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 1u4h_1_B DATA FIRST_RESID 2 DATA SEQUENCE KGTIVGTWIK TLRDLYGNDV VDESLKSVGW EPDRVITPLE DIDDDEVRRI DATA SEQUENCE FAKVSEKTGK NVNEIWREVG RQNIKTFSEW FPSYFAGRRL VNFLXXXDEV DATA SEQUENCE HLQLTKXIKG ATPPRLIAKP VAKDAIEXEY VSKRKXYDYF LGLIEGSSKF DATA SEQUENCE FKEEISVEEV ERGEKDGFSR LKVRIKFKNP VFEYKKN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.302 56.287 0.024 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 G N 1.213 110.038 108.800 0.042 0.000 2.469 3 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 3 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 3 G C 1.003 175.953 174.900 0.083 0.000 1.136 3 G CA 1.853 46.986 45.100 0.054 0.000 0.759 3 G HN 0.683 nan 8.290 nan 0.000 0.562 4 T N 1.503 116.128 114.554 0.118 0.000 2.720 4 T HA -0.107 4.244 4.350 0.002 0.000 0.268 4 T C 2.311 177.147 174.700 0.227 0.000 1.037 4 T CA 1.009 63.251 62.100 0.236 0.000 1.144 4 T CB -0.087 68.960 68.868 0.298 0.000 0.864 4 T HN 0.120 nan 8.240 nan 0.000 0.444 5 I N 0.970 121.561 120.570 0.034 0.000 2.315 5 I HA -0.059 4.112 4.170 0.002 0.000 0.248 5 I C 2.510 178.256 176.117 -0.620 0.000 1.117 5 I CA 0.844 61.997 61.300 -0.246 0.000 1.404 5 I CB -1.405 36.381 38.000 -0.357 0.000 1.071 5 I HN 0.132 nan 8.210 nan 0.000 0.419 6 V N 1.370 121.064 119.914 -0.367 0.000 2.490 6 V HA -0.172 3.949 4.120 0.002 0.000 0.250 6 V C 2.682 178.849 176.094 0.122 0.000 1.061 6 V CA 1.865 64.122 62.300 -0.072 0.000 1.064 6 V CB -1.422 30.528 31.823 0.210 0.000 0.670 6 V HN 0.499 nan 8.190 nan 0.000 0.461 7 G N 0.495 109.372 108.800 0.128 0.000 2.418 7 G HA2 -0.294 3.668 3.960 0.002 0.000 0.217 7 G HA3 -0.294 3.668 3.960 0.002 0.000 0.217 7 G C 1.803 176.728 174.900 0.042 0.000 1.158 7 G CA 1.695 46.944 45.100 0.249 0.000 0.771 7 G HN 0.578 nan 8.290 nan 0.000 0.545 8 T N -2.508 111.884 114.554 -0.270 0.000 2.821 8 T HA -0.158 4.193 4.350 0.002 0.000 0.267 8 T C 2.030 176.625 174.700 -0.175 0.000 1.046 8 T CA 1.247 62.955 62.100 -0.653 0.000 1.139 8 T CB -0.361 68.106 68.868 -0.668 0.000 0.871 8 T HN 0.322 nan 8.240 nan 0.000 0.454 9 W N 1.516 122.771 121.300 -0.076 0.000 2.358 9 W HA 0.219 4.884 4.660 0.007 0.000 0.303 9 W C 2.272 178.780 176.519 -0.019 0.000 1.208 9 W CA -0.632 56.723 57.345 0.018 0.000 1.274 9 W CB -1.143 28.436 29.460 0.198 0.000 1.138 9 W HN 0.326 nan 8.180 nan 0.000 0.515 10 I N 0.328 121.047 120.570 0.248 0.000 2.226 10 I HA -0.313 3.859 4.170 0.002 0.000 0.245 10 I C 2.513 178.671 176.117 0.067 0.000 1.100 10 I CA 1.691 63.078 61.300 0.145 0.000 1.374 10 I CB -0.603 37.519 38.000 0.204 0.000 1.057 10 I HN -0.086 nan 8.210 nan 0.000 0.413 11 K N 0.779 121.206 120.400 0.045 0.000 2.025 11 K HA -0.165 4.156 4.320 0.002 0.000 0.207 11 K C 2.048 178.615 176.600 -0.054 0.000 1.049 11 K CA 1.906 58.198 56.287 0.008 0.000 0.933 11 K CB -0.140 32.351 32.500 -0.016 0.000 0.714 11 K HN 0.137 nan 8.250 nan 0.000 0.438 12 T N 1.752 116.258 114.554 -0.081 0.000 2.788 12 T HA -0.112 4.240 4.350 0.002 0.000 0.268 12 T C 1.622 176.232 174.700 -0.151 0.000 1.044 12 T CA 0.996 63.034 62.100 -0.105 0.000 1.139 12 T CB -0.101 68.736 68.868 -0.052 0.000 0.867 12 T HN 0.068 nan 8.240 nan 0.000 0.454 13 L N 1.130 122.283 121.223 -0.116 0.000 2.046 13 L HA 0.030 4.372 4.340 0.002 0.000 0.208 13 L C 2.471 179.262 176.870 -0.132 0.000 1.077 13 L CA 1.607 56.361 54.840 -0.143 0.000 0.747 13 L CB -0.776 41.199 42.059 -0.141 0.000 0.896 13 L HN 0.184 nan 8.230 nan 0.000 0.432 14 R N -0.682 119.770 120.500 -0.081 0.000 2.092 14 R HA -0.132 4.210 4.340 0.002 0.000 0.231 14 R C 1.772 178.013 176.300 -0.098 0.000 1.119 14 R CA 1.294 57.359 56.100 -0.057 0.000 0.970 14 R CB -0.300 29.991 30.300 -0.014 0.000 0.864 14 R HN 0.378 nan 8.270 nan 0.000 0.440 15 D N 0.516 120.840 120.400 -0.127 0.000 2.178 15 D HA -0.093 4.548 4.640 0.002 0.000 0.202 15 D C 1.895 178.062 176.300 -0.222 0.000 0.974 15 D CA 1.005 54.923 54.000 -0.137 0.000 0.841 15 D CB 0.092 40.822 40.800 -0.117 0.000 0.953 15 D HN 0.211 nan 8.370 nan 0.000 0.478 16 L N -1.155 119.828 121.223 -0.399 0.000 2.168 16 L HA -0.034 4.308 4.340 0.002 0.000 0.203 16 L C 1.535 177.956 176.870 -0.748 0.000 1.078 16 L CA 0.775 55.190 54.840 -0.708 0.000 0.780 16 L CB -0.071 41.237 42.059 -1.252 0.000 0.939 16 L HN 0.050 nan 8.230 nan 0.000 0.451 17 Y N -0.733 119.512 120.300 -0.092 0.000 2.453 17 Y HA 0.475 5.021 4.550 -0.007 0.000 0.247 17 Y C 1.048 176.901 175.900 -0.077 0.000 1.124 17 Y CA -0.057 57.986 58.100 -0.094 0.000 1.243 17 Y CB 0.833 39.212 38.460 -0.134 0.000 1.213 17 Y HN 0.126 nan 8.280 nan 0.000 0.523 18 G N 1.004 109.811 108.800 0.012 0.000 2.663 18 G HA2 -0.258 3.703 3.960 0.002 0.000 0.686 18 G HA3 -0.258 3.703 3.960 0.002 0.000 0.686 18 G C -0.365 174.539 174.900 0.006 0.000 1.246 18 G CA -0.278 44.826 45.100 0.006 0.000 0.795 18 G HN 0.352 nan 8.290 nan 0.000 0.627 19 N N -0.312 118.389 118.700 0.001 0.000 2.244 19 N HA -0.020 4.721 4.740 0.002 0.000 0.183 19 N C 1.778 177.288 175.510 0.000 0.000 1.016 19 N CA 1.371 54.423 53.050 0.004 0.000 0.866 19 N CB 0.004 38.496 38.487 0.008 0.000 0.980 19 N HN 0.684 nan 8.380 nan 0.000 0.430 20 D N 0.242 120.641 120.400 -0.003 0.000 2.097 20 D HA -0.086 4.556 4.640 0.002 0.000 0.197 20 D C 1.771 178.058 176.300 -0.023 0.000 0.984 20 D CA 0.695 54.689 54.000 -0.010 0.000 0.826 20 D CB 0.051 40.845 40.800 -0.011 0.000 0.973 20 D HN -0.062 nan 8.370 nan 0.000 0.460 21 V N -0.124 119.775 119.914 -0.025 0.000 2.287 21 V HA -0.223 3.899 4.120 0.002 0.000 0.248 21 V C 2.506 178.558 176.094 -0.070 0.000 1.053 21 V CA 1.382 63.650 62.300 -0.053 0.000 1.027 21 V CB -0.302 31.492 31.823 -0.048 0.000 0.646 21 V HN 0.197 nan 8.190 nan 0.000 0.447 22 V N -0.055 119.831 119.914 -0.047 0.000 2.307 22 V HA -0.215 3.907 4.120 0.002 0.000 0.245 22 V C 2.281 178.352 176.094 -0.039 0.000 1.045 22 V CA 2.076 64.342 62.300 -0.057 0.000 1.024 22 V CB -0.712 31.095 31.823 -0.028 0.000 0.651 22 V HN 0.541 nan 