.034 0.000 1.076 39 G CA 0.255 45.332 45.100 -0.038 0.000 0.882 39 G HN 0.293 nan 8.290 nan 0.000 0.497 40 V N -2.807 117.081 119.914 -0.044 0.000 3.040 40 V HA 0.945 5.066 4.120 0.000 0.000 0.312 40 V C 0.652 176.725 176.094 -0.034 0.000 1.115 40 V CA -0.341 61.939 62.300 -0.034 0.000 0.998 40 V CB 1.608 33.410 31.823 -0.034 0.000 1.042 40 V HN 1.541 nan 8.190 nan 0.000 0.433 41 S N 2.208 117.893 115.700 -0.024 0.000 2.563 41 S HA 0.220 4.691 4.470 0.000 0.000 0.284 41 S C 0.935 175.519 174.600 -0.027 0.000 1.331 41 S CA 0.056 58.243 58.200 -0.022 0.000 1.047 41 S CB 0.334 63.525 63.200 -0.015 0.000 0.859 41 S HN 0.847 nan 8.310 nan 0.000 0.514 42 R N 1.513 121.997 120.500 -0.027 0.000 2.120 42 R HA -0.101 4.240 4.340 0.000 0.000 0.234 42 R C 2.678 178.965 176.300 -0.022 0.000 1.123 42 R CA 1.510 57.593 56.100 -0.029 0.000 0.975 42 R CB -0.651 29.634 30.300 -0.026 0.000 0.866 42 R HN 0.921 nan 8.270 nan 0.000 0.446 43 S N 0.611 116.302 115.700 -0.016 0.000 2.368 43 S HA -0.147 4.323 4.470 0.000 0.000 0.224 43 S C 2.140 176.735 174.600 -0.008 0.000 1.029 43 S CA 1.320 59.514 58.200 -0.010 0.000 0.988 43 S CB -0.327 62.868 63.200 -0.008 0.000 0.838 43 S HN 0.376 nan 8.310 nan 0.000 0.462 44 S N 2.083 117.779 115.700 -0.008 0.000 2.402 44 S HA 0.105 4.575 4.470 0.000 0.000 0.229 44 S C 1.912 176.512 174.600 -0.001 0.000 1.021 44 S CA 0.677 58.876 58.200 -0.001 0.000 0.974 44 S CB -0.750 62.450 63.200 -0.000 0.000 0.800 44 S HN 0.418 nan 8.310 nan 0.000 0.484 45 L N 1.877 123.092 121.223 -0.014 0.000 2.072 45 L HA 0.110 4.451 4.340 0.000 0.000 0.205 45 L C 2.702 179.565 176.870 -0.012 0.000 1.079 45 L CA 1.861 56.689 54.840 -0.021 0.000 0.752 45 L CB -0.942 41.087 42.059 -0.049 0.000 0.906 45 L HN 0.375 nan 8.230 nan 0.000 0.436 46 R N -0.180 120.313 120.500 -0.012 0.000 2.096 46 R HA -0.239 4.101 4.340 0.000 0.000 0.235 46 R C 2.148 178.450 176.300 0.004 0.000 1.127 46 R CA 1.682 57.779 56.100 -0.005 0.000 0.968 46 R CB -0.043 30.253 30.300 -0.007 0.000 0.861 46 R HN 0.336 nan 8.270 nan 0.000 0.440 47 E N 0.395 120.598 120.200 0.005 0.000 2.047 47 E HA -0.107 4.244 4.350 0.000 0.000 0.191 47 E C 1.681 178.293 176.600 0.021 0.000 0.987 47 E CA 1.763 58.168 56.400 0.009 0.000 0.799 47 E CB -0.298 29.405 29.700 0.006 0.000 0.752 47 E HN 0.405 nan 8.360 nan 0.000 0.449 48 A N 0.677 123.517 122.820 0.034 0.000 1.933 48 A HA -0.125 4.195 4.320 0.000 0.000 0.218 48 A C 2.120 179.746 177.584 0.070 0.000 1.175 48 A CA 1.379 53.458 52.037 0.071 0.000 0.628 48 A CB -0.543 18.511 19.000 0.089 0.000 0.814 48 A HN 0.346 nan 8.150 nan 0.000 0.444 49 L N -0.787 120.460 121.223 0.040 0.000 2.156 49 L HA -0.029 4.311 4.340 0.000 0.000 0.208 49 L C 2.520 179.407 176.870 0.028 0.000 1.095 49 L CA 1.694 56.554 54.840 0.034 0.000 0.770 49 L CB -1.203 40.865 42.059 0.016 0.000 0.914 49 L HN 0.533 nan 8.230 nan 0.000 0.439 50 R N -0.340 120.172 120.500 0.020 0.000 2.092 50 R HA -0.111 4.229 4.340 0.000 0.000 0.231 50 R C 2.210 178.520 176.300 0.015 0.000 1.119 50 R CA 1.116 57.224 56.100 0.014 0.000 0.970 50 R CB 0.127 30.432 30.300 0.008 0.000 0.864 50 R HN 0.138 nan 8.270 nan 0.000 0.440 51 V N 1.172 121.097 119.914 0.019 0.000 2.379 51 V HA -0.204 3.916 4.120 0.000 0.000 0.245 51 V C 2.297 178.406 176.094 0.026 0.000 1.044 51 V CA 1.432 63.739 62.300 0.012 0.000 1.036 51 V CB -0.287 31.535 31.823 -0.003 0.000 0.664 51 V HN 0.334 nan 8.190 nan 0.000 0.453 52 L N -0.093 121.163 121.223 0.054 0.000 2.131 52 L HA -0.151 4.190 4.340 0.000 0.000 0.210 52 L C 2.706 179.598 176.870 0.038 0.000 1.092 52 L CA 1.474 56.354 54.840 0.066 0.000 0.759 52 L CB -0.538 41.574 42.059 0.089 0.000 0.903 52 L HN 0.385 nan 8.230 nan 0.000 0.435 53 E N 0.787 121.003 120.200 0.027 0.000 2.072 53 E HA -0.203 4.147 4.350 0.000 0.000 0.191 53 E C 2.150 178.757 176.600 0.012 0.000 0.985 53 E CA 1.417 57.826 56.400 0.015 0.000 0.801 53 E CB 0.124 29.831 29.700 0.011 0.000 0.750 53 E HN 0.413 nan 8.360 nan 0.000 0.452 54 A N 1.102 123.929 122.820 0.011 0.000 1.969 54 A HA -0.077 4.244 4.320 0.000 0.000 0.218 54 A C 2.395 179.983 177.584 0.007 0.000 1.169 54 A CA 0.892 52.933 52.037 0.007 0.000 0.635 54 A CB -0.499 18.503 19.000 0.003 0.000 0.810 54 A HN 0.290 nan 8.150 nan 0.000 0.445 55 L N -1.980 119.249 121.223 0.010 0.000 2.240 55 L HA 0.092 4.432 4.340 0.000 0.000 0.211 55 L C 1.999 178.876 176.870 0.013 0.000 1.106 55 L CA 0.910 55.757 54.840 0.011 0.000 0.793 55 L CB -0.344 41.726 42.059 0.017 0.000 0.927 55 L HN 0.609 nan 8.230 nan 0.000 0.446 56 G N -0.986 107.822 108.800 0.014 0.000 2.218 56 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 56 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 56 G C 0.905 175.812 174.900 0.012 0.000 0.994 56 G CA 0.448 45.554 45.100 0.011 0.000 0.637 56 G HN 0.200 nan 8.290 nan 0.000 0.505 57 T N 0.667 115.234 114.554 0.022 0.000 2.759 57 T HA 0.161 4.512 4.350 0.000 0.000 0.269 57 T C 1.101 175.813 174.700 0.019 0.000 1.042 57 T CA 1.428 63.544 62.100 0.025 0.000 1.140 57 T CB 0.277 69.173 68.868 0.047 0.000 0.864 57 T HN 0.352 nan 8.240 nan 0.000 0.455 58 I N 0.084 120.665 120.570 0.019 0.000 2.740 58 I HA 0.586 4.756 4.170 0.000 0.000 0.303 58 I C -0.118 175.997 176.117 -0.003 0.000 1.044 58 I CA -0.781 60.524 61.300 0.009 0.000 1.064 58 I CB 1.989 40.001 38.000 0.020 0.000 1.249 58 I HN 0.020 nan 8.210 nan 0.000 0.433 59 S N 2.191 117.878 115.700 -0.021 0.000 2.595 59 S HA 0.799 5.270 4.470 0.000 0.000 0.281 59 S C -0.785 173.791 174.600 -0.040 0.000 1.117 59 S CA -0.353 57.831 58.200 -0.026 0.000 0.873 59 S CB 1.715 64.896 63.200 -0.031 0.000 1.108 59 S HN 0.728 nan 8.310 nan 0.000 0.477 60 T N 0.593 115.132 114.554 -0.025 0.000 2.824 60 T HA 0.819 5.169 4.350 0.000 0.000 0.282 60 T C -0.561 174.134 174.700 -0.009 0.000 0.993 60 T CA -0.762 61.326 62.100 -0.020 0.000 0.967 60 T CB 1.398 70.266 68.868 -0.000 0.000 0.960 60 T HN 0.847 nan 8.240 nan 0.000 0.441 61 A N 3.290 126.110 122.820 0.001 0.000 2.273 61 A HA 0.717 5.038 4.320 0.000 0.000 0.315 61 A C 0.675 178.293 177.584 0.058 0.000 1.256 61 A CA -0.874 51.182 52.037 0.032 0.000 0.851 61 A CB 0.304 19.335 19.000 0.052 0.000 1.172 61 A HN 1.123 nan 8.150 nan 0.000 0.508 62 T N -0.181 114.398 114.554 0.042 0.000 2.860 62 T HA 0.482 4.833 4.350 0.000 0.000 0.299 62 T C 1.196 175.923 174.700 0.044 0.000 1.045 62 T CA 0.426 62.550 62.100 0.039 0.000 1.071 62 T CB 1.042 69.926 68.868 0.027 0.000 0.985 62 T HN 2.339 nan 8.240 nan 0.000 0.537 63 G N 0.930 109.752 108.800 0.037 0.000 2.179 63 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 63 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 63 G C 0.803 175.722 174.900 0.032 0.000 1.010 63 G CA 0.340 45.458 