8.190 nan 0.000 0.449 23 D N -0.141 120.251 120.400 -0.013 0.000 2.123 23 D HA -0.160 4.481 4.640 0.002 0.000 0.196 23 D C 2.263 178.554 176.300 -0.015 0.000 0.992 23 D CA 1.159 55.162 54.000 0.004 0.000 0.833 23 D CB -0.199 40.608 40.800 0.012 0.000 0.954 23 D HN 0.388 nan 8.370 nan 0.000 0.455 24 E N 0.529 120.709 120.200 -0.034 0.000 2.077 24 E HA -0.074 4.277 4.350 0.002 0.000 0.193 24 E C 2.261 178.817 176.600 -0.074 0.000 0.989 24 E CA 0.513 56.885 56.400 -0.046 0.000 0.800 24 E CB -0.342 29.328 29.700 -0.051 0.000 0.746 24 E HN 0.126 nan 8.360 nan 0.000 0.452 25 S N 0.886 116.524 115.700 -0.103 0.000 2.368 25 S HA -0.116 4.355 4.470 0.002 0.000 0.225 25 S C 1.924 176.415 174.600 -0.181 0.000 1.030 25 S CA 0.616 58.725 58.200 -0.151 0.000 0.999 25 S CB -0.127 62.957 63.200 -0.193 0.000 0.844 25 S HN 0.076 nan 8.310 nan 0.000 0.459 26 L N 1.568 122.705 121.223 -0.143 0.000 2.056 26 L HA 0.002 4.344 4.340 0.002 0.000 0.207 26 L C 2.132 178.942 176.870 -0.101 0.000 1.078 26 L CA 1.695 56.441 54.840 -0.158 0.000 0.749 26 L CB -0.623 41.456 42.059 0.034 0.000 0.901 26 L HN 0.174 nan 8.230 nan 0.000 0.433 27 K N -0.917 119.465 120.400 -0.030 0.000 2.148 27 K HA -0.103 4.219 4.320 0.002 0.000 0.204 27 K C 2.164 178.745 176.600 -0.032 0.000 1.050 27 K CA 1.292 57.582 56.287 0.006 0.000 0.942 27 K CB -0.234 32.274 32.500 0.013 0.000 0.724 27 K HN 0.414 nan 8.250 nan 0.000 0.446 28 S N 0.635 116.289 115.700 -0.076 0.000 2.465 28 S HA -0.095 4.377 4.470 0.002 0.000 0.241 28 S C 1.724 176.266 174.600 -0.096 0.000 1.000 28 S CA 1.156 59.309 58.200 -0.079 0.000 0.964 28 S CB -0.411 62.732 63.200 -0.095 0.000 0.763 28 S HN 0.175 nan 8.310 nan 0.000 0.512 29 V N -3.158 116.657 119.914 -0.165 0.000 3.376 29 V HA 0.729 4.851 4.120 0.002 0.000 0.313 29 V C 1.296 177.371 176.094 -0.032 0.000 1.393 29 V CA -0.051 62.139 62.300 -0.183 0.000 1.125 29 V CB -0.792 30.769 31.823 -0.436 0.000 1.037 29 V HN 0.743 nan 8.190 nan 0.000 0.440 30 G N -0.935 107.894 108.800 0.048 0.000 2.136 30 G HA2 -0.238 3.724 3.960 0.002 0.000 0.242 30 G HA3 -0.238 3.724 3.960 0.002 0.000 0.242 30 G C -0.389 174.728 174.900 0.362 0.000 0.989 30 G CA 0.162 45.369 45.100 0.179 0.000 0.682 30 G HN 0.531 nan 8.290 nan 0.000 0.522 31 W N 0.527 121.843 121.300 0.027 0.000 2.415 31 W HA 0.711 5.374 4.660 0.005 0.000 0.355 31 W C 0.483 177.017 176.519 0.025 0.000 1.161 31 W CA -1.678 55.685 57.345 0.031 0.000 1.315 31 W CB 0.454 29.938 29.460 0.040 0.000 1.261 31 W HN -0.047 nan 8.180 nan 0.000 0.636 32 E N 1.731 122.086 120.200 0.258 0.000 2.289 32 E HA 0.108 4.459 4.350 0.002 0.000 0.278 32 E C -1.496 175.211 176.600 0.179 0.000 1.032 32 E CA -1.644 54.848 56.400 0.154 0.000 0.854 32 E CB 0.762 30.514 29.700 0.087 0.000 1.046 32 E HN -0.013 nan 8.360 nan 0.000 0.409 33 P HA -0.177 nan 4.420 nan 0.000 0.217 33 P C 0.542 177.914 177.300 0.119 0.000 1.148 33 P CA 1.333 64.503 63.100 0.117 0.000 0.828 33 P CB 0.240 31.983 31.700 0.071 0.000 0.783 34 D N -1.782 118.676 120.400 0.096 0.000 2.358 34 D HA -0.020 4.622 4.640 0.002 0.000 0.224 34 D C 0.491 176.838 176.300 0.078 0.000 1.123 34 D CA -0.336 53.713 54.000 0.081 0.000 0.833 34 D CB -0.611 40.221 40.800 0.054 0.000 0.946 34 D HN 0.089 nan 8.370 nan 0.000 0.505 35 R N 0.723 121.283 120.500 0.100 0.000 2.537 35 R HA 0.101 4.442 4.340 0.002 0.000 0.281 35 R C -0.794 175.531 176.300 0.042 0.000 0.988 35 R CA -0.108 56.021 56.100 0.048 0.000 1.077 35 R CB 0.760 31.070 30.300 0.016 0.000 0.932 35 R HN 0.025 nan 8.270 nan 0.000 0.409 36 V N 7.798 127.712 119.914 0.000 0.000 2.328 36 V HA 0.313 4.434 4.120 0.002 0.000 0.278 36 V C -0.046 176.034 176.094 -0.023 0.000 1.021 36 V CA -0.668 61.637 62.300 0.008 0.000 0.838 36 V CB 1.002 32.820 31.823 -0.007 0.000 0.999 36 V HN 0.655 nan 8.190 nan 0.000 0.447 37 I N 7.132 127.706 120.570 0.007 0.000 2.371 37 I HA 0.297 4.469 4.170 0.002 0.000 0.290 37 I C 0.967 177.087 176.117 0.005 0.000 1.028 37 I CA -0.044 61.246 61.300 -0.016 0.000 1.345 37 I CB 1.528 39.543 38.000 0.025 0.000 1.407 37 I HN 0.718 nan 8.210 nan 0.000 0.501 38 T N 2.743 117.287 114.554 -0.018 0.000 2.874 38 T HA 0.304 4.655 4.350 0.002 0.000 0.281 38 T C -1.929 172.778 174.700 0.013 0.000 0.994 38 T CA -1.872 60.222 62.100 -0.011 0.000 1.015 38 T CB 1.426 70.280 68.868 -0.023 0.000 1.028 38 T HN 0.304 nan 8.240 nan 0.000 0.523 39 P HA 0.032 nan 4.420 nan 0.000 0.228 39 P C 1.331 178.652 177.300 0.034 0.000 1.151 39 P CA 0.630 63.754 63.100 0.040 0.000 0.770 39 P CB -0.218 31.502 31.700 0.033 0.000 0.786 40 L N -4.121 117.112 121.223 0.017 0.000 2.463 40 L HA 0.305 4.646 4.340 0.002 0.000 0.219 40 L C 0.701 177.578 176.870 0.011 0.000 1.088 40 L CA 0.197 55.045 54.840 0.014 0.000 0.849 40 L CB -0.705 41.357 42.059 0.005 0.000 1.012 40 L HN -0.192 nan 8.230 nan 0.000 0.468 41 E N 1.531 121.733 120.200 0.004 0.000 2.390 41 E HA 0.199 4.550 4.350 0.002 0.000 0.261 41 E C -0.976 175.633 176.600 0.015 0.000 1.076 41 E CA -0.126 56.271 56.400 -0.004 0.000 0.905 41 E CB 0.733 30.413 29.700 -0.033 0.000 0.984 41 E HN 0.170 nan 8.360 nan 0.000 0.427 42 D N 1.413 121.824 120.400 0.018 0.000 2.696 42 D HA 0.317 4.958 4.640 0.002 0.000 0.251 42 D C -1.093 175.244 176.300 0.060 0.000 1.188 42 D CA -0.528 53.497 54.000 0.042 0.000 0.876 42 D CB 1.245 42.070 40.800 0.042 0.000 1.334 42 D HN 0.115 nan 8.370 nan 0.000 0.540 43 I N 1.699 122.330 120.570 0.102 0.000 2.353 43 I HA 0.148 4.320 4.170 0.002 0.000 0.293 43 I C 0.505 176.730 176.117 0.181 0.000 0.992 43 I CA -0.654 60.751 61.300 0.175 0.000 1.268 43 I CB 1.012 39.193 38.000 0.301 0.000 1.387 43 I HN 0.217 nan 8.210 nan 0.000 0.478 44 D N 3.943 124.451 120.400 0.181 0.000 2.455 44 D HA -0.037 4.604 4.640 0.002 0.000 0.241 44 D C 0.789 177.187 176.300 0.164 0.000 1.138 44 D CA 0.290 54.378 54.000 0.145 0.000 0.877 44 D CB 0.772 41.650 40.800 0.130 0.000 1.187 44 D HN 0.440 nan 8.370 nan 0.000 0.451 45 D N 2.336 122.812 120.400 0.126 0.000 2.228 45 D HA -0.172 4.470 4.640 0.002 0.000 0.203 45 D C 1.161 177.528 176.300 0.112 0.000 0.988 45 D CA 1.028 55.103 54.000 0.124 0.000 0.864 45 D CB -0.068 40.775 40.800 0.071 0.000 0.928 45 D HN 0.650 nan 8.370 nan 0.000 0.469 46 D N 0.059 120.515 120.400 0.093 0.000 2.183 46 D HA -0.086 4.555 4.640 0.002 0.000 0.203 46 D C 1.736 178.087 176.300 0.085 0.000 0.969 46 D CA 0.720 54.764 54.000 0.074 0.000 0.842 46 D CB 0.242 41.076 40.800 0.056 0.000 0.957 46 D HN 0.166 nan 8.370 nan 0.000 0.484 47 E N -0.451 119.823 120.200 0.123 0.000 2.106 47 E HA -0.111 4.241 4.350 0.002 0.000 0.192 47 E C 2.214 178.854 176.600 0.067 0.000 0.984 47 E CA 0.536 56.994 56.400 0.097 0.000 0.806 47 E CB 0.238 30.083 29.700 0.242 0.000 0.750 47 E HN 0.206 nan 8.360 nan 0.000 0.458 48 V N 1.336 121.356 119.914 0.176 0.000 2.358 48 V HA -0.252 3.869 4.120 0.002 0.000 0.246 48 V C 2.457 178.677 176.094 0.209 0.000 1.047 48 V CA 1.745 64.195 62.300 0.250 0.000 1.035 48 V CB -0.493 31.543 31.823 0.355 0.000 0.658 48 V HN 0.214 nan 8.190 nan 0.000 0.452 49 R N 0.117 120.700 120.500 0.139 0.000 2.083 49 R HA -0.187 4.154 4.340 0.002 0.000 0.237 49 R C 2.551 178.909 176.300 0.096 0.000 1.137 49 R CA 1.824 57.995 56.100 0.119 0.000 0.951 49 R CB -0.172 30.172 30.300 0.073 0.000 0.851 49 R HN 0.435 nan 8.270 nan 0.000 0.434 50 R N 0.031 120.557 120.500 0.044 0.000 2.081 50 R HA -0.071 4.270 4.340 0.002 0.000 0.235 50 R C 2.376 178.647 176.300 -0.048 0.000 1.131 50 R CA 1.634 57.727 56.100 -0.011 0.000 0.960 50 R CB -0.325 29.951 30.300 -0.039 0.000 0.856 50 R HN 0.294 nan 8.270 nan 0.000 0.436 51 I N -0.178 120.356 120.570 -0.060 0.000 2.142 51 I HA -0.277 3.894 4.170 0.002 0.000 0.240 51 I C 1.753 177.794 176.117 -0.126 0.000 1.078 51 I CA 1.382 62.601 61.300 -0.135 0.000 1.343 51 I CB -0.230 37.676 38.000 -0.156 0.000 1.046 51 I HN 0.051 nan 8.210 nan 0.000 0.405 52 F N 0.909 120.728 119.950 -0.219 0.000 2.269 52 F HA -0.162 4.365 4.527 0.001 0.000 0.301 52 F C 2.480 178.136 175.800 -0.240 0.000 1.082 52 F CA 1.167 58.979 58.000 -0.312 0.000 1.360 52 F CB -0.700 38.034 39.000 -0.443 0.000 1.041 52 F HN 0.014 nan 8.300 nan 0.000 0.512 53 A N -0.536 122.283 122.820 -0.002 0.000 1.897 53 A HA -0.177 4.144 4.320 0.002 0.000 0.215 53 A C 2.169 179.693 177.584 -0.100 0.000 1.181 53 A CA 1.595 53.608 52.037 -0.040 0.000 0.620 53 A CB -0.500 18.490 19.000 -0.017 0.000 0.821 53 A HN 0.195 nan 8.150 nan 0.000 0.443 54 K N -0.071 120.256 120.400 -0.121 0.000 2.057 54 K HA -0.047 4.274 4.320 0.002 0.000 0.207 54 K C 1.686 178.174 176.600 -0.187 0.000 1.049 54 K CA 1.655 57.858 56.287 -0.139 0.000 0.931 54 K CB -0.663 31.753 32.500 -0.140 0.000 0.714 54 K HN 0.172 nan 8.250 nan 0.000 0.440 55 V N 0.389 120.146 119.914 -0.262 0.000 2.332 55 V HA -0.248 3.874 4.120 0.002 0.000 0.248 55 V C 2.374 178.258 176.094 -0.351 0.000 1.055 55 V CA 2.120 64.209 62.300 -0.353 0.000 1.038 55 V CB -0.682 30.824 31.823 -0.528 0.000 0.651 55 V HN 0.500 nan 8.190 nan 0.000 0.450 56 S N -0.812 114.718 115.700 -0.285 0.000 2.368 56 S HA -0.270 4.201 4.470 0.002 0.000 0.225 56 S C 2.083 176.577 174.600 -0.176 0.000 1.030 56 S CA 2.065 60.128 58.200 -0.227 0.000 0.999 56 S CB -0.251 62.863 63.200 -0.144 0.000 0.844 56 S HN 0.740 nan 8.310 nan 0.000 0.459 57 E N 0.356 120.469 120.200 -0.146 0.000 2.031 57 E HA -0.184 4.168 4.350 0.002 0.000 0.193 57 E C 2.050 178.579 176.600 -0.117 0.000 0.994 57 E CA 1.235 57.569 56.400 -0.112 0.000 0.800 57 E CB -0.112 29.532 29.700 -0.094 0.000 0.752 57 E HN 0.517 nan 8.360 nan 0.000 0.447 58 K N -0.399 119.917 120.400 -0.139 0.000 2.097 58 K HA -0.080 4.242 4.320 0.002 0.000 0.205 58 K C 2.299 178.815 176.600 -0.140 0.000 1.050 58 K CA 1.667 57.878 56.287 -0.127 0.000 0.938 58 K CB -0.075 32.349 32.500 -0.127 0.000 0.718 58 K HN 0.293 nan 8.250 nan 0.000 0.442 59 T N -2.969 111.463 114.554 -0.204 0.000 3.054 59 T HA 0.118 4.469 4.350 0.002 0.000 0.259 59 T C 1.479 176.084 174.700 -0.158 0.000 1.092 59 T CA 0.583 62.553 62.100 -0.217 0.000 1.121 59 T CB 0.212 68.833 68.868 -0.411 0.000 0.912 59 T HN 0.327 nan 8.240 nan 0.000 0.489 60 G N 1.285 109.999 108.800 -0.144 0.000 2.143 60 G HA2 -0.230 3.732 3.960 0.002 0.000 0.248 60 G HA3 -0.230 3.732 3.960 0.002 0.000 0.248 60 G C -0.145 174.695 174.900 -0.100 0.000 0.991 60 G CA 0.170 45.210 45.100 -0.101 0.000 0.689 60 G HN 0.676 nan 8.290 nan 0.000 0.522 61 K N 0.594 120.909 120.400 -0.142 0.000 2.182 61 K HA 0.321 4.642 4.320 0.002 0.000 0.262 61 K C 0.457 176.997 176.600 -0.100 0.000 0.957 61 K CA -0.831 55.385 56.287 -0.119 0.000 0.842 61 K CB 1.040 33.442 32.500 -0.163 0.000 1.099 61 K HN 0.257 nan 8.250 nan 0.000 0.438 62 N N 2.298 120.968 118.700 -0.050 0.000 2.412 62 N HA -0.091 4.650 4.740 0.002 0.000 0.254 62 N C 0.868 176.369 175.510 -0.015 0.000 1.232 62 N CA 0.212 53.248 53.050 -0.022 0.000 0.880 62 N CB 1.270 39.759 38.487 0.005 0.000 1.076 62 N HN 0.353 nan 8.380 nan 0.000 0.458 63 V N 3.838 123.753 119.914 0.003 0.000 2.568 63 V HA -0.228 3.893 4.120 0.002 0.000 0.253 63 V C 1.788 177.971 176.094 0.148 0.000 1.072 63 V CA 1.704 64.025 62.300 0.034 0.000 1.084 63 V CB -0.599 31.270 31.823 0.078 0.000 0.676 63 V HN 0.677 nan 8.190 nan 0.000 0.469 64 N N -0.129 118.665 118.700 0.157 0.000 2.270 64 N HA -0.154 4.587 4.740 0.002 0.000 0.181 64 N C 1.803 177.424 175.510 0.186 0.000 1.016 64 N CA 1.506 54.683 53.050 0.212 0.000 0.870 64 N CB -0.140 38.426 38.487 0.132 0.000 0.979 64 N HN 0.719 nan 8.380 nan 0.000 0.431 65 E N 1.094 121.360 120.200 0.109 0.000 2.072 65 E HA -0.047 4.304 4.350 0.002 0.000 0.191 65 E C 1.961 178.628 176.600 0.111 0.000 0.985 65 E CA 0.534 56.990 56.400 0.094 0.000 0.801 65 E CB 0.017 29.746 29.700 0.048 0.000 0.750 65 E HN 0.240 nan 8.360 nan 0.000 0.452 66 I N -0.208 120.396 120.570 0.056 0.000 2.179 66 I HA -0.267 3.904 4.170 0.002 0.000 0.242 66 I C 1.952 178.130 176.117 0.102 0.000 1.088 66 I CA 1.284 62.598 61.300 0.024 0.000 1.357 66 I CB -0.348 37.539 38.000 -0.188 