45.100 0.030 0.000 0.736 63 G HN 0.852 nan 8.290 nan 0.000 0.513 64 S N -0.222 115.507 115.700 0.049 0.000 2.496 64 S HA 0.322 4.792 4.470 0.000 0.000 0.224 64 S C 1.861 176.451 174.600 -0.017 0.000 0.996 64 S CA 0.370 58.593 58.200 0.038 0.000 0.927 64 S CB 0.201 63.486 63.200 0.143 0.000 0.774 64 S HN 1.505 nan 8.310 nan 0.000 0.524 65 G N 3.705 112.504 108.800 -0.001 0.000 2.257 65 G HA2 0.085 4.045 3.960 0.000 0.000 0.235 65 G HA3 0.085 4.045 3.960 0.000 0.000 0.235 65 G C -0.679 174.203 174.900 -0.030 0.000 1.225 65 G CA -0.623 44.469 45.100 -0.013 0.000 0.878 65 G HN 0.247 nan 8.290 nan 0.000 0.505 66 P HA -0.021 nan 4.420 nan 0.000 0.233 66 P C 0.691 177.960 177.300 -0.052 0.000 1.167 66 P CA 0.266 63.344 63.100 -0.037 0.000 0.770 66 P CB 0.435 32.115 31.700 -0.033 0.000 0.837 67 R N 0.631 121.067 120.500 -0.107 0.000 2.641 67 R HA 0.114 4.454 4.340 0.000 0.000 0.269 67 R C 1.955 178.246 176.300 -0.015 0.000 1.074 67 R CA 0.417 56.418 56.100 -0.165 0.000 1.133 67 R CB 0.375 30.335 30.300 -0.567 0.000 1.029 67 R HN 0.107 nan 8.270 nan 0.000 0.488 68 S N 1.372 117.124 115.700 0.087 0.000 2.400 68 S HA -0.130 4.340 4.470 0.000 0.000 0.232 68 S C 1.552 176.261 174.600 0.182 0.000 1.025 68 S CA 1.054 59.331 58.200 0.128 0.000 0.993 68 S CB -0.271 63.001 63.200 0.119 0.000 0.808 68 S HN 1.000 nan 8.310 nan 0.000 0.478 69 G N -0.171 108.873 108.800 0.406 0.000 2.176 69 G HA2 -0.202 3.759 3.960 0.000 0.000 0.253 69 G HA3 -0.202 3.759 3.960 0.000 0.000 0.253 69 G C 0.152 175.081 174.900 0.047 0.000 0.979 69 G CA 0.313 45.566 45.100 0.254 0.000 0.641 69 G HN 0.739 nan 8.290 nan 0.000 0.530 70 T N 1.437 116.011 114.554 0.033 0.000 2.770 70 T HA 0.654 5.004 4.350 0.000 0.000 0.297 70 T C 0.272 174.894 174.700 -0.130 0.000 0.997 70 T CA -0.137 61.942 62.100 -0.035 0.000 0.949 70 T CB 1.326 70.203 68.868 0.015 0.000 0.941 70 T HN 0.333 nan 8.240 nan 0.000 0.457 71 I N 3.277 123.736 120.570 -0.184 0.000 2.493 71 I HA 0.436 4.607 4.170 0.000 0.000 0.298 71 I C 0.108 176.177 176.117 -0.079 0.000 0.998 71 I CA -1.113 60.062 61.300 -0.209 0.000 1.137 71 I CB 1.953 39.775 38.000 -0.297 0.000 1.310 71 I HN 0.488 nan 8.210 nan 0.000 0.445 72 I N 5.501 126.046 120.570 -0.042 0.000 2.389 72 I HA 0.045 4.215 4.170 0.000 0.000 0.295 72 I C 0.840 176.944 176.117 -0.022 0.000 1.117 72 I CA 0.374 61.668 61.300 -0.010 0.000 1.317 72 I CB 0.301 38.303 38.000 0.004 0.000 1.431 72 I HN 0.710 nan 8.210 nan 0.000 0.521 73 T N 3.957 118.500 114.554 -0.018 0.000 3.034 73 T HA 0.131 4.482 4.350 0.000 0.000 0.248 73 T C 1.288 175.982 174.700 -0.010 0.000 1.040 73 T CA 0.510 62.599 62.100 -0.017 0.000 1.107 73 T CB 0.216 69.073 68.868 -0.018 0.000 0.932 73 T HN 0.778 nan 8.240 nan 0.000 0.474 74 A N 1.032 123.850 122.820 -0.004 0.000 2.791 74 A HA 0.065 4.385 4.320 0.000 0.000 0.292 74 A C 0.547 178.130 177.584 -0.002 0.000 1.487 74 A CA 0.495 52.531 52.037 -0.002 0.000 0.760 74 A CB -2.161 16.834 19.000 -0.008 0.000 1.031 74 A HN 0.868 nan 8.150 nan 0.000 0.503 75 A N 0.200 123.020 122.820 0.000 0.000 2.304 75 A HA 0.777 5.097 4.320 0.000 0.000 0.301 75 A C -0.222 177.364 177.584 0.004 0.000 1.132 75 A CA -1.138 50.899 52.037 0.001 0.000 0.819 75 A CB 0.570 19.571 19.000 0.002 0.000 1.094 75 A HN 0.420 nan 8.150 nan 0.000 0.492 76 P HA 0.034 nan 4.420 nan 0.000 0.223 76 P C 1.008 178.310 177.300 0.004 0.000 1.151 76 P CA 1.478 64.579 63.100 0.002 0.000 0.787 76 P CB -0.041 31.658 31.700 -0.002 0.000 0.788 77 G N 0.868 109.672 108.800 0.006 0.000 2.598 77 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 77 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 77 G C 0.285 175.189 174.900 0.007 0.000 1.302 77 G CA 0.122 45.226 45.100 0.007 0.000 0.903 77 G HN 0.236 nan 8.290 nan 0.000 0.575 78 Q N -0.329 119.475 119.800 0.006 0.000 2.247 78 Q HA 0.446 4.786 4.340 0.000 0.000 0.211 78 Q C 2.657 178.659 176.000 0.004 0.000 0.861 78 Q CA 1.337 57.144 55.803 0.007 0.000 0.949 78 Q CB 0.213 28.956 28.738 0.008 0.000 1.115 78 Q HN 1.073 nan 8.270 nan 0.000 0.507 79 A N 1.495 124.315 122.820 0.001 0.000 1.884 79 A HA -0.234 4.087 4.320 0.000 0.000 0.219 79 A C 2.053 179.635 177.584 -0.004 0.000 1.197 79 A CA 1.836 53.871 52.037 -0.003 0.000 0.637 79 A CB -0.696 18.300 19.000 -0.005 0.000 0.827 79 A HN 0.354 nan 8.150 nan 0.000 0.450 80 L N -0.386 120.835 121.223 -0.004 0.000 2.046 80 L HA -0.088 4.252 4.340 0.000 0.000 0.208 80 L C 2.528 179.396 176.870 -0.003 0.000 1.077 80 L CA 2.641 57.477 54.840 -0.006 0.000 0.747 80 L CB -0.796 41.258 42.059 -0.008 0.000 0.896 80 L HN 0.288 nan 8.230 nan 0.000 0.432 81 S N -0.608 115.094 115.700 0.003 0.000 2.368 81 S HA -0.103 4.367 4.470 0.000 0.000 0.225 81 S C 1.922 176.525 174.600 0.006 0.000 1.030 81 S CA 1.496 59.701 58.200 0.008 0.000 0.999 81 S CB -0.388 62.821 63.200 0.016 0.000 0.844 81 S HN 0.468 nan 8.310 nan 0.000 0.459 82 L N 0.797 122.023 121.223 0.004 0.000 2.079 82 L HA -0.113 4.228 4.340 0.000 0.000 0.210 82 L C 2.670 179.539 176.870 -0.002 0.000 1.081 82 L CA 1.292 56.133 54.840 0.002 0.000 0.752 82 L CB -0.560 41.499 42.059 0.001 0.000 0.896 82 L HN 0.351 nan 8.230 nan 0.000 0.433 83 S N -0.523 115.175 115.700 -0.005 0.000 2.371 83 S HA -0.118 4.352 4.470 0.000 0.000 0.224 83 S C 1.968 176.562 174.600 -0.010 0.000 1.029 83 S CA 1.039 59.234 58.200 -0.008 0.000 0.978 83 S CB -0.058 63.136 63.200 -0.010 0.000 0.833 83 S HN 0.162 nan 8.310 nan 0.000 0.466 84 V N 1.560 121.467 119.914 -0.010 0.000 2.261 84 V HA -0.145 3.975 4.120 0.000 0.000 0.246 84 V C 2.720 178.803 176.094 -0.018 0.000 1.047 84 V CA 2.400 64.690 62.300 -0.016 0.000 1.015 84 V CB -1.363 30.450 31.823 -0.015 0.000 0.642 84 V HN 0.560 nan 8.190 nan 0.000 0.446 85 T N 0.247 114.797 114.554 -0.007 0.000 2.788 85 T HA -0.172 4.179 4.350 0.000 0.000 0.268 85 T C 1.837 176.532 174.700 -0.008 0.000 1.044 85 T CA 1.639 63.737 62.100 -0.002 0.000 1.139 85 T CB -0.294 68.582 68.868 0.014 0.000 0.867 85 T HN 0.243 nan 8.240 nan 0.000 0.454 86 L N 1.098 122.317 121.223 -0.007 0.000 2.072 86 L HA 0.003 4.343 4.340 0.000 0.000 0.205 86 L C 2.482 179.345 176.870 -0.011 0.000 1.079 86 L CA 1.669 56.505 54.840 -0.006 0.000 0.752 86 L CB -0.650 41.406 42.059 -0.005 0.000 0.906 86 L HN 0.219 nan 8.230 nan 0.000 0.436 87 Q N -1.034 118.757 119.800 -0.015 0.000 2.170 87 Q HA -0.229 4.112 4.340 0.000 0.000 0.203 87 Q C 2.166 178.150 176.000 -0.026 0.000 0.976 87 Q CA 1.541 57.334 55.803 -0.017 0.000 0.858 87 Q CB -0.365 28.363 28.738 -0.017 0.000 0.907 87 Q HN 0.437 nan 8.270 nan 0.000 0.433 88 L N 0.195 121.394 121.223 -0.041 0.000 2.131 88 L HA -0.140 4.200 4.340 0.000 0.000 0.210 88 L C 1.993 178.831 176.870 -0.054 0.000 1.092 88 L CA 1.219 56.014 54.840 -0.075 0.000 0.759 88 L CB -0.195 41.794 42.059 -0.116 0.000 0.903 88 L HN -0.032 nan 8.230 nan 0.000 0.435 89 V N -0.792 119.107 119.914 -0.026 0.000 2.515 89 V HA -0.165 3.955 4.120 0.000 0.000 0.250 89 V C 1.623 177.716 176.094 -0.001 0.000 1.058 89 V CA 1.504 63.800 62.300 -0.006 0.000 1.064 89 V CB -1.348 30.475 31.823 0.001 0.000 0.675 89 V HN 0.724 nan 8.190 nan 0.000 0.461 90 T N -2.410 112.141 114.554 -0.005 0.000 2.810 90 T HA 0.156 4.507 4.350 0.000 0.000 0.277 90 T C 0.851 175.552 174.700 0.002 0.000 0.973 90 T CA -0.399 61.701 62.100 0.000 0.000 0.949 90 T CB 0.579 69.446 68.868 -0.001 0.000 1.075 90 T HN 0.121 nan 8.240 nan 0.000 0.537 91 N N -0.278 118.426 118.700 0.007 0.000 2.515 91 N HA -0.015 4.725 4.740 0.000 0.000 0.185 91 N C 1.684 177.199 175.510 0.009 0.000 1.109 91 N CA 0.399 53.456 53.050 0.011 0.000 0.903 91 N CB -0.394 38.100 38.487 0.012 0.000 0.969 91 N HN 0.748 nan 8.380 nan 0.000 0.450 92 Q N -0.090 119.712 119.800 0.003 0.000 2.124 92 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 92 Q C -0.341 175.661 176.000 0.002 0.000 0.977 92 Q CA 0.851 56.655 55.803 0.002 0.000 0.850 92 Q CB 0.444 29.181 28.738 -0.002 0.000 0.901 92 Q HN -0.015 nan 8.270 nan 0.000 0.429 93 V N -0.105 119.807 119.914 -0.003 0.000 2.709 93 V HA 0.653 4.773 4.120 0.000 0.000 0.308 93 V C -0.006 176.080 176.094 -0.013 0.000 1.062 93 V CA -0.436 61.861 62.300 -0.006 0.000 0.901 93 V CB 1.690 33.499 31.823 -0.023 0.000 1.003 93 V HN 0.309 nan 8.190 nan 0.000 0.425 94 G N 0.708 109.520 108.800 0.020 0.000 2.568 94 G HA2 0.429 4.389 3.960 0.000 0.000 0.313 94 G HA3 0.429 4.389 3.960 0.000 0.000 0.313 94 G C 0.459 175.399 174.900 0.065 0.000 1.227 94 G CA -0.331 44.798 45.100 0.049 0.000 0.979 94 G HN 0.732 nan 8.290 nan 0.000 0.486 95 H N -0.639 118.559 119.070 0.214 0.000 2.352 95 H HA -0.149 4.407 4.556 0.000 0.000 0.299 95 H C 2.070 177.608 175.328 0.351 0.000 1.097 95 H CA 1.915 58.145 56.048 0.302 0.000 1.311 95 H CB -0.012 30.003 29.762 0.421 0.000 1.377 95 H HN 0.619 nan 8.280 nan 0.000 0.504 96 H N 1.365 120.681 119.070 0.410 0.000 2.422 96 H HA -0.109 4.448 4.556 0.001 0.000 0.298 96 H C 1.160 176.571 175.328 0.138 0.000 1.098 96 H CA 1.199 57.358 56.048 0.183 0.000 1.315 96 H CB 0.198 30.016 29.762 0.094 0.000 1.382 96 H HN 0.411 nan 8.280 nan 0.000 0.523 97 D N 0.343 120.870 120.400 0.211 0.000 2.144 97 D HA -0.108 4.532 4.640 0.000 0.000 0.200 97 D C 2.481 178.772 176.300 -0.015 0.000 0.978 97 D CA 0.765 54.824 54.000 0.098 0.000 0.833 97 D CB -0.013 40.824 40.800 0.062 0.000 0.961 97 D HN 0.463 nan 8.370 nan 0.000 0.470 98 I N 0.401 120.930 120.570 -0.068 0.000 2.202 98 I HA -0.277 3.893 4.170 0.000 0.000 0.242 98 I C 2.507 178.529 176.117 -0.159 0.000 1.091 98 I CA 0.777 61.977 61.300 -0.167 0.000 1.368 98 I CB -0.336 37.450 38.000 -0.356 0.000 1.058 98 I HN -0.021 nan 8.210 nan 0.000 0.410 99 Y N 1.977 122.116 120.300 -0.268 0.000 2.081 99 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 99 Y C 2.479 178.251 175.900 -0.212 0.000 1.163 99 Y CA 2.242 60.236 58.100 -0.177 0.000 1.135 99 Y CB -0.540 37.734 38.460 -0.310 0.000 0.970 99 Y HN 0.187 nan 8.280 nan 0.000 0.498 100 E N -0.792 119.072 120.200 -0.560 0.000 2.153 100 E HA -0.168 4.182 4.350 0.000 0.000 0.194 100 E C 1.945 178.366 176.600 -0.298 0.000 0.988 100 E CA 1.637 57.711 56.400 -0.543 0.000 0.811 100 E CB -0.131 29.444 29.700 -0.208 0.000 0.746 100 E HN 0.585 nan 8.360 nan 0.000 0.466 101 T N 0.414 114.855 114.554 -0.188 0.000 2.777 101 T HA -0.109 4.241 4.350 0.000 0.000 0.266 101 T C 1.753 176.387 174.700 -0.109 0.000 1.040 101 T CA 1.190 63.222 62.100 -0.114 0.000 1.141 101 T CB -0.127 68.694 68.868 -0.079 0.000 0.868 101 T HN 0.200 nan 8.240 nan 0.000 0.444 102 R N 0.841 121.265 120.500 -0.128 0.000 2.073 102 R HA -0.062 4.278 4.340 0.000 0.000 0.234 102 R C 2.787 179.035 176.300 -0.087 0.000 1.134 102 R CA 1.087 57.141 56.100 -0.077 0.000 0.952 102 R CB -0.234 30.035 30.300 -0.051 0.000 0.850 102 R HN 0.384 nan 8.270 nan 0.000 0.433 103 Q N 0.655 120.327 119.800 -0.214 0.000 2.096 103 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 103 Q C 2.245 178.209 176.000 -0.060 0.000 0.982 103 Q CA 1.179 56.876 55.803 -0.177 0.000 0.850 103 Q CB -0.341 28.177 28.738 -0.367 0.000 0.901 103 Q HN 0.228 nan 8.270 nan 0.000 0.422 104 L N 0.515 121.698 121.223 -0.066 0.000 1.994 104 L HA -0.161 4.179 4.340 0.000 0.000 0.208 104 L C 2.213 179.127 176.870 0.074 0.000 1.071 104 L CA 1.580 56.423 54.840 0.005 0.000 0.745 104 L CB -0.711 41.334 42.059 -0.024 0.000 0.892 104 L HN 0.130 nan 8.230 nan 0.000 0.431 105 L N -0.843 120.406 121.223 0.044 0.000 2.005 105 L HA -0.178 4.162 4.340 0.000 0.000 0.207 105 L C 2.565 179.540 176.870 0.176 0.000 1.072 105 L CA 1.552 56.445 54.840 0.088 0.000 0.744 105 L CB -0.754 41.324 42.059 0.032 0.000 0.895 105 L HN 0.327 nan 8.230 nan 0.000 0.433 106 E N 0.168 120.445 120.200 0.129 0.000 2.110 106 E HA -0.165 4.186 4.350 0.000 0.000 0.193 106 E C 2.205 178.902 176.600 0.162 0.000 0.988 106 E CA 1.065 57.557 56.400 0.153 0.000 0.804 106 E CB -0.287 29.503 29.700 0.150 0.000 0.745 106 E HN 0.577 nan 8.360 nan 0.000 0.458 107 G N 0.733 109.618 108.800 0.143 0.000 2.418 107 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 107 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 107 G C 1.251 176.252 174.900 0.170 0.000 1.158 107 G CA 0.663 45.839 45.100 0.126 0.000 0.771 107 G HN 0.364 nan 8.290 nan 0.000 0.545 108 W N 1.697 123.046 121.300 0.081 0.000 2.355 108 W HA 0.067 4.727 4.660 0.000 0.000 0.309 108 W C 2.776 179.432 176.519 0.227 0.000 1.206 108 W CA 2.270 59.713 57.345 0.163 0.000 1.284 108 W CB -0.127 29.391 29.460 0.097 0.000 1.145 108 W HN 0.251 nan 8.180 nan 0.000 0.502 109 A N 0.700 123.781 122.820 0.435 0.000 1.902 109 A HA -0.109 4.212 4.320 0.000 0.000 0.217 109 A C 2.071 179.674 177.584 0.031 0.000 1.181 109 A CA 2.633 54.817 52.037 0.245 0.000 0.623 109 A CB -1.567 17.607 19.000 0.290 0.000 0.818 109 A HN 0.428 nan 8.150 nan 0.000 0.443 110 A N -0.776 122.069 122.820 0.042 0.000 1.877 110 A HA -0.031 4.290 4.320 0.000 0.000 0.216 110 A C 2.055 179.579 177.584 -0.100 0.000 1.186 110 A CA 1.714 53.748 52.037 -0.005 0.000 0.620 110 A CB -0.624 18.386 19.000 0.017 0.000 0.822 110 A HN 0.446 nan 8.150 nan 0.000 0.443 111 L N -0.556 120.559 121.223 -0.179 0.000 2.079 111 L HA -0.166 4.174 4.340 0.000 0.000 0.210 111 L C 1.669 178.198 176.870 -0.569 0.000 1.081 111 L CA 2.055 56.674 54.840 -0.368 0.000 0.752 111 L CB -0.883 40.904 42.059 -0.454 0.000 0.896 111 L HN 0.593 nan 8.230 nan 0.000 0.433 112 H N -2.765 116.048 119.070 -0.428 0.000 2.520 112 H HA 0.265 4.821 4.556 0.000 0.000 0.284 112 