0.000 1.051 66 I HN 0.317 nan 8.210 nan 0.000 0.409 67 W N 0.635 122.012 121.300 0.129 0.000 2.358 67 W HA -0.233 4.428 4.660 0.003 0.000 0.303 67 W C 2.854 179.458 176.519 0.142 0.000 1.208 67 W CA 0.614 58.009 57.345 0.084 0.000 1.274 67 W CB -0.209 29.231 29.460 -0.033 0.000 1.138 67 W HN 0.005 nan 8.180 nan 0.000 0.515 68 R N 1.113 121.821 120.500 0.347 0.000 2.081 68 R HA -0.164 4.178 4.340 0.002 0.000 0.235 68 R C 1.700 178.115 176.300 0.191 0.000 1.131 68 R CA 2.047 58.285 56.100 0.230 0.000 0.960 68 R CB -0.759 29.634 30.300 0.155 0.000 0.856 68 R HN 0.199 nan 8.270 nan 0.000 0.436 69 E N -0.923 119.381 120.200 0.174 0.000 2.106 69 E HA -0.109 4.242 4.350 0.002 0.000 0.192 69 E C 1.877 178.548 176.600 0.118 0.000 0.984 69 E CA 1.319 57.793 56.400 0.124 0.000 0.806 69 E CB 0.049 29.829 29.700 0.133 0.000 0.750 69 E HN 0.096 nan 8.360 nan 0.000 0.458 70 V N 0.580 120.599 119.914 0.176 0.000 2.343 70 V HA -0.198 3.924 4.120 0.002 0.000 0.247 70 V C 2.278 178.557 176.094 0.308 0.000 1.051 70 V CA 1.991 64.396 62.300 0.176 0.000 1.036 70 V CB -0.837 31.067 31.823 0.135 0.000 0.654 70 V HN 0.422 nan 8.190 nan 0.000 0.451 71 G N -0.307 108.751 108.800 0.429 0.000 2.418 71 G HA2 -0.242 3.720 3.960 0.002 0.000 0.217 71 G HA3 -0.242 3.720 3.960 0.002 0.000 0.217 71 G C 1.748 176.723 174.900 0.125 0.000 1.158 71 G CA 0.732 45.995 45.100 0.272 0.000 0.771 71 G HN 0.429 nan 8.290 nan 0.000 0.545 72 R N -0.455 120.109 120.500 0.107 0.000 2.073 72 R HA -0.063 4.279 4.340 0.002 0.000 0.234 72 R C 2.633 178.970 176.300 0.061 0.000 1.134 72 R CA 1.594 57.737 56.100 0.072 0.000 0.952 72 R CB -0.256 30.078 30.300 0.056 0.000 0.850 72 R HN 0.388 nan 8.270 nan 0.000 0.433 73 Q N 0.504 120.329 119.800 0.042 0.000 2.245 73 Q HA -0.070 4.271 4.340 0.002 0.000 0.201 73 Q C 1.401 177.382 176.000 -0.033 0.000 0.955 73 Q CA 1.247 57.045 55.803 -0.007 0.000 0.870 73 Q CB -0.042 28.663 28.738 -0.055 0.000 0.945 73 Q HN 0.115 nan 8.270 nan 0.000 0.461 74 N N -0.405 118.296 118.700 0.003 0.000 2.453 74 N HA -0.069 4.672 4.740 0.002 0.000 0.183 74 N C 1.013 176.395 175.510 -0.214 0.000 1.041 74 N CA 0.641 53.611 53.050 -0.133 0.000 0.900 74 N CB -0.017 38.486 38.487 0.026 0.000 0.961 74 N HN 0.281 nan 8.380 nan 0.000 0.443 75 I N 0.681 121.266 120.570 0.025 0.000 2.315 75 I HA -0.199 3.972 4.170 0.002 0.000 0.248 75 I C 2.198 178.233 176.117 -0.137 0.000 1.117 75 I CA 1.023 62.415 61.300 0.152 0.000 1.404 75 I CB -0.844 37.261 38.000 0.176 0.000 1.071 75 I HN 0.308 nan 8.210 nan 0.000 0.419 76 K N 0.618 120.929 120.400 -0.149 0.000 2.057 76 K HA -0.151 4.170 4.320 0.002 0.000 0.206 76 K C 2.016 178.495 176.600 -0.200 0.000 1.050 76 K CA 1.750 57.924 56.287 -0.187 0.000 0.935 76 K CB 0.048 32.511 32.500 -0.061 0.000 0.715 76 K HN 0.186 nan 8.250 nan 0.000 0.439 77 T N 0.781 115.207 114.554 -0.213 0.000 2.746 77 T HA -0.104 4.247 4.350 0.002 0.000 0.267 77 T C 1.531 176.124 174.700 -0.179 0.000 1.039 77 T CA 1.446 63.367 62.100 -0.299 0.000 1.142 77 T CB -0.334 68.239 68.868 -0.492 0.000 0.866 77 T HN 0.229 nan 8.240 nan 0.000 0.444 78 F N 1.847 121.756 119.950 -0.069 0.000 2.134 78 F HA -0.176 4.354 4.527 0.004 0.000 0.299 78 F C 2.960 178.792 175.800 0.053 0.000 1.097 78 F CA 0.946 59.068 58.000 0.203 0.000 1.264 78 F CB -0.328 38.879 39.000 0.345 0.000 1.001 78 F HN 0.229 nan 8.300 nan 0.000 0.479 79 S N -0.344 115.040 115.700 -0.526 0.000 2.442 79 S HA -0.194 4.278 4.470 0.002 0.000 0.236 79 S C 1.483 175.961 174.600 -0.204 0.000 1.007 79 S CA 1.362 58.913 58.200 -1.082 0.000 0.965 79 S CB -0.455 61.850 63.200 -1.491 0.000 0.773 79 S HN 0.509 nan 8.310 nan 0.000 0.504 80 E N -0.441 119.771 120.200 0.020 0.000 2.102 80 E HA 0.025 4.377 4.350 0.002 0.000 0.190 80 E C 1.516 178.325 176.600 0.348 0.000 0.971 80 E CA 0.633 57.143 56.400 0.184 0.000 0.821 80 E CB -0.109 29.728 29.700 0.228 0.000 0.777 80 E HN 0.627 nan 8.360 nan 0.000 0.460 81 W N -0.142 121.197 121.300 0.065 0.000 2.523 81 W HA 0.079 4.742 4.660 0.005 0.000 0.278 81 W C 0.478 176.825 176.519 -0.286 0.000 1.236 81 W CA 0.311 57.587 57.345 -0.114 0.000 1.306 81 W CB 0.032 29.421 29.460 -0.118 0.000 1.101 81 W HN -0.077 nan 8.180 nan 0.000 0.577 82 F N 0.877 121.121 119.950 0.491 0.000 2.564 82 F HA 0.295 4.823 4.527 0.001 0.000 0.329 82 F C -1.446 174.702 175.800 0.580 0.000 1.458 82 F CA -2.226 56.081 58.000 0.513 0.000 1.117 82 F CB 0.217 39.516 39.000 0.498 0.000 1.383 82 F HN -0.283 nan 8.300 nan 0.000 0.571 83 P HA -0.194 nan 4.420 nan 0.000 0.219 83 P C 1.554 179.127 177.300 0.456 0.000 1.146 83 P CA 1.539 64.893 63.100 0.422 0.000 0.808 83 P CB 0.155 31.992 31.700 0.228 0.000 0.779 84 S N -1.602 114.322 115.700 0.372 0.000 2.447 84 S HA -0.159 4.312 4.470 0.002 0.000 0.233 84 S C 1.828 176.530 174.600 0.170 0.000 1.006 84 S CA 0.620 58.938 58.200 0.197 0.000 0.957 84 S CB -1.531 61.694 63.200 0.043 0.000 0.773 84 S HN 0.128 nan 8.310 nan 0.000 0.507 85 Y N 0.144 120.619 120.300 0.293 0.000 2.519 85 Y HA 0.321 4.873 4.550 0.003 0.000 0.287 85 Y C 1.411 177.352 175.900 0.068 0.000 1.128 85 Y CA 0.201 58.379 58.100 0.130 0.000 1.282 85 Y CB -0.266 38.189 38.460 -0.009 0.000 1.027 85 Y HN 0.307 nan 8.280 nan 0.000 0.551 86 F N -1.034 119.146 119.950 0.384 0.000 2.553 86 F HA 0.364 4.892 4.527 0.002 0.000 0.282 86 F C 1.579 177.540 175.800 0.269 0.000 1.089 86 F CA -0.202 57.969 58.000 0.285 0.000 1.411 86 F CB -0.497 38.542 39.000 0.064 0.000 1.125 86 F HN -0.247 nan 8.300 nan 0.000 0.610 87 A N 1.073 124.132 122.820 0.399 0.000 2.563 87 A HA 0.322 4.643 4.320 0.002 0.000 0.256 87 A C 1.475 179.188 177.584 0.216 0.000 1.056 87 A CA 0.773 52.965 52.037 0.259 0.000 0.775 87 A CB -1.248 17.869 19.000 0.194 0.000 0.973 87 A HN 1.012 nan 8.150 nan 0.000 0.516 88 G N 2.687 111.602 108.800 0.192 0.000 2.273 88 G HA2 -0.243 3.719 3.960 0.002 0.000 0.280 88 G HA3 -0.243 3.719 3.960 0.002 0.000 0.280 88 G C 0.179 175.190 174.900 0.186 0.000 1.047 88 G CA 0.831 46.026 45.100 0.158 0.000 0.869 88 G HN 1.011 nan 8.290 nan 0.000 0.502 89 R N -1.211 119.461 120.500 0.286 0.000 2.837 89 R HA 0.659 5.000 4.340 0.002 0.000 0.271 89 R C -0.047 176.469 176.300 0.360 0.000 0.993 89 R CA -1.161 55.113 56.100 0.289 0.000 0.931 89 R CB 1.295 31.793 30.300 0.329 0.000 1.206 89 R HN 0.100 nan 8.270 nan 0.000 0.474 90 R N 1.020 121.599 120.500 0.131 0.000 2.691 90 R HA 0.217 4.559 4.340 0.002 0.000 0.259 90 R C 1.113 177.178 176.300 -0.391 0.000 1.048 90 R CA -0.851 55.254 56.100 0.009 0.000 1.086 90 R CB 0.502 30.777 30.300 -0.042 0.000 1.166 90 R HN 0.429 nan 8.270 nan 0.000 0.526 91 L N 1.887 122.785 121.223 -0.541 0.000 2.013 91 L HA -0.206 4.135 4.340 0.002 0.000 0.212 91 L C 1.957 178.722 176.870 -0.174 0.000 1.073 91 L CA 1.803 56.280 54.840 -0.605 0.000 0.753 91 L CB -0.564 41.452 42.059 -0.072 0.000 0.890 91 L HN 0.474 nan 8.230 nan 0.000 0.432 92 V N 0.300 120.131 119.914 -0.139 0.000 2.252 92 V HA -0.370 3.751 4.120 0.002 0.000 0.249 92 V C 2.561 178.619 176.094 -0.060 0.000 1.056 92 V CA 2.247 64.448 62.300 -0.164 0.000 1.022 92 V CB -1.013 30.505 31.823 -0.510 0.000 0.641 92 V HN 0.665 nan 8.190 nan 0.000 0.445 93 N N -0.434 118.223 118.700 -0.072 0.000 2.120 93 N HA -0.201 4.540 4.740 0.002 0.000 0.188 93 N C 1.934 177.459 175.510 0.025 0.000 1.024 93 N CA 1.795 54.843 53.050 -0.004 0.000 0.852 93 N CB -0.237 38.260 38.487 0.017 0.000 1.003 93 N HN 0.451 nan 8.380 nan 0.000 0.424 94 F N 1.982 121.832 119.950 -0.166 0.000 2.046 94 F HA -0.030 4.498 4.527 0.002 0.000 0.297 94 F C 1.288 177.034 175.800 -0.091 0.000 1.123 94 F CA 0.904 58.809 58.000 -0.157 0.000 1.199 94 F CB -0.650 38.148 39.000 -0.338 0.000 0.972 94 F HN -0.080 nan 8.300 nan 0.000 0.474 100 E N 0.828 121.042 120.200 0.024 0.000 2.047 100 E HA -0.051 4.301 4.350 0.002 0.000 0.191 100 E C 1.896 178.512 176.600 0.027 0.000 0.987 100 E CA 1.806 58.218 56.400 0.020 0.000 0.799 100 E CB -0.290 29.415 29.700 0.008 0.000 0.752 100 E HN 0.212 nan 8.360 nan 0.000 0.449 101 V N 0.538 120.463 119.914 0.018 0.000 2.332 101 V HA -0.293 3.829 4.120 0.002 0.000 0.248 101 V C 1.985 178.004 176.094 -0.125 0.000 1.055 101 V CA 2.407 64.684 62.300 -0.039 0.000 1.038 101 V CB -0.710 31.030 31.823 -0.139 0.000 0.651 101 V HN 0.405 nan 8.190 nan 0.000 0.450 102 H N -0.651 118.368 119.070 -0.086 0.000 2.423 102 H HA -0.018 4.539 4.556 0.002 0.000 0.297 102 H C 2.096 177.407 175.328 -0.028 0.000 1.075 102 H CA 1.427 57.437 56.048 -0.064 0.000 1.342 102 H CB -0.216 29.519 29.762 -0.045 0.000 1.395 102 H HN 0.303 nan 8.280 nan 0.000 0.530 103 L N -0.125 121.146 121.223 0.080 0.000 2.109 103 L HA -0.157 4.184 4.340 0.002 0.000 0.207 103 L C 2.222 179.108 176.870 0.025 0.000 1.086 103 L CA 0.810 55.677 54.840 0.045 0.000 0.760 103 L CB -0.212 41.865 42.059 0.030 0.000 0.910 103 L HN 0.276 nan 8.230 nan 0.000 0.437 104 Q N 0.167 119.976 119.800 0.016 0.000 2.083 104 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 104 Q C 2.315 178.324 176.000 0.015 0.000 0.969 104 Q CA 1.276 57.090 55.803 0.017 0.000 0.838 104 Q CB -0.288 28.465 28.738 0.025 0.000 0.900 104 Q HN 0.518 nan 8.270 nan 0.000 0.436 105 L N 0.828 122.043 121.223 -0.013 0.000 2.456 105 L HA -0.078 4.263 4.340 0.002 0.000 0.224 105 L C 1.737 178.611 176.870 0.006 0.000 1.148 105 L CA 1.493 56.324 54.840 -0.014 0.000 0.825 105 L CB -0.393 41.603 42.059 -0.106 0.000 0.937 105 L HN 0.308 nan 8.230 nan 0.000 0.450 106 T N -4.381 110.181 114.554 0.014 0.000 3.043 106 T HA 0.112 4.464 4.350 0.002 0.000 0.272 106 T C 0.700 175.417 174.700 0.029 0.000 0.990 106 T CA -0.631 61.486 62.100 0.027 0.000 0.897 106 T CB 0.190 69.081 68.868 0.039 0.000 1.111 106 T HN 0.230 nan 8.240 nan 0.000 0.529 110 K N 3.543 123.956 120.400 0.022 0.000 2.416 110 K HA 0.319 4.640 4.320 0.002 0.000 0.283 110 K C 1.072 177.686 176.600 0.023 0.000 1.037 110 K CA 0.806 57.105 56.287 0.021 0.000 0.995 110 K CB 0.459 32.969 32.500 0.018 0.000 0.938 110 K HN 1.007 nan 8.250 nan 0.000 0.475 111 G N 1.626 110.440 108.800 0.023 0.000 2.168 111 G HA2 -0.333 3.629 3.960 0.002 0.000 0.257 111 G HA3 -0.333 3.629 3.960 0.002 0.000 0.257 111 G C 0.401 175.320 174.900 0.031 0.000 0.997 111 G CA 0.356 45.471 45.100 0.026 0.000 0.708 111 G HN 0.888 nan 8.290 nan 0.000 0.520 112 A N 0.198 123.037 122.820 0.032 0.000 2.587 112 A HA 0.520 4.842 4.320 0.002 0.000 0.235 112 A C 1.206 178.816 177.584 0.043 0.000 1.044 112 A CA 1.672 53.731 52.037 0.037 0.000 0.754 112 A CB 0.126 19.148 19.000 0.037 0.000 0.968 112 A HN 1.871 nan 8.150 nan 0.000 0.509 113 T N 1.387 115.970 114.554 0.047 0.000 3.504 113 T HA 0.522 4.874 4.350 0.002 0.000 0.286 113 T C -2.241 172.493 174.700 0.057 0.000 1.530 113 T CA -1.126 61.005 62.100 0.053 0.000 1.652 113 T CB 0.369 69.258 68.868 0.035 0.000 0.895 113 T HN 0.588 nan 8.240 nan 0.000 0.674 114 P HA 0.373 nan 4.420 nan 0.000 0.274 114 P C -2.558 174.764 177.300 0.037 0.000 1.231 114 P CA -1.323 61.828 63.100 0.086 0.000 0.790 114 P CB 0.473 32.237 31.700 0.107 0.000 0.951 115 P HA 0.195 nan 4.420 nan 0.000 0.275 115 P C -0.328 176.875 177.300 -0.162 0.000 1.228 115 P CA -0.200 62.824 63.100 -0.127 0.000 0.786 115 P CB 0.700 32.364 31.700 -0.060 0.000 0.927 116 R N 2.449 122.815 120.500 -0.223 0.000 2.349 116 R HA 0.424 4.765 4.340 0.002 0.000 0.299 116 R C 0.227 176.418 176.300 -0.182 0.000 1.027 116 R CA -0.628 55.373 56.100 -0.166 0.000 0.958 116 R CB 0.366 30.575 30.300 -0.152 0.000 1.047 116 R HN 0.551 nan 8.270 nan 0.000 0.468 117 L N 4.014 125.168 121.223 -0.115 0.000 3.193 117 L HA 0.418 4.760 4.340 0.002 0.000 0.305 117 L C 0.135 176.999 176.870 -0.009 0.000 1.299 117 L CA -0.248 54.563 54.840 -0.049 0.000 0.904 117 L CB 0.316 42.340 42.059 -0.058 0.000 1.331 117 L HN 0.452 nan 8.230 nan 0.000 0.588 118 I N 1.774 122.327 120.570 -0.029 0.000 2.742 118 I HA 0.029 4.201 4.170 0.002 0.000 0.287 118 I C 0.884 177.009 176.117 0.014 0.000 1.186 118 I CA 0.486 61.777 61.300 -0.015 0.000 1.417 118 I CB 0.543 