H C 0.894 176.078 175.328 -0.239 0.000 1.037 112 H CA 0.022 55.817 56.048 -0.422 0.000 1.168 112 H CB 0.115 29.403 29.762 -0.789 0.000 1.497 112 H HN 0.097 nan 8.280 nan 0.000 0.547 113 S N 0.737 116.392 115.700 -0.075 0.000 2.562 113 S HA 0.164 4.635 4.470 0.000 0.000 0.281 113 S C 0.420 175.048 174.600 0.046 0.000 1.333 113 S CA -0.420 57.796 58.200 0.027 0.000 1.052 113 S CB 0.471 63.725 63.200 0.090 0.000 0.884 113 S HN 0.337 nan 8.310 nan 0.000 0.506 114 S N 3.343 119.092 115.700 0.083 0.000 2.498 114 S HA 0.608 5.078 4.470 0.000 0.000 0.317 114 S C 0.921 175.624 174.600 0.172 0.000 1.090 114 S CA -0.297 57.951 58.200 0.081 0.000 1.089 114 S CB 1.040 64.260 63.200 0.034 0.000 0.997 114 S HN 0.964 nan 8.310 nan 0.000 0.470 115 A N 3.997 126.943 122.820 0.211 0.000 1.948 115 A HA -0.152 4.168 4.320 0.000 0.000 0.220 115 A C 1.762 179.533 177.584 0.311 0.000 1.177 115 A CA 2.008 54.267 52.037 0.371 0.000 0.636 115 A CB -0.736 18.394 19.000 0.217 0.000 0.815 115 A HN 0.986 nan 8.150 nan 0.000 0.449 116 E N -1.468 118.804 120.200 0.120 0.000 2.418 116 E HA -0.081 4.269 4.350 0.000 0.000 0.197 116 E C 1.458 178.010 176.600 -0.080 0.000 1.026 116 E CA 0.388 56.806 56.400 0.030 0.000 0.862 116 E CB -0.035 29.675 29.700 0.016 0.000 0.799 116 E HN 0.351 nan 8.360 nan 0.000 0.518 117 R N 0.951 121.381 120.500 -0.117 0.000 2.308 117 R HA 0.183 4.523 4.340 0.000 0.000 0.202 117 R C 0.801 176.809 176.300 -0.486 0.000 0.898 117 R CA 0.611 56.580 56.100 -0.218 0.000 1.046 117 R CB 0.488 30.717 30.300 -0.118 0.000 1.026 117 R HN 0.155 nan 8.270 nan 0.000 0.512 118 G N 1.017 109.247 108.800 -0.950 0.000 2.403 118 G HA2 0.003 3.963 3.960 0.000 0.000 0.259 118 G HA3 0.003 3.963 3.960 0.000 0.000 0.259 118 G C -0.475 173.433 174.900 -1.653 0.000 1.244 118 G CA -0.272 43.567 45.100 -2.102 0.000 0.849 118 G HN -0.080 nan 8.290 nan 0.000 0.532 119 D N 2.033 121.864 120.400 -0.948 0.000 2.994 119 D HA 0.049 4.689 4.640 0.000 0.000 0.240 119 D C 1.113 177.313 176.300 -0.165 0.000 1.195 119 D CA -0.609 53.137 54.000 -0.423 0.000 0.957 119 D CB -0.272 40.385 40.800 -0.238 0.000 1.105 119 D HN 0.621 nan 8.370 nan 0.000 0.477 120 W N 0.134 121.418 121.300 -0.026 0.000 2.325 120 W HA -0.169 4.492 4.660 0.000 0.000 0.299 120 W C 1.762 178.281 176.519 0.001 0.000 1.215 120 W CA 0.008 57.345 57.345 -0.014 0.000 1.244 120 W CB 0.088 29.542 29.460 -0.010 0.000 1.140 120 W HN 0.138 nan 8.180 nan 0.000 0.523 121 D N 0.182 120.699 120.400 0.196 0.000 2.144 121 D HA -0.135 4.505 4.640 0.000 0.000 0.200 121 D C 2.232 178.579 176.300 0.079 0.000 0.978 121 D CA 1.286 55.354 54.000 0.113 0.000 0.833 121 D CB -0.529 40.308 40.800 0.062 0.000 0.961 121 D HN 0.058 nan 8.370 nan 0.000 0.470 122 V N 1.696 121.645 119.914 0.059 0.000 2.358 122 V HA -0.222 3.898 4.120 0.000 0.000 0.246 122 V C 2.593 178.733 176.094 0.077 0.000 1.047 122 V CA 1.780 64.103 62.300 0.037 0.000 1.035 122 V CB -0.683 31.144 31.823 0.005 0.000 0.658 122 V HN 0.158 nan 8.190 nan 0.000 0.452 123 A N -0.399 122.505 122.820 0.140 0.000 1.877 123 A HA -0.282 4.038 4.320 0.000 0.000 0.216 123 A C 2.272 180.010 177.584 0.258 0.000 1.186 123 A CA 2.054 54.242 52.037 0.252 0.000 0.620 123 A CB -0.559 18.608 19.000 0.278 0.000 0.822 123 A HN 0.612 nan 8.150 nan 0.000 0.443 124 E N -0.254 120.053 120.200 0.178 0.000 2.110 124 E HA -0.111 4.239 4.350 0.000 0.000 0.193 124 E C 2.075 178.682 176.600 0.012 0.000 0.988 124 E CA 0.980 57.428 56.400 0.080 0.000 0.804 124 E CB -0.245 29.501 29.700 0.077 0.000 0.745 124 E HN 0.550 nan 8.360 nan 0.000 0.458 125 A N 0.861 123.688 122.820 0.012 0.000 1.933 125 A HA -0.145 4.175 4.320 0.000 0.000 0.218 125 A C 2.153 179.680 177.584 -0.095 0.000 1.175 125 A CA 1.004 53.019 52.037 -0.037 0.000 0.628 125 A CB -0.590 18.391 19.000 -0.033 0.000 0.814 125 A HN 0.298 nan 8.150 nan 0.000 0.444 126 L N -0.562 120.614 121.223 -0.079 0.000 2.012 126 L HA -0.197 4.144 4.340 0.000 0.000 0.210 126 L C 2.469 179.207 176.870 -0.221 0.000 1.073 126 L CA 1.205 55.947 54.840 -0.164 0.000 0.748 126 L CB -0.583 41.471 42.059 -0.009 0.000 0.891 126 L HN 0.377 nan 8.230 nan 0.000 0.431 127 L N -0.762 120.337 121.223 -0.207 0.000 2.265 127 L HA -0.173 4.167 4.340 0.000 0.000 0.215 127 L C 2.665 179.453 176.870 -0.137 0.000 1.117 127 L CA 0.687 55.375 54.840 -0.253 0.000 0.782 127 L CB -0.506 41.371 42.059 -0.302 0.000 0.914 127 L HN 0.320 nan 8.230 nan 0.000 0.441 128 E N 0.974 121.106 120.200 -0.114 0.000 2.047 128 E HA -0.171 4.179 4.350 0.000 0.000 0.191 128 E C 2.107 178.662 176.600 -0.075 0.000 0.987 128 E CA 1.204 57.559 56.400 -0.075 0.000 0.799 128 E CB 0.100 29.761 29.700 -0.065 0.000 0.752 128 E HN 0.437 nan 8.360 nan 0.000 0.449 129 K N -0.151 120.160 120.400 -0.149 0.000 2.148 129 K HA -0.030 4.290 4.320 0.000 0.000 0.204 129 K C 2.182 178.763 176.600 -0.032 0.000 1.050 129 K CA 1.043 57.233 56.287 -0.161 0.000 0.942 129 K CB -0.145 32.093 32.500 -0.438 0.000 0.724 129 K HN 0.132 nan 8.250 nan 0.000 0.446 130 M N 0.916 120.491 119.600 -0.041 0.000 2.557 130 M HA -0.102 4.378 4.480 0.000 0.000 0.259 130 M C 0.713 177.183 176.300 0.285 0.000 1.086 130 M CA 0.993 56.368 55.300 0.125 0.000 1.096 130 M CB 0.154 32.658 32.600 -0.160 0.000 1.424 130 M HN 0.013 nan 8.290 nan 0.000 0.488 131 D N 0.232 120.718 120.400 0.143 0.000 2.333 131 D HA -0.050 4.590 4.640 0.000 0.000 0.208 131 D C 0.160 176.534 176.300 0.123 0.000 0.984 131 D CA 0.574 54.651 54.000 0.128 0.000 0.873 131 D CB -0.231 40.601 40.800 0.054 0.000 0.935 131 D HN 0.268 nan 8.370 nan 0.000 0.521 132 D N 1.306 121.787 120.400 0.135 0.000 2.479 132 D HA -0.049 4.591 4.640 0.000 0.000 0.257 132 D C -1.632 174.752 176.300 0.139 0.000 1.230 132 D CA -1.133 52.940 54.000 0.122 0.000 0.912 132 D CB 1.268 42.146 40.800 0.130 0.000 1.130 132 D HN -0.040 nan 8.370 nan 0.000 0.515 133 P HA -0.138 nan 4.420 nan 0.000 0.221 133 P C 0.953 178.309 177.300 0.094 0.000 1.145 133 P CA 1.122 64.269 63.100 0.078 0.000 0.795 133 P CB 0.159 31.888 31.700 0.048 0.000 0.775 134 S N -2.089 113.672 115.700 0.101 0.000 2.503 134 S HA 0.058 4.529 4.470 0.000 0.000 0.215 134 S C 0.882 175.557 174.600 0.125 0.000 1.003 134 S CA -0.283 57.975 58.200 0.097 0.000 0.910 134 S CB -0.836 62.410 63.200 0.076 0.000 0.790 134 S HN -0.008 nan 8.310 nan 0.000 0.514 135 L N 3.718 125.044 121.223 0.171 0.000 2.640 135 L HA 0.219 4.559 4.340 0.000 0.000 0.280 135 L C -2.495 174.501 176.870 0.210 0.000 1.229 135 L CA -0.705 54.267 54.840 0.221 0.000 0.919 135 L CB 0.067 42.322 42.059 0.326 0.000 1.168 135 L HN 0.123 nan 8.230 nan 0.000 0.496 136 P HA -0.009 nan 4.420 nan 0.000 0.269 136 P C 0.964 178.279 177.300 0.025 0.000 1.209 136 P CA -0.180 62.949 63.100 