38.523 38.000 -0.033 0.000 1.377 118 I HN 0.317 nan 8.210 nan 0.000 0.556 119 A N 7.794 130.627 122.820 0.021 0.000 2.355 119 A HA 0.843 5.164 4.320 0.002 0.000 0.324 119 A C -0.549 177.044 177.584 0.016 0.000 1.117 119 A CA -0.706 51.357 52.037 0.044 0.000 0.785 119 A CB 1.257 20.300 19.000 0.072 0.000 1.254 119 A HN 0.732 nan 8.150 nan 0.000 0.453 120 K N 1.524 121.928 120.400 0.008 0.000 2.523 120 K HA 0.480 4.802 4.320 0.002 0.000 0.257 120 K C -3.114 173.423 176.600 -0.105 0.000 0.932 120 K CA -1.684 54.568 56.287 -0.057 0.000 0.812 120 K CB 2.541 35.008 32.500 -0.056 0.000 1.326 120 K HN 0.368 nan 8.250 nan 0.000 0.433 121 P HA -0.010 nan 4.420 nan 0.000 0.271 121 P C 0.180 177.334 177.300 -0.243 0.000 1.216 121 P CA -0.411 62.375 63.100 -0.525 0.000 0.776 121 P CB 0.728 31.676 31.700 -1.254 0.000 0.881 122 V N -0.760 119.089 119.914 -0.108 0.000 3.411 122 V HA 0.756 4.877 4.120 0.002 0.000 0.287 122 V C 0.196 176.285 176.094 -0.009 0.000 1.543 122 V CA 0.271 62.547 62.300 -0.039 0.000 1.028 122 V CB -0.283 31.545 31.823 0.009 0.000 0.840 122 V HN 0.592 nan 8.190 nan 0.000 0.435 123 A N 1.077 123.903 122.820 0.011 0.000 2.586 123 A HA 0.574 4.895 4.320 0.002 0.000 0.291 123 A C 0.519 178.173 177.584 0.117 0.000 1.062 123 A CA -0.052 52.010 52.037 0.041 0.000 0.666 123 A CB 1.040 20.087 19.000 0.077 0.000 1.281 123 A HN 0.229 nan 8.150 nan 0.000 0.421 124 K N -0.080 120.356 120.400 0.059 0.000 2.281 124 K HA -0.141 4.181 4.320 0.002 0.000 0.203 124 K C 0.110 176.792 176.600 0.138 0.000 1.046 124 K CA 2.034 58.381 56.287 0.099 0.000 0.938 124 K CB -0.078 32.419 32.500 -0.005 0.000 0.737 124 K HN 0.607 nan 8.250 nan 0.000 0.458 125 D N -0.021 120.469 120.400 0.150 0.000 2.571 125 D HA 0.295 4.937 4.640 0.002 0.000 0.239 125 D C -0.358 176.139 176.300 0.328 0.000 1.267 125 D CA -0.484 53.600 54.000 0.139 0.000 0.823 125 D CB 0.663 41.530 40.800 0.111 0.000 1.056 125 D HN 0.268 nan 8.370 nan 0.000 0.494 126 A N 0.490 123.543 122.820 0.388 0.000 2.594 126 A HA 0.714 5.035 4.320 0.002 0.000 0.295 126 A C -1.097 176.750 177.584 0.440 0.000 1.071 126 A CA -1.002 51.282 52.037 0.412 0.000 0.685 126 A CB 1.339 20.466 19.000 0.211 0.000 1.285 126 A HN 0.345 nan 8.150 nan 0.000 0.405 127 I N -1.946 118.856 120.570 0.386 0.000 2.934 127 I HA 0.814 4.985 4.170 0.002 0.000 0.306 127 I C -0.508 175.698 176.117 0.149 0.000 1.110 127 I CA -0.685 60.777 61.300 0.271 0.000 1.019 127 I CB 2.200 40.412 38.000 0.354 0.000 1.227 127 I HN 0.678 nan 8.210 nan 0.000 0.434 131 Y N 4.618 124.661 120.300 -0.428 0.000 2.327 131 Y HA 0.588 5.141 4.550 0.005 0.000 0.336 131 Y C -1.406 174.318 175.900 -0.293 0.000 1.035 131 Y CA -0.175 57.560 58.100 -0.609 0.000 1.165 131 Y CB 1.032 38.650 38.460 -1.403 0.000 1.181 131 Y HN 0.199 nan 8.280 nan 0.000 0.494 132 V N 5.904 125.370 119.914 -0.748 0.000 2.569 132 V HA 0.640 4.761 4.120 0.002 0.000 0.301 132 V C -0.788 174.933 176.094 -0.621 0.000 1.044 132 V CA -0.505 61.478 62.300 -0.528 0.000 0.874 132 V CB 1.356 33.024 31.823 -0.258 0.000 1.002 132 V HN 0.816 nan 8.190 nan 0.000 0.424 133 S N 3.123 118.547 115.700 -0.460 0.000 2.586 133 S HA 0.351 4.822 4.470 0.002 0.000 0.277 133 S C 0.334 174.863 174.600 -0.118 0.000 1.131 133 S CA -0.211 57.837 58.200 -0.252 0.000 0.848 133 S CB 1.804 64.725 63.200 -0.466 0.000 1.091 133 S HN 0.870 nan 8.310 nan 0.000 0.453 134 K N 1.827 122.088 120.400 -0.232 0.000 2.366 134 K HA 0.138 4.459 4.320 0.002 0.000 0.198 134 K C 1.402 177.875 176.600 -0.212 0.000 1.044 134 K CA 0.365 56.415 56.287 -0.396 0.000 0.973 134 K CB -0.082 32.049 32.500 -0.615 0.000 0.767 134 K HN 0.459 nan 8.250 nan 0.000 0.475 135 R N 1.392 121.818 120.500 -0.123 0.000 2.236 135 R HA 0.054 4.395 4.340 0.002 0.000 0.208 135 R C 0.139 176.359 176.300 -0.132 0.000 1.036 135 R CA 0.155 56.194 56.100 -0.102 0.000 1.001 135 R CB -0.325 29.941 30.300 -0.056 0.000 0.896 135 R HN 0.231 nan 8.270 nan 0.000 0.464 139 D N 0.983 121.464 120.400 0.135 0.000 2.144 139 D HA -0.167 4.475 4.640 0.002 0.000 0.200 139 D C 1.469 177.876 176.300 0.179 0.000 0.978 139 D CA 1.721 55.810 54.000 0.148 0.000 0.833 139 D CB -0.065 40.844 40.800 0.181 0.000 0.961 139 D HN 0.285 nan 8.370 nan 0.000 0.470 140 Y N 0.886 121.181 120.300 -0.010 0.000 2.200 140 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 140 Y C 2.063 178.010 175.900 0.079 0.000 1.137 140 Y CA 0.928 59.051 58.100 0.039 0.000 1.163 140 Y CB -0.700 37.653 38.460 -0.178 0.000 0.988 140 Y HN -0.120 nan 8.280 nan 0.000 0.518 141 F N 0.346 120.168 119.950 -0.215 0.000 2.069 141 F HA -0.246 4.283 4.527 0.002 0.000 0.298 141 F C 1.911 177.606 175.800 -0.175 0.000 1.113 141 F CA 1.966 59.793 58.000 -0.288 0.000 1.214 141 F CB -0.788 37.934 39.000 -0.463 0.000 0.978 141 F HN 0.043 nan 8.300 nan 0.000 0.474 142 L N -0.053 121.037 121.223 -0.222 0.000 2.046 142 L HA -0.104 4.237 4.340 0.002 0.000 0.208 142 L C 2.830 179.590 176.870 -0.184 0.000 1.077 142 L CA 1.254 55.927 54.840 -0.279 0.000 0.747 142 L CB -1.665 40.346 42.059 -0.081 0.000 0.896 142 L HN 0.365 nan 8.230 nan 0.000 0.432 143 G N 0.293 109.047 108.800 -0.076 0.000 2.418 143 G HA2 -0.211 3.751 3.960 0.002 0.000 0.217 143 G HA3 -0.211 3.751 3.960 0.002 0.000 0.217 143 G C 1.644 176.512 174.900 -0.053 0.000 1.158 143 G CA 0.528 45.619 45.100 -0.015 0.000 0.771 143 G HN 0.225 nan 8.290 nan 0.000 0.545 144 L N -0.011 121.123 121.223 -0.148 0.000 2.083 144 L HA -0.017 4.324 4.340 0.002 0.000 0.209 144 L C 2.805 179.657 176.870 -0.029 0.000 1.083 144 L CA 0.614 55.403 54.840 -0.085 0.000 0.752 144 L CB -0.286 41.671 42.059 -0.171 0.000 0.899 144 L HN 0.210 nan 8.230 nan 0.000 0.433 145 I N -0.441 120.027 120.570 -0.171 0.000 2.252 145 I HA -0.245 3.927 4.170 0.002 0.000 0.245 145 I C 2.404 178.496 176.117 -0.042 0.000 1.102 145 I CA 1.237 62.452 61.300 -0.141 0.000 1.385 145 I CB -0.209 37.596 38.000 -0.326 0.000 1.064 145 I HN 0.263 nan 8.210 nan 0.000 0.414 146 E N 0.757 120.926 120.200 -0.051 