0.049 0.000 0.776 136 P CB 0.682 32.386 31.700 0.006 0.000 0.876 137 L N 2.327 123.430 121.223 -0.200 0.000 2.051 137 L HA -0.313 4.027 4.340 0.000 0.000 0.214 137 L C 1.617 178.326 176.870 -0.269 0.000 1.076 137 L CA 2.030 56.532 54.840 -0.565 0.000 0.758 137 L CB -0.265 41.159 42.059 -1.058 0.000 0.890 137 L HN 0.311 nan 8.230 nan 0.000 0.433 138 E N 0.305 120.391 120.200 -0.191 0.000 2.077 138 E HA -0.208 4.142 4.350 0.000 0.000 0.193 138 E C 1.927 178.466 176.600 -0.103 0.000 0.989 138 E CA 1.615 57.940 56.400 -0.126 0.000 0.800 138 E CB -0.305 29.327 29.700 -0.113 0.000 0.746 138 E HN 0.596 nan 8.360 nan 0.000 0.452 139 D N -0.149 120.184 120.400 -0.111 0.000 2.144 139 D HA -0.147 4.494 4.640 0.000 0.000 0.200 139 D C 1.810 177.917 176.300 -0.323 0.000 0.978 139 D CA 0.678 54.496 54.000 -0.304 0.000 0.833 139 D CB -0.288 40.400 40.800 -0.187 0.000 0.961 139 D HN 0.141 nan 8.370 nan 0.000 0.470 140 F N 1.746 121.679 119.950 -0.028 0.000 2.095 140 F HA -0.151 4.376 4.527 0.000 0.000 0.298 140 F C 2.186 178.104 175.800 0.198 0.000 1.104 140 F CA 1.195 59.332 58.000 0.229 0.000 1.232 140 F CB -0.294 38.961 39.000 0.425 0.000 0.987 140 F HN -0.154 nan 8.300 nan 0.000 0.475 141 L N -0.002 121.441 121.223 0.366 0.000 2.291 141 L HA -0.118 4.222 4.340 0.000 0.000 0.214 141 L C 2.632 179.540 176.870 0.064 0.000 1.120 141 L CA 0.977 55.962 54.840 0.241 0.000 0.799 141 L CB -0.615 41.561 42.059 0.195 0.000 0.925 141 L HN 0.153 nan 8.230 nan 0.000 0.446 142 R N 0.012 120.462 120.500 -0.082 0.000 2.090 142 R HA -0.134 4.206 4.340 0.000 0.000 0.228 142 R C 2.199 178.475 176.300 -0.040 0.000 1.110 142 R CA 1.368 57.392 56.100 -0.126 0.000 0.973 142 R CB -0.102 30.017 30.300 -0.302 0.000 0.869 142 R HN 0.159 nan 8.270 nan 0.000 0.440 143 F N 1.469 121.424 119.950 0.008 0.000 2.259 143 F HA -0.091 4.436 4.527 0.000 0.000 0.298 143 F C 2.233 178.021 175.800 -0.020 0.000 1.088 143 F CA 0.757 58.740 58.000 -0.027 0.000 1.358 143 F CB -0.794 38.147 39.000 -0.098 0.000 1.040 143 F HN 0.109 nan 8.300 nan 0.000 0.505 144 D N 0.506 120.976 120.400 0.117 0.000 2.092 144 D HA -0.180 4.460 4.640 0.000 0.000 0.193 144 D C 2.310 178.830 176.300 0.367 0.000 0.994 144 D CA 1.542 55.649 54.000 0.178 0.000 0.828 144 D CB -0.150 40.782 40.800 0.220 0.000 0.963 144 D HN 0.195 nan 8.370 nan 0.000 0.450 145 A N 0.674 123.647 122.820 0.255 0.000 1.933 145 A HA -0.182 4.138 4.320 0.000 0.000 0.218 145 A C 2.168 179.883 177.584 0.218 0.000 1.175 145 A CA 1.729 53.903 52.037 0.228 0.000 0.628 145 A CB -0.570 18.516 19.000 0.143 0.000 0.814 145 A HN 0.384 nan 8.150 nan 0.000 0.444 146 E N -1.270 119.051 120.200 0.203 0.000 2.072 146 E HA -0.181 4.169 4.350 0.000 0.000 0.191 146 E C 1.750 178.434 176.600 0.141 0.000 0.985 146 E CA 1.192 57.691 56.400 0.166 0.000 0.801 146 E CB -0.246 29.575 29.700 0.202 0.000 0.750 146 E HN 0.606 nan 8.360 nan 0.000 0.452 147 F N 1.576 121.532 119.950 0.009 0.000 2.126 147 F HA -0.264 4.263 4.527 0.000 0.000 0.299 147 F C 2.153 177.864 175.800 -0.148 0.000 1.096 147 F CA 1.885 59.811 58.000 -0.124 0.000 1.255 147 F CB -0.347 38.467 39.000 -0.310 0.000 0.997 147 F HN 0.148 nan 8.300 nan 0.000 0.479 148 H N -0.913 118.060 119.070 -0.162 0.000 2.457 148 H HA -0.058 4.498 4.556 0.000 0.000 0.294 148 H C 2.473 177.720 175.328 -0.136 0.000 1.064 148 H CA 1.605 57.536 56.048 -0.194 0.000 1.330 148 H CB -0.285 29.496 29.762 0.031 0.000 1.395 148 H HN 0.262 nan 8.280 nan 0.000 0.541 149 V N 0.444 120.376 119.914 0.029 0.000 2.323 149 V HA -0.175 3.946 4.120 0.000 0.000 0.244 149 V C 2.715 178.782 176.094 -0.044 0.000 1.041 149 V CA 0.963 63.273 62.300 0.017 0.000 1.025 149 V CB -0.456 31.390 31.823 0.039 0.000 0.656 149 V HN 0.159 nan 8.190 nan 0.000 0.451 150 V N 1.447 121.306 119.914 -0.093 0.000 2.287 150 V HA -0.272 3.848 4.120 0.000 0.000 0.248 150 V C 2.292 178.308 176.094 -0.129 0.000 1.053 150 V CA 2.524 64.761 62.300 -0.105 0.000 1.027 150 V CB -0.745 31.025 31.823 -0.088 0.000 0.646 150 V HN 0.690 nan 8.190 nan 0.000 0.447 151 I N 0.374 120.797 120.570 -0.245 0.000 2.756 151 I HA -0.102 4.068 4.170 0.000 0.000 0.262 151 I C 2.322 178.448 176.117 0.016 0.000 1.225 151 I CA 1.607 62.855 61.300 -0.086 0.000 1.472 151 I CB -0.669 37.132 38.000 -0.332 0.000 1.094 151 I HN 0.375 nan 8.210 nan 0.000 0.454 152 S N 1.072 116.762 115.700 -0.016 0.000 2.515 152 S HA 0.003 4.474 4.470 0.000 0.000 0.231 152 S C 1.711 176.344 174.600 0.055 0.000 0.987 152 S CA 0.251 58.485 58.200 0.056 0.000 0.936 152 S CB -0.473 62.772 63.200 0.076 0.000 0.766 152 S HN 0.558 nan 8.310 nan 0.000 0.528 153 K N 0.937 121.332 120.400 -0.010 0.000 2.439 153 K HA 0.075 4.395 4.320 0.000 0.000 0.197 153 K C 2.098 178.653 176.600 -0.075 0.000 1.041 153 K CA 0.653 56.912 56.287 -0.047 0.000 0.970 153 K CB -0.508 31.929 32.500 -0.106 0.000 0.773 153 K HN 0.546 nan 8.250 nan 0.000 0.479 154 G N 1.237 110.005 108.800 -0.054 0.000 2.470 154 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 154 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 154 G C 1.404 176.315 174.900 0.019 0.000 1.121 154 G CA 0.756 45.834 45.100 -0.037 0.000 0.766 154 G HN 0.333 nan 8.290 nan 0.000 0.553 155 A N -0.253 122.597 122.820 0.050 0.000 2.208 155 A HA 0.345 4.665 4.320 0.000 0.000 0.209 155 A C 1.134 178.767 177.584 0.083 0.000 1.161 155 A CA 1.007 53.075 52.037 0.052 0.000 0.782 155 A CB -0.279 18.772 19.000 0.084 0.000 0.816 155 A HN 0.464 nan 8.150 nan 0.000 0.477 156 E N -0.198 120.032 120.200 0.050 0.000 2.269 156 E HA -0.230 4.120 4.350 0.000 0.000 0.223 156 E C -0.444 176.201 176.600 0.076 0.000 1.244 156 E CA 0.505 56.925 56.400 0.034 0.000 0.713 156 E CB -1.359 28.345 29.700 0.007 0.000 1.178 156 E HN 0.598 nan 8.360 nan 0.000 0.370 157 N N 0.662 119.436 118.700 0.125 0.000 2.626 157 N HA 0.177 4.917 4.740 0.000 0.000 0.249 157 N C -1.782 173.754 175.510 0.043 0.000 1.021 157 N CA -1.911 51.206 53.050 0.112 0.000 0.886 157 N CB 1.300 39.909 38.487 0.203 0.000 1.149 157 N HN -0.026 nan 8.380 nan 0.000 0.517 158 P HA -0.160 nan 4.420 nan 0.000 0.219 158 P C 1.511 178.798 177.300 -0.022 0.000 1.146 158 P CA 0.471 63.566 63.100 -0.007 0.000 0.808 158 P CB 0.632 32.324 31.700 -0.013 0.000 0.779 159 L N -0.472 120.726 121.223 -0.041 0.000 2.072 159 L HA -0.069 4.271 4.340 0.000 0.000 0.205 159 L C 2.334 179.158 176.870 -0.077 0.000 1.079 159 L CA 1.668 56.470 54.840 -0.063 0.000 0.752 159 L CB -1.278 40.728 42.059 -0.088 0.000 0.906 159 L HN -0.200 nan 8.230 nan 0.000 0.436 160 I N -0.696 119.817 120.570 -0.095 0.000 2.226 160 I HA -0.228 3.942 4.170 0.000 0.000 0.245 160 I C 2.440 178.545 176.117 -0.019 0.000 1.100 160 I CA 1.276 62.519 61.300 -0.094 0.000 1.374 160 I CB -1.288 36.655 38.000 -0.096 0.000 1.057 160 I HN 0.266 nan 8.210 nan 0.000 0.413 161 S N 0.361 116.063 115.700 0.003 0.000 2.382 161 S HA -0.139 4.331 4.470 0.000 0.000 0.228 161 S C 2.012 176.610 174.600 -0.002 0.000 1.027 161 S CA 1.722 59.928 58.200 0.010 0.000 0.991 161 S CB -0.272 62.932 63.200 0.007 0.000 0.823 161 S HN 0.487 nan 8.310 nan 0.000 0.469 162 T N 2.763 117.309 114.554 -0.014 0.000 2.777 162 T HA 0.073 4.423 4.350 0.000 0.000 0.266 162 T C 1.751 176.443 174.700 -0.014 0.000 1.040 162 T CA 0.812 62.904 62.100 -0.014 0.000 1.141 162 T CB -0.370 68.486 68.868 -0.021 0.000 0.868 162 T HN 0.233 nan 8.240 nan 0.000 0.444 163 L N 0.358 121.566 121.223 -0.025 0.000 2.046 163 L HA -0.107 4.233 4.340 0.000 0.000 0.208 163 L C 2.774 179.639 176.870 -0.008 0.000 1.077 163 L CA 0.988 55.813 54.840 -0.026 0.000 0.747 163 L CB -0.479 41.550 42.059 -0.049 0.000 0.896 163 L HN 0.266 nan 8.230 nan 0.000 0.432 164 M N -0.713 118.889 119.600 0.003 0.000 2.086 164 M HA -0.225 4.255 4.480 0.000 0.000 0.261 164 M C 2.257 178.573 176.300 0.028 0.000 1.067 164 M CA 1.622 56.936 55.300 0.023 0.000 1.116 164 M CB -1.007 31.615 32.600 0.037 0.000 1.348 164 M HN 0.173 nan 8.290 nan 0.000 0.407 165 E N 0.618 120.830 120.200 0.020 0.000 2.077 165 E HA -0.092 4.259 4.350 0.000 0.000 0.193 165 E C 1.874 178.487 176.600 0.021 0.000 0.989 165 E CA 1.919 58.333 56.400 0.023 0.000 0.800 165 E CB -0.246 29.463 29.700 0.015 0.000 0.746 165 E HN 0.385 nan 8.360 nan 0.000 0.452 166 A N 0.087 122.914 122.820 0.012 0.000 1.969 166 A HA -0.047 4.273 4.320 0.000 0.000 0.218 166 A C 2.182 179.774 177.584 0.013 0.000 1.169 166 A CA 1.168 53.211 52.037 0.009 0.000 0.635 166 A CB -0.461 18.539 19.000 -0.000 0.000 0.810 166 A HN 0.344 nan 8.150 nan 0.000 0.445 167 L N -1.466 119.766 121.223 0.016 0.000 2.509 167 L HA 0.051 4.391 4.340 0.000 0.000 0.222 167 L C 2.427 179.320 176.870 0.039 0.000 1.123 167 L CA 0.352 55.204 54.840 0.021 0.000 0.856 167 L CB -0.303 41.764 42.059 0.014 0.000 0.985 167 L HN 0.427 nan 8.230 nan 0.000 0.456 168 R N 0.502 121.028 120.500 0.045 0.000 2.112 168 R HA -0.233 4.108 4.340 0.000 0.000 0.242 168 R C 2.219 178.556 176.300 0.061 0.000 1.137 168 R CA 1.703 57.840 56.100 0.060 0.000 0.944 168 R CB -0.142 30.193 30.300 0.059 0.000 0.857 168 R HN 0.246 nan 8.270 nan 0.000 0.435 169 L N 0.606 121.857 121.223 0.047 0.000 2.046 169 L HA -0.144 4.196 4.340 0.000 0.000 0.208 169 L C 2.557 179.461 176.870 0.057 0.000 1.077 169 L CA 2.256 57.123 54.840 0.044 0.000 0.747 169 L CB -1.102 40.975 42.059 0.030 0.000 0.896 169 L HN 0.438 nan 8.230 nan 0.000 0.432 170 S N -1.479 114.254 115.700 0.056 0.000 2.428 170 S HA -0.087 4.383 4.470 0.000 0.000 0.230 170 S C 1.981 176.652 174.600 0.118 0.000 1.014 170 S CA 0.772 59.013 58.200 0.068 0.000 0.957 170 S CB -0.539 62.684 63.200 0.038 0.000 0.784 170 S HN 0.162 nan 8.310 nan 0.000 0.499 171 V N 2.276 122.261 119.914 0.117 0.000 2.358 171 V HA -0.052 4.069 4.120 0.000 0.000 0.246 171 V C 3.133 179.355 176.094 0.214 0.000 1.047 171 V CA 1.634 64.042 62.300 0.180 0.000 1.035 171 V CB -1.343 30.560 31.823 0.132 0.000 0.658 171 V HN 0.657 nan 8.190 nan 0.000 0.452 172 A N 0.112 123.015 122.820 0.138 0.000 1.902 172 A HA -0.297 4.023 4.320 0.000 0.000 0.217 172 A C 2.019 179.666 177.584 0.106 0.000 1.181 172 A CA 2.152 54.252 52.037 0.106 0.000 0.623 172 A CB -0.756 18.280 19.000 0.060 0.000 0.818 172 A HN 0.632 nan 8.150 nan 0.000 0.443 173 D N -1.265 119.203 120.400 0.114 0.000 2.133 173 D HA -0.269 4.371 4.640 0.000 0.000 0.195 173 D C 1.765 178.172 176.300 0.178 0.000 0.997 173 D CA 1.922 55.990 54.000 0.112 0.000 0.840 173 D CB -0.228 40.634 40.800 0.102 0.000 0.947 173 D HN 0.698 nan 8.370 nan 0.000 0.452 174 H N -0.832 118.327 119.070 0.147 0.000 2.299 174 H HA -0.079 4.477 4.556 0.000 0.000 0.302 174 H C 2.060 177.532 175.328 0.239 0.000 1.078 174 H CA 3.089 59.284 56.048 0.246 0.000 1.323 174 H CB -0.800 29.112 29.762 0.251 0.000 1.381 174 H HN 0.213 nan 8.280 nan 0.000 0.498 175 T N -1.902 112.614 114.554 -0.063 0.000 2.867 175 T HA -0.084 4.267 4.350 0.000 0.000 0.268 175 T C 2.202 176.938 174.700 0.061 0.000 1.057 175 T CA 1.153 63.236 62.100 -0.028 0.000 1.136 175 T CB -0.954 67.932 68.868 0.031 0.000 0.874 175 T HN 0.165 nan 8.240 nan 0.000 0.466 176 V N 2.085 122.015 119.914 0.027 0.000 2.358 176 V HA -0.048 4.072 4.120 0.000 0.000 0.246 176 V C 3.245 179.312 176.094 -0.044 0.000 1.047 176 V CA 1.658 63.942 62.300 -0.027 0.000 1.035 176 V CB -1.346 30.458 31.823 -0.032 0.000 0.658 176 V HN 0.688 nan 8.190 nan 0.000 0.452 177 A N -0.277 122.536 122.820 -0.012 0.000 1.930 177 A HA -0.171 4.150 4.320 0.000 0.000 0.217 177 A C 2.301 179.811 177.584 -0.123 0.000 1.175 177 A CA 1.260 53.282 52.037 -0.026 0.000 0.627 177 A CB -0.399 18.654 19.000 0.087 0.000 0.815 177 A HN 0.401 nan 8.150 nan 0.000 0.443 178 R N -0.288 120.099 120.500 -0.188 0.000 2.115 178 R HA -0.005 4.335 4.340 0.000 0.000 0.230 178 R C 2.216 178.391 176.300 -0.207 0.000 1.111 178 R CA 1.250 57.168 56.100 -0.304 0.000 0.976 178 R CB -1.018 29.039 30.300 -0.405 0.000 0.870 178 R HN 0.523 nan 8.270 nan 0.000 0.445 179 A N 1.320 124.104 122.820 -0.061 0.000 2.066 179 A HA -0.079 4.242 4.320 0.000 0.000 0.218 179 A C 1.923 179.461 177.584 -0.076 0.000 1.157 179 A CA 0.566 52.601 52.037 -0.003 0.000 0.670 179 A CB -0.164 18.830 19.000 -0.010 0.000 0.804 179 A HN 0.047 nan 8.150 nan 0.000 0.453 180 R N 0.190 120.626 120.500 -0.107 0.000 2.119 180 R HA -0.172 4.168 4.340 0.000 0.000 0.246 180 R C 1.953 178.206 176.300 -0.077 0.000 1.146 180 R CA 1.594 57.636 56.100 -0.097 0.000 0.962 180 R CB -1.290 28.958 30.300 -0.086 0.000 0.863 180 R HN 0.518 nan 8.270 nan 0.000 0.442 181 A N 0.662 123.429 122.820 -0.088 0.000 2.251 181 A HA 0.176 4.496 4.320 0.000 0.000 0.209 181 A C 0.866 178.415 177.584 -0.058 0.000 1.187 181 A CA -0.242 51.749 52.037 -0.076 0.000 0.823 181 A CB -0.087 18.853 19.000 -0.099 0.000 0.846 181 A HN 0.107 nan 8.150 nan 0.000 0.486 182 L N 1.396 122.600 121.223 -0.033 0.000 2.534 182 L HA 0.079 4.420 4.340 0.000 0.000 0.271 182 L C -0.610 176.279 176.870 0.031 0.000 1.178 182 L CA -1.170 53.678 54.840 0.013 0.000 0.907 182 L CB 0.668 42.804 42.059 0.129 0.000 1.164 182 L HN 0.265 nan 8.230 nan 0.000 0.482 183 P HA -0.111 nan 4.420 nan 0.000 0.217 183 P C 0.132 177.450 177.300 0.030 0.000 1.151 183 P CA 1.031 64.136 63.100 0.009 0.000 0.828 183 P CB 0.339 32.033 31.700 -0.010 0.000 0.788 184 D N -1.118 119.304 120.400 0.037 0.000 2.363 184 D HA 0.028 4.668 4.640 0.000 0.000 0.258 184 D C 0.610 176.939 176.300 0.048 0.000 1.259 184 D CA -0.783 53.238 54.000 0.035 0.000 0.921 184 D CB -0.333 40.460 40.800 -0.011 0.000 1.201 184 D HN 0.040 nan 8.370 nan 0.000 0.524 185 W N 3.412 124.673 121.300 -0.065 0.000 2.350 185 W HA -0.192 4.469 4.660 0.000 0.000 0.289 185 W C 1.113 177.561 176.519 -0.119 0.000 1.215 185 W CA 0.733 58.025 57.345 -0.089 0.000 1.236 185 W CB 0.309 29.715 29.460 -0.091 0.000 1.130 185 W HN 0.303 nan 8.180 nan 0.000 0.541 186 R N 0.853 121.259 120.500 -0.156 0.000 2.080 186 R HA -0.157 4.183 4.340 0.000 0.000 0.236 186 R C 2.609 178.723 176.300 -0.310 0.000 1.137 186 R CA 2.770 58.729 56.100 -0.234 0.000 0.943 186 R CB -1.281 28.972 30.300 -0.078 0.000 0.846 186 R HN 0.160 nan 8.270 nan 0.000 0.431 187 A N -1.037 121.655 122.820 -0.214 0.000 1.930 187 A HA -0.115 4.205 4.320 0.000 0.000 0.217 187 A C 2.158 179.590 177.584 -0.254 0.000 1.175 187 A CA 1.957 53.882 52.037 -0.187 0.000 0.627 187 A CB -0.794 18.139 19.000 -0.111 0.000 0.815 187 A HN 0.388 nan 8.150 nan 0.000 0.443 188 T N 0.643 114.998 114.554 -0.332 0.000 2.701 188 T HA -0.148 4.202 4.350 0.000 0.000 0.263 188 T C 2.369 176.737 174.700 -0.555 0.000 1.040 188 T CA 2.077 63.964 62.100 -0.356 0.000 1.147 188 T CB -0.461 68.237 68.868 -0.284 0.000 0.865 188 T HN 0.792 nan 8.240 nan 0.000 0.426 189 S N 1.943 117.011 115.700 -1.054 0.000 2.419 189 S HA -0.011 4.459 4.470 0.000 0.000 0.233 189 S C 2.348 176.658 174.600 -0.484 0.000 1.016 189 S CA 0.958 58.479 58.200 -1.132 0.000 0.974 189 S CB -0.554 61.574 63.200 -1.788 0.000 0.786 189 S HN 0.498 nan 8.310 nan 0.000 0.492 190 A N 2.178 124.776 122.820 -0.370 0.000 1.898 190 A HA 0.042 4.362 4.320 0.000 0.000 0.216 190 A C 2.342 179.847 177.584 -0.132 0.000 1.181 190 A CA 1.267 53.191 52.037 -0.189 0.000 0.620 190 A CB -0.663 18.243 19.000 -0.157 0.000 0.819 190 A HN 0.535 nan 8.150 nan 0.000 0.442 191 R N -0.305 120.110 120.500 -0.141 0.000 2.075 191 R HA -0.015 4.325 4.340 0.000 0.000 0.232 191 R C 1.980 178.241 176.300 -0.066 0.000 1.126 191 R CA 1.264 57.316 56.100 -0.080 0.000 0.963 191 R CB -0.381 29.883 30.300 -0.061 0.000 0.858 191 R HN 0.535 nan 8.270 nan 0.000 0.435 192 L N 0.681 121.846 121.223 -0.097 0.000 2.042 192 L HA -0.230 4.111 4.340 0.000 0.000 0.210 192 L C 2.689 179.358 176.870 -0.335 0.000 1.076 192 L CA 1.202 55.972 54.840 -0.117 0.000 0.749 192 L CB -0.514 41.511 42.059 -0.056 0.000 0.893 192 L HN 0.251 nan 8.230 nan 0.000 0.432 193 Q N 0.231 119.956 119.800 -0.126 0.000 2.079 193 Q HA -0.187 4.154 4.340 0.000 0.000 0.200 193 Q C 2.223 178.179 176.000 -0.074 0.000 0.974 193 Q CA 1.413 57.184 55.803 -0.053 0.000 0.840 193 Q CB -0.138 28.626 28.738 0.044 0.000 0.898 193 Q HN 0.462 nan 8.270 nan 0.000 0.430 194 K N 0.670 121.030 120.400 -0.066 0.000 2.057 194 K HA -0.160 4.161 4.320 0.000 0.000 0.207 194 K C 1.993 178.566 176.600 -0.045 0.000 1.049 194 K CA 1.341 57.600 56.287 -0.047 0.000 0.931 194 K CB 0.069 32.547 32.500 -0.036 0.000 0.714 194 K HN 0.274 nan 8.250 nan 0.000 0.440 195 E N -0.599 119.567 120.200 -0.056 0.000 2.072 195 E HA -0.185 4.166 4.350 0.000 0.000 0.191 195 E C 1.934 178.487 176.600 -0.080 0.000 0.985 195 E CA 1.144 57.519 56.400 -0.041 0.000 0.801 195 E CB -0.192 29.546 29.700 0.063 0.000 0.750 195 E HN 0.505 nan 8.360 nan 0.000 0.452 196 H N 0.579 119.521 119.070 -0.212 0.000 2.319 196 H HA -0.067 4.489 4.556 0.000 0.000 0.299 196 H C 2.341 177.568 175.328 -0.167 0.000 1.092 196 H CA 1.112 56.987 56.048 -0.288 0.000 1.302 196 H CB 0.094 29.521 29.762 -0.558 0.000 1.373 196 H HN 0.038 nan 8.280 nan 0.000 0.497 197 R N 0.429 120.910 120.500 -0.031 0.000 2.092 197 R HA -0.024 4.316 4.340 0.000 0.000 0.231 197 R C 2.541 178.819 176.300 -0.037 0.000 1.119 197 R CA 0.835 56.910 56.100 -0.042 0.000 0.970 197 R CB -0.150 30.121 30.300 -0.050 0.000 0.864 197 R HN 0.252 nan 8.270 nan 0.000 0.440 198 A N 1.371 124.173 122.820 -0.030 0.000 1.968 198 A HA -0.065 4.255 4.320 0.000 0.000 0.217 198 A C 2.139 179.700 177.584 -0.038 0.000 1.169 198 A CA 0.906 52.923 52.037 -0.033 0.000 0.638 198 A CB -0.329 18.660 19.000 -0.019 0.000 0.812 198 A HN 0.146 nan 8.150 nan 0.000 0.446 199 I N -0.958 119.602 120.570 -0.016 0.000 2.202 199 I HA -0.207 3.964 4.170 0.000 0.000 0.242 199 I C 2.375 178.443 176.117 -0.082 0.000 1.091 199 I CA 1.050 62.339 61.300 -0.019 0.000 1.368 199 I CB -0.192 37.828 38.000 0.034 0.000 1.058 199 I HN 0.365 nan 8.210 nan 0.000 0.410 200 L N 1.026 122.221 121.223 -0.046 0.000 2.083 200 L HA -0.140 4.200 4.340 0.000 0.000 0.209 200 L C 2.490 179.177 176.870 -0.305 0.000 1.083 200 L CA 1.997 56.738 54.840 -0.165 0.000 0.752 200 L CB -0.714 41.345 42.059 -0.000 0.000 0.899 200 L HN 0.189 nan 8.230 nan 0.000 0.433 201 A N -0.609 122.098 122.820 -0.188 0.000 1.873 201 A HA -0.072 4.248 4.320 0.000 0.000 0.215 201 A C 2.461 179.921 177.584 -0.208 0.000 1.186 201 A CA 1.676 53.601 52.037 -0.186 0.000 0.616 201 A CB -1.135 17.800 19.000 -0.109 0.000 0.823 201 A HN 0.531 nan 8.150 nan 0.000 0.442 202 A N -0.188 122.530 122.820 -0.169 0.000 1.877 202 A HA -0.071 4.249 4.320 0.000 0.000 0.216 202 A C 2.179 179.640 177.584 -0.205 0.000 1.186 202 A CA 1.550 53.499 52.037 -0.146 0.000 0.620 202 A CB -0.662 18.280 19.000 -0.097 0.000 0.822 202 A HN 0.473 nan 8.150 nan 0.000 0.443 203 L N -1.421 119.614 121.223 -0.313 0.000 2.083 203 L HA -0.180 4.161 4.340 0.000 0.000 0.209 203 L C 2.862 179.396 176.870 -0.560 0.000 1.083 203 L CA 1.536 56.122 54.840 -0.424 0.000 0.752 203 L CB -0.428 41.242 42.059 -0.649 0.000 0.899 203 L HN 0.366 nan 8.230 nan 0.000 0.433 204 R N -0.283 119.765 120.500 -0.754 0.000 2.092 204 R HA -0.098 4.242 4.340 0.000 0.000 0.231 204 R C 2.172 178.346 176.300 -0.210 0.000 1.119 204 R CA 1.256 56.979 56.100 -0.629 0.000 0.970 204 R CB -0.216 29.760 30.300 -0.541 0.000 0.864 204 R HN 0.336 nan 8.270 nan 0.000 0.440 205 A N -0.530 122.185 122.820 -0.175 0.000 2.208 205 A HA 0.171 4.491 4.320 0.000 0.000 0.209 205 A C 1.284 178.836 177.584 -0.053 0.000 1.161 205 A CA 0.824 52.809 52.037 -0.087 0.000 0.782 205 A CB -0.038 18.912 19.000 -0.083 0.000 0.816 205 A HN 0.468 nan 8.150 nan 0.000 0.477 206 G N -0.481 108.285 108.800 -0.057 0.000 2.147 206 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 206 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 206 G C -0.180 174.697 174.900 -0.038 0.000 1.005 206 G CA 0.231 45.320 45.100 -0.018 0.000 0.713 206 G HN 0.432 nan 8.290 nan 0.000 0.515 207 E N 1.071 121.234 120.200 -0.061 0.000 2.028 207 E HA 0.359 4.709 4.350 0.000 0.000 0.275 207 E C 1.458 178.021 176.600 -0.062 0.000 1.171 207 E CA 0.327 56.693 56.400 -0.057 0.000 1.186 207 E CB 0.360 30.026 29.700 -0.057 0.000 1.256 207 E HN 0.328 nan 8.360 nan 0.000 0.474 208 S N 0.659 116.322 115.700 -0.062 0.000 2.359 208 S HA -0.165 4.305 4.470 0.000 