0.000 2.077 146 E HA -0.161 4.190 4.350 0.002 0.000 0.193 146 E C 2.310 178.945 176.600 0.057 0.000 0.989 146 E CA 1.239 57.635 56.400 -0.006 0.000 0.800 146 E CB -0.391 29.302 29.700 -0.012 0.000 0.746 146 E HN 0.576 nan 8.360 nan 0.000 0.452 147 G N 0.615 109.461 108.800 0.076 0.000 2.448 147 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 147 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 147 G C 1.658 176.687 174.900 0.215 0.000 1.127 147 G CA 0.766 45.941 45.100 0.125 0.000 0.766 147 G HN 0.137 nan 8.290 nan 0.000 0.552 148 S N 0.258 116.111 115.700 0.254 0.000 2.387 148 S HA -0.083 4.388 4.470 0.002 0.000 0.226 148 S C 2.549 177.420 174.600 0.453 0.000 1.026 148 S CA 1.191 59.646 58.200 0.424 0.000 0.972 148 S CB -0.210 63.252 63.200 0.437 0.000 0.814 148 S HN 0.434 nan 8.310 nan 0.000 0.477 149 S N 1.484 117.332 115.700 0.247 0.000 2.368 149 S HA -0.130 4.341 4.470 0.002 0.000 0.225 149 S C 1.819 176.534 174.600 0.191 0.000 1.030 149 S CA 1.242 59.553 58.200 0.185 0.000 0.999 149 S CB -0.210 63.028 63.200 0.063 0.000 0.844 149 S HN 0.442 nan 8.310 nan 0.000 0.459 150 K N -0.289 120.207 120.400 0.160 0.000 2.026 150 K HA -0.083 4.238 4.320 0.002 0.000 0.208 150 K C 1.900 178.566 176.600 0.111 0.000 1.048 150 K CA 1.602 57.956 56.287 0.112 0.000 0.929 150 K CB -0.498 32.057 32.500 0.091 0.000 0.713 150 K HN 0.460 nan 8.250 nan 0.000 0.439 151 F N 1.010 120.977 119.950 0.028 0.000 2.095 151 F HA -0.185 4.342 4.527 0.000 0.000 0.298 151 F C 1.660 177.360 175.800 -0.167 0.000 1.104 151 F CA 1.518 59.455 58.000 -0.105 0.000 1.232 151 F CB -0.203 38.684 39.000 -0.188 0.000 0.987 151 F HN -0.110 nan 8.300 nan 0.000 0.475 152 F N 0.786 120.788 119.950 0.086 0.000 2.802 152 F HA 0.086 4.614 4.527 0.001 0.000 0.300 152 F C 0.908 176.683 175.800 -0.042 0.000 1.168 152 F CA 0.405 58.408 58.000 0.006 0.000 1.433 152 F CB -0.313 38.767 39.000 0.134 0.000 1.115 152 F HN -0.164 nan 8.300 nan 0.000 0.582 153 K N 0.885 121.334 120.400 0.082 0.000 3.117 153 K HA -0.230 4.092 4.320 0.002 0.000 0.269 153 K C -0.782 175.872 176.600 0.089 0.000 1.098 153 K CA 0.602 56.914 56.287 0.041 0.000 0.785 153 K CB -2.200 30.289 32.500 -0.019 0.000 1.242 153 K HN 0.468 nan 8.250 nan 0.000 0.491 154 E N 1.063 121.347 120.200 0.140 0.000 2.182 154 E HA 0.179 4.531 4.350 0.002 0.000 0.258 154 E C -0.323 176.327 176.600 0.083 0.000 0.879 154 E CA -0.502 55.977 56.400 0.131 0.000 0.754 154 E CB 1.663 31.480 29.700 0.195 0.000 1.162 154 E HN 0.176 nan 8.360 nan 0.000 0.419 155 E N 4.709 124.940 120.200 0.051 0.000 2.384 155 E HA 0.218 4.570 4.350 0.002 0.000 0.266 155 E C -0.468 176.110 176.600 -0.037 0.000 1.012 155 E CA -0.042 56.364 56.400 0.010 0.000 0.901 155 E CB 0.530 30.236 29.700 0.011 0.000 0.967 155 E HN 0.507 nan 8.360 nan 0.000 0.435 156 I N -0.222 120.288 120.570 -0.099 0.000 3.191 156 I HA 0.518 4.690 4.170 0.002 0.000 0.313 156 I C -0.894 175.127 176.117 -0.159 0.000 1.193 156 I CA -1.091 60.076 61.300 -0.222 0.000 0.968 156 I CB 2.206 39.960 38.000 -0.410 0.000 1.262 156 I HN 0.333 nan 8.210 nan 0.000 0.456 157 S N 2.046 117.639 115.700 -0.179 0.000 2.502 157 S HA 0.775 5.247 4.470 0.002 0.000 0.304 157 S C -1.023 173.500 174.600 -0.128 0.000 1.097 157 S CA -0.440 57.692 58.200 -0.114 0.000 1.045 157 S CB 1.519 64.675 63.200 -0.074 0.000 1.019 157 S HN 0.509 nan 8.310 nan 0.000 0.481 158 V N 4.923 124.778 119.914 -0.098 0.000 2.409 158 V HA 0.578 4.700 4.120 0.002 0.000 0.291 158 V C -0.216 175.844 176.094 -0.057 0.000 1.020 158 V CA -0.639 61.606 62.300 -0.092 0.000 0.848 158 V CB 1.381 33.140 31.823 -0.107 0.000 0.990 158 V HN 0.924 nan 8.190 nan 0.000 0.430 159 E N 3.437 123.612 120.200 -0.042 0.000 2.246 159 E HA 0.360 4.712 4.350 0.002 0.000 0.266 159 E C -0.617 175.973 176.600 -0.016 0.000 0.880 159 E CA -0.639 55.746 56.400 -0.025 0.000 0.762 159 E CB 1.850 31.539 29.700 -0.018 0.000 1.180 159 E HN 0.810 nan 8.360 nan 0.000 0.416 160 E N 3.703 123.893 120.200 -0.017 0.000 2.299 160 E HA 0.050 4.401 4.350 0.002 0.000 0.272 160 E C 0.062 176.654 176.600 -0.014 0.000 1.043 160 E CA -0.149 56.239 56.400 -0.019 0.000 0.895 160 E CB 1.032 30.712 29.700 -0.034 0.000 1.011 160 E HN 0.452 nan 8.360 nan 0.000 0.432 161 V N 4.430 124.339 119.914 -0.009 0.000 2.685 161 V HA 0.030 4.151 4.120 0.002 0.000 0.244 161 V C 0.483 176.570 176.094 -0.012 0.000 1.054 161 V CA 1.407 63.704 62.300 -0.006 0.000 1.076 161 V CB -0.675 31.150 31.823 0.003 0.000 0.725 161 V HN 0.869 nan 8.190 nan 0.000 0.467 162 E N 0.573 120.759 120.200 -0.023 0.000 2.392 162 E HA 0.526 4.877 4.350 0.002 0.000 0.281 162 E C -1.084 175.484 176.600 -0.053 0.000 1.088 162 E CA -1.085 55.299 56.400 -0.028 0.000 0.850 162 E CB 1.624 31.314 29.700 -0.016 0.000 1.267 162 E HN 0.348 nan 8.360 nan 0.000 0.438 163 R N 0.528 121.003 120.500 -0.042 0.000 2.781 163 R HA 0.923 5.264 4.340 0.002 0.000 0.269 163 R C -0.751 175.563 176.300 0.023 0.000 1.025 163 R CA -0.572 55.499 56.100 -0.049 0.000 0.914 163 R CB 2.033 32.261 30.300 -0.121 0.000 1.236 163 R HN 0.845 nan 8.270 nan 0.000 0.465 164 G N 0.223 109.070 108.800 0.079 0.000 2.451 164 G HA2 0.429 4.391 3.960 0.002 0.000 0.292 164 G HA3 0.429 4.391 3.960 0.002 0.000 0.292 164 G C -1.886 173.086 174.900 0.121 0.000 1.427 164 G CA -0.826 44.324 45.100 0.083 0.000 0.792 164 G HN 0.527 nan 8.290 nan 0.000 0.498 165 E N -0.242 120.013 120.200 0.091 0.000 2.290 165 E HA 0.590 4.941 4.350 0.002 0.000 0.274 165 E C -1.080 175.564 176.600 0.073 0.000 0.889 165 E CA -0.777 55.677 56.400 0.090 0.000 0.760 165 E CB 2.960 32.702 29.700 0.071 0.000 1.206 165 E HN 0.495 nan 8.360 nan 0.000 0.419 166 K N 2.148 122.606 120.400 0.097 0.000 2.572 166 K HA 0.125 4.447 4.320 0.002 0.000 0.263 166 K C -1.303 175.387 176.600 0.149 0.000 0.932 166 K CA -0.504 55.836 56.287 0.088 0.000 0.838 166 K CB 1.169 33.703 32.500 0.055 0.000 1.366 166 K HN 0.503 nan 8.250 nan 0.000 0.425 167 D N 2.570 123.039 120.400 0.115 0.000 2.737 167 D HA -0.223 4.418 4.640 0.002 0.000 0.233 167 D C 0.613 177.026 176.300 0.188 0.000 1.155 167 D CA 1.956 56.046 54.000 0.150 0.000 0.667 167 D CB -1.057 39.845 40.800 0.170 0.000 1.060 167 D HN 1.079 nan 8.370 nan 0.000 0.427 168 G N -1.423 107.418 108.800 0.069 0.000 2.176 168 G HA2 -0.327 3.634 3.960 0.002 0.000 0.253 168 G HA3 -0.327 3.634 3.960 0.002 0.000 0.253 168 G C 0.135 174.883 174.900 -0.254 0.000 0.979 168 G CA 0.292 45.334 45.100 -0.097 0.000 0.641 168 G HN 0.401 nan 8.290 nan 0.000 0.530 169 F N 1.094 121.021 119.950 -0.039 0.000 2.483 169 F HA 0.782 5.310 4.527 0.002 0.000 0.329 169 F C 0.689 176.469 175.800 -0.033 0.000 1.064 169 F CA -0.576 57.392 58.000 -0.054 0.000 0.986 169 F CB 2.276 41.235 39.000 -0.068 0.000 1.218 169 F HN 0.014 nan 8.300 nan 0.000 0.484 170 S N 0.974 116.763 115.700 0.148 0.000 2.568 170 S HA 0.832 5.303 4.470 0.002 0.000 0.293 170 S C -1.016 173.706 174.600 0.202 0.000 1.089 170 S CA -0.997 57.305 58.200 0.171 0.000 0.945 170 S CB 2.366 65.631 63.200 0.108 0.000 1.077 170 S HN 0.671 nan 8.310 nan 0.000 0.485 171 R N 1.117 121.780 120.500 0.272 0.000 2.707 171 R HA 0.749 5.090 4.340 0.002 0.000 0.272 171 R C -2.068 174.279 176.300 0.079 0.000 1.011 171 R CA -0.956 55.235 56.100 0.152 0.000 0.893 171 R CB 1.180 31.491 30.300 0.019 0.000 1.233 171 R HN 0.569 nan 8.270 nan 0.000 0.464 172 L N 1.953 123.152 121.223 -0.041 0.000 2.528 172 L HA 0.472 4.814 4.340 0.002 0.000 0.267 172 L C -1.462 175.350 176.870 -0.097 0.000 0.961 172 L CA -0.691 54.004 54.840 -0.241 0.000 0.866 172 L CB 2.139 43.842 42.059 -0.594 0.000 1.248 172 L HN 0.813 nan 8.230 nan 0.000 0.404 173 K N 4.828 125.201 120.400 -0.046 0.000 2.235 173 K HA 0.655 4.976 4.320 0.002 0.000 0.266 173 K C -1.050 175.576 176.600 0.044 0.000 0.980 173 K CA -0.542 55.755 56.287 0.017 0.000 0.849 173 K CB 1.730 34.230 32.500 -0.000 0.000 1.098 173 K HN 0.460 nan 8.250 nan 0.000 0.445 174 V N 1.015 120.990 119.914 0.102 0.000 2.864 174 V HA 0.631 4.753 4.120 0.002 0.000 0.314 174 V C -0.819 175.303 176.094 0.046 0.000 1.073 174 V CA -1.206 61.134 62.300 0.066 0.000 0.956 174 V CB 1.702 33.566 31.823 0.069 0.000 1.023 174 V HN 0.846 nan 8.190 nan 0.000 0.435 175 R N 2.556 123.066 120.500 0.016 0.000 2.265 175 R HA 0.694 5.036 4.340 0.002 0.000 0.328 175 R C -1.264 175.024 176.300 -0.019 0.000 0.969 175 R CA -0.630 55.480 56.100 0.017 0.000 0.832 175 R CB 1.128 31.437 30.300 0.015 0.000 1.139 175 R HN 0.885 nan 8.270 nan 0.000 0.457 176 I N 4.723 125.280 120.570 -0.023 0.000 2.330 176 I HA 0.259 4.430 4.170 0.002 0.000 0.289 176 I C -0.152 175.864 176.117 -0.169 0.000 1.001 176 I CA -0.476 60.734 61.300 -0.149 0.000 1.193 176 I CB 1.538 39.417 38.000 -0.201 0.000 1.345 176 I HN 0.426 nan 8.210 nan 0.000 0.461 177 K N 6.799 127.074 120.400 -0.210 0.000 2.206 177 K HA 0.551 4.872 4.320 0.002 0.000 0.264 177 K C -1.215 175.243 176.600 -0.236 0.000 0.967 177 K CA -0.477 55.756 56.287 -0.089 0.000 0.844 177 K CB 1.076 33.570 32.500 -0.010 0.000 1.099 177 K HN 0.217 nan 8.250 nan 0.000 0.441 178 F N 2.460 122.399 119.950 -0.018 0.000 2.408 178 F HA 0.323 4.852 4.527 0.004 0.000 0.325 178 F C 1.631 177.415 175.800 -0.027 0.000 1.082 178 F CA -0.755 57.224 58.000 -0.035 0.000 1.032 178 F CB 0.854 39.809 39.000 -0.076 0.000 1.259 178 F HN 0.475 nan 8.300 nan 0.000 0.503 179 K N 0.447 120.940 120.400 0.155 0.000 2.032 179 K HA -0.067 4.255 4.320 0.002 0.000 0.209 179 K C 0.038 176.681 176.600 0.073 0.000 1.048 179 K CA 1.298 57.635 56.287 0.082 0.000 0.927 179 K CB -0.209 32.327 32.500 0.061 0.000 0.712 179 K HN 0.546 nan 8.250 nan 0.000 0.441 180 N N 0.401 119.144 118.700 0.071 0.000 2.335 180 N HA 0.292 5.034 4.740 0.002 0.000 0.304 180 N C -2.723 172.775 175.510 -0.020 0.000 1.135 180 N CA -1.683 51.380 53.050 0.020 0.000 0.817 180 N CB 1.363 39.848 38.487 -0.002 0.000 1.294 180 N HN -0.182 nan 8.380 nan 0.000 0.497 181 P HA -0.057 nan 4.420 nan 0.000 0.264 181 P C 0.826 177.996 177.300 -0.218 0.000 1.179 181 P CA 0.071 63.117 63.100 -0.089 0.000 0.763 181 P CB 0.646 32.316 31.700 -0.049 0.000 0.806 182 V N -0.922 118.747 119.914 -0.407 0.000 3.485 182 V HA 0.410 4.531 4.120 0.002 0.000 0.280 182 V C 0.005 175.672 176.094 -0.712 0.000 1.495 182 V CA 0.196 62.091 62.300 -0.674 0.000 1.018 182 V CB -0.787 30.325 31.823 -1.185 0.000 0.818 182 V HN 0.195 nan 8.190 nan 0.000 0.436 183 F N 0.851 120.691 119.950 -0.184 0.000 2.575 183 F HA 0.824 5.352 4.527 0.002 0.000 0.330 183 F C 0.147 175.845 175.800 -0.170 0.000 1.056 183 F CA -0.718 57.177 58.000 -0.175 0.000 0.964 183 F CB 1.860 40.743 39.000 -0.195 0.000 1.258 183 F HN 0.036 nan 8.300 nan 0.000 0.484 184 E N 0.573 120.814 120.200 0.068 0.000 2.347 184 E HA 0.237 4.588 4.350 0.002 0.000 0.285 184 E C -1.870 174.720 176.600 -0.018 0.000 0.925 184 E CA -0.654 55.737 56.400 -0.015 0.000 0.779 184 E CB 1.376 31.090 29.700 0.024 0.000 1.233 184 E HN 0.568 nan 8.360 nan 0.000 0.414 185 Y N 2.764 123.087 120.300 0.038 0.000 2.620 185 Y HA 0.118 4.670 4.550 0.003 0.000 0.330 185 Y C 0.580 176.487 175.900 0.012 0.000 1.186 185 Y CA 0.559 58.668 58.100 0.015 0.000 1.467 185 Y CB 0.728 39.193 38.460 0.008 0.000 1.262 185 Y HN 0.239 nan 8.280 nan 0.000 0.550 186 K N 2.816 123.332 120.400 0.194 0.000 2.512 186 K HA 0.310 4.631 4.320 0.002 0.000 0.263 186 K C -0.918 175.728 176.600 0.076 0.000 0.966 186 K CA -1.359 54.990 56.287 0.103 0.000 0.851 186 K CB 1.635 34.177 32.500 0.069 0.000 1.395 186 K HN 0.356 nan 8.250 nan 0.000 0.440 187 K N 1.657 122.084 120.400 0.044 0.000 2.518 187 K HA 0.019 4.340 4.320 0.002 0.000 0.276 187 K C 0.147 176.760 176.600 0.021 0.000 0.974 187 K CA 0.310 56.612 56.287 0.024 0.000 0.986 187 K CB 0.095 32.604 32.500 0.015 0.000 0.901 187 K HN 0.486 nan 8.250 nan 0.000 0.497 188 N N 0.000 118.707 118.700 0.011 0.000 1.763 188 N HA 0.000 4.741 4.740 0.002 0.000 0.220 188 N CA 0.000 53.054 53.050 0.007 0.000 0.885 188 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667