0.000 0.223 208 S C 1.874 176.428 174.600 -0.077 0.000 1.039 208 S CA 1.667 59.821 58.200 -0.076 0.000 1.042 208 S CB 0.001 63.139 63.200 -0.104 0.000 0.915 208 S HN 0.430 nan 8.310 nan 0.000 0.439 209 T N 1.899 116.408 114.554 -0.075 0.000 2.788 209 T HA -0.039 4.311 4.350 0.000 0.000 0.268 209 T C 1.916 176.593 174.700 -0.038 0.000 1.044 209 T CA 1.096 63.159 62.100 -0.062 0.000 1.139 209 T CB -0.355 68.480 68.868 -0.055 0.000 0.867 209 T HN 0.173 nan 8.240 nan 0.000 0.454 210 V N 1.594 121.487 119.914 -0.036 0.000 2.307 210 V HA -0.138 3.983 4.120 0.000 0.000 0.245 210 V C 2.879 178.963 176.094 -0.018 0.000 1.045 210 V CA 1.638 63.923 62.300 -0.024 0.000 1.024 210 V CB -1.188 30.617 31.823 -0.030 0.000 0.651 210 V HN 0.513 nan 8.190 nan 0.000 0.449 211 A N 0.133 122.932 122.820 -0.034 0.000 1.883 211 A HA -0.199 4.121 4.320 0.000 0.000 0.217 211 A C 2.427 180.014 177.584 0.004 0.000 1.186 211 A CA 2.360 54.379 52.037 -0.029 0.000 0.624 211 A CB -0.882 18.084 19.000 -0.057 0.000 0.822 211 A HN 0.591 nan 8.150 nan 0.000 0.444 212 A N -1.243 121.574 122.820 -0.004 0.000 1.933 212 A HA -0.086 4.235 4.320 0.000 0.000 0.218 212 A C 2.304 179.913 177.584 0.041 0.000 1.175 212 A CA 2.316 54.362 52.037 0.016 0.000 0.628 212 A CB -1.215 17.775 19.000 -0.016 0.000 0.814 212 A HN 0.447 nan 8.150 nan 0.000 0.444 213 T N 0.432 115.004 114.554 0.030 0.000 2.777 213 T HA -0.043 4.307 4.350 0.000 0.000 0.266 213 T C 1.807 176.551 174.700 0.074 0.000 1.040 213 T CA 1.360 63.487 62.100 0.046 0.000 1.141 213 T CB -0.340 68.546 68.868 0.029 0.000 0.868 213 T HN 0.369 nan 8.240 nan 0.000 0.444 214 L N 0.255 121.518 121.223 0.068 0.000 2.046 214 L HA -0.021 4.319 4.340 0.000 0.000 0.208 214 L C 2.469 179.437 176.870 0.163 0.000 1.077 214 L CA 1.180 56.077 54.840 0.095 0.000 0.747 214 L CB -0.580 41.514 42.059 0.058 0.000 0.896 214 L HN 0.271 nan 8.230 nan 0.000 0.432 215 I N -0.001 120.664 120.570 0.157 0.000 2.179 215 I HA -0.329 3.842 4.170 0.000 0.000 0.242 215 I C 2.751 179.024 176.117 0.260 0.000 1.088 215 I CA 1.381 62.826 61.300 0.242 0.000 1.357 215 I CB -0.294 37.822 38.000 0.194 0.000 1.051 215 I HN 0.263 nan 8.210 nan 0.000 0.409 216 K N 1.255 121.758 120.400 0.172 0.000 2.032 216 K HA -0.238 4.083 4.320 0.000 0.000 0.209 216 K C 1.915 178.629 176.600 0.190 0.000 1.048 216 K CA 1.860 58.237 56.287 0.151 0.000 0.927 216 K CB -0.046 32.516 32.500 0.102 0.000 0.712 216 K HN 0.354 nan 8.250 nan 0.000 0.441 217 E N -1.053 119.256 120.200 0.181 0.000 2.150 217 E HA -0.216 4.134 4.350 0.000 0.000 0.193 217 E C 1.960 178.696 176.600 0.225 0.000 0.985 217 E CA 1.148 57.655 56.400 0.177 0.000 0.814 217 E CB -0.150 29.632 29.700 0.138 0.000 0.752 217 E HN 0.464 nan 8.360 nan 0.000 0.466 218 H N 1.048 120.223 119.070 0.174 0.000 2.299 218 H HA -0.043 4.514 4.556 0.000 0.000 0.302 218 H C 1.917 177.398 175.328 0.257 0.000 1.078 218 H CA 1.706 57.875 56.048 0.202 0.000 1.323 218 H CB -0.116 29.793 29.762 0.245 0.000 1.381 218 H HN 0.038 nan 8.280 nan 0.000 0.498 219 I N 0.243 120.937 120.570 0.206 0.000 2.226 219 I HA -0.198 3.973 4.170 0.000 0.000 0.245 219 I C 2.552 178.896 176.117 0.378 0.000 1.100 219 I CA 1.765 63.197 61.300 0.222 0.000 1.374 219 I CB -0.365 37.795 38.000 0.266 0.000 1.057 219 I HN 0.476 nan 8.210 nan 0.000 0.413 220 E N 1.256 121.685 120.200 0.381 0.000 2.106 220 E HA -0.161 4.190 4.350 0.000 0.000 0.192 220 E C 2.290 178.997 176.600 0.178 0.000 0.984 220 E CA 1.216 57.808 56.400 0.319 0.000 0.806 220 E CB -0.178 29.693 29.700 0.286 0.000 0.750 220 E HN 0.467 nan 8.360 nan 0.000 0.458 221 G N 0.075 108.968 108.800 0.155 0.000 2.440 221 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 221 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 221 G C 1.382 176.334 174.900 0.086 0.000 1.154 221 G CA 1.002 46.163 45.100 0.102 0.000 0.767 221 G HN 0.413 nan 8.290 nan 0.000 0.552 222 Y N -0.136 120.147 120.300 -0.027 0.000 2.242 222 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 222 Y C 2.456 178.336 175.900 -0.032 0.000 1.137 222 Y CA 1.399 59.472 58.100 -0.045 0.000 1.181 222 Y CB -0.375 38.041 38.460 -0.074 0.000 0.989 222 Y HN 0.254 nan 8.280 nan 0.000 0.527 223 Y N 1.207 121.467 120.300 -0.067 0.000 2.181 223 Y HA -0.217 4.333 4.550 0.001 0.000 0.288 223 Y C 2.184 177.927 175.900 -0.261 0.000 1.146 223 Y CA 2.328 60.290 58.100 -0.229 0.000 1.164 223 Y CB -0.264 37.924 38.460 -0.453 0.000 0.982 223 Y HN 0.256 nan 8.280 nan 0.000 0.515 224 E N -0.343 119.850 120.200 -0.012 0.000 2.152 224 E HA -0.213 4.138 4.350 0.000 0.000 0.192 224 E C 2.075 178.590 176.600 -0.141 0.000 0.983 224 E CA 1.050 57.428 56.400 -0.038 0.000 0.818 224 E CB -0.157 29.557 29.700 0.024 0.000 0.758 224 E HN 0.609 nan 8.360 nan 0.000 0.467 225 E N 0.727 120.822 120.200 -0.176 0.000 2.051 225 E HA -0.175 4.175 4.350 0.000 0.000 0.192 225 E C 2.113 178.544 176.600 -0.282 0.000 0.991 225 E CA 1.929 58.212 56.400 -0.194 0.000 0.799 225 E CB 0.052 29.648 29.700 -0.173 0.000 0.748 225 E HN 0.286 nan 8.360 nan 0.000 0.449 226 T N -1.479 112.793 114.554 -0.470 0.000 2.915 226 T HA 0.052 4.402 4.350 0.000 0.000 0.269 226 T C 1.892 176.362 174.700 -0.384 0.000 1.071 226 T CA 0.886 62.698 62.100 -0.481 0.000 1.132 226 T CB -0.131 68.313 68.868 -0.706 0.000 0.878 226 T HN 0.226 nan 8.240 nan 0.000 0.479 227 A N 1.771 124.360 122.820 -0.384 0.000 1.898 227 A HA 0.430 4.750 4.320 0.000 0.000 0.216 227 A C 2.798 180.279 177.584 -0.172 0.000 1.181 227 A CA 1.534 53.401 52.037 -0.284 0.000 0.620 227 A CB -1.324 17.540 19.000 -0.227 0.000 0.819 227 A HN 0.682 nan 8.150 nan 0.000 0.442 228 A N 0.041 122.773 122.820 -0.147 0.000 1.873 228 A HA 0.182 4.502 4.320 0.000 0.000 0.215 228 A C 2.503 180.027 177.584 -0.100 0.000 1.186 228 A CA 2.020 53.997 52.037 -0.099 0.000 0.616 228 A CB -1.159 17.792 19.000 -0.082 0.000 0.823 228 A HN 1.143 nan 8.150 nan 0.000 0.442 229 A N -1.664 121.082 122.820 -0.123 0.000 2.032 229 A HA -0.000 4.320 4.320 0.000 0.000 0.221 229 A C 0.912 178.435 177.584 -0.102 0.000 1.165 229 A CA 2.040 54.014 52.037 -0.105 0.000 0.645 229 A CB -0.341 18.587 19.000 -0.121 0.000 0.807 229 A HN 0.737 nan 8.150 nan 0.000 0.453 230 E N -3.335 116.791 120.200 -0.124 0.000 2.371 230 E HA 0.057 4.407 4.350 0.000 0.000 0.259 230 E C -0.410 176.112 176.600 -0.129 0.000 1.156 230 E CA 0.765 57.098 56.400 -0.111 0.000 0.783 230 E CB -1.651 28.004 29.700 -0.075 0.000 1.213 230 E HN 1.271 nan 8.360 nan 0.000 0.428 231 A N 0.000 122.708 122.820 -0.187 0.000 2.254 231 A HA 0.000 4.320 4.320 0.000 0.000 0.244 231 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 231 A CB 0.000 18.880 19.000